####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_fm845
_database_code_depnum_ccdc_archive 'CCDC 2209188'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.202217325 2023
loop_
_audit_author_name
_audit_author_address
'Barbara Wicher'
;Poznan Univeristy of Medical Sciences
Poland
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2023-02-09 downloaded from the CCDC.
;
_audit_creation_date             2022-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C217 H200 N36 O41 S7 Se2), 21(O), 1.733(Cl), 23.652(C1 H1 Cl3)'
_chemical_formula_sum            'C457.60 H423.60 Cl72.63 N72 O103 S14 Se4'
_chemical_formula_weight         11918.87
_chemical_absolute_configuration TWIN
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   19.2663(6)
_cell_length_b                   27.5957(6)
_cell_length_c                   29.3722(10)
_cell_angle_alpha                107.926(2)
_cell_angle_beta                 92.018(3)
_cell_angle_gamma                100.461(2)
_cell_volume                     14541.8(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20373
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      46.72
_cell_measurement_theta_min      1.61
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    4.470
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6092
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            120984
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        50.436
_diffrn_reflns_theta_max         50.436
_diffrn_reflns_theta_min         1.588
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                28821
_reflns_number_total             49594
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.883
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.704
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1812
_refine_ls_number_reflns         49594
_refine_ls_number_restraints     2979
_refine_ls_R_factor_all          0.2396
_refine_ls_R_factor_gt           0.1993
_refine_ls_restrained_S_all      1.672
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4590
_refine_ls_wR_factor_ref         0.4962
_refine_special_details          
'Refined as a 2-component perfect inversion twin.,Twin,solvent mask'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C42E-N5G
 1.48 with sigma of 0.002
 Se4-C6H
 1.8 with sigma of 0.002
 C59A-C8C
 1.5 with sigma of 0.002
 N7C-C8C
 1.4 with sigma of 0.002
 N7C-C62A
 1.45 with sigma of 0.002
 C1CL_1-Cl1_1 = C1CL_1-Cl2_1 = C1CL_1-Cl3_1
 C1CL_2-Cl1_2 = C1CL_2-Cl2_2 = C1CL_2-Cl3_2
 C1CL_3-Cl1_3 = C1CL_3-Cl2_3 = C1CL_3-Cl3_3
 C1CL_5-Cl1_5 = C1CL_5-Cl2_5 = C1CL_5-Cl3_5
 C1CL_6-Cl1_6 = C1CL_6-Cl2_6 = C1CL_6-Cl3_6
 C1CL_7-Cl1_7 = C1CL_7-Cl2_7 = C1CL_7-Cl3_7
 C1CL_8-Cl1_8 = C1CL_8-Cl2_8 = C1CL_8-Cl3_8
 C1CL_9-Cl1_9 = C1CL_9-Cl2_9 = C1CL_9-Cl3_9
 C1CL_10-Cl1_10 = C1CL_10-Cl2_10 = C1CL_10-Cl3_10
 C1CL_11-Cl1_11 = C1CL_11-Cl2_11 = C1CL_11-Cl3_11
 C1CL_12-Cl1_12 = C1CL_12-Cl2_12 = C1CL_12-Cl3_12
 C1CL_13-Cl1_13 = C1CL_13-Cl2_13 = C1CL_13-Cl3_13
 C1CL_14-Cl1_14 = C1CL_14-Cl2_14 = C1CL_14-Cl3_14
 C1CL_16-Cl1_16 = C1CL_16-Cl2_16 = C1CL_16-Cl3_16
 C1CL_17-Cl1_17 = C1CL_17-Cl2_17 = C1CL_17-Cl3_17
 C1CL_18-Cl1_18 = C1CL_18-Cl2_18 = C1CL_18-Cl3_18
 C1CL_19-Cl1_19 = C1CL_19-Cl2_19 = C1CL_19-Cl3_19
 C1CL_20-Cl1_20 = C1CL_20-Cl2_20 = C1CL_20-Cl3_20
 C1CL_21-Cl1_21 = C1CL_21-Cl2_21 = C1CL_21-Cl3_21
 C1CL_22-Cl1_22 = C1CL_22-Cl2_22 = C1CL_22-Cl3_22
 C1CL_23-Cl1_23 = C1CL_23-Cl2_23 = C1CL_23-Cl3_23
 C1CL_25-Cl1_25 = C1CL_25-Cl2_25 = C1CL_25-Cl3_25
 C1CL_26-Cl1_26 = C1CL_26-Cl2_26 = C1CL_26-Cl3_26
 C1CL_27-Cl1_27 = C1CL_27-Cl2_27 = C1CL_27-Cl3_27
 C1CL_28-Cl1_28 = C1CL_28-Cl2_28 = C1CL_28-Cl3_28
 1.755 with sigma of 0.001
 O7C-N7C
 2.5 with sigma of 0.02
 C1TY-O1TY
 2.5 with sigma of 0.02
 N6C-C53A
 1.45 with sigma of 0.002
 C1TY-C2TY = C4TY-C3TY
 1.51 with sigma of 0.002
 C81-C68A
 1.45 with sigma of 0.002
 S1H-C1H
 1.8 with sigma of 0.002
 C8C-C62A
 2.5 with sigma of 0.02
 O22-C4GG = O22-C5GG = O3GG-C6GG
 1.43 with sigma of 0.002
 Cl1_1-Cl2_1 = Cl2_1-Cl3_1 = Cl3_1-Cl1_1
 Cl1_2-Cl2_2 = Cl2_2-Cl3_2 = Cl3_2-Cl1_2
 Cl1_3-Cl2_3 = Cl2_3-Cl3_3 = Cl3_3-Cl1_3
 Cl1_5-Cl2_5 = Cl2_5-Cl3_5 = Cl3_5-Cl1_5
 Cl1_6-Cl2_6 = Cl2_6-Cl3_6 = Cl3_6-Cl1_6
 Cl1_7-Cl2_7 = Cl2_7-Cl3_7 = Cl3_7-Cl1_7
 Cl1_8-Cl2_8 = Cl2_8-Cl3_8 = Cl3_8-Cl1_8
 Cl1_9-Cl2_9 = Cl2_9-Cl3_9 = Cl3_9-Cl1_9
 Cl1_10-Cl2_10 = Cl2_10-Cl3_10 = Cl3_10-Cl1_10
 Cl1_11-Cl2_11 = Cl2_11-Cl3_11 = Cl3_11-Cl1_11
 Cl1_12-Cl2_12 = Cl2_12-Cl3_12 = Cl3_12-Cl1_12
 Cl1_13-Cl2_13 = Cl2_13-Cl3_13 = Cl3_13-Cl1_13
 Cl1_14-Cl2_14 = Cl2_14-Cl3_14 = Cl3_14-Cl1_14
 Cl1_16-Cl2_16 = Cl2_16-Cl3_16 = Cl3_16-Cl1_16
 Cl1_17-Cl2_17 = Cl2_17-Cl3_17 = Cl3_17-Cl1_17
 Cl1_18-Cl2_18 = Cl2_18-Cl3_18 = Cl3_18-Cl1_18
 Cl1_19-Cl2_19 = Cl2_19-Cl3_19 = Cl3_19-Cl1_19
 Cl1_20-Cl2_20 = Cl2_20-Cl3_20 = Cl3_20-Cl1_20
 Cl1_21-Cl2_21 = Cl2_21-Cl3_21 = Cl3_21-Cl1_21
 Cl1_22-Cl2_22 = Cl2_22-Cl3_22 = Cl3_22-Cl1_22
 Cl1_23-Cl2_23 = Cl2_23-Cl3_23 = Cl3_23-Cl1_23
 Cl1_25-Cl2_25 = Cl2_25-Cl3_25 = Cl3_25-Cl1_25
 Cl1_26-Cl2_26 = Cl2_26-Cl3_26 = Cl3_26-Cl1_26
 Cl1_27-Cl2_27 = Cl2_27-Cl3_27 = Cl3_27-Cl1_27
 Cl1_28-Cl2_28 = Cl2_28-Cl3_28 = Cl3_28-Cl1_28
 2.885 with sigma of 0.001
 C6GG-C5GG = C4GG-C1H
 1.51 with sigma of 0.002
 C1H-O22
 2.5 with sigma of 0.02
 N12C-C28B
 1.485 with sigma of 0.002
 O22-C6GG
 2.5 with sigma of 0.02
 C5GG-O3GG
 2.5 with sigma of 0.02
 C4GG-C5GG
 2.5 with sigma of 0.02
 N12C-C3
 1.45 with sigma of 0.002
 C9G-C66E
 1.48 with sigma of 0.002
 O3GG-C85
 1.43 with sigma of 0.002
 C85-C6GG
 2.5 with sigma of 0.02
 N9G-C9G
 1.43 with sigma of 0.002
 N5G-C6G
 1.45 with sigma of 0.002
 N9G-C10G
 1.45 with sigma of 0.002
 C69E-C10G
 1.5 with sigma of 0.002
 N6C-C7C
 1.4 with sigma of 0.002
 C50A-C7C
 1.5 with sigma of 0.002
 C57E-N7G
 2.5 with sigma of 0.02
 C6G-C39E
 1.48 with sigma of 0.002
 C20D-C21D = C20D-C22D
 1.53 with sigma of 0.002
 N2G-C2G
 1.4 with sigma of 0.002
 C13G-C16F
 1.5 with sigma of 0.002
 N4G-C5G
 1.4 with sigma of 0.002
 N4G-C33E
 1.45 with sigma of 0.002
 C2G-C16E
 1.5 with sigma of 0.002
 N2G-C19E
 1.45 with sigma of 0.002
 N12G-C13G
 1.4 with sigma of 0.002
 N12G-C19F
 1.45 with sigma of 0.002
 C15G-C34F = N18G-C20G
 1.4 with sigma of 0.002
 C20G-C66F
 1.5 with sigma of 0.002
 C19G-C57F
 1.5 with sigma of 0.002
 C28F-C14G
 2.5 with sigma of 0.02
 C12D-O9D
 1.45 with sigma of 0.002
 C14D-C13D
 1.51 with sigma of 0.002
 C20D-C19D
 1.51 with sigma of 0.002
 C15H-C16H
 1.51 with sigma of 0.002
 C16H-O11H
 1.51 with sigma of 0.002
 S7H-C15H
 1.8 with sigma of 0.002
 O4E-C79F
 1.43 with sigma of 0.002
 C9D-C10D
 1.51 with sigma of 0.002
 O8D-C10D
 1.42 with sigma of 0.002
 S5H-C8H
 1.8 with sigma of 0.002
 O8D-C11D = O9D-C12D
 1.43 with sigma of 0.002
 C12D-C11D
 1.51 with sigma of 0.002
 C15H-O11H
 2.5 with sigma of 0.02
 S6D-C9D
 1.8 with sigma of 0.002
 O7D-C3D
 1.43 with sigma of 0.002
 C4D-C3D
 1.51 with sigma of 0.002
 S7H-C16H
 2.8 with sigma of 0.02
 C79F-C78F
 2.5 with sigma of 0.02
 C11H-O9H
 2.5 with sigma of 0.02
 C12H-C13H = C80-C13H
 1.51 with sigma of 0.002
 O5H-C12H
 1.41 with sigma of 0.002
 C10H-C9H
 2.5 with sigma of 0.02
 C8H-C9H = C11H-C10H
 1.5 with sigma of 0.002
 O10H-C10H
 2.5 with sigma of 0.02
 O10H-C11H = O9H-C10H = O9H-C9H
 1.41 with sigma of 0.002
 C1D-O7D
 2.5 with sigma of 0.02
 O7D-C4D
 2.5 with sigma of 0.02
 C18D-C17D
 1.51 with sigma of 0.002
 S3H-C5H
 1.8 with sigma of 0.002
 O10D-C15D
 1.43 with sigma of 0.002
 S3D-C6D
 1.8 with sigma of 0.002
 S8D-C17D
 1.8 with sigma of 0.002
 O1EE-C18D
 1.43 with sigma of 0.002
 O1KK-C7D
 1.43 with sigma of 0.002
 C7D-C6D
 1.51 with sigma of 0.002
 O1Z-C3D
 2.5 with sigma of 0.02
 O1Z-C4D
 1.43 with sigma of 0.002
 C16D-C15D
 1.51 with sigma of 0.002
 N15C-C50B
 1.41 with sigma of 0.002
 Se1D-C5D
 1.9 with sigma of 0.002
 C47B-C17C
 1.48 with sigma of 0.002
 C22D-C20D = C21D-C20D
 1.51 with sigma of 0.002
 N15C-C17C
 1.35 with sigma of 0.002
 S2H-C4H
 1.8 with sigma of 0.002
 O10D-C14D = O10D-C15D
 1.42 with sigma of 0.002
 C20H-C18H = C19H-C18H = C18H-C17H
 1.51 with sigma of 0.002
 O1YY-C16D
 1.42 with sigma of 0.002
 C5C-C33A
 1.48 with sigma of 0.002
 C48F-C18G
 1.48 with sigma of 0.002
 N13C-C14C
 1.35 with sigma of 0.002
 N16G-C18G
 1.35 with sigma of 0.002
 N13C-C15C
 1.35 with sigma of 0.002
 C36B-C15C
 1.48 with sigma of 0.002
 S5D-C8D
 1.8 with sigma of 0.002
 O9D-C12D
 1.42 with sigma of 0.002
 N14C-C16C
 1.35 with sigma of 0.002
 C40B-C16C
 1.48 with sigma of 0.002
 N4C-C5C
 1.35 with sigma of 0.002
 C80-C13H
 1.45 with sigma of 0.002
 C75A-N9C
 2.5 with sigma of 0.02
 C75A-C10C
 1.48 with sigma of 0.002
 O21-C81
 1.25 with sigma of 0.002
 C14D-C15D
 2.5 with sigma of 0.02
 C84-C83
 1.51 with sigma of 0.002
 O4D-C83
 1.45 with sigma of 0.002
 O7C-C8C
 1.25 with sigma of 0.002
 C2D-C1D
 1.54 with sigma of 0.002
 O7D-C2D
 1.45 with sigma of 0.002
 O1YY-C15D
 2.5 with sigma of 0.02
 C18H-C17H
 1.51 with sigma of 0.002
 O7H-C17H
 1.48 with sigma of 0.002
 C3D-C2D
 2.5 with sigma of 0.02
 O9H-C9H = O9H-C10H = O10H-C11H
 1.43 with sigma of 0.002
 C1OP-C18D
 2.5 with sigma of 0.02
 O1EE-C1OP
 1.43 with sigma of 0.002
 O1EE-C86
 2.5 with sigma of 0.02
 C86-C1OP
 1.51 with sigma of 0.002
 C3EE-C12D
 2.5 with sigma of 0.02
 O9D-C3EE
 1.43 with sigma of 0.002
 O1KK-C2RE = O2EE-C4RT = O2EE-C5YU
 1.43 with sigma of 0.002
 C4RT-C2RE
 1.51 with sigma of 0.002
 C4RT-O1KK
 2.5 with sigma of 0.02
 C2RE-O2EE
 2.5 with sigma of 0.02
 C5YU-C4RT
 2.5 with sigma of 0.02
 S10-C1D
 1.75 with sigma of 0.002
 O1EE-C17D
 2.5 with sigma of 0.02
 C18D-S8D
 2.7 with sigma of 0.02
 C3TY-O2TY
 2.5 with sigma of 0.02
 C2TY-C3TY
 2.5 with sigma of 0.02
 O1TY-C4TY
 2.5 with sigma of 0.02
 O1TY-C2TY = O1TY-C3TY = O2TY-C4TY
 1.43 with sigma of 0.002
 C4G-C28E
 1.48 with sigma of 0.002
 N3G-C4G
 1.4 with sigma of 0.002
 C3G-C25E
 1.48 with sigma of 0.002
 S2D-C2TY
 2.8 with sigma of 0.02
 S9-C1TU = S6H-C1TR
 1.75 with sigma of 0.002
 S10-C2D
 2.8 with sigma of 0.02
 C87-C1TR
 1.51 with sigma of 0.002
 C87-S6H
 2.8 with sigma of 0.02
 C88-C5H
 1.51 with sigma of 0.002
 C88-S3H
 2.8 with sigma of 0.02
 C91-C90
 2.5 with sigma of 0.02
 C91-C84 = C90-C84
 1.51 with sigma of 0.002
 C13D-O10D
 2.5 with sigma of 0.02
 O44-C87
 1.48 with sigma of 0.002
 S7D-C13D
 1.78 with sigma of 0.002
 O44-C1TR
 2.5 with sigma of 0.02
 O1KK-C6D
 2.5 with sigma of 0.02
 C14D-S7D
 2.8 with sigma of 0.02
 C16D-O10D
 2.5 with sigma of 0.02
 O44-C92
 1.48 with sigma of 0.002
 C92-C87
 2.5 with sigma of 0.02
 S2D-C1TY
 1.78 with sigma of 0.002
 O3A-C77B
 1.3 with sigma of 0.002
 C7A-C1C
 1.49 with sigma of 0.002
 C37F-C16G
 1.48 with sigma of 0.002
 C82-C71A
 1.49 with sigma of 0.002
 C77B-C74B
 1.48 with sigma of 0.002
 O3A-O4A
 2.5 with sigma of 0.02
 C7B-C11C
 1.48 with sigma of 0.002
 O6H-C59F
 1.38 with sigma of 0.002
3. Restrained planarity
 C60F, N17G, C19G, O16G, C57F
 with sigma of 0.001
 C66E, C9G, O8G, N9G
 with sigma of 0.001
 C66E, C9G, O8G, N9G, C10G, C69E
 with sigma of 0.001
 C11G, O9G, N10G, C1F
 with sigma of 0.001
 C61E, C48E, C7G, O6G, N6G, C51E
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uiso(C58A) = Uiso(C54A) = Uiso(C56A) = Uiso(C61A) = Uiso(C59A) = Uiso(C60A) =
Uiso(C53A) = Uiso(N8A) = Uiso(C55A) = Uiso(C57A)
Uiso(C67A) = Uiso(C68A) = Uiso(C70A) = Uiso(C65A) = Uiso(C63A) = Uiso(C64A) =
Uiso(C62A) = Uiso(C69A) = Uiso(C66A)
Uiso(C70A) = Uiso(C64A) = Uiso(C62A) = Uiso(C68A) = Uiso(C67A) = Uiso(N9A) =
Uiso(C63A) = Uiso(C66A) = Uiso(C65A) = Uiso(C69A)
Uiso(C65A) = Uiso(C68A) = Uiso(N9A) = Uiso(C63A) = Uiso(C66A) = Uiso(C64A) =
Uiso(C70A) = Uiso(C62A) = Uiso(C67A) = Uiso(C69A)
Uiso(C1TY) = Uiso(C2TY) = Uiso(O1TY) = Uiso(C3TY) = Uiso(C4TY) = Uiso(O2TY)
Uanis(C1) = Uanis(O1G) = Uanis(N1G)
Uiso(C1H) = Uiso(C4GG) = Uiso(O22) = Uiso(C5GG) = Uiso(C6GG) = Uiso(O3GG) =
Uiso(C85)
Uanis(C6C) = Uanis(O5C) = Uanis(N5C) = Uanis(C44A)
Uanis(C26B) = Uanis(C20B) = Uanis(C24B) = Uanis(N13A) = Uanis(C22B) = Uanis(C3)
= Uanis(C21B) = Uanis(C27B) = Uanis(C19B) = Uanis(C25B) = Uanis(C23B)
Uiso(C62E) = Uiso(C67E) = Uiso(N8G) = Uiso(C60E) = Uiso(C64E) = Uiso(C65E) =
Uiso(C66E) = Uiso(C63E) = Uiso(C68E) = Uiso(C61E)
Uanis(C4B) = Uanis(C2B) = Uanis(C1B) = Uanis(C5B) = Uanis(C3B) = Uanis(C6B)
Uanis(C52A) = Uanis(C50A) = Uanis(N7A) = Uanis(C48A) = Uanis(C51A) = Uanis(C49A)
Uanis(C3) = Uanis(N12C) = Uanis(O12C)
Uanis(C32A) = Uanis(C30A) = Uanis(C29A) = Uanis(C33A) = Uanis(C31A) = Uanis(N5A)
Uanis(C11C) = Uanis(O10C) = Uanis(N10C)
Uanis(C7C) = Uanis(O6C) = Uanis(N6C)
Uanis(C54B) = Uanis(N17A) = Uanis(C57B) = Uanis(C50B) = Uanis(C52B) =
Uanis(C51B) = Uanis(C58B) = Uanis(C53B) = Uanis(C56B) = Uanis(C55B)
Uanis(O1A) = Uanis(N1A) = Uanis(O2A)
Uanis(O6C) = Uanis(C7C) = Uanis(N6C)
Uanis(C55B) = Uanis(N17A) = Uanis(C57B) = Uanis(C51B) = Uanis(C53B) =
Uanis(C52B) = Uanis(C58B) = Uanis(C54B) = Uanis(C56B) = Uanis(C50B)
Uanis(C4C) = Uanis(N3C) = Uanis(C3C) = Uanis(O3C)
Uanis(C17B) = Uanis(C12B) = Uanis(C10B) = Uanis(C14B) = Uanis(N12A) =
Uanis(C15B) = Uanis(C11B) = Uanis(C16B) = Uanis(C13B) = Uanis(C18B)
Uanis(N15C) = Uanis(O15C) = Uanis(C17C)
Uanis(C7B) = Uanis(C2B) = Uanis(C4B) = Uanis(C6B) = Uanis(C9B) = Uanis(C5B) =
Uanis(C3B) = Uanis(C8B) = Uanis(C1B) = Uanis(N11A)
Uanis(C35B) = Uanis(C31B) = Uanis(C29B) = Uanis(C33B) = Uanis(C32B) =
Uanis(N14A) = Uanis(C30B) = Uanis(C0CS) = Uanis(C28B) = Uanis(C34B)
Uanis(C41A) = Uanis(C35A) = Uanis(C37A) = Uanis(C40A) = Uanis(C43A) =
Uanis(C38A) = Uanis(C36A) = Uanis(C42A) = Uanis(C34A) = Uanis(N6A)
Uanis(C25A) = Uanis(C21A) = Uanis(C23A) = Uanis(C28A) = Uanis(C26A) =
Uanis(C27A) = Uanis(C20A) = Uanis(N4A) = Uanis(C22A) = Uanis(C24A)
Uanis(C46A) = Uanis(C52A) = Uanis(C50A) = Uanis(C44A) = Uanis(C48A) =
Uanis(C49A) = Uanis(C51A) = Uanis(C47A) = Uanis(N7A) = Uanis(C45A)
Uanis(C36B) = Uanis(C47B) = Uanis(C42B) = Uanis(O14C) = Uanis(C44B) =
Uanis(C43B) = Uanis(C16C) = Uanis(C40B) = Uanis(C49B) = Uanis(C45B) =
Uanis(C38B) = Uanis(C39B) = Uanis(N14C) = Uanis(C41B) = Uanis(C48B) =
Uanis(C37B) = Uanis(N16A) = Uanis(C46B) = Uanis(N15A)
Uanis(N4C) = Uanis(O4C) = Uanis(C5C)
Uanis(N14C) = Uanis(C16C) = Uanis(O14C)
Uanis(C14A) = Uanis(C16A) = Uanis(C18A) = Uanis(C11A) = Uanis(C13A) =
Uanis(C12A) = Uanis(N3A) = Uanis(C20) = Uanis(C17A) = Uanis(C15A)
Uanis(O13C) = Uanis(C14C) = Uanis(N13C)
Uanis(C64B) = Uanis(N18A) = Uanis(C66B) = Uanis(C60B) = Uanis(C62B) =
Uanis(C61B) = Uanis(C67B) = Uanis(C63B) = Uanis(C65B) = Uanis(C59B)
Uiso(C1D) = Uiso(O7D) = Uiso(C3D) = Uiso(C4D)
Uanis(N14G) = Uanis(C16G) = Uanis(C15G) = Uanis(O13G)
Uanis(C9E) = Uanis(C1E) = Uanis(C3E) = Uanis(C7E) = Uanis(C6E) = Uanis(N2E) =
Uanis(C4E) = Uanis(C5E) = Uanis(C2E) = Uanis(C8E)
Uanis(C14E) = Uanis(C10E) = Uanis(C12E) = Uanis(N3E) = Uanis(C17E) =
Uanis(C16E) = Uanis(C11E) = Uanis(C18E) = Uanis(C13E) = Uanis(C15E)
Uanis(C74F) = Uanis(C77F) = Uanis(C75F) = Uanis(C72F) = Uanis(C70F) =
Uanis(C71F) = Uanis(C76F) = Uanis(C69F) = Uanis(N19E) = Uanis(C73F)
Uanis(N12G) = Uanis(C13G) = Uanis(O11G)
Uanis(C44F) = Uanis(C48F) = Uanis(C6) = Uanis(C42F) = Uanis(C46F) = Uanis(C47F)
= Uanis(N16E) = Uanis(C45F) = Uanis(C49F) = Uanis(C43F)
Uanis(C41F) = Uanis(C39F) = Uanis(C38F) = Uanis(N15E) = Uanis(C40F) =
Uanis(C37F)
Uanis(C46E) = Uanis(C48E) = Uanis(C50E) = Uanis(C42E) = Uanis(C44E) =
Uanis(C43E) = Uanis(N7E) = Uanis(C45E) = Uanis(C49E) = Uanis(C47E)
Uanis(C6F) = Uanis(C72E) = Uanis(C71E) = Uanis(O9G) = Uanis(C70E) = Uanis(C4F)
= Uanis(C5F) = Uanis(N10G) = Uanis(C2F) = Uanis(C3F) = Uanis(C69E) =
Uanis(N11E) = Uanis(C9F) = Uanis(C1F) = Uanis(C73E) = Uanis(C7F) = Uanis(C11G)
= Uanis(C8F) = Uanis(N10E)
Uanis(C18F) = Uanis(C10F) = Uanis(C12F) = Uanis(C16F) = Uanis(C15F) =
Uanis(N12E) = Uanis(C11F) = Uanis(C14F) = Uanis(C13F) = Uanis(C17F)
Uanis(C34E) = Uanis(N6E) = Uanis(C40E) = Uanis(C38E) = Uanis(C36E) =
Uanis(C37E) = Uanis(C41E) = Uanis(C35E) = Uanis(C39E) = Uanis(C33E)
Uanis(C32E) = Uanis(C30E) = Uanis(C29E) = Uanis(N5E) = Uanis(C31E) = Uanis(C28E)
Uiso(C15H) = Uiso(C16H) = Uiso(O11H)
Uanis(O1C) = Uanis(C9A) = Uanis(C4A) = Uanis(C7A) = Uanis(C2A) = Uanis(C6A) =
Uanis(C8A) = Uanis(C1C) = Uanis(C1A) = Uanis(C5A) = Uanis(C3A) = Uanis(N1C) =
Uanis(N2A)
Uanis(C24E) = Uanis(C20E) = Uanis(C22E) = Uanis(C27E) = Uanis(C25E) =
Uanis(C26E) = Uanis(C19E) = Uanis(N4E) = Uanis(C21E) = Uanis(C23E)
Uanis(C65F) = Uanis(N18E) = Uanis(C67F) = Uanis(C63F) = Uanis(C61F) =
Uanis(C62F) = Uanis(C66F) = Uanis(C60F) = Uanis(C68F) = Uanis(C64F) =
Uanis(O17G) = Uanis(C20G) = Uanis(N18G)
Uanis(C30F) = Uanis(N14E) = Uanis(C35F) = Uanis(C32F) = Uanis(C28F) =
Uanis(C33F) = Uanis(C36F) = Uanis(C29F) = Uanis(C34F) = Uanis(C31F)
Uanis(O2D) = Uanis(C45A) = Uanis(N7A) = Uanis(C49A) = Uanis(C47A) = Uanis(C52A)
= Uanis(C44A) = Uanis(C51A) = Uanis(C46A) = Uanis(C48A) = Uanis(C50A)
Uanis(O11C) = Uanis(N11C) = Uanis(C12C)
Uanis(C73A) = Uanis(C71A) = Uanis(N10A) = Uanis(C74A) = Uanis(C72A) =
Uanis(C75A)
Uanis(C9G) = Uanis(O8G) = Uanis(N9G) = Uanis(C10G)
Uanis(C53F) = Uanis(N17E) = Uanis(C58F) = Uanis(C51F) = Uanis(C55F) =
Uanis(C56F) = Uanis(C59F) = Uanis(C54F) = Uanis(C57F) = Uanis(C52F) =
Uanis(N16G) = Uanis(C18G) = Uanis(O15G)
Uanis(C73B) = Uanis(C71B) = Uanis(C69B) = Uanis(C74B) = Uanis(C76B) =
Uanis(C75B) = Uanis(C70B) = Uanis(C72B) = Uanis(C68B) = Uanis(N19A) =
Uanis(N17C) = Uanis(C19C) = Uanis(O17C)
Uanis(N2G) = Uanis(C2G) = Uanis(O2G)
Uanis(C14G) = Uanis(N13G) = Uanis(O12G)
Uanis(O3G) = Uanis(N3G) = Uanis(C4G)
Uanis(N4G) = Uanis(C5G) = Uanis(O4G)
Uanis(O5D) = Uanis(C51B) = Uanis(N17A) = Uanis(C55B) = Uanis(C53B) =
Uanis(C58B) = Uanis(C50B) = Uanis(C57B) = Uanis(C52B) = Uanis(C54B) =
Uanis(C56B)
Uanis(C59E) = Uanis(C51E) = Uanis(C53E) = Uanis(C57E) = Uanis(C56E) =
Uanis(N8E) = Uanis(C54E) = Uanis(C55E) = Uanis(C52E) = Uanis(C58E)
Uanis(C23F) = Uanis(C19F) = Uanis(C21F) = Uanis(N13E) = Uanis(C26F) =
Uanis(C25F) = Uanis(C22F) = Uanis(C27F) = Uanis(C20F) = Uanis(C24F)
Uanis(O1E) = Uanis(N1E) = Uanis(O2E)
Uiso(C8H) = Uiso(C9H) = Uiso(O9H) = Uiso(C10H) = Uiso(C11H) = Uiso(O10H)
Uanis(S3H) = Uanis(C36E) = Uanis(C34E) = Uanis(C57E) = Uanis(C38E) =
Uanis(C59E) = Uanis(C35E) = Uanis(C55E) = Uanis(C37E) = Uanis(C58E) =
Uanis(C33E) = Uanis(C56E) = Uanis(N8E)
Uanis(S8D) = Uanis(C60B) = Uanis(N18A) = Uanis(C64B) = Uanis(C62B) =
Uanis(C67B) = Uanis(C59B) = Uanis(C66B) = Uanis(C61B) = Uanis(C63B) =
Uanis(C65B)
Uanis(S2H) = Uanis(C34E) = Uanis(N6E) = Uanis(C39E) = Uanis(C36E) = Uanis(C41E)
= Uanis(C35E) = Uanis(C37E) = Uanis(C33E) = Uanis(C40E) = Uanis(C38E)
Uanis(S2D) = Uanis(C35A) = Uanis(N6A) = Uanis(C40A) = Uanis(C37A) = Uanis(C43A)
= Uanis(C34A) = Uanis(C42A) = Uanis(C36A) = Uanis(C38A) = Uanis(C41A)
Uanis(N7G) = Uanis(C8G) = Uanis(O7G)
Uanis(S5D) = Uanis(C2B) = Uanis(N11A) = Uanis(C6B) = Uanis(C4B) = Uanis(C9B) =
Uanis(C3B) = Uanis(C8B) = Uanis(C1B) = Uanis(C5B) = Uanis(C7B)
Uanis(C15C) = Uanis(N13C) = Uanis(C14C) = Uanis(O13C)
Uanis(C73E) = Uanis(C69E) = Uanis(C70E) = Uanis(C72E) = Uanis(N10E) =
Uanis(C71E) = Uanis(C9G) = Uanis(O8G) = Uanis(C10G) = Uanis(N9G)
Uanis(N4G) = Uanis(N6E) = Uanis(C37E) = Uanis(C28E) = Uanis(C33E) = Uanis(C38E)
= Uanis(N5E) = Uanis(C32E) = Uanis(C40E) = Uanis(C34E) = Uanis(O4G) =
Uanis(C30E) = Uanis(C31E) = Uanis(C36E) = Uanis(C41E) = Uanis(C5G) =
Uanis(C39E) = Uanis(C35E) = Uanis(C29E) = Uanis(O5G) = Uanis(N5G) = Uanis(C6G)
= Uanis(S2H)
Uanis(N5G) = Uanis(C6G) = Uanis(O5G)
Uanis(O13G) = Uanis(C36F) = Uanis(C28F) = Uanis(C35F) = Uanis(C30F) =
Uanis(N14E) = Uanis(C31F) = Uanis(C15G) = Uanis(C32F) = Uanis(C33F) =
Uanis(C29F) = Uanis(C16G) = Uanis(C34F) = Uanis(N14G)
Uiso(C12H) = Uiso(C80) = Uiso(C13H)
Uiso(C9D) = Uiso(C10D) = Uiso(C11D) = Uiso(O8D) = Uiso(C12D) = Uiso(O9D)
Uanis(O3D) = Uanis(C10B) = Uanis(N12A) = Uanis(C15B) = Uanis(C12B) =
Uanis(C18B) = Uanis(C13B) = Uanis(C17B) = Uanis(C11B) = Uanis(C14B) =
Uanis(C16B)
Uanis(N16C) = Uanis(C57B) = Uanis(C51B) = Uanis(N17A) = Uanis(C53B) =
Uanis(C54B) = Uanis(C56B) = Uanis(C18C) = Uanis(C52B) = Uanis(C58B) =
Uanis(C50B) = Uanis(O16C) = Uanis(C55B)
Uanis(O21) = Uanis(C75A) = Uanis(C73A) = Uanis(C81) = Uanis(C72A) = Uanis(N20)
= Uanis(C74A) = Uanis(C82) = Uanis(N10A) = Uanis(C71A) = Uanis(C10C) =
Uanis(N9C) = Uanis(O9C)
Uiso(Cl3_1) = Uiso(C1CL_1) = Uiso(Cl2_1)
Uiso(Cl1_7) = Uiso(C1CL_7) = Uiso(Cl2_7) = Uiso(Cl3_7)
Uanis(N11G) = Uanis(C12G) = Uanis(O10G)
Uanis(C4G) = Uanis(C31E) = Uanis(C29E) = Uanis(N3G) = Uanis(C28E) = Uanis(C3G)
= Uanis(C30E) = Uanis(O3G) = Uanis(C32E) = Uanis(N5E)
Uanis(N2C) = Uanis(C2C) = Uanis(O2C)
Uiso(O1YY) = Uiso(C16D) = Uiso(C15D) = Uiso(O10D) = Uiso(C14D) = Uiso(C13D)
Uiso(Cl2_3) = Uiso(Cl1_3) = Uiso(Cl3_3) = Uiso(C1CL_3)
Uanis(N15G) = Uanis(C17G) = Uanis(O14G)
Uiso(C86) = Uiso(C1OP) = Uiso(O1EE) = Uiso(C18D) = Uiso(C17D)
Uiso(C5YU) = Uiso(O2EE) = Uiso(C4RT) = Uiso(C2RE) = Uiso(O1KK) = Uiso(C7D) =
Uiso(C6D)
Uiso(O1Z) = Uiso(C4D) = Uiso(C3D) = Uiso(O7D) = Uiso(C2D) = Uiso(C1D)
Uiso(Cl2_1) = Uiso(C1CL_1) = Uiso(Cl3_1) = Uiso(Cl1_1)
Uiso(Cl2_6) = Uiso(Cl3_6) = Uiso(C1CL_6) = Uiso(Cl1_6)
Uiso(O7H) = Uiso(C17H) = Uiso(C18H) = Uiso(C19H) = Uiso(C20H)
Uiso(Cl1_23) = Uiso(C1CL_23) = Uiso(Cl3_23) = Uiso(Cl2_23)
Uiso(C1CL_22) = Uiso(Cl3_22) = Uiso(Cl1_22) = Uiso(Cl2_22)
Uiso(C83) = Uiso(C84) = Uiso(C91) = Uiso(C90)
Uiso(Cl3_17) = Uiso(C1CL_17) = Uiso(Cl1_17) = Uiso(Cl2_17)
Uanis(C3C) = Uanis(O3C) = Uanis(N3C) = Uanis(C4C) = Uanis(C26A) = Uanis(C27A) =
Uanis(N4A)
Uiso(C5H) = Uiso(C88)
Uiso(C1CL_25) = Uiso(Cl1_25) = Uiso(Cl3_25) = Uiso(Cl2_25)
Uiso(Cl1_2) = Uiso(Cl3_2) = Uiso(Cl2_2) = Uiso(C1CL_2)
Uiso(Cl3_21) = Uiso(C1CL_21) = Uiso(Cl1_21) = Uiso(Cl2_21)
Uiso(Cl1_28) = Uiso(C1CL_28) = Uiso(Cl3_28) = Uiso(Cl2_28)
Uanis(C14F) = Uanis(C17F) = Uanis(C16F) = Uanis(C15F) = Uanis(C18F) =
Uanis(N12E) = Uanis(O4H)
Uanis(C18A) = Uanis(C13A) = Uanis(C11A) = Uanis(C16A) = Uanis(C15A) =
Uanis(N3A) = Uanis(C12A) = Uanis(C14A) = Uanis(C20) = Uanis(C17A) = Uanis(S10)
Uiso(Cl2_20) = Uiso(C1CL_20) = Uiso(Cl3_20) = Uiso(Cl1_20)
Uanis(O1D) = Uanis(C4A) = Uanis(N2A) = Uanis(C6A) = Uanis(C2A) = Uanis(C9A) =
Uanis(C3A) = Uanis(C8A) = Uanis(C1A) = Uanis(C5A) = Uanis(C7A)
Uiso(Cl18) = Uiso(Cl1_12) = Uiso(Cl3_12) = Uiso(Cl17) = Uiso(Cl2_12) =
Uiso(C1CL_12)
Uiso(Cl1_18) = Uiso(C1CL_18) = Uiso(Cl3_18) = Uiso(Cl2_18)
5. Rigid body (RIGU) restrains
 N1G, C5E, C4E, C8E, C2E, N2E, C9E, C9H, C3E, C6E, C1E, O1G, C7E, N1E, O2E, O1E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45B, C49B, C47B, C41B, C43B, C42B, C48B, C44B, N16A, C46B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4C, N3C, C3C, O3C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1C, C1C, O1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36B, C38B, C39B, N15A, C37B, C40B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32B, C29B, C31B, C35B, C33B, C34B, C28B, N14A, C30B, C0CS
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2C, C2C, O2C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14B, C18B, C16B, C10B, C12B, C11B, C17B, C13B, N12A, C15B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9B, C3B, C1B, C7B, C6B, N11A, C2B, C5B, C4B, C8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56B, C50B, C52B, C55B, C58B, C54B, C53B, C57B, C51B, N17A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65B, C60B, C62B, C64B, C67B, C63B, C61B, C66B, C59B, N18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24A, C20A, C22A, C27A, N4A, C26A, C21A, C25A, C23A, C28A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C73A, C71A, N10A, C74A, C72A, C75A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18A, C13A, C11A, C16A, C15A, N3A, C12A, C14A, C20, C17A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9A, C3A, C1A, C7A, C6A, N2A, C2A, C5A, C4A, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52A, C46A, C44A, C50A, C49A, N7A, C45A, C48A, C47A, C51A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70B, C71B, C72B, C75B, C74B, N19A, C73B, C76B, C69B, C68B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42A, C36A, C34A, C38A, N6A, C40A, C35A, C41A, C37A, C43A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9C, C10C, N9C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4C, C5C, O4C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32A, C30A, C29A, C33A, C31A, N5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10G, N9G, C9G, O8G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6G, C48E, C45E, C50E, C43E, C47E, C49E, C7G, C42E, N7E, C44E, N6G, C46E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4G, C23E, C20E, C27E, C22E, C25E, O3G, N3G, C24E, N4E, C19E, C3G, C21E, C26E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C73F, C75F, C77F, C69F, C71F, C70F, N19E, C72F, C76F, C74F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4G, C31E, C29E, C5G, C28E, O4G, C30E, C32E, N5E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N18G, C67F, C62F, N18E, C60F, C64F, C66F, C20G, C63F, C68F, C61F, O17G, C65F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2G, C18E, C13E, C16E, C11E, C15E, C17E, C2G, C12E, C14E, C10E, O2G, N3E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N17G, C56F, C59F, C51F, C58F, C53F, O16G, C19G, C55F, C54F, N17E, C57F, C52F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N16G, C49F, C42F, N16E, C44F, C46F, C48F, C18G, C45F, C6, C43F, O15G, C47F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7G, C56E, C54E, C59E, C52E, C57E, C55E, C8G, C53E, N8E, C51E, O7G, C58E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N15G, C40F, C38F, C17G, C37F, O14G, C39F, C41F, N15E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5G, C37E, C36E, C40E, C34E, N6E, C41E, O5G, N7G, C38E, C35E, C6G, C33E, C39E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34F, C32F, C29F, C36F, C31F, N14E, N14G, C15G, C16G, C33F, C28F, O13G, C30F,
 C35F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N13G, C24F, C22F, C27F, C20F, C25F, C23F, C14G, C21F, N13E, C19F, O12G, C26F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N12G, C18F, C13F, C16F, C11F, C15F, C17F, C13G, N6E, C14F, C12F, O11G, C10F,
 N12E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N11G, C6F, C3F, C9F, C1F, C7F, C5F, C12G, C4F, N11E, C2F, O10G, C8F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9G, C71E, C69E, C11G, N10E, N10G, C70E, C72E, C73E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Cl7)=Sof(Cl6)=1-FVAR(1)
 Sof(C1CL)=Sof(Cl2)=Sof(Cl3)=Sof(Cl1)=FVAR(1)
 Sof(Cl18)=Sof(Cl17)=1-FVAR(2)
 Sof(C1CL)=Sof(Cl2)=Sof(Cl3)=Sof(Cl1)=FVAR(2)
 Sof(Cl19)=1-FVAR(3)
 Sof(C1CL)=Sof(Cl2)=Sof(Cl3)=Sof(Cl1)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C16G(H16A,H16B), C10G(H10A,H10B), C4C(H4CA,H4CB), C4G(H4GA,H4GB), C15C(H15A,
 H15B), C82(H82A,H82B)
7.b Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C13A(H13A), C20(H20), C17A(H17A), N9C(H9C), C52F(H52F),
 C53F(H53F), C54F(H54F), C58F(H58F), N12C(H12C), N14C(H14C), C8E(H8E), C2E(H2E),
  C3E(H3E), C4E(H4E), C40E(H40E), C34E(H34E), C35E(H35E), C36E(H36E), N7C(H7C),
 C2B(H2B), C3B(H3B), C4B(H4B), C8B(H8B), N2C(H2C), C38F(H38F), C39F(H39F),
 C40F(H40F), N16G(H16G), C2A(H2A), C3A(H3A), C4A(H4A), C8A(H8A), N1C(H1C),
 N6C(H6C), C27A(H27A), C21A(H21A), C22A(H22A), C23A(H23A), C26F(H26F),
 C20F(H20F), C21F(H21F), C22F(H22F), C17E(H17E), C11E(H11E), C12E(H12E),
 C13E(H13E), N17G(H17G), N11G(H11G), N9G(H9G), C35F(H35F), C29F(H29F),
 C30F(H30F), C31F(H31F), N17C(H17C), N4C(H4C), N13C(H13C), N11C(H11C), N3C(H3C),
  N3G(H3G), N14G(H14G), C42B(H42B), C43B(H43B), C44B(H44B), C48B(H48B),
 C34B(H34B), C29B(H29B), C30B(H30B), C31B(H31B), C58E(H58E), C52E(H52E),
 C53E(H53E), C54E(H54E), C17F(H17F), C11F(H11F), C12F(H12F), C13F(H13F),
 C26E(H26E), C20E(H20E), C21E(H21E), C22E(H22E), C45A(H45A), C46A(H46A),
 C47A(H47A), C51A(H51A), C63A(H63A), C64A(H64A), C65A(H65A), C69A(H69A),
 C60A(H60A), C54A(H54A), C55A(H55A), C56A(H56A), C75B(H75B), C69B(H69B),
 C70B(H70B), C71B(H71B), N16C(H16C), C30A(H30A), C31A(H31A), C32A(H32A),
 C35A(H35A), C36A(H36A), C37A(H37A), C42A(H42A), N15C(H15C), C26B(H26B),
 C20B(H20B), C21B(H21B), C22B(H22B), C43E(H43E), C44E(H44E), C49E(H49E),
 C60B(H60B), C61B(H61B), C66B(H66B), N5G(H5G), N18G(H18G), N12G(H12G),
 C61F(H61F), C62F(H62F), C63F(H63F), C67F(H67F), C38B(H38B), C39B(H39B),
 C37B(H37B), N1G(H1G), N6G(H6G), N15G(H15G), N4G(H4G), N13G(H13G), C29E(H29E),
 C30E(H30E), C31E(H31E), N10C(H10C), C74A(H74A), C72A(H72A), C73A(H73A),
 C11B(H11B), C12B(H12B), C13B(H13B), C17B(H17B), C67E(H67E), C61E(H61E),
 C62E(H62E), C63E(H63E), C2F(H2F), C3F(H3F), C4F(H4F), N10G(H10G), N2G(H2G),
 N7G(H7G), C43F(H43F), C44F(H44F), C45F(H45F), C49F(H49F), C51B(H51B),
 C52B(H52B), C53B(H53B), C57B(H57B), C70F(H70F), C71F(H71F), C72F(H72F),
 C76F(H76F), C70E(H70E), C71E(H71E), C72E(H72E), N5C(H5C), N20(H20A)
7.c Fitted hexagon refined as free rotating group:
 N15E(C37F,C38F,C39F,C40F,C41F), C33A(N5A,C29A,C30A,C31A,C32A), C38B(C39B,C40B,
 N15A,C36B,C37B), C28E(C29E,C30E,C31E,C32E,N5E), C74A(C75A,N10A,C71A,C72A,C73A),
  C69E(C70E,C71E,C72E,C73E,N10E)
7.d Tetrahedral OH refined with riding coordinates:
 O4H(H4H), O2D(H2D), O2H(H2H), O5D(H5D), O6H(H6H), O1H(H1H), O1D(H1D), O3D(H3D)
7.e Naphthalene refined as free rotating group:
 C11A(C12A,C13A,C20,C14A,C15A,N3A,C16A,C17A,C18A), C51F(C52F,C53F,C54F,C55F,
 C56F,N17E,C57F,C58F,C59F), N2E(C7E,C8E,C9E,C5E,C6E,C1E,C2E,C3E,C4E), N6E(C39E,
 C40E,C41E,C37E,C38E,C33E,C34E,C35E,C36E), C1B(C2B,C3B,C4B,C5B,C6B,N11A,C7B,C8B,
 C9B), C1A(C2A,C3A,C4A,C5A,C6A,N2A,C7A,C8A,C9A), N4A(C26A,C27A,C28A,C24A,C25A,
 C20A,C21A,C22A,C23A), N13E(C25F,C26F,C27F,C23F,C24F,C19F,C20F,C21F,C22F),
 N3E(C16E,C17E,C18E,C14E,C15E,C10E,C11E,C12E,C13E), N14E(C34F,C35F,C36F,C32F,
 C33F,C28F,C29F,C30F,C31F), C41B(C42B,C43B,C44B,C45B,C46B,N16A,C47B,C48B,C49B),
 N14A(C33B,C34B,C35B,C0CS,C32B,C28B,C29B,C30B,C31B), N8E(C57E,C58E,C59E,C55E,
 C56E,C51E,C52E,C53E,C54E), N12E(C16F,C17F,C18F,C14F,C15F,C10F,C11F,C12F,C13F),
 N4E(C25E,C26E,C27E,C23E,C24E,C19E,C20E,C21E,C22E), C44A(C45A,C46A,C47A,C48A,
 C49A,N7A,C50A,C51A,C52A), C62A(C63A,C64A,C65A,C66A,C67A,N9A,C68A,C69A,C70A),
 N8A(C59A,C60A,C61A,C57A,C58A,C53A,C54A,C55A,C56A), N19A(C74B,C75B,C76B,C72B,
 C73B,C68B,C69B,C70B,C71B), C34A(C35A,C36A,C37A,C38A,C40A,N6A,C41A,C42A,C43A),
 N13A(C25B,C26B,C27B,C23B,C24B,C19B,C20B,C21B,C22B), C42E(C43E,C44E,C45E,C46E,
 C47E,N7E,C48E,C49E,C50E), C59B(C60B,C61B,C62B,C63B,C64B,N18A,C65B,C66B,C67B),
 C60F(C61F,C62F,C63F,C64F,C65F,N18E,C66F,C67F,C68F), C10B(C11B,C12B,C13B,C14B,
 C15B,N12A,C16B,C17B,C18B), N8G(C66E,C67E,C68E,C64E,C65E,C60E,C61E,C62E,C63E),
 N11E(C7F,C8F,C9F,C5F,C6F,C1F,C2F,C3F,C4F), C42F(C43F,C44F,C45F,C46F,C47F,N16E,
 C48F,C49F,C6), C50B(C51B,C52B,C53B,C54B,C55B,N17A,C56B,C57B,C58B), C69F(C70F,
 C71F,C72F,C73F,C74F,N19E,C75F,C76F,C77F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1TU C 0.0311(18) 0.2805(14) 0.1327(12) 0.141(13) Uiso 1 1 d D . . . .
C1TR C 0.0650(13) 0.5052(8) 0.0794(11) 0.126(11) Uiso 1 1 d D . . . .
C1TY C 1.076(3) 0.870(2) 0.7143(16) 0.40(2) Uiso 1 1 d D . . . .
C2TY C 1.086(4) 0.8595(14) 0.7613(15) 0.40(2) Uiso 1 1 d D . . . .
O1TY O 1.080(2) 0.8066(15) 0.7598(19) 0.40(2) Uiso 1 1 d D . . . .
C3TY C 1.141(3) 0.7832(17) 0.7571(18) 0.40(2) Uiso 1 1 d D . . . .
C4TY C 1.189(2) 0.799(3) 0.803(2) 0.40(2) Uiso 1 1 d D . . . .
O2TY O 1.257(3) 0.832(2) 0.807(2) 0.40(2) Uiso 1 1 d D . . . .
O1Z O 0.828(3) 1.179(2) 0.9068(18) 0.40(2) Uiso 1 1 d D . . . .
C6D C 0.7133(16) 0.880(3) 0.8339(16) 0.338(15) Uiso 1 1 d D . . . .
C15D C 1.062(2) 0.327(2) 0.774(2) 0.47(3) Uiso 1 1 d D . . . .
C7D C 0.7611(17) 0.911(3) 0.8792(16) 0.338(15) Uiso 1 1 d D . . . .
O1KK O 0.727(2) 0.931(2) 0.9215(14) 0.338(15) Uiso 1 1 d D . . . .
C17D C 0.6492(15) 0.4359(13) 0.9945(19) 0.262(12) Uiso 1 1 d D . . . .
C18D C 0.6634(18) 0.3919(14) 1.0115(19) 0.262(12) Uiso 1 1 d D . . . .
O1EE O 0.7302(15) 0.4011(12) 1.0387(13) 0.262(12) Uiso 1 1 d D . . . .
C13H C 0.1376(17) 0.5956(11) 0.4184(12) 0.144(8) Uiso 1 1 d D . . . .
C80 C 0.104(2) 0.5416(11) 0.4148(14) 0.144(8) Uiso 1 1 d D . . . .
C9H C 0.4003(15) 0.2626(17) -0.0832(9) 0.170(6) Uiso 1 1 d D . . . .
O9H O 0.3383(12) 0.2471(12) -0.1160(8) 0.170(6) Uiso 1 1 d D . . . .
C10H C 0.3407(13) 0.2313(16) -0.1666(8) 0.170(6) Uiso 1 1 d D . . . .
C11H C 0.2756(14) 0.2313(13) -0.1962(11) 0.170(6) Uiso 1 1 d D . . . .
O10H O 0.2120(13) 0.1992(11) -0.1909(10) 0.170(6) Uiso 1 1 d D . . . .
Se1D Se 1.0295(2) 0.82552(19) 0.4350(2) 0.1299(15) Uani 1 1 d D . . . .
Se1H Se 0.0051(2) 0.10640(19) 0.4525(2) 0.1383(18) Uani 1 1 d . . . . .
Se4 Se 0.0915(4) 0.3439(3) 0.4063(3) 0.234(4) Uani 1 1 d D . . . .
Se2 Se 0.9326(4) 0.5866(3) 0.4735(4) 0.267(4) Uani 1 1 d . . . . .
S8D S 0.5629(6) 0.4128(4) 0.9613(3) 0.113(2) Uani 1 1 d D . . . .
S1H S 0.4149(8) -0.1422(4) 0.1758(4) 0.159(4) Uani 1 1 d D . . . .
S6H S 0.1265(5) 0.4715(4) 0.0482(4) 0.144(4) Uani 1 1 d D . . . .
S5H S 0.4619(7) 0.2932(5) 0.0025(4) 0.162(5) Uani 1 1 d D . . . .
S7H S 0.4705(7) 0.5209(4) -0.0722(3) 0.138(4) Uani 1 1 d D . . . .
S2H S 0.0351(6) 0.0100(4) 0.1576(3) 0.1319(17) Uani 1 1 d D . . . .
S6D S 0.5745(9) 0.6412(5) 0.8847(4) 0.195(7) Uani 1 1 d D . . . .
S7D S 0.9017(6) 0.4584(5) 0.8437(5) 0.156(4) Uani 1 1 d D . . . .
O4H O 0.5125(12) 0.5294(7) 0.4359(6) 0.106(3) Uani 1 1 d . . . . .
H4H H 0.556086 0.529858 0.434205 0.159 Uiso 1 1 calc R U . . .
C11A C 0.6137(9) 0.9678(5) 0.5307(4) 0.109(2) Uani 1 1 d G . . . .
C12A C 0.5427(9) 0.9705(6) 0.5254(5) 0.109(2) Uani 1 1 d G . . . .
H12A H 0.516295 0.955209 0.494775 0.131 Uiso 1 1 calc R U . . .
C13A C 0.5103(8) 0.9956(6) 0.5650(6) 0.109(2) Uani 1 1 d G . . . .
H13A H 0.461732 0.997454 0.561362 0.131 Uiso 1 1 calc R U . . .
C20 C 0.5489(8) 1.0180(6) 0.6098(5) 0.109(2) Uani 1 1 d G . . . .
H20 H 0.526749 1.035114 0.636823 0.131 Uiso 1 1 calc R U . . .
C14A C 0.6199(8) 1.0152(4) 0.6151(4) 0.109(2) Uani 1 1 d G . . . .
C15A C 0.6523(8) 0.9901(4) 0.5755(4) 0.109(2) Uani 1 1 d G . . . .
N3A N 0.7234(8) 0.9874(5) 0.5808(5) 0.109(2) Uani 1 1 d G . . . .
C16A C 0.7620(8) 1.0098(6) 0.6256(6) 0.109(2) Uani 1 1 d G . . . .
C17A C 0.7296(9) 1.0349(6) 0.6652(5) 0.109(2) Uani 1 1 d G . . . .
H17A H 0.755987 1.050178 0.695792 0.131 Uiso 1 1 calc R U . . .
C18A C 0.6586(9) 1.0376(6) 0.6599(4) 0.109(2) Uani 1 1 d G . . . .
O2G O 0.1599(10) -0.0909(6) 0.2256(5) 0.080(3) Uani 1 1 d . . . . .
N9C N 0.6414(11) 0.6638(8) 0.7127(8) 0.092(2) Uani 1 1 d D . . . .
H9C H 0.651091 0.643510 0.685108 0.110 Uiso 1 1 calc R U . . .
O16C O 0.3655(10) 0.2897(6) 0.6941(5) 0.0711(18) Uani 1 1 d . . . . .
C51F C 0.3915(5) 0.6494(4) 0.2647(4) 0.0655(17) Uani 1 1 d G . . . .
C52F C 0.3542(5) 0.6667(4) 0.3042(5) 0.0655(17) Uani 1 1 d G . . . .
H52F H 0.303900 0.657626 0.301019 0.079 Uiso 1 1 calc R U . . .
C53F C 0.3906(6) 0.6973(4) 0.3483(4) 0.0655(17) Uani 1 1 d G . . . .
H53F H 0.365080 0.709159 0.375334 0.079 Uiso 1 1 calc R U . . .
C54F C 0.4642(6) 0.7106(4) 0.3530(3) 0.0655(17) Uani 1 1 d G . . . .
H54F H 0.489029 0.731567 0.383159 0.079 Uiso 1 1 calc R U . . .
C55F C 0.5015(5) 0.6933(3) 0.3135(3) 0.0655(17) Uani 1 1 d G . . . .
C56F C 0.4651(5) 0.6627(3) 0.2693(3) 0.0655(17) Uani 1 1 d G . . . .
N17E N 0.5024(6) 0.6454(4) 0.2299(3) 0.0655(17) Uani 1 1 d G . . . .
C57F C 0.5760(6) 0.6587(4) 0.2345(4) 0.0655(17) Uani 1 1 d DG . . . .
C58F C 0.6124(5) 0.6894(4) 0.2786(4) 0.0655(17) Uani 1 1 d G . . . .
H58F H 0.662712 0.698450 0.281817 0.079 Uiso 1 1 calc R U . . .
C59F C 0.5751(5) 0.7067(4) 0.3181(4) 0.0655(17) Uani 1 1 d DG . . . .
N12C N 0.7405(8) 0.5073(8) 0.7178(7) 0.101(3) Uani 1 1 d D . . . .
H12C H 0.698812 0.493390 0.701154 0.121 Uiso 1 1 calc R U . . .
O13C O 0.5841(8) 0.3502(5) 0.5379(5) 0.056(2) Uani 1 1 d . . . . .
O6C O 0.4916(10) 0.7166(6) 0.5358(6) 0.081(4) Uani 1 1 d . . . . .
N14C N 0.5803(11) 0.4353(8) 0.7775(7) 0.0859(19) Uani 1 1 d D . . . .
H14C H 0.585030 0.413265 0.749394 0.103 Uiso 1 1 calc R U . . .
O5C O 0.9292(8) 0.7753(6) 0.5414(6) 0.0726(18) Uani 1 1 d . . . . .
S9 S 0.0807(9) 0.2491(8) 0.0883(6) 0.243(9) Uani 1 1 d D . . . .
N2E N 0.2851(7) -0.0034(5) 0.4561(4) 0.081(2) Uani 1 1 d G . . . .
C7E C 0.3542(6) 0.0212(5) 0.4750(5) 0.081(2) Uani 1 1 d G . . . .
C8E C 0.3671(5) 0.0588(5) 0.5201(6) 0.081(2) Uani 1 1 d G . . . .
H8E H 0.414355 0.075608 0.532994 0.097 Uiso 1 1 calc R U . . .
C9E C 0.3108(6) 0.0716(5) 0.5464(4) 0.081(2) Uani 1 1 d G . . . .
C5E C 0.2416(6) 0.0470(4) 0.5276(4) 0.081(2) Uani 1 1 d G . . . .
C6E C 0.2287(5) 0.0095(4) 0.4824(4) 0.081(2) Uani 1 1 d G . . . .
C1E C 0.1596(6) -0.0152(5) 0.4636(4) 0.081(2) Uani 1 1 d G . . . .
C2E C 0.1032(5) -0.0023(6) 0.4899(6) 0.081(2) Uani 1 1 d G . . . .
H2E H 0.055970 -0.019173 0.477045 0.097 Uiso 1 1 calc R U . . .
C3E C 0.1161(6) 0.0352(6) 0.5351(6) 0.081(2) Uani 1 1 d G . . . .
H3E H 0.077583 0.044017 0.553081 0.097 Uiso 1 1 calc R U . . .
C4E C 0.1853(7) 0.0599(5) 0.5539(4) 0.081(2) Uani 1 1 d G . . . .
H4E H 0.194025 0.085522 0.584800 0.097 Uiso 1 1 calc R U . . .
O14G O 0.5407(9) 0.4613(5) 0.0669(5) 0.069(3) Uani 1 1 d . . . . .
O3C O 0.7378(7) 0.7867(5) 0.4035(6) 0.0580(15) Uani 1 1 d . . . . .
S3D S 0.6213(14) 0.8658(10) 0.8115(10) 0.308(11) Uiso 1 1 d D . . . .
N6E N 0.2241(10) 0.0841(6) 0.2680(4) 0.1319(17) Uani 1 1 d G . . . .
C39E C 0.1595(12) 0.0985(6) 0.2785(5) 0.1319(17) Uani 1 1 d DG . . . .
C40E C 0.1006(10) 0.0772(7) 0.2448(6) 0.1319(17) Uani 1 1 d G . . . .
H40E H 0.056532 0.087083 0.252003 0.158 Uiso 1 1 calc R U . . .
C41E C 0.1063(8) 0.0414(7) 0.2006(6) 0.1319(17) Uani 1 1 d G . . . .
C37E C 0.1708(8) 0.0270(5) 0.1901(4) 0.1319(17) Uani 1 1 d G . . . .
C38E C 0.2297(8) 0.0483(5) 0.2238(4) 0.1319(17) Uani 1 1 d G . . . .
C33E C 0.2943(8) 0.0338(7) 0.2133(6) 0.1319(17) Uani 1 1 d DG . . . .
C34E C 0.2999(10) -0.0020(7) 0.1691(6) 0.1319(17) Uani 1 1 d G . . . .
H34E H 0.344016 -0.011852 0.161876 0.158 Uiso 1 1 calc R U . . .
C35E C 0.2410(11) -0.0233(6) 0.1354(5) 0.1319(17) Uani 1 1 d G . . . .
H35E H 0.244891 -0.047741 0.105176 0.158 Uiso 1 1 calc R U . . .
C36E C 0.1765(10) -0.0088(6) 0.1459(4) 0.1319(17) Uani 1 1 d G . . . .
H36E H 0.136245 -0.023397 0.122880 0.158 Uiso 1 1 calc R U . . .
O15C O 0.7931(9) 0.3314(8) 0.6617(7) 0.095(4) Uani 1 1 d . . . . .
N7C N 0.7956(8) 0.7240(8) 0.6455(7) 0.107(8) Uiso 1 1 d D . . . .
H7C H 0.753452 0.712358 0.629323 0.128 Uiso 1 1 calc R U . . .
C1B C 0.6982(11) 0.6725(9) 0.7485(8) 0.182(4) Uani 1 1 d G . . . .
C2B C 0.6981(13) 0.7053(9) 0.7951(9) 0.182(4) Uani 1 1 d G . . . .
H2B H 0.655769 0.716308 0.805609 0.218 Uiso 1 1 calc R U . . .
C3B C 0.7599(15) 0.7221(9) 0.8262(7) 0.182(4) Uani 1 1 d G . . . .
H3B H 0.759787 0.744501 0.858089 0.218 Uiso 1 1 calc R U . . .
C4B C 0.8218(13) 0.7060(8) 0.8108(6) 0.182(4) Uani 1 1 d G . . . .
H4B H 0.864042 0.717456 0.832107 0.218 Uiso 1 1 calc R U . . .
C5B C 0.8220(11) 0.6732(6) 0.7642(6) 0.182(4) Uani 1 1 d G . . . .
C6B C 0.7602(11) 0.6565(6) 0.7330(6) 0.182(4) Uani 1 1 d G . . . .
N11A N 0.7603(13) 0.6236(8) 0.6864(6) 0.182(4) Uani 1 1 d G . . . .
C7B C 0.8222(15) 0.6076(8) 0.6710(7) 0.182(4) Uani 1 1 d DG . . . .
C8B C 0.8840(13) 0.6243(9) 0.7021(9) 0.182(4) Uani 1 1 d G . . . .
H8B H 0.926344 0.613338 0.691600 0.218 Uiso 1 1 calc R U . . .
C9B C 0.8839(11) 0.6571(9) 0.7488(8) 0.182(4) Uani 1 1 d G . . . .
N2C N 0.8410(14) 0.9581(10) 0.5828(12) 0.121(6) Uani 1 1 d . . . . .
H2C H 0.807159 0.944298 0.559005 0.146 Uiso 1 1 calc R U . . .
N15E N 0.5380(6) 0.5175(5) 0.1917(5) 0.067(3) Uani 1 1 d G . . . .
C37F C 0.5787(7) 0.5313(6) 0.2355(4) 0.067(3) Uani 1 1 d DG . . . .
C38F C 0.6503(7) 0.5291(6) 0.2364(4) 0.067(3) Uani 1 1 d G . . . .
H38F H 0.678112 0.538583 0.266350 0.080 Uiso 1 1 calc R U . . .
C39F C 0.6811(6) 0.5131(6) 0.1937(5) 0.067(3) Uani 1 1 d G . . . .
H39F H 0.729949 0.511625 0.194330 0.080 Uiso 1 1 calc R U . . .
C40F C 0.6403(7) 0.4993(6) 0.1499(4) 0.067(3) Uani 1 1 d G . . . .
H40F H 0.661362 0.488322 0.120658 0.080 Uiso 1 1 calc R U . . .
C41F C 0.5688(7) 0.5014(6) 0.1489(4) 0.067(3) Uani 1 1 d G . . . .
C18C C 0.4311(15) 0.2916(9) 0.6960(8) 0.0711(18) Uani 1 1 d . . . . .
C11G C 0.4640(17) 0.2573(4) 0.1701(7) 0.0963(18) Uani 1 1 d . . . . .
C16G C 0.5469(12) 0.5571(9) 0.2792(6) 0.0774(19) Uani 1 1 d D . . . .
H16A H 0.564121 0.547278 0.306610 0.093 Uiso 1 1 calc R U . . .
H16B H 0.560853 0.595328 0.287282 0.093 Uiso 1 1 calc R U . . .
N16G N 0.3658(9) 0.6119(6) 0.2193(6) 0.0655(17) Uani 1 1 d D . . . .
H16G H 0.398247 0.599890 0.201212 0.079 Uiso 1 1 calc R U . . .
C1A C 0.8746(5) 0.9496(4) 0.4227(4) 0.0713(17) Uani 1 1 d G . . . .
C2A C 0.9305(5) 0.9366(5) 0.3959(5) 0.0713(17) Uani 1 1 d G . . . .
H2A H 0.977793 0.954006 0.408138 0.086 Uiso 1 1 calc R U . . .
C3A C 0.9171(5) 0.8982(5) 0.3513(5) 0.0713(17) Uani 1 1 d G . . . .
H3A H 0.955256 0.889295 0.332973 0.086 Uiso 1 1 calc R U . . .
C4A C 0.8478(6) 0.8728(5) 0.3334(4) 0.0713(17) Uani 1 1 d G . . . .
H4A H 0.838673 0.846488 0.302887 0.086 Uiso 1 1 calc R U . . .
C5A C 0.7920(5) 0.8858(3) 0.3602(3) 0.0713(17) Uani 1 1 d G . . . .
C6A C 0.8053(5) 0.9242(3) 0.4048(3) 0.0713(17) Uani 1 1 d G . . . .
N2A N 0.7495(6) 0.9372(4) 0.4316(4) 0.0713(17) Uani 1 1 d G . . . .
C7A C 0.6802(5) 0.9118(5) 0.4137(5) 0.0713(17) Uani 1 1 d DG . . . .
C8A C 0.6668(5) 0.8734(5) 0.3691(5) 0.0713(17) Uani 1 1 d G . . . .
H8A H 0.619506 0.855977 0.356874 0.086 Uiso 1 1 calc R U . . .
C9A C 0.7227(5) 0.8603(4) 0.3423(4) 0.0713(17) Uani 1 1 d G . . . .
O6D O 0.7188(9) 0.1253(7) 0.5863(6) 0.084(5) Uiso 1 1 d . . . . .
N1C N 0.6496(11) 0.9499(7) 0.4920(7) 0.0713(17) Uani 1 1 d . . . . .
H1C H 0.696031 0.957996 0.497897 0.086 Uiso 1 1 calc R U . . .
O1G O 0.4702(10) 0.0226(6) 0.4605(6) 0.078(4) Uani 1 1 d . . . . .
N6C N 0.5942(11) 0.7443(6) 0.5902(5) 0.081(4) Uani 1 1 d D . . . .
H6C H 0.638732 0.740989 0.589880 0.098 Uiso 1 1 calc R U . . .
O3E O 0.5738(10) 0.8014(7) 0.2655(6) 0.088(5) Uiso 1 1 d . . . . .
O11C O 0.4351(10) 0.5010(6) 0.6063(6) 0.082(4) Uani 1 1 d . . . . .
C14C C 0.6099(10) 0.3791(8) 0.5819(6) 0.056(2) Uani 1 1 d D . . . .
O2D O 0.5888(8) 0.6201(6) 0.3835(6) 0.0726(18) Uani 1 1 d . . . . .
H2D H 0.544270 0.613559 0.380679 0.109 Uiso 1 1 calc R U . . .
O13G O 0.4488(9) 0.5814(7) 0.3459(6) 0.0774(19) Uani 1 1 d . . . . .
C8G C 0.248(2) 0.1607(13) 0.1930(11) 0.120(4) Uani 1 1 d . . . . .
S5D S 0.9681(8) 0.6831(5) 0.7846(5) 0.182(4) Uani 1 1 d D . . . .
S3H S 0.3999(6) 0.0606(4) 0.0734(3) 0.1319(17) Uani 1 1 d D . . . .
O2H O 0.4488(9) 0.3094(5) 0.5067(5) 0.069(4) Uani 1 1 d . . . . .
H2H H 0.489809 0.325604 0.505799 0.103 Uiso 1 1 calc R U . . .
N4A N 0.8318(4) 0.8802(4) 0.5064(4) 0.0580(15) Uani 1 1 d G . . . .
C26A C 0.8253(5) 0.8420(4) 0.4618(4) 0.0580(15) Uani 1 1 d G . . . .
C27A C 0.8851(6) 0.8253(4) 0.4428(3) 0.0580(15) Uani 1 1 d G . . . .
H27A H 0.880613 0.799099 0.412389 0.070 Uiso 1 1 calc R U . . .
C28A C 0.9515(5) 0.8468(4) 0.4683(4) 0.0580(15) Uani 1 1 d G . . . .
C24A C 0.9580(4) 0.8851(3) 0.5129(3) 0.0580(15) Uani 1 1 d G . . . .
C25A C 0.8982(4) 0.9018(3) 0.5319(3) 0.0580(15) Uani 1 1 d G . . . .
C20A C 0.9048(5) 0.9401(4) 0.5764(3) 0.0580(15) Uani 1 1 d G . . . .
C21A C 0.9711(6) 0.9616(4) 0.6020(3) 0.0580(15) Uani 1 1 d G . . . .
H21A H 0.975595 0.987800 0.632389 0.070 Uiso 1 1 calc R U . . .
C22A C 1.0309(5) 0.9449(4) 0.5829(4) 0.0580(15) Uani 1 1 d G . . . .
H22A H 1.076274 0.959660 0.600377 0.070 Uiso 1 1 calc R U . . .
C23A C 1.0244(4) 0.9067(4) 0.5384(4) 0.0580(15) Uani 1 1 d G . . . .
H23A H 1.065241 0.895227 0.525404 0.070 Uiso 1 1 calc R U . . .
N13E N 0.4084(9) 0.3853(5) 0.1511(6) 0.116(4) Uani 1 1 d G . . . .
C25F C 0.3550(8) 0.3712(6) 0.1136(7) 0.116(4) Uani 1 1 d G . . . .
C26F C 0.3671(9) 0.3435(6) 0.0674(6) 0.116(4) Uani 1 1 d G . . . .
H26F H 0.330631 0.333866 0.041737 0.139 Uiso 1 1 calc R U . . .
C27F C 0.4326(10) 0.3300(6) 0.0586(5) 0.116(4) Uani 1 1 d G . . . .
C23F C 0.4859(8) 0.3441(4) 0.0961(4) 0.116(4) Uani 1 1 d G . . . .
C24F C 0.4738(8) 0.3717(4) 0.1423(4) 0.116(4) Uani 1 1 d G . . . .
C19F C 0.5272(9) 0.3858(6) 0.1798(4) 0.116(4) Uani 1 1 d DG . . . .
C20F C 0.5927(9) 0.3723(6) 0.1710(6) 0.116(4) Uani 1 1 d G . . . .
H20F H 0.629156 0.381947 0.196656 0.139 Uiso 1 1 calc R U . . .
C21F C 0.6048(8) 0.3446(6) 0.1248(7) 0.116(4) Uani 1 1 d G . . . .
H21F H 0.649531 0.335386 0.118769 0.139 Uiso 1 1 calc R U . . .
C22F C 0.5514(9) 0.3305(6) 0.0873(5) 0.116(4) Uani 1 1 d G . . . .
H22F H 0.559690 0.311629 0.055662 0.139 Uiso 1 1 calc R U . . .
N3E N 0.3143(6) -0.0520(5) 0.3070(5) 0.080(2) Uani 1 1 d G . . . .
C16E C 0.2741(5) -0.0734(5) 0.2627(5) 0.080(2) Uani 1 1 d DG . . . .
C17E C 0.3041(7) -0.0999(5) 0.2226(4) 0.080(2) Uani 1 1 d G . . . .
H17E H 0.276570 -0.114563 0.192283 0.096 Uiso 1 1 calc R U . . .
C18E C 0.3742(7) -0.1051(5) 0.2267(3) 0.080(2) Uani 1 1 d G . . . .
C14E C 0.4144(5) -0.0836(4) 0.2710(3) 0.080(2) Uani 1 1 d G . . . .
C15E C 0.3845(5) -0.0571(3) 0.3112(3) 0.080(2) Uani 1 1 d G . . . .
C10E C 0.4247(7) -0.0357(5) 0.3555(3) 0.080(2) Uani 1 1 d G . . . .
C11E C 0.4949(7) -0.0408(5) 0.3596(4) 0.080(2) Uani 1 1 d G . . . .
H11E H 0.522349 -0.026169 0.389886 0.096 Uiso 1 1 calc R U . . .
C12E C 0.5248(6) -0.0674(5) 0.3194(5) 0.080(2) Uani 1 1 d G . . . .
H12E H 0.572817 -0.070875 0.322264 0.096 Uiso 1 1 calc R U . . .
C13E C 0.4846(6) -0.0888(5) 0.2751(5) 0.080(2) Uani 1 1 d G . . . .
H13E H 0.505128 -0.106932 0.247682 0.096 Uiso 1 1 calc R U . . .
O5D O 0.4304(9) 0.1916(6) 0.5267(5) 0.0711(18) Uani 1 1 d . . . . .
H5D H 0.386566 0.187060 0.528958 0.107 Uiso 1 1 calc R U . . .
N17G N 0.5695(11) 0.6273(3) 0.1515(5) 0.072(5) Uani 1 1 d . . . . .
H17G H 0.524875 0.627110 0.157121 0.086 Uiso 1 1 calc R U . . .
N11G N 0.2923(13) 0.3854(9) 0.2825(8) 0.101(4) Uani 1 1 d . . . . .
H11G H 0.328934 0.374418 0.268870 0.121 Uiso 1 1 calc R U . . .
O4A O 0.4793(9) 0.1824(7) 0.6988(6) 0.085(5) Uiso 1 1 d D . . . .
C10G C 0.4848(8) 0.3363(5) 0.3467(5) 0.0963(18) Uani 1 1 d D . . . .
H10A H 0.503047 0.325370 0.373107 0.116 Uiso 1 1 calc R U . . .
H10B H 0.497507 0.374708 0.356504 0.116 Uiso 1 1 calc R U . . .
N9G N 0.4083(8) 0.3199(4) 0.3393(4) 0.0963(18) Uani 1 1 d D . . . .
H9G H 0.388593 0.299052 0.310909 0.116 Uiso 1 1 calc R U . . .
N14E N 0.3324(5) 0.4975(5) 0.2496(4) 0.0774(19) Uani 1 1 d G . . . .
C34F C 0.3508(5) 0.5341(5) 0.2950(5) 0.0774(19) Uani 1 1 d DG . . . .
C35F C 0.2983(7) 0.5532(5) 0.3222(4) 0.0774(19) Uani 1 1 d G . . . .
H35F H 0.310813 0.578185 0.353285 0.093 Uiso 1 1 calc R U . . .
C36F C 0.2274(6) 0.5357(5) 0.3041(4) 0.0774(19) Uani 1 1 d G . . . .
C32F C 0.2091(5) 0.4991(4) 0.2587(3) 0.0774(19) Uani 1 1 d G . . . .
C33F C 0.2616(5) 0.4800(4) 0.2314(3) 0.0774(19) Uani 1 1 d G . . . .
C28F C 0.2432(6) 0.4434(5) 0.1860(4) 0.0774(19) Uani 1 1 d DG . . . .
C29F C 0.1724(7) 0.4259(5) 0.1678(4) 0.0774(19) Uani 1 1 d G . . . .
H29F H 0.159829 0.400864 0.136796 0.093 Uiso 1 1 calc R U . . .
C30F C 0.1199(5) 0.4450(5) 0.1951(5) 0.0774(19) Uani 1 1 d G . . . .
H30F H 0.071440 0.432978 0.182672 0.093 Uiso 1 1 calc R U . . .
C31F C 0.1382(5) 0.4815(5) 0.2405(5) 0.0774(19) Uani 1 1 d G . . . .
H31F H 0.102328 0.494582 0.259126 0.093 Uiso 1 1 calc R U . . .
C17G C 0.5216(13) 0.4775(9) 0.1020(9) 0.069(3) Uani 1 1 d . . . . .
C14G C 0.279(2) 0.3823(11) 0.1158(10) 0.112(4) Uani 1 1 d D . . . .
N17C N 0.6824(12) 0.2805(8) 0.7713(8) 0.088(2) Uani 1 1 d . . . . .
H17C H 0.639281 0.276950 0.758080 0.106 Uiso 1 1 calc R U . . .
N4C N 0.6923(11) 0.8819(8) 0.6349(7) 0.086(4) Uani 1 1 d D . . . .
H4C H 0.700524 0.859555 0.607996 0.103 Uiso 1 1 calc R U . . .
O6H O 0.6048(10) 0.7383(8) 0.3634(4) 0.115(7) Uani 1 1 d D . . . .
H6H H 0.646877 0.735009 0.367362 0.173 Uiso 1 1 calc R U . . .
O1H O 0.3208(12) 0.1089(7) 0.5887(6) 0.110(7) Uani 1 1 d . . . . .
H1H H 0.355777 0.106298 0.605001 0.165 Uiso 1 1 calc R U . . .
O1C O 0.5636(9) 0.9076(6) 0.4333(6) 0.0713(17) Uani 1 1 d . . . . .
C7C C 0.5509(10) 0.7253(8) 0.5466(5) 0.081(4) Uani 1 1 d D . . . .
N13C N 0.5664(8) 0.3938(6) 0.6163(5) 0.056(2) Uani 1 1 d D . . . .
H13C H 0.585342 0.414991 0.644816 0.067 Uiso 1 1 calc R U . . .
N11C N 0.5386(11) 0.5198(8) 0.6580(8) 0.082(4) Uani 1 1 d . . . . .
H11C H 0.583381 0.516933 0.658670 0.099 Uiso 1 1 calc R U . . .
N3C N 0.7031(8) 0.8310(6) 0.4746(7) 0.0580(15) Uani 1 1 d . . . . .
H3C H 0.716906 0.853328 0.503500 0.070 Uiso 1 1 calc R U . . .
N3G N 0.3392(14) 0.1050(10) 0.4146(9) 0.1319(17) Uani 1 1 d D . . . .
H3G H 0.323651 0.081014 0.386761 0.158 Uiso 1 1 calc R U . . .
N14G N 0.4699(10) 0.5410(8) 0.2705(8) 0.0774(19) Uani 1 1 d . . . . .
H14G H 0.450994 0.523482 0.240979 0.093 Uiso 1 1 calc R U . . .
N1A N 0.8976(16) 0.9942(10) 0.4703(10) 0.097(4) Uani 1 1 d . . . . .
O4C O 0.6004(10) 0.9160(6) 0.6689(5) 0.086(4) Uani 1 1 d . . . . .
O1A O 0.9413(12) 0.9982(7) 0.4961(7) 0.097(4) Uani 1 1 d . . . . .
C2G C 0.2008(7) -0.0636(8) 0.2566(6) 0.080(3) Uani 1 1 d D . . . .
O3G O 0.3051(14) 0.1494(8) 0.4858(8) 0.1319(17) Uani 1 1 d . . . . .
O12C O 0.7973(11) 0.5642(7) 0.7907(6) 0.101(3) Uani 1 1 d . . . . .
C41B C 0.6352(6) 0.4484(5) 0.8123(4) 0.0859(19) Uani 1 1 d G . . . .
C42B C 0.6382(7) 0.4820(6) 0.8590(5) 0.0859(19) Uani 1 1 d G . . . .
H42B H 0.596332 0.492433 0.871203 0.103 Uiso 1 1 calc R U . . .
C43B C 0.7023(8) 0.5002(5) 0.8878(4) 0.0859(19) Uani 1 1 d G . . . .
H43B H 0.704266 0.523122 0.919632 0.103 Uiso 1 1 calc R U . . .
C44B C 0.7635(7) 0.4849(5) 0.8699(3) 0.0859(19) Uani 1 1 d G . . . .
H44B H 0.807279 0.497345 0.889536 0.103 Uiso 1 1 calc R U . . .
C45B C 0.7605(6) 0.4513(4) 0.8232(3) 0.0859(19) Uani 1 1 d G . . . .
C46B C 0.6964(6) 0.4331(4) 0.7945(3) 0.0859(19) Uani 1 1 d G . . . .
N16A N 0.6935(7) 0.3996(5) 0.7478(3) 0.0859(19) Uani 1 1 d G . . . .
C47B C 0.7547(8) 0.3843(5) 0.7299(4) 0.0859(19) Uani 1 1 d DG . . . .
C48B C 0.8188(7) 0.4025(6) 0.7587(4) 0.0859(19) Uani 1 1 d G . . . .
H48B H 0.860623 0.392021 0.746482 0.103 Uiso 1 1 calc R U . . .
C49B C 0.8217(6) 0.4360(6) 0.8053(4) 0.0859(19) Uani 1 1 d G . . . .
N14A N 0.7050(5) 0.4335(5) 0.6374(5) 0.093(3) Uani 1 1 d G . . . .
C33B C 0.6809(6) 0.3973(6) 0.5925(6) 0.093(3) Uani 1 1 d G . . . .
C34B C 0.7291(8) 0.3775(5) 0.5614(5) 0.093(3) Uani 1 1 d G . . . .
H34B H 0.712559 0.352733 0.530710 0.112 Uiso 1 1 calc R U . . .
C35B C 0.8015(7) 0.3939(5) 0.5752(4) 0.093(3) Uani 1 1 d G . . . .
C0CS C 0.8256(6) 0.4301(4) 0.6201(4) 0.093(3) Uani 1 1 d G . . . .
C32B C 0.7774(5) 0.4499(4) 0.6512(4) 0.093(3) Uani 1 1 d G . . . .
C28B C 0.8016(7) 0.4862(5) 0.6961(4) 0.093(3) Uani 1 1 d DG . . . .
C29B C 0.8739(7) 0.5026(5) 0.7100(5) 0.093(3) Uani 1 1 d G . . . .
H29B H 0.890459 0.527340 0.740654 0.112 Uiso 1 1 calc R U . . .
C30B C 0.9222(6) 0.4828(6) 0.6789(5) 0.093(3) Uani 1 1 d G . . . .
H30B H 0.971624 0.493991 0.688329 0.112 Uiso 1 1 calc R U . . .
C31B C 0.8980(5) 0.4465(6) 0.6340(5) 0.093(3) Uani 1 1 d G . . . .
H31B H 0.930948 0.433008 0.612726 0.112 Uiso 1 1 calc R U . . .
O17C O 0.7564(10) 0.3330(7) 0.8411(6) 0.088(2) Uani 1 1 d . . . . .
O6G O 0.5372(7) 0.20070(13) 0.3486(3) 0.103(6) Uani 1 1 d . . . . .
N8E N 0.3600(7) 0.16074(15) 0.2193(3) 0.1319(17) Uani 1 1 d G . . . .
C57E C 0.3091(7) 0.1433(2) 0.1800(4) 0.1319(17) Uani 1 1 d DG . . . .
C58E C 0.3252(8) 0.1142(4) 0.1354(3) 0.1319(17) Uani 1 1 d G . . . .
H58E H 0.290430 0.102290 0.108512 0.158 Uiso 1 1 calc R U . . .
C59E C 0.3924(9) 0.1027(4) 0.1300(3) 0.1319(17) Uani 1 1 d G . . . .
C55E C 0.4433(7) 0.1201(3) 0.1692(3) 0.1319(17) Uani 1 1 d G . . . .
C56E C 0.4271(7) 0.14918(18) 0.2139(3) 0.1319(17) Uani 1 1 d G . . . .
C51E C 0.4780(8) 0.1666(2) 0.2532(4) 0.1319(17) Uani 1 1 d G . . . .
C52E C 0.5452(7) 0.1551(3) 0.2478(6) 0.1319(17) Uani 1 1 d G . . . .
H52E H 0.579976 0.167026 0.274622 0.158 Uiso 1 1 calc R U . . .
C53E C 0.5613(7) 0.1260(4) 0.2031(6) 0.1319(17) Uani 1 1 d G . . . .
H53E H 0.607218 0.118146 0.199449 0.158 Uiso 1 1 calc R U . . .
C54E C 0.5104(8) 0.1086(4) 0.1639(5) 0.1319(17) Uani 1 1 d G . . . .
H54E H 0.521474 0.088732 0.133337 0.158 Uiso 1 1 calc R U . . .
C19C C 0.6986(15) 0.3179(11) 0.8176(10) 0.088(2) Uani 1 1 d . . . . .
O2E O 0.1848(9) -0.0907(7) 0.4138(7) 0.098(4) Uani 1 1 d . . . . .
N12E N 0.4247(9) 0.4271(5) 0.3022(4) 0.106(3) Uani 1 1 d G . . . .
C16F C 0.4970(8) 0.4468(6) 0.3140(5) 0.106(3) Uani 1 1 d DG . . . .
C17F C 0.5221(7) 0.4807(6) 0.3598(6) 0.106(3) Uani 1 1 d G . . . .
H17F H 0.571530 0.494160 0.367825 0.127 Uiso 1 1 calc R U . . .
C18F C 0.4749(8) 0.4949(6) 0.3938(5) 0.106(3) Uani 1 1 d G . . . .
C14F C 0.4025(7) 0.4752(4) 0.3820(3) 0.106(3) Uani 1 1 d G . . . .
C15F C 0.3774(7) 0.4414(4) 0.3363(3) 0.106(3) Uani 1 1 d G . . . .
C10F C 0.3051(8) 0.4217(6) 0.3245(5) 0.106(3) Uani 1 1 d G . . . .
C11F C 0.2579(7) 0.4359(7) 0.3585(6) 0.106(3) Uani 1 1 d G . . . .
H11F H 0.208435 0.422433 0.350467 0.127 Uiso 1 1 calc R U . . .
C12F C 0.2830(8) 0.4698(6) 0.4043(6) 0.106(3) Uani 1 1 d G . . . .
H12F H 0.250695 0.479478 0.427528 0.127 Uiso 1 1 calc R U . . .
C13F C 0.3553(9) 0.4894(6) 0.4160(4) 0.106(3) Uani 1 1 d G . . . .
H13F H 0.372461 0.512607 0.447332 0.127 Uiso 1 1 calc R U . . .
N4E N 0.2040(7) 0.0519(7) 0.3806(7) 0.127(4) Uani 1 1 d G . . . .
C25E C 0.2154(9) 0.0908(7) 0.4250(7) 0.127(4) Uani 1 1 d DG . . . .
C26E C 0.1586(12) 0.1100(6) 0.4465(5) 0.127(4) Uani 1 1 d G . . . .
H26E H 0.166352 0.136517 0.476842 0.152 Uiso 1 1 calc R U . . .
C27E C 0.0903(10) 0.0903(6) 0.4236(5) 0.127(4) Uani 1 1 d G . . . .
C23E C 0.0789(7) 0.0514(5) 0.3792(5) 0.127(4) Uani 1 1 d G . . . .
C24E C 0.1358(7) 0.0322(5) 0.3577(5) 0.127(4) Uani 1 1 d G . . . .
C19E C 0.1244(9) -0.0066(6) 0.3133(5) 0.127(4) Uani 1 1 d DG . . . .
C20E C 0.0561(10) -0.0263(6) 0.2904(5) 0.127(4) Uani 1 1 d G . . . .
H20E H 0.048278 -0.052888 0.260054 0.152 Uiso 1 1 calc R U . . .
C21E C -0.0008(8) -0.0072(7) 0.3119(6) 0.127(4) Uani 1 1 d G . . . .
H21E H -0.047477 -0.020633 0.296201 0.152 Uiso 1 1 calc R U . . .
C22E C 0.0106(7) 0.0317(7) 0.3563(6) 0.127(4) Uani 1 1 d G . . . .
H22E H -0.028285 0.044788 0.370937 0.152 Uiso 1 1 calc R U . . .
O4E O 0.5589(8) 0.7555(7) 0.1914(6) 0.080(5) Uiso 1 1 d D . . . .
O15G O 0.2467(9) 0.6026(5) 0.2258(5) 0.0655(17) Uani 1 1 d . . . . .
O9G O 0.4929(11) 0.2369(5) 0.1393(6) 0.0963(18) Uani 1 1 d . . . . .
O3A O 0.4676(9) 0.1302(6) 0.6188(5) 0.079(5) Uiso 1 1 d D . . . .
C44A C 0.7870(5) 0.7248(4) 0.4930(4) 0.0726(18) Uani 1 1 d G . . . .
C45A C 0.8322(5) 0.7069(5) 0.4586(5) 0.0726(18) Uani 1 1 d G . . . .
H45A H 0.882066 0.718323 0.465914 0.087 Uiso 1 1 calc R U . . .
C46A C 0.8044(6) 0.6725(5) 0.4136(5) 0.0726(18) Uani 1 1 d G . . . .
H46A H 0.835328 0.660251 0.390102 0.087 Uiso 1 1 calc R U . . .
C47A C 0.7314(6) 0.6558(4) 0.4029(4) 0.0726(18) Uani 1 1 d G . . . .
H47A H 0.712467 0.632236 0.372137 0.087 Uiso 1 1 calc R U . . .
C48A C 0.6862(5) 0.6737(3) 0.4373(3) 0.0726(18) Uani 1 1 d G . . . .
C49A C 0.7140(5) 0.7082(3) 0.4823(3) 0.0726(18) Uani 1 1 d G . . . .
N7A N 0.6688(6) 0.7260(4) 0.5167(4) 0.0726(18) Uani 1 1 d G . . . .
C50A C 0.5958(6) 0.7094(5) 0.5060(5) 0.0726(18) Uani 1 1 d DG . . . .
C51A C 0.5680(4) 0.6749(5) 0.4610(5) 0.0726(18) Uani 1 1 d G . . . .
H51A H 0.518143 0.663509 0.453679 0.087 Uiso 1 1 calc R U . . .
C52A C 0.6132(5) 0.6570(4) 0.4266(4) 0.0726(18) Uani 1 1 d G . . . .
C62A C 0.8566(7) 0.7032(5) 0.6269(4) 0.098(3) Uiso 1 1 d DG . . . .
C63A C 0.9284(7) 0.7198(6) 0.6428(4) 0.098(3) Uiso 1 1 d G . . . .
H63A H 0.943235 0.744554 0.673667 0.118 Uiso 1 1 calc R U . . .
C64A C 0.9784(6) 0.7000(6) 0.6134(5) 0.098(3) Uiso 1 1 d G . . . .
H64A H 1.027503 0.711306 0.624195 0.118 Uiso 1 1 calc R U . . .
C65A C 0.9567(5) 0.6637(6) 0.5682(5) 0.098(3) Uiso 1 1 d G . . . .
H65A H 0.990928 0.650217 0.548067 0.118 Uiso 1 1 calc R U . . .
C66A C 0.8849(5) 0.6472(4) 0.5523(4) 0.098(3) Uiso 1 1 d G . . . .
C67A C 0.8349(5) 0.6669(4) 0.5817(4) 0.098(3) Uiso 1 1 d G . . . .
N9A N 0.7631(5) 0.6504(6) 0.5659(5) 0.098(3) Uiso 1 1 d G . . . .
C68A C 0.7414(6) 0.6141(6) 0.5207(5) 0.098(3) Uiso 1 1 d DG . . . .
C69A C 0.7914(8) 0.5944(6) 0.4913(4) 0.098(3) Uiso 1 1 d G . . . .
H69A H 0.776570 0.569550 0.460357 0.118 Uiso 1 1 calc R U . . .
C70A C 0.8632(7) 0.6109(5) 0.5071(4) 0.098(3) Uiso 1 1 d G . . . .
C5G C 0.4108(15) 0.0443(13) 0.2533(12) 0.1319(17) Uani 1 1 d D . . . .
O7G O 0.1980(13) 0.1380(8) 0.1568(7) 0.120(4) Uani 1 1 d . . . . .
O12G O 0.2448(13) 0.3627(8) 0.0887(8) 0.112(4) Uani 1 1 d . . . . .
N8A N 0.6879(8) 0.7707(6) 0.6649(5) 0.119(4) Uiso 1 1 d G . . . .
C59A C 0.7410(7) 0.7851(7) 0.7025(7) 0.119(4) Uiso 1 1 d DG . . . .
C60A C 0.7283(8) 0.8124(7) 0.7488(6) 0.119(4) Uiso 1 1 d G . . . .
H60A H 0.764596 0.822188 0.774525 0.143 Uiso 1 1 calc R U . . .
C61A C 0.6624(8) 0.8253(7) 0.7573(4) 0.119(4) Uiso 1 1 d G . . . .
C57A C 0.6093(7) 0.8109(5) 0.7197(4) 0.119(4) Uiso 1 1 d G . . . .
C58A C 0.6220(7) 0.7836(5) 0.6734(4) 0.119(4) Uiso 1 1 d G . . . .
C53A C 0.5689(8) 0.7693(7) 0.6357(4) 0.119(4) Uiso 1 1 d DG . . . .
C54A C 0.5031(8) 0.7822(7) 0.6443(5) 0.119(4) Uiso 1 1 d G . . . .
H54A H 0.466756 0.772380 0.618547 0.143 Uiso 1 1 calc R U . . .
C55A C 0.4903(7) 0.8095(7) 0.6905(6) 0.119(4) Uiso 1 1 d G . . . .
H55A H 0.445311 0.818330 0.696364 0.143 Uiso 1 1 calc R U . . .
C56A C 0.5434(7) 0.8239(7) 0.7282(5) 0.119(4) Uiso 1 1 d G . . . .
H56A H 0.534737 0.842515 0.759791 0.143 Uiso 1 1 calc R U . . .
O17G O 0.2858(10) 0.6047(6) 0.0488(6) 0.078(2) Uani 1 1 d . . . . .
N19A N 0.6114(5) 0.2051(6) 0.6964(5) 0.088(2) Uani 1 1 d G . . . .
C74B C 0.5736(5) 0.1702(6) 0.6544(5) 0.088(2) Uani 1 1 d DG . . . .
C75B C 0.6094(7) 0.1441(6) 0.6173(5) 0.088(2) Uani 1 1 d G . . . .
H75B H 0.583483 0.120287 0.588593 0.106 Uiso 1 1 calc R U . . .
C76B C 0.6830(7) 0.1529(5) 0.6223(4) 0.088(2) Uani 1 1 d G . . . .
C72B C 0.7208(5) 0.1877(4) 0.6643(4) 0.088(2) Uani 1 1 d G . . . .
C73B C 0.6851(5) 0.2139(4) 0.7014(4) 0.088(2) Uani 1 1 d G . . . .
C68B C 0.7229(7) 0.2487(5) 0.7434(4) 0.088(2) Uani 1 1 d G . . . .
C69B C 0.7965(7) 0.2575(6) 0.7483(5) 0.088(2) Uani 1 1 d G . . . .
H69B H 0.822417 0.281292 0.777064 0.106 Uiso 1 1 calc R U . . .
C70B C 0.8323(5) 0.2313(6) 0.7113(6) 0.088(2) Uani 1 1 d G . . . .
H70B H 0.882677 0.237308 0.714630 0.106 Uiso 1 1 calc R U . . .
C71B C 0.7945(5) 0.1965(6) 0.6692(5) 0.088(2) Uani 1 1 d G . . . .
H71B H 0.818960 0.178609 0.643878 0.106 Uiso 1 1 calc R U . . .
N16C N 0.4724(12) 0.3073(7) 0.7369(6) 0.0711(18) Uani 1 1 d . . . . .
H16C H 0.517101 0.305049 0.734147 0.085 Uiso 1 1 calc R U . . .
O1D O 0.7093(9) 0.8270(6) 0.2964(5) 0.0713(17) Uani 1 1 d . . . . .
H1D H 0.667283 0.824932 0.286064 0.107 Uiso 1 1 calc R U . . .
O4D O 0.8522(15) 0.3796(11) 0.5475(9) 0.159(10) Uiso 1 1 d D . . . .
O7H O 0.3164(10) 0.7974(7) 0.3057(6) 0.098(4) Uiso 1 1 d D . . . .
C77B C 0.4974(6) 0.1580(8) 0.6615(6) 0.062(6) Uiso 1 1 d D . . . .
C18G C 0.2978(10) 0.5923(6) 0.2004(5) 0.0655(17) Uani 1 1 d D . . . .
C4C C 0.6263(10) 0.8111(8) 0.4616(9) 0.0580(15) Uani 1 1 d . . . . .
H4CA H 0.610950 0.820753 0.433666 0.070 Uiso 1 1 calc R U . . .
H4CB H 0.615932 0.772694 0.452553 0.070 Uiso 1 1 calc R U . . .
O10C O 0.8755(9) 0.5569(7) 0.6077(8) 0.106(5) Uani 1 1 d . . . . .
O4G O 0.4346(14) 0.0147(9) 0.2185(7) 0.1319(17) Uani 1 1 d . . . . .
O8D O 0.7108(14) 0.6778(10) 0.9995(9) 0.156(5) Uiso 1 1 d D . . . .
O14C O 0.4957(10) 0.4788(7) 0.8216(6) 0.0859(19) Uani 1 1 d . . . . .
O10G O 0.1759(12) 0.3736(8) 0.2764(7) 0.101(4) Uani 1 1 d . . . . .
C33A C 0.5854(7) 0.8723(5) 0.5876(4) 0.065(3) Uani 1 1 d DG . . . .
N5A N 0.6226(5) 0.8535(5) 0.5483(5) 0.065(3) Uani 1 1 d G . . . .
C29A C 0.5874(7) 0.8328(5) 0.5023(4) 0.065(3) Uani 1 1 d G . . . .
C30A C 0.5150(7) 0.8310(5) 0.4955(4) 0.065(3) Uani 1 1 d G . . . .
H30A H 0.490981 0.816864 0.464088 0.078 Uiso 1 1 calc R U . . .
C31A C 0.4779(6) 0.8498(5) 0.5347(5) 0.065(3) Uani 1 1 d G . . . .
H31A H 0.428493 0.848507 0.530103 0.078 Uiso 1 1 calc R U . . .
C32A C 0.5131(7) 0.8704(5) 0.5808(4) 0.065(3) Uani 1 1 d G . . . .
H32A H 0.487756 0.883289 0.607558 0.078 Uiso 1 1 calc R U . . .
C34A C 0.7485(9) 0.8992(7) 0.6730(7) 0.145(3) Uani 1 1 d G . . . .
C35A C 0.7466(10) 0.9360(8) 0.7173(7) 0.145(3) Uani 1 1 d G . . . .
H35A H 0.703844 0.947608 0.725633 0.174 Uiso 1 1 calc R U . . .
C36A C 0.8072(12) 0.9557(7) 0.7496(6) 0.145(3) Uani 1 1 d G . . . .
H36A H 0.805938 0.980871 0.779906 0.174 Uiso 1 1 calc R U . . .
C37A C 0.8698(10) 0.9387(7) 0.7375(5) 0.145(3) Uani 1 1 d G . . . .
H37A H 0.911225 0.952220 0.759496 0.174 Uiso 1 1 calc R U . . .
C38A C 0.8717(8) 0.9019(6) 0.6931(5) 0.145(3) Uani 1 1 d G . . . .
C40A C 0.8110(8) 0.8822(5) 0.6609(5) 0.145(3) Uani 1 1 d G . . . .
N6A N 0.8129(10) 0.8454(7) 0.6165(5) 0.145(3) Uani 1 1 d G . . . .
C41A C 0.8755(12) 0.8284(7) 0.6044(6) 0.145(3) Uani 1 1 d G . . . .
C42A C 0.9361(10) 0.8481(8) 0.6366(7) 0.145(3) Uani 1 1 d G . . . .
H42A H 0.978854 0.836506 0.628320 0.174 Uiso 1 1 calc R U . . .
C43A C 0.9342(9) 0.8849(8) 0.6810(6) 0.145(3) Uani 1 1 d G . . . .
N15C N 0.6756(10) 0.3197(7) 0.6699(5) 0.095(4) Uani 1 1 d D . . . .
H15C H 0.648207 0.323383 0.693563 0.114 Uiso 1 1 calc R U . . .
O11G O 0.6085(14) 0.4293(8) 0.2817(7) 0.120(5) Uani 1 1 d . . . . .
C12C C 0.4940(16) 0.5023(10) 0.6171(11) 0.082(4) Uani 1 1 d . . . . .
C3C C 0.7505(11) 0.8186(8) 0.4472(9) 0.0580(15) Uani 1 1 d . . . . .
C17C C 0.7432(10) 0.3465(9) 0.6807(5) 0.095(4) Uani 1 1 d D . . . .
O16G O 0.6779(11) 0.6491(6) 0.1952(8) 0.119(7) Uani 1 1 d . . . . .
O5H O 0.1754(10) 0.5510(7) 0.3382(7) 0.098(6) Uiso 1 1 d D . . . .
C1 C 0.4088(17) 0.0093(9) 0.4443(10) 0.078(4) Uani 1 1 d . . . . .
O2A O 0.8590(11) 1.0286(7) 0.4746(7) 0.097(4) Uani 1 1 d . . . . .
O9C O 0.5738(10) 0.7035(6) 0.7545(6) 0.092(2) Uani 1 1 d . . . . .
N13A N 0.6222(7) 0.5486(6) 0.7358(4) 0.101(3) Uani 1 1 d G . . . .
C25B C 0.6727(7) 0.5646(6) 0.7753(6) 0.101(3) Uani 1 1 d G . . . .
C26B C 0.6561(8) 0.5921(7) 0.8204(5) 0.101(3) Uani 1 1 d G . . . .
H26B H 0.690631 0.603043 0.847303 0.121 Uiso 1 1 calc R U . . .
C27B C 0.5891(8) 0.6037(6) 0.8260(4) 0.101(3) Uani 1 1 d G . . . .
C23B C 0.5386(7) 0.5878(4) 0.7866(3) 0.101(3) Uani 1 1 d G . . . .
C24B C 0.5551(7) 0.5602(4) 0.7415(3) 0.101(3) Uani 1 1 d G . . . .
C19B C 0.5047(8) 0.5443(6) 0.7021(4) 0.101(3) Uani 1 1 d G . . . .
C20B C 0.4376(8) 0.5558(7) 0.7078(5) 0.101(3) Uani 1 1 d G . . . .
H20B H 0.403078 0.544944 0.680825 0.121 Uiso 1 1 calc R U . . .
C21B C 0.4210(7) 0.5834(7) 0.7529(6) 0.101(3) Uani 1 1 d G . . . .
H21B H 0.375157 0.591296 0.756735 0.121 Uiso 1 1 calc R U . . .
C22B C 0.4715(7) 0.5993(6) 0.7923(5) 0.101(3) Uani 1 1 d G . . . .
H22B H 0.460150 0.618157 0.823099 0.121 Uiso 1 1 calc R U . . .
C42E C 0.2488(3) 0.20567(8) 0.39394(17) 0.087(3) Uani 1 1 d DG . . . .
C43E C 0.2028(4) 0.22254(17) 0.4280(2) 0.087(3) Uani 1 1 d G . . . .
H43E H 0.153100 0.209895 0.420648 0.104 Uiso 1 1 calc R U . . .
C44E C 0.2294(5) 0.2579(3) 0.4729(2) 0.087(3) Uani 1 1 d G . . . .
H44E H 0.197940 0.269432 0.496201 0.104 Uiso 1 1 calc R U . . .
C45E C 0.3021(5) 0.2764(4) 0.4837(2) 0.087(3) Uani 1 1 d G . . . .
C46E C 0.3482(4) 0.2595(2) 0.4496(2) 0.087(3) Uani 1 1 d G . . . .
C47E C 0.3215(3) 0.22417(11) 0.40474(19) 0.087(3) Uani 1 1 d G . . . .
N7E N 0.3676(4) 0.20730(16) 0.3706(3) 0.087(3) Uani 1 1 d G . . . .
C48E C 0.4403(4) 0.22580(19) 0.3814(4) 0.087(3) Uani 1 1 d G . . . .
C49E C 0.4669(3) 0.2612(2) 0.4263(5) 0.087(3) Uani 1 1 d G . . . .
H49E H 0.516604 0.273806 0.433700 0.104 Uiso 1 1 calc R U . . .
C50E C 0.4209(4) 0.2780(3) 0.4604(4) 0.087(3) Uani 1 1 d G . . . .
C59B C 0.4543(8) 0.3275(6) 0.7852(4) 0.113(2) Uani 1 1 d G . . . .
C60B C 0.3914(8) 0.3423(7) 0.8000(5) 0.113(2) Uani 1 1 d G . . . .
H60B H 0.351315 0.334302 0.777256 0.136 Uiso 1 1 calc R U . . .
C61B C 0.3870(8) 0.3687(7) 0.8481(6) 0.113(2) Uani 1 1 d G . . . .
H61B H 0.344040 0.378832 0.858249 0.136 Uiso 1 1 calc R U . . .
C62B C 0.4456(8) 0.3804(7) 0.8815(4) 0.113(2) Uani 1 1 d G . . . .
C63B C 0.5085(8) 0.3656(5) 0.8667(4) 0.113(2) Uani 1 1 d G . . . .
C64B C 0.5129(8) 0.3392(5) 0.8186(4) 0.113(2) Uani 1 1 d G . . . .
N18A N 0.5758(8) 0.3244(6) 0.8038(4) 0.113(2) Uani 1 1 d G . . . .
C65B C 0.6344(8) 0.3360(7) 0.8371(5) 0.113(2) Uani 1 1 d G . . . .
C66B C 0.6301(8) 0.3625(7) 0.8852(5) 0.113(2) Uani 1 1 d G . . . .
H66B H 0.670109 0.370465 0.907964 0.136 Uiso 1 1 calc R U . . .
C67B C 0.5671(8) 0.3773(7) 0.9000(4) 0.113(2) Uani 1 1 d G . . . .
C9G C 0.3635(4) 0.33637(11) 0.37648(17) 0.0963(18) Uani 1 1 d D . . . .
N5G N 0.2315(15) 0.1648(7) 0.3465(4) 0.1319(17) Uani 1 1 d D . . . .
H5G H 0.266854 0.152490 0.331985 0.158 Uiso 1 1 calc R U . . .
O1E O 0.0942(10) -0.0568(7) 0.3956(7) 0.098(4) Uani 1 1 d . . . . .
N18G N 0.3660(11) 0.6582(7) 0.1150(6) 0.078(2) Uani 1 1 d D . . . .
H18G H 0.411227 0.666996 0.125845 0.094 Uiso 1 1 calc R U . . .
O8G O 0.3860(9) 0.3666(3) 0.4192(4) 0.0963(18) Uani 1 1 d . . . . .
C12G C 0.2164(19) 0.3594(13) 0.2542(11) 0.101(4) Uani 1 1 d . . . . .
O7C O 0.8616(11) 0.7821(10) 0.7184(8) 0.159(9) Uiso 1 1 d D . . . .
N12G N 0.5039(14) 0.4038(9) 0.2274(5) 0.120(5) Uani 1 1 d D . . . .
H12G H 0.458057 0.403345 0.226869 0.144 Uiso 1 1 calc R U . . .
C4G C 0.4123(13) 0.1245(12) 0.4250(9) 0.1319(17) Uani 1 1 d D . . . .
H4GA H 0.428367 0.116576 0.453840 0.158 Uiso 1 1 calc R U . . .
H4GB H 0.420991 0.162850 0.433291 0.158 Uiso 1 1 calc R U . . .
C60F C 0.5817(6) 0.6098(4) 0.1033(4) 0.078(2) Uani 1 1 d G . . . .
C61F C 0.6461(6) 0.5978(4) 0.0886(5) 0.078(2) Uani 1 1 d G . . . .
H61F H 0.686305 0.607118 0.111501 0.094 Uiso 1 1 calc R U . . .
C62F C 0.6516(6) 0.5721(5) 0.0405(5) 0.078(2) Uani 1 1 d G . . . .
H62F H 0.695611 0.563920 0.030499 0.094 Uiso 1 1 calc R U . . .
C63F C 0.5928(6) 0.5585(5) 0.0070(4) 0.078(2) Uani 1 1 d G . . . .
H63F H 0.596543 0.540917 -0.025842 0.094 Uiso 1 1 calc R U . . .
C64F C 0.5284(6) 0.5705(3) 0.0217(3) 0.078(2) Uani 1 1 d G . . . .
C65F C 0.5229(6) 0.5961(3) 0.0698(3) 0.078(2) Uani 1 1 d G . . . .
N18E N 0.4585(6) 0.6081(4) 0.0845(4) 0.078(2) Uani 1 1 d G . . . .
C66F C 0.3996(6) 0.5944(5) 0.0510(5) 0.078(2) Uani 1 1 d DG . . . .
C67F C 0.4052(6) 0.5688(5) 0.0029(5) 0.078(2) Uani 1 1 d G . . . .
H67F H 0.364939 0.559448 -0.019998 0.094 Uiso 1 1 calc R U . . .
C68F C 0.4695(6) 0.5568(5) -0.0118(4) 0.078(2) Uani 1 1 d G . . . .
C12H C 0.1953(16) 0.5859(13) 0.3852(8) 0.144(8) Uiso 1 1 d D . . . .
C38B C 0.3568(7) 0.4204(7) 0.6934(5) 0.0859(19) Uani 1 1 d G . . . .
H38B H 0.308400 0.423199 0.692728 0.103 Uiso 1 1 calc R U . . .
C39B C 0.3993(9) 0.4388(7) 0.7369(4) 0.0859(19) Uani 1 1 d G . . . .
H39B H 0.379854 0.454173 0.765875 0.103 Uiso 1 1 calc R U . . .
C40B C 0.4701(8) 0.4346(7) 0.7379(4) 0.0859(19) Uani 1 1 d DG . . . .
N15A N 0.4985(7) 0.4121(6) 0.6955(5) 0.0859(19) Uani 1 1 d G . . . .
C36B C 0.4560(9) 0.3937(6) 0.6521(4) 0.0859(19) Uani 1 1 d DG . . . .
C37B C 0.3852(8) 0.3978(7) 0.6510(4) 0.0859(19) Uani 1 1 d G . . . .
H37B H 0.356191 0.385260 0.621336 0.103 Uiso 1 1 calc R U . . .
C3G C 0.2835(12) 0.1241(12) 0.4503(11) 0.1319(17) Uani 1 1 d D . . . .
N1G N 0.3748(12) -0.0175(7) 0.3932(7) 0.078(4) Uani 1 1 d . . . . .
H1G H 0.328845 -0.022292 0.385864 0.094 Uiso 1 1 calc R U . . .
C16C C 0.5194(10) 0.4531(10) 0.7824(6) 0.0859(19) Uani 1 1 d D . . . .
C78F C 0.5309(12) 0.7720(10) 0.2315(9) 0.074(7) Uiso 1 1 d D . . . .
C17H C 0.3610(11) 0.8284(10) 0.3510(7) 0.098(4) Uiso 1 1 d D . . . .
N6G N 0.4492(8) 0.18895(13) 0.2976(3) 0.080(6) Uani 1 1 d . . . . .
H6G H 0.405014 0.192626 0.294443 0.095 Uiso 1 1 calc R U . . .
O2C O 0.8725(11) 1.0184(8) 0.6588(9) 0.121(6) Uani 1 1 d . . . . .
C18H C 0.3050(11) 0.8454(9) 0.3836(8) 0.098(4) Uiso 1 1 d D . . . .
O3D O 0.5304(10) 0.4060(6) 0.4481(6) 0.082(2) Uani 1 1 d . . . . .
H3D H 0.486520 0.402165 0.441590 0.123 Uiso 1 1 calc R U . . .
N15G N 0.4541(10) 0.4899(7) 0.1083(7) 0.069(3) Uani 1 1 d . . . . .
H15G H 0.446858 0.507481 0.137682 0.083 Uiso 1 1 calc R U . . .
N4G N 0.3413(14) 0.0524(10) 0.2573(7) 0.1319(17) Uani 1 1 d D . . . .
H4G H 0.326965 0.068059 0.285219 0.158 Uiso 1 1 calc R U . . .
C1C C 0.6272(11) 0.9238(9) 0.4491(8) 0.0713(17) Uani 1 1 d D . . . .
N13G N 0.2923(15) 0.4210(9) 0.1631(8) 0.112(4) Uani 1 1 d . . . . .
H13G H 0.335745 0.430217 0.177349 0.134 Uiso 1 1 calc R U . . .
C3D C 0.766(4) 1.2052(17) 0.8461(16) 0.40(2) Uiso 1 1 d D . . . .
C28E C 0.4560(12) 0.1040(8) 0.3859(6) 0.1319(17) Uani 1 1 d DG . . . .
C29E C 0.5274(12) 0.1018(8) 0.3893(6) 0.1319(17) Uani 1 1 d G . . . .
H29E H 0.554647 0.115389 0.419696 0.158 Uiso 1 1 calc R U . . .
C30E C 0.5590(10) 0.0799(9) 0.3482(8) 0.1319(17) Uani 1 1 d G . . . .
H30E H 0.607878 0.078388 0.350491 0.158 Uiso 1 1 calc R U . . .
C31E C 0.5192(13) 0.0601(8) 0.3037(6) 0.1319(17) Uani 1 1 d G . . . .
H31E H 0.540834 0.045038 0.275606 0.158 Uiso 1 1 calc R U . . .
C32E C 0.4478(13) 0.0622(8) 0.3003(6) 0.1319(17) Uani 1 1 d G . . . .
N5E N 0.4162(10) 0.0842(8) 0.3414(8) 0.1319(17) Uani 1 1 d G . . . .
C8C C 0.8063(9) 0.7632(10) 0.6902(8) 0.119(11) Uiso 1 1 d D . . . .
C22D C 0.6851(18) 0.0658(14) 0.4512(10) 0.132(12) Uiso 1 1 d D . . . .
C11C C 0.8119(14) 0.5653(8) 0.6243(7) 0.106(5) Uani 1 1 d D . . . .
N1E N 0.1497(12) -0.0560(9) 0.4234(9) 0.098(4) Uani 1 1 d . . . . .
C15G C 0.4238(6) 0.5525(10) 0.3077(10) 0.0774(19) Uani 1 1 d D . . . .
C7G C 0.47742(4) 0.20422(2) 0.34088(2) 0.084(7) Uani 1 1 d . . . . .
N10C N 0.7524(12) 0.5449(9) 0.6052(11) 0.106(5) Uani 1 1 d . . . . .
H10C H 0.718116 0.554280 0.622786 0.127 Uiso 1 1 calc R U . . .
C79F C 0.6323(9) 0.7669(12) 0.1840(10) 0.103(9) Uiso 1 1 d D . . . .
C74A C 0.4571(9) 0.6614(6) 0.6664(5) 0.092(2) Uani 1 1 d G . . . .
H74A H 0.436628 0.675623 0.695253 0.110 Uiso 1 1 calc R U . . .
C75A C 0.5285(9) 0.6590(6) 0.6681(5) 0.092(2) Uani 1 1 d DG . . . .
N10A N 0.5585(7) 0.6381(6) 0.6259(7) 0.092(2) Uani 1 1 d G . . . .
C71A C 0.5170(10) 0.6196(6) 0.5820(5) 0.092(2) Uani 1 1 d DG . . . .
C72A C 0.4455(9) 0.6220(6) 0.5804(5) 0.092(2) Uani 1 1 d G . . . .
H72A H 0.417180 0.609418 0.550435 0.110 Uiso 1 1 calc R U . . .
C73A C 0.4156(7) 0.6429(7) 0.6226(6) 0.092(2) Uani 1 1 d G . . . .
H73A H 0.366759 0.644534 0.621466 0.110 Uiso 1 1 calc R U . . .
C78B C 0.4002(19) 0.1642(14) 0.6976(13) 0.121(11) Uiso 1 1 d . . . . .
C19D C 0.6845(15) 0.1042(12) 0.5408(9) 0.098(9) Uiso 1 1 d D . . . .
C20H C 0.2466(14) 0.8028(10) 0.3878(10) 0.098(4) Uiso 1 1 d D . . . .
C19H C 0.3462(15) 0.8743(11) 0.4320(8) 0.098(4) Uiso 1 1 d D . . . .
C21D C 0.7846(17) 0.1345(11) 0.5040(13) 0.131(12) Uiso 1 1 d D . . . .
C3 C 0.7411(17) 0.5481(9) 0.7629(7) 0.101(3) Uani 1 1 d D . . . .
C9D C 0.6534(13) 0.6533(16) 0.9245(10) 0.156(5) Uiso 1 1 d D . . . .
C10B C 0.7283(6) 0.5065(5) 0.5567(4) 0.082(2) Uani 1 1 d G . . . .
C11B C 0.7704(6) 0.4886(5) 0.5202(6) 0.082(2) Uani 1 1 d G . . . .
H11B H 0.820477 0.499719 0.525509 0.098 Uiso 1 1 calc R U . . .
C12B C 0.7392(7) 0.4543(5) 0.4758(5) 0.082(2) Uani 1 1 d G . . . .
H12B H 0.767914 0.442086 0.450850 0.098 Uiso 1 1 calc R U . . .
C13B C 0.6659(7) 0.4380(5) 0.4680(4) 0.082(2) Uani 1 1 d G . . . .
H13B H 0.644534 0.414585 0.437676 0.098 Uiso 1 1 calc R U . . .
C14B C 0.6238(6) 0.4559(3) 0.5045(3) 0.082(2) Uani 1 1 d G . . . .
C15B C 0.6550(6) 0.4901(3) 0.5489(3) 0.082(2) Uani 1 1 d G . . . .
N12A N 0.6130(7) 0.5080(4) 0.5854(4) 0.082(2) Uani 1 1 d G . . . .
C16B C 0.5397(7) 0.4917(5) 0.5776(5) 0.082(2) Uani 1 1 d G . . . .
C17B C 0.5084(6) 0.4574(5) 0.5332(5) 0.082(2) Uani 1 1 d G . . . .
H17B H 0.458358 0.446281 0.527861 0.098 Uiso 1 1 calc R U . . .
C18B C 0.5505(6) 0.4395(5) 0.4967(4) 0.082(2) Uani 1 1 d G . . . .
C20D C 0.7287(13) 0.0863(11) 0.4998(8) 0.116(10) Uiso 1 1 d D . . . .
C20G C 0.3406(8) 0.6211(8) 0.0703(7) 0.078(2) Uani 1 1 d D . . . .
N8G N 0.2730(4) 0.2744(2) 0.3148(3) 0.112(3) Uiso 1 1 d G . . . .
C66E C 0.2881(4) 0.3137(3) 0.3589(3) 0.112(3) Uiso 1 1 d DG . . . .
C67E C 0.2335(5) 0.3344(3) 0.3823(3) 0.112(3) Uiso 1 1 d G . . . .
H67E H 0.243777 0.361282 0.412412 0.134 Uiso 1 1 calc R U . . .
C68E C 0.1638(5) 0.3157(4) 0.3617(4) 0.112(3) Uiso 1 1 d G . . . .
C64E C 0.1488(4) 0.2763(4) 0.3177(4) 0.112(3) Uiso 1 1 d G . . . .
C65E C 0.2034(4) 0.2556(2) 0.2942(3) 0.112(3) Uiso 1 1 d G . . . .
C60E C 0.1883(7) 0.2163(3) 0.2502(3) 0.112(3) Uiso 1 1 d G . . . .
C61E C 0.1187(7) 0.1975(4) 0.2296(4) 0.112(3) Uiso 1 1 d G . . . .
H61E H 0.108390 0.170642 0.199465 0.134 Uiso 1 1 calc R U . . .
C62E C 0.0641(6) 0.2182(5) 0.2530(5) 0.112(3) Uiso 1 1 d G . . . .
H62E H 0.016492 0.205405 0.238929 0.134 Uiso 1 1 calc R U . . .
C63E C 0.0791(4) 0.2576(5) 0.2971(5) 0.112(3) Uiso 1 1 d G . . . .
H63E H 0.041834 0.271680 0.313078 0.134 Uiso 1 1 calc R U . . .
N11E N 0.2754(8) 0.3049(5) 0.1988(4) 0.0963(18) Uani 1 1 d G . . . .
C7F C 0.2129(9) 0.3220(5) 0.2110(4) 0.0963(18) Uani 1 1 d G . . . .
C8F C 0.1534(8) 0.3047(6) 0.1778(6) 0.0963(18) Uani 1 1 d G . . . .
C9F C 0.1563(6) 0.2702(6) 0.1323(5) 0.0963(18) Uani 1 1 d G . . . .
C5F C 0.2187(6) 0.2530(4) 0.1202(4) 0.0963(18) Uani 1 1 d G . . . .
C6F C 0.2783(6) 0.2704(4) 0.1534(4) 0.0963(18) Uani 1 1 d G . . . .
C1F C 0.3407(6) 0.2532(5) 0.1413(5) 0.0963(18) Uani 1 1 d G . . . .
C2F C 0.3436(8) 0.2187(6) 0.0958(6) 0.0963(18) Uani 1 1 d G . . . .
H2F H 0.386308 0.206956 0.087535 0.116 Uiso 1 1 calc R U . . .
C3F C 0.2841(10) 0.2013(5) 0.0626(4) 0.0963(18) Uani 1 1 d G . . . .
H3F H 0.286090 0.177729 0.031570 0.116 Uiso 1 1 calc R U . . .
C4F C 0.2217(8) 0.2185(5) 0.0748(4) 0.0963(18) Uani 1 1 d G . . . .
H4F H 0.180974 0.206615 0.052048 0.116 Uiso 1 1 calc R U . . .
N10G N 0.3947(13) 0.2693(5) 0.1793(6) 0.0963(18) Uani 1 1 d . . . . .
H10G H 0.386546 0.286709 0.208459 0.116 Uiso 1 1 calc R U . . .
C2C C 0.8275(19) 0.9924(14) 0.6198(16) 0.121(6) Uani 1 1 d . . . . .
N2G N 0.1879(9) -0.0254(7) 0.2977(5) 0.080(3) Uani 1 1 d D . . . .
H2G H 0.225858 -0.009751 0.317995 0.096 Uiso 1 1 calc R U . . .
O5G O 0.1197(15) 0.1543(9) 0.3411(7) 0.1319(17) Uani 1 1 d . . . . .
N7G N 0.2339(14) 0.1964(9) 0.2305(8) 0.120(4) Uani 1 1 d D . . . .
H7G H 0.274175 0.212089 0.248365 0.144 Uiso 1 1 calc R U . . .
C13D C 0.964(3) 0.432(2) 0.8052(18) 0.47(3) Uiso 1 1 d D . . . .
C5C C 0.6283(11) 0.8954(9) 0.6347(5) 0.086(4) Uani 1 1 d D . . . .
C15C C 0.4952(8) 0.3778(7) 0.6093(5) 0.056(2) Uani 1 1 d D . . . .
H15A H 0.484178 0.339346 0.596113 0.067 Uiso 1 1 calc R U . . .
H15B H 0.476981 0.391127 0.584513 0.067 Uiso 1 1 calc R U . . .
O10D O 1.0053(19) 0.3485(14) 0.797(2) 0.47(3) Uiso 1 1 d D . . . .
C12D C 0.7617(17) 0.7229(16) 1.0795(8) 0.156(5) Uiso 1 1 d D . . . .
C42F C 0.3966(5) 0.4770(5) 0.0725(5) 0.078(2) Uani 1 1 d G . . . .
C43F C 0.3920(7) 0.4424(5) 0.0262(5) 0.078(2) Uani 1 1 d G . . . .
H43F H 0.432158 0.428745 0.014553 0.093 Uiso 1 1 calc R U . . .
C44F C 0.3286(8) 0.4278(5) -0.0032(4) 0.078(2) Uani 1 1 d G . . . .
H44F H 0.325389 0.404160 -0.034869 0.093 Uiso 1 1 calc R U . . .
C45F C 0.2698(7) 0.4478(4) 0.0138(3) 0.078(2) Uani 1 1 d G . . . .
H45F H 0.226450 0.437797 -0.006283 0.093 Uiso 1 1 calc R U . . .
C46F C 0.2744(5) 0.4824(3) 0.0601(3) 0.078(2) Uani 1 1 d G . . . .
C47F C 0.3379(5) 0.4970(3) 0.0895(3) 0.078(2) Uani 1 1 d G . . . .
N16E N 0.3425(6) 0.5316(4) 0.1358(3) 0.078(2) Uani 1 1 d G . . . .
C48F C 0.2838(8) 0.5515(4) 0.1528(4) 0.078(2) Uani 1 1 d DG . . . .
C49F C 0.2203(7) 0.5369(5) 0.1234(5) 0.078(2) Uani 1 1 d G . . . .
H49F H 0.180165 0.550587 0.135047 0.093 Uiso 1 1 calc R U . . .
C6 C 0.2157(5) 0.5023(5) 0.0771(4) 0.078(2) Uani 1 1 d G . . . .
C10D C 0.6481(17) 0.6832(15) 0.9763(10) 0.156(5) Uiso 1 1 d D . . . .
C15H C 0.3941(15) 0.5303(14) -0.1029(18) 0.242(13) Uiso 1 1 d D . . . .
C3H C 0.030(3) 0.151(2) 0.4980(19) 0.179(18) Uiso 1 1 d . . . . .
O9D O 0.7581(13) 0.7341(10) 1.1303(8) 0.156(5) Uiso 1 1 d D . . . .
C14D C 1.011(2) 0.4019(18) 0.823(2) 0.47(3) Uiso 1 1 d D . . . .
C50B C 0.6447(5) 0.2865(5) 0.6241(4) 0.0711(18) Uani 1 1 d DG . . . .
C51B C 0.6841(5) 0.2714(5) 0.5854(5) 0.0711(18) Uani 1 1 d G . . . .
H51B H 0.734214 0.282534 0.589384 0.085 Uiso 1 1 calc R U . . .
C52B C 0.6502(6) 0.2400(5) 0.5407(4) 0.0711(18) Uani 1 1 d G . . . .
H52B H 0.677186 0.229628 0.514217 0.085 Uiso 1 1 calc R U . . .
C53B C 0.5769(6) 0.2236(5) 0.5348(3) 0.0711(18) Uani 1 1 d G . . . .
H53B H 0.553753 0.202158 0.504322 0.085 Uiso 1 1 calc R U . . .
C54B C 0.5375(5) 0.2387(3) 0.5736(3) 0.0711(18) Uani 1 1 d G . . . .
C55B C 0.5713(5) 0.2702(3) 0.6183(3) 0.0711(18) Uani 1 1 d G . . . .
N17A N 0.5319(6) 0.2853(4) 0.6570(3) 0.0711(18) Uani 1 1 d G . . . .
C56B C 0.4586(6) 0.2690(5) 0.6512(4) 0.0711(18) Uani 1 1 d G . . . .
C57B C 0.4247(5) 0.2375(5) 0.6065(5) 0.0711(18) Uani 1 1 d G . . . .
H57B H 0.374579 0.226389 0.602492 0.085 Uiso 1 1 calc R U . . .
C58B C 0.4641(5) 0.2224(5) 0.5677(4) 0.0711(18) Uani 1 1 d G . . . .
C69F C 0.3088(7) 0.6823(4) 0.1435(4) 0.080(3) Uani 1 1 d G . . . .
C70F C 0.2351(7) 0.6725(5) 0.1386(4) 0.080(3) Uani 1 1 d G . . . .
H70F H 0.209497 0.648455 0.109942 0.096 Uiso 1 1 calc R U . . .
C71F C 0.1988(6) 0.6980(5) 0.1758(5) 0.080(3) Uani 1 1 d G . . . .
H71F H 0.148437 0.691349 0.172446 0.096 Uiso 1 1 calc R U . . .
C72F C 0.2362(6) 0.7333(5) 0.2178(4) 0.080(3) Uani 1 1 d G . . . .
H72F H 0.211440 0.750684 0.243158 0.096 Uiso 1 1 calc R U . . .
C73F C 0.3099(6) 0.7430(4) 0.2227(3) 0.080(3) Uani 1 1 d G . . . .
C74F C 0.3462(6) 0.7176(3) 0.1855(3) 0.080(3) Uani 1 1 d G . . . .
N19E N 0.4199(6) 0.7273(5) 0.1904(4) 0.080(3) Uani 1 1 d G . . . .
C75F C 0.4573(6) 0.7626(5) 0.2324(5) 0.080(3) Uani 1 1 d G . . . .
C76F C 0.4211(7) 0.7880(5) 0.2695(4) 0.080(3) Uani 1 1 d G . . . .
H76F H 0.446630 0.812137 0.298246 0.096 Uiso 1 1 calc R U . . .
C77F C 0.3474(7) 0.7783(4) 0.2647(4) 0.080(3) Uani 1 1 d G . . . .
C19G C 0.6187(12) 0.6451(3) 0.1923(6) 0.078(6) Uani 1 1 d D . . . .
C11D C 0.6954(16) 0.7090(15) 1.0453(9) 0.156(5) Uiso 1 1 d D . . . .
C69E C 0.5199(10) 0.3139(5) 0.3024(5) 0.0963(18) Uani 1 1 d DG . . . .
C70E C 0.5908(9) 0.3098(6) 0.3023(5) 0.0963(18) Uani 1 1 d G . . . .
H70E H 0.620223 0.321116 0.331794 0.116 Uiso 1 1 calc R U . . .
C71E C 0.6187(8) 0.2893(7) 0.2592(7) 0.0963(18) Uani 1 1 d G . . . .
H71E H 0.667099 0.286553 0.259134 0.116 Uiso 1 1 calc R U . . .
C72E C 0.5756(10) 0.2728(7) 0.2161(5) 0.0963(18) Uani 1 1 d G . . . .
H72E H 0.594662 0.258775 0.186558 0.116 Uiso 1 1 calc R U . . .
C73E C 0.5048(10) 0.2768(7) 0.2161(5) 0.0963(18) Uani 1 1 d G . . . .
N10E N 0.4769(8) 0.2974(6) 0.2593(6) 0.0963(18) Uani 1 1 d G . . . .
O7D O 0.780(2) 1.1586(17) 0.8128(13) 0.40(2) Uiso 1 1 d D . . . .
S2D S 1.0217(6) 0.9159(4) 0.7140(4) 0.145(3) Uani 1 1 d D . . . .
C10C C 0.5863(12) 0.6744(9) 0.7074(7) 0.092(2) Uani 1 1 d D . . . .
C6G C 0.1607(14) 0.1434(9) 0.3221(8) 0.1319(17) Uani 1 1 d D . . . .
C1D C 0.7102(11) 1.102(4) 0.7352(11) 0.40(2) Uiso 1 1 d D . . . .
C13G C 0.5381(13) 0.4217(12) 0.2741(6) 0.120(5) Uani 1 1 d D . . . .
C1H C 0.354(2) -0.1531(15) 0.1242(12) 0.239(9) Uiso 1 1 d D . . . .
C6C C 0.8670(13) 0.7873(9) 0.5576(9) 0.0726(18) Uani 1 1 d . . . . .
N5C N 0.8047(11) 0.7644(7) 0.5376(7) 0.0726(18) Uani 1 1 d . . . . .
H5C H 0.769124 0.774526 0.553431 0.087 Uiso 1 1 calc R U . . .
C4D C 0.780(4) 1.210(3) 0.8983(14) 0.40(2) Uiso 1 1 d D . . . .
O11H O 0.2833(17) 0.4803(15) -0.1567(11) 0.242(13) Uiso 1 1 d D . . . .
C16H C 0.3276(15) 0.489(2) -0.1104(14) 0.242(13) Uiso 1 1 d D . . . .
C5H C 0.329(3) 0.045(2) 0.0263(19) 0.40(4) Uiso 1 1 d D . . . .
C8H C 0.3817(12) 0.2880(17) -0.0335(9) 0.170(6) Uiso 1 1 d D . . . .
C6H C 0.1507(9) 0.3842(7) 0.4582(5) 0.064(6) Uiso 1 1 d D . . . .
C4H C -0.0278(15) 0.0443(13) 0.1907(12) 0.134(12) Uiso 1 1 d D . . . .
C16D C 1.132(2) 0.339(4) 0.804(2) 0.47(3) Uiso 1 1 d D . . . .
O1YY O 1.195(2) 0.351(3) 0.782(3) 0.47(3) Uiso 1 1 d D . . . .
C8D C 1.042(3) 0.690(4) 0.750(3) 0.38(5) Uiso 1 1 d D . . . .
C5D C 0.9873(12) 0.7765(8) 0.3752(5) 0.083(8) Uiso 1 1 d D . . . .
C2D C 0.724(3) 1.1135(19) 0.7898(14) 0.40(2) Uiso 1 1 d D . . . .
O21 O 0.6436(10) 0.5667(6) 0.4702(6) 0.092(2) Uani 1 1 d D . . . .
N20 N 0.6233(13) 0.6133(8) 0.5445(8) 0.092(2) Uani 1 1 d . . . . .
H20A H 0.642330 0.637198 0.571659 0.110 Uiso 1 1 calc R U . . .
C81 C 0.6651(6) 0.5960(8) 0.5119(7) 0.092(2) Uani 1 1 d D . . . .
C82 C 0.5517(15) 0.5963(10) 0.5383(7) 0.092(2) Uani 1 1 d D . . . .
H82A H 0.540814 0.558006 0.530158 0.110 Uiso 1 1 calc R U . . .
H82B H 0.531936 0.605142 0.511026 0.110 Uiso 1 1 calc R U . . .
C84 C 0.9092(19) 0.3656(13) 0.4752(11) 0.169(8) Uiso 1 1 d D . . . .
C83 C 0.8383(18) 0.3607(17) 0.4955(9) 0.169(8) Uiso 1 1 d D . . . .
C4GG C 0.323(3) -0.2107(14) 0.1072(10) 0.239(9) Uiso 1 1 d D . . . .
C5GG C 0.3234(16) -0.2786(12) 0.0264(14) 0.239(9) Uiso 1 1 d D . . . .
C6GG C 0.3959(18) -0.2736(18) 0.0084(12) 0.239(9) Uiso 1 1 d D . . . .
O3GG O 0.4524(17) -0.2870(13) 0.0317(13) 0.239(9) Uiso 1 1 d D . . . .
O22 O 0.3010(16) -0.2339(12) 0.0568(11) 0.239(9) Uiso 1 1 d D . . . .
C85 C 0.491(3) -0.256(2) 0.0769(15) 0.239(9) Uiso 1 1 d D . . . .
C1OP C 0.751(3) 0.3606(14) 1.0537(15) 0.262(12) Uiso 1 1 d D . . . .
C86 C 0.736(4) 0.3063(14) 1.018(2) 0.262(12) Uiso 1 1 d D . . . .
C3EE C 0.814(2) 0.731(3) 1.1619(14) 0.27(3) Uiso 1 1 d D . . . .
C2RE C 0.749(2) 0.961(2) 0.9706(14) 0.338(15) Uiso 1 1 d D . . . .
C4RT C 0.826(2) 0.9680(17) 0.988(2) 0.338(15) Uiso 1 1 d D . . . .
O2EE O 0.848(2) 0.9246(14) 0.9964(18) 0.338(15) Uiso 1 1 d D . . . .
C5YU C 0.907(3) 0.930(3) 1.030(2) 0.338(15) Uiso 1 1 d D . . . .
S10 S 0.6226(6) 1.0743(3) 0.7103(3) 0.109(2) Uani 1 1 d D . . . .
C87 C 0.0703(14) 0.5598(8) 0.0773(11) 0.118(10) Uiso 1 1 d D . . . .
C88 C 0.292(4) 0.089(3) 0.027(3) 0.40(4) Uiso 1 1 d D . . . .
C90 C 0.896(2) 0.3308(13) 0.4235(12) 0.169(8) Uiso 1 1 d D . . . .
C91 C 0.924(2) 0.4226(12) 0.4798(14) 0.169(8) Uiso 1 1 d D . . . .
O33 O 1.1251(11) 0.8488(8) 0.1264(7) 0.117(6) Uiso 1 1 d . . . . .
Cl7 Cl 0.8517(11) 0.7244(8) 0.2325(7) 0.105(7) Uiso 0.380(14) 1 d . . P A 2
O23 O 0.1443(15) 0.0789(11) 0.0536(10) 0.163(10) Uiso 1 1 d . . . . .
Cl6 Cl 0.8697(15) 0.6411(11) 0.2633(10) 0.143(10) Uiso 0.380(14) 1 d . . P A 2
O34 O 1.085(2) 0.8564(17) 0.0505(15) 0.251(17) Uiso 1 1 d . . . . .
O40 O 0.7779(15) -0.0119(11) 0.1211(10) 0.168(10) Uiso 1 1 d . . . . .
Cl18 Cl 1.106(2) 0.5963(18) 0.5720(16) 0.230(6) Uiso 0.385(14) 1 d . . P B 2
O24 O 1.2308(17) 0.4895(12) 0.7685(11) 0.181(11) Uiso 1 1 d . . . . .
O25 O 1.136(2) 0.4424(16) 0.7098(15) 0.240(16) Uiso 1 1 d . . . . .
Cl17 Cl 1.069(3) 0.5499(19) 0.6440(16) 0.230(6) Uiso 0.385(14) 1 d . . P B 2
O39 O 0.7031(15) 0.0806(11) 0.1117(10) 0.165(10) Uiso 1 1 d . . . . .
O38 O 0.783(3) 0.089(2) 0.1881(18) 0.29(2) Uiso 1 1 d . . . . .
O30 O -0.1286(14) 0.1207(10) 0.3770(9) 0.148(8) Uiso 1 1 d . . . . .
O32 O -0.096(2) 0.2032(17) 0.3329(16) 0.256(18) Uiso 1 1 d . . . . .
O29 O 1.259(3) 0.614(3) 0.868(2) 0.35(3) Uiso 1 1 d . . . . .
O31 O -0.058(4) 0.213(3) 0.452(3) 0.40(4) Uiso 1 1 d . . . . .
O44 O 0.0128(17) 0.5856(11) 0.0986(16) 0.28(2) Uiso 1 1 d D . . . .
O46 O 0.0657(9) 0.6105(7) 0.2033(6) 0.090(5) Uiso 1 1 d . . . . .
O45 O 0.1280(11) 0.6713(8) 0.3030(7) 0.109(6) Uiso 1 1 d . . . . .
O47 O 0.0167(11) 0.5840(8) 0.2868(7) 0.117(7) Uiso 1 1 d . . . . .
C92 C 0.018(2) 0.6394(11) 0.0974(17) 0.185(18) Uiso 1 1 d D . . . .
Cl19 Cl 0.1979(11) 0.3034(8) -0.0154(7) 0.153(8) Uiso 0.58(2) 1 d . . P C 2
O55 O 0.078(2) 0.5270(18) -0.0701(15) 0.250(17) Uiso 1 1 d . . . . .
O54 O 0.122(3) 0.467(2) -0.090(2) 0.34(3) Uiso 1 1 d . . . . .
O56 O 0.2037(18) 0.5478(13) -0.0413(12) 0.194(12) Uiso 1 1 d . . . . .
C1CL_1 C 0.1420(9) 0.2659(8) -0.0330(7) 0.217(12) Uiso 0.42(2) 1 d D . P C 1
Cl2_1 Cl 0.2324(8) 0.2874(13) -0.0369(10) 0.217(12) Uiso 0.42(2) 1 d D . P C 1
Cl3_1 Cl 0.1078(13) 0.3150(11) 0.0076(8) 0.217(12) Uiso 0.42(2) 1 d D . P C 1
Cl1_1 Cl 0.0943(12) 0.2458(13) -0.0900(7) 0.217(12) Uiso 0.42(2) 1 d D . P C 1
C1CL_2 C 0.2832(9) 0.1012(6) -0.0890(6) 0.398(9) Uiso 1 1 d D . . . .
Cl2_2 Cl 0.3596(10) 0.1360(11) -0.0502(7) 0.398(9) Uiso 1 1 d D . . . .
Cl3_2 Cl 0.2210(9) 0.1409(9) -0.0869(9) 0.398(9) Uiso 1 1 d D . . . .
Cl1_2 Cl 0.3051(13) 0.0761(10) -0.1480(6) 0.398(9) Uiso 1 1 d D . . . .
C1CL_3 C 0.5588(8) -0.0449(5) 0.1673(5) 0.331(7) Uiso 1 1 d D . . . .
Cl2_3 Cl 0.6321(10) 0.0061(6) 0.1919(7) 0.331(7) Uiso 1 1 d D . . . .
Cl3_3 Cl 0.5142(10) -0.0359(7) 0.1183(7) 0.331(7) Uiso 1 1 d D . . . .
Cl1_3 Cl 0.5856(11) -0.1050(5) 0.1498(8) 0.331(7) Uiso 1 1 d D . . . .
C1CL_5 C 1.0596(4) 0.8132(3) 0.2424(3) 0.147(14) Uiso 1 1 d D . . . .
Cl2_5 Cl 1.0989(5) 0.8436(4) 0.3016(3) 0.144(3) Uiso 1 1 d D . . . .
Cl3_5 Cl 1.0498(6) 0.7455(3) 0.2268(4) 0.186(5) Uiso 1 1 d D . . . .
Cl1_5 Cl 0.9773(5) 0.8302(4) 0.2355(4) 0.156(4) Uiso 1 1 d D . . . .
C1CL_6 C 0.8212(5) 0.6739(3) 0.2670(3) 0.113(4) Uiso 0.620(14) 1 d D . P A 1
Cl2_6 Cl 0.9031(6) 0.6980(4) 0.2496(4) 0.113(4) Uiso 0.620(14) 1 d D . P A 1
Cl3_6 Cl 0.7971(6) 0.7215(4) 0.3155(4) 0.113(4) Uiso 0.620(14) 1 d D . P A 1
Cl1_6 Cl 0.8246(7) 0.6175(3) 0.2821(4) 0.113(4) Uiso 0.620(14) 1 d D . P A 1
C1CL_7 C 0.3484(4) 0.6958(3) 0.5008(3) 0.183(3) Uiso 1 1 d D . . . .
Cl2_7 Cl 0.3038(7) 0.7268(4) 0.4685(4) 0.183(3) Uiso 1 1 d D . . . .
Cl3_7 Cl 0.3592(7) 0.6350(4) 0.4632(4) 0.183(3) Uiso 1 1 d D . . . .
Cl1_7 Cl 0.3025(7) 0.6889(5) 0.5498(3) 0.183(3) Uiso 1 1 d D . . . .
C1CL_8 C 0.7517(5) 0.4681(4) 0.3222(3) 0.164(15) Uiso 1 1 d D . . . .
Cl2_8 Cl 0.8200(8) 0.4987(5) 0.2964(5) 0.235(7) Uiso 1 1 d D . . . .
Cl3_8 Cl 0.7792(7) 0.4194(4) 0.3408(5) 0.201(5) Uiso 1 1 d D . . . .
Cl1_8 Cl 0.7245(6) 0.5138(4) 0.3707(4) 0.178(4) Uiso 1 1 d D . . . .
C1CL_9 C 0.6943(5) 0.2501(3) 0.3889(3) 0.167(16) Uiso 1 1 d D . . . .
Cl2_9 Cl 0.6727(6) 0.3011(4) 0.4352(4) 0.168(4) Uiso 1 1 d D . . . .
Cl3_9 Cl 0.7287(7) 0.2072(4) 0.4125(4) 0.173(4) Uiso 1 1 d D . . . .
Cl1_9 Cl 0.7549(7) 0.2746(5) 0.3542(4) 0.209(5) Uiso 1 1 d D . . . .
C1CL_10 C 0.2195(5) 0.2584(3) 0.6209(3) 0.116(10) Uiso 1 1 d D . . . .
Cl2_10 Cl 0.1449(9) 0.2378(5) 0.6480(5) 0.317(11) Uiso 1 1 d D . . . .
Cl3_10 Cl 0.2331(5) 0.2075(3) 0.5710(3) 0.123(3) Uiso 1 1 d D . . . .
Cl1_10 Cl 0.2098(7) 0.3126(3) 0.6039(5) 0.191(5) Uiso 1 1 d D . . . .
C1CL_11 C 0.9438(6) 0.3196(4) 0.6213(4) 0.130(12) Uiso 1 1 d D . . . .
Cl2_11 Cl 0.9765(10) 0.3263(7) 0.6799(4) 0.267(8) Uiso 1 1 d D . . . .
Cl3_11 Cl 1.0121(8) 0.3418(6) 0.5901(5) 0.255(8) Uiso 1 1 d D . . . .
Cl1_11 Cl 0.9039(8) 0.2547(5) 0.5904(5) 0.248(7) Uiso 1 1 d D . . . .
C1CL_12 C 1.0289(9) 0.5313(6) 0.5988(5) 0.230(6) Uiso 0.615(14) 1 d D . P B 1
Cl2_12 Cl 1.0652(13) 0.4767(6) 0.5961(7) 0.230(6) Uiso 0.615(14) 1 d D . P B 1
Cl3_12 Cl 1.0690(16) 0.5845(6) 0.6486(5) 0.230(6) Uiso 0.615(14) 1 d D . P B 1
Cl1_12 Cl 1.0382(15) 0.5469(8) 0.5455(5) 0.230(6) Uiso 0.615(14) 1 d D . P B 1
C1CL_13 C 0.4689(8) 0.7610(6) 0.8243(6) 0.20(2) Uiso 1 1 d D . . . .
Cl2_13 Cl 0.5253(10) 0.7569(8) 0.8706(8) 0.361(13) Uiso 1 1 d D . . . .
Cl3_13 Cl 0.3896(10) 0.7148(7) 0.8144(10) 0.379(15) Uiso 1 1 d D . . . .
Cl1_13 Cl 0.4514(13) 0.8239(6) 0.8380(10) 0.385(15) Uiso 1 1 d D . . . .
C1CL_14 C 1.1069(10) 0.7908(7) 0.5353(6) 0.28(3) Uiso 1 1 d D . . . .
Cl2_14 Cl 1.1161(16) 0.8099(10) 0.5983(6) 0.449(19) Uiso 1 1 d D . . . .
Cl3_14 Cl 1.1863(13) 0.8132(10) 0.5138(8) 0.46(2) Uiso 1 1 d D . . . .
Cl1_14 Cl 1.0813(15) 0.7229(7) 0.5108(8) 0.417(17) Uiso 1 1 d D . . . .
O41_15 O 0.808(2) 1.0482(15) 0.8932(13) 0.214(14) Uiso 1 1 d . . . . .
O42_15 O 0.6767(12) 1.0226(9) 0.8529(8) 0.124(7) Uiso 1 1 d . . . . .
O43_15 O 0.6970(17) 1.0995(12) 0.9433(11) 0.178(11) Uiso 1 1 d . . . . .
C1CL_16 C 0.9767(4) 1.1170(3) 0.6508(3) 0.123(11) Uiso 1 1 d D . . D 1
Cl2_16 Cl 1.0584(5) 1.0989(4) 0.6568(4) 0.166(4) Uiso 1 1 d D . . D 1
Cl3_16 Cl 0.9417(5) 1.0946(4) 0.5904(3) 0.140(3) Uiso 1 1 d D . . D 1
Cl1_16 Cl 0.9860(7) 1.1848(3) 0.6745(4) 0.201(5) Uiso 1 1 d D . . D 1
Cl1_17 Cl 0.8529(13) 0.6092(7) 0.9885(6) 0.352(8) Uiso 1 1 d D . . . .
Cl2_17 Cl 0.8451(13) 0.6325(9) 0.8995(5) 0.352(8) Uiso 1 1 d D . . . .
Cl3_17 Cl 0.9336(11) 0.7054(7) 0.9823(7) 0.352(8) Uiso 1 1 d D . . . .
C1CL_17 C 0.8547(8) 0.6586(6) 0.9624(5) 0.352(8) Uiso 1 1 d D . . . .
Cl1_18 Cl 0.5335(13) 0.1811(7) 0.8019(5) 0.322(6) Uiso 1 1 d D . . . .
Cl2_18 Cl 0.5682(12) 0.2364(6) 0.9032(5) 0.322(6) Uiso 1 1 d D . . . .
Cl3_18 Cl 0.4940(12) 0.1293(6) 0.8715(6) 0.322(6) Uiso 1 1 d D . . . .
C1CL_18 C 0.5575(8) 0.1758(5) 0.8581(5) 0.322(6) Uiso 1 1 d D . . . .
Cl1_19 Cl 0.2496(10) 0.5236(6) 0.5467(4) 0.246(7) Uiso 1 1 d D . . . .
Cl2_19 Cl 0.2407(9) 0.4516(5) 0.6006(5) 0.220(6) Uiso 1 1 d D . . . .
Cl3_19 Cl 0.2493(18) 0.5608(6) 0.6498(5) 0.450(19) Uiso 1 1 d D . . . .
C1CL_19 C 0.2758(7) 0.5150(5) 0.6010(4) 0.21(2) Uiso 1 1 d D . . . .
Cl1_20 Cl 0.8851(16) 1.1004(12) 0.8280(9) 0.595(19) Uiso 1 1 d D . . . .
C1CL_20 C 0.9191(11) 1.1008(7) 0.7734(7) 0.595(19) Uiso 1 1 d D . . . .
Cl3_20 Cl 0.948(2) 1.1649(8) 0.7734(11) 0.595(19) Uiso 1 1 d D . . . .
Cl2_20 Cl 0.9885(14) 1.0667(9) 0.7630(13) 0.595(19) Uiso 1 1 d D . . . .
C1CL_21 C 0.9063(12) 0.8843(7) 0.8802(7) 0.545(15) Uiso 1 1 d D . . . .
Cl1_21 Cl 0.919(2) 0.8495(10) 0.8212(6) 0.545(15) Uiso 1 1 d D . . . .
Cl2_21 Cl 0.929(2) 0.9515(7) 0.8901(11) 0.545(15) Uiso 1 1 d D . . . .
Cl3_21 Cl 0.956(2) 0.8669(10) 0.9219(7) 0.545(15) Uiso 1 1 d D . . . .
Cl1_22 Cl 1.1372(7) 1.0277(7) 0.7244(7) 0.292(5) Uiso 1 1 d D . . . .
Cl2_22 Cl 1.2279(9) 1.1023(6) 0.6908(6) 0.292(5) Uiso 1 1 d D . . . .
Cl3_22 Cl 1.2875(7) 1.0546(7) 0.7535(6) 0.292(5) Uiso 1 1 d D . . . .
C1CL_22 C 1.2218(7) 1.0457(5) 0.7071(4) 0.292(5) Uiso 1 1 d D . . . .
Cl2_23 Cl -0.2206(19) -0.1019(16) 0.1165(9) 0.92(4) Uiso 1 1 d D . . . .
Cl1_23 Cl -0.0946(12) -0.1290(18) 0.1494(14) 0.92(4) Uiso 1 1 d D . . . .
Cl3_23 Cl -0.193(2) -0.091(2) 0.2168(7) 0.92(4) Uiso 1 1 d D . . . .
C1CL_23 C -0.1841(11) -0.1274(11) 0.1575(8) 0.92(4) Uiso 1 1 d D . . . .
Cl1_25 Cl 0.3587(9) -0.0967(8) 0.0389(7) 0.348(8) Uiso 1 1 d D . . . .
Cl2_25 Cl 0.3146(11) -0.1790(8) -0.0512(7) 0.348(8) Uiso 1 1 d D . . . .
C1CL_25 C 0.2872(8) -0.1435(6) 0.0032(6) 0.348(8) Uiso 1 1 d D . . . .
Cl3_25 Cl 0.2178(8) -0.1139(8) -0.0075(8) 0.348(8) Uiso 1 1 d D . . . .
Cl1_26 Cl 1.4374(15) 0.9593(11) 0.7005(7) 0.47(2) Uiso 1 1 d D . . . .
Cl2_26 Cl 1.5423(10) 0.9866(10) 0.7815(9) 0.406(16) Uiso 1 1 d D . . . .
Cl3_26 Cl 1.4180(13) 0.9066(8) 0.7714(8) 0.436(19) Uiso 1 1 d D . . . .
C1CL_26 C 1.4516(9) 0.9657(6) 0.7616(6) 0.58(11) Uiso 1 1 d D . . . .
Cl1_27 Cl 0.5894(13) 0.0995(5) 0.0427(9) 0.401(16) Uiso 1 1 d D . . . .
Cl2_27 Cl 0.5185(9) 0.1747(7) 0.0214(7) 0.321(11) Uiso 1 1 d D . . . .
Cl3_27 Cl 0.6407(9) 0.2091(6) 0.0915(7) 0.290(9) Uiso 1 1 d D . . . .
C1CL_27 C 0.5653(8) 0.1601(5) 0.0662(5) 0.162(16) Uiso 1 1 d D . . . .
Cl1_28 Cl 0.944(2) 0.4523(10) 0.2865(11) 0.79(3) Uiso 1 1 d D . . . .
Cl2_28 Cl 0.943(3) 0.3548(8) 0.3037(15) 0.79(3) Uiso 1 1 d D . . . .
Cl3_28 Cl 1.025(2) 0.4502(13) 0.3698(9) 0.79(3) Uiso 1 1 d D . . . .
C1CL_28 C 0.9938(14) 0.4165(9) 0.3095(8) 0.79(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1TU S9 1.750(3) . ?
C1TR S6H 1.750(3) . ?
C1TR C87 1.510(3) . ?
C1TY C2TY 1.510(3) . ?
C1TY S2D 1.780(3) . ?
C2TY O1TY 1.430(3) . ?
O1TY C3TY 1.430(3) . ?
C3TY C4TY 1.510(3) . ?
C4TY O2TY 1.430(3) . ?
O1Z C4D 1.430(3) . ?
C6D C7D 1.510(3) . ?
C6D S3D 1.800(3) . ?
C15D O10D 1.4250(19) . ?
C15D C16D 1.510(3) . ?
C7D O1KK 1.430(3) . ?
O1KK C2RE 1.430(3) . ?
C17D C18D 1.510(3) . ?
C17D S8D 1.800(3) . ?
C18D O1EE 1.430(3) . ?
O1EE C1OP 1.430(3) . ?
C13H C80 1.4800(19) . ?
C13H C12H 1.510(3) . ?
C9H O9H 1.4201(19) . ?
C9H C8H 1.500(3) . ?
O9H C10H 1.4201(19) . ?
C10H C11H 1.500(3) . ?
C11H O10H 1.4201(19) . ?
Se1D C28A 1.907(9) . ?
Se1D C5D 1.900(3) . ?
Se1H C27E 1.936(17) . ?
Se1H C3H 1.50(5) . ?
Se4 C68E 2.040(10) . ?
Se4 C6H 1.799(3) . ?
Se2 C70A 1.795(12) . ?
S8D C67B 1.779(13) . ?
S1H C18E 1.825(16) . ?
S1H C1H 1.800(3) . ?
S6H C6 1.822(14) . ?
S5H C27F 1.818(16) . ?
S5H C8H 1.800(3) . ?
S7H C68F 1.748(12) . ?
S7H C15H 1.800(3) . ?
S2H C41E 1.732(18) . ?
S2H C4H 1.800(3) . ?
S6D C27B 1.778(16) . ?
S6D C9D 1.800(3) . ?
S7D C49B 1.768(15) . ?
S7D C13D 1.780(3) . ?
O4H H4H 0.8400 . ?
O4H C18F 1.39(2) . ?
C11A C12A 1.3900 . ?
C11A C15A 1.3900 . ?
C11A N1C 1.36(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A C18A 1.3900 . ?
C15A N3A 1.3900 . ?
N3A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A C2C 1.43(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3900 . ?
C18A S10 1.761(13) . ?
O2G C2G 1.153(19) . ?
N9C H9C 0.8800 . ?
N9C C1B 1.42(3) . ?
N9C C10C 1.17(2) . ?
O16C C18C 1.25(3) . ?
C51F C52F 1.3900 . ?
C51F C56F 1.3900 . ?
C51F N16G 1.418(19) . ?
C52F H52F 0.9500 . ?
C52F C53F 1.3900 . ?
C53F H53F 0.9500 . ?
C53F C54F 1.3900 . ?
C54F H54F 0.9500 . ?
C54F C55F 1.3900 . ?
C55F C56F 1.3900 . ?
C55F C59F 1.3900 . ?
C56F N17E 1.3900 . ?
N17E C57F 1.3900 . ?
C57F C58F 1.3900 . ?
C57F C19G 1.500(3) . ?
C58F H58F 0.9500 . ?
C58F C59F 1.3900 . ?
C59F O6H 1.381(3) . ?
N12C H12C 0.8800 . ?
N12C C28B 1.485(3) . ?
N12C C3 1.450(3) . ?
O13C C14C 1.31(2) . ?
O6C C7C 1.14(2) . ?
N14C H14C 0.8800 . ?
N14C C41B 1.36(2) . ?
N14C C16C 1.350(3) . ?
O5C C6C 1.36(3) . ?
S9 C9F 1.798(19) . ?
N2E C7E 1.3900 . ?
N2E C6E 1.3900 . ?
C7E C8E 1.3900 . ?
C7E C1 1.42(3) . ?
C8E H8E 0.9500 . ?
C8E C9E 1.3900 . ?
C9E C5E 1.3900 . ?
C9E O1H 1.326(19) . ?
C5E C6E 1.3900 . ?
C5E C4E 1.3900 . ?
C6E C1E 1.3900 . ?
C1E C2E 1.3900 . ?
C1E N1E 1.34(3) . ?
C2E H2E 0.9500 . ?
C2E C3E 1.3900 . ?
C3E H3E 0.9500 . ?
C3E C4E 1.3900 . ?
C4E H4E 0.9500 . ?
O14G C17G 1.10(2) . ?
O3C C3C 1.30(3) . ?
S3D C61A 1.93(3) . ?
N6E C39E 1.3900 . ?
N6E C38E 1.3900 . ?
C39E C40E 1.3900 . ?
C39E C6G 1.480(3) . ?
C40E H40E 0.9500 . ?
C40E C41E 1.3900 . ?
C41E C37E 1.3900 . ?
C37E C38E 1.3900 . ?
C37E C36E 1.3900 . ?
C38E C33E 1.3900 . ?
C33E C34E 1.3900 . ?
C33E N4G 1.450(3) . ?
C34E H34E 0.9500 . ?
C34E C35E 1.3900 . ?
C35E H35E 0.9500 . ?
C35E C36E 1.3900 . ?
C36E H36E 0.9500 . ?
O15C C17C 1.20(2) . ?
N7C H7C 0.8800 . ?
N7C C62A 1.450(3) . ?
N7C C8C 1.401(3) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B C9B 1.3900 . ?
C6B N11A 1.3900 . ?
N11A C7B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B C11C 1.481(3) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.3900 . ?
C9B S5D 1.80(2) . ?
N2C H2C 0.8800 . ?
N2C C20A 1.40(3) . ?
N2C C2C 1.27(4) . ?
N15E C37F 1.3900 . ?
N15E C41F 1.3900 . ?
C37F C38F 1.3900 . ?
C37F C16G 1.478(3) . ?
C38F H38F 0.9500 . ?
C38F C39F 1.3900 . ?
C39F H39F 0.9500 . ?
C39F C40F 1.3900 . ?
C40F H40F 0.9500 . ?
C40F C41F 1.3900 . ?
C41F C17G 1.51(3) . ?
C18C N16C 1.32(3) . ?
C18C C56B 1.44(2) . ?
C11G O9G 1.13(3) . ?
C11G N10G 1.45(3) . ?
C11G C73E 1.43(2) . ?
C16G H16A 0.9900 . ?
C16G H16B 0.9900 . ?
C16G N14G 1.46(3) . ?
N16G H16G 0.8800 . ?
N16G C18G 1.350(3) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A N1A 1.54(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A C9A 1.3900 . ?
C6A N2A 1.3900 . ?
N2A C7A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A C1C 1.491(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.3900 . ?
C9A O1D 1.363(17) . ?
O6D C76B 1.385(19) . ?
O6D C19D 1.37(3) . ?
N1C H1C 0.8800 . ?
N1C C1C 1.26(3) . ?
O1G C1 1.21(3) . ?
N6C H6C 0.8800 . ?
N6C C7C 1.400(3) . ?
N6C C53A 1.450(3) . ?
O3E C78F 1.24(3) . ?
O11C C12C 1.16(3) . ?
C14C N13C 1.350(3) . ?
C14C C33B 1.36(2) . ?
O2D H2D 0.8400 . ?
O2D C52A 1.362(19) . ?
O13G C15G 1.18(2) . ?
C8G C57E 1.37(4) . ?
C8G O7G 1.32(4) . ?
C8G N7G 1.31(4) . ?
S5D C8D 1.800(3) . ?
S3H C59E 1.737(11) . ?
S3H C5H 1.800(3) . ?
O2H H2H 0.8400 . ?
O2H C50E 1.394(15) . ?
N4A C26A 1.3900 . ?
N4A C25A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A C3C 1.46(2) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.3900 . ?
C28A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A C23A 1.3900 . ?
C25A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
N13E C25F 1.3900 . ?
N13E C24F 1.3900 . ?
C25F C26F 1.3900 . ?
C25F C14G 1.54(4) . ?
C26F H26F 0.9500 . ?
C26F C27F 1.3900 . ?
C27F C23F 1.3900 . ?
C23F C24F 1.3900 . ?
C23F C22F 1.3900 . ?
C24F C19F 1.3900 . ?
C19F C20F 1.3900 . ?
C19F N12G 1.450(3) . ?
C20F H20F 0.9500 . ?
C20F C21F 1.3900 . ?
C21F H21F 0.9500 . ?
C21F C22F 1.3900 . ?
C22F H22F 0.9500 . ?
N3E C16E 1.3900 . ?
N3E C15E 1.3900 . ?
C16E C17E 1.3900 . ?
C16E C2G 1.500(3) . ?
C17E H17E 0.9500 . ?
C17E C18E 1.3900 . ?
C18E C14E 1.3900 . ?
C14E C15E 1.3900 . ?
C14E C13E 1.3900 . ?
C15E C10E 1.3900 . ?
C10E C11E 1.3900 . ?
C10E N1G 1.52(2) . ?
C11E H11E 0.9500 . ?
C11E C12E 1.3900 . ?
C12E H12E 0.9500 . ?
C12E C13E 1.3900 . ?
C13E H13E 0.9500 . ?
O5D H5D 0.8400 . ?
O5D C58B 1.308(16) . ?
N17G H17G 0.8800 . ?
N17G C60F 1.393(17) . ?
N17G C19G 1.40(3) . ?
N11G H11G 0.8800 . ?
N11G C10F 1.31(2) . ?
N11G C12G 1.58(4) . ?
O4A C77B 1.196(18) . ?
O4A C78B 1.51(4) . ?
C10G H10A 0.9900 . ?
C10G H10B 0.9900 . ?
C10G N9G 1.450(3) . ?
C10G C69E 1.500(3) . ?
N9G H9G 0.8800 . ?
N9G C9G 1.430(3) . ?
N14E C34F 1.3900 . ?
N14E C33F 1.3900 . ?
C34F C35F 1.3900 . ?
C34F C15G 1.400(3) . ?
C35F H35F 0.9500 . ?
C35F C36F 1.3900 . ?
C36F C32F 1.3900 . ?
C36F O5H 1.47(2) . ?
C32F C33F 1.3900 . ?
C32F C31F 1.3900 . ?
C33F C28F 1.3900 . ?
C28F C29F 1.3900 . ?
C28F N13G 1.31(3) . ?
C29F H29F 0.9500 . ?
C29F C30F 1.3900 . ?
C30F H30F 0.9500 . ?
C30F C31F 1.3900 . ?
C31F H31F 0.9500 . ?
C17G N15G 1.41(3) . ?
C14G O12G 0.97(3) . ?
C14G N13G 1.45(3) . ?
N17C H17C 0.8800 . ?
N17C C19C 1.42(3) . ?
N17C C68B 1.38(2) . ?
N4C H4C 0.8800 . ?
N4C C34A 1.43(2) . ?
N4C C5C 1.350(3) . ?
O6H H6H 0.8400 . ?
O1H H1H 0.8400 . ?
O1C C1C 1.25(3) . ?
C7C C50A 1.500(3) . ?
N13C H13C 0.8800 . ?
N13C C15C 1.351(3) . ?
N11C H11C 0.8800 . ?
N11C C12C 1.36(3) . ?
N11C C19B 1.50(2) . ?
N3C H3C 0.8800 . ?
N3C C4C 1.47(2) . ?
N3C C3C 1.26(3) . ?
N3G H3G 0.8800 . ?
N3G C4G 1.400(3) . ?
N3G C3G 1.57(4) . ?
N14G H14G 0.8800 . ?
N14G C15G 1.43(3) . ?
N1A O1A 1.08(3) . ?
N1A O2A 1.29(3) . ?
O4C C5C 1.19(2) . ?
C2G N2G 1.400(3) . ?
O3G C3G 1.08(3) . ?
O12C C3 1.26(3) . ?
C41B C42B 1.3900 . ?
C41B C46B 1.3900 . ?
C42B H42B 0.9500 . ?
C42B C43B 1.3900 . ?
C43B H43B 0.9500 . ?
C43B C44B 1.3900 . ?
C44B H44B 0.9500 . ?
C44B C45B 1.3900 . ?
C45B C46B 1.3900 . ?
C45B C49B 1.3900 . ?
C46B N16A 1.3900 . ?
N16A C47B 1.3900 . ?
C47B C48B 1.3900 . ?
C47B C17C 1.480(3) . ?
C48B H48B 0.9500 . ?
C48B C49B 1.3900 . ?
N14A C33B 1.3900 . ?
N14A C32B 1.3900 . ?
C33B C34B 1.3900 . ?
C34B H34B 0.9500 . ?
C34B C35B 1.3900 . ?
C35B C0CS 1.3900 . ?
C35B O4D 1.33(3) . ?
C0CS C32B 1.3900 . ?
C0CS C31B 1.3900 . ?
C32B C28B 1.3900 . ?
C28B C29B 1.3900 . ?
C29B H29B 0.9500 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
O17C C19C 1.22(3) . ?
O6G C7G 1.193(14) . ?
N8E C57E 1.3900 . ?
N8E C56E 1.3900 . ?
C57E C58E 1.3900 . ?
C58E H58E 0.9500 . ?
C58E C59E 1.3900 . ?
C59E C55E 1.3900 . ?
C55E C56E 1.3900 . ?
C55E C54E 1.3900 . ?
C56E C51E 1.3900 . ?
C51E C52E 1.3900 . ?
C51E N6G 1.440(16) . ?
C52E H52E 0.9500 . ?
C52E C53E 1.3900 . ?
C53E H53E 0.9500 . ?
C53E C54E 1.3900 . ?
C54E H54E 0.9500 . ?
C19C C65B 1.48(3) . ?
O2E N1E 1.24(3) . ?
N12E C16F 1.3900 . ?
N12E C15F 1.3900 . ?
C16F C17F 1.3900 . ?
C16F C13G 1.499(3) . ?
C17F H17F 0.9500 . ?
C17F C18F 1.3900 . ?
C18F C14F 1.3900 . ?
C14F C15F 1.3900 . ?
C14F C13F 1.3900 . ?
C15F C10F 1.3900 . ?
C10F C11F 1.3900 . ?
C11F H11F 0.9500 . ?
C11F C12F 1.3900 . ?
C12F H12F 0.9500 . ?
C12F C13F 1.3900 . ?
C13F H13F 0.9500 . ?
N4E C25E 1.3900 . ?
N4E C24E 1.3900 . ?
C25E C26E 1.3900 . ?
C25E C3G 1.480(3) . ?
C26E H26E 0.9500 . ?
C26E C27E 1.3900 . ?
C27E C23E 1.3900 . ?
C23E C24E 1.3900 . ?
C23E C22E 1.3900 . ?
C24E C19E 1.3900 . ?
C19E C20E 1.3900 . ?
C19E N2G 1.450(3) . ?
C20E H20E 0.9500 . ?
C20E C21E 1.3900 . ?
C21E H21E 0.9500 . ?
C21E C22E 1.3900 . ?
C22E H22E 0.9500 . ?
O4E C78F 1.30(2) . ?
O4E C79F 1.431(3) . ?
O15G C18G 1.28(2) . ?
O3A C77B 1.299(3) . ?
C44A C45A 1.3900 . ?
C44A C49A 1.3900 . ?
C44A N5C 1.41(2) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C48A 1.3900 . ?
C48A C49A 1.3900 . ?
C48A C52A 1.3900 . ?
C49A N7A 1.3900 . ?
N7A C50A 1.3900 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9500 . ?
C51A C52A 1.3900 . ?
C62A C63A 1.3900 . ?
C62A C67A 1.3900 . ?
C63A H63A 0.9500 . ?
C63A C64A 1.3900 . ?
C64A H64A 0.9500 . ?
C64A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C66A 1.3900 . ?
C66A C67A 1.3900 . ?
C66A C70A 1.3900 . ?
C67A N9A 1.3900 . ?
N9A C68A 1.3900 . ?
C68A C69A 1.3900 . ?
C68A C81 1.449(3) . ?
C69A H69A 0.9500 . ?
C69A C70A 1.3900 . ?
C5G O4G 1.26(3) . ?
C5G N4G 1.400(3) . ?
C5G C32E 1.43(3) . ?
N8A C59A 1.3900 . ?
N8A C58A 1.3900 . ?
C59A C60A 1.3900 . ?
C59A C8C 1.500(3) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.3900 . ?
C61A C57A 1.3900 . ?
C57A C58A 1.3900 . ?
C57A C56A 1.3900 . ?
C58A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
C54A C55A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C56A 1.3900 . ?
C56A H56A 0.9500 . ?
O17G C20G 1.15(2) . ?
N19A C74B 1.3900 . ?
N19A C73B 1.3900 . ?
C74B C75B 1.3900 . ?
C74B C77B 1.481(3) . ?
C75B H75B 0.9500 . ?
C75B C76B 1.3900 . ?
C76B C72B 1.3900 . ?
C72B C73B 1.3900 . ?
C72B C71B 1.3900 . ?
C73B C68B 1.3900 . ?
C68B C69B 1.3900 . ?
C69B H69B 0.9500 . ?
C69B C70B 1.3900 . ?
C70B H70B 0.9500 . ?
C70B C71B 1.3900 . ?
C71B H71B 0.9500 . ?
N16C H16C 0.8800 . ?
N16C C59B 1.44(2) . ?
O1D H1D 0.8400 . ?
O4D C83 1.450(3) . ?
O7H C17H 1.480(3) . ?
O7H C77F 1.365(19) . ?
C18G C48F 1.480(3) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C29A 1.46(2) . ?
O10C C11C 1.37(3) . ?
O8D C10D 1.420(3) . ?
O8D C11D 1.431(3) . ?
O14C C16C 1.30(2) . ?
O10G C12G 1.08(3) . ?
C33A N5A 1.3900 . ?
C33A C32A 1.3900 . ?
C33A C5C 1.480(3) . ?
N5A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A C40A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.3900 . ?
C38A C40A 1.3900 . ?
C38A C43A 1.3900 . ?
C40A N6A 1.3900 . ?
N6A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C41A C6C 1.47(3) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.3900 . ?
C43A S2D 1.833(17) . ?
N15C H15C 0.8800 . ?
N15C C17C 1.350(3) . ?
N15C C50B 1.410(3) . ?
O11G C13G 1.33(3) . ?
C12C C16B 1.47(3) . ?
O16G C19G 1.12(3) . ?
O5H C12H 1.410(3) . ?
C1 N1G 1.52(3) . ?
O9C C10C 1.42(3) . ?
N13A C25B 1.3900 . ?
N13A C24B 1.3900 . ?
C25B C26B 1.3900 . ?
C25B C3 1.49(3) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.3900 . ?
C27B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C23B C22B 1.3900 . ?
C24B C19B 1.3900 . ?
C19B C20B 1.3900 . ?
C20B H20B 0.9500 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C42E C43E 1.3900 . ?
C42E C47E 1.3900 . ?
C42E N5G 1.480(3) . ?
C43E H43E 0.9500 . ?
C43E C44E 1.3900 . ?
C44E H44E 0.9500 . ?
C44E C45E 1.3900 . ?
C45E C46E 1.3900 . ?
C46E C47E 1.3900 . ?
C46E C50E 1.3900 . ?
C47E N7E 1.3900 . ?
N7E C48E 1.3900 . ?
C48E C49E 1.3900 . ?
C48E C7G 1.437(9) . ?
C49E H49E 0.9500 . ?
C49E C50E 1.3900 . ?
C59B C60B 1.3900 . ?
C59B C64B 1.3900 . ?
C60B H60B 0.9500 . ?
C60B C61B 1.3900 . ?
C61B H61B 0.9500 . ?
C61B C62B 1.3900 . ?
C62B C63B 1.3900 . ?
C63B C64B 1.3900 . ?
C63B C67B 1.3900 . ?
C64B N18A 1.3900 . ?
N18A C65B 1.3900 . ?
C65B C66B 1.3900 . ?
C66B H66B 0.9500 . ?
C66B C67B 1.3900 . ?
C9G O8G 1.282(10) . ?
C9G C66E 1.480(3) . ?
N5G H5G 0.8800 . ?
N5G C6G 1.450(3) . ?
O1E N1E 1.31(3) . ?
N18G H18G 0.8800 . ?
N18G C20G 1.400(3) . ?
N18G C69F 1.53(2) . ?
C12G C7F 1.36(3) . ?
O7C C8C 1.250(3) . ?
N12G H12G 0.8800 . ?
N12G C13G 1.400(3) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
C4G C28E 1.480(3) . ?
C60F C61F 1.3900 . ?
C60F C65F 1.3900 . ?
C61F H61F 0.9500 . ?
C61F C62F 1.3900 . ?
C62F H62F 0.9500 . ?
C62F C63F 1.3900 . ?
C63F H63F 0.9500 . ?
C63F C64F 1.3900 . ?
C64F C65F 1.3900 . ?
C64F C68F 1.3900 . ?
C65F N18E 1.3900 . ?
N18E C66F 1.3900 . ?
C66F C67F 1.3900 . ?
C66F C20G 1.500(3) . ?
C67F H67F 0.9500 . ?
C67F C68F 1.3900 . ?
C38B H38B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B C37B 1.3900 . ?
C39B H39B 0.9500 . ?
C39B C40B 1.3900 . ?
C40B N15A 1.3900 . ?
C40B C16C 1.480(3) . ?
N15A C36B 1.3900 . ?
C36B C37B 1.3900 . ?
C36B C15C 1.480(3) . ?
C37B H37B 0.9500 . ?
N1G H1G 0.8800 . ?
C78F C75F 1.40(2) . ?
C17H C18H 1.5101(19) . ?
N6G H6G 0.8800 . ?
N6G C7G 1.275(10) . ?
O2C C2C 1.33(4) . ?
C18H C20H 1.511(3) . ?
C18H C19H 1.510(3) . ?
O3D H3D 0.8400 . ?
O3D C18B 1.436(19) . ?
N15G H15G 0.8800 . ?
N15G C42F 1.42(2) . ?
N4G H4G 0.8800 . ?
N13G H13G 0.8800 . ?
C3D O7D 1.430(3) . ?
C3D C4D 1.510(3) . ?
C28E C29E 1.3900 . ?
C28E N5E 1.3900 . ?
C29E H29E 0.9500 . ?
C29E C30E 1.3900 . ?
C30E H30E 0.9500 . ?
C30E C31E 1.3900 . ?
C31E H31E 0.9500 . ?
C31E C32E 1.3900 . ?
C32E N5E 1.3900 . ?
C22D C20D 1.5200(19) . ?
C11C N10C 1.21(3) . ?
N10C H10C 0.8800 . ?
N10C C10B 1.49(3) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.3900 . ?
C74A C73A 1.3900 . ?
C75A N10A 1.3900 . ?
C75A C10C 1.480(3) . ?
N10A C71A 1.3900 . ?
C71A C72A 1.3900 . ?
C71A C82 1.489(3) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.3900 . ?
C73A H73A 0.9500 . ?
C19D C20D 1.510(3) . ?
C21D C20D 1.5200(19) . ?
C9D C10D 1.510(3) . ?
C10B C11B 1.3900 . ?
C10B C15B 1.3900 . ?
C11B H11B 0.9500 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9500 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B C18B 1.3900 . ?
C15B N12A 1.3900 . ?
N12A C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C17B H17B 0.9500 . ?
C17B C18B 1.3900 . ?
N8G C66E 1.3900 . ?
N8G C65E 1.3900 . ?
C66E C67E 1.3900 . ?
C67E H67E 0.9500 . ?
C67E C68E 1.3900 . ?
C68E C64E 1.3900 . ?
C64E C65E 1.3900 . ?
C64E C63E 1.3900 . ?
C65E C60E 1.3900 . ?
C60E C61E 1.3900 . ?
C60E N7G 1.19(2) . ?
C61E H61E 0.9500 . ?
C61E C62E 1.3900 . ?
C62E H62E 0.9500 . ?
C62E C63E 1.3900 . ?
C63E H63E 0.9500 . ?
N11E C7F 1.3900 . ?
N11E C6F 1.3900 . ?
C7F C8F 1.3900 . ?
C8F C9F 1.3900 . ?
C9F C5F 1.3900 . ?
C5F C6F 1.3900 . ?
C5F C4F 1.3900 . ?
C6F C1F 1.3900 . ?
C1F C2F 1.3900 . ?
C1F N10G 1.40(2) . ?
C2F H2F 0.9500 . ?
C2F C3F 1.3900 . ?
C3F H3F 0.9500 . ?
C3F C4F 1.3900 . ?
C4F H4F 0.9500 . ?
N10G H10G 0.8800 . ?
N2G H2G 0.8800 . ?
O5G C6G 1.02(3) . ?
N7G H7G 0.8800 . ?
C13D C14D 1.510(3) . ?
C15C H15A 0.9900 . ?
C15C H15B 0.9900 . ?
O10D C14D 1.420(3) . ?
C12D O9D 1.4332(15) . ?
C12D C11D 1.510(3) . ?
C42F C43F 1.3900 . ?
C42F C47F 1.3900 . ?
C43F H43F 0.9500 . ?
C43F C44F 1.3900 . ?
C44F H44F 0.9500 . ?
C44F C45F 1.3900 . ?
C45F H45F 0.9500 . ?
C45F C46F 1.3900 . ?
C46F C47F 1.3900 . ?
C46F C6 1.3900 . ?
C47F N16E 1.3900 . ?
N16E C48F 1.3900 . ?
C48F C49F 1.3900 . ?
C49F H49F 0.9500 . ?
C49F C6 1.3900 . ?
C15H C16H 1.510(3) . ?
O9D C3EE 1.430(3) . ?
C50B C51B 1.3900 . ?
C50B C55B 1.3900 . ?
C51B H51B 0.9500 . ?
C51B C52B 1.3900 . ?
C52B H52B 0.9500 . ?
C52B C53B 1.3900 . ?
C53B H53B 0.9500 . ?
C53B C54B 1.3900 . ?
C54B C55B 1.3900 . ?
C54B C58B 1.3900 . ?
C55B N17A 1.3900 . ?
N17A C56B 1.3900 . ?
C56B C57B 1.3900 . ?
C57B H57B 0.9500 . ?
C57B C58B 1.3900 . ?
C69F C70F 1.3900 . ?
C69F C74F 1.3900 . ?
C70F H70F 0.9500 . ?
C70F C71F 1.3900 . ?
C71F H71F 0.9500 . ?
C71F C72F 1.3900 . ?
C72F H72F 0.9500 . ?
C72F C73F 1.3900 . ?
C73F C74F 1.3900 . ?
C73F C77F 1.3900 . ?
C74F N19E 1.3900 . ?
N19E C75F 1.3900 . ?
C75F C76F 1.3900 . ?
C76F H76F 0.9500 . ?
C76F C77F 1.3900 . ?
C69E C70E 1.3900 . ?
C69E N10E 1.3900 . ?
C70E H70E 0.9500 . ?
C70E C71E 1.3900 . ?
C71E H71E 0.9500 . ?
C71E C72E 1.3900 . ?
C72E H72E 0.9500 . ?
C72E C73E 1.3900 . ?
C73E N10E 1.3900 . ?
O7D C2D 1.450(3) . ?
C1D C2D 1.540(3) . ?
C1D S10 1.750(3) . ?
C1H C4GG 1.510(3) . ?
C6C N5C 1.28(3) . ?
N5C H5C 0.8800 . ?
O11H C16H 1.510(3) . ?
C5H C88 1.510(3) . ?
C16D O1YY 1.420(3) . ?
O21 C81 1.250(3) . ?
N20 H20A 0.8800 . ?
N20 C81 1.30(3) . ?
N20 C82 1.36(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C84 C83 1.511(3) . ?
C84 C90 1.510(3) . ?
C84 C91 1.511(3) . ?
C4GG O22 1.430(3) . ?
C5GG C6GG 1.510(3) . ?
C5GG O22 1.430(3) . ?
C6GG O3GG 1.430(3) . ?
O3GG C85 1.430(3) . ?
C1OP C86 1.510(3) . ?
C3EE Cl7 2.24(4) 1_556 ?
C2RE C4RT 1.510(3) . ?
C4RT O2EE 1.430(3) . ?
O2EE C5YU 1.430(3) . ?
C87 O44 1.480(3) . ?
O44 C92 1.481(3) . ?
C1CL_1 Cl2_1 1.7550(13) . ?
C1CL_1 Cl3_1 1.7550(13) . ?
C1CL_1 Cl1_1 1.7551(13) . ?
C1CL_2 Cl2_2 1.7551(13) . ?
C1CL_2 Cl3_2 1.7550(13) . ?
C1CL_2 Cl1_2 1.7550(13) . ?
C1CL_3 Cl2_3 1.7549(13) . ?
C1CL_3 Cl3_3 1.7549(13) . ?
C1CL_3 Cl1_3 1.7550(13) . ?
C1CL_5 Cl2_5 1.7550(13) . ?
C1CL_5 Cl3_5 1.7551(13) . ?
C1CL_5 Cl1_5 1.7550(13) . ?
C1CL_6 Cl2_6 1.7550(13) . ?
C1CL_6 Cl3_6 1.7551(13) . ?
C1CL_6 Cl1_6 1.7551(13) . ?
C1CL_7 Cl2_7 1.7551(13) . ?
C1CL_7 Cl3_7 1.7550(13) . ?
C1CL_7 Cl1_7 1.7551(13) . ?
C1CL_8 Cl2_8 1.7551(13) . ?
C1CL_8 Cl3_8 1.7551(13) . ?
C1CL_8 Cl1_8 1.7551(13) . ?
C1CL_9 Cl2_9 1.7551(13) . ?
C1CL_9 Cl3_9 1.7551(13) . ?
C1CL_9 Cl1_9 1.7551(13) . ?
C1CL_10 Cl2_10 1.7551(13) . ?
C1CL_10 Cl3_10 1.7551(13) . ?
C1CL_10 Cl1_10 1.7551(13) . ?
C1CL_11 Cl2_11 1.7549(13) . ?
C1CL_11 Cl3_11 1.7549(13) . ?
C1CL_11 Cl1_11 1.7550(13) . ?
C1CL_12 Cl2_12 1.7550(13) . ?
C1CL_12 Cl3_12 1.7550(13) . ?
C1CL_12 Cl1_12 1.7549(13) . ?
C1CL_13 Cl2_13 1.7550(13) . ?
C1CL_13 Cl3_13 1.7549(13) . ?
C1CL_13 Cl1_13 1.7550(13) . ?
C1CL_14 Cl2_14 1.7550(13) . ?
C1CL_14 Cl3_14 1.7550(13) . ?
C1CL_14 Cl1_14 1.7550(13) . ?
C1CL_16 Cl2_16 1.7551(13) . ?
C1CL_16 Cl3_16 1.7551(13) . ?
C1CL_16 Cl1_16 1.7552(13) . ?
Cl1_17 C1CL_17 1.7550(13) . ?
Cl2_17 C1CL_17 1.7550(13) . ?
Cl3_17 C1CL_17 1.7551(14) . ?
Cl1_18 C1CL_18 1.7550(13) . ?
Cl2_18 C1CL_18 1.7550(13) . ?
Cl3_18 C1CL_18 1.7549(13) . ?
Cl1_19 C1CL_19 1.7550(13) . ?
Cl2_19 C1CL_19 1.7549(13) . ?
Cl3_19 C1CL_19 1.7550(13) . ?
Cl1_20 C1CL_20 1.7551(13) . ?
C1CL_20 Cl3_20 1.7551(14) . ?
C1CL_20 Cl2_20 1.7550(13) . ?
C1CL_21 Cl1_21 1.7550(13) . ?
C1CL_21 Cl2_21 1.7551(14) . ?
C1CL_21 Cl3_21 1.7550(13) . ?
Cl1_22 C1CL_22 1.7550(13) . ?
Cl2_22 C1CL_22 1.7550(13) . ?
Cl3_22 C1CL_22 1.7550(13) . ?
Cl2_23 C1CL_23 1.7550(13) . ?
Cl1_23 C1CL_23 1.7550(13) . ?
Cl3_23 C1CL_23 1.7550(13) . ?
Cl1_25 C1CL_25 1.7549(13) . ?
Cl2_25 C1CL_25 1.7549(13) . ?
C1CL_25 Cl3_25 1.7550(13) . ?
Cl1_26 C1CL_26 1.7550(13) . ?
Cl2_26 C1CL_26 1.7550(14) . ?
Cl3_26 C1CL_26 1.7550(13) . ?
Cl1_27 C1CL_27 1.7550(13) . ?
Cl2_27 C1CL_27 1.7549(13) . ?
Cl3_27 C1CL_27 1.7550(13) . ?
Cl1_28 C1CL_28 1.7550(13) . ?
Cl2_28 C1CL_28 1.7550(13) . ?
Cl3_28 C1CL_28 1.7550(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C87 C1TR S6H 115.0(12) . . ?
C2TY C1TY S2D 116.1(16) . . ?
O1TY C2TY C1TY 117.9(19) . . ?
C2TY O1TY C3TY 121(2) . . ?
O1TY C3TY C4TY 116.0(19) . . ?
O2TY C4TY C3TY 118.7(19) . . ?
C7D C6D S3D 139(3) . . ?
O10D C15D C16D 117.5(19) . . ?
O1KK C7D C6D 116.6(19) . . ?
C7D O1KK C2RE 136(3) . . ?
C18D C17D S8D 105.6(13) . . ?
O1EE C18D C17D 115.8(16) . . ?
C18D O1EE C1OP 120.2(18) . . ?
C80 C13H C12H 101(3) . . ?
O9H C9H C8H 109(2) . . ?
C9H O9H C10H 122.5(16) . . ?
O9H C10H C11H 116.5(16) . . ?
O10H C11H C10H 116.0(16) . . ?
C5D Se1D C28A 104.6(8) . . ?
C3H Se1H C27E 106(2) . . ?
C6H Se4 C68E 99.5(8) . . ?
C67B S8D C17D 112(2) . . ?
C1H S1H C18E 104.8(18) . . ?
C1TR S6H C6 109.7(12) . . ?
C8H S5H C27F 94.8(12) . . ?
C68F S7H C15H 105.3(19) . . ?
C41E S2H C4H 95.2(13) . . ?
C27B S6D C9D 108.8(15) . . ?
C49B S7D C13D 102(2) . . ?
C18F O4H H4H 109.5 . . ?
C12A C11A C15A 120.0 . . ?
N1C C11A C12A 121.5(12) . . ?
N1C C11A C15A 117.9(12) . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C20 C13A C12A 120.0 . . ?
C20 C13A H13A 120.0 . . ?
C13A C20 H20 120.0 . . ?
C13A C20 C14A 120.0 . . ?
C14A C20 H20 120.0 . . ?
C20 C14A C15A 120.0 . . ?
C14A C15A C11A 120.0 . . ?
N3A C15A C11A 120.0 . . ?
N3A C15A C14A 120.0 . . ?
C16A N3A C15A 120.0 . . ?
N3A C16A C17A 120.0 . . ?
N3A C16A C2C 105(2) . . ?
C17A C16A C2C 134(2) . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C14A C18A S10 122.1(8) . . ?
C17A C18A C14A 120.0 . . ?
C17A C18A S10 117.7(8) . . ?
C1B N9C H9C 109.2 . . ?
C10C N9C H9C 109.2 . . ?
C10C N9C C1B 142(2) . . ?
C52F C51F C56F 120.0 . . ?
C52F C51F N16G 128.4(9) . . ?
C56F C51F N16G 110.9(9) . . ?
C51F C52F H52F 120.0 . . ?
C51F C52F C53F 120.0 . . ?
C53F C52F H52F 120.0 . . ?
C52F C53F H53F 120.0 . . ?
C54F C53F C52F 120.0 . . ?
C54F C53F H53F 120.0 . . ?
C53F C54F H54F 120.0 . . ?
C55F C54F C53F 120.0 . . ?
C55F C54F H54F 120.0 . . ?
C56F C55F C54F 120.0 . . ?
C55F C56F C51F 120.0 . . ?
N17E C56F C51F 120.0 . . ?
N17E C56F C55F 120.0 . . ?
C56F N17E C57F 120.0 . . ?
N17E C57F C19G 122.3(12) . . ?
C58F C57F N17E 120.0 . . ?
C58F C57F C19G 117.5(12) . . ?
C57F C58F H58F 120.0 . . ?
C57F C58F C59F 120.0 . . ?
C59F C58F H58F 120.0 . . ?
C58F C59F C55F 120.0 . . ?
O6H C59F C55F 114.5(10) . . ?
O6H C59F C58F 125.5(10) . . ?
C28B N12C H12C 116.1 . . ?
C3 N12C H12C 116.1 . . ?
C3 N12C C28B 127.9(19) . . ?
C41B N14C H14C 117.2 . . ?
C16C N14C H14C 117.2 . . ?
C16C N14C C41B 125.6(15) . . ?
C1TU S9 C9F 88.7(15) . . ?
N2E C7E C1 116.8(15) . . ?
C8E C7E N2E 120.0 . . ?
C8E C7E C1 122.9(15) . . ?
C7E C8E H8E 120.0 . . ?
C7E C8E C9E 120.0 . . ?
C9E C8E H8E 120.0 . . ?
C8E C9E C5E 120.0 . . ?
O1H C9E C8E 121.7(12) . . ?
O1H C9E C5E 118.3(12) . . ?
C9E C5E C4E 120.0 . . ?
C6E C5E C9E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C5E C6E N2E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C1E C6E N2E 120.0 . . ?
C2E C1E C6E 120.0 . . ?
N1E C1E C6E 118.2(12) . . ?
N1E C1E C2E 121.1(12) . . ?
C1E C2E H2E 120.0 . . ?
C1E C2E C3E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C6D S3D C61A 77.9(18) . . ?
N6E C39E C40E 120.0 . . ?
N6E C39E C6G 116.6(16) . . ?
C40E C39E C6G 122.4(16) . . ?
C39E C40E H40E 120.0 . . ?
C41E C40E C39E 120.0 . . ?
C41E C40E H40E 120.0 . . ?
C40E C41E S2H 123.5(9) . . ?
C40E C41E C37E 120.0 . . ?
C37E C41E S2H 116.4(9) . . ?
C41E C37E C36E 120.0 . . ?
C38E C37E C41E 120.0 . . ?
C38E C37E C36E 120.0 . . ?
C37E C38E N6E 120.0 . . ?
C37E C38E C33E 120.0 . . ?
C33E C38E N6E 120.0 . . ?
C38E C33E C34E 120.0 . . ?
C38E C33E N4G 108.3(15) . . ?
C34E C33E N4G 130.2(15) . . ?
C33E C34E H34E 120.0 . . ?
C35E C34E C33E 120.0 . . ?
C35E C34E H34E 120.0 . . ?
C34E C35E H35E 120.0 . . ?
C34E C35E C36E 120.0 . . ?
C36E C35E H35E 120.0 . . ?
C37E C36E H36E 120.0 . . ?
C35E C36E C37E 120.0 . . ?
C35E C36E H36E 120.0 . . ?
C62A N7C H7C 121.2 . . ?
C8C N7C H7C 121.2 . . ?
C8C N7C C62A 117.7(11) . . ?
C2B C1B N9C 121.2(15) . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B N9C 117.4(16) . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
N11A C6B C1B 120.0 . . ?
N11A C6B C5B 120.0 . . ?
C6B N11A C7B 120.0 . . ?
N11A C7B C11C 114.2(18) . . ?
C8B C7B N11A 120.0 . . ?
C8B C7B C11C 124.8(18) . . ?
C7B C8B H8B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C5B C9B S5D 122.4(12) . . ?
C8B C9B C5B 120.0 . . ?
C8B C9B S5D 117.2(12) . . ?
C20A N2C H2C 116.9 . . ?
C2C N2C H2C 116.9 . . ?
C2C N2C C20A 126(3) . . ?
C37F N15E C41F 120.0 . . ?
N15E C37F C38F 120.0 . . ?
N15E C37F C16G 117.3(13) . . ?
C38F C37F C16G 121.7(13) . . ?
C37F C38F H38F 120.0 . . ?
C37F C38F C39F 120.0 . . ?
C39F C38F H38F 120.0 . . ?
C38F C39F H39F 120.0 . . ?
C40F C39F C38F 120.0 . . ?
C40F C39F H39F 120.0 . . ?
C39F C40F H40F 120.0 . . ?
C41F C40F C39F 120.0 . . ?
C41F C40F H40F 120.0 . . ?
N15E C41F C17G 119.2(12) . . ?
C40F C41F N15E 120.0 . . ?
C40F C41F C17G 119.9(12) . . ?
O16C C18C N16C 123(2) . . ?
O16C C18C C56B 116(2) . . ?
N16C C18C C56B 120(2) . . ?
O9G C11G N10G 140(2) . . ?
O9G C11G C73E 115(3) . . ?
C73E C11G N10G 105.3(17) . . ?
C37F C16G H16A 109.9 . . ?
C37F C16G H16B 109.9 . . ?
H16A C16G H16B 108.3 . . ?
N14G C16G C37F 109.0(16) . . ?
N14G C16G H16A 109.9 . . ?
N14G C16G H16B 109.9 . . ?
C51F N16G H16G 115.9 . . ?
C18G N16G C51F 128.2(13) . . ?
C18G N16G H16G 115.9 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A N1A 113.8(12) . . ?
C6A C1A N1A 126.1(13) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
N2A C6A C1A 120.0 . . ?
N2A C6A C5A 120.0 . . ?
C7A N2A C6A 120.0 . . ?
N2A C7A C1C 114.0(13) . . ?
C8A C7A N2A 120.0 . . ?
C8A C7A C1C 125.3(13) . . ?
C7A C8A H8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A C5A 120.0 . . ?
O1D C9A C5A 119.5(9) . . ?
O1D C9A C8A 120.1(9) . . ?
C19D O6D C76B 117.8(16) . . ?
C11A N1C H1C 114.7 . . ?
C1C N1C C11A 130.5(19) . . ?
C1C N1C H1C 114.7 . . ?
C7C N6C H6C 118.5 . . ?
C7C N6C C53A 123.0(14) . . ?
C53A N6C H6C 118.5 . . ?
O13C C14C N13C 120.9(18) . . ?
O13C C14C C33B 120.1(13) . . ?
N13C C14C C33B 118.9(18) . . ?
C52A O2D H2D 109.5 . . ?
O7G C8G C57E 109(3) . . ?
N7G C8G C57E 133(3) . . ?
N7G C8G O7G 118(4) . . ?
C8D S5D C9B 114(3) . . ?
C59E S3H C5H 119(2) . . ?
C50E O2H H2H 109.5 . . ?
N4A C26A C3C 109.2(12) . . ?
C27A C26A N4A 120.0 . . ?
C27A C26A C3C 129.6(11) . . ?
C26A C27A H27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A Se1D 115.3(4) . . ?
C24A C28A Se1D 124.4(5) . . ?
C24A C28A C27A 120.0 . . ?
C28A C24A C23A 120.0 . . ?
C25A C24A C28A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C24A C25A N4A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C20A C25A N4A 120.0 . . ?
C25A C20A N2C 109.0(14) . . ?
C21A C20A N2C 129.5(13) . . ?
C21A C20A C25A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
N13E C25F C14G 128.0(15) . . ?
C26F C25F N13E 120.0 . . ?
C26F C25F C14G 112.0(15) . . ?
C25F C26F H26F 120.0 . . ?
C25F C26F C27F 120.0 . . ?
C27F C26F H26F 120.0 . . ?
C26F C27F S5H 129.1(9) . . ?
C23F C27F S5H 110.8(9) . . ?
C23F C27F C26F 120.0 . . ?
C27F C23F C24F 120.0 . . ?
C27F C23F C22F 120.0 . . ?
C24F C23F C22F 120.0 . . ?
C23F C24F N13E 120.0 . . ?
C19F C24F N13E 120.0 . . ?
C19F C24F C23F 120.0 . . ?
C24F C19F N12G 114.7(13) . . ?
C20F C19F C24F 120.0 . . ?
C20F C19F N12G 123.9(13) . . ?
C19F C20F H20F 120.0 . . ?
C21F C20F C19F 120.0 . . ?
C21F C20F H20F 120.0 . . ?
C20F C21F H21F 120.0 . . ?
C20F C21F C22F 120.0 . . ?
C22F C21F H21F 120.0 . . ?
C23F C22F H22F 120.0 . . ?
C21F C22F C23F 120.0 . . ?
C21F C22F H22F 120.0 . . ?
N3E C16E C17E 120.0 . . ?
N3E C16E C2G 120.6(10) . . ?
C17E C16E C2G 119.1(10) . . ?
C16E C17E H17E 120.0 . . ?
C18E C17E C16E 120.0 . . ?
C18E C17E H17E 120.0 . . ?
C17E C18E S1H 121.8(7) . . ?
C17E C18E C14E 120.0 . . ?
C14E C18E S1H 118.1(7) . . ?
C18E C14E C13E 120.0 . . ?
C15E C14E C18E 120.0 . . ?
C15E C14E C13E 120.0 . . ?
C14E C15E N3E 120.0 . . ?
C14E C15E C10E 120.0 . . ?
C10E C15E N3E 120.0 . . ?
C15E C10E C11E 120.0 . . ?
C15E C10E N1G 107.6(10) . . ?
C11E C10E N1G 131.6(10) . . ?
C10E C11E H11E 120.0 . . ?
C12E C11E C10E 120.0 . . ?
C12E C11E H11E 120.0 . . ?
C11E C12E H12E 120.0 . . ?
C13E C12E C11E 120.0 . . ?
C13E C12E H12E 120.0 . . ?
C14E C13E H13E 120.0 . . ?
C12E C13E C14E 120.0 . . ?
C12E C13E H13E 120.0 . . ?
C58B O5D H5D 109.5 . . ?
C60F N17G H17G 115.7 . . ?
C60F N17G C19G 128.6(16) . . ?
C19G N17G H17G 115.7 . . ?
C10F N11G H11G 117.2 . . ?
C10F N11G C12G 126(2) . . ?
C12G N11G H11G 117.2 . . ?
C77B O4A C78B 107.5(18) . . ?
H10A C10G H10B 107.8 . . ?
N9G C10G H10A 109.1 . . ?
N9G C10G H10B 109.1 . . ?
N9G C10G C69E 112.5(12) . . ?
C69E C10G H10A 109.1 . . ?
C69E C10G H10B 109.1 . . ?
C10G N9G H9G 118.7 . . ?
C9G N9G C10G 122.5(11) . . ?
C9G N9G H9G 118.7 . . ?
N14E C34F C35F 120.0 . . ?
N14E C34F C15G 114.9(14) . . ?
C35F C34F C15G 124.8(14) . . ?
C34F C35F H35F 120.0 . . ?
C34F C35F C36F 120.0 . . ?
C36F C35F H35F 120.0 . . ?
C35F C36F C32F 120.0 . . ?
C35F C36F O5H 116.0(10) . . ?
C32F C36F O5H 123.2(10) . . ?
C36F C32F C31F 120.0 . . ?
C33F C32F C36F 120.0 . . ?
C33F C32F C31F 120.0 . . ?
C32F C33F N14E 120.0 . . ?
C32F C33F C28F 120.0 . . ?
C28F C33F N14E 120.0 . . ?
C29F C28F C33F 120.0 . . ?
N13G C28F C33F 119.3(13) . . ?
N13G C28F C29F 120.2(13) . . ?
C28F C29F H29F 120.0 . . ?
C30F C29F C28F 120.0 . . ?
C30F C29F H29F 120.0 . . ?
C29F C30F H30F 120.0 . . ?
C29F C30F C31F 120.0 . . ?
C31F C30F H30F 120.0 . . ?
C32F C31F H31F 120.0 . . ?
C30F C31F C32F 120.0 . . ?
C30F C31F H31F 120.0 . . ?
O14G C17G C41F 124(2) . . ?
O14G C17G N15G 124(3) . . ?
N15G C17G C41F 110.0(17) . . ?
O12G C14G C25F 118(3) . . ?
O12G C14G N13G 146(4) . . ?
N13G C14G C25F 96(3) . . ?
C19C N17C H17C 114.6 . . ?
C68B N17C H17C 114.6 . . ?
C68B N17C C19C 131(2) . . ?
C34A N4C H4C 115.7 . . ?
C5C N4C H4C 115.7 . . ?
C5C N4C C34A 128.7(16) . . ?
C59F O6H H6H 109.5 . . ?
C9E O1H H1H 109.5 . . ?
O6C C7C N6C 135.3(14) . . ?
O6C C7C C50A 115.3(16) . . ?
N6C C7C C50A 109.2(12) . . ?
C14C N13C H13C 118.4 . . ?
C14C N13C C15C 123.3(15) . . ?
C15C N13C H13C 118.4 . . ?
C12C N11C H11C 123.1 . . ?
C12C N11C C19B 113.7(19) . . ?
C19B N11C H11C 123.1 . . ?
C4C N3C H3C 117.5 . . ?
C3C N3C H3C 117.5 . . ?
C3C N3C C4C 125(2) . . ?
C4G N3G H3G 118.5 . . ?
C4G N3G C3G 123.0(18) . . ?
C3G N3G H3G 118.5 . . ?
C16G N14G H14G 118.5 . . ?
C15G N14G C16G 123.1(16) . . ?
C15G N14G H14G 118.5 . . ?
O1A N1A C1A 126(3) . . ?
O1A N1A O2A 123(3) . . ?
O2A N1A C1A 110(2) . . ?
O2G C2G C16E 121.4(14) . . ?
O2G C2G N2G 127.4(15) . . ?
N2G C2G C16E 109.9(12) . . ?
N14C C41B C42B 126.2(10) . . ?
N14C C41B C46B 112.6(10) . . ?
C42B C41B C46B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C43B C44B C45B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C45B C46B C41B 120.0 . . ?
N16A C46B C41B 120.0 . . ?
N16A C46B C45B 120.0 . . ?
C47B N16A C46B 120.0 . . ?
N16A C47B C17C 114.2(11) . . ?
C48B C47B N16A 120.0 . . ?
C48B C47B C17C 125.7(11) . . ?
C47B C48B H48B 120.0 . . ?
C47B C48B C49B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C45B C49B S7D 118.6(7) . . ?
C48B C49B S7D 121.3(7) . . ?
C48B C49B C45B 120.0 . . ?
C14C C33B N14A 118.1(11) . . ?
C14C C33B C34B 121.6(11) . . ?
C34B C33B N14A 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C0CS C35B C34B 120.0 . . ?
O4D C35B C34B 125.0(14) . . ?
O4D C35B C0CS 114.9(14) . . ?
C35B C0CS C32B 120.0 . . ?
C35B C0CS C31B 120.0 . . ?
C32B C0CS C31B 120.0 . . ?
C0CS C32B N14A 120.0 . . ?
C28B C32B N14A 120.0 . . ?
C28B C32B C0CS 120.0 . . ?
C32B C28B N12C 108.3(9) . . ?
C32B C28B C29B 120.0 . . ?
C29B C28B N12C 130.7(10) . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C0CS C31B H31B 120.0 . . ?
C30B C31B C0CS 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C8G C57E N8E 110.2(15) . . ?
C8G C57E C58E 129.8(15) . . ?
C58E C57E N8E 120.0 . . ?
C57E C58E H58E 120.0 . . ?
C59E C58E C57E 120.0 . . ?
C59E C58E H58E 120.0 . . ?
C58E C59E S3H 113.4(8) . . ?
C55E C59E S3H 126.2(8) . . ?
C55E C59E C58E 120.0 . . ?
C59E C55E C56E 120.0 . . ?
C59E C55E C54E 120.0 . . ?
C56E C55E C54E 120.0 . . ?
C55E C56E N8E 120.0 . . ?
C51E C56E N8E 120.0 . . ?
C51E C56E C55E 120.0 . . ?
C56E C51E N6G 112.4(9) . . ?
C52E C51E C56E 120.0 . . ?
C52E C51E N6G 126.9(9) . . ?
C51E C52E H52E 120.0 . . ?
C51E C52E C53E 120.0 . . ?
C53E C52E H52E 120.0 . . ?
C52E C53E H53E 120.0 . . ?
C54E C53E C52E 120.0 . . ?
C54E C53E H53E 120.0 . . ?
C55E C54E H54E 120.0 . . ?
C53E C54E C55E 120.0 . . ?
C53E C54E H54E 120.0 . . ?
N17C C19C C65B 112(2) . . ?
O17C C19C N17C 126(3) . . ?
O17C C19C C65B 122(2) . . ?
N12E C16F C17F 120.0 . . ?
N12E C16F C13G 110.7(14) . . ?
C17F C16F C13G 128.9(14) . . ?
C16F C17F H17F 120.0 . . ?
C18F C17F C16F 120.0 . . ?
C18F C17F H17F 120.0 . . ?
O4H C18F C17F 108.9(12) . . ?
O4H C18F C14F 131.1(12) . . ?
C17F C18F C14F 120.0 . . ?
C18F C14F C13F 120.0 . . ?
C15F C14F C18F 120.0 . . ?
C15F C14F C13F 120.0 . . ?
C14F C15F N12E 120.0 . . ?
C14F C15F C10F 120.0 . . ?
C10F C15F N12E 120.0 . . ?
N11G C10F C15F 111.3(14) . . ?
N11G C10F C11F 128.0(14) . . ?
C11F C10F C15F 120.0 . . ?
C10F C11F H11F 120.0 . . ?
C10F C11F C12F 120.0 . . ?
C12F C11F H11F 120.0 . . ?
C11F C12F H12F 120.0 . . ?
C13F C12F C11F 120.0 . . ?
C13F C12F H12F 120.0 . . ?
C14F C13F H13F 120.0 . . ?
C12F C13F C14F 120.0 . . ?
C12F C13F H13F 120.0 . . ?
N4E C25E C3G 128.2(19) . . ?
C26E C25E N4E 120.0 . . ?
C26E C25E C3G 111(2) . . ?
C25E C26E H26E 120.0 . . ?
C25E C26E C27E 120.0 . . ?
C27E C26E H26E 120.0 . . ?
C26E C27E Se1H 124.5(8) . . ?
C23E C27E Se1H 115.0(8) . . ?
C23E C27E C26E 120.0 . . ?
C27E C23E C24E 120.0 . . ?
C27E C23E C22E 120.0 . . ?
C24E C23E C22E 120.0 . . ?
C23E C24E N4E 120.0 . . ?
C19E C24E N4E 120.0 . . ?
C19E C24E C23E 120.0 . . ?
C24E C19E C20E 120.0 . . ?
C24E C19E N2G 113.3(11) . . ?
C20E C19E N2G 126.5(11) . . ?
C19E C20E H20E 120.0 . . ?
C21E C20E C19E 120.0 . . ?
C21E C20E H20E 120.0 . . ?
C20E C21E H21E 120.0 . . ?
C22E C21E C20E 120.0 . . ?
C22E C21E H21E 120.0 . . ?
C23E C22E H22E 120.0 . . ?
C21E C22E C23E 120.0 . . ?
C21E C22E H22E 120.0 . . ?
C78F O4E C79F 126.5(18) . . ?
C45A C44A C49A 120.0 . . ?
C45A C44A N5C 127.7(10) . . ?
C49A C44A N5C 111.8(10) . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C48A C49A C44A 120.0 . . ?
C48A C49A N7A 120.0 . . ?
N7A C49A C44A 120.0 . . ?
C49A N7A C50A 120.0 . . ?
N7A C50A C7C 116.8(11) . . ?
C51A C50A C7C 122.8(11) . . ?
C51A C50A N7A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
O2D C52A C48A 117.8(9) . . ?
O2D C52A C51A 122.0(9) . . ?
C51A C52A C48A 120.0 . . ?
C63A C62A N7C 131.0(10) . . ?
C63A C62A C67A 120.0 . . ?
C67A C62A N7C 108.0(10) . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C66A C67A C62A 120.0 . . ?
N9A C67A C62A 120.0 . . ?
N9A C67A C66A 120.0 . . ?
C67A N9A C68A 120.0 . . ?
N9A C68A C81 113.2(11) . . ?
C69A C68A N9A 120.0 . . ?
C69A C68A C81 126.3(11) . . ?
C68A C69A H69A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C66A C70A Se2 115.8(7) . . ?
C69A C70A Se2 124.2(7) . . ?
C69A C70A C66A 120.0 . . ?
O4G C5G N4G 128(3) . . ?
O4G C5G C32E 121(3) . . ?
N4G C5G C32E 109(2) . . ?
N8A C59A C8C 115.0(13) . . ?
C60A C59A N8A 120.0 . . ?
C60A C59A C8C 124.5(13) . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C60A C61A S3D 136.0(10) . . ?
C60A C61A C57A 120.0 . . ?
C57A C61A S3D 103.8(10) . . ?
C61A C57A C58A 120.0 . . ?
C61A C57A C56A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C57A C58A N8A 120.0 . . ?
C53A C58A N8A 120.0 . . ?
C53A C58A C57A 120.0 . . ?
C58A C53A N6C 111.4(11) . . ?
C58A C53A C54A 120.0 . . ?
C54A C53A N6C 128.4(11) . . ?
C53A C54A H54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
N19A C74B C75B 120.0 . . ?
N19A C74B C77B 110.2(9) . . ?
C75B C74B C77B 128.2(10) . . ?
C74B C75B H75B 120.0 . . ?
C76B C75B C74B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
O6D C76B C75B 120.3(10) . . ?
O6D C76B C72B 119.7(10) . . ?
C72B C76B C75B 120.0 . . ?
C76B C72B C73B 120.0 . . ?
C76B C72B C71B 120.0 . . ?
C73B C72B C71B 120.0 . . ?
C72B C73B N19A 120.0 . . ?
C68B C73B N19A 120.0 . . ?
C68B C73B C72B 120.0 . . ?
N17C C68B C73B 112.8(11) . . ?
N17C C68B C69B 125.2(11) . . ?
C73B C68B C69B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C68B C69B C70B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C71B C70B C69B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C70B C71B C72B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C18C N16C H16C 115.5 . . ?
C18C N16C C59B 129(2) . . ?
C59B N16C H16C 115.5 . . ?
C9A O1D H1D 109.5 . . ?
C35B O4D C83 121(3) . . ?
C77F O7H C17H 120.0(16) . . ?
O4A C77B O3A 137.3(14) . . ?
O4A C77B C74B 116.9(14) . . ?
O3A C77B C74B 103.8(12) . . ?
N16G C18G C48F 118.4(15) . . ?
O15G C18G N16G 120.7(13) . . ?
O15G C18G C48F 120.0(15) . . ?
N3C C4C H4CA 109.7 . . ?
N3C C4C H4CB 109.7 . . ?
H4CA C4C H4CB 108.2 . . ?
C29A C4C N3C 110.0(18) . . ?
C29A C4C H4CA 109.7 . . ?
C29A C4C H4CB 109.7 . . ?
C10D O8D C11D 92(2) . . ?
N5A C33A C32A 120.0 . . ?
N5A C33A C5C 115.7(12) . . ?
C32A C33A C5C 124.2(12) . . ?
C33A N5A C29A 120.0 . . ?
N5A C29A C4C 119.5(12) . . ?
C30A C29A C4C 120.5(12) . . ?
C30A C29A N5A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C35A C34A N4C 124.1(13) . . ?
C35A C34A C40A 120.0 . . ?
C40A C34A N4C 115.3(13) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A C40A 120.0 . . ?
C38A C40A C34A 120.0 . . ?
N6A C40A C34A 120.0 . . ?
N6A C40A C38A 120.0 . . ?
C40A N6A C41A 120.0 . . ?
N6A C41A C6C 112.9(15) . . ?
C42A C41A N6A 120.0 . . ?
C42A C41A C6C 127.0(15) . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C38A C43A S2D 124.8(10) . . ?
C42A C43A C38A 120.0 . . ?
C42A C43A S2D 114.2(10) . . ?
C17C N15C H15C 116.9 . . ?
C17C N15C C50B 126.1(13) . . ?
C50B N15C H15C 116.9 . . ?
O11C C12C N11C 137(3) . . ?
O11C C12C C16B 116(3) . . ?
N11C C12C C16B 105(2) . . ?
O3C C3C C26A 114.1(18) . . ?
N3C C3C O3C 124(2) . . ?
N3C C3C C26A 122(2) . . ?
O15C C17C C47B 119.4(16) . . ?
O15C C17C N15C 124.5(16) . . ?
N15C C17C C47B 111.8(12) . . ?
C12H O5H C36F 122.5(19) . . ?
C7E C1 N1G 108(2) . . ?
O1G C1 C7E 120(2) . . ?
O1G C1 N1G 131(2) . . ?
N13A C25B C26B 120.0 . . ?
N13A C25B C3 112.9(12) . . ?
C26B C25B C3 127.1(12) . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B S6D 116.3(9) . . ?
C23B C27B S6D 123.6(9) . . ?
C23B C27B C26B 120.0 . . ?
C27B C23B C22B 120.0 . . ?
C24B C23B C27B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C23B C24B N13A 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C19B C24B N13A 120.0 . . ?
C24B C19B N11C 108.4(11) . . ?
C24B C19B C20B 120.0 . . ?
C20B C19B N11C 131.3(11) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C43E C42E C47E 120.0 . . ?
C43E C42E N5G 127.9(12) . . ?
C47E C42E N5G 111.8(12) . . ?
C42E C43E H43E 120.0 . . ?
C44E C43E C42E 120.0 . . ?
C44E C43E H43E 120.0 . . ?
C43E C44E H44E 120.0 . . ?
C45E C44E C43E 120.0 . . ?
C45E C44E H44E 120.0 . . ?
C44E C45E C46E 120.0 . . ?
C47E C46E C45E 120.0 . . ?
C46E C47E C42E 120.0 . . ?
C46E C47E N7E 120.0 . . ?
N7E C47E C42E 120.0 . . ?
C48E N7E C47E 120.0 . . ?
N7E C48E C7G 110.6(6) . . ?
C49E C48E N7E 120.0 . . ?
C49E C48E C7G 129.4(6) . . ?
C48E C49E H49E 120.0 . . ?
C48E C49E C50E 120.0 . . ?
C50E C49E H49E 120.0 . . ?
C46E C50E O2H 120.5(9) . . ?
C49E C50E O2H 119.1(9) . . ?
C49E C50E C46E 120.0 . . ?
C60B C59B N16C 127.9(11) . . ?
C60B C59B C64B 120.0 . . ?
C64B C59B N16C 111.4(11) . . ?
C59B C60B H60B 120.0 . . ?
C59B C60B C61B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C62B C61B C60B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C62B C63B C64B 120.0 . . ?
C63B C64B C59B 120.0 . . ?
C63B C64B N18A 120.0 . . ?
N18A C64B C59B 120.0 . . ?
C65B N18A C64B 120.0 . . ?
N18A C65B C19C 115.7(14) . . ?
C66B C65B C19C 124.3(14) . . ?
C66B C65B N18A 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C67B C66B C65B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C63B C67B S8D 120.3(7) . . ?
C66B C67B S8D 119.7(7) . . ?
C66B C67B C63B 120.0 . . ?
N9G C9G C66E 110.7(8) . . ?
O8G C9G N9G 124.4(12) . . ?
O8G C9G C66E 124.9(10) . . ?
C42E N5G H5G 117.6 . . ?
C6G N5G C42E 124.8(16) . . ?
C6G N5G H5G 117.6 . . ?
C20G N18G H18G 122.8 . . ?
C20G N18G C69F 114.5(14) . . ?
C69F N18G H18G 122.8 . . ?
O10G C12G N11G 110(3) . . ?
O10G C12G C7F 132(3) . . ?
C7F C12G N11G 118(3) . . ?
C19F N12G H12G 112.9 . . ?
C13G N12G C19F 134.1(17) . . ?
C13G N12G H12G 112.9 . . ?
N3G C4G H4GA 108.5 . . ?
N3G C4G H4GB 108.5 . . ?
N3G C4G C28E 115(2) . . ?
H4GA C4G H4GB 107.5 . . ?
C28E C4G H4GA 108.5 . . ?
C28E C4G H4GB 108.5 . . ?
C61F C60F N17G 122.6(10) . . ?
C61F C60F C65F 120.0 . . ?
C65F C60F N17G 116.5(11) . . ?
C60F C61F H61F 120.0 . . ?
C60F C61F C62F 120.0 . . ?
C62F C61F H61F 120.0 . . ?
C61F C62F H62F 120.0 . . ?
C63F C62F C61F 120.0 . . ?
C63F C62F H62F 120.0 . . ?
C62F C63F H63F 120.0 . . ?
C62F C63F C64F 120.0 . . ?
C64F C63F H63F 120.0 . . ?
C63F C64F C65F 120.0 . . ?
C64F C65F C60F 120.0 . . ?
N18E C65F C60F 120.0 . . ?
N18E C65F C64F 120.0 . . ?
C66F N18E C65F 120.0 . . ?
N18E C66F C67F 120.0 . . ?
N18E C66F C20G 112.6(10) . . ?
C67F C66F C20G 125.8(10) . . ?
C66F C67F H67F 120.0 . . ?
C68F C67F C66F 120.0 . . ?
C68F C67F H67F 120.0 . . ?
C64F C68F S7H 122.9(7) . . ?
C67F C68F S7H 117.0(7) . . ?
C67F C68F C64F 120.0 . . ?
O5H C12H C13H 118(3) . . ?
C39B C38B H38B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B N15A 120.0 . . ?
C39B C40B C16C 123.9(13) . . ?
N15A C40B C16C 116.1(13) . . ?
C40B N15A C36B 120.0 . . ?
N15A C36B C15C 114.2(12) . . ?
C37B C36B N15A 120.0 . . ?
C37B C36B C15C 125.2(12) . . ?
C38B C37B H37B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
O3G C3G N3G 116(2) . . ?
O3G C3G C25E 139(3) . . ?
C25E C3G N3G 103(2) . . ?
C10E N1G H1G 121.9 . . ?
C1 N1G C10E 116.2(19) . . ?
C1 N1G H1G 121.9 . . ?
N14C C16C C40B 114.4(17) . . ?
O14C C16C N14C 128.2(14) . . ?
O14C C16C C40B 116.9(16) . . ?
O3E C78F O4E 114.3(19) . . ?
O3E C78F C75F 125(2) . . ?
O4E C78F C75F 120(2) . . ?
O7H C17H C18H 100.8(16) . . ?
C51E N6G H6G 114.9 . . ?
C7G N6G C51E 130.3(13) . . ?
C7G N6G H6G 114.9 . . ?
C17H C18H C20H 116(2) . . ?
C19H C18H C17H 104.1(18) . . ?
C19H C18H C20H 110(2) . . ?
C18B O3D H3D 109.5 . . ?
C17G N15G H15G 116.5 . . ?
C17G N15G C42F 127.0(16) . . ?
C42F N15G H15G 116.5 . . ?
C33E N4G H4G 121.7 . . ?
C5G N4G C33E 117(2) . . ?
C5G N4G H4G 121.7 . . ?
N1C C1C C7A 118(2) . . ?
O1C C1C C7A 116.5(19) . . ?
O1C C1C N1C 125.3(14) . . ?
C28F N13G C14G 124(3) . . ?
C28F N13G H13G 117.9 . . ?
C14G N13G H13G 117.9 . . ?
O7D C3D C4D 114.6(17) . . ?
C29E C28E C4G 128.4(19) . . ?
C29E C28E N5E 120.0 . . ?
N5E C28E C4G 111.6(19) . . ?
C28E C29E H29E 120.0 . . ?
C30E C29E C28E 120.0 . . ?
C30E C29E H29E 120.0 . . ?
C29E C30E H30E 120.0 . . ?
C29E C30E C31E 120.0 . . ?
C31E C30E H30E 120.0 . . ?
C30E C31E H31E 120.0 . . ?
C32E C31E C30E 120.0 . . ?
C32E C31E H31E 120.0 . . ?
C31E C32E C5G 117(2) . . ?
N5E C32E C5G 123(2) . . ?
N5E C32E C31E 120.0 . . ?
C32E N5E C28E 120.0 . . ?
N7C C8C C59A 112.0(14) . . ?
O7C C8C N7C 128.8(14) . . ?
O7C C8C C59A 119.2(17) . . ?
O10C C11C C7B 111(2) . . ?
N10C C11C O10C 129(2) . . ?
O2E N1E C1E 126(2) . . ?
O2E N1E O1E 123(2) . . ?
O1E N1E C1E 111(2) . . ?
O13G C15G C34F 124(2) . . ?
O13G C15G N14G 117.8(14) . . ?
C34F C15G N14G 118(2) . . ?
O6G C7G C48E 117.7(6) . . ?
O6G C7G N6G 119.4(7) . . ?
N6G C7G C48E 122.8(8) . . ?
C11C N10C H10C 114.9 . . ?
C11C N10C C10B 130(2) . . ?
C10B N10C H10C 114.9 . . ?
C75A C74A H74A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C74A C75A N10A 120.0 . . ?
C74A C75A C10C 133.8(15) . . ?
N10A C75A C10C 106.2(15) . . ?
C71A N10A C75A 120.0 . . ?
N10A C71A C72A 120.0 . . ?
N10A C71A C82 117.4(17) . . ?
C72A C71A C82 122.6(17) . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
O6D C19D C20D 118(2) . . ?
N12C C3 C25B 117(2) . . ?
O12C C3 N12C 118(3) . . ?
O12C C3 C25B 124.2(16) . . ?
C10D C9D S6D 114.9(19) . . ?
C11B C10B N10C 127.1(10) . . ?
C11B C10B C15B 120.0 . . ?
C15B C10B N10C 112.9(10) . . ?
C10B C11B H11B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C14B C15B C10B 120.0 . . ?
N12A C15B C10B 120.0 . . ?
N12A C15B C14B 120.0 . . ?
C15B N12A C16B 120.0 . . ?
N12A C16B C12C 121.9(15) . . ?
N12A C16B C17B 120.0 . . ?
C17B C16B C12C 117.3(15) . . ?
C16B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C14B C18B O3D 110.1(10) . . ?
C17B C18B O3D 129.9(10) . . ?
C17B C18B C14B 120.0 . . ?
C19D C20D C22D 112(2) . . ?
C19D C20D C21D 104(2) . . ?
C21D C20D C22D 112(3) . . ?
O17G C20G N18G 134.8(14) . . ?
O17G C20G C66F 116.7(14) . . ?
N18G C20G C66F 108.1(13) . . ?
N8G C66E C9G 117.7(6) . . ?
C67E C66E C9G 121.9(5) . . ?
C67E C66E N8G 120.0 . . ?
C66E C67E H67E 120.0 . . ?
C66E C67E C68E 120.0 . . ?
C68E C67E H67E 120.0 . . ?
C67E C68E Se4 113.3(6) . . ?
C67E C68E C64E 120.0 . . ?
C64E C68E Se4 126.2(6) . . ?
C68E C64E C63E 120.0 . . ?
C65E C64E C68E 120.0 . . ?
C65E C64E C63E 120.0 . . ?
C64E C65E N8G 120.0 . . ?
C60E C65E N8G 120.0 . . ?
C60E C65E C64E 120.0 . . ?
C65E C60E C61E 120.0 . . ?
N7G C60E C65E 121.1(14) . . ?
N7G C60E C61E 118.8(14) . . ?
C60E C61E H61E 120.0 . . ?
C60E C61E C62E 120.0 . . ?
C62E C61E H61E 120.0 . . ?
C61E C62E H62E 120.0 . . ?
C63E C62E C61E 120.0 . . ?
C63E C62E H62E 120.0 . . ?
C64E C63E H63E 120.0 . . ?
C62E C63E C64E 120.0 . . ?
C62E C63E H63E 120.0 . . ?
C12G C7F N11E 116.3(19) . . ?
C12G C7F C8F 123.4(19) . . ?
N11E C7F C8F 120.0 . . ?
C9F C8F C7F 120.0 . . ?
C8F C9F S9 120.5(10) . . ?
C8F C9F C5F 120.0 . . ?
C5F C9F S9 119.4(10) . . ?
C9F C5F C4F 120.0 . . ?
C6F C5F C9F 120.0 . . ?
C6F C5F C4F 120.0 . . ?
C5F C6F N11E 120.0 . . ?
C1F C6F N11E 120.0 . . ?
C1F C6F C5F 120.0 . . ?
C6F C1F C2F 120.0 . . ?
C6F C1F N10G 114.6(12) . . ?
C2F C1F N10G 125.1(12) . . ?
C1F C2F H2F 120.0 . . ?
C3F C2F C1F 120.0 . . ?
C3F C2F H2F 120.0 . . ?
C2F C3F H3F 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C4F C3F H3F 120.0 . . ?
C5F C4F H4F 120.0 . . ?
C3F C4F C5F 120.0 . . ?
C3F C4F H4F 120.0 . . ?
C11G N10G H10G 120.2 . . ?
C1F N10G C11G 119.6(16) . . ?
C1F N10G H10G 120.2 . . ?
N2C C2C C16A 125(4) . . ?
N2C C2C O2C 125(4) . . ?
O2C C2C C16A 109(3) . . ?
C2G N2G C19E 132.7(13) . . ?
C2G N2G H2G 113.6 . . ?
C19E N2G H2G 113.6 . . ?
C8G N7G H7G 107.4 . . ?
C60E N7G C8G 145(3) . . ?
C60E N7G H7G 107.4 . . ?
C14D C13D S7D 117.3(16) . . ?
N4C C5C C33A 113.6(17) . . ?
O4C C5C N4C 126.7(16) . . ?
O4C C5C C33A 118.5(18) . . ?
N13C C15C C36B 116.2(13) . . ?
N13C C15C H15A 108.2 . . ?
N13C C15C H15B 108.2 . . ?
C36B C15C H15A 108.2 . . ?
C36B C15C H15B 108.2 . . ?
H15A C15C H15B 107.4 . . ?
C14D O10D C15D 125(2) . . ?
O9D C12D C11D 121(3) . . ?
C43F C42F N15G 126.1(9) . . ?
C43F C42F C47F 120.0 . . ?
C47F C42F N15G 113.4(9) . . ?
C42F C43F H43F 120.0 . . ?
C44F C43F C42F 120.0 . . ?
C44F C43F H43F 120.0 . . ?
C43F C44F H44F 120.0 . . ?
C43F C44F C45F 120.0 . . ?
C45F C44F H44F 120.0 . . ?
C44F C45F H45F 120.0 . . ?
C44F C45F C46F 120.0 . . ?
C46F C45F H45F 120.0 . . ?
C47F C46F C45F 120.0 . . ?
C46F C47F C42F 120.0 . . ?
N16E C47F C42F 120.0 . . ?
N16E C47F C46F 120.0 . . ?
C47F N16E C48F 120.0 . . ?
N16E C48F C18G 114.6(11) . . ?
C49F C48F C18G 125.0(11) . . ?
C49F C48F N16E 120.0 . . ?
C48F C49F H49F 120.0 . . ?
C48F C49F C6 120.0 . . ?
C6 C49F H49F 120.0 . . ?
C46F C6 S6H 121.4(6) . . ?
C49F C6 S6H 116.2(6) . . ?
C49F C6 C46F 120.0 . . ?
O8D C10D C9D 102(2) . . ?
C16H C15H S7H 116.1(15) . . ?
C3EE O9D C12D 123.1(19) . . ?
O10D C14D C13D 117.8(19) . . ?
C51B C50B N15C 122.7(10) . . ?
C51B C50B C55B 120.0 . . ?
C55B C50B N15C 117.2(10) . . ?
C50B C51B H51B 120.0 . . ?
C52B C51B C50B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C51B C52B C53B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C54B C55B C50B 120.0 . . ?
N17A C55B C50B 120.0 . . ?
N17A C55B C54B 120.0 . . ?
C55B N17A C56B 120.0 . . ?
N17A C56B C18C 108.5(13) . . ?
N17A C56B C57B 120.0 . . ?
C57B C56B C18C 131.5(13) . . ?
C56B C57B H57B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
O5D C58B C54B 121.9(9) . . ?
O5D C58B C57B 118.1(9) . . ?
C57B C58B C54B 120.0 . . ?
C70F C69F N18G 135.5(9) . . ?
C70F C69F C74F 120.0 . . ?
C74F C69F N18G 104.0(9) . . ?
C69F C70F H70F 120.0 . . ?
C69F C70F C71F 120.0 . . ?
C71F C70F H70F 120.0 . . ?
C70F C71F H71F 120.0 . . ?
C70F C71F C72F 120.0 . . ?
C72F C71F H71F 120.0 . . ?
C71F C72F H72F 120.0 . . ?
C73F C72F C71F 120.0 . . ?
C73F C72F H72F 120.0 . . ?
C74F C73F C72F 120.0 . . ?
C73F C74F C69F 120.0 . . ?
N19E C74F C69F 120.0 . . ?
N19E C74F C73F 120.0 . . ?
C74F N19E C75F 120.0 . . ?
N19E C75F C78F 114.6(13) . . ?
C76F C75F C78F 125.2(13) . . ?
C76F C75F N19E 120.0 . . ?
C75F C76F H76F 120.0 . . ?
C75F C76F C77F 120.0 . . ?
C77F C76F H76F 120.0 . . ?
O7H C77F C73F 123.3(10) . . ?
O7H C77F C76F 115.6(10) . . ?
C76F C77F C73F 120.0 . . ?
N17G C19G C57F 105.6(16) . . ?
O16G C19G C57F 124(2) . . ?
O16G C19G N17G 130.0(15) . . ?
O8D C11D C12D 108(2) . . ?
C70E C69E C10G 124.4(13) . . ?
C70E C69E N10E 120.0 . . ?
N10E C69E C10G 115.6(13) . . ?
C69E C70E H70E 120.0 . . ?
C69E C70E C71E 120.0 . . ?
C71E C70E H70E 120.0 . . ?
C70E C71E H71E 120.0 . . ?
C72E C71E C70E 120.0 . . ?
C72E C71E H71E 120.0 . . ?
C71E C72E H72E 120.0 . . ?
C71E C72E C73E 120.0 . . ?
C73E C72E H72E 120.0 . . ?
C72E C73E C11G 116.0(17) . . ?
N10E C73E C11G 123.9(17) . . ?
N10E C73E C72E 120.0 . . ?
C73E N10E C69E 120.0 . . ?
C3D O7D C2D 123(2) . . ?
C1TY S2D C43A 112(2) . . ?
N9C C10C O9C 104.2(16) . . ?
N9C C10C C75A 136(2) . . ?
O9C C10C C75A 118.9(19) . . ?
N5G C6G C39E 111.9(14) . . ?
O5G C6G C39E 129(3) . . ?
O5G C6G N5G 117(2) . . ?
C2D C1D S10 116.0(16) . . ?
O11G C13G C16F 119.4(18) . . ?
O11G C13G N12G 121.1(17) . . ?
N12G C13G C16F 117.0(14) . . ?
C4GG C1H S1H 106(3) . . ?
O5C C6C C41A 114(2) . . ?
N5C C6C O5C 126(2) . . ?
N5C C6C C41A 119(2) . . ?
C44A N5C H5C 116.6 . . ?
C6C N5C C44A 127(2) . . ?
C6C N5C H5C 116.6 . . ?
O1Z C4D C3D 114.2(18) . . ?
C15H C16H O11H 112.6(16) . . ?
C88 C5H S3H 115.4(17) . . ?
C9H C8H S5H 101.7(14) . . ?
O1YY C16D C15D 117.6(19) . . ?
O7D C2D C1D 113.7(17) . . ?
C81 N20 H20A 118.4 . . ?
C81 N20 C82 123(2) . . ?
C82 N20 H20A 118.4 . . ?
O21 C81 C68A 114.6(17) . . ?
O21 C81 N20 123.9(17) . . ?
N20 C81 C68A 121.3(18) . . ?
C71A C82 H82A 109.1 . . ?
C71A C82 H82B 109.1 . . ?
N20 C82 C71A 112(2) . . ?
N20 C82 H82A 109.1 . . ?
N20 C82 H82B 109.1 . . ?
H82A C82 H82B 107.8 . . ?
C83 C84 C91 101(3) . . ?
C90 C84 C83 106(3) . . ?
C90 C84 C91 112.4(16) . . ?
O4D C83 C84 107(3) . . ?
O22 C4GG C1H 116.4(17) . . ?
O22 C5GG C6GG 120.6(19) . . ?
O3GG C6GG C5GG 119.8(19) . . ?
C6GG O3GG C85 125(2) . . ?
C5GG O22 C4GG 125(2) . . ?
O1EE C1OP C86 118.2(18) . . ?
O9D C3EE Cl7 150(3) . 1_556 ?
O1KK C2RE C4RT 117.1(19) . . ?
O2EE C4RT C2RE 117.2(19) . . ?
C5YU O2EE C4RT 123(2) . . ?
C1D S10 C18A 86.8(19) . . ?
O44 C87 C1TR 114.5(14) . . ?
C87 O44 C92 114.9(16) . . ?
Cl2_1 C1CL_1 Cl3_1 110.55(12) . . ?
Cl2_1 C1CL_1 Cl1_1 110.55(12) . . ?
Cl1_1 C1CL_1 Cl3_1 110.56(12) . . ?
Cl3_2 C1CL_2 Cl2_2 110.55(12) . . ?
Cl3_2 C1CL_2 Cl1_2 110.55(12) . . ?
Cl1_2 C1CL_2 Cl2_2 110.56(12) . . ?
Cl2_3 C1CL_3 Cl1_3 110.56(12) . . ?
Cl3_3 C1CL_3 Cl2_3 110.56(12) . . ?
Cl3_3 C1CL_3 Cl1_3 110.56(12) . . ?
Cl3_5 C1CL_5 Cl2_5 110.53(12) . . ?
Cl3_5 C1CL_5 Cl1_5 110.57(12) . . ?
Cl1_5 C1CL_5 Cl2_5 110.55(12) . . ?
Cl2_6 C1CL_6 Cl3_6 110.56(12) . . ?
Cl2_6 C1CL_6 Cl1_6 110.54(12) . . ?
Cl3_6 C1CL_6 Cl1_6 110.55(12) . . ?
Cl3_7 C1CL_7 Cl2_7 110.58(12) . . ?
Cl1_7 C1CL_7 Cl2_7 110.54(12) . . ?
Cl1_7 C1CL_7 Cl3_7 110.55(12) . . ?
Cl2_8 C1CL_8 Cl3_8 110.55(12) . . ?
Cl1_8 C1CL_8 Cl2_8 110.56(12) . . ?
Cl1_8 C1CL_8 Cl3_8 110.57(12) . . ?
Cl2_9 C1CL_9 Cl3_9 110.56(12) . . ?
Cl2_9 C1CL_9 Cl1_9 110.54(12) . . ?
Cl1_9 C1CL_9 Cl3_9 110.56(12) . . ?
Cl2_10 C1CL_10 Cl3_10 110.54(12) . . ?
Cl2_10 C1CL_10 Cl1_10 110.54(12) . . ?
Cl1_10 C1CL_10 Cl3_10 110.55(12) . . ?
Cl2_11 C1CL_11 Cl3_11 110.56(12) . . ?
Cl2_11 C1CL_11 Cl1_11 110.56(12) . . ?
Cl3_11 C1CL_11 Cl1_11 110.57(12) . . ?
Cl3_12 C1CL_12 Cl2_12 110.57(12) . . ?
Cl1_12 C1CL_12 Cl2_12 110.56(12) . . ?
Cl1_12 C1CL_12 Cl3_12 110.56(12) . . ?
Cl2_13 C1CL_13 Cl3_13 110.57(12) . . ?
Cl2_13 C1CL_13 Cl1_13 110.55(12) . . ?
Cl3_13 C1CL_13 Cl1_13 110.56(12) . . ?
Cl2_14 C1CL_14 Cl3_14 110.55(12) . . ?
Cl2_14 C1CL_14 Cl1_14 110.56(12) . . ?
Cl1_14 C1CL_14 Cl3_14 110.55(12) . . ?
Cl3_16 C1CL_16 Cl2_16 110.55(12) . . ?
Cl1_16 C1CL_16 Cl2_16 110.52(12) . . ?
Cl1_16 C1CL_16 Cl3_16 110.55(12) . . ?
Cl1_17 C1CL_17 Cl3_17 110.56(12) . . ?
Cl2_17 C1CL_17 Cl1_17 110.56(12) . . ?
Cl2_17 C1CL_17 Cl3_17 110.55(12) . . ?
Cl2_18 C1CL_18 Cl1_18 110.56(12) . . ?
Cl3_18 C1CL_18 Cl1_18 110.55(12) . . ?
Cl3_18 C1CL_18 Cl2_18 110.56(12) . . ?
Cl1_19 C1CL_19 Cl3_19 110.57(12) . . ?
Cl2_19 C1CL_19 Cl1_19 110.55(12) . . ?
Cl2_19 C1CL_19 Cl3_19 110.55(12) . . ?
Cl3_20 C1CL_20 Cl1_20 110.55(12) . . ?
Cl3_20 C1CL_20 Cl2_20 110.55(12) . . ?
Cl2_20 C1CL_20 Cl1_20 110.54(12) . . ?
Cl2_21 C1CL_21 Cl1_21 110.56(12) . . ?
Cl2_21 C1CL_21 Cl3_21 110.55(12) . . ?
Cl3_21 C1CL_21 Cl1_21 110.55(12) . . ?
Cl2_22 C1CL_22 Cl1_22 110.57(12) . . ?
Cl2_22 C1CL_22 Cl3_22 110.56(12) . . ?
Cl3_22 C1CL_22 Cl1_22 110.57(12) . . ?
Cl1_23 C1CL_23 Cl2_23 110.55(12) . . ?
Cl3_23 C1CL_23 Cl2_23 110.56(12) . . ?
Cl3_23 C1CL_23 Cl1_23 110.56(12) . . ?
Cl1_25 C1CL_25 Cl2_25 110.56(12) . . ?
Cl1_25 C1CL_25 Cl3_25 110.56(12) . . ?
Cl2_25 C1CL_25 Cl3_25 110.56(12) . . ?
Cl1_26 C1CL_26 Cl2_26 110.56(12) . . ?
Cl1_26 C1CL_26 Cl3_26 110.55(12) . . ?
Cl3_26 C1CL_26 Cl2_26 110.55(12) . . ?
Cl1_27 C1CL_27 Cl2_27 110.56(12) . . ?
Cl1_27 C1CL_27 Cl3_27 110.55(12) . . ?
Cl3_27 C1CL_27 Cl2_27 110.57(12) . . ?
Cl1_28 C1CL_28 Cl2_28 110.56(12) . . ?
Cl1_28 C1CL_28 Cl3_28 110.56(12) . . ?
Cl3_28 C1CL_28 Cl2_28 110.56(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1TU S9 C9F C8F -7.7(17) . . . . ?
C1TU S9 C9F C5F 174.4(14) . . . . ?
C1TR S6H C6 C46F 178.4(10) . . . . ?
C1TR S6H C6 C49F 15.8(12) . . . . ?
C1TR C87 O44 C92 179(4) . . . . ?
C1TY C2TY O1TY C3TY 93(5) . . . . ?
C2TY C1TY S2D C43A -107(5) . . . . ?
C2TY O1TY C3TY C4TY 75(6) . . . . ?
O1TY C3TY C4TY O2TY -108(7) . . . . ?
C6D C7D O1KK C2RE 180(8) . . . . ?
C15D O10D C14D C13D 119(6) . . . . ?
C7D C6D S3D C61A -179(12) . . . . ?
C7D O1KK C2RE C4RT -14(13) . . . . ?
O1KK C2RE C4RT O2EE -75(7) . . . . ?
C17D C18D O1EE C1OP -176(5) . . . . ?
C17D S8D C67B C63B -166.8(12) . . . . ?
C17D S8D C67B C66B 11.3(14) . . . . ?
C18D C17D S8D C67B -87(4) . . . . ?
C18D O1EE C1OP C86 42(8) . . . . ?
C80 C13H C12H O5H 53(4) . . . . ?
C9H O9H C10H C11H -162(3) . . . . ?
O9H C9H C8H S5H 170(3) . . . . ?
O9H C10H C11H O10H -59(4) . . . . ?
Se1D C28A C24A C25A 173.1(8) . . . . ?
Se1D C28A C24A C23A -6.9(8) . . . . ?
Se1H C27E C23E C24E -172.3(10) . . . . ?
Se1H C27E C23E C22E 7.7(10) . . . . ?
Se4 C68E C64E C65E -170.7(8) . . . . ?
Se4 C68E C64E C63E 9.3(8) . . . . ?
S8D C17D C18D O1EE 179(4) . . . . ?
S1H C18E C14E C15E -177.1(10) . . . . ?
S1H C18E C14E C13E 2.9(10) . . . . ?
S1H C1H C4GG O22 -151(4) . . . . ?
S6H C1TR C87 O44 173(3) . . . . ?
S5H C27F C23F C24F -178.8(10) . . . . ?
S5H C27F C23F C22F 1.2(10) . . . . ?
S7H C15H C16H O11H -147(4) . . . . ?
S2H C41E C37E C38E -176.6(12) . . . . ?
S2H C41E C37E C36E 3.4(12) . . . . ?
S6D C27B C23B C24B 177.5(13) . . . . ?
S6D C27B C23B C22B -2.5(13) . . . . ?
S6D C9D C10D O8D 169(3) . . . . ?
S7D C13D C14D O10D 118(4) . . . . ?
O4H C18F C14F C15F 178.8(17) . . . . ?
O4H C18F C14F C13F -1.2(16) . . . . ?
C11A C12A C13A C20 0.0 . . . . ?
C11A C15A N3A C16A 180.0 . . . . ?
C11A N1C C1C C7A 177.3(17) . . . . ?
C11A N1C C1C O1C -1(4) . . . . ?
C12A C11A C15A C14A 0.0 . . . . ?
C12A C11A C15A N3A 180.0 . . . . ?
C12A C11A N1C C1C -17(3) . . . . ?
C12A C13A C20 C14A 0.0 . . . . ?
C13A C20 C14A C15A 0.0 . . . . ?
C13A C20 C14A C18A 180.0 . . . . ?
C20 C14A C15A C11A 0.0 . . . . ?
C20 C14A C15A N3A 180.0 . . . . ?
C20 C14A C18A C17A 180.0 . . . . ?
C20 C14A C18A S10 -5.1(11) . . . . ?
C14A C15A N3A C16A 0.0 . . . . ?
C14A C18A S10 C1D -159(3) . . . . ?
C15A C11A C12A C13A 0.0 . . . . ?
C15A C11A N1C C1C 172(2) . . . . ?
C15A C14A C18A C17A 0.0 . . . . ?
C15A C14A C18A S10 174.9(11) . . . . ?
C15A N3A C16A C17A 0.0 . . . . ?
C15A N3A C16A C2C 170.4(16) . . . . ?
N3A C16A C17A C18A 0.0 . . . . ?
N3A C16A C2C N2C -9(4) . . . . ?
N3A C16A C2C O2C 170.2(19) . . . . ?
C16A C17A C18A C14A 0.0 . . . . ?
C16A C17A C18A S10 -175.1(10) . . . . ?
C17A C16A C2C N2C 160(2) . . . . ?
C17A C16A C2C O2C -21(3) . . . . ?
C17A C18A S10 C1D 16(3) . . . . ?
C18A C14A C15A C11A 180.0 . . . . ?
C18A C14A C15A N3A 0.0 . . . . ?
O2G C2G N2G C19E -3(4) . . . . ?
N9C C1B C2B C3B -166(2) . . . . ?
N9C C1B C6B C5B 166.6(19) . . . . ?
N9C C1B C6B N11A -13.4(19) . . . . ?
O16C C18C N16C C59B -4(4) . . . . ?
O16C C18C C56B N17A 165.5(16) . . . . ?
O16C C18C C56B C57B -12(3) . . . . ?
C51F C52F C53F C54F 0.0 . . . . ?
C51F C56F N17E C57F 180.0 . . . . ?
C51F N16G C18G O15G -8(3) . . . . ?
C51F N16G C18G C48F -177.5(14) . . . . ?
C52F C51F C56F C55F 0.0 . . . . ?
C52F C51F C56F N17E 180.0 . . . . ?
C52F C51F N16G C18G 15(2) . . . . ?
C52F C53F C54F C55F 0.0 . . . . ?
C53F C54F C55F C56F 0.0 . . . . ?
C53F C54F C55F C59F 180.0 . . . . ?
C54F C55F C56F C51F 0.0 . . . . ?
C54F C55F C56F N17E 180.0 . . . . ?
C54F C55F C59F C58F 180.0 . . . . ?
C54F C55F C59F O6H -1.7(13) . . . . ?
C55F C56F N17E C57F 0.0 . . . . ?
C56F C51F C52F C53F 0.0 . . . . ?
C56F C51F N16G C18G -175.0(17) . . . . ?
C56F C55F C59F C58F 0.0 . . . . ?
C56F C55F C59F O6H 178.3(13) . . . . ?
C56F N17E C57F C58F 0.0 . . . . ?
C56F N17E C57F C19G -174.7(7) . . . . ?
N17E C57F C58F C59F 0.0 . . . . ?
N17E C57F C19G N17G 10.5(7) . . . . ?
N17E C57F C19G O16G -169.5(7) . . . . ?
C57F C58F C59F C55F 0.0 . . . . ?
C57F C58F C59F O6H -178.1(15) . . . . ?
C58F C57F C19G N17G -164.3(5) . . . . ?
C58F C57F C19G O16G 15.7(5) . . . . ?
C59F C55F C56F C51F 180.0 . . . . ?
C59F C55F C56F N17E 0.0 . . . . ?
N12C C28B C29B C30B -167.5(17) . . . . ?
O13C C14C N13C C15C 4(3) . . . . ?
O13C C14C C33B N14A 171.1(13) . . . . ?
O13C C14C C33B C34B -14(2) . . . . ?
O6C C7C C50A N7A 171.0(16) . . . . ?
O6C C7C C50A C51A -16(3) . . . . ?
N14C C41B C42B C43B -166.9(17) . . . . ?
N14C C41B C46B C45B 168.6(14) . . . . ?
N14C C41B C46B N16A -11.4(14) . . . . ?
O5C C6C N5C C44A -5(3) . . . . ?
S9 C9F C5F C6F 177.9(11) . . . . ?
S9 C9F C5F C4F -2.1(11) . . . . ?
N2E C7E C8E C9E 0.0 . . . . ?
N2E C7E C1 O1G -168.3(17) . . . . ?
N2E C7E C1 N1G 15(2) . . . . ?
N2E C6E C1E C2E 180.0 . . . . ?
N2E C6E C1E N1E 9.3(16) . . . . ?
C7E N2E C6E C5E 0.0 . . . . ?
C7E N2E C6E C1E 180.0 . . . . ?
C7E C8E C9E C5E 0.0 . . . . ?
C7E C8E C9E O1H -176.9(14) . . . . ?
C7E C1 N1G C10E -177.2(14) . . . . ?
C8E C7E C1 O1G 17(3) . . . . ?
C8E C7E C1 N1G -159.9(12) . . . . ?
C8E C9E C5E C6E 0.0 . . . . ?
C8E C9E C5E C4E 180.0 . . . . ?
C9E C5E C6E N2E 0.0 . . . . ?
C9E C5E C6E C1E 180.0 . . . . ?
C9E C5E C4E C3E 180.0 . . . . ?
C5E C6E C1E C2E 0.0 . . . . ?
C5E C6E C1E N1E -170.7(16) . . . . ?
C6E N2E C7E C8E 0.0 . . . . ?
C6E N2E C7E C1 -174.8(14) . . . . ?
C6E C5E C4E C3E 0.0 . . . . ?
C6E C1E C2E C3E 0.0 . . . . ?
C6E C1E N1E O2E 40(3) . . . . ?
C6E C1E N1E O1E -143.5(15) . . . . ?
C1E C2E C3E C4E 0.0 . . . . ?
C2E C1E N1E O2E -130(2) . . . . ?
C2E C1E N1E O1E 46(2) . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C4E C5E C6E N2E 180.0 . . . . ?
C4E C5E C6E C1E 0.0 . . . . ?
O14G C17G N15G C42F 10(3) . . . . ?
S3D C6D C7D O1KK 13(16) . . . . ?
S3D C61A C57A C58A 175.9(13) . . . . ?
S3D C61A C57A C56A -4.1(13) . . . . ?
N6E C39E C40E C41E 0.0 . . . . ?
N6E C39E C6G N5G 0(3) . . . . ?
N6E C39E C6G O5G -162(4) . . . . ?
N6E C38E C33E C34E 180.0 . . . . ?
N6E C38E C33E N4G 12.3(16) . . . . ?
C39E N6E C38E C37E 0.0 . . . . ?
C39E N6E C38E C33E 180.0 . . . . ?
C39E C40E C41E S2H 176.3(13) . . . . ?
C39E C40E C41E C37E 0.0 . . . . ?
C40E C39E C6G N5G -168.7(18) . . . . ?
C40E C39E C6G O5G 29(5) . . . . ?
C40E C41E C37E C38E 0.0 . . . . ?
C40E C41E C37E C36E 180.0 . . . . ?
C41E C37E C38E N6E 0.0 . . . . ?
C41E C37E C38E C33E 180.0 . . . . ?
C41E C37E C36E C35E 180.0 . . . . ?
C37E C38E C33E C34E 0.0 . . . . ?
C37E C38E C33E N4G -167.7(16) . . . . ?
C38E N6E C39E C40E 0.0 . . . . ?
C38E N6E C39E C6G -169.2(19) . . . . ?
C38E C37E C36E C35E 0.0 . . . . ?
C38E C33E C34E C35E 0.0 . . . . ?
C38E C33E N4G C5G -176(2) . . . . ?
C33E C34E C35E C36E 0.0 . . . . ?
C34E C33E N4G C5G 18(3) . . . . ?
C34E C35E C36E C37E 0.0 . . . . ?
C36E C37E C38E N6E 180.0 . . . . ?
C36E C37E C38E C33E 0.0 . . . . ?
N7C C62A C63A C64A -166.6(18) . . . . ?
N7C C62A C67A C66A 169.4(14) . . . . ?
N7C C62A C67A N9A -10.6(14) . . . . ?
C1B N9C C10C O9C -5(4) . . . . ?
C1B N9C C10C C75A -174(3) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C6B N11A C7B 180.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C1B C6B N11A 180.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B C9B 180.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B C6B N11A 180.0 . . . . ?
C4B C5B C9B C8B 180.0 . . . . ?
C4B C5B C9B S5D -7.5(16) . . . . ?
C5B C6B N11A C7B 0.0 . . . . ?
C5B C9B S5D C8D -144(4) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C6B C5B C9B C8B 0.0 . . . . ?
C6B C5B C9B S5D 172.5(16) . . . . ?
C6B N11A C7B C8B 0.0 . . . . ?
C6B N11A C7B C11C 168.9(19) . . . . ?
N11A C7B C8B C9B 0.0 . . . . ?
N11A C7B C11C O10C 170.5(15) . . . . ?
N11A C7B C11C N10C -6(3) . . . . ?
C7B C8B C9B C5B 0.0 . . . . ?
C7B C8B C9B S5D -172.9(16) . . . . ?
C7B C11C N10C C10B 172.3(19) . . . . ?
C8B C7B C11C O10C -21(3) . . . . ?
C8B C7B C11C N10C 162(2) . . . . ?
C8B C9B S5D C8D 29(4) . . . . ?
C9B C5B C6B C1B 180.0 . . . . ?
C9B C5B C6B N11A 0.0 . . . . ?
N2C C20A C21A C22A -164.3(17) . . . . ?
N15E C37F C38F C39F 0.0 . . . . ?
N15E C37F C16G N14G 27(2) . . . . ?
N15E C41F C17G O14G -175.5(18) . . . . ?
N15E C41F C17G N15G 18(2) . . . . ?
C37F N15E C41F C40F 0.0 . . . . ?
C37F N15E C41F C17G 169.2(15) . . . . ?
C37F C38F C39F C40F 0.0 . . . . ?
C37F C16G N14G C15G 170.1(19) . . . . ?
C38F C37F C16G N14G -164.4(13) . . . . ?
C38F C39F C40F C41F 0.0 . . . . ?
C39F C40F C41F N15E 0.0 . . . . ?
C39F C40F C41F C17G -169.2(15) . . . . ?
C40F C41F C17G O14G -6(3) . . . . ?
C40F C41F C17G N15G -172.8(12) . . . . ?
C41F N15E C37F C38F 0.0 . . . . ?
C41F N15E C37F C16G 168.9(16) . . . . ?
C41F C17G N15G C42F 176.5(15) . . . . ?
C18C N16C C59B C60B -10(3) . . . . ?
C18C N16C C59B C64B 179.4(19) . . . . ?
C18C C56B C57B C58B 177.3(16) . . . . ?
C11G C73E N10E C69E 177.9(16) . . . . ?
C16G C37F C38F C39F -168.4(16) . . . . ?
C16G N14G C15G O13G 9(4) . . . . ?
C16G N14G C15G C34F -179(2) . . . . ?
N16G C51F C52F C53F 169.3(12) . . . . ?
N16G C51F C56F C55F -171.0(10) . . . . ?
N16G C51F C56F N17E 9.0(10) . . . . ?
N16G C18G C48F N16E 10(2) . . . . ?
N16G C18G C48F C49F -163.0(13) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C6A N2A C7A 180.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C1A C6A N2A 180.0 . . . . ?
C2A C1A N1A O1A -46(3) . . . . ?
C2A C1A N1A O2A 130.9(17) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C9A 180.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C4A C5A C6A N2A 180.0 . . . . ?
C4A C5A C9A C8A 180.0 . . . . ?
C4A C5A C9A O1D -7.4(12) . . . . ?
C5A C6A N2A C7A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C6A C1A N1A O1A 136(2) . . . . ?
C6A C1A N1A O2A -47(2) . . . . ?
C6A C5A C9A C8A 0.0 . . . . ?
C6A C5A C9A O1D 172.6(12) . . . . ?
C6A N2A C7A C8A 0.0 . . . . ?
C6A N2A C7A C1C 171.1(13) . . . . ?
N2A C7A C8A C9A 0.0 . . . . ?
N2A C7A C1C N1C -8(2) . . . . ?
N2A C7A C1C O1C 170.8(16) . . . . ?
C7A C8A C9A C5A 0.0 . . . . ?
C7A C8A C9A O1D -172.5(12) . . . . ?
C8A C7A C1C N1C 162.7(16) . . . . ?
C8A C7A C1C O1C -19(3) . . . . ?
C9A C5A C6A C1A 180.0 . . . . ?
C9A C5A C6A N2A 0.0 . . . . ?
O6D C76B C72B C73B -177.3(15) . . . . ?
O6D C76B C72B C71B 2.7(15) . . . . ?
O6D C19D C20D C22D -178(3) . . . . ?
O6D C19D C20D C21D -56(3) . . . . ?
N1C C11A C12A C13A -171.0(14) . . . . ?
N1C C11A C15A C14A 171.3(14) . . . . ?
N1C C11A C15A N3A -8.7(14) . . . . ?
O1G C1 N1G C10E 6(3) . . . . ?
N6C C7C C50A N7A -13.5(19) . . . . ?
N6C C7C C50A C51A 159.3(12) . . . . ?
N6C C53A C54A C55A -175.4(17) . . . . ?
O3E C78F C75F N19E -179(2) . . . . ?
O3E C78F C75F C76F 6(3) . . . . ?
O11C C12C C16B N12A 158.6(17) . . . . ?
O11C C12C C16B C17B -32(3) . . . . ?
C14C N13C C15C C36B 174.4(17) . . . . ?
C14C C33B C34B C35B -174.5(15) . . . . ?
C8G C57E C58E C59E 177.3(17) . . . . ?
S3H C59E C55E C56E -172.8(8) . . . . ?
S3H C59E C55E C54E 7.2(8) . . . . ?
N4A C26A C27A C28A 0.0 . . . . ?
N4A C26A C3C O3C 172.0(12) . . . . ?
N4A C26A C3C N3C -4(2) . . . . ?
N4A C25A C20A N2C -12.8(13) . . . . ?
N4A C25A C20A C21A 180.0 . . . . ?
C26A N4A C25A C24A 0.0 . . . . ?
C26A N4A C25A C20A 180.0 . . . . ?
C26A C27A C28A Se1D -173.7(7) . . . . ?
C26A C27A C28A C24A 0.0 . . . . ?
C27A C26A C3C O3C -21(2) . . . . ?
C27A C26A C3C N3C 162.8(13) . . . . ?
C27A C28A C24A C25A 0.0 . . . . ?
C27A C28A C24A C23A 180.0 . . . . ?
C28A C24A C25A N4A 0.0 . . . . ?
C28A C24A C25A C20A 180.0 . . . . ?
C28A C24A C23A C22A 180.0 . . . . ?
C24A C25A C20A N2C 167.2(13) . . . . ?
C24A C25A C20A C21A 0.0 . . . . ?
C25A N4A C26A C27A 0.0 . . . . ?
C25A N4A C26A C3C 168.5(10) . . . . ?
C25A C24A C23A C22A 0.0 . . . . ?
C25A C20A C21A C22A 0.0 . . . . ?
C20A N2C C2C C16A -180(2) . . . . ?
C20A N2C C2C O2C 2(5) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C23A C24A C25A N4A 180.0 . . . . ?
C23A C24A C25A C20A 0.0 . . . . ?
N13E C25F C26F C27F 0.0 . . . . ?
N13E C25F C14G O12G -165(3) . . . . ?
N13E C25F C14G N13G 14(3) . . . . ?
N13E C24F C19F C20F 180.0 . . . . ?
N13E C24F C19F N12G 13.3(15) . . . . ?
C25F N13E C24F C23F 0.0 . . . . ?
C25F N13E C24F C19F 180.0 . . . . ?
C25F C26F C27F S5H 178.6(12) . . . . ?
C25F C26F C27F C23F 0.0 . . . . ?
C25F C14G N13G C28F -176(2) . . . . ?
C26F C25F C14G O12G 15(4) . . . . ?
C26F C25F C14G N13G -165.9(14) . . . . ?
C26F C27F C23F C24F 0.0 . . . . ?
C26F C27F C23F C22F 180.0 . . . . ?
C27F S5H C8H C9H 174(3) . . . . ?
C27F C23F C24F N13E 0.0 . . . . ?
C27F C23F C24F C19F 180.0 . . . . ?
C27F C23F C22F C21F 180.0 . . . . ?
C23F C24F C19F C20F 0.0 . . . . ?
C23F C24F C19F N12G -166.7(15) . . . . ?
C24F N13E C25F C26F 0.0 . . . . ?
C24F N13E C25F C14G 180.0(18) . . . . ?
C24F C23F C22F C21F 0.0 . . . . ?
C24F C19F C20F C21F 0.0 . . . . ?
C24F C19F N12G C13G -180(3) . . . . ?
C19F C20F C21F C22F 0.0 . . . . ?
C19F N12G C13G C16F 168(2) . . . . ?
C19F N12G C13G O11G 6(5) . . . . ?
C20F C19F N12G C13G 14(4) . . . . ?
C20F C21F C22F C23F 0.0 . . . . ?
C22F C23F C24F N13E 180.0 . . . . ?
C22F C23F C24F C19F 0.0 . . . . ?
N3E C16E C17E C18E 0.0 . . . . ?
N3E C16E C2G O2G -158.6(18) . . . . ?
N3E C16E C2G N2G 9(2) . . . . ?
N3E C15E C10E C11E 180.0 . . . . ?
N3E C15E C10E N1G 9.3(11) . . . . ?
C16E N3E C15E C14E 0.0 . . . . ?
C16E N3E C15E C10E 180.0 . . . . ?
C16E C17E C18E S1H 176.9(10) . . . . ?
C16E C17E C18E C14E 0.0 . . . . ?
C16E C2G N2G C19E -170.4(19) . . . . ?
C17E C16E C2G O2G 28(3) . . . . ?
C17E C16E C2G N2G -164.4(14) . . . . ?
C17E C18E C14E C15E 0.0 . . . . ?
C17E C18E C14E C13E 180.0 . . . . ?
C18E S1H C1H C4GG -111(3) . . . . ?
C18E C14E C15E N3E 0.0 . . . . ?
C18E C14E C15E C10E 180.0 . . . . ?
C18E C14E C13E C12E 180.0 . . . . ?
C14E C15E C10E C11E 0.0 . . . . ?
C14E C15E C10E N1G -170.7(11) . . . . ?
C15E N3E C16E C17E 0.0 . . . . ?
C15E N3E C16E C2G -173.8(14) . . . . ?
C15E C14E C13E C12E 0.0 . . . . ?
C15E C10E C11E C12E 0.0 . . . . ?
C15E C10E N1G C1 -177.6(13) . . . . ?
C10E C11E C12E C13E 0.0 . . . . ?
C11E C10E N1G C1 13(2) . . . . ?
C11E C12E C13E C14E 0.0 . . . . ?
C13E C14E C15E N3E 180.0 . . . . ?
C13E C14E C15E C10E 0.0 . . . . ?
N17G C60F C61F C62F 168.8(7) . . . . ?
N17G C60F C65F C64F -169.5(6) . . . . ?
N17G C60F C65F N18E 10.5(6) . . . . ?
N11G C10F C11F C12F 169.8(19) . . . . ?
N11G C12G C7F N11E 9(3) . . . . ?
N11G C12G C7F C8F -164.8(16) . . . . ?
C10G N9G C9G C66E 180.00(5) . . . . ?
C10G C69E C70E C71E -178.8(10) . . . . ?
C10G C69E N10E C73E 178.9(9) . . . . ?
N9G C10G C69E C70E -160.0(8) . . . . ?
N9G C10G C69E N10E 21.2(8) . . . . ?
N9G C9G C66E N8G 11.6(5) . . . . ?
N9G C9G C66E C67E -161.3(5) . . . . ?
N14E C34F C35F C36F 0.0 . . . . ?
N14E C34F C15G O13G -175(2) . . . . ?
N14E C34F C15G N14G 13(2) . . . . ?
N14E C33F C28F C29F 180.0 . . . . ?
N14E C33F C28F N13G 8.2(16) . . . . ?
C34F N14E C33F C32F 0.0 . . . . ?
C34F N14E C33F C28F 180.0 . . . . ?
C34F C35F C36F C32F 0.0 . . . . ?
C34F C35F C36F O5H 170.0(13) . . . . ?
C35F C34F C15G O13G 11(3) . . . . ?
C35F C34F C15G N14G -161.0(15) . . . . ?
C35F C36F C32F C33F 0.0 . . . . ?
C35F C36F C32F C31F 180.0 . . . . ?
C35F C36F O5H C12H 7(3) . . . . ?
C36F C32F C33F N14E 0.0 . . . . ?
C36F C32F C33F C28F 180.0 . . . . ?
C36F C32F C31F C30F 180.0 . . . . ?
C36F O5H C12H C13H -175(2) . . . . ?
C32F C36F O5H C12H 176(2) . . . . ?
C32F C33F C28F C29F 0.0 . . . . ?
C32F C33F C28F N13G -171.8(16) . . . . ?
C33F N14E C34F C35F 0.0 . . . . ?
C33F N14E C34F C15G -174.2(14) . . . . ?
C33F C32F C31F C30F 0.0 . . . . ?
C33F C28F C29F C30F 0.0 . . . . ?
C33F C28F N13G C14G 179.7(19) . . . . ?
C28F C29F C30F C31F 0.0 . . . . ?
C29F C28F N13G C14G 8(3) . . . . ?
C29F C30F C31F C32F 0.0 . . . . ?
C31F C32F C33F N14E 180.0 . . . . ?
C31F C32F C33F C28F 0.0 . . . . ?
C17G N15G C42F C43F 12(2) . . . . ?
C17G N15G C42F C47F -176.9(15) . . . . ?
C14G C25F C26F C27F 180.0(15) . . . . ?
N17C C19C C65B N18A -15(3) . . . . ?
N17C C19C C65B C66B 163.8(16) . . . . ?
N17C C68B C69B C70B -163.0(17) . . . . ?
N4C C34A C35A C36A -170.9(17) . . . . ?
N4C C34A C40A C38A 171.7(16) . . . . ?
N4C C34A C40A N6A -8.3(16) . . . . ?
O1H C9E C5E C6E 177.0(13) . . . . ?
O1H C9E C5E C4E -3.0(13) . . . . ?
C7C N6C C53A C58A 178.9(15) . . . . ?
C7C N6C C53A C54A -5(2) . . . . ?
C7C C50A C51A C52A -172.6(12) . . . . ?
N13C C14C C33B N14A -5(2) . . . . ?
N13C C14C C33B C34B 169.8(14) . . . . ?
N11C C12C C16B N12A -11(2) . . . . ?
N11C C12C C16B C17B 158.4(14) . . . . ?
N11C C19B C20B C21B -174.0(17) . . . . ?
N3C C4C C29A N5A -19.5(19) . . . . ?
N3C C4C C29A C30A 163.2(11) . . . . ?
N3G C4G C28E C29E -157(2) . . . . ?
N3G C4G C28E N5E 21(3) . . . . ?
N1A C1A C2A C3A -177.8(14) . . . . ?
N1A C1A C6A C5A 177.5(15) . . . . ?
N1A C1A C6A N2A -2.5(15) . . . . ?
C2G C16E C17E C18E 173.9(13) . . . . ?
C41B N14C C16C O14C -12(4) . . . . ?
C41B N14C C16C C40B 176.9(19) . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C41B C46B N16A C47B 180.0 . . . . ?
C42B C41B C46B C45B 0.0 . . . . ?
C42B C41B C46B N16A 180.0 . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
C43B C44B C45B C49B 180.0 . . . . ?
C44B C45B C46B C41B 0.0 . . . . ?
C44B C45B C46B N16A 180.0 . . . . ?
C44B C45B C49B S7D 2.0(11) . . . . ?
C44B C45B C49B C48B 180.0 . . . . ?
C45B C46B N16A C47B 0.0 . . . . ?
C46B C41B C42B C43B 0.0 . . . . ?
C46B C45B C49B S7D -178.0(11) . . . . ?
C46B C45B C49B C48B 0.0 . . . . ?
C46B N16A C47B C48B 0.0 . . . . ?
C46B N16A C47B C17C 177.1(15) . . . . ?
N16A C47B C48B C49B 0.0 . . . . ?
N16A C47B C17C O15C 179(2) . . . . ?
N16A C47B C17C N15C -23(3) . . . . ?
C47B C48B C49B S7D 178.0(11) . . . . ?
C47B C48B C49B C45B 0.0 . . . . ?
C48B C47B C17C O15C -4(3) . . . . ?
C48B C47B C17C N15C 153.4(17) . . . . ?
C49B S7D C13D C14D -129(4) . . . . ?
C49B C45B C46B C41B 180.0 . . . . ?
C49B C45B C46B N16A 0.0 . . . . ?
N14A C33B C34B C35B 0.0 . . . . ?
N14A C32B C28B N12C -9.9(14) . . . . ?
N14A C32B C28B C29B 180.0 . . . . ?
C33B C14C N13C C15C -180.0(19) . . . . ?
C33B N14A C32B C0CS 0.0 . . . . ?
C33B N14A C32B C28B 180.0 . . . . ?
C33B C34B C35B C0CS 0.0 . . . . ?
C33B C34B C35B O4D -176(2) . . . . ?
C34B C35B C0CS C32B 0.0 . . . . ?
C34B C35B C0CS C31B 180.0 . . . . ?
C34B C35B O4D C83 22(4) . . . . ?
C35B C0CS C32B N14A 0.0 . . . . ?
C35B C0CS C32B C28B 180.0 . . . . ?
C35B C0CS C31B C30B 180.0 . . . . ?
C35B O4D C83 C84 161(3) . . . . ?
C0CS C35B O4D C83 -154(3) . . . . ?
C0CS C32B C28B N12C 170.1(14) . . . . ?
C0CS C32B C28B C29B 0.0 . . . . ?
C32B N14A C33B C14C 174.7(14) . . . . ?
C32B N14A C33B C34B 0.0 . . . . ?
C32B C0CS C31B C30B 0.0 . . . . ?
C32B C28B C29B C30B 0.0 . . . . ?
C28B N12C C3 O12C -9(4) . . . . ?
C28B N12C C3 C25B 176(2) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C0CS 0.0 . . . . ?
C31B C0CS C32B N14A 180.0 . . . . ?
C31B C0CS C32B C28B 0.0 . . . . ?
O17C C19C C65B N18A 167(2) . . . . ?
O17C C19C C65B C66B -13(3) . . . . ?
N8E C57E C58E C59E 0.0 . . . . ?
N8E C56E C51E C52E 180.0 . . . . ?
N8E C56E C51E N6G 8.9(3) . . . . ?
C57E C8G N7G C60E -175(3) . . . . ?
C57E N8E C56E C55E 0.0 . . . . ?
C57E N8E C56E C51E 180.0 . . . . ?
C57E C58E C59E S3H 173.7(7) . . . . ?
C57E C58E C59E C55E 0.0 . . . . ?
C58E C59E C55E C56E 0.0 . . . . ?
C58E C59E C55E C54E 180.0 . . . . ?
C59E S3H C5H C88 35(8) . . . . ?
C59E C55E C56E N8E 0.0 . . . . ?
C59E C55E C56E C51E 180.0 . . . . ?
C59E C55E C54E C53E 180.0 . . . . ?
C55E C56E C51E C52E 0.0 . . . . ?
C55E C56E C51E N6G -171.1(3) . . . . ?
C56E N8E C57E C8G -177.8(14) . . . . ?
C56E N8E C57E C58E 0.0 . . . . ?
C56E C55E C54E C53E 0.0 . . . . ?
C56E C51E C52E C53E 0.0 . . . . ?
C56E C51E N6G C7G 172.5(3) . . . . ?
C51E C52E C53E C54E 0.0 . . . . ?
C52E C53E C54E C55E 0.0 . . . . ?
C54E C55E C56E N8E 180.0 . . . . ?
C54E C55E C56E C51E 0.0 . . . . ?
C19C N17C C68B C73B 175(2) . . . . ?
C19C N17C C68B C69B -21(3) . . . . ?
C19C C65B C66B C67B -179.2(18) . . . . ?
N12E C16F C17F C18F 0.0 . . . . ?
N12E C16F C13G O11G -169(2) . . . . ?
N12E C16F C13G N12G 28(3) . . . . ?
N12E C15F C10F N11G 8.6(15) . . . . ?
N12E C15F C10F C11F 180.0 . . . . ?
C16F N12E C15F C14F 0.0 . . . . ?
C16F N12E C15F C10F 180.0 . . . . ?
C16F C17F C18F O4H -179.0(13) . . . . ?
C16F C17F C18F C14F 0.0 . . . . ?
C17F C16F C13G O11G 3(4) . . . . ?
C17F C16F C13G N12G -159.0(18) . . . . ?
C17F C18F C14F C15F 0.0 . . . . ?
C17F C18F C14F C13F 180.0 . . . . ?
C18F C14F C15F N12E 0.0 . . . . ?
C18F C14F C15F C10F 180.0 . . . . ?
C18F C14F C13F C12F 180.0 . . . . ?
C14F C15F C10F N11G -171.4(15) . . . . ?
C14F C15F C10F C11F 0.0 . . . . ?
C15F N12E C16F C17F 0.0 . . . . ?
C15F N12E C16F C13G 173.5(16) . . . . ?
C15F C14F C13F C12F 0.0 . . . . ?
C15F C10F C11F C12F 0.0 . . . . ?
C10F N11G C12G O10G -6(4) . . . . ?
C10F N11G C12G C7F -180(2) . . . . ?
C10F C11F C12F C13F 0.0 . . . . ?
C11F C12F C13F C14F 0.0 . . . . ?
C13F C14F C15F N12E 180.0 . . . . ?
C13F C14F C15F C10F 0.0 . . . . ?
N4E C25E C26E C27E 0.0 . . . . ?
N4E C25E C3G N3G 0(3) . . . . ?
N4E C25E C3G O3G -164(4) . . . . ?
N4E C24E C19E C20E 180.0 . . . . ?
N4E C24E C19E N2G 4.9(14) . . . . ?
C25E N4E C24E C23E 0.0 . . . . ?
C25E N4E C24E C19E 180.0 . . . . ?
C25E C26E C27E Se1H 171.5(11) . . . . ?
C25E C26E C27E C23E 0.0 . . . . ?
C26E C25E C3G N3G -166.8(16) . . . . ?
C26E C25E C3G O3G 29(6) . . . . ?
C26E C27E C23E C24E 0.0 . . . . ?
C26E C27E C23E C22E 180.0 . . . . ?
C27E C23E C24E N4E 0.0 . . . . ?
C27E C23E C24E C19E 180.0 . . . . ?
C27E C23E C22E C21E 180.0 . . . . ?
C23E C24E C19E C20E 0.0 . . . . ?
C23E C24E C19E N2G -175.1(14) . . . . ?
C24E N4E C25E C26E 0.0 . . . . ?
C24E N4E C25E C3G -166(2) . . . . ?
C24E C23E C22E C21E 0.0 . . . . ?
C24E C19E C20E C21E 0.0 . . . . ?
C24E C19E N2G C2G 179(2) . . . . ?
C19E C20E C21E C22E 0.0 . . . . ?
C20E C19E N2G C2G 5(3) . . . . ?
C20E C21E C22E C23E 0.0 . . . . ?
C22E C23E C24E N4E 180.0 . . . . ?
C22E C23E C24E C19E 0.0 . . . . ?
O4E C78F C75F N19E 11(3) . . . . ?
O4E C78F C75F C76F -164.0(16) . . . . ?
O15G C18G C48F N16E -159.4(14) . . . . ?
O15G C18G C48F C49F 28(2) . . . . ?
O9G C11G N10G C1F 0.00(6) . . . . ?
O9G C11G C73E C72E 6.0(15) . . . . ?
O9G C11G C73E N10E -172.0(11) . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C44A C49A N7A C50A 180.0 . . . . ?
C45A C44A C49A C48A 0.0 . . . . ?
C45A C44A C49A N7A 180.0 . . . . ?
C45A C44A N5C C6C -9(2) . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C46A C47A C48A C52A 180.0 . . . . ?
C47A C48A C49A C44A 0.0 . . . . ?
C47A C48A C49A N7A 180.0 . . . . ?
C47A C48A C52A O2D 5.2(11) . . . . ?
C47A C48A C52A C51A 180.0 . . . . ?
C48A C49A N7A C50A 0.0 . . . . ?
C49A C44A C45A C46A 0.0 . . . . ?
C49A C44A N5C C6C 179.2(17) . . . . ?
C49A C48A C52A O2D -174.8(11) . . . . ?
C49A C48A C52A C51A 0.0 . . . . ?
C49A N7A C50A C7C 173.0(12) . . . . ?
C49A N7A C50A C51A 0.0 . . . . ?
N7A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A O2D 174.6(11) . . . . ?
C50A C51A C52A C48A 0.0 . . . . ?
C52A C48A C49A C44A 180.0 . . . . ?
C52A C48A C49A N7A 0.0 . . . . ?
C62A N7C C8C C59A 174(2) . . . . ?
C62A N7C C8C O7C -4(5) . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C62A C67A N9A C68A 180.0 . . . . ?
C63A C62A C67A C66A 0.0 . . . . ?
C63A C62A C67A N9A 180.0 . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C64A C65A C66A C70A 180.0 . . . . ?
C65A C66A C67A C62A 0.0 . . . . ?
C65A C66A C67A N9A 180.0 . . . . ?
C65A C66A C70A Se2 2.1(11) . . . . ?
C65A C66A C70A C69A 180.0 . . . . ?
C66A C67A N9A C68A 0.0 . . . . ?
C67A C62A C63A C64A 0.0 . . . . ?
C67A C66A C70A Se2 -177.9(11) . . . . ?
C67A C66A C70A C69A 0.0 . . . . ?
C67A N9A C68A C69A 0.0 . . . . ?
C67A N9A C68A C81 172.6(15) . . . . ?
N9A C68A C69A C70A 0.0 . . . . ?
N9A C68A C81 O21 174.3(15) . . . . ?
N9A C68A C81 N20 0(3) . . . . ?
C68A C69A C70A Se2 177.7(12) . . . . ?
C68A C69A C70A C66A 0.0 . . . . ?
C69A C68A C81 O21 -14(3) . . . . ?
C69A C68A C81 N20 172.2(16) . . . . ?
C70A C66A C67A C62A 180.0 . . . . ?
C70A C66A C67A N9A 0.0 . . . . ?
C5G C32E N5E C28E -176(2) . . . . ?
O7G C8G C57E N8E -172.0(16) . . . . ?
O7G C8G C57E C58E 11(3) . . . . ?
O7G C8G N7G C60E 12(6) . . . . ?
O12G C14G N13G C28F 2(8) . . . . ?
N8A C59A C60A C61A 0.0 . . . . ?
N8A C59A C8C N7C -12(3) . . . . ?
N8A C59A C8C O7C 166(3) . . . . ?
N8A C58A C53A N6C -3.8(14) . . . . ?
N8A C58A C53A C54A 180.0 . . . . ?
C59A N8A C58A C57A 0.0 . . . . ?
C59A N8A C58A C53A 180.0 . . . . ?
C59A C60A C61A S3D -174.2(19) . . . . ?
C59A C60A C61A C57A 0.0 . . . . ?
C60A C59A C8C N7C 160.1(18) . . . . ?
C60A C59A C8C O7C -22(4) . . . . ?
C60A C61A C57A C58A 0.0 . . . . ?
C60A C61A C57A C56A 180.0 . . . . ?
C61A C57A C58A N8A 0.0 . . . . ?
C61A C57A C58A C53A 180.0 . . . . ?
C61A C57A C56A C55A 180.0 . . . . ?
C57A C58A C53A N6C 176.2(14) . . . . ?
C57A C58A C53A C54A 0.0 . . . . ?
C58A N8A C59A C60A 0.0 . . . . ?
C58A N8A C59A C8C 172.6(18) . . . . ?
C58A C57A C56A C55A 0.0 . . . . ?
C58A C53A C54A C55A 0.0 . . . . ?
C53A N6C C7C O6C -14(4) . . . . ?
C53A N6C C7C C50A 171.6(15) . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C56A C57A C58A N8A 180.0 . . . . ?
C56A C57A C58A C53A 0.0 . . . . ?
N19A C74B C75B C76B 0.0 . . . . ?
N19A C74B C77B O4A 7(2) . . . . ?
N19A C74B C77B O3A 173.3(13) . . . . ?
N19A C73B C68B N17C -15.0(15) . . . . ?
N19A C73B C68B C69B 180.0 . . . . ?
C74B N19A C73B C72B 0.0 . . . . ?
C74B N19A C73B C68B 180.0 . . . . ?
C74B C75B C76B O6D 177.3(15) . . . . ?
C74B C75B C76B C72B 0.0 . . . . ?
C75B C74B C77B O4A 172.2(15) . . . . ?
C75B C74B C77B O3A -21(2) . . . . ?
C75B C76B C72B C73B 0.0 . . . . ?
C75B C76B C72B C71B 180.0 . . . . ?
C76B O6D C19D C20D 165(2) . . . . ?
C76B C72B C73B N19A 0.0 . . . . ?
C76B C72B C73B C68B 180.0 . . . . ?
C76B C72B C71B C70B 180.0 . . . . ?
C72B C73B C68B N17C 165.0(15) . . . . ?
C72B C73B C68B C69B 0.0 . . . . ?
C73B N19A C74B C75B 0.0 . . . . ?
C73B N19A C74B C77B 166.8(13) . . . . ?
C73B C72B C71B C70B 0.0 . . . . ?
C73B C68B C69B C70B 0.0 . . . . ?
C68B N17C C19C O17C 7(5) . . . . ?
C68B N17C C19C C65B -170(2) . . . . ?
C68B C69B C70B C71B 0.0 . . . . ?
C69B C70B C71B C72B 0.0 . . . . ?
C71B C72B C73B N19A 180.0 . . . . ?
C71B C72B C73B C68B 0.0 . . . . ?
N16C C18C C56B N17A -22(2) . . . . ?
N16C C18C C56B C57B 160.1(15) . . . . ?
N16C C59B C60B C61B -169.7(17) . . . . ?
N16C C59B C64B C63B 171.3(14) . . . . ?
N16C C59B C64B N18A -8.7(14) . . . . ?
O4D C35B C0CS C32B 176.6(18) . . . . ?
O4D C35B C0CS C31B -3.4(18) . . . . ?
O7H C17H C18H C20H 55(3) . . . . ?
O7H C17H C18H C19H 176(2) . . . . ?
C77B C74B C75B C76B -164.1(16) . . . . ?
C18G C48F C49F C6 172.7(13) . . . . ?
C4C N3C C3C O3C 1(3) . . . . ?
C4C N3C C3C C26A 176.9(16) . . . . ?
C4C C29A C30A C31A 177.3(14) . . . . ?
O10C C11C N10C C10B -4(5) . . . . ?
O4G C5G N4G C33E -15(5) . . . . ?
O4G C5G C32E C31E 20(4) . . . . ?
O4G C5G C32E N5E -164(2) . . . . ?
O10G C12G C7F N11E -164(4) . . . . ?
O10G C12G C7F C8F 23(5) . . . . ?
C33A N5A C29A C4C -177.3(14) . . . . ?
C33A N5A C29A C30A 0.0 . . . . ?
N5A C33A C32A C31A 0.0 . . . . ?
N5A C33A C5C N4C -18(2) . . . . ?
N5A C33A C5C O4C 173.8(18) . . . . ?
N5A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C32A C33A N5A C29A 0.0 . . . . ?
C32A C33A C5C N4C 164.8(15) . . . . ?
C32A C33A C5C O4C -4(3) . . . . ?
C34A N4C C5C O4C -16(4) . . . . ?
C34A N4C C5C C33A 176.1(18) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C34A C40A N6A C41A 180.0 . . . . ?
C35A C34A C40A C38A 0.0 . . . . ?
C35A C34A C40A N6A 180.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C40A 0.0 . . . . ?
C36A C37A C38A C43A 180.0 . . . . ?
C37A C38A C40A C34A 0.0 . . . . ?
C37A C38A C40A N6A 180.0 . . . . ?
C37A C38A C43A C42A 180.0 . . . . ?
C37A C38A C43A S2D -12.4(14) . . . . ?
C38A C40A N6A C41A 0.0 . . . . ?
C38A C43A S2D C1TY 145.5(17) . . . . ?
C40A C34A C35A C36A 0.0 . . . . ?
C40A C38A C43A C42A 0.0 . . . . ?
C40A C38A C43A S2D 167.6(14) . . . . ?
C40A N6A C41A C42A 0.0 . . . . ?
C40A N6A C41A C6C 176.5(15) . . . . ?
N6A C41A C42A C43A 0.0 . . . . ?
N6A C41A C6C O5C 170.7(13) . . . . ?
N6A C41A C6C N5C -13(2) . . . . ?
C41A C42A C43A C38A 0.0 . . . . ?
C41A C42A C43A S2D -168.8(12) . . . . ?
C41A C6C N5C C44A 179.4(16) . . . . ?
C42A C41A C6C O5C -13(2) . . . . ?
C42A C41A C6C N5C 162.7(15) . . . . ?
C42A C43A S2D C1TY -46.3(17) . . . . ?
C43A C38A C40A C34A 180.0 . . . . ?
C43A C38A C40A N6A 0.0 . . . . ?
N15C C50B C51B C52B -177.8(15) . . . . ?
N15C C50B C55B C54B 177.9(14) . . . . ?
N15C C50B C55B N17A -2.1(14) . . . . ?
C12C N11C C19B C24B 179.7(16) . . . . ?
C12C N11C C19B C20B -6(3) . . . . ?
C12C C16B C17B C18B -170.0(15) . . . . ?
C3C C26A C27A C28A -165.9(13) . . . . ?
C3C N3C C4C C29A 178.6(17) . . . . ?
C17C C47B C48B C49B -176.7(17) . . . . ?
C17C N15C C50B C51B 10(3) . . . . ?
C17C N15C C50B C55B -168(2) . . . . ?
O5H C36F C32F C33F -169.2(14) . . . . ?
O5H C36F C32F C31F 10.8(14) . . . . ?
C1 C7E C8E C9E 174.5(15) . . . . ?
N13A C25B C26B C27B 0.0 . . . . ?
N13A C25B C3 N12C -17(3) . . . . ?
N13A C25B C3 O12C 169(2) . . . . ?
N13A C24B C19B N11C -4.7(13) . . . . ?
N13A C24B C19B C20B 180.0 . . . . ?
C25B N13A C24B C23B 0.0 . . . . ?
C25B N13A C24B C19B 180.0 . . . . ?
C25B C26B C27B S6D -177.7(12) . . . . ?
C25B C26B C27B C23B 0.0 . . . . ?
C26B C25B C3 N12C 162.1(17) . . . . ?
C26B C25B C3 O12C -12(4) . . . . ?
C26B C27B C23B C24B 0.0 . . . . ?
C26B C27B C23B C22B 180.0 . . . . ?
C27B S6D C9D C10D -178(3) . . . . ?
C27B C23B C24B N13A 0.0 . . . . ?
C27B C23B C24B C19B 180.0 . . . . ?
C27B C23B C22B C21B 180.0 . . . . ?
C23B C24B C19B N11C 175.3(13) . . . . ?
C23B C24B C19B C20B 0.0 . . . . ?
C24B N13A C25B C26B 0.0 . . . . ?
C24B N13A C25B C3 178.9(16) . . . . ?
C24B C23B C22B C21B 0.0 . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C19B N11C C12C O11C 0(4) . . . . ?
C19B N11C C12C C16B 166.7(16) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C22B C23B C24B N13A 180.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C42E C43E C44E C45E 0.0 . . . . ?
C42E C47E N7E C48E 180.0 . . . . ?
C42E N5G C6G C39E -172(2) . . . . ?
C42E N5G C6G O5G -8(5) . . . . ?
C43E C42E C47E C46E 0.0 . . . . ?
C43E C42E C47E N7E 180.0 . . . . ?
C43E C42E N5G C6G 16(3) . . . . ?
C43E C44E C45E C46E 0.0 . . . . ?
C44E C45E C46E C47E 0.0 . . . . ?
C44E C45E C46E C50E 180.0 . . . . ?
C45E C46E C47E C42E 0.0 . . . . ?
C45E C46E C47E N7E 180.0 . . . . ?
C45E C46E C50E O2H 6.4(10) . . . . ?
C45E C46E C50E C49E 180.0 . . . . ?
C46E C47E N7E C48E 0.0 . . . . ?
C47E C42E C43E C44E 0.0 . . . . ?
C47E C42E N5G C6G -170(2) . . . . ?
C47E C46E C50E O2H -173.6(10) . . . . ?
C47E C46E C50E C49E 0.0 . . . . ?
C47E N7E C48E C49E 0.0 . . . . ?
C47E N7E C48E C7G -178.7(4) . . . . ?
N7E C48E C49E C50E 0.0 . . . . ?
N7E C48E C7G O6G -153.71(18) . . . . ?
N7E C48E C7G N6G 26.29(18) . . . . ?
C48E C49E C50E O2H 173.7(10) . . . . ?
C48E C49E C50E C46E 0.0 . . . . ?
C49E C48E C7G O6G 27.7(4) . . . . ?
C49E C48E C7G N6G -152.3(4) . . . . ?
C50E C46E C47E C42E 180.0 . . . . ?
C50E C46E C47E N7E 0.0 . . . . ?
C59B C60B C61B C62B 0.0 . . . . ?
C59B C64B N18A C65B 180.0 . . . . ?
C60B C59B C64B C63B 0.0 . . . . ?
C60B C59B C64B N18A 180.0 . . . . ?
C60B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C61B C62B C63B C67B 180.0 . . . . ?
C62B C63B C64B C59B 0.0 . . . . ?
C62B C63B C64B N18A 180.0 . . . . ?
C62B C63B C67B S8D -1.9(13) . . . . ?
C62B C63B C67B C66B 180.0 . . . . ?
C63B C64B N18A C65B 0.0 . . . . ?
C64B C59B C60B C61B 0.0 . . . . ?
C64B C63B C67B S8D 178.1(13) . . . . ?
C64B C63B C67B C66B 0.0 . . . . ?
C64B N18A C65B C19C 179.2(17) . . . . ?
C64B N18A C65B C66B 0.0 . . . . ?
N18A C65B C66B C67B 0.0 . . . . ?
C65B C66B C67B S8D -178.1(13) . . . . ?
C65B C66B C67B C63B 0.0 . . . . ?
C67B C63B C64B C59B 180.0 . . . . ?
C67B C63B C64B N18A 0.0 . . . . ?
C9G C66E C67E C68E 172.8(6) . . . . ?
N5G C42E C43E C44E 173.5(14) . . . . ?
N5G C42E C47E C46E -174.4(12) . . . . ?
N5G C42E C47E N7E 5.6(12) . . . . ?
N18G C69F C70F C71F 170.6(15) . . . . ?
N18G C69F C74F C73F -173.2(11) . . . . ?
N18G C69F C74F N19E 6.8(11) . . . . ?
O8G C9G C66E N8G -168.4(5) . . . . ?
O8G C9G C66E C67E 18.7(5) . . . . ?
C12G N11G C10F C15F -171.3(19) . . . . ?
C12G N11G C10F C11F 18(3) . . . . ?
C12G C7F C8F C9F 173.4(18) . . . . ?
N12G C19F C20F C21F 165.4(17) . . . . ?
C4G N3G C3G O3G -8(5) . . . . ?
C4G N3G C3G C25E -177(3) . . . . ?
C4G C28E C29E C30E 179(3) . . . . ?
C4G C28E N5E C32E -179(2) . . . . ?
C60F N17G C19G O16G 0.00(6) . . . . ?
C60F C61F C62F C63F 0.0 . . . . ?
C60F C65F N18E C66F 180.0 . . . . ?
C61F C60F C65F C64F 0.0 . . . . ?
C61F C60F C65F N18E 180.0 . . . . ?
C61F C62F C63F C64F 0.0 . . . . ?
C62F C63F C64F C65F 0.0 . . . . ?
C62F C63F C64F C68F 180.0 . . . . ?
C63F C64F C65F C60F 0.0 . . . . ?
C63F C64F C65F N18E 180.0 . . . . ?
C63F C64F C68F S7H 4.2(10) . . . . ?
C63F C64F C68F C67F 180.0 . . . . ?
C64F C65F N18E C66F 0.0 . . . . ?
C65F C60F C61F C62F 0.0 . . . . ?
C65F C64F C68F S7H -175.8(10) . . . . ?
C65F C64F C68F C67F 0.0 . . . . ?
C65F N18E C66F C67F 0.0 . . . . ?
C65F N18E C66F C20G -166.2(13) . . . . ?
N18E C66F C67F C68F 0.0 . . . . ?
N18E C66F C20G O17G -165.3(19) . . . . ?
N18E C66F C20G N18G 8(2) . . . . ?
C66F C67F C68F S7H 176.1(9) . . . . ?
C66F C67F C68F C64F 0.0 . . . . ?
C67F C66F C20G O17G 29(3) . . . . ?
C67F C66F C20G N18G -157.0(12) . . . . ?
C68F S7H C15H C16H -95(4) . . . . ?
C68F C64F C65F C60F 180.0 . . . . ?
C68F C64F C65F N18E 0.0 . . . . ?
C38B C39B C40B N15A 0.0 . . . . ?
C38B C39B C40B C16C 180(2) . . . . ?
C39B C38B C37B C36B 0.0 . . . . ?
C39B C40B N15A C36B 0.0 . . . . ?
C39B C40B C16C N14C 165.8(17) . . . . ?
C39B C40B C16C O14C -6(3) . . . . ?
C40B N15A C36B C37B 0.0 . . . . ?
C40B N15A C36B C15C 171.5(16) . . . . ?
N15A C40B C16C N14C -14(3) . . . . ?
N15A C40B C16C O14C 173.5(18) . . . . ?
N15A C36B C37B C38B 0.0 . . . . ?
N15A C36B C15C N13C -15(2) . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C37B C36B C15C N13C 156.3(15) . . . . ?
C3G N3G C4G C28E -177(3) . . . . ?
C3G C25E C26E C27E 168.5(17) . . . . ?
N1G C10E C11E C12E 168.1(14) . . . . ?
C16C N14C C41B C42B 1(3) . . . . ?
C16C N14C C41B C46B -167(2) . . . . ?
C16C C40B N15A C36B -179.9(18) . . . . ?
C78F C75F C76F C77F 174.7(16) . . . . ?
C17H O7H C77F C73F 170.6(16) . . . . ?
C17H O7H C77F C76F 3(2) . . . . ?
N6G C51E C52E C53E 169.6(3) . . . . ?
N15G C42F C43F C44F 171.0(13) . . . . ?
N15G C42F C47F C46F -172.1(12) . . . . ?
N15G C42F C47F N16E 7.9(12) . . . . ?
N4G C33E C34E C35E 164.6(19) . . . . ?
N4G C5G C32E C31E -176.6(19) . . . . ?
N4G C5G C32E N5E -1(3) . . . . ?
C1C C7A C8A C9A -170.0(14) . . . . ?
N13G C28F C29F C30F 171.8(16) . . . . ?
C3D O7D C2D C1D 113(6) . . . . ?
C28E C29E C30E C31E 0.0 . . . . ?
C29E C28E N5E C32E 0.0 . . . . ?
C29E C30E C31E C32E 0.0 . . . . ?
C30E C31E C32E C5G 176(2) . . . . ?
C30E C31E C32E N5E 0.0 . . . . ?
C31E C32E N5E C28E 0.0 . . . . ?
C32E C5G N4G C33E -177(2) . . . . ?
N5E C28E C29E C30E 0.0 . . . . ?
C8C N7C C62A C63A -9(3) . . . . ?
C8C N7C C62A C67A -177(2) . . . . ?
C8C C59A C60A C61A -172(2) . . . . ?
C11C C7B C8B C9B -168(2) . . . . ?
C11C N10C C10B C11B -6(3) . . . . ?
C11C N10C C10B C15B 177(2) . . . . ?
N1E C1E C2E C3E 170.4(17) . . . . ?
C15G C34F C35F C36F 173.6(16) . . . . ?
C7G C48E C49E C50E 178.5(5) . . . . ?
N10C C10B C11B C12B -176.9(14) . . . . ?
N10C C10B C15B C14B 177.3(12) . . . . ?
N10C C10B C15B N12A -2.7(12) . . . . ?
C79F O4E C78F O3E 2(4) . . . . ?
C79F O4E C78F C75F 173(2) . . . . ?
C74A C75A N10A C71A 0.0 . . . . ?
C74A C75A C10C N9C 160(3) . . . . ?
C74A C75A C10C O9C -9(3) . . . . ?
C75A C74A C73A C72A 0.0 . . . . ?
C75A N10A C71A C72A 0.0 . . . . ?
C75A N10A C71A C82 -178.2(16) . . . . ?
N10A C75A C10C N9C -20(4) . . . . ?
N10A C75A C10C O9C 171.7(17) . . . . ?
N10A C71A C72A C73A 0.0 . . . . ?
N10A C71A C82 N20 -23(2) . . . . ?
C71A C72A C73A C74A 0.0 . . . . ?
C72A C71A C82 N20 158.8(16) . . . . ?
C73A C74A C75A N10A 0.0 . . . . ?
C73A C74A C75A C10C -180(2) . . . . ?
C78B O4A C77B O3A 19(4) . . . . ?
C78B O4A C77B C74B 179(2) . . . . ?
C19D O6D C76B C75B 22(2) . . . . ?
C19D O6D C76B C72B -160.3(17) . . . . ?
C3 N12C C28B C32B -176(2) . . . . ?
C3 N12C C28B C29B -8(3) . . . . ?
C3 C25B C26B C27B -178.8(19) . . . . ?
C9D S6D C27B C26B -2.2(18) . . . . ?
C9D S6D C27B C23B -179.8(16) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C10B C15B N12A C16B 180.0 . . . . ?
C11B C10B C15B C14B 0.0 . . . . ?
C11B C10B C15B N12A 180.0 . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C12B C13B C14B C18B 180.0 . . . . ?
C13B C14B C15B C10B 0.0 . . . . ?
C13B C14B C15B N12A 180.0 . . . . ?
C13B C14B C18B O3D -2.1(11) . . . . ?
C13B C14B C18B C17B 180.0 . . . . ?
C14B C15B N12A C16B 0.0 . . . . ?
C15B C10B C11B C12B 0.0 . . . . ?
C15B C14B C18B O3D 177.9(11) . . . . ?
C15B C14B C18B C17B 0.0 . . . . ?
C15B N12A C16B C12C 169.6(15) . . . . ?
C15B N12A C16B C17B 0.0 . . . . ?
N12A C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B O3D -177.5(13) . . . . ?
C16B C17B C18B C14B 0.0 . . . . ?
C18B C14B C15B C10B 180.0 . . . . ?
C18B C14B C15B N12A 0.0 . . . . ?
C20G N18G C69F C70F 9(2) . . . . ?
C20G N18G C69F C74F -179.5(15) . . . . ?
C20G C66F C67F C68F 164.3(15) . . . . ?
N8G C66E C67E C68E 0.0 . . . . ?
N8G C65E C60E C61E 180.0 . . . . ?
N8G C65E C60E N7G 3.4(14) . . . . ?
C66E N8G C65E C64E 0.0 . . . . ?
C66E N8G C65E C60E 180.0 . . . . ?
C66E C67E C68E Se4 171.8(7) . . . . ?
C66E C67E C68E C64E 0.0 . . . . ?
C67E C68E C64E C65E 0.0 . . . . ?
C67E C68E C64E C63E 180.0 . . . . ?
C68E C64E C65E N8G 0.0 . . . . ?
C68E C64E C65E C60E 180.0 . . . . ?
C68E C64E C63E C62E 180.0 . . . . ?
C64E C65E C60E C61E 0.0 . . . . ?
C64E C65E C60E N7G -176.6(14) . . . . ?
C65E N8G C66E C9G -173.1(5) . . . . ?
C65E N8G C66E C67E 0.0 . . . . ?
C65E C64E C63E C62E 0.0 . . . . ?
C65E C60E C61E C62E 0.0 . . . . ?
C65E C60E N7G C8G 178(3) . . . . ?
C60E C61E C62E C63E 0.0 . . . . ?
C61E C60E N7G C8G 1(5) . . . . ?
C61E C62E C63E C64E 0.0 . . . . ?
C63E C64E C65E N8G 180.0 . . . . ?
C63E C64E C65E C60E 0.0 . . . . ?
N11E C7F C8F C9F 0.0 . . . . ?
N11E C6F C1F C2F 180.0 . . . . ?
N11E C6F C1F N10G 6.0(11) . . . . ?
C7F N11E C6F C5F 0.0 . . . . ?
C7F N11E C6F C1F 180.0 . . . . ?
C7F C8F C9F S9 -177.9(11) . . . . ?
C7F C8F C9F C5F 0.0 . . . . ?
C8F C9F C5F C6F 0.0 . . . . ?
C8F C9F C5F C4F 180.0 . . . . ?
C9F C5F C6F N11E 0.0 . . . . ?
C9F C5F C6F C1F 180.0 . . . . ?
C9F C5F C4F C3F 180.0 . . . . ?
C5F C6F C1F C2F 0.0 . . . . ?
C5F C6F C1F N10G -174.0(11) . . . . ?
C6F N11E C7F C12G -173.9(17) . . . . ?
C6F N11E C7F C8F 0.0 . . . . ?
C6F C5F C4F C3F 0.0 . . . . ?
C6F C1F C2F C3F 0.0 . . . . ?
C6F C1F N10G C11G -175.3(6) . . . . ?
C1F C2F C3F C4F 0.0 . . . . ?
C2F C1F N10G C11G 11.1(11) . . . . ?
C2F C3F C4F C5F 0.0 . . . . ?
C4F C5F C6F N11E 180.0 . . . . ?
C4F C5F C6F C1F 0.0 . . . . ?
N10G C11G C73E C72E -175.9(8) . . . . ?
N10G C11G C73E N10E 6.2(13) . . . . ?
N10G C1F C2F C3F 173.3(12) . . . . ?
C2C C16A C17A C18A -167(2) . . . . ?
C2C N2C C20A C25A 179(3) . . . . ?
C2C N2C C20A C21A -16(4) . . . . ?
N2G C19E C20E C21E 174.4(16) . . . . ?
N7G C8G C57E N8E 15(4) . . . . ?
N7G C8G C57E C58E -163(2) . . . . ?
N7G C60E C61E C62E 176.7(14) . . . . ?
C13D S7D C49B C45B -177.6(17) . . . . ?
C13D S7D C49B C48B 4.4(19) . . . . ?
C5C N4C C34A C35A -3(3) . . . . ?
C5C N4C C34A C40A -174(2) . . . . ?
C5C C33A N5A C29A -177.7(15) . . . . ?
C5C C33A C32A C31A 177.5(16) . . . . ?
C15C C36B C37B C38B -170.6(17) . . . . ?
O10D C15D C16D O1YY -137(7) . . . . ?
C12D O9D C3EE Cl7 -161(7) . . . 1_556 ?
C42F C43F C44F C45F 0.0 . . . . ?
C42F C47F N16E C48F 180.0 . . . . ?
C43F C42F C47F C46F 0.0 . . . . ?
C43F C42F C47F N16E 180.0 . . . . ?
C43F C44F C45F C46F 0.0 . . . . ?
C44F C45F C46F C47F 0.0 . . . . ?
C44F C45F C46F C6 180.0 . . . . ?
C45F C46F C47F C42F 0.0 . . . . ?
C45F C46F C47F N16E 180.0 . . . . ?
C45F C46F C6 S6H 18.0(10) . . . . ?
C45F C46F C6 C49F 180.0 . . . . ?
C46F C47F N16E C48F 0.0 . . . . ?
C47F C42F C43F C44F 0.0 . . . . ?
C47F C46F C6 S6H -162.0(10) . . . . ?
C47F C46F C6 C49F 0.0 . . . . ?
C47F N16E C48F C18G -173.4(12) . . . . ?
C47F N16E C48F C49F 0.0 . . . . ?
N16E C48F C49F C6 0.0 . . . . ?
C48F C49F C6 S6H 162.9(9) . . . . ?
C48F C49F C6 C46F 0.0 . . . . ?
C6 C46F C47F C42F 180.0 . . . . ?
C6 C46F C47F N16E 0.0 . . . . ?
C10D O8D C11D C12D -167(3) . . . . ?
C15H S7H C68F C64F -163.2(12) . . . . ?
C15H S7H C68F C67F 20.8(14) . . . . ?
O9D C12D C11D O8D -153(3) . . . . ?
C50B N15C C17C O15C -33(4) . . . . ?
C50B N15C C17C C47B 170.4(19) . . . . ?
C50B C51B C52B C53B 0.0 . . . . ?
C50B C55B N17A C56B 180.0 . . . . ?
C51B C50B C55B C54B 0.0 . . . . ?
C51B C50B C55B N17A 180.0 . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C52B C53B C54B C58B 180.0 . . . . ?
C53B C54B C55B C50B 0.0 . . . . ?
C53B C54B C55B N17A 180.0 . . . . ?
C53B C54B C58B O5D 2.0(13) . . . . ?
C53B C54B C58B C57B 180.0 . . . . ?
C54B C55B N17A C56B 0.0 . . . . ?
C55B C50B C51B C52B 0.0 . . . . ?
C55B C54B C58B O5D -178.0(13) . . . . ?
C55B C54B C58B C57B 0.0 . . . . ?
C55B N17A C56B C18C -177.9(13) . . . . ?
C55B N17A C56B C57B 0.0 . . . . ?
N17A C56B C57B C58B 0.0 . . . . ?
C56B C18C N16C C59B -175.5(17) . . . . ?
C56B C57B C58B O5D 178.1(13) . . . . ?
C56B C57B C58B C54B 0.0 . . . . ?
C58B C54B C55B C50B 180.0 . . . . ?
C58B C54B C55B N17A 0.0 . . . . ?
C69F N18G C20G O17G 2(4) . . . . ?
C69F N18G C20G C66F -169.9(15) . . . . ?
C69F C70F C71F C72F 0.0 . . . . ?
C69F C74F N19E C75F 180.0 . . . . ?
C70F C69F C74F C73F 0.0 . . . . ?
C70F C69F C74F N19E 180.0 . . . . ?
C70F C71F C72F C73F 0.0 . . . . ?
C71F C72F C73F C74F 0.0 . . . . ?
C71F C72F C73F C77F 180.0 . . . . ?
C72F C73F C74F C69F 0.0 . . . . ?
C72F C73F C74F N19E 180.0 . . . . ?
C72F C73F C77F O7H 12.6(14) . . . . ?
C72F C73F C77F C76F 180.0 . . . . ?
C73F C74F N19E C75F 0.0 . . . . ?
C74F C69F C70F C71F 0.0 . . . . ?
C74F C73F C77F O7H -167.4(14) . . . . ?
C74F C73F C77F C76F 0.0 . . . . ?
C74F N19E C75F C78F -175.3(14) . . . . ?
C74F N19E C75F C76F 0.0 . . . . ?
N19E C75F C76F C77F 0.0 . . . . ?
C75F C76F C77F O7H 168.4(13) . . . . ?
C75F C76F C77F C73F 0.0 . . . . ?
C77F O7H C17H C18H 174.0(18) . . . . ?
C77F C73F C74F C69F 180.0 . . . . ?
C77F C73F C74F N19E 0.0 . . . . ?
C19G C57F C58F C59F 174.9(7) . . . . ?
C19G N17G C60F C61F 13.2(7) . . . . ?
C19G N17G C60F C65F -177.6(6) . . . . ?
C11D O8D C10D C9D 178(3) . . . . ?
C11D C12D O9D C3EE 159(5) . . . . ?
C69E C10G N9G C9G 180.00(6) . . . . ?
C69E C70E C71E C72E 0.0 . . . . ?
C70E C69E N10E C73E 0.0 . . . . ?
C70E C71E C72E C73E 0.0 . . . . ?
C71E C72E C73E C11G -178.0(15) . . . . ?
C71E C72E C73E N10E 0.0 . . . . ?
C72E C73E N10E C69E 0.0 . . . . ?
C73E C11G N10G C1F -177.4(14) . . . . ?
N10E C69E C70E C71E 0.0 . . . . ?
O7D C3D C4D O1Z 22(9) . . . . ?
S2D C1TY C2TY O1TY 135(4) . . . . ?
C10C N9C C1B C2B -3(4) . . . . ?
C10C N9C C1B C6B -169(3) . . . . ?
C10C C75A N10A C71A 179.8(16) . . . . ?
C6G C39E C40E C41E 169(2) . . . . ?
C13G C16F C17F C18F -172.1(19) . . . . ?
C1H S1H C18E C17E 13.0(18) . . . . ?
C1H S1H C18E C14E -170.0(16) . . . . ?
C1H C4GG O22 C5GG 127(4) . . . . ?
C6C C41A C42A C43A -175.9(17) . . . . ?
N5C C44A C45A C46A -171.0(13) . . . . ?
N5C C44A C49A C48A 172.4(11) . . . . ?
N5C C44A C49A N7A -7.6(11) . . . . ?
C4D C3D O7D C2D 98(6) . . . . ?
C5H S3H C59E C58E 10(3) . . . . ?
C5H S3H C59E C55E -177(3) . . . . ?
C8H C9H O9H C10H 167(4) . . . . ?
C8H S5H C27F C26F 4.8(18) . . . . ?
C8H S5H C27F C23F -176.6(16) . . . . ?
C4H S2H C41E C40E 3.9(15) . . . . ?
C4H S2H C41E C37E -179.7(13) . . . . ?
C16D C15D O10D C14D 50(10) . . . . ?
C2D C1D S10 C18A -143(6) . . . . ?
C81 C68A C69A C70A -171.5(17) . . . . ?
C81 N20 C82 C71A 176(2) . . . . ?
C82 C71A C72A C73A 178.1(17) . . . . ?
C82 N20 C81 C68A -178(2) . . . . ?
C82 N20 C81 O21 8(4) . . . . ?
C5GG C6GG O3GG C85 -76(6) . . . . ?
C6GG C5GG O22 C4GG -78(5) . . . . ?
O22 C5GG C6GG O3GG 99(4) . . . . ?
C2RE C4RT O2EE C5YU -153(6) . . . . ?
S10 C1D C2D O7D -148(5) . . . . ?
C87 C1TR S6H C6 66(3) . . . . ?
C90 C84 C83 O4D 162(3) . . . . ?
C91 C84 C83 O4D -80(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
_chemical_properties_physical    Air-sensitive
