####################################################################### 
# 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_861
_database_code_depnum_ccdc_archive 'CCDC 2209189'
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             2022-08-28
_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(C159 H148 N26 O25 Se), 23.74(C H Cl3)'
_chemical_formula_sum            'C341.74 H319.74 Cl71.21 N52 O50 Se2'
_chemical_formula_weight         8637.59
_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'
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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   26.6435(7)
_cell_length_b                   27.0228(7)
_cell_length_c                   30.0865(7)
_cell_angle_alpha                87.1927(19)
_cell_angle_beta                 68.158(2)
_cell_angle_gamma                84.410(2)
_cell_volume                     20009.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.04
_cell_measurement_theta_min      1.81
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    5.203
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.373
_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    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             8826
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            127174
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        50.434
_diffrn_reflns_theta_max         50.434
_diffrn_reflns_theta_min         1.793
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25187
_reflns_number_total             41251
_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.
;
_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         3.299
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.347
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3074
_refine_ls_number_reflns         41251
_refine_ls_number_restraints     657
_refine_ls_R_factor_all          0.2765
_refine_ls_R_factor_gt           0.2341
_refine_ls_restrained_S_all      2.332
_refine_ls_shift/su_max          0.001
_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          0.5699
_refine_ls_wR_factor_ref         0.6040
_refine_special_details          ?
_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
 C3_1-C4_1 = O1_1-C2_1
 C3_2-C4_2 = O1_2-C2_2
 C3_3-C4_3 = O1_3-C2_3
 C3_4-C4_4 = O1_4-C2_4
 C3_5-C4_5 = O1_5-C2_5
 C3_6-C4_6 = O1_6-C2_6
 C3_7-C4_7 = O1_7-C2_7
 C3_8-C4_8 = O1_8-C2_8
 C3_9-C4_9 = O1_9-C2_9
 C3_10-C4_10 = O1_10-C2_10
 C3_11-C4_11 = O1_11-C2_11
 C3_12-C4_12 = O1_12-C2_12
 C3_13-C4_13 = O1_13-C2_13
 C3_14-C4_14 = O1_14-C2_14
 2.5 with sigma of 0.02
 C1CL_15-Cl1_15 = C1CL_15-Cl2_15 = C1CL_15-Cl3_15
 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_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
 C1CL_29-Cl1_29 = C1CL_29-Cl2_29 = C1CL_29-Cl3_29
 C1CL_30-Cl1_30 = C1CL_30-Cl2_30 = C1CL_30-Cl3_30
 C1CL_31-Cl1_31 = C1CL_31-Cl2_31 = C1CL_31-Cl3_31
 C1CL_32-Cl1_32 = C1CL_32-Cl2_32 = C1CL_32-Cl3_32
 C1CL_33-Cl1_33 = C1CL_33-Cl2_33 = C1CL_33-Cl3_33
 C1CL_34-Cl1_34 = C1CL_34-Cl2_34 = C1CL_34-Cl3_34
 C1CL_35-Cl1_35 = C1CL_35-Cl2_35 = C1CL_35-Cl3_35
 C1CL_36-Cl1_36 = C1CL_36-Cl2_36 = C1CL_36-Cl3_36
 C1CL_37-Cl1_37 = C1CL_37-Cl2_37 = C1CL_37-Cl3_37
 C1CL_38-Cl1_38 = C1CL_38-Cl2_38 = C1CL_38-Cl3_38
 C1CL_39-Cl1_39 = C1CL_39-Cl2_39 = C1CL_39-Cl3_39
 C1CL_40-Cl1_40 = C1CL_40-Cl2_40 = C1CL_40-Cl3_40
 C1CL_41-Cl1_41 = C1CL_41-Cl2_41 = C1CL_41-Cl3_41
 C1CL_42-Cl1_42 = C1CL_42-Cl2_42 = C1CL_42-Cl3_42
 C1CL_43-Cl1_43 = C1CL_43-Cl2_43 = C1CL_43-Cl3_43
 C1CL_44-Cl1_44 = C1CL_44-Cl2_44 = C1CL_44-Cl3_44
 C1CL_45-Cl1_45 = C1CL_45-Cl2_45 = C1CL_45-Cl3_45
 C1CL_46-Cl1_46 = C1CL_46-Cl2_46 = C1CL_46-Cl3_46
 C1CL_47-Cl1_47 = C1CL_47-Cl2_47 = C1CL_47-Cl3_47
 C1CL_48-Cl1_48 = C1CL_48-Cl2_48 = C1CL_48-Cl3_48
 C1CL_49-Cl1_49 = C1CL_49-Cl2_49 = C1CL_49-Cl3_49
 C1CL_50-Cl1_50 = C1CL_50-Cl2_50 = C1CL_50-Cl3_50
 C1CL_52-Cl1_52 = C1CL_52-Cl2_52 = C1CL_52-Cl3_52
 C1CL_53-Cl1_53 = C1CL_53-Cl2_53 = C1CL_53-Cl3_53
 C1CL_54-Cl1_54 = C1CL_54-Cl2_54 = C1CL_54-Cl3_54
 C1CL_55-Cl1_55 = C1CL_55-Cl2_55 = C1CL_55-Cl3_55
 1.755 with sigma of 0.001
 Cl1_15-Cl2_15 = Cl2_15-Cl3_15 = Cl3_15-Cl1_15
 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_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
 Cl1_29-Cl2_29 = Cl2_29-Cl3_29 = Cl3_29-Cl1_29
 Cl1_30-Cl2_30 = Cl2_30-Cl3_30 = Cl3_30-Cl1_30
 Cl1_31-Cl2_31 = Cl2_31-Cl3_31 = Cl3_31-Cl1_31
 Cl1_32-Cl2_32 = Cl2_32-Cl3_32 = Cl3_32-Cl1_32
 Cl1_33-Cl2_33 = Cl2_33-Cl3_33 = Cl3_33-Cl1_33
 Cl1_34-Cl2_34 = Cl2_34-Cl3_34 = Cl3_34-Cl1_34
 Cl1_35-Cl2_35 = Cl2_35-Cl3_35 = Cl3_35-Cl1_35
 Cl1_36-Cl2_36 = Cl2_36-Cl3_36 = Cl3_36-Cl1_36
 Cl1_37-Cl2_37 = Cl2_37-Cl3_37 = Cl3_37-Cl1_37
 Cl1_38-Cl2_38 = Cl2_38-Cl3_38 = Cl3_38-Cl1_38
 Cl1_39-Cl2_39 = Cl2_39-Cl3_39 = Cl3_39-Cl1_39
 Cl1_40-Cl2_40 = Cl2_40-Cl3_40 = Cl3_40-Cl1_40
 Cl1_41-Cl2_41 = Cl2_41-Cl3_41 = Cl3_41-Cl1_41
 Cl1_42-Cl2_42 = Cl2_42-Cl3_42 = Cl3_42-Cl1_42
 Cl1_43-Cl2_43 = Cl2_43-Cl3_43 = Cl3_43-Cl1_43
 Cl1_44-Cl2_44 = Cl2_44-Cl3_44 = Cl3_44-Cl1_44
 Cl1_45-Cl2_45 = Cl2_45-Cl3_45 = Cl3_45-Cl1_45
 Cl1_46-Cl2_46 = Cl2_46-Cl3_46 = Cl3_46-Cl1_46
 Cl1_47-Cl2_47 = Cl2_47-Cl3_47 = Cl3_47-Cl1_47
 Cl1_48-Cl2_48 = Cl2_48-Cl3_48 = Cl3_48-Cl1_48
 Cl1_49-Cl2_49 = Cl2_49-Cl3_49 = Cl3_49-Cl1_49
 Cl1_50-Cl2_50 = Cl2_50-Cl3_50 = Cl3_50-Cl1_50
 Cl1_52-Cl2_52 = Cl2_52-Cl3_52 = Cl3_52-Cl1_52
 Cl1_53-Cl2_53 = Cl2_53-Cl3_53 = Cl3_53-Cl1_53
 Cl1_54-Cl2_54 = Cl2_54-Cl3_54 = Cl3_54-Cl1_54
 Cl1_55-Cl2_55 = Cl2_55-Cl3_55 = Cl3_55-Cl1_55
 2.885 with sigma of 0.001
 O1_1-C1_1
 O1_2-C1_2
 O1_3-C1_3
 O1_4-C1_4
 O1_5-C1_5
 O1_6-C1_6
 O1_7-C1_7
 O1_8-C1_8
 O1_9-C1_9
 O1_10-C1_10
 O1_11-C1_11
 O1_12-C1_12
 O1_13-C1_13
 O1_14-C1_14
 1.407 with sigma of 0.001
 C1_1-C2_1
 C1_2-C2_2
 C1_3-C2_3
 C1_4-C2_4
 C1_5-C2_5
 C1_6-C2_6
 C1_7-C2_7
 C1_8-C2_8
 C1_9-C2_9
 C1_10-C2_10
 C1_11-C2_11
 C1_12-C2_12
 C1_13-C2_13
 C1_14-C2_14
 1.503 with sigma of 0.001
 C2_1-C3_1 = C2_1-C4_1
 C2_2-C3_2 = C2_2-C4_2
 C2_3-C3_3 = C2_3-C4_3
 C2_4-C3_4 = C2_4-C4_4
 C2_5-C3_5 = C2_5-C4_5
 C2_6-C3_6 = C2_6-C4_6
 C2_7-C3_7 = C2_7-C4_7
 C2_8-C3_8 = C2_8-C4_8
 C2_9-C3_9 = C2_9-C4_9
 C2_10-C3_10 = C2_10-C4_10
 C2_11-C3_11 = C2_11-C4_11
 C2_12-C3_12 = C2_12-C4_12
 C2_13-C3_13 = C2_13-C4_13
 C2_14-C3_14 = C2_14-C4_14
 1.51 with sigma of 0.001
 C125-C124 = C126-C124
 1.51 with sigma of 0.002
 C124-C123
 1.51 with sigma of 0.002
 N15-C123
 1.4 with sigma of 0.002
 C127-C124
 1.51 with sigma of 0.002
 C3_1-O1_1 = C2_14-O1_14
 2.5 with sigma of 0.02
 C4_10-C1_10
 2.5 with sigma of 0.02
 C4G-C3G
 2.5 with sigma of 0.02
 C9E-O1_14
 2.5 with sigma of 0.02
 C6E-O1_14
 2.5 with sigma of 0.02
 C3_14-C1_14
 2.5 with sigma of 0.02
 N15-C124
 2.5 with sigma of 0.02
 O232-C123
 1.25 with sigma of 0.002
 C4_14-C1_14
 2.5 with sigma of 0.02
 C3_1-C1_1
 2.5 with sigma of 0.02
 C4_1-C1_1
 2.5 with sigma of 0.02
3. Restrained planarity
 N15, C123, O232, C124
 with sigma of 0.001
4. Rigid bond restraints
 C18D, C10D, C14D, C13D, C17D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18A, C4B, C10A, C13A, C14A, C17A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15A, C16A, C111, C19A, C2B, C6B, C22A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N10F, C13F, C9F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C24D, C25D, C27D, C26D, C23D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6D, C7D, C8D, C14F, C9D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C72D, C60D, C69D, O1H, C14B, C63D, C73D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C95A, C73A, C69A, C92A, C70A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C74A, C17D, C14D, C18D, C77A, C16D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C79D, C80D, C82D, C81D, C78D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2B, C5B, C47A, C50A, C48A, C49A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1F, C45A, C29A, C42A, N5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59D, C55D, C56D, C57D, C58D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4A, C5A, C8A, C1A, N15, C9A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32A, C27A, C23A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8E, C7E, C6E, C5E, C2E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C23A, C26A, C19A, C27A, C22A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2F, C3F, C7F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28A, C32A, C31A, C29A, N5A, C30A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4A, C6A, C8A, C2A, C9A, C1A, C7A, C5A, N2A, C3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C57D, C53D, C51D, C55D, N7D, C59D, C52D, C58D, C54D, C56D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C95D, C99D, C97D, C96D, C93D, C92D, N12D, C94D, C98D, C1E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7E, C6E, C2E, C5E, C3E, C4E, N13D, C8E, C9E, C10E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27A, N4A, C25A, C22A, C20A, C21A, C26A, C19A, C24A, C23A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1H, C2D, C8D, N1D, C4D, C5D, C1D, C6D, C3D, C9D, C7D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C79A, C76A, C74A, C80A, C75A, C78A, C82A, C77A, N11A, C81A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C57D, C51D, C53D, C55D, N7D, C59D, C54D, C58D, C52D, C56D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C68D, N8D, C66D, C63D, C61D, C62D, C67D, C60D, C65D, C64D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N14A, C102, C104, C108, C109, C107, C103, C106, C101, C105
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C50D, N6D, C48D, C45D, C43D, C44D, C49D, C42D, C47D, C46D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C39D, C35D, C33D, C37D, N5D, C41D, C34D, C40D, C36D, C38D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N4D, C29D, C30D, C32D, C28D, C31D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N9D, C70D, C71D, C73D, C69D, C72D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(Cl3_29) = Uanis(Cl3_40) = Uanis(Cl1_40) = Uanis(Cl2_29) = Uanis(Cl1_29) =
Uanis(Cl2_40)
Uiso(C1CL_40) = Uiso(C1CL_29)
Uiso(C1CL_43) = Uiso(C1CL_55) = Uiso(C1CL_19) = Uiso(C1CL_54) = Uiso(C1CL_30)
Uiso(C1CL_19) = Uiso(C1CL_55) = Uiso(C1CL_54) = Uiso(C1CL_30)
Uanis(Cl1_54) = Uanis(Cl1_30) = Uanis(Cl3_54) = Uanis(Cl2_54) = Uanis(Cl3_30)
Uanis(Cl3_54) = Uanis(Cl1_54) = Uanis(Cl2_54)
Uanis(Cl3_49) = Uanis(Cl2_49) = Uanis(Cl2_50) = Uanis(Cl1_50) = Uanis(Cl3_50) =
Uanis(Cl1_49) = Uanis(Cl1_44) = Uanis(Cl2_44) = Uanis(Cl3_44)
Uiso(Cl1_47) = Uiso(Cl3_47) = Uiso(Cl2_47)
Uanis(Cl1_35) = Uanis(Cl2_35) = Uanis(Cl3_35)
Uiso(C4_10) = Uiso(O1_10) = Uiso(C1_10) = Uiso(C3_10) = Uiso(C2_10)
Uanis(Cl2_43) = Uanis(Cl3_43) = Uanis(Cl1_43)
Uanis(Cl3_53) = Uanis(Cl1_26) = Uanis(Cl2_26) = Uanis(Cl3_26) = Uanis(Cl2_53) =
Uanis(Cl1_53)
Uanis(Cl2_54) = Uanis(Cl3_54) = Uanis(Cl1_54)
Uiso(C1CL_52) = Uiso(C1CL_35)
Uiso(C1CL_33) = Uiso(C1CL_48)
Uiso(Cl3_45) = Uiso(Cl1_45) = Uiso(Cl2_45)
Uiso(Cl3_42) = Uiso(Cl2_42) = Uiso(Cl1_42) = Uiso(Cl1_45) = Uiso(Cl2_45) =
Uiso(Cl3_45)
Uanis(Cl2_55) = Uanis(Cl2_19) = Uanis(Cl1_55) = Uanis(Cl3_19) = Uanis(Cl3_55) =
Uanis(Cl1_19)
Uanis(Cl3_33) = Uanis(Cl1_48) = Uanis(Cl1_33) = Uanis(Cl2_33) = Uanis(Cl2_48) =
Uanis(Cl3_48)
Uiso(C1CL_55) = Uiso(C1CL_19)
Uanis(Cl1_35) = Uanis(Cl1_52) = Uanis(Cl2_35) = Uanis(Cl2_52) = Uanis(Cl3_35) =
Uanis(Cl3_52)
Uanis(Cl3_39) = Uanis(Cl2_27) = Uanis(Cl2_39) = Uanis(Cl1_27) = Uanis(Cl1_39) =
Uanis(Cl3_27)
Uiso(Cl2_41) = Uiso(Cl1_41) = Uiso(Cl3_41)
Uanis(C1CL_27) = Uanis(C1CL_39)
Uiso(C1CL_49) = Uiso(C1CL_44) = Uiso(C1CL_50)
Uiso(C2_3) = Uiso(C3_3) = Uiso(C4_3) = Uiso(O1_3) = Uiso(C1_3)
Uiso(C2_1) = Uiso(C3_1) = Uiso(C4_1) = Uiso(O1_1) = Uiso(C1_1)
Uanis(Cl3_32) = Uanis(Cl2_32) = Uanis(Cl1_32)
Uanis(Cl3_28) = Uanis(Cl2_28) = Uanis(Cl1_28)
Uanis(Cl3_34) = Uanis(Cl2_34) = Uanis(Cl1_34)
Uanis(Cl2_43) = Uanis(Cl3_43) = Uanis(Cl1_43) = Uanis(Cl2_30)
Uiso(C1_2) = Uiso(C2_2) = Uiso(C3_2) = Uiso(O1_2) = Uiso(C4_2)
Uiso(C3_5) = Uiso(C1_5) = Uiso(C2_5) = Uiso(O1_5) = Uiso(C4_5)
Uiso(N15) = Uiso(C123) = Uiso(C127) = Uiso(C124) = Uiso(C126) = Uiso(C125) =
Uiso(O232)
Uanis(C4G) = Uanis(C120) = Uanis(C3G) = Uanis(C2G)
Uanis(C59D) = Uanis(N7D) = Uanis(C57D) = Uanis(C54D) = Uanis(C52D) =
Uanis(C53D) = Uanis(C58D) = Uanis(C51D) = Uanis(C56D) = Uanis(C55D)
Uiso(C4_12) = Uiso(O1_12) = Uiso(C1_12) = Uiso(C2_12) = Uiso(C3_12)
Uanis(C36A) = Uanis(C38A) = Uanis(C40A) = Uanis(C35A) = Uanis(N6A) =
Uanis(C33A) = Uanis(C39A) = Uanis(C34A) = Uanis(C41A) = Uanis(C37A)
Uanis(C91A) = Uanis(N12A) = Uanis(C89A) = Uanis(C84A) = Uanis(C86A) =
Uanis(C85A) = Uanis(C88A) = Uanis(C87A) = Uanis(C90A) = Uanis(C83A)
Uanis(O8B) = Uanis(C9B) = Uanis(N8B) = Uanis(C10B)
Uanis(C78D) = Uanis(C81D) = Uanis(C79D) = Uanis(C76D) = Uanis(C74D) =
Uanis(C75D) = Uanis(N10D) = Uanis(C82D) = Uanis(C80D) = Uanis(C77D)
Uanis(C16A) = Uanis(C12A) = Uanis(C10A) = Uanis(C14A) = Uanis(N3A) =
Uanis(C18A) = Uanis(C11A) = Uanis(C17A) = Uanis(C13A) = Uanis(C15A)
Uanis(C2F) = Uanis(O2F) = Uanis(N2F)
Uanis(C59A) = Uanis(C56A) = Uanis(C58A) = Uanis(C54A) = Uanis(C52A) =
Uanis(C53A) = Uanis(N8A) = Uanis(C51A) = Uanis(C57A) = Uanis(C55A)
Uanis(C11B) = Uanis(N9B) = Uanis(O9B)
Uiso(O1_14) = Uiso(C1_14) = Uiso(C2_14) = Uiso(C3_14) = Uiso(C4_14)
Uiso(C1_11) = Uiso(C2_11) = Uiso(C3_11) = Uiso(C4_11)
Uanis(C6E) = Uanis(N13D) = Uanis(C9E) = Uanis(C2E) = Uanis(C4E) = Uanis(C3E) =
Uanis(C10E) = Uanis(C5E) = Uanis(C8E) = Uanis(C7E)
Uanis(C7G) = Uanis(O3G) = Uanis(C6G) = Uanis(O2G)
6. Others
 1*[Sof(Cl1)+Sof(Cl2)+Sof(Cl3)+Sof(C1CL)]+1*[Sof(C1CL)+Sof(Cl1)+Sof(Cl3)+
 Sof(Cl2)]+1*[Sof(C1CL)+Sof(Cl1)+Sof(Cl2)+Sof(Cl3)]=1 with esd of 0.001
 Sof(Cl1)=Sof(C1CL)=Sof(Cl3)=Sof(Cl2)=Sof(C1CL)=Sof(Cl2)=Sof(Cl3)=Sof(Cl1)=1-
 FVAR(1)
 Sof(C1CL)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C1CL)=
 FVAR(1)
 Sof(Cl1)=Sof(Cl3)=Sof(Cl2)=Sof(C1CL)=Sof(Cl3)=Sof(Cl2)=Sof(Cl1)=Sof(C1CL)=
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C1CL)=1-FVAR(2)
 Sof(C4)=Sof(C1CL)=Sof(Cl1)=Sof(Cl3)=Sof(Cl2)=Sof(Cl3)=Sof(C1CL)=Sof(Cl1)=
 Sof(Cl2)=FVAR(2)
 Sof(Cl3)=Sof(C1CL)=Sof(Cl2)=Sof(Cl1)=1-FVAR(3)
 Sof(Cl1)=Sof(C1CL)=Sof(Cl2)=Sof(Cl3)=FVAR(3)
 Sof(Cl1)=Sof(C1CL)=Sof(Cl3)=Sof(Cl2)=1-FVAR(4)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C1CL)=FVAR(4)
 Sof(Cl3)=Sof(C1CL)=Sof(Cl2)=Sof(Cl1)=1-FVAR(5)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C1CL)=FVAR(5)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C1CL)=FVAR(6)
 Sof(C1CL)=Sof(Cl1)=Sof(Cl3)=Sof(Cl2)=FVAR(7)
 Sof(C1CL)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=FVAR(8)
 Sof(Cl1)=Sof(C1CL)=Sof(Cl3)=Sof(Cl2)=1-FVAR(9)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C1CL)=FVAR(9)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C1CL)=1-FVAR(10)
 Sof(C1CL)=Sof(Cl1)=Sof(Cl3)=Sof(Cl2)=FVAR(10)
7.a Secondary CH2 refined with riding coordinates:
 C10F(H10A,H10B), C10B(H10D,H10E), C4F(H4FA,H4FB), C4B(H4BA,H4BB)
7.b Aromatic/amide H refined with riding coordinates:
 N8F(H8F), N6B(H6B), N3F(H3F), N5F(H5F), N8B(H8B), N11B(H11B), N3B(H3B),
 C43D(H43D), C44D(H44D), C45D(H45D), C48D(H48D), N11F(H11F), N9F(H9F),
 N10B(H10C), N10F(H10F), C72A(H72A), C71A(H71A), C70A(H70A), C93A(H93A),
 C94A(H94A), C95A(H95A), C98A(H98A), N9B(H9B), C52A(H52A), C53A(H53A),
 C54A(H54A), C57A(H57A), N5B(H5B), N4F(H4F), C84D(H84D), C85D(H85D), C86D(H86D),
  C89D(H89D), N7B(H7B), N12B(H12B), C34D(H34D), C35D(H35D), C36D(H36D),
 C39D(H39D), C84A(H84A), C85A(H85A), C86A(H86A), C89A(H89A), N2F(H2F),
 C102(H102), C103(H103), C104(H104), C107(H107), N4B(H4B), C20D(H20D),
 C21D(H21D), C22D(H22D), C25D(H25D), C34A(H34A), C35A(H35A), C36A(H36A),
 C39A(H39A), C93D(H93D), C94D(H94D), C95D(H95D), C98D(H98D), N1B(H1B),
 C11D(H11D), C12D(H12D), C13D(H13D), C16D(H16D), C75A(H75A), C76A(H76A),
 C77A(H77A), C80A(H80A), N1G(H1G), C75D(H75D), C76D(H76D), C77D(H77D),
 C80D(H80D), C61A(H61A), C62A(H62A), C63A(H63A), C66A(H66A), C52D(H52D),
 C53D(H53D), C54D(H54D), C57D(H57D), C31A(H31A), C30A(H30A), C29A(H29A),
 N1F(H1F), C43A(H43A), C44A(H44A), C45A(H45A), C48A(H48A), N2B(H2B), C71D(H71D),
  C70D(H70D), C72D(H72D), C61D(H61D), C62D(H62D), C63D(H63D), C66D(H66D),
 N7F(H7F), C2D(H2D), C3D(H3D), C4D(H4D), C7D(H7D), C31D(H31D), C30D(H30D),
 C29D(H29D), C11A(H11A), C12A(H12A), C13A(H13A), C16A(H16A), C20A(H20A),
 C21A(H21A), C22A(H22A), C25A(H25A), C2A(H2A), C3A(H3A), C4A(H4A), C7A(H7A),
 C3E(H3E), C4E(H4E), C5E(H5E), C9E(H9E), N12F(H12F)
7.c Fitted hexagon refined as free rotating group:
 C69A(N10A,C73A,C72A,C71A,C70A), C32A(C31A,C30A,C29A,C28A,N5A), C71D(C70D,C69D,
 N9D,C73D,C72D), C32D(C31D,C30D,C29D,C28D,N4D)
7.d Tetrahedral OH refined with riding coordinates:
 O2C(H2C), O3H(H3H), O1C(H1C), O3C(H3C), O1H(H1H), O2H(H2H)
7.e Naphthalene refined as free rotating group:
 C42D(C43D,C44D,C45D,C46D,C50D,N6D,C49D,C48D,C47D), C92A(C93A,C94A,C95A,C96A,
 C100,N13A,C99A,C98A,C97A), C83D(C84D,C85D,C86D,C87D,C91D,N11D,C90D,C89D,C88D),
 C33D(C34D,C35D,C36D,C37D,C41D,N5D,C40D,C39D,C38D), C83A(C84A,C85A,C86A,C87A,
 C91A,N12A,C90A,C89A,C88A), C101(C102,C103,C104,C105,C109,N14A,C108,C107,C106),
 C19D(C20D,C21D,C22D,C23D,C27D,N3D,C26D,C25D,C24D), C33A(C34A,C35A,C36A,C37A,
 C41A,N6A,C40A,C39A,C38A), C92D(C93D,C94D,C95D,C96D,C1E,N12D,C99D,C98D,C97D),
 C10D(C11D,C12D,C13D,C14D,C18D,N2D,C17D,C16D,C15D), C74A(C75A,C76A,C77A,C78A,
 C82A,N11A,C81A,C80A,C79A), C74D(C75D,C76D,C77D,C78D,C82D,N10D,C81D,C80D,C79D),
 C60A(C61A,C62A,C63A,C64A,C68A,N9A,C67A,C66A,C65A), C51D(C52D,C53D,C54D,C55D,
 C59D,N7D,C58D,C57D,C56D), C42A(C43A,C44A,C45A,C46A,C50A,N7A,C49A,C48A,C47A),
 C60D(C61D,C62D,C63D,C64D,C68D,N8D,C67D,C66D,C65D), C1D(C2D,C3D,C4D,C5D,C9D,N1D,
 C8D,C7D,C6D), C10A(C11A,C12A,C13A,C14A,C18A,N3A,C17A,C16A,C15A), C19A(C20A,
 C21A,C22A,C23A,C27A,N4A,C26A,C25A,C24A), C1A(C2A,C3A,C4A,C5A,C9A,N2A,C8A,C7A,
 C6A), C2E(C3E,C4E,C5E,C6E,C7E,N13D,C8E,C9E,C10E)
;
_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
Se1G Se 0.74033(13) 0.17000(11) 0.03944(9) 0.1461(10) Uani 1 1 d . . . . .
Se1C Se 0.20578(16) -0.25287(11) 0.06260(8) 0.1662(13) Uani 1 1 d . . . . .
O8F O 0.5184(4) -0.0807(3) 0.4512(3) 0.070(2) Uani 1 1 d . . . . .
O2A O -0.2136(4) -0.7068(4) 0.4971(4) 0.081(3) Uani 1 1 d . . . . .
N8F N 0.5040(4) -0.0650(4) 0.3804(4) 0.061(3) Uani 1 1 d . . . . .
H8F H 0.515629 -0.071581 0.349653 0.073 Uiso 1 1 calc R U . . .
N6B N 0.0362(5) -0.4242(5) 0.3074(4) 0.076(3) Uani 1 1 d . . . . .
H6B H 0.058219 -0.450882 0.295895 0.091 Uiso 1 1 calc R U . . .
N3F N 0.7248(5) 0.0781(4) 0.3205(4) 0.067(3) Uani 1 1 d . . . . .
H3F H 0.735404 0.074275 0.289336 0.081 Uiso 1 1 calc R U . . .
O2C O 0.0711(4) -0.4855(4) 0.4880(4) 0.086(3) Uani 1 1 d . . . . .
H2C H 0.047176 -0.463066 0.502392 0.129 Uiso 1 1 calc R U . . .
O3F O 0.7387(4) 0.0536(4) 0.3867(4) 0.080(3) Uani 1 1 d . . . . .
O8B O 0.0072(4) -0.5682(3) 0.4399(3) 0.0713(16) Uani 1 1 d . . . . .
N6F N 0.5549(5) 0.0365(5) 0.2971(4) 0.078(3) Uani 1 1 d . . . . .
N5F N 0.7062(5) -0.0537(4) 0.2973(4) 0.069(3) Uani 1 1 d . . . . .
H5F H 0.686045 -0.033681 0.285490 0.083 Uiso 1 1 calc R U . . .
N8B N -0.0132(5) -0.5355(4) 0.3788(4) 0.0713(16) Uani 1 1 d . . . . .
H8B H -0.005392 -0.536860 0.347725 0.086 Uiso 1 1 calc R U . . .
O3H O 0.3446(4) -0.1088(4) 0.5534(3) 0.090(3) Uani 1 1 d . . . . .
H3H H 0.314895 -0.091191 0.561368 0.135 Uiso 1 1 calc R U . . .
N11B N -0.1849(5) -0.5695(5) 0.3605(4) 0.077(3) Uani 1 1 d . . . . .
H11B H -0.163570 -0.596985 0.351024 0.093 Uiso 1 1 calc R U . . .
O3B O 0.2257(5) -0.4337(5) 0.3865(5) 0.109(4) Uani 1 1 d . . . . .
N3B N 0.2080(5) -0.3964(5) 0.3231(4) 0.078(4) Uani 1 1 d . . . . .
H3B H 0.216437 -0.395930 0.291914 0.093 Uiso 1 1 calc R U . . .
C42D C 0.6907(2) -0.0538(2) 0.3483(2) 0.066(3) Uani 1 1 d G U . . .
C43D C 0.7186(3) -0.0801(2) 0.3740(3) 0.073(3) Uani 1 1 d G U . . .
H43D H 0.749594 -0.102046 0.357976 0.087 Uiso 1 1 calc R U . . .
C44D C 0.7012(3) -0.0743(3) 0.4233(3) 0.079(4) Uani 1 1 d G U . . .
H44D H 0.720340 -0.092263 0.440871 0.094 Uiso 1 1 calc R U . . .
C45D C 0.6559(3) -0.0422(3) 0.4468(2) 0.074(3) Uani 1 1 d G U . . .
H45D H 0.644025 -0.038205 0.480425 0.089 Uiso 1 1 calc R U . . .
C46D C 0.6279(2) -0.01588(19) 0.42103(15) 0.061(3) Uani 1 1 d G U . . .
C50D C 0.6453(2) -0.02169(18) 0.37178(16) 0.063(3) Uani 1 1 d G U . . .
N6D N 0.6174(3) 0.0046(2) 0.34604(17) 0.066(3) Uani 1 1 d G U . . .
C49D C 0.5720(3) 0.0367(2) 0.3695(2) 0.075(3) Uani 1 1 d G U . . .
C48D C 0.5547(2) 0.0425(2) 0.4188(2) 0.066(3) Uani 1 1 d G U . . .
H48D H 0.523677 0.064481 0.434830 0.079 Uiso 1 1 calc R U . . .
C47D C 0.5826(3) 0.0162(2) 0.44452(18) 0.063(3) Uani 1 1 d G U . . .
C7F C 0.5423(6) 0.0590(6) 0.3399(5) 0.070(4) Uani 1 1 d . . . . .
C9B C 0.0162(6) -0.5650(5) 0.3964(5) 0.0713(16) Uani 1 1 d . . . . .
C3F C 0.7517(6) 0.0532(5) 0.3423(5) 0.064(4) Uani 1 1 d . . . . .
N11F N 0.3385(5) -0.1219(4) 0.3577(4) 0.074(3) Uani 1 1 d . . . . .
H11F H 0.361644 -0.147961 0.356069 0.089 Uiso 1 1 calc R U . . .
C13F C 0.3239(7) -0.0919(7) 0.3967(5) 0.076(4) Uani 1 1 d . . . . .
N9F N 0.4642(6) -0.1000(6) 0.2523(4) 0.090(4) Uani 1 1 d . . . . .
H9F H 0.470718 -0.105948 0.278783 0.108 Uiso 1 1 calc R U . . .
N10B N -0.0297(5) -0.6639(5) 0.3373(5) 0.081(3) Uani 1 1 d . . . . .
H10C H -0.051052 -0.640079 0.330826 0.097 Uiso 1 1 calc R U . . .
C110 C -0.1988(6) -0.7059(6) 0.4539(7) 0.077(4) Uani 1 1 d . . . . .
C9F C 0.5320(6) -0.0876(5) 0.4065(6) 0.071(4) Uani 1 1 d . . . . .
N10F N 0.4926(5) -0.1996(4) 0.3666(4) 0.070(3) Uani 1 1 d . . . . .
H10F H 0.472979 -0.182119 0.352421 0.084 Uiso 1 1 calc R U . . .
C69A C -0.0844(4) -0.4726(3) 0.3770(3) 0.066(3) Uani 1 1 d G U . . .
N10A N -0.0810(3) -0.4931(3) 0.3344(3) 0.074(3) Uani 1 1 d G . . . .
C73A C -0.1063(4) -0.4677(3) 0.3060(3) 0.069(4) Uani 1 1 d G . . . .
C72A C -0.1351(4) -0.4218(3) 0.3204(4) 0.094(5) Uani 1 1 d G . . . .
H72A H -0.152362 -0.404433 0.301008 0.113 Uiso 1 1 calc R U . . .
C71A C -0.1385(4) -0.4013(3) 0.3630(4) 0.099(5) Uani 1 1 d G . . . .
H71A H -0.158225 -0.369965 0.372804 0.119 Uiso 1 1 calc R U . . .
C70A C -0.1132(4) -0.4267(3) 0.3913(3) 0.082(4) Uani 1 1 d G U . . .
H70A H -0.115618 -0.412726 0.420485 0.098 Uiso 1 1 calc R U . . .
C92A C -0.2082(4) -0.5485(3) 0.3284(2) 0.087(5) Uani 1 1 d G . . . .
C93A C -0.2378(4) -0.5025(3) 0.3332(3) 0.087(5) Uani 1 1 d G . . . .
H93A H -0.244774 -0.482944 0.360538 0.104 Uiso 1 1 calc R U . . .
C94A C -0.2574(4) -0.4852(3) 0.2979(4) 0.112(6) Uani 1 1 d G . . . .
H94A H -0.277657 -0.453718 0.301151 0.134 Uiso 1 1 calc R U . . .
C95A C -0.2472(4) -0.5138(3) 0.2578(3) 0.102(5) Uani 1 1 d G . . . .
H95A H -0.260586 -0.501922 0.233727 0.123 Uiso 1 1 calc R U . . .
C96A C -0.2176(3) -0.5598(2) 0.2531(2) 0.086(5) Uani 1 1 d G . . . .
C100 C -0.1980(2) -0.5771(2) 0.2883(2) 0.079(4) Uani 1 1 d G . . . .
N13A N -0.1684(3) -0.6231(3) 0.2836(3) 0.086(4) Uani 1 1 d G . . . .
C99A C -0.1582(3) -0.6518(3) 0.2435(3) 0.081(4) Uani 1 1 d G . . . .
C98A C -0.1777(4) -0.6344(3) 0.2082(3) 0.089(5) Uani 1 1 d G . . . .
H98A H -0.170815 -0.653984 0.180866 0.107 Uiso 1 1 calc R U . . .
C97A C -0.2074(4) -0.5884(3) 0.2130(2) 0.096(5) Uani 1 1 d G . . . .
C10F C 0.4580(7) -0.0320(6) 0.3994(5) 0.077(4) Uani 1 1 d . . . . .
H10A H 0.468387 -0.003176 0.412094 0.093 Uiso 1 1 calc R U . . .
H10B H 0.431407 -0.048759 0.426958 0.093 Uiso 1 1 calc R U . . .
N9B N -0.0765(6) -0.5350(5) 0.2536(4) 0.089(2) Uani 1 1 d . . . . .
H9B H -0.069613 -0.549829 0.277668 0.106 Uiso 1 1 calc R U . . .
O3G O 0.2934(5) -0.2099(5) 0.4418(4) 0.109(2) Uani 1 1 d . . . . .
O3A O -0.2227(5) -0.6764(4) 0.4301(4) 0.087(3) Uani 1 1 d . . . . .
C51A C 0.0123(7) -0.4022(6) 0.2774(5) 0.0878(15) Uani 1 1 d . . . . .
C52A C -0.0164(7) -0.3560(6) 0.2849(5) 0.0878(15) Uani 1 1 d . . . . .
H52A H -0.020417 -0.337832 0.312407 0.105 Uiso 1 1 calc R U . . .
C53A C -0.0402(7) -0.3348(7) 0.2519(5) 0.0878(15) Uani 1 1 d . . . . .
H53A H -0.062081 -0.304122 0.258741 0.105 Uiso 1 1 calc R U . . .
C54A C -0.0310(7) -0.3592(6) 0.2109(5) 0.0878(15) Uani 1 1 d . . . . .
H54A H -0.043777 -0.343431 0.187678 0.105 Uiso 1 1 calc R U . . .
C55A C -0.0033(7) -0.4068(6) 0.2013(5) 0.0878(15) Uani 1 1 d . . . . .
C59A C 0.0195(7) -0.4277(6) 0.2343(5) 0.0878(15) Uani 1 1 d . . . . .
N8A N 0.0496(5) -0.4726(5) 0.2288(4) 0.0878(15) Uani 1 1 d . . . . .
C57A C 0.0396(7) -0.4772(6) 0.1516(5) 0.0878(15) Uani 1 1 d . . . . .
H57A H 0.047547 -0.494316 0.122614 0.105 Uiso 1 1 calc R U . . .
C56A C 0.0091(7) -0.4325(7) 0.1607(5) 0.0878(15) Uani 1 1 d . . . . .
N5B N 0.1884(5) -0.5258(5) 0.2800(6) 0.088(4) Uani 1 1 d . . . . .
H5B H 0.168708 -0.499565 0.275078 0.105 Uiso 1 1 calc R U . . .
O1C O 0.2898(4) -0.3552(4) 0.4355(4) 0.094(3) Uani 1 1 d . . . . .
H1C H 0.264856 -0.333539 0.449784 0.141 Uiso 1 1 calc R U . . .
O7B O 0.1086(5) -0.5663(5) 0.1427(5) 0.111(4) Uani 1 1 d . . . . .
C7B C 0.0315(7) -0.4116(8) 0.3515(6) 0.084(5) Uani 1 1 d . . . . .
N4F N 0.6733(5) 0.0600(5) 0.1908(4) 0.074(3) Uani 1 1 d . . . . .
H4F H 0.678667 0.050044 0.217101 0.089 Uiso 1 1 calc R U . . .
C83D C 0.4738(3) -0.1948(2) 0.4173(3) 0.069(4) Uani 1 1 d G . . . .
C84D C 0.5015(3) -0.2157(3) 0.4457(3) 0.087(5) Uani 1 1 d G . . . .
H84D H 0.533101 -0.237744 0.432040 0.105 Uiso 1 1 calc R U . . .
C85D C 0.4829(3) -0.2043(3) 0.4940(3) 0.094(5) Uani 1 1 d G . . . .
H85D H 0.501847 -0.218516 0.513374 0.113 Uiso 1 1 calc R U . . .
C86D C 0.4366(3) -0.1720(3) 0.5139(2) 0.083(4) Uani 1 1 d G . . . .
H86D H 0.423942 -0.164188 0.546946 0.100 Uiso 1 1 calc R U . . .
C87D C 0.4089(3) -0.1511(2) 0.48555(17) 0.066(4) Uani 1 1 d G . . . .
C91D C 0.4275(2) -0.1626(2) 0.43724(18) 0.068(4) Uani 1 1 d G . . . .
N11D N 0.3998(3) -0.1417(2) 0.40887(19) 0.069(3) Uani 1 1 d G . . . .
C90D C 0.3535(3) -0.1094(3) 0.4288(3) 0.066(4) Uani 1 1 d G . . . .
C89D C 0.3349(3) -0.0980(3) 0.4771(3) 0.065(3) Uani 1 1 d G . . . .
H89D H 0.303301 -0.075963 0.490750 0.078 Uiso 1 1 calc R U . . .
C88D C 0.3626(3) -0.1189(3) 0.5055(2) 0.072(4) Uani 1 1 d G . . . .
N7B N 0.0925(5) -0.5647(5) 0.2219(5) 0.086(4) Uani 1 1 d . . . . .
H7B H 0.073552 -0.546325 0.246972 0.103 Uiso 1 1 calc R U . . .
O6B O 0.0013(5) -0.3750(4) 0.3734(4) 0.091(3) Uani 1 1 d . . . . .
N12B N -0.1220(5) -0.7147(5) 0.2840(5) 0.082(3) Uani 1 1 d . . . . .
H12B H -0.142076 -0.696828 0.309075 0.098 Uiso 1 1 calc R U . . .
C10B C -0.0570(6) -0.5013(5) 0.4049(5) 0.0713(16) Uani 1 1 d . . . . .
H10D H -0.043094 -0.477807 0.420914 0.086 Uiso 1 1 calc R U . . .
H10E H -0.084080 -0.519901 0.430297 0.086 Uiso 1 1 calc R U . . .
O3C O -0.1493(5) -0.6168(5) 0.5438(4) 0.101(4) Uani 1 1 d . . . . .
H3C H -0.176693 -0.597298 0.557616 0.151 Uiso 1 1 calc R U . . .
O2G O 0.2923(5) -0.2185(5) 0.5172(4) 0.109(2) Uani 1 1 d . . . . .
C2F C 0.8413(8) 0.0454(7) 0.1296(6) 0.096(2) Uani 1 1 d . . . . .
C33D C 0.6933(3) 0.0260(3) 0.1539(3) 0.088(4) Uani 1 1 d G U . . .
C34D C 0.6926(4) 0.0366(3) 0.1085(3) 0.105(5) Uani 1 1 d G U . . .
H34D H 0.671621 0.065263 0.103322 0.126 Uiso 1 1 calc R U . . .
C35D C 0.7224(4) 0.0054(4) 0.0706(2) 0.113(5) Uani 1 1 d G U . . .
H35D H 0.721850 0.012659 0.039588 0.136 Uiso 1 1 calc R U . . .
C36D C 0.7530(4) -0.0365(4) 0.07819(18) 0.111(5) Uani 1 1 d G U . . .
H36D H 0.773406 -0.057869 0.052312 0.133 Uiso 1 1 calc R U . . .
C37D C 0.7538(3) -0.0472(3) 0.12360(18) 0.098(4) Uani 1 1 d G U . . .
C41D C 0.7240(2) -0.0159(2) 0.16146(18) 0.084(4) Uani 1 1 d G U . . .
N5D N 0.7248(3) -0.0266(3) 0.20688(18) 0.078(3) Uani 1 1 d G U . . .
C40D C 0.7554(3) -0.0685(3) 0.2144(2) 0.082(4) Uani 1 1 d G U . . .
C39D C 0.7852(3) -0.0997(3) 0.1766(3) 0.087(4) Uani 1 1 d G U . . .
H39D H 0.806144 -0.128335 0.181750 0.104 Uiso 1 1 calc R U . . .
C38D C 0.7844(3) -0.0891(3) 0.1312(3) 0.095(4) Uani 1 1 d G U . . .
O11B O -0.2196(6) -0.5182(5) 0.4240(4) 0.101(3) Uani 1 1 d . . . . .
C83A C -0.0396(3) -0.6733(3) 0.3861(2) 0.0868(16) Uani 1 1 d G . . . .
C84A C -0.0079(3) -0.7051(3) 0.4048(3) 0.0868(16) Uani 1 1 d G . . . .
H84A H 0.021634 -0.725729 0.384064 0.104 Uiso 1 1 calc R U . . .
C85A C -0.0195(3) -0.7068(3) 0.4539(3) 0.0868(16) Uani 1 1 d G . . . .
H85A H 0.002124 -0.728571 0.466632 0.104 Uiso 1 1 calc R U . . .
C86A C -0.0627(3) -0.6767(3) 0.4842(2) 0.0868(16) Uani 1 1 d G . . . .
H86A H -0.070660 -0.677805 0.517723 0.104 Uiso 1 1 calc R U . . .
C87A C -0.0944(3) -0.6448(2) 0.46550(19) 0.0868(16) Uani 1 1 d G . . . .
C91A C -0.0828(2) -0.6431(2) 0.41646(19) 0.0868(16) Uani 1 1 d G . . . .
N12A N -0.1144(3) -0.6113(3) 0.3978(2) 0.0868(16) Uani 1 1 d G . . . .
C90A C -0.1577(3) -0.5811(3) 0.4281(3) 0.0868(16) Uani 1 1 d G . . . .
C89A C -0.1693(3) -0.5828(3) 0.4772(3) 0.0868(16) Uani 1 1 d G . . . .
H89A H -0.198815 -0.562194 0.497891 0.104 Uiso 1 1 calc R U . . .
C88A C -0.1376(3) -0.6146(3) 0.4959(2) 0.0868(16) Uani 1 1 d G . . . .
N2F N 0.8386(6) 0.0300(6) 0.1741(4) 0.096(2) Uani 1 1 d . . . . .
H2F H 0.814527 0.047634 0.197583 0.115 Uiso 1 1 calc R U . . .
O2F O 0.8728(5) 0.0231(4) 0.0919(3) 0.096(2) Uani 1 1 d . . . . .
O11F O 0.2918(5) -0.0571(4) 0.4076(4) 0.084(3) Uani 1 1 d . . . . .
O9F O 0.4219(5) -0.0427(4) 0.2186(4) 0.100(3) Uani 1 1 d . . . . .
O6F O 0.5120(5) 0.0950(5) 0.3542(4) 0.096(3) Uani 1 1 d . . . . .
O9B O -0.1172(4) -0.4627(4) 0.2332(3) 0.089(2) Uani 1 1 d . . . . .
O1B O 0.2382(5) -0.2337(5) 0.3202(4) 0.091(3) Uani 1 1 d . . . . .
C101 C -0.0896(3) -0.7551(3) 0.2927(2) 0.082(4) Uani 1 1 d G U . . .
C102 C -0.0479(4) -0.7847(3) 0.2600(2) 0.093(4) Uani 1 1 d G U . . .
H102 H -0.040614 -0.780734 0.226730 0.112 Uiso 1 1 calc R U . . .
C103 C -0.0170(3) -0.8202(3) 0.2761(3) 0.094(4) Uani 1 1 d G U . . .
H103 H 0.011524 -0.840459 0.253818 0.113 Uiso 1 1 calc R U . . .
C104 C -0.0277(3) -0.8260(3) 0.3249(3) 0.099(4) Uani 1 1 d G U . . .
H104 H -0.006487 -0.850270 0.335881 0.119 Uiso 1 1 calc R U . . .
C105 C -0.0693(2) -0.7964(2) 0.3575(2) 0.081(3) Uani 1 1 d G U . . .
C109 C -0.1003(2) -0.7609(2) 0.3415(2) 0.079(3) Uani 1 1 d G U . . .
N14A N -0.1420(3) -0.7312(2) 0.3741(3) 0.077(3) Uani 1 1 d G U . . .
C108 C -0.1527(3) -0.7371(3) 0.4229(2) 0.080(3) Uani 1 1 d G U . . .
C107 C -0.1217(4) -0.7725(3) 0.4389(2) 0.086(4) Uani 1 1 d G U . . .
H107 H -0.129012 -0.776530 0.472261 0.103 Uiso 1 1 calc R U . . .
C106 C -0.0800(3) -0.8022(3) 0.4063(3) 0.090(4) Uani 1 1 d G U . . .
O12B O -0.1056(5) -0.7214(4) 0.2047(5) 0.101(3) Uani 1 1 d . . . . .
N4B N 0.1471(6) -0.3892(6) 0.1970(5) 0.092(4) Uani 1 1 d . . . . .
H4B H 0.155124 -0.404161 0.220445 0.110 Uiso 1 1 calc R U . . .
C8B C 0.0907(7) -0.5476(7) 0.1805(7) 0.094(5) Uani 1 1 d . . . . .
C12F C 0.5360(8) -0.2272(6) 0.3373(6) 0.085(5) Uani 1 1 d . . . . .
C11F C 0.4337(7) -0.0568(7) 0.2510(5) 0.079(5) Uani 1 1 d . . . . .
C4F C 0.6774(6) 0.1126(6) 0.3436(5) 0.077(4) Uani 1 1 d . . . . .
H4FA H 0.687989 0.138618 0.359716 0.093 Uiso 1 1 calc R U . . .
H4FB H 0.649463 0.094384 0.368594 0.093 Uiso 1 1 calc R U . . .
C19D C 0.8681(3) -0.0096(3) 0.1892(2) 0.092(5) Uani 1 1 d G . . . .
C20D C 0.9109(4) -0.0412(4) 0.1601(2) 0.097(5) Uani 1 1 d G . . . .
H20D H 0.920315 -0.040124 0.126418 0.116 Uiso 1 1 calc R U . . .
C21D C 0.9398(3) -0.0743(3) 0.1805(3) 0.093(5) Uani 1 1 d G . . . .
H21D H 0.968993 -0.095890 0.160657 0.112 Uiso 1 1 calc R U . . .
C22D C 0.9259(3) -0.0758(3) 0.2298(3) 0.105(5) Uani 1 1 d G . . . .
H22D H 0.945683 -0.098489 0.243742 0.126 Uiso 1 1 calc R U . . .
C23D C 0.8832(3) -0.0443(2) 0.2589(2) 0.084(4) Uani 1 1 d G U . . .
C27D C 0.8542(3) -0.0111(2) 0.2385(2) 0.080(4) Uani 1 1 d G U . . .
N3D N 0.8115(3) 0.0204(3) 0.2675(3) 0.074(3) Uani 1 1 d G . . . .
C26D C 0.7976(3) 0.0189(3) 0.3169(2) 0.075(4) Uani 1 1 d G U . . .
C25D C 0.8265(4) -0.0142(3) 0.3372(2) 0.080(4) Uani 1 1 d G U . . .
H25D H 0.817080 -0.015278 0.370961 0.096 Uiso 1 1 calc R U . . .
C24D C 0.8693(4) -0.0458(3) 0.3082(3) 0.089(4) Uani 1 1 d G U . . .
O2B O 0.3306(6) -0.4221(5) 0.0889(4) 0.112(4) Uani 1 1 d . . . . .
C33A C 0.1597(4) -0.4162(3) 0.1553(3) 0.109(2) Uani 1 1 d G . . . .
C34A C 0.1532(4) -0.3968(3) 0.1140(3) 0.109(2) Uani 1 1 d G . . . .
H34A H 0.132738 -0.365772 0.114873 0.131 Uiso 1 1 calc R U . . .
C35A C 0.1767(4) -0.4227(4) 0.0713(3) 0.109(2) Uani 1 1 d G . . . .
H35A H 0.172193 -0.409354 0.043084 0.131 Uiso 1 1 calc R U . . .
C36A C 0.2066(4) -0.4680(3) 0.0700(2) 0.109(2) Uani 1 1 d G . . . .
H36A H 0.222638 -0.485717 0.040866 0.131 Uiso 1 1 calc R U . . .
C37A C 0.2131(3) -0.4875(3) 0.11134(19) 0.109(2) Uani 1 1 d G . . . .
C41A C 0.1897(3) -0.4616(3) 0.15398(19) 0.109(2) Uani 1 1 d G . . . .
N6A N 0.1962(4) -0.4811(3) 0.1953(2) 0.109(2) Uani 1 1 d G . . . .
C40A C 0.2262(4) -0.5264(3) 0.1940(3) 0.109(2) Uani 1 1 d G . . . .
C39A C 0.2496(4) -0.5523(3) 0.1513(3) 0.109(2) Uani 1 1 d G . . . .
H39A H 0.270120 -0.583333 0.150449 0.131 Uiso 1 1 calc R U . . .
C38A C 0.2431(4) -0.5329(3) 0.1100(3) 0.109(2) Uani 1 1 d G . . . .
C5F C 0.6467(7) 0.1066(7) 0.1933(6) 0.083(4) Uani 1 1 d . . . . .
C92D C 0.3188(3) -0.1138(3) 0.3195(2) 0.075(3) Uani 1 1 d G U . . .
C93D C 0.2853(4) -0.0736(3) 0.3130(3) 0.095(4) Uani 1 1 d G U . . .
H93D H 0.270143 -0.049103 0.337076 0.114 Uiso 1 1 calc R U . . .
C94D C 0.2741(4) -0.0692(3) 0.2713(4) 0.122(6) Uani 1 1 d G U . . .
H94D H 0.251303 -0.041731 0.266914 0.147 Uiso 1 1 calc R U . . .
C95D C 0.2964(4) -0.1051(4) 0.2361(3) 0.128(6) Uani 1 1 d G U . . .
H95D H 0.288736 -0.102061 0.207660 0.153 Uiso 1 1 calc R U . . .
C96D C 0.3298(3) -0.1453(3) 0.2426(2) 0.107(5) Uani 1 1 d G U . . .
C1E C 0.3410(3) -0.1496(2) 0.28430(19) 0.088(4) Uani 1 1 d G U . . .
N12D N 0.3744(3) -0.1899(3) 0.2908(3) 0.082(3) Uani 1 1 d G U . . .
C99D C 0.3967(3) -0.2257(3) 0.2556(3) 0.091(4) Uani 1 1 d G U . . .
C98D C 0.3855(4) -0.2213(3) 0.2139(3) 0.112(5) Uani 1 1 d G U . . .
H98D H 0.400672 -0.245815 0.189853 0.135 Uiso 1 1 calc R U . . .
C97D C 0.3520(4) -0.1811(4) 0.2074(2) 0.121(6) Uani 1 1 d G U . . .
C13B C -0.1905(7) -0.5532(7) 0.4041(5) 0.075(4) Uani 1 1 d . . . . .
N1B N 0.2642(6) -0.2825(5) 0.2541(5) 0.091(4) Uani 1 1 d . . . . .
H1B H 0.284135 -0.309972 0.241574 0.109 Uiso 1 1 calc R U . . .
C10D C 0.7585(4) 0.1999(3) 0.2050(3) 0.094(5) Uani 1 1 d G U . . .
C11D C 0.7286(5) 0.2453(3) 0.2064(4) 0.129(7) Uani 1 1 d G . . . .
H11D H 0.720404 0.266821 0.232626 0.155 Uiso 1 1 calc R U . . .
C12D C 0.7107(5) 0.2592(3) 0.1693(5) 0.149(9) Uani 1 1 d G . . . .
H12D H 0.690285 0.290262 0.170224 0.178 Uiso 1 1 calc R U . . .
C13D C 0.7227(4) 0.2277(3) 0.1309(4) 0.138(8) Uani 1 1 d G U . . .
H13D H 0.710445 0.237233 0.105533 0.166 Uiso 1 1 calc R U . . .
C14D C 0.7525(3) 0.1823(3) 0.1295(3) 0.103(5) Uani 1 1 d G U . . .
C18D C 0.7704(3) 0.1684(3) 0.1666(2) 0.088(4) Uani 1 1 d G U . . .
N2D N 0.8003(3) 0.1229(3) 0.1652(3) 0.089(4) Uani 1 1 d G . . . .
C17D C 0.8123(4) 0.0914(3) 0.1268(3) 0.090(5) Uani 1 1 d G U . . .
C16D C 0.7944(4) 0.1054(4) 0.0897(3) 0.098(5) Uani 1 1 d G U . . .
H16D H 0.802566 0.083832 0.063459 0.118 Uiso 1 1 calc R U . . .
C15D C 0.7645(4) 0.1508(4) 0.0911(3) 0.109(6) Uani 1 1 d G . . . .
C74A C -0.0613(3) -0.5635(3) 0.2112(3) 0.084(4) Uani 1 1 d G U . . .
C75A C -0.0688(4) -0.5463(3) 0.1696(3) 0.102(5) Uani 1 1 d G U . . .
H75A H -0.090948 -0.516437 0.169994 0.122 Uiso 1 1 calc R U . . .
C76A C -0.0437(4) -0.5727(4) 0.1275(3) 0.116(6) Uani 1 1 d G U . . .
H76A H -0.048826 -0.561001 0.099013 0.140 Uiso 1 1 calc R U . . .
C77A C -0.0113(4) -0.6164(4) 0.12691(19) 0.113(5) Uani 1 1 d G U . . .
H77A H 0.005799 -0.634496 0.098092 0.136 Uiso 1 1 calc R U . . .
C78A C -0.0039(3) -0.6336(3) 0.16853(19) 0.092(4) Uani 1 1 d G U . . .
C82A C -0.0289(2) -0.6071(2) 0.21069(18) 0.077(3) Uani 1 1 d G U . . .
N11A N -0.0215(3) -0.6243(3) 0.2523(2) 0.078(3) Uani 1 1 d G U . . .
C81A C 0.0110(4) -0.6680(3) 0.2518(3) 0.091(4) Uani 1 1 d G U . . .
C80A C 0.0360(4) -0.6944(3) 0.2096(4) 0.098(4) Uani 1 1 d G U . . .
H80A H 0.058178 -0.724268 0.209226 0.118 Uiso 1 1 calc R U . . .
C79A C 0.0286(4) -0.6772(3) 0.1680(3) 0.113(5) Uani 1 1 d G U . . .
C6F C 0.7483(8) -0.0809(7) 0.2650(6) 0.083(5) Uani 1 1 d . . . . .
C8F C 0.6252(8) -0.1019(8) 0.1918(6) 0.107(6) Uani 1 1 d . . . . .
C11B C -0.1000(7) -0.4883(6) 0.2611(6) 0.089(2) Uani 1 1 d . . . . .
N1G N 0.9353(6) 0.0853(5) 0.2363(5) 0.087(4) Uani 1 1 d . . . . .
H1G H 0.910793 0.097889 0.224722 0.105 Uiso 1 1 calc R U . . .
C74D C 0.4867(3) -0.1367(3) 0.2161(3) 0.0964(17) Uani 1 1 d G . . . .
C75D C 0.4879(4) -0.1316(3) 0.1695(3) 0.0964(17) Uani 1 1 d G . . . .
H75D H 0.467838 -0.104218 0.161033 0.116 Uiso 1 1 calc R U . . .
C76D C 0.5185(4) -0.1664(3) 0.1353(2) 0.0964(17) Uani 1 1 d G . . . .
H76D H 0.519293 -0.162928 0.103458 0.116 Uiso 1 1 calc R U . . .
C77D C 0.5479(4) -0.2064(3) 0.1477(2) 0.0964(17) Uani 1 1 d G . . . .
H77D H 0.568755 -0.230266 0.124276 0.116 Uiso 1 1 calc R U . . .
C78D C 0.5467(3) -0.2116(3) 0.1942(2) 0.0964(17) Uani 1 1 d G U . . .
C82D C 0.5161(3) -0.1767(2) 0.2284(2) 0.0964(17) Uani 1 1 d G U . . .
N10D N 0.5149(3) -0.1818(3) 0.2750(2) 0.0964(17) Uani 1 1 d G . . . .
C81D C 0.5443(4) -0.2218(3) 0.2874(2) 0.0964(17) Uani 1 1 d G U . . .
C80D C 0.5749(4) -0.2567(3) 0.2532(3) 0.0964(17) Uani 1 1 d G U . . .
H80D H 0.594956 -0.284019 0.261608 0.116 Uiso 1 1 calc R U . . .
C79D C 0.5761(3) -0.2516(3) 0.2066(3) 0.0964(17) Uani 1 1 d G U . . .
C3B C 0.2366(7) -0.4287(6) 0.3410(8) 0.085(5) Uani 1 1 d . . . . .
C60A C 0.1202(4) -0.6076(4) 0.2310(3) 0.097(5) Uani 1 1 d G . . . .
C61A C 0.1588(4) -0.6376(5) 0.1962(3) 0.112(6) Uani 1 1 d G . . . .
H61A H 0.165416 -0.631120 0.163320 0.135 Uiso 1 1 calc R U . . .
C62A C 0.1877(4) -0.6773(4) 0.2097(4) 0.113(6) Uani 1 1 d G . . . .
H62A H 0.214150 -0.697803 0.185905 0.136 Uiso 1 1 calc R U . . .
C63A C 0.1781(3) -0.6868(3) 0.2578(4) 0.113(6) Uani 1 1 d G . . . .
H63A H 0.197852 -0.713887 0.267005 0.136 Uiso 1 1 calc R U . . .
C64A C 0.1394(3) -0.6568(2) 0.2926(3) 0.097(5) Uani 1 1 d G . . . .
C68A C 0.1105(3) -0.6171(2) 0.2792(3) 0.087(5) Uani 1 1 d G . . . .
N9A N 0.0719(3) -0.5871(2) 0.3139(3) 0.078(3) Uani 1 1 d G . . . .
C67A C 0.0622(3) -0.5966(3) 0.3621(3) 0.070(4) Uani 1 1 d G . . . .
C66A C 0.0911(4) -0.6363(4) 0.3755(3) 0.095(5) Uani 1 1 d G . . . .
H66A H 0.084507 -0.642783 0.408452 0.114 Uiso 1 1 calc R U . . .
C65A C 0.1298(4) -0.6663(3) 0.3408(4) 0.110(7) Uani 1 1 d G . . . .
O7F O 0.6477(6) -0.1267(6) 0.1571(5) 0.134(5) Uani 1 1 d . . . . .
C12B C 0.0095(8) -0.6874(7) 0.2982(7) 0.083(5) Uani 1 1 d . . . . .
O4F O 0.6320(5) 0.1235(5) 0.1630(4) 0.108(4) Uani 1 1 d . . . . .
C51D C 0.5319(4) 0.0516(3) 0.2629(2) 0.110(2) Uani 1 1 d G U . . .
C52D C 0.5006(4) 0.0957(3) 0.2623(3) 0.110(2) Uani 1 1 d G U . . .
H52D H 0.489859 0.117849 0.288346 0.133 Uiso 1 1 calc R U . . .
C53D C 0.4850(4) 0.1073(3) 0.2235(3) 0.110(2) Uani 1 1 d G U . . .
H53D H 0.463608 0.137465 0.223066 0.133 Uiso 1 1 calc R U . . .
C54D C 0.5007(4) 0.0749(3) 0.1853(3) 0.110(2) Uani 1 1 d G U . . .
H54D H 0.490091 0.082851 0.158804 0.133 Uiso 1 1 calc R U . . .
C55D C 0.5321(3) 0.0308(3) 0.1859(2) 0.110(2) Uani 1 1 d G U . . .
C59D C 0.5477(3) 0.0191(3) 0.2247(2) 0.110(2) Uani 1 1 d G U . . .
N7D N 0.5790(4) -0.0250(3) 0.2253(3) 0.110(2) Uani 1 1 d G U . . .
C58D C 0.5947(4) -0.0574(3) 0.1871(3) 0.110(2) Uani 1 1 d G U . . .
C57D C 0.5791(4) -0.0457(3) 0.1483(3) 0.110(2) Uani 1 1 d G U . . .
H57D H 0.589885 -0.067915 0.122255 0.133 Uiso 1 1 calc R U . . .
C56D C 0.5478(4) -0.0016(3) 0.1477(2) 0.110(2) Uani 1 1 d G U . . .
O10B O 0.0418(5) -0.7215(4) 0.2994(5) 0.107(4) Uani 1 1 d . . . . .
C32A C 0.1168(4) -0.3229(4) 0.2512(3) 0.087(4) Uani 1 1 d G U . . .
C31A C 0.0865(5) -0.2781(4) 0.2673(5) 0.114(5) Uani 1 1 d G U . . .
H31A H 0.069447 -0.259859 0.248257 0.137 Uiso 1 1 calc R U . . .
C30A C 0.0812(5) -0.2599(3) 0.3114(5) 0.128(6) Uani 1 1 d G U . . .
H30A H 0.060506 -0.229252 0.322490 0.154 Uiso 1 1 calc R U . . .
C29A C 0.1062(5) -0.2866(4) 0.3394(3) 0.106(5) Uani 1 1 d G U . . .
H29A H 0.102557 -0.274154 0.369513 0.127 Uiso 1 1 calc R U . . .
C28A C 0.1365(4) -0.3314(4) 0.3232(3) 0.081(4) Uani 1 1 d G U . . .
N5A N 0.1418(4) -0.3496(3) 0.2791(3) 0.074(3) Uani 1 1 d G U . . .
N1F N 0.7829(6) 0.1829(6) 0.2385(5) 0.102(4) Uani 1 1 d . . . . .
H1F H 0.806114 0.156385 0.229694 0.122 Uiso 1 1 calc R U . . .
C42A C 0.1773(3) -0.5370(3) 0.3283(3) 0.078(4) Uani 1 1 d G . . . .
C43A C 0.2078(3) -0.5719(3) 0.3456(4) 0.103(6) Uani 1 1 d G . . . .
H43A H 0.236470 -0.592552 0.323911 0.124 Uiso 1 1 calc R U . . .
C44A C 0.1963(4) -0.5765(3) 0.3945(4) 0.109(6) Uani 1 1 d G . . . .
H44A H 0.217069 -0.600329 0.406322 0.131 Uiso 1 1 calc R U . . .
C45A C 0.1543(4) -0.5463(3) 0.4262(3) 0.102(6) Uani 1 1 d G . . . .
H45A H 0.146402 -0.549433 0.459665 0.123 Uiso 1 1 calc R U . . .
C46A C 0.1238(3) -0.5114(2) 0.4089(2) 0.071(4) Uani 1 1 d G . . . .
C50A C 0.1354(2) -0.5068(2) 0.3600(2) 0.072(4) Uani 1 1 d G . . . .
N7A N 0.1049(3) -0.4719(3) 0.3427(2) 0.075(4) Uani 1 1 d G . . . .
C49A C 0.0629(3) -0.4417(2) 0.3744(3) 0.068(4) Uani 1 1 d G U . . .
C48A C 0.0514(3) -0.4463(3) 0.4234(3) 0.066(3) Uani 1 1 d G U . . .
H48A H 0.022706 -0.425672 0.445012 0.079 Uiso 1 1 calc R U . . .
C47A C 0.0818(3) -0.4812(3) 0.4406(2) 0.080(4) Uani 1 1 d G U . . .
N2B N 0.3105(5) -0.4250(5) 0.1693(6) 0.096(4) Uani 1 1 d . . . . .
H2B H 0.290733 -0.409393 0.195956 0.116 Uiso 1 1 calc R U . . .
C5B C 0.1254(8) -0.3455(9) 0.2040(6) 0.099(5) Uani 1 1 d . . . . .
C71D C 0.3709(4) 0.0429(3) 0.3420(4) 0.119(6) Uani 1 1 d G U . . .
H71D H 0.345840 0.071577 0.347495 0.142 Uiso 1 1 calc R U . . .
C70D C 0.3944(4) 0.0284(3) 0.3754(3) 0.094(5) Uani 1 1 d G U . . .
H70D H 0.385311 0.047138 0.403663 0.113 Uiso 1 1 calc R U . . .
C69D C 0.4310(4) -0.0135(3) 0.3674(3) 0.076(3) Uani 1 1 d G U . . .
N9D N 0.4443(3) -0.0409(3) 0.3261(3) 0.069(3) Uani 1 1 d G U . . .
C73D C 0.4208(4) -0.0264(3) 0.2927(3) 0.086(4) Uani 1 1 d G U . . .
C72D C 0.3841(4) 0.0155(4) 0.3007(4) 0.096(5) Uani 1 1 d G U . . .
H72D H 0.368121 0.025454 0.277908 0.115 Uiso 1 1 calc R U . . .
C14B C -0.1263(7) -0.6997(6) 0.2415(7) 0.084(4) Uani 1 1 d . . . . .
O1H O 0.7887(6) 0.1455(7) 0.4333(4) 0.146(6) Uani 1 1 d . U . . .
H1H H 0.765671 0.169855 0.443377 0.219 Uiso 1 1 calc R U . . .
C60D C 0.6500(4) -0.1527(3) 0.2537(2) 0.097(4) Uani 1 1 d G U . . .
C61D C 0.6915(4) -0.1861(4) 0.2257(3) 0.116(5) Uani 1 1 d G U . . .
H61D H 0.701232 -0.185922 0.191978 0.140 Uiso 1 1 calc R U . . .
C62D C 0.7189(4) -0.2196(4) 0.2471(4) 0.129(6) Uani 1 1 d G U . . .
H62D H 0.747333 -0.242389 0.228007 0.155 Uiso 1 1 calc R U . . .
C63D C 0.7048(3) -0.2198(3) 0.2965(4) 0.116(5) Uani 1 1 d G U . . .
H63D H 0.723477 -0.242750 0.311138 0.139 Uiso 1 1 calc R U . . .
C64D C 0.6632(3) -0.1865(2) 0.3245(3) 0.105(5) Uani 1 1 d G U . . .
C68D C 0.6358(3) -0.1530(2) 0.3031(2) 0.092(4) Uani 1 1 d G U . . .
N8D N 0.5943(3) -0.1196(2) 0.3311(3) 0.078(3) Uani 1 1 d G U . . .
C67D C 0.5801(3) -0.1198(3) 0.3804(3) 0.071(3) Uani 1 1 d G U . . .
C66D C 0.6075(4) -0.1534(3) 0.4019(2) 0.085(4) Uani 1 1 d G U . . .
H66D H 0.597790 -0.153527 0.435601 0.102 Uiso 1 1 calc R U . . .
C65D C 0.6490(3) -0.1867(3) 0.3739(3) 0.090(4) Uani 1 1 d G U . . .
N7F N 0.6249(6) -0.1137(5) 0.2374(5) 0.092(4) Uani 1 1 d . . . . .
H7F H 0.605119 -0.092261 0.259534 0.110 Uiso 1 1 calc R U . . .
O4B O 0.1077(7) -0.3176(6) 0.1783(5) 0.138(5) Uani 1 1 d . . . . .
C1D C 0.9164(3) 0.0797(3) 0.2863(3) 0.091(4) Uani 1 1 d G U . . .
C2D C 0.9422(4) 0.0493(3) 0.3115(4) 0.113(5) Uani 1 1 d G U . . .
H2D H 0.973067 0.027604 0.294674 0.136 Uiso 1 1 calc R U . . .
C3D C 0.9227(5) 0.0507(3) 0.3612(4) 0.135(6) Uani 1 1 d G U . . .
H3D H 0.940287 0.029880 0.378368 0.162 Uiso 1 1 calc R U . . .
C4D C 0.8775(4) 0.0824(4) 0.3858(3) 0.124(5) Uani 1 1 d G U . . .
H4D H 0.864165 0.083318 0.419755 0.149 Uiso 1 1 calc R U . . .
C5D C 0.8517(3) 0.1128(3) 0.3606(2) 0.100(4) Uani 1 1 d G U . . .
C9D C 0.8712(3) 0.1114(2) 0.3109(2) 0.086(4) Uani 1 1 d G U . . .
N1D N 0.8455(3) 0.1418(3) 0.2858(2) 0.087(3) Uani 1 1 d G U . . .
C8D C 0.8002(3) 0.1736(3) 0.3104(4) 0.092(4) Uani 1 1 d G U . . .
C7D C 0.7808(3) 0.1749(4) 0.3601(4) 0.112(5) Uani 1 1 d G U . . .
H7D H 0.749858 0.196613 0.376896 0.134 Uiso 1 1 calc R U . . .
C6D C 0.8065(4) 0.1445(4) 0.3852(2) 0.110(5) Uani 1 1 d G U . . .
C14F C 0.4303(8) -0.2691(8) 0.2646(9) 0.099(6) Uani 1 1 d . . . . .
O5F O 0.7784(5) -0.1132(4) 0.2739(4) 0.093(3) Uani 1 1 d . . . . .
C32D C 0.6374(4) 0.1320(4) 0.2365(3) 0.091(4) Uani 1 1 d G U . . .
C31D C 0.6049(5) 0.1766(4) 0.2470(4) 0.104(5) Uani 1 1 d G U . . .
H31D H 0.588267 0.190145 0.225560 0.125 Uiso 1 1 calc R U . . .
C30D C 0.5966(5) 0.2014(3) 0.2889(4) 0.112(5) Uani 1 1 d G U . . .
H30D H 0.574430 0.231855 0.296051 0.134 Uiso 1 1 calc R U . . .
C29D C 0.6209(4) 0.1816(4) 0.3202(3) 0.091(4) Uani 1 1 d G U . . .
H29D H 0.615307 0.198499 0.348831 0.110 Uiso 1 1 calc R U . . .
C28D C 0.6534(4) 0.1370(4) 0.3097(3) 0.075(3) Uani 1 1 d G U . . .
N4D N 0.6616(4) 0.1122(3) 0.2678(3) 0.083(3) Uani 1 1 d G U . . .
O10F O 0.5653(5) -0.2562(4) 0.3494(4) 0.088(3) Uani 1 1 d . . . . .
O5B O 0.2557(5) -0.5844(5) 0.2394(5) 0.106(4) Uani 1 1 d . . . . .
C6G C 0.3161(8) -0.2300(8) 0.4734(6) 0.109(2) Uani 1 1 d . . . . .
C4B C 0.1624(6) -0.3609(6) 0.3522(5) 0.071(4) Uani 1 1 d . . . . .
H4BA H 0.134913 -0.379776 0.376950 0.085 Uiso 1 1 calc R U . . .
H4BB H 0.176427 -0.338193 0.368841 0.085 Uiso 1 1 calc R U . . .
C10A C 0.2386(4) -0.2574(3) 0.2264(2) 0.1072(19) Uani 1 1 d G U . . .
C11A C 0.2106(4) -0.2105(3) 0.2351(3) 0.1072(19) Uani 1 1 d G . . . .
H11A H 0.205461 -0.193688 0.263665 0.129 Uiso 1 1 calc R U . . .
C12A C 0.1900(4) -0.1883(3) 0.2020(3) 0.1072(19) Uani 1 1 d G . . . .
H12A H 0.170886 -0.156255 0.208014 0.129 Uiso 1 1 calc R U . . .
C13A C 0.1975(4) -0.2129(3) 0.1603(3) 0.1072(19) Uani 1 1 d G U . . .
H13A H 0.183496 -0.197695 0.137672 0.129 Uiso 1 1 calc R U . . .
C14A C 0.2256(3) -0.2597(3) 0.1515(2) 0.1072(19) Uani 1 1 d G U . . .
C18A C 0.2461(3) -0.2820(2) 0.1846(2) 0.1072(19) Uani 1 1 d G U . . .
N3A N 0.2741(4) -0.3288(3) 0.1759(3) 0.1072(19) Uani 1 1 d G . . . .
C17A C 0.2816(4) -0.3535(3) 0.1341(3) 0.1072(19) Uani 1 1 d G . . . .
C16A C 0.2611(4) -0.3312(3) 0.1010(3) 0.1072(19) Uani 1 1 d G U . . .
H16A H 0.266204 -0.348042 0.072472 0.129 Uiso 1 1 calc R U . . .
C15A C 0.2331(4) -0.2844(3) 0.1098(2) 0.1072(19) Uani 1 1 d G U . . .
C6B C 0.2250(8) -0.5483(7) 0.2379(6) 0.090(5) Uani 1 1 d . . . . .
C111 C -0.2700(7) -0.6446(7) 0.4573(7) 0.096(5) Uani 1 1 d . . . . .
C2B C 0.3079(8) -0.4012(8) 0.1289(7) 0.102(5) Uani 1 1 d . . . . .
C1B C 0.2632(6) -0.2709(7) 0.2986(6) 0.081(4) Uani 1 1 d . . . . .
C19A C 0.3375(4) -0.4677(4) 0.1760(3) 0.114(5) Uani 1 1 d G U . . .
C20A C 0.3750(4) -0.4981(5) 0.1409(3) 0.129(6) Uani 1 1 d G U . . .
H20A H 0.382284 -0.490474 0.107994 0.155 Uiso 1 1 calc R U . . .
C21A C 0.4017(4) -0.5397(4) 0.1538(4) 0.168(9) Uani 1 1 d G U . . .
H21A H 0.427340 -0.560533 0.129773 0.202 Uiso 1 1 calc R U . . .
C22A C 0.3910(4) -0.5509(3) 0.2019(5) 0.150(7) Uani 1 1 d G U . . .
H22A H 0.409278 -0.579339 0.210721 0.180 Uiso 1 1 calc R U . . .
C23A C 0.3535(3) -0.5205(3) 0.2370(4) 0.126(5) Uani 1 1 d G U . . .
C27A C 0.3267(3) -0.4788(3) 0.2241(3) 0.102(4) Uani 1 1 d G U . . .
N4A N 0.2892(3) -0.4484(3) 0.2592(3) 0.095(3) Uani 1 1 d G U . . .
C26A C 0.2785(3) -0.4596(4) 0.3073(3) 0.089(4) Uani 1 1 d G U . . .
C25A C 0.3053(4) -0.5012(4) 0.3203(3) 0.106(4) Uani 1 1 d G U . . .
H25A H 0.297935 -0.508808 0.353124 0.128 Uiso 1 1 calc R U . . .
C24A C 0.3428(4) -0.5316(3) 0.2851(4) 0.128(6) Uani 1 1 d G U . . .
O12F O 0.4560(5) -0.2939(5) 0.2338(6) 0.127(5) Uani 1 1 d . . . . .
O1F O 0.7453(7) 0.2380(7) 0.2967(6) 0.149(6) Uani 1 1 d . . . . .
C1F C 0.7759(8) 0.2013(9) 0.2819(9) 0.112(6) Uani 1 1 d . . . . .
C1G C 0.9851(10) 0.0744(8) 0.2034(8) 0.108(6) Uani 1 1 d . . . . .
N15 N 0.4151(5) -0.3938(6) 0.2239(5) 0.172(3) Uiso 1 1 d D . . . .
C7G C 0.2417(9) -0.1777(8) 0.4583(6) 0.109(2) Uani 1 1 d . . . . .
C1A C 0.3997(3) -0.4080(4) 0.2762(4) 0.129(6) Uani 1 1 d G U . . .
C2A C 0.4254(3) -0.4460(3) 0.2948(5) 0.149(8) Uani 1 1 d G U . . .
H2A H 0.453077 -0.468110 0.273895 0.179 Uiso 1 1 calc R U . . .
C3A C 0.4107(4) -0.4517(3) 0.3441(6) 0.138(7) Uani 1 1 d G U . . .
H3A H 0.428264 -0.477618 0.356856 0.166 Uiso 1 1 calc R U . . .
C4A C 0.3702(4) -0.4193(3) 0.3747(4) 0.125(5) Uani 1 1 d G U . . .
H4A H 0.360108 -0.423175 0.408418 0.150 Uiso 1 1 calc R U . . .
C5A C 0.3444(3) -0.3813(2) 0.3561(3) 0.092(4) Uani 1 1 d G U . . .
C9A C 0.3592(2) -0.3757(3) 0.3068(3) 0.101(4) Uani 1 1 d G U . . .
N2A N 0.3334(3) -0.3377(3) 0.2882(3) 0.095(3) Uani 1 1 d G U . . .
C8A C 0.2929(3) -0.3053(3) 0.3188(3) 0.083(4) Uani 1 1 d G U . . .
C7A C 0.2782(3) -0.3110(3) 0.3681(3) 0.083(4) Uani 1 1 d G U . . .
H7A H 0.250533 -0.288892 0.388994 0.099 Uiso 1 1 calc R U . . .
C6A C 0.3039(3) -0.3490(3) 0.3867(2) 0.088(4) Uani 1 1 d G U . . .
C2E C 0.4430(4) -0.3082(4) 0.3349(4) 0.141(3) Uani 1 1 d G U . . .
C3E C 0.4860(5) -0.3432(4) 0.3128(4) 0.141(3) Uani 1 1 d G U . . .
H3E H 0.498485 -0.347562 0.279156 0.169 Uiso 1 1 calc R U . . .
C4E C 0.5106(4) -0.3718(4) 0.3399(4) 0.141(3) Uani 1 1 d G U . . .
H4E H 0.539996 -0.395739 0.324771 0.169 Uiso 1 1 calc R U . . .
C5E C 0.4924(4) -0.3654(3) 0.3891(4) 0.141(3) Uani 1 1 d G U . . .
H5E H 0.509218 -0.384949 0.407629 0.169 Uiso 1 1 calc R U . . .
C6E C 0.4494(3) -0.3304(3) 0.4112(4) 0.141(3) Uani 1 1 d DG U . . .
C7E C 0.4248(3) -0.3017(3) 0.3841(4) 0.141(3) Uani 1 1 d G U . . .
N13D N 0.3818(4) -0.2667(3) 0.4063(5) 0.141(3) Uani 1 1 d G U . . .
C8E C 0.3635(4) -0.2603(4) 0.4555(5) 0.141(3) Uani 1 1 d G U . . .
C9E C 0.3882(4) -0.2889(4) 0.4826(4) 0.141(3) Uani 1 1 d DG U . . .
H9E H 0.375702 -0.284538 0.516213 0.169 Uiso 1 1 calc R U . . .
C10E C 0.4311(4) -0.3239(4) 0.4605(4) 0.141(3) Uani 1 1 d G U . . .
C2G C 0.9966(10) 0.0931(10) 0.1544(9) 0.141(4) Uani 1 1 d . . . . .
N12F N 0.4196(5) -0.2719(5) 0.3127(7) 0.098(4) Uani 1 1 d . . . . .
H12F H 0.396195 -0.249045 0.330851 0.118 Uiso 1 1 calc R U . . .
O1G O 1.0214(7) 0.0514(6) 0.2139(7) 0.159(6) Uani 1 1 d . . . . .
C4G C 0.9475(9) 0.1178(8) 0.1454(8) 0.141(4) Uani 1 1 d D . . . .
C3G C 1.0170(9) 0.0443(8) 0.1175(8) 0.141(4) Uani 1 1 d D . . . .
O2H O 0.5663(4) 0.0226(4) 0.4922(3) 0.077(3) Uani 1 1 d . . . . .
H2H H 0.536693 0.040355 0.501883 0.115 Uiso 1 1 calc R U . . .
C120 C 1.0372(10) 0.1328(10) 0.1409(8) 0.141(4) Uani 1 1 d . . . . .
C122 C 0.2361(14) -0.3017(11) 0.0095(8) 0.180(12) Uani 1 1 d . . . . .
C121 C 0.7851(11) 0.1208(10) -0.0096(9) 0.149(8) Uani 1 1 d . . . . .
C123 C 0.4652(4) -0.4055(3) 0.1871(4) 0.172(3) Uiso 1 1 d D . . . .
C124 C 0.4758(7) -0.3831(6) 0.1379(4) 0.172(3) Uiso 1 1 d D . . . .
O232 O 0.4985(6) -0.4345(4) 0.1979(6) 0.172(3) Uiso 1 1 d D . . . .
C126 C 0.4289(9) -0.3477(9) 0.1365(11) 0.172(3) Uiso 1 1 d D . . . .
C125 C 0.5228(9) -0.3515(10) 0.1272(11) 0.172(3) Uiso 1 1 d D . . . .
C127 C 0.4932(12) -0.4272(8) 0.1050(9) 0.172(3) Uiso 1 1 d D . . . .
C58A C 0.0581(7) -0.4963(7) 0.1864(5) 0.0878(15) Uani 1 1 d . . . . .
O1_1 O 0.3726(9) -0.5735(9) 0.2966(6) 0.218(6) Uiso 1 1 d D . . . .
C1_1 C 0.3554(9) -0.5826(8) 0.3462(6) 0.218(6) Uiso 1 1 d D . . . .
C2_1 C 0.3876(8) -0.6253(7) 0.3599(7) 0.218(6) Uiso 1 1 d D . . . .
C3_1 C 0.4412(7) -0.6340(11) 0.3185(9) 0.218(6) Uiso 1 1 d D . . . .
C4_1 C 0.3571(11) -0.6715(8) 0.3732(12) 0.218(6) Uiso 1 1 d D . . . .
O1_2 O 0.2647(7) -0.5519(7) 0.0660(7) 0.184(4) Uiso 1 1 d D . . . .
C1_2 C 0.3030(10) -0.5935(8) 0.0579(6) 0.184(4) Uiso 1 1 d D . . . .
C2_2 C 0.3253(8) -0.6141(7) 0.0082(6) 0.184(4) Uiso 1 1 d D . . . .
C3_2 C 0.3629(10) -0.6610(7) 0.0017(11) 0.184(4) Uiso 1 1 d D . . . .
C4_2 C 0.3511(11) -0.5732(8) -0.0264(9) 0.184(4) Uiso 1 1 d D . . . .
O1_3 O -0.0145(8) -0.4128(7) 0.1290(5) 0.185(5) Uiso 1 1 d D . . . .
C1_3 C -0.0014(13) -0.4297(7) 0.0822(6) 0.185(5) Uiso 1 1 d D . . . .
C2_3 C 0.0112(8) -0.3908(7) 0.0430(6) 0.185(5) Uiso 1 1 d D . . . .
C3_3 C 0.0472(10) -0.3561(9) 0.0524(10) 0.185(5) Uiso 1 1 d D . . . .
C4_3 C 0.0420(11) -0.4228(10) 0.0000(8) 0.185(5) Uiso 1 1 d D . . . .
O1_4 O 0.1607(5) -0.7015(5) 0.3531(4) 0.111(4) Uiso 1 1 d D . . . .
C1_4 C 0.1519(7) -0.7158(7) 0.4008(4) 0.132(7) Uiso 1 1 d D . . . .
C2_4 C 0.1921(7) -0.7560(7) 0.4069(6) 0.162(9) Uiso 1 1 d D . . . .
C3_4 C 0.2469(9) -0.7352(12) 0.3879(11) 0.209(13) Uiso 1 1 d D . . . .
C4_4 C 0.1787(14) -0.7782(14) 0.4566(7) 0.238(16) Uiso 1 1 d D . . . .
O1_5 O 0.0621(7) -0.6964(7) 0.1244(7) 0.175(4) Uiso 1 1 d D . . . .
C1_5 C 0.1003(8) -0.7346(8) 0.1281(6) 0.175(4) Uiso 1 1 d D . . . .
C2_5 C 0.1482(6) -0.7469(6) 0.0830(8) 0.175(4) Uiso 1 1 d D . . . .
C3_5 C 0.1855(10) -0.7054(7) 0.0684(11) 0.175(4) Uiso 1 1 d D . . . .
C4_5 C 0.1781(10) -0.7958(6) 0.0886(11) 0.175(4) Uiso 1 1 d D . . . .
O1_6 O -0.2265(5) -0.5699(4) 0.1803(4) 0.109(3) Uiso 1 1 d D . . . .
C1_6 C -0.2205(8) -0.5980(6) 0.1402(5) 0.140(7) Uiso 1 1 d D . . . .
C2_6 C -0.2489(6) -0.5740(5) 0.1088(5) 0.120(6) Uiso 1 1 d D . . . .
C3_6 C -0.2208(9) -0.5275(6) 0.0884(8) 0.145(8) Uiso 1 1 d D . . . .
C4_6 C -0.2453(11) -0.6093(8) 0.0701(7) 0.169(10) Uiso 1 1 d D . . . .
O1_7 O -0.0479(4) -0.8360(4) 0.4212(4) 0.098(3) Uiso 1 1 d D . . . .
C1_7 C -0.0578(6) -0.8428(7) 0.4704(4) 0.124(6) Uiso 1 1 d D . . . .
C2_7 C -0.0172(6) -0.8793(6) 0.4809(6) 0.159(9) Uiso 1 1 d D . . . .
C3_7 C 0.0395(7) -0.8637(10) 0.4552(10) 0.170(10) Uiso 1 1 d D . . . .
C4_7 C -0.0261(11) -0.9287(8) 0.4649(11) 0.190(11) Uiso 1 1 d D . . . .
O1_8 O 0.8972(4) -0.0770(4) 0.3281(4) 0.099(3) Uiso 1 1 d D . . . .
C1_8 C 0.8796(7) -0.0834(6) 0.3781(4) 0.119(6) Uiso 1 1 d D . . . .
C2_8 C 0.9089(7) -0.1238(7) 0.3975(6) 0.157(9) Uiso 1 1 d D . . . .
C3_8 C 0.9678(8) -0.1132(15) 0.3781(11) 0.232(16) Uiso 1 1 d D . . . .
C4_8 C 0.8878(12) -0.1293(14) 0.4514(5) 0.203(13) Uiso 1 1 d D . . . .
O1_9 O 0.8162(6) -0.1169(5) 0.0951(5) 0.139(5) Uiso 1 1 d D . . . .
C1_9 C 0.8509(7) -0.1584(6) 0.0986(6) 0.120(6) Uiso 1 1 d D . . . .
C2_9 C 0.8817(9) -0.1846(7) 0.0522(7) 0.216(14) Uiso 1 1 d D . . . .
C3_9 C 0.9098(12) -0.2360(7) 0.0517(13) 0.214(14) Uiso 1 1 d D . . . .
C4_9 C 0.9201(14) -0.1481(10) 0.0213(16) 0.30(2) Uiso 1 1 d D . . . .
O1_10 O 0.5352(9) 0.0102(8) 0.1101(6) 0.221(6) Uiso 1 1 d D . . . .
C1_10 C 0.5501(11) -0.0225(9) 0.0714(7) 0.221(6) Uiso 1 1 d D . . . .
C2_10 C 0.5957(9) -0.0095(7) 0.0262(6) 0.221(6) Uiso 1 1 d D . . . .
C3_10 C 0.5775(14) 0.0395(8) 0.0081(12) 0.221(6) Uiso 1 1 d D . . . .
C4_10 C 0.6080(13) -0.0497(8) -0.0105(8) 0.221(6) Uiso 1 1 d D . . . .
O1_11 O 0.6794(5) -0.2174(5) 0.3917(4) 0.115(4) Uiso 1 1 d D . . . .
C1_11 C 0.6682(9) -0.2197(9) 0.4413(4) 0.177(5) Uiso 1 1 d D . . . .
C2_11 C 0.7055(7) -0.2565(8) 0.4560(6) 0.177(5) Uiso 1 1 d D . . . .
C3_11 C 0.7585(8) -0.2326(10) 0.4376(9) 0.177(5) Uiso 1 1 d D . . . .
C4_11 C 0.6835(11) -0.2642(12) 0.5097(6) 0.177(5) Uiso 1 1 d D . . . .
O1_12 O 0.6106(7) -0.2799(6) 0.1698(7) 0.178(4) Uiso 1 1 d D . . . .
C1_12 C 0.6401(10) -0.3239(7) 0.1763(6) 0.178(4) Uiso 1 1 d D . . . .
C2_12 C 0.6753(7) -0.3509(6) 0.1313(8) 0.178(4) Uiso 1 1 d D . . . .
C3_12 C 0.7222(9) -0.3185(8) 0.1147(11) 0.178(4) Uiso 1 1 d D . . . .
C4_12 C 0.6917(11) -0.4053(6) 0.1366(11) 0.178(4) Uiso 1 1 d D . . . .
O1_13 O 0.3398(5) -0.1715(5) 0.1649(4) 0.124(4) Uiso 1 1 d D . . . .
C1_13 C 0.3614(8) -0.2049(6) 0.1267(5) 0.141(8) Uiso 1 1 d D . . . .
C2_13 C 0.3406(7) -0.1942(6) 0.0868(5) 0.126(6) Uiso 1 1 d D . . . .
C3_13 C 0.3659(11) -0.2328(7) 0.0484(7) 0.167(9) Uiso 1 1 d D . . . .
C4_13 C 0.3522(13) -0.1421(6) 0.0677(10) 0.194(12) Uiso 1 1 d D . . . .
O1_14 O 0.4619(10) -0.3499(10) 0.4878(6) 0.275(9) Uiso 1 1 d D . . . .
C1_14 C 0.4484(7) -0.3389(16) 0.5364(6) 0.275(9) Uiso 1 1 d D . . . .
C2_14 C 0.4916(8) -0.3500(9) 0.5572(6) 0.275(9) Uiso 1 1 d D . . . .
C3_14 C 0.5476(8) -0.3476(18) 0.5192(12) 0.275(9) Uiso 1 1 d D . . . .
C4_14 C 0.486(2) -0.3987(13) 0.5849(16) 0.275(9) Uiso 0.255(5) 1 d D . P A 2
Cl3_15 Cl 0.1598(2) -0.09728(17) 0.40833(18) 0.1335(18) Uani 1 1 d D . . . .
Cl2_15 Cl 0.1247(3) -0.1297(3) 0.3355(2) 0.195(4) Uani 1 1 d D . . . .
C1CL_15 C 0.15850(18) -0.14793(17) 0.37454(16) 0.162(11) Uani 1 1 d D . . . .
Cl1_15 Cl 0.1276(3) -0.19678(19) 0.4123(2) 0.218(5) Uani 1 1 d D . . . .
Cl1_19 Cl -0.2743(2) -0.3506(3) 0.3527(3) 0.1508(18) Uani 0.745(5) 1 d D . P A
1
Cl3_19 Cl -0.3552(3) -0.3664(3) 0.3137(2) 0.1508(18) Uani 0.745(5) 1 d D . P A
1
Cl2_19 Cl -0.3876(2) -0.3447(3) 0.4139(2) 0.1508(18) Uani 0.745(5) 1 d D . P A
1
C1CL_19 C -0.3409(2) -0.3338(2) 0.3560(2) 0.171(7) Uiso 0.745(5) 1 d D . P A 1
Cl3_20 Cl -0.1597(2) -0.42965(17) 0.13780(18) 0.149(2) Uani 1 1 d D . . . .
Cl1_20 Cl -0.1288(2) -0.33059(19) 0.13944(19) 0.165(3) Uani 1 1 d D . . . .
Cl2_20 Cl -0.2113(2) -0.3701(2) 0.22241(15) 0.152(2) Uani 1 1 d D . . . .
C1CL_20 C -0.15086(19) -0.38437(16) 0.17349(14) 0.121(7) Uani 1 1 d D . . . .
Cl3_21 Cl 0.0211(2) -0.75636(18) 0.5504(2) 0.146(2) Uani 1 1 d D . . . .
Cl2_21 Cl 0.0724(3) -0.6651(2) 0.5186(2) 0.179(3) Uani 1 1 d D . . . .
Cl1_21 Cl 0.0966(3) -0.7268(2) 0.5903(3) 0.224(5) Uani 1 1 d D . . . .
C1CL_21 C 0.0465(2) -0.70589(16) 0.56731(17) 0.146(9) Uani 1 1 d D . . . .
Cl2_23 Cl 0.0579(3) -0.0751(3) 0.2546(2) 0.201(3) Uani 1 1 d D . . . .
Cl1_23 Cl 0.1626(3) -0.0363(3) 0.2101(3) 0.213(4) Uani 1 1 d D . . . .
Cl3_23 Cl 0.1099(4) -0.0731(4) 0.1517(2) 0.240(5) Uani 1 1 d D . . . .
C1CL_23 C 0.1001(2) -0.0427(2) 0.2049(2) 0.163(10) Uani 1 1 d D . . . .
C1CL_25 C 0.6713(3) -0.1781(3) 0.0622(2) 0.181(11) Uiso 1 1 d D . . . .
Cl1_25 Cl 0.6485(5) -0.1270(3) 0.0343(4) 0.314(8) Uani 1 1 d D . . . .
Cl2_25 Cl 0.7379(3) -0.1725(4) 0.0582(4) 0.342(11) Uani 1 1 d D . . . .
Cl3_25 Cl 0.6675(3) -0.2339(3) 0.0365(3) 0.204(4) Uani 1 1 d D . . . .
C1CL_26 C 0.0497(4) -0.2221(4) 0.1469(4) 0.172(17) Uiso 0.581(5) 1 d D . P B 1
Cl1_26 Cl 0.0141(6) -0.1974(5) 0.2041(3) 0.222(3) Uani 0.581(5) 1 d D . P B 1
Cl2_26 Cl 0.0089(6) -0.2592(4) 0.1307(5) 0.222(3) Uani 0.581(5) 1 d D . P B 1
Cl3_26 Cl 0.0723(6) -0.1743(5) 0.1045(4) 0.222(3) Uani 0.581(5) 1 d D . P B 1
Cl1_27 Cl -0.1293(5) -0.2161(4) 0.2144(3) 0.166(2) Uani 0.581(5) 1 d D . P B 1
Cl2_27 Cl -0.1248(5) -0.1851(3) 0.3031(4) 0.166(2) Uani 0.581(5) 1 d D . P B 1
Cl3_27 Cl -0.1743(4) -0.2747(3) 0.3005(4) 0.166(2) Uani 0.581(5) 1 d D . P B 1
C1CL_27 C -0.1626(3) -0.2144(3) 0.2768(3) 0.109(10) Uani 0.581(5) 1 d D . P B 1
Cl1_28 Cl 0.6099(4) 0.2573(3) 0.0791(3) 0.235(3) Uani 1 1 d D . . . .
Cl2_28 Cl 0.5731(4) 0.1615(3) 0.0746(3) 0.235(3) Uani 1 1 d D . . . .
Cl3_28 Cl 0.5207(4) 0.2214(4) 0.1588(2) 0.235(3) Uani 1 1 d D . . . .
C1CL_28 C 0.5823(3) 0.2046(3) 0.1121(2) 0.180(11) Uiso 1 1 d D . . . .
Cl1_29 Cl 0.2154(5) 0.0021(4) 0.5240(4) 0.162(2) Uani 0.578(6) 1 d D . P C 1
Cl2_29 Cl 0.2552(4) 0.0876(3) 0.4645(4) 0.162(2) Uani 0.578(6) 1 d D . P C 1
Cl3_29 Cl 0.1730(4) 0.0347(4) 0.4510(4) 0.162(2) Uani 0.578(6) 1 d D . P C 1
C1CL_29 C 0.2305(3) 0.0292(3) 0.4668(3) 0.107(7) Uiso 0.578(6) 1 d D . P C 1
Cl3_30 Cl -0.2165(3) -0.3815(3) 0.4996(3) 0.156(2) Uani 0.745(5) 1 d D . P A 1
Cl2_30 Cl -0.2776(5) -0.4665(4) 0.5379(4) 0.240(3) Uani 0.745(5) 1 d D . P A 1
Cl1_30 Cl -0.2959(3) -0.4069(3) 0.4623(3) 0.156(2) Uani 0.745(5) 1 d D . P A 1
C1CL_30 C -0.2476(3) -0.4303(3) 0.4865(3) 0.171(7) Uiso 0.745(5) 1 d D . P A 1
Cl1_31 Cl 0.1040(3) -0.6379(2) 0.0010(2) 0.194(3) Uani 1 1 d D . . . .
Cl2_31 Cl 0.1883(3) -0.5844(4) 0.0098(5) 0.303(8) Uani 1 1 d D . . . .
Cl3_31 Cl 0.0859(4) -0.5322(2) 0.0170(3) 0.251(5) Uani 1 1 d D . . . .
C1CL_31 C 0.1181(3) -0.5883(3) 0.0289(2) 0.239(17) Uiso 1 1 d D . . . .
Cl1_32 Cl 0.4134(4) 0.1335(3) 0.4616(3) 0.241(3) Uani 1 1 d D . . . .
Cl2_32 Cl 0.4510(4) 0.2227(3) 0.4077(3) 0.241(3) Uani 1 1 d D . . . .
Cl3_32 Cl 0.3676(4) 0.1730(3) 0.3928(3) 0.241(3) Uani 1 1 d D . . . .
C1CL_32 C 0.4264(3) 0.1650(2) 0.4066(2) 0.210(13) Uiso 1 1 d D . . . .
Cl1_33 Cl 0.9335(4) 0.1318(3) 0.0174(3) 0.171(2) Uani 0.662(6) 1 d D . P D 1
Cl2_33 Cl 1.0234(3) 0.0582(4) -0.0234(3) 0.171(2) Uani 0.662(6) 1 d D . P D 1
Cl3_33 Cl 0.9264(3) 0.0568(4) -0.0445(3) 0.171(2) Uani 0.662(6) 1 d D . P D 1
C1CL_33 C 0.9525(3) 0.0699(3) -0.0011(2) 0.098(7) Uiso 0.662(6) 1 d D . P D 1
Cl2_34 Cl 0.6713(5) 0.3905(3) 0.3609(4) 0.243(3) Uani 1 1 d D . . . .
Cl1_34 Cl 0.6554(5) 0.2873(3) 0.3866(3) 0.243(3) Uani 1 1 d D . . . .
Cl3_34 Cl 0.6356(5) 0.3296(3) 0.3041(3) 0.243(3) Uani 1 1 d D . . . .
C1CL_34 C 0.6755(3) 0.3306(3) 0.3391(3) 0.252(18) Uiso 1 1 d D . . . .
Cl1_35 Cl 0.3732(7) -0.0291(4) 0.1241(5) 0.243(5) Uani 0.531(8) 1 d D . P E 1
Cl2_35 Cl 0.3997(6) 0.0726(5) 0.1188(5) 0.243(5) Uani 0.531(8) 1 d D . P E 1
Cl3_35 Cl 0.3066(6) 0.0402(6) 0.1970(4) 0.243(5) Uani 0.531(8) 1 d D . P E 1
C1CL_35 C 0.3727(5) 0.0228(4) 0.1572(4) 0.35(4) Uiso 0.531(8) 1 d D . P E 1
Cl1_36 Cl -0.0148(3) -0.7606(4) 0.0696(7) 0.228(10) Uani 0.616(16) 1 d D . P F
1
Cl2_36 Cl -0.0844(5) -0.6746(3) 0.0619(4) 0.180(6) Uani 0.616(16) 1 d D . P F 1
Cl3_36 Cl -0.1308(4) -0.7653(4) 0.1051(5) 0.186(6) Uani 0.616(16) 1 d D . P F 1
C1CL_36 C -0.0782(4) -0.7273(3) 0.0966(3) 0.093(8) Uiso 0.616(16) 1 d D . P F 1
Cl1_37 Cl 0.3355(5) -0.6812(6) 0.1600(4) 0.304(7) Uiso 1 1 d D . . . .
Cl2_37 Cl 0.4189(4) -0.6849(6) 0.2000(4) 0.301(6) Uiso 1 1 d D . . . .
Cl3_37 Cl 0.3085(5) -0.6999(7) 0.2612(3) 0.349(8) Uiso 1 1 d D . . . .
C1CL_37 C 0.3501(4) -0.6685(4) 0.2104(3) 0.264(19) Uiso 1 1 d D . . . .
Cl1_38 Cl 0.4553(5) -0.4623(4) -0.0224(6) 0.293(6) Uiso 1 1 d D . . . .
Cl2_38 Cl 0.3698(4) -0.3937(5) -0.0321(5) 0.305(7) Uiso 1 1 d D . . . .
Cl3_38 Cl 0.4576(6) -0.3570(4) -0.0126(7) 0.392(11) Uiso 1 1 d D . . . .
C1CL_38 C 0.4159(4) -0.4060(4) -0.0029(3) 0.29(2) Uiso 1 1 d D . . . .
Cl1_39 Cl -0.1391(6) -0.2278(7) 0.2354(4) 0.166(2) Uani 0.419(5) 1 d D . P B 2
C1CL_39 C -0.1284(4) -0.1920(4) 0.2777(4) 0.109(10) Uani 0.419(5) 1 d D . P B 2
Cl3_39 Cl -0.1730(4) -0.2056(6) 0.3357(4) 0.166(2) Uani 0.419(5) 1 d D . P B 2
Cl2_39 Cl -0.0608(4) -0.2020(6) 0.2738(5) 0.166(2) Uani 0.419(5) 1 d D . P B 2
C1CL_40 C 0.2101(4) 0.0185(3) 0.4704(3) 0.107(7) Uiso 0.422(6) 1 d D . P C 2
Cl1_40 Cl 0.2149(6) 0.0777(4) 0.4433(4) 0.162(2) Uani 0.422(6) 1 d D . P C 2
Cl3_40 Cl 0.1432(4) 0.0017(5) 0.4897(5) 0.162(2) Uani 0.422(6) 1 d D . P C 2
Cl2_40 Cl 0.2324(6) 0.0168(6) 0.5185(5) 0.162(2) Uani 0.422(6) 1 d D . P C 2
Cl1_41 Cl 0.2041(8) -0.9260(6) 0.1322(5) 0.411(7) Uiso 1 1 d D . . G 2
Cl2_41 Cl 0.2441(8) -1.0148(5) 0.0759(7) 0.411(7) Uiso 1 1 d D . . G 2
Cl3_41 Cl 0.1792(7) -0.9370(7) 0.0479(5) 0.411(7) Uiso 1 1 d D . . G 2
C1CL_41 C 0.2277(4) -0.9504(5) 0.0743(4) 0.43(4) Uiso 1 1 d D . . G 2
Cl1_42 Cl 0.1327(8) -0.8091(7) 0.3156(5) 0.282(5) Uiso 0.549(7) 1 d D . P H 2
C1CL_42 C 0.1081(5) -0.8232(5) 0.2716(4) 0.168(17) Uiso 0.549(7) 1 d D . P H 2
Cl2_42 Cl 0.1535(9) -0.8076(7) 0.2144(4) 0.282(5) Uiso 0.549(7) 1 d D . P H 2
Cl3_42 Cl 0.0968(8) -0.8864(5) 0.2747(7) 0.282(5) Uiso 0.549(7) 1 d D . P H 2
Cl1_43 Cl -0.3848(6) -0.5604(3) 0.4954(4) 0.240(3) Uani 0.745(5) 1 d D . P A 1
Cl2_43 Cl -0.3835(6) -0.4791(5) 0.4293(3) 0.240(3) Uani 0.745(5) 1 d D . P A 1
Cl3_43 Cl -0.4111(5) -0.4596(4) 0.5294(3) 0.240(3) Uani 0.745(5) 1 d D . P A 1
C1CL_43 C -0.4148(3) -0.5014(4) 0.4881(3) 0.171(7) Uiso 0.745(5) 1 d D . P A 1
Cl1_44 Cl 0.5509(11) -0.5307(8) 0.3193(5) 0.248(5) Uani 0.323(8) 1 d D . P I 1
Cl2_44 Cl 0.6003(9) -0.4457(6) 0.2646(8) 0.248(5) Uani 0.323(8) 1 d D . P I 1
Cl3_44 Cl 0.5755(11) -0.5252(8) 0.2175(5) 0.248(5) Uani 0.323(8) 1 d D . P I 1
C1CL_44 C 0.5552(6) -0.4910(6) 0.2703(5) 0.41(7) Uiso 0.323(8) 1 d D . P I 1
Cl3_45 Cl 0.0549(7) -1.0101(9) 0.3982(6) 0.282(5) Uiso 0.451(7) 1 d D . P H 3
C1CL_45 C 0.1024(5) -0.9939(6) 0.3422(5) 0.29(5) Uiso 0.451(7) 1 d D . P H 3
Cl2_45 Cl 0.1564(6) -0.9671(10) 0.3491(8) 0.282(5) Uiso 0.451(7) 1 d D . P H 3
Cl1_45 Cl 0.0713(7) -0.9531(9) 0.3110(6) 0.282(5) Uiso 0.451(7) 1 d D . P H 3
Cl1_46 Cl -0.0308(6) -0.7378(6) 0.0923(9) 0.211(13) Uani 0.384(16) 1 d D . P F
2
C1CL_46 C -0.0977(4) -0.7512(5) 0.1036(4) 0.13(2) Uiso 0.384(16) 1 d D . P F 2
Cl3_46 Cl -0.0980(7) -0.8063(4) 0.0752(7) 0.180(10) Uani 0.384(16) 1 d D . P F
2
Cl2_46 Cl -0.1328(7) -0.7016(5) 0.0846(6) 0.181(11) Uani 0.384(16) 1 d D . P F
2
Cl1_47 Cl 0.5147(12) -0.2430(7) 0.0266(7) 0.614(14) Uiso 1 1 d D . . J 2
Cl2_47 Cl 0.5202(13) -0.1411(5) -0.0071(9) 0.614(14) Uiso 1 1 d D . . J 2
Cl3_47 Cl 0.5871(10) -0.2196(9) -0.0690(7) 0.614(14) Uiso 1 1 d D . . J 2
C1CL_47 C 0.5244(7) -0.2033(6) -0.0233(6) 0.69(10) Uiso 1 1 d D . . J 2
Cl3_48 Cl 0.8807(5) 0.0253(6) -0.0277(6) 0.171(2) Uani 0.338(6) 1 d D . P D 2
C1CL_48 C 0.9309(5) 0.0454(4) -0.0098(4) 0.098(7) Uiso 0.338(6) 1 d D . P D 2
Cl2_48 Cl 0.9958(4) 0.0250(6) -0.0500(6) 0.171(2) Uani 0.338(6) 1 d D . P D 2
Cl1_48 Cl 0.9240(7) 0.1104(4) -0.0052(6) 0.171(2) Uani 0.338(6) 1 d D . P D 2
C1CL_49 C 0.5820(6) -0.5151(8) 0.1953(5) 0.41(7) Uiso 0.290(8) 1 d D . P K 2
Cl1_49 Cl 0.5311(7) -0.5558(11) 0.2217(8) 0.248(5) Uani 0.290(8) 1 d D . P K 2
Cl3_49 Cl 0.6045(9) -0.5172(14) 0.1326(5) 0.248(5) Uani 0.290(8) 1 d D . P K 2
Cl2_49 Cl 0.6363(6) -0.5298(14) 0.2145(7) 0.248(5) Uani 0.290(8) 1 d D . P K 2
C1CL_50 C 0.5657(6) -0.6416(6) 0.1666(5) 0.41(7) Uiso 0.387(8) 1 d D . P L 3
Cl1_50 Cl 0.5546(8) -0.6744(7) 0.2207(7) 0.248(5) Uani 0.387(8) 1 d D . P L 3
Cl2_50 Cl 0.5305(7) -0.5823(6) 0.1771(9) 0.248(5) Uani 0.387(8) 1 d D . P L 3
Cl3_50 Cl 0.6353(6) -0.6368(9) 0.1352(8) 0.248(5) Uani 0.387(8) 1 d D . P L 3
Cl1_52 Cl 0.4055(7) -0.0529(5) 0.1139(6) 0.243(5) Uani 0.469(8) 1 d D . P E 2
C1CL_52 C 0.3682(5) -0.0073(4) 0.1559(4) 0.35(4) Uiso 0.469(8) 1 d D . P E 2
Cl3_52 Cl 0.3019(5) 0.0035(6) 0.1565(6) 0.243(5) Uani 0.469(8) 1 d D . P E 2
Cl2_52 Cl 0.4006(6) 0.0480(5) 0.1434(7) 0.243(5) Uani 0.469(8) 1 d D . P E 2
C1CL_53 C 0.0568(5) -0.2330(4) 0.1137(4) 0.16(2) Uiso 0.419(5) 1 d D . P B 2
Cl2_53 Cl -0.0136(5) -0.2365(7) 0.1410(6) 0.222(3) Uani 0.419(5) 1 d D . P B 2
Cl3_53 Cl 0.0777(7) -0.2367(7) 0.0513(4) 0.222(3) Uani 0.419(5) 1 d D . P B 2
Cl1_53 Cl 0.0755(7) -0.1780(6) 0.1297(6) 0.222(3) Uani 0.419(5) 1 d D . P B 2
C1CL_54 C -0.2721(5) -0.4231(6) 0.4794(4) 0.171(7) Uiso 0.255(5) 1 d D . P A 2
Cl1_54 Cl -0.3412(5) -0.4056(9) 0.5105(6) 0.156(2) Uani 0.255(5) 1 d D . P A 2
Cl3_54 Cl -0.2558(7) -0.4170(9) 0.4174(4) 0.156(2) Uani 0.255(5) 1 d D . P A 2
Cl2_54 Cl -0.2317(6) -0.3875(11) 0.4976(7) 0.156(2) Uani 0.255(5) 1 d D . P A 2
Cl3_55 Cl -0.3420(9) -0.3607(9) 0.2865(5) 0.1508(18) Uani 0.255(5) 1 d D . P A
2
C1CL_55 C -0.3493(5) -0.3556(5) 0.3466(4) 0.171(7) Uiso 0.255(5) 1 d D . P A 2
Cl1_55 Cl -0.2887(6) -0.3399(7) 0.3504(7) 0.1508(18) Uani 0.255(5) 1 d D . P A
2
Cl2_55 Cl -0.3693(7) -0.4111(6) 0.3782(6) 0.1508(18) Uani 0.255(5) 1 d D . P A
2


_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
Se1G C15D 1.923(6) . ?
Se1G C121 1.99(3) . ?
Se1C C15A 1.948(8) . ?
Se1C C122 2.00(2) . ?
O8F C9F 1.274(17) . ?
O2A C110 1.210(18) . ?
N8F H8F 0.8800 . ?
N8F C9F 1.359(18) . ?
N8F C10F 1.393(19) . ?
N6B H6B 0.8800 . ?
N6B C51A 1.367(19) . ?
N6B C7B 1.35(2) . ?
N3F H3F 0.8800 . ?
N3F C3F 1.268(17) . ?
N3F C4F 1.459(19) . ?
O2C H2C 0.8400 . ?
O2C C47A 1.346(10) . ?
O3F C3F 1.249(15) . ?
O8B C9B 1.240(15) . ?
N6F C7F 1.36(2) . ?
N6F C51D 1.407(13) . ?
N5F H5F 0.8800 . ?
N5F C42D 1.433(13) . ?
N5F C6F 1.36(2) . ?
N8B H8B 0.8800 . ?
N8B C9B 1.295(17) . ?
N8B C10B 1.418(19) . ?
O3H H3H 0.8400 . ?
O3H C88D 1.370(11) . ?
N11B H11B 0.8800 . ?
N11B C92A 1.402(13) . ?
N11B C13B 1.352(19) . ?
O3B C3B 1.29(2) . ?
N3B H3B 0.8800 . ?
N3B C3B 1.33(2) . ?
N3B C4B 1.491(19) . ?
C42D C43D 1.3900 . ?
C42D C50D 1.3900 . ?
C43D H43D 0.9500 . ?
C43D C44D 1.3900 . ?
C44D H44D 0.9500 . ?
C44D C45D 1.3900 . ?
C45D H45D 0.9500 . ?
C45D C46D 1.3900 . ?
C46D C50D 1.3900 . ?
C46D C47D 1.3900 . ?
C50D N6D 1.3900 . ?
N6D C49D 1.3900 . ?
C49D C48D 1.3900 . ?
C49D C7F 1.470(14) . ?
C48D H48D 0.9500 . ?
C48D C47D 1.3900 . ?
C47D O2H 1.350(10) . ?
C7F O6F 1.189(18) . ?
C9B C67A 1.495(18) . ?
C3F C26D 1.447(16) . ?
N11F H11F 0.8800 . ?
N11F C13F 1.37(2) . ?
N11F C92D 1.432(13) . ?
C13F C90D 1.493(17) . ?
C13F O11F 1.177(19) . ?
N9F H9F 0.8800 . ?
N9F C11F 1.36(2) . ?
N9F C74D 1.428(15) . ?
N10B H10C 0.8800 . ?
N10B C83A 1.408(14) . ?
N10B C12B 1.38(2) . ?
C110 O3A 1.319(19) . ?
C110 C108 1.453(19) . ?
C9F C67D 1.454(16) . ?
N10F H10F 0.8800 . ?
N10F C83D 1.427(14) . ?
N10F C12F 1.34(2) . ?
C69A N10A 1.3900 . ?
C69A C70A 1.3900 . ?
C69A C10B 1.458(14) . ?
N10A C73A 1.3900 . ?
C73A C72A 1.3900 . ?
C73A C11B 1.433(17) . ?
C72A H72A 0.9500 . ?
C72A C71A 1.3900 . ?
C71A H71A 0.9500 . ?
C71A C70A 1.3900 . ?
C70A H70A 0.9500 . ?
C92A C93A 1.3900 . ?
C92A C100 1.3900 . ?
C93A H93A 0.9500 . ?
C93A C94A 1.3900 . ?
C94A H94A 0.9500 . ?
C94A C95A 1.3900 . ?
C95A H95A 0.9500 . ?
C95A C96A 1.3900 . ?
C96A C100 1.3900 . ?
C96A C97A 1.3900 . ?
C100 N13A 1.3900 . ?
N13A C99A 1.3900 . ?
C99A C98A 1.3900 . ?
C99A C14B 1.468(19) . ?
C98A H98A 0.9500 . ?
C98A C97A 1.3900 . ?
C97A O1_6 1.324(12) . ?
C10F H10A 0.9900 . ?
C10F H10B 0.9900 . ?
C10F C69D 1.446(15) . ?
N9B H9B 0.8800 . ?
N9B C74A 1.424(14) . ?
N9B C11B 1.34(2) . ?
O3G C6G 1.37(2) . ?
O3G C7G 1.48(3) . ?
O3A C111 1.45(2) . ?
C51A C52A 1.38(2) . ?
C51A C59A 1.44(2) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.43(2) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.36(2) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.41(2) . ?
C55A C59A 1.41(2) . ?
C55A C56A 1.35(2) . ?
C59A N8A 1.37(2) . ?
N8A C58A 1.39(2) . ?
C57A H57A 0.9500 . ?
C57A C56A 1.37(2) . ?
C57A C58A 1.37(2) . ?
C56A O1_3 1.38(2) . ?
N5B H5B 0.8800 . ?
N5B C42A 1.394(17) . ?
N5B C6B 1.40(2) . ?
O1C H1C 0.8400 . ?
O1C C6A 1.380(13) . ?
O7B C8B 1.18(2) . ?
C7B O6B 1.26(2) . ?
C7B C49A 1.440(17) . ?
N4F H4F 0.8800 . ?
N4F C33D 1.387(13) . ?
N4F C5F 1.37(2) . ?
C83D C84D 1.3900 . ?
C83D C91D 1.3900 . ?
C84D H84D 0.9500 . ?
C84D C85D 1.3900 . ?
C85D H85D 0.9500 . ?
C85D C86D 1.3900 . ?
C86D H86D 0.9500 . ?
C86D C87D 1.3900 . ?
C87D C91D 1.3900 . ?
C87D C88D 1.3900 . ?
C91D N11D 1.3900 . ?
N11D C90D 1.3900 . ?
C90D C89D 1.3900 . ?
C89D H89D 0.9500 . ?
C89D C88D 1.3900 . ?
N7B H7B 0.8800 . ?
N7B C8B 1.32(2) . ?
N7B C60A 1.385(17) . ?
N12B H12B 0.8800 . ?
N12B C101 1.399(15) . ?
N12B C14B 1.37(2) . ?
C10B H10D 0.9900 . ?
C10B H10E 0.9900 . ?
O3C H3C 0.8400 . ?
O3C C88A 1.357(11) . ?
O2G C6G 1.27(2) . ?
C2F N2F 1.36(2) . ?
C2F O2F 1.27(2) . ?
C2F C17D 1.42(2) . ?
C33D C34D 1.3900 . ?
C33D C41D 1.3900 . ?
C34D H34D 0.9500 . ?
C34D C35D 1.3900 . ?
C35D H35D 0.9500 . ?
C35D C36D 1.3900 . ?
C36D H36D 0.9500 . ?
C36D C37D 1.3900 . ?
C37D C41D 1.3900 . ?
C37D C38D 1.3900 . ?
C41D N5D 1.3900 . ?
N5D C40D 1.3900 . ?
C40D C39D 1.3900 . ?
C40D C6F 1.488(18) . ?
C39D H39D 0.9500 . ?
C39D C38D 1.3900 . ?
C38D O1_9 1.316(15) . ?
O11B C13B 1.193(19) . ?
C83A C84A 1.3900 . ?
C83A C91A 1.3900 . ?
C84A H84A 0.9500 . ?
C84A C85A 1.3900 . ?
C85A H85A 0.9500 . ?
C85A C86A 1.3900 . ?
C86A H86A 0.9500 . ?
C86A C87A 1.3900 . ?
C87A C91A 1.3900 . ?
C87A C88A 1.3900 . ?
C91A N12A 1.3900 . ?
N12A C90A 1.3900 . ?
C90A C89A 1.3900 . ?
C90A C13B 1.465(17) . ?
C89A H89A 0.9500 . ?
C89A C88A 1.3900 . ?
N2F H2F 0.8800 . ?
N2F C19D 1.422(17) . ?
O9F C11F 1.168(17) . ?
O9B C11B 1.250(17) . ?
O1B C1B 1.218(18) . ?
C101 C102 1.3900 . ?
C101 C109 1.3900 . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 C109 1.3900 . ?
C105 C106 1.3900 . ?
C109 N14A 1.3900 . ?
N14A C108 1.3900 . ?
C108 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C106 1.3900 . ?
C106 O1_7 1.365(12) . ?
O12B C14B 1.192(18) . ?
N4B H4B 0.8800 . ?
N4B C33A 1.395(15) . ?
N4B C5B 1.25(2) . ?
C8B C58A 1.54(3) . ?
C12F C81D 1.439(19) . ?
C12F O10F 1.19(2) . ?
C11F C73D 1.447(16) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C4F C28D 1.491(15) . ?
C19D C20D 1.3900 . ?
C19D C27D 1.3900 . ?
C20D H20D 0.9500 . ?
C20D C21D 1.3900 . ?
C21D H21D 0.9500 . ?
C21D C22D 1.3900 . ?
C22D H22D 0.9500 . ?
C22D C23D 1.3900 . ?
C23D C27D 1.3900 . ?
C23D C24D 1.3900 . ?
C27D N3D 1.3900 . ?
N3D C26D 1.3900 . ?
C26D C25D 1.3900 . ?
C25D H25D 0.9500 . ?
C25D C24D 1.3900 . ?
C24D O1_8 1.334(12) . ?
O2B C2B 1.26(2) . ?
C33A C34A 1.3900 . ?
C33A C41A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.3900 . ?
C37A C41A 1.3900 . ?
C37A C38A 1.3900 . ?
C41A N6A 1.3900 . ?
N6A C40A 1.3900 . ?
C40A C39A 1.3900 . ?
C40A C6B 1.41(2) . ?
C39A H39A 0.9500 . ?
C39A C38A 1.3900 . ?
C38A O1_2 1.338(18) . ?
C5F O4F 1.177(17) . ?
C5F C32D 1.426(17) . ?
C92D C93D 1.3900 . ?
C92D C1E 1.3900 . ?
C93D H93D 0.9500 . ?
C93D C94D 1.3900 . ?
C94D H94D 0.9500 . ?
C94D C95D 1.3900 . ?
C95D H95D 0.9500 . ?
C95D C96D 1.3900 . ?
C96D C1E 1.3900 . ?
C96D C97D 1.3900 . ?
C1E N12D 1.3900 . ?
N12D C99D 1.3900 . ?
C99D C98D 1.3900 . ?
C99D C14F 1.48(2) . ?
C98D H98D 0.9500 . ?
C98D C97D 1.3900 . ?
C97D O1_13 1.439(14) . ?
N1B H1B 0.8800 . ?
N1B C10A 1.379(16) . ?
N1B C1B 1.38(2) . ?
C10D C11D 1.3900 . ?
C10D C18D 1.3900 . ?
C10D N1F 1.426(17) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.3900 . ?
C12D H12D 0.9500 . ?
C12D C13D 1.3900 . ?
C13D H13D 0.9500 . ?
C13D C14D 1.3900 . ?
C14D C18D 1.3900 . ?
C14D C15D 1.3900 . ?
C18D N2D 1.3900 . ?
N2D C17D 1.3900 . ?
C17D C16D 1.3900 . ?
C16D H16D 0.9500 . ?
C16D C15D 1.3900 . ?
C74A C75A 1.3900 . ?
C74A C82A 1.3900 . ?
C75A H75A 0.9500 . ?
C75A C76A 1.3900 . ?
C76A H76A 0.9500 . ?
C76A C77A 1.3900 . ?
C77A H77A 0.9500 . ?
C77A C78A 1.3900 . ?
C78A C82A 1.3900 . ?
C78A C79A 1.3900 . ?
C82A N11A 1.3900 . ?
N11A C81A 1.3900 . ?
C81A C80A 1.3900 . ?
C81A C12B 1.457(18) . ?
C80A H80A 0.9500 . ?
C80A C79A 1.3900 . ?
C79A O1_5 1.375(18) . ?
C6F O5F 1.22(2) . ?
C8F O7F 1.19(2) . ?
C8F C58D 1.41(2) . ?
C8F N7F 1.39(2) . ?
N1G H1G 0.8800 . ?
N1G C1D 1.406(15) . ?
N1G C1G 1.34(2) . ?
C74D C75D 1.3900 . ?
C74D C82D 1.3900 . ?
C75D H75D 0.9500 . ?
C75D C76D 1.3900 . ?
C76D H76D 0.9500 . ?
C76D C77D 1.3900 . ?
C77D H77D 0.9500 . ?
C77D C78D 1.3900 . ?
C78D C82D 1.3900 . ?
C78D C79D 1.3900 . ?
C82D N10D 1.3900 . ?
N10D C81D 1.3900 . ?
C81D C80D 1.3900 . ?
C80D H80D 0.9500 . ?
C80D C79D 1.3900 . ?
C79D O1_12 1.359(17) . ?
C3B C26A 1.42(2) . ?
C60A C61A 1.3900 . ?
C60A C68A 1.3900 . ?
C61A H61A 0.9500 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9500 . ?
C62A C63A 1.3900 . ?
C63A H63A 0.9500 . ?
C63A C64A 1.3900 . ?
C64A C68A 1.3900 . ?
C64A C65A 1.3900 . ?
C68A N9A 1.3900 . ?
N9A C67A 1.3900 . ?
C67A C66A 1.3900 . ?
C66A H66A 0.9500 . ?
C66A C65A 1.3900 . ?
C65A O1_4 1.327(13) . ?
C12B O10B 1.21(2) . ?
C51D C52D 1.3900 . ?
C51D C59D 1.3900 . ?
C52D H52D 0.9500 . ?
C52D C53D 1.3900 . ?
C53D H53D 0.9500 . ?
C53D C54D 1.3900 . ?
C54D H54D 0.9500 . ?
C54D C55D 1.3900 . ?
C55D C59D 1.3900 . ?
C55D C56D 1.3900 . ?
C59D N7D 1.3900 . ?
N7D C58D 1.3900 . ?
C58D C57D 1.3900 . ?
C57D H57D 0.9500 . ?
C57D C56D 1.3900 . ?
C56D O1_10 1.31(2) . ?
C32A C31A 1.3900 . ?
C32A N5A 1.3900 . ?
C32A C5B 1.50(2) . ?
C31A H31A 0.9500 . ?
C31A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C28A 1.3900 . ?
C28A N5A 1.3900 . ?
C28A C4B 1.466(16) . ?
N1F H1F 0.8800 . ?
N1F C1F 1.36(3) . ?
C42A C43A 1.3900 . ?
C42A C50A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A C50A 1.3900 . ?
C46A C47A 1.3900 . ?
C50A N7A 1.3900 . ?
N7A C49A 1.3900 . ?
C49A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C48A C47A 1.3900 . ?
N2B H2B 0.8800 . ?
N2B C2B 1.37(2) . ?
N2B C19A 1.346(18) . ?
C5B O4B 1.24(2) . ?
C71D H71D 0.9500 . ?
C71D C70D 1.3900 . ?
C71D C72D 1.3900 . ?
C70D H70D 0.9500 . ?
C70D C69D 1.3900 . ?
C69D N9D 1.3900 . ?
N9D C73D 1.3900 . ?
C73D C72D 1.3900 . ?
C72D H72D 0.9500 . ?
O1H H1H 0.8400 . ?
O1H C6D 1.345(13) . ?
C60D C61D 1.3900 . ?
C60D C68D 1.3900 . ?
C60D N7F 1.362(17) . ?
C61D H61D 0.9500 . ?
C61D C62D 1.3900 . ?
C62D H62D 0.9500 . ?
C62D C63D 1.3900 . ?
C63D H63D 0.9500 . ?
C63D C64D 1.3900 . ?
C64D C68D 1.3900 . ?
C64D C65D 1.3900 . ?
C68D N8D 1.3900 . ?
N8D C67D 1.3900 . ?
C67D C66D 1.3900 . ?
C66D H66D 0.9500 . ?
C66D C65D 1.3900 . ?
C65D O1_11 1.335(13) . ?
N7F H7F 0.8800 . ?
C1D C2D 1.3900 . ?
C1D C9D 1.3900 . ?
C2D H2D 0.9500 . ?
C2D C3D 1.3900 . ?
C3D H3D 0.9500 . ?
C3D C4D 1.3900 . ?
C4D H4D 0.9500 . ?
C4D C5D 1.3900 . ?
C5D C9D 1.3900 . ?
C5D C6D 1.3900 . ?
C9D N1D 1.3900 . ?
N1D C8D 1.3900 . ?
C8D C7D 1.3900 . ?
C8D C1F 1.40(2) . ?
C7D H7D 0.9500 . ?
C7D C6D 1.3900 . ?
C14F O12F 1.13(2) . ?
C14F N12F 1.37(2) . ?
C32D C31D 1.3900 . ?
C32D N4D 1.3900 . ?
C31D H31D 0.9500 . ?
C31D C30D 1.3900 . ?
C30D H30D 0.9500 . ?
C30D C29D 1.3900 . ?
C29D H29D 0.9500 . ?
C29D C28D 1.3900 . ?
C28D N4D 1.3900 . ?
O5B C6B 1.22(2) . ?
C6G C8E 1.37(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C10A C11A 1.3900 . ?
C10A C18A 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C18A N3A 1.3900 . ?
N3A C17A 1.3900 . ?
C17A C16A 1.3900 . ?
C17A C2B 1.39(2) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.3900 . ?
C1B C8A 1.422(19) . ?
C19A C20A 1.3900 . ?
C19A C27A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A C27A 1.3900 . ?
C23A C24A 1.3900 . ?
C27A N4A 1.3900 . ?
N4A C26A 1.3900 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A O1_1 1.42(2) . ?
O1F C1F 1.21(2) . ?
C1G C2G 1.47(3) . ?
C1G O1G 1.23(2) . ?
N15 C1A 1.511(19) . ?
N15 C123 1.400(2) . ?
C1A C2A 1.3900 . ?
C1A C9A 1.3900 . ?
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 C9A 1.3900 . ?
C5A C6A 1.3900 . ?
C9A N2A 1.3900 . ?
N2A C8A 1.3900 . ?
C8A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.3900 . ?
C2E C3E 1.3900 . ?
C2E C7E 1.3900 . ?
C2E N12F 1.387(17) . ?
C3E H3E 0.9500 . ?
C3E C4E 1.3900 . ?
C4E H4E 0.9500 . ?
C4E C5E 1.3900 . ?
C5E H5E 0.9500 . ?
C5E C6E 1.3900 . ?
C6E C7E 1.3900 . ?
C6E C10E 1.3900 . ?
C7E N13D 1.3900 . ?
N13D C8E 1.3900 . ?
C8E C9E 1.3900 . ?
C9E H9E 0.9500 . ?
C9E C10E 1.3900 . ?
C10E O1_14 1.475(14) . ?
C2G C4G 1.52(3) . ?
C2G C3G 1.68(3) . ?
C2G C120 1.53(3) . ?
N12F H12F 0.8800 . ?
O2H H2H 0.8400 . ?
C123 C124 1.510(2) . ?
C123 O232 1.250(2) . ?
C124 C126 1.510(2) . ?
C124 C125 1.510(2) . ?
C124 C127 1.510(2) . ?
O1_1 C1_1 1.4071(10) . ?
C1_1 C2_1 1.5032(10) . ?
C2_1 C3_1 1.5101(10) . ?
C2_1 C4_1 1.5100(10) . ?
O1_2 C1_2 1.4071(10) . ?
C1_2 C2_2 1.5031(10) . ?
C2_2 C3_2 1.5099(10) . ?
C2_2 C4_2 1.5100(10) . ?
O1_3 C1_3 1.4071(10) . ?
C1_3 C2_3 1.5031(10) . ?
C2_3 C3_3 1.5100(10) . ?
C2_3 C4_3 1.5101(10) . ?
O1_4 C1_4 1.4070(10) . ?
C1_4 C2_4 1.5031(10) . ?
C2_4 C3_4 1.5100(10) . ?
C2_4 C4_4 1.5099(10) . ?
O1_5 C1_5 1.4071(10) . ?
C1_5 C2_5 1.5030(10) . ?
C2_5 C3_5 1.5100(10) . ?
C2_5 C4_5 1.5100(10) . ?
O1_6 C1_6 1.4071(10) . ?
C1_6 C2_6 1.5031(10) . ?
C2_6 C3_6 1.5100(10) . ?
C2_6 C4_6 1.5100(10) . ?
O1_7 C1_7 1.4072(10) . ?
C1_7 C2_7 1.5031(10) . ?
C2_7 C3_7 1.5101(10) . ?
C2_7 C4_7 1.5100(10) . ?
O1_8 C1_8 1.4070(10) . ?
C1_8 C2_8 1.5031(10) . ?
C2_8 C3_8 1.5100(11) . ?
C2_8 C4_8 1.5101(10) . ?
O1_9 C1_9 1.4071(10) . ?
C1_9 C2_9 1.5031(10) . ?
C2_9 C3_9 1.5099(10) . ?
C2_9 C4_9 1.5100(10) . ?
O1_10 C1_10 1.4070(10) . ?
C1_10 C2_10 1.5030(10) . ?
C2_10 C3_10 1.5101(10) . ?
C2_10 C4_10 1.5101(10) . ?
O1_11 C1_11 1.4070(10) . ?
C1_11 C2_11 1.5031(10) . ?
C2_11 C3_11 1.5100(10) . ?
C2_11 C4_11 1.5100(10) . ?
O1_12 C1_12 1.4070(10) . ?
C1_12 C2_12 1.5030(10) . ?
C2_12 C3_12 1.5100(10) . ?
C2_12 C4_12 1.5099(10) . ?
O1_13 C1_13 1.4071(10) . ?
C1_13 C2_13 1.5031(10) . ?
C2_13 C3_13 1.5100(10) . ?
C2_13 C4_13 1.5100(11) . ?
O1_14 C1_14 1.4071(11) . ?
C1_14 C2_14 1.5032(10) . ?
C2_14 C3_14 1.5100(11) . ?
C2_14 C4_14 1.5100(10) . ?
Cl3_15 C1CL_15 1.7549(10) . ?
Cl2_15 C1CL_15 1.7549(10) . ?
C1CL_15 Cl1_15 1.7549(10) . ?
Cl1_19 C1CL_19 1.7551(10) . ?
Cl3_19 C1CL_19 1.7551(10) . ?
Cl2_19 C1CL_19 1.7550(10) . ?
Cl3_20 C1CL_20 1.7551(10) . ?
Cl1_20 C1CL_20 1.7551(10) . ?
Cl2_20 C1CL_20 1.7551(10) . ?
Cl3_21 C1CL_21 1.7548(10) . ?
Cl2_21 C1CL_21 1.7549(10) . ?
Cl1_21 C1CL_21 1.7548(10) . ?
Cl2_23 C1CL_23 1.7550(10) . ?
Cl1_23 C1CL_23 1.7550(10) . ?
Cl3_23 C1CL_23 1.7550(10) . ?
C1CL_25 Cl1_25 1.7551(10) . ?
C1CL_25 Cl2_25 1.7551(10) . ?
C1CL_25 Cl3_25 1.7550(10) . ?
C1CL_26 Cl1_26 1.7550(10) . ?
C1CL_26 Cl2_26 1.7550(10) . ?
C1CL_26 Cl3_26 1.7550(10) . ?
Cl1_27 C1CL_27 1.7550(10) . ?
Cl2_27 C1CL_27 1.7551(10) . ?
Cl3_27 C1CL_27 1.7549(10) . ?
Cl1_28 C1CL_28 1.7550(10) . ?
Cl2_28 C1CL_28 1.7550(10) . ?
Cl3_28 C1CL_28 1.7550(10) . ?
Cl1_29 C1CL_29 1.7551(10) . ?
Cl2_29 C1CL_29 1.7550(10) . ?
Cl3_29 C1CL_29 1.7550(10) . ?
Cl3_30 C1CL_30 1.7550(10) . ?
Cl2_30 C1CL_30 1.7550(10) . ?
Cl1_30 C1CL_30 1.7549(10) . ?
Cl1_31 C1CL_31 1.7551(10) . ?
Cl2_31 C1CL_31 1.7552(10) . ?
Cl3_31 C1CL_31 1.7551(10) . ?
Cl1_32 C1CL_32 1.7550(10) . ?
Cl2_32 C1CL_32 1.7550(10) . ?
Cl3_32 C1CL_32 1.7549(10) . ?
Cl1_33 C1CL_33 1.7550(10) . ?
Cl2_33 C1CL_33 1.7551(10) . ?
Cl3_33 C1CL_33 1.7550(10) . ?
Cl2_34 C1CL_34 1.7551(10) . ?
Cl1_34 C1CL_34 1.7552(10) . ?
Cl3_34 C1CL_34 1.7551(10) . ?
Cl1_35 C1CL_35 1.7550(10) . ?
Cl2_35 C1CL_35 1.7550(10) . ?
Cl3_35 C1CL_35 1.7550(10) . ?
Cl1_36 C1CL_36 1.7550(10) . ?
Cl2_36 C1CL_36 1.7550(10) . ?
Cl3_36 C1CL_36 1.7550(10) . ?
Cl1_37 C1CL_37 1.7550(10) . ?
Cl2_37 C1CL_37 1.7550(10) . ?
Cl3_37 C1CL_37 1.7549(10) . ?
Cl1_38 C1CL_38 1.7550(10) . ?
Cl2_38 C1CL_38 1.7550(10) . ?
Cl3_38 C1CL_38 1.7550(10) . ?
Cl1_39 C1CL_39 1.7550(10) . ?
C1CL_39 Cl3_39 1.7550(10) . ?
C1CL_39 Cl2_39 1.7550(10) . ?
C1CL_40 Cl1_40 1.7550(10) . ?
C1CL_40 Cl3_40 1.7550(10) . ?
C1CL_40 Cl2_40 1.7550(10) . ?
Cl1_41 C1CL_41 1.7551(10) . ?
Cl2_41 C1CL_41 1.7551(10) . ?
Cl3_41 C1CL_41 1.7551(10) . ?
Cl1_42 C1CL_42 1.7550(10) . ?
C1CL_42 Cl2_42 1.7549(10) . ?
C1CL_42 Cl3_42 1.7550(10) . ?
Cl1_43 C1CL_43 1.7550(10) . ?
Cl2_43 C1CL_43 1.7550(10) . ?
Cl3_43 C1CL_43 1.7550(10) . ?
Cl1_44 C1CL_44 1.7550(10) . ?
Cl2_44 C1CL_44 1.7550(10) . ?
Cl3_44 C1CL_44 1.7550(10) . ?
Cl3_45 C1CL_45 1.7550(10) . ?
C1CL_45 Cl2_45 1.7550(10) . ?
C1CL_45 Cl1_45 1.7550(10) . ?
Cl1_46 C1CL_46 1.7550(10) . ?
C1CL_46 Cl3_46 1.7550(10) . ?
C1CL_46 Cl2_46 1.7549(10) . ?
Cl1_47 C1CL_47 1.7550(10) . ?
Cl2_47 C1CL_47 1.7550(10) . ?
Cl3_47 C1CL_47 1.7550(10) . ?
Cl3_48 C1CL_48 1.7550(10) . ?
C1CL_48 Cl2_48 1.7550(10) . ?
C1CL_48 Cl1_48 1.7550(10) . ?
C1CL_49 Cl1_49 1.7550(10) . ?
C1CL_49 Cl3_49 1.7550(10) . ?
C1CL_49 Cl2_49 1.7550(10) . ?
C1CL_50 Cl1_50 1.7550(10) . ?
C1CL_50 Cl2_50 1.7550(10) . ?
C1CL_50 Cl3_50 1.7550(10) . ?
Cl1_52 C1CL_52 1.7550(10) . ?
C1CL_52 Cl3_52 1.7550(10) . ?
C1CL_52 Cl2_52 1.7550(10) . ?
C1CL_53 Cl2_53 1.7550(10) . ?
C1CL_53 Cl3_53 1.7550(10) . ?
C1CL_53 Cl1_53 1.7550(10) . ?
C1CL_54 Cl1_54 1.7550(10) . ?
C1CL_54 Cl3_54 1.7551(10) . ?
C1CL_54 Cl2_54 1.7550(10) . ?
Cl3_55 C1CL_55 1.7550(10) . ?
C1CL_55 Cl1_55 1.7550(10) . ?
C1CL_55 Cl2_55 1.7550(10) . ?

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
C15D Se1G C121 100.7(8) . . ?
C15A Se1C C122 101.1(10) . . ?
C9F N8F H8F 118.1 . . ?
C9F N8F C10F 123.8(11) . . ?
C10F N8F H8F 118.1 . . ?
C51A N6B H6B 114.8 . . ?
C7B N6B H6B 114.8 . . ?
C7B N6B C51A 130.5(15) . . ?
C3F N3F H3F 117.9 . . ?
C3F N3F C4F 124.2(11) . . ?
C4F N3F H3F 117.9 . . ?
C47A O2C H2C 109.5 . . ?
C7F N6F C51D 124.8(12) . . ?
C42D N5F H5F 116.2 . . ?
C6F N5F H5F 116.2 . . ?
C6F N5F C42D 127.7(12) . . ?
C9B N8B H8B 117.0 . . ?
C9B N8B C10B 126.1(12) . . ?
C10B N8B H8B 117.0 . . ?
C88D O3H H3H 109.5 . . ?
C92A N11B H11B 115.5 . . ?
C13B N11B H11B 115.5 . . ?
C13B N11B C92A 129.0(13) . . ?
C3B N3B H3B 117.7 . . ?
C3B N3B C4B 124.6(14) . . ?
C4B N3B H3B 117.7 . . ?
C43D C42D N5F 125.7(6) . . ?
C43D C42D C50D 120.0 . . ?
C50D C42D N5F 114.2(6) . . ?
C42D C43D H43D 120.0 . . ?
C42D C43D C44D 120.0 . . ?
C44D C43D H43D 120.0 . . ?
C43D C44D H44D 120.0 . . ?
C43D C44D C45D 120.0 . . ?
C45D C44D H44D 120.0 . . ?
C44D C45D H45D 120.0 . . ?
C44D C45D C46D 120.0 . . ?
C46D C45D H45D 120.0 . . ?
C50D C46D C45D 120.0 . . ?
C46D C50D C42D 120.0 . . ?
N6D C50D C42D 120.0 . . ?
N6D C50D C46D 120.0 . . ?
C49D N6D C50D 120.0 . . ?
N6D C49D C48D 120.0 . . ?
N6D C49D C7F 115.7(8) . . ?
C48D C49D C7F 124.1(8) . . ?
C49D C48D H48D 120.0 . . ?
C49D C48D C47D 120.0 . . ?
C47D C48D H48D 120.0 . . ?
C48D C47D C46D 120.0 . . ?
O2H C47D C46D 120.1(5) . . ?
O2H C47D C48D 119.9(5) . . ?
N6F C7F C49D 114.8(14) . . ?
O6F C7F N6F 126.7(13) . . ?
O6F C7F C49D 118.4(14) . . ?
O8B C9B N8B 122.6(15) . . ?
O8B C9B C67A 119.8(12) . . ?
N8B C9B C67A 117.5(12) . . ?
N3F C3F C26D 121.0(12) . . ?
O3F C3F N3F 123.5(14) . . ?
O3F C3F C26D 115.4(13) . . ?
C13F N11F H11F 117.7 . . ?
C13F N11F C92D 124.5(12) . . ?
C92D N11F H11F 117.7 . . ?
N11F C13F C90D 111.0(16) . . ?
O11F C13F N11F 129.3(14) . . ?
O11F C13F C90D 119.6(13) . . ?
C11F N9F H9F 116.1 . . ?
C11F N9F C74D 127.9(12) . . ?
C74D N9F H9F 116.1 . . ?
C83A N10B H10C 116.0 . . ?
C12B N10B H10C 116.0 . . ?
C12B N10B C83A 127.9(12) . . ?
O2A C110 O3A 123.4(16) . . ?
O2A C110 C108 123.5(15) . . ?
O3A C110 C108 113.1(16) . . ?
O8F C9F N8F 122.9(13) . . ?
O8F C9F C67D 120.6(13) . . ?
N8F C9F C67D 116.4(13) . . ?
C83D N10F H10F 115.5 . . ?
C12F N10F H10F 115.5 . . ?
C12F N10F C83D 129.0(12) . . ?
N10A C69A C70A 120.0 . . ?
N10A C69A C10B 117.0(8) . . ?
C70A C69A C10B 123.0(8) . . ?
C73A N10A C69A 120.0 . . ?
N10A C73A C72A 120.0 . . ?
N10A C73A C11B 119.1(9) . . ?
C72A C73A C11B 120.9(9) . . ?
C73A C72A H72A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C72A C71A C70A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C93A C92A N11B 125.6(6) . . ?
C93A C92A C100 120.0 . . ?
C100 C92A N11B 114.4(6) . . ?
C92A C93A H93A 120.0 . . ?
C94A C93A C92A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C93A C94A C95A 120.0 . . ?
C95A C94A H94A 120.0 . . ?
C94A C95A H95A 120.0 . . ?
C94A C95A C96A 120.0 . . ?
C96A C95A H95A 120.0 . . ?
C100 C96A C95A 120.0 . . ?
C96A C100 C92A 120.0 . . ?
C96A C100 N13A 120.0 . . ?
N13A C100 C92A 120.0 . . ?
C100 N13A C99A 120.0 . . ?
N13A C99A C98A 120.0 . . ?
N13A C99A C14B 116.1(8) . . ?
C98A C99A C14B 123.9(8) . . ?
C99A C98A H98A 120.0 . . ?
C97A C98A C99A 120.0 . . ?
C97A C98A H98A 120.0 . . ?
C98A C97A C96A 120.0 . . ?
O1_6 C97A C96A 117.5(6) . . ?
O1_6 C97A C98A 122.5(6) . . ?
N8F C10F H10A 108.1 . . ?
N8F C10F H10B 108.1 . . ?
N8F C10F C69D 116.9(12) . . ?
H10A C10F H10B 107.3 . . ?
C69D C10F H10A 108.1 . . ?
C69D C10F H10B 108.1 . . ?
C74A N9B H9B 116.1 . . ?
C11B N9B H9B 116.1 . . ?
C11B N9B C74A 127.7(11) . . ?
C6G O3G C7G 121.4(14) . . ?
C110 O3A C111 118.0(13) . . ?
N6B C51A C52A 124.1(14) . . ?
N6B C51A C59A 118.2(15) . . ?
C52A C51A C59A 117.6(14) . . ?
C51A C52A H52A 119.3 . . ?
C51A C52A C53A 121.5(15) . . ?
C53A C52A H52A 119.3 . . ?
C52A C53A H53A 120.5 . . ?
C54A C53A C52A 119.0(16) . . ?
C54A C53A H53A 120.5 . . ?
C53A C54A H54A 118.7 . . ?
C53A C54A C55A 122.6(15) . . ?
C55A C54A H54A 118.7 . . ?
C54A C55A C59A 117.7(14) . . ?
C56A C55A C54A 125.9(14) . . ?
C56A C55A C59A 116.0(16) . . ?
C55A C59A C51A 121.3(16) . . ?
N8A C59A C51A 114.3(13) . . ?
N8A C59A C55A 124.4(14) . . ?
C59A N8A C58A 114.3(12) . . ?
C56A C57A H57A 121.6 . . ?
C56A C57A C58A 116.9(15) . . ?
C58A C57A H57A 121.6 . . ?
C55A C56A C57A 123.7(15) . . ?
C55A C56A O1_3 115.9(16) . . ?
C57A C56A O1_3 120.2(15) . . ?
C42A N5B H5B 113.9 . . ?
C42A N5B C6B 132.2(14) . . ?
C6B N5B H5B 113.9 . . ?
C6A O1C H1C 109.5 . . ?
N6B C7B C49A 118.1(18) . . ?
O6B C7B N6B 123.0(14) . . ?
O6B C7B C49A 119.0(14) . . ?
C33D N4F H4F 114.4 . . ?
C5F N4F H4F 114.4 . . ?
C5F N4F C33D 131.2(11) . . ?
C84D C83D N10F 124.4(6) . . ?
C84D C83D C91D 120.0 . . ?
C91D C83D N10F 115.2(6) . . ?
C83D C84D H84D 120.0 . . ?
C85D C84D C83D 120.0 . . ?
C85D C84D H84D 120.0 . . ?
C84D C85D H85D 120.0 . . ?
C84D C85D C86D 120.0 . . ?
C86D C85D H85D 120.0 . . ?
C85D C86D H86D 120.0 . . ?
C85D C86D C87D 120.0 . . ?
C87D C86D H86D 120.0 . . ?
C91D C87D C86D 120.0 . . ?
C87D C91D C83D 120.0 . . ?
C87D C91D N11D 120.0 . . ?
N11D C91D C83D 120.0 . . ?
C90D N11D C91D 120.0 . . ?
N11D C90D C13F 116.4(9) . . ?
N11D C90D C89D 120.0 . . ?
C89D C90D C13F 123.4(9) . . ?
C90D C89D H89D 120.0 . . ?
C90D C89D C88D 120.0 . . ?
C88D C89D H89D 120.0 . . ?
O3H C88D C87D 119.0(6) . . ?
O3H C88D C89D 121.0(6) . . ?
C89D C88D C87D 120.0 . . ?
C8B N7B H7B 115.7 . . ?
C8B N7B C60A 128.6(14) . . ?
C60A N7B H7B 115.7 . . ?
C101 N12B H12B 115.9 . . ?
C14B N12B H12B 115.9 . . ?
C14B N12B C101 128.2(13) . . ?
N8B C10B C69A 115.8(11) . . ?
N8B C10B H10D 108.3 . . ?
N8B C10B H10E 108.3 . . ?
C69A C10B H10D 108.3 . . ?
C69A C10B H10E 108.3 . . ?
H10D C10B H10E 107.4 . . ?
C88A O3C H3C 109.5 . . ?
N2F C2F C17D 116.2(15) . . ?
O2F C2F N2F 122.4(18) . . ?
O2F C2F C17D 120.9(13) . . ?
N4F C33D C34D 122.7(6) . . ?
N4F C33D C41D 116.2(6) . . ?
C34D C33D C41D 120.0 . . ?
C33D C34D H34D 120.0 . . ?
C33D C34D C35D 120.0 . . ?
C35D C34D H34D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C36D C35D C34D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C35D C36D H36D 120.0 . . ?
C37D C36D C35D 120.0 . . ?
C37D C36D H36D 120.0 . . ?
C36D C37D C41D 120.0 . . ?
C37D C41D C33D 120.0 . . ?
N5D C41D C33D 120.0 . . ?
N5D C41D C37D 120.0 . . ?
C41D N5D C40D 120.0 . . ?
N5D C40D C6F 116.6(10) . . ?
C39D C40D N5D 120.0 . . ?
C39D C40D C6F 122.9(9) . . ?
C40D C39D H39D 120.0 . . ?
C38D C39D C40D 120.0 . . ?
C38D C39D H39D 120.0 . . ?
C39D C38D C37D 120.0 . . ?
O1_9 C38D C37D 120.8(8) . . ?
O1_9 C38D C39D 119.0(8) . . ?
C84A C83A N10B 126.4(7) . . ?
C84A C83A C91A 120.0 . . ?
C91A C83A N10B 113.3(7) . . ?
C83A C84A H84A 120.0 . . ?
C85A C84A C83A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C84A C85A C86A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C85A C86A C87A 120.0 . . ?
C87A C86A H86A 120.0 . . ?
C91A C87A C86A 120.0 . . ?
C87A C91A C83A 120.0 . . ?
C87A C91A N12A 120.0 . . ?
N12A C91A C83A 120.0 . . ?
C90A N12A C91A 120.0 . . ?
N12A C90A C13B 113.9(8) . . ?
C89A C90A N12A 120.0 . . ?
C89A C90A C13B 125.8(8) . . ?
C90A C89A H89A 120.0 . . ?
C90A C89A C88A 120.0 . . ?
C88A C89A H89A 120.0 . . ?
O3C C88A C87A 119.9(7) . . ?
O3C C88A C89A 120.1(7) . . ?
C89A C88A C87A 120.0 . . ?
C2F N2F H2F 114.5 . . ?
C2F N2F C19D 131.1(14) . . ?
C19D N2F H2F 114.5 . . ?
C102 C101 N12B 129.0(7) . . ?
C102 C101 C109 120.0 . . ?
C109 C101 N12B 110.8(7) . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 120.0 . . ?
C105 C104 H104 120.0 . . ?
C109 C105 C104 120.0 . . ?
C105 C109 C101 120.0 . . ?
N14A C109 C101 120.0 . . ?
N14A C109 C105 120.0 . . ?
C109 N14A C108 120.0 . . ?
N14A C108 C110 115.4(9) . . ?
C107 C108 C110 124.5(9) . . ?
C107 C108 N14A 120.0 . . ?
C108 C107 H107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C107 C106 C105 120.0 . . ?
O1_7 C106 C105 119.1(6) . . ?
O1_7 C106 C107 120.9(6) . . ?
C33A N4B H4B 117.1 . . ?
C5B N4B H4B 117.1 . . ?
C5B N4B C33A 125.8(15) . . ?
O7B C8B N7B 129(2) . . ?
O7B C8B C58A 119.5(16) . . ?
N7B C8B C58A 111.0(17) . . ?
N10F C12F C81D 114.3(16) . . ?
O10F C12F N10F 126.2(17) . . ?
O10F C12F C81D 119.4(15) . . ?
N9F C11F C73D 113.2(13) . . ?
O9F C11F N9F 125.1(15) . . ?
O9F C11F C73D 121.4(18) . . ?
N3F C4F H4FA 108.9 . . ?
N3F C4F H4FB 108.9 . . ?
N3F C4F C28D 113.3(11) . . ?
H4FA C4F H4FB 107.7 . . ?
C28D C4F H4FA 108.9 . . ?
C28D C4F H4FB 108.9 . . ?
C20D C19D N2F 127.1(6) . . ?
C20D C19D C27D 120.0 . . ?
C27D C19D N2F 112.5(6) . . ?
C19D C20D H20D 120.0 . . ?
C21D C20D C19D 120.0 . . ?
C21D C20D H20D 120.0 . . ?
C20D C21D H21D 120.0 . . ?
C20D C21D C22D 120.0 . . ?
C22D C21D H21D 120.0 . . ?
C21D C22D H22D 120.0 . . ?
C23D C22D C21D 120.0 . . ?
C23D C22D H22D 120.0 . . ?
C22D C23D C27D 120.0 . . ?
C23D C27D C19D 120.0 . . ?
N3D C27D C19D 120.0 . . ?
N3D C27D C23D 120.0 . . ?
C27D N3D C26D 120.0 . . ?
N3D C26D C3F 113.6(7) . . ?
C25D C26D C3F 126.4(7) . . ?
C25D C26D N3D 120.0 . . ?
C26D C25D H25D 120.0 . . ?
C26D C25D C24D 120.0 . . ?
C24D C25D H25D 120.0 . . ?
C25D C24D C23D 120.0 . . ?
O1_8 C24D C23D 120.5(7) . . ?
O1_8 C24D C25D 119.5(7) . . ?
C34A C33A N4B 124.0(8) . . ?
C34A C33A C41A 120.0 . . ?
C41A C33A N4B 114.9(8) . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C41A C37A C36A 120.0 . . ?
C37A C41A C33A 120.0 . . ?
N6A C41A C33A 120.0 . . ?
N6A C41A C37A 120.0 . . ?
C40A N6A C41A 120.0 . . ?
N6A C40A C39A 120.0 . . ?
N6A C40A C6B 117.9(10) . . ?
C39A C40A C6B 121.4(10) . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
O1_2 C38A C37A 112.6(9) . . ?
O1_2 C38A C39A 127.4(9) . . ?
N4F C5F C32D 114.0(13) . . ?
O4F C5F N4F 123.0(15) . . ?
O4F C5F C32D 123.0(17) . . ?
C93D C92D N11F 127.5(6) . . ?
C93D C92D C1E 120.0 . . ?
C1E C92D N11F 112.3(6) . . ?
C92D C93D H93D 120.0 . . ?
C94D C93D C92D 120.0 . . ?
C94D C93D H93D 120.0 . . ?
C93D C94D H94D 120.0 . . ?
C93D C94D C95D 120.0 . . ?
C95D C94D H94D 120.0 . . ?
C94D C95D H95D 120.0 . . ?
C96D C95D C94D 120.0 . . ?
C96D C95D H95D 120.0 . . ?
C1E C96D C95D 120.0 . . ?
C96D C1E C92D 120.0 . . ?
C96D C1E N12D 120.0 . . ?
N12D C1E C92D 120.0 . . ?
C99D N12D C1E 120.0 . . ?
N12D C99D C98D 120.0 . . ?
N12D C99D C14F 118.5(10) . . ?
C98D C99D C14F 121.5(10) . . ?
C99D C98D H98D 120.0 . . ?
C97D C98D C99D 120.0 . . ?
C97D C98D H98D 120.0 . . ?
C96D C97D O1_13 115.1(7) . . ?
C98D C97D C96D 120.0 . . ?
C98D C97D O1_13 124.8(7) . . ?
N11B C13B C90A 116.6(16) . . ?
O11B C13B N11B 125.4(15) . . ?
O11B C13B C90A 118.0(12) . . ?
C10A N1B H1B 115.3 . . ?
C10A N1B C1B 129.3(14) . . ?
C1B N1B H1B 115.3 . . ?
C11D C10D C18D 120.0 . . ?
C11D C10D N1F 125.7(7) . . ?
C18D C10D N1F 114.1(7) . . ?
C10D C11D H11D 120.0 . . ?
C10D C11D C12D 120.0 . . ?
C12D C11D H11D 120.0 . . ?
C11D C12D H12D 120.0 . . ?
C11D C12D C13D 120.0 . . ?
C13D C12D H12D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C14D C13D C12D 120.0 . . ?
C14D C13D H13D 120.0 . . ?
C13D C14D C18D 120.0 . . ?
C14D C18D C10D 120.0 . . ?
N2D C18D C10D 120.0 . . ?
N2D C18D C14D 120.0 . . ?
C17D N2D C18D 120.0 . . ?
N2D C17D C2F 115.6(8) . . ?
N2D C17D C16D 120.0 . . ?
C16D C17D C2F 124.3(8) . . ?
C17D C16D H16D 120.0 . . ?
C15D C16D C17D 120.0 . . ?
C15D C16D H16D 120.0 . . ?
C14D C15D Se1G 120.2(5) . . ?
C16D C15D Se1G 119.8(5) . . ?
C16D C15D C14D 120.0 . . ?
C75A C74A N9B 124.3(6) . . ?
C75A C74A C82A 120.0 . . ?
C82A C74A N9B 114.7(6) . . ?
C74A C75A H75A 120.0 . . ?
C74A C75A C76A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C75A C76A C77A 120.0 . . ?
C77A C76A H76A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C78A C77A C76A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C77A C78A C82A 120.0 . . ?
C78A C82A C74A 120.0 . . ?
N11A C82A C74A 120.0 . . ?
N11A C82A C78A 120.0 . . ?
C81A N11A C82A 120.0 . . ?
N11A C81A C80A 120.0 . . ?
N11A C81A C12B 116.2(10) . . ?
C80A C81A C12B 123.1(10) . . ?
C81A C80A H80A 120.0 . . ?
C81A C80A C79A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C80A C79A C78A 120.0 . . ?
O1_5 C79A C78A 118.3(9) . . ?
O1_5 C79A C80A 120.1(9) . . ?
N5F C6F C40D 113.3(17) . . ?
O5F C6F N5F 126.6(15) . . ?
O5F C6F C40D 120.0(15) . . ?
O7F C8F C58D 118.2(17) . . ?
O7F C8F N7F 125(2) . . ?
N7F C8F C58D 116.4(15) . . ?
N9B C11B C73A 115.3(12) . . ?
O9B C11B C73A 118.8(14) . . ?
O9B C11B N9B 125.9(14) . . ?
C1D N1G H1G 115.2 . . ?
C1G N1G H1G 115.2 . . ?
C1G N1G C1D 129.6(15) . . ?
C75D C74D N9F 125.4(7) . . ?
C75D C74D C82D 120.0 . . ?
C82D C74D N9F 113.9(7) . . ?
C74D C75D H75D 120.0 . . ?
C74D C75D C76D 120.0 . . ?
C76D C75D H75D 120.0 . . ?
C75D C76D H76D 120.0 . . ?
C77D C76D C75D 120.0 . . ?
C77D C76D H76D 120.0 . . ?
C76D C77D H77D 120.0 . . ?
C76D C77D C78D 120.0 . . ?
C78D C77D H77D 120.0 . . ?
C82D C78D C77D 120.0 . . ?
C78D C82D C74D 120.0 . . ?
N10D C82D C74D 120.0 . . ?
N10D C82D C78D 120.0 . . ?
C82D N10D C81D 120.0 . . ?
N10D C81D C12F 116.2(10) . . ?
N10D C81D C80D 120.0 . . ?
C80D C81D C12F 123.4(9) . . ?
C81D C80D H80D 120.0 . . ?
C79D C80D C81D 120.0 . . ?
C79D C80D H80D 120.0 . . ?
C80D C79D C78D 120.0 . . ?
O1_12 C79D C78D 116.1(9) . . ?
O1_12 C79D C80D 123.3(9) . . ?
O3B C3B N3B 122.3(17) . . ?
O3B C3B C26A 121.4(15) . . ?
N3B C3B C26A 116.3(17) . . ?
N7B C60A C61A 125.1(7) . . ?
N7B C60A C68A 114.7(7) . . ?
C61A C60A C68A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C68A C64A C63A 120.0 . . ?
C64A C68A C60A 120.0 . . ?
N9A C68A C60A 120.0 . . ?
N9A C68A C64A 120.0 . . ?
C67A N9A C68A 120.0 . . ?
N9A C67A C9B 115.3(7) . . ?
N9A C67A C66A 120.0 . . ?
C66A C67A C9B 124.5(7) . . ?
C67A C66A H66A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
O1_4 C65A C64A 119.5(8) . . ?
O1_4 C65A C66A 120.2(8) . . ?
N10B C12B C81A 115.1(15) . . ?
O10B C12B N10B 126.3(16) . . ?
O10B C12B C81A 118.6(18) . . ?
C52D C51D N6F 126.9(7) . . ?
C52D C51D C59D 120.0 . . ?
C59D C51D N6F 112.9(7) . . ?
C51D C52D H52D 120.0 . . ?
C53D C52D C51D 120.0 . . ?
C53D C52D H52D 120.0 . . ?
C52D C53D H53D 120.0 . . ?
C52D C53D C54D 120.0 . . ?
C54D C53D H53D 120.0 . . ?
C53D C54D H54D 120.0 . . ?
C55D C54D C53D 120.0 . . ?
C55D C54D H54D 120.0 . . ?
C54D C55D C59D 120.0 . . ?
C55D C59D C51D 120.0 . . ?
C55D C59D N7D 120.0 . . ?
N7D C59D C51D 120.0 . . ?
C58D N7D C59D 120.0 . . ?
N7D C58D C8F 115.7(9) . . ?
C57D C58D C8F 124.3(9) . . ?
C57D C58D N7D 120.0 . . ?
C58D C57D H57D 120.0 . . ?
C58D C57D C56D 120.0 . . ?
C56D C57D H57D 120.0 . . ?
C57D C56D C55D 120.0 . . ?
O1_10 C56D C55D 120.2(10) . . ?
O1_10 C56D C57D 119.7(10) . . ?
C31A C32A N5A 120.0 . . ?
C31A C32A C5B 124.1(11) . . ?
N5A C32A C5B 115.9(11) . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C28A N5A 120.0 . . ?
C29A C28A C4B 121.3(8) . . ?
N5A C28A C4B 118.7(8) . . ?
C28A N5A C32A 120.0 . . ?
C10D N1F H1F 115.0 . . ?
C1F N1F C10D 129.9(15) . . ?
C1F N1F H1F 115.0 . . ?
C43A C42A N5B 125.0(7) . . ?
C43A C42A C50A 120.0 . . ?
C50A C42A N5B 114.7(7) . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A C50A 120.0 . . ?
C46A C50A C42A 120.0 . . ?
N7A C50A C42A 120.0 . . ?
N7A C50A C46A 120.0 . . ?
C50A N7A C49A 120.0 . . ?
N7A C49A C7B 113.2(10) . . ?
C48A C49A C7B 126.4(9) . . ?
C48A C49A N7A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
O2C C47A C46A 119.8(7) . . ?
O2C C47A C48A 120.2(7) . . ?
C48A C47A C46A 120.0 . . ?
C2B N2B H2B 113.8 . . ?
C19A N2B H2B 113.8 . . ?
C19A N2B C2B 132.3(15) . . ?
N4B C5B C32A 117.0(16) . . ?
O4B C5B N4B 130.0(19) . . ?
O4B C5B C32A 113(2) . . ?
C70D C71D H71D 120.0 . . ?
C70D C71D C72D 120.0 . . ?
C72D C71D H71D 120.0 . . ?
C71D C70D H70D 120.0 . . ?
C69D C70D C71D 120.0 . . ?
C69D C70D H70D 120.0 . . ?
C70D C69D C10F 124.9(9) . . ?
C70D C69D N9D 120.0 . . ?
N9D C69D C10F 115.1(9) . . ?
C73D N9D C69D 120.0 . . ?
N9D C73D C11F 118.7(10) . . ?
C72D C73D C11F 121.2(10) . . ?
C72D C73D N9D 120.0 . . ?
C71D C72D H72D 120.0 . . ?
C73D C72D C71D 120.0 . . ?
C73D C72D H72D 120.0 . . ?
N12B C14B C99A 114.2(14) . . ?
O12B C14B C99A 120.5(14) . . ?
O12B C14B N12B 125.3(16) . . ?
C6D O1H H1H 109.5 . . ?
C61D C60D C68D 120.0 . . ?
N7F C60D C61D 126.2(7) . . ?
N7F C60D C68D 113.2(7) . . ?
C60D C61D H61D 120.0 . . ?
C60D C61D C62D 120.0 . . ?
C62D C61D H61D 120.0 . . ?
C61D C62D H62D 120.0 . . ?
C61D C62D C63D 120.0 . . ?
C63D C62D H62D 120.0 . . ?
C62D C63D H63D 120.0 . . ?
C64D C63D C62D 120.0 . . ?
C64D C63D H63D 120.0 . . ?
C68D C64D C63D 120.0 . . ?
C64D C68D C60D 120.0 . . ?
N8D C68D C60D 120.0 . . ?
N8D C68D C64D 120.0 . . ?
C67D N8D C68D 120.0 . . ?
N8D C67D C9F 115.1(8) . . ?
N8D C67D C66D 120.0 . . ?
C66D C67D C9F 124.5(8) . . ?
C67D C66D H66D 120.0 . . ?
C65D C66D C67D 120.0 . . ?
C65D C66D H66D 120.0 . . ?
C66D C65D C64D 120.0 . . ?
O1_11 C65D C64D 116.8(7) . . ?
O1_11 C65D C66D 123.0(7) . . ?
C8F N7F H7F 114.4 . . ?
C60D N7F C8F 131.1(14) . . ?
C60D N7F H7F 114.4 . . ?
C2D C1D N1G 125.2(7) . . ?
C2D C1D C9D 120.0 . . ?
C9D C1D N1G 114.5(7) . . ?
C1D C2D H2D 120.0 . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C4D C5D C9D 120.0 . . ?
C5D C9D C1D 120.0 . . ?
C5D C9D N1D 120.0 . . ?
N1D C9D C1D 120.0 . . ?
C8D N1D C9D 120.0 . . ?
N1D C8D C7D 120.0 . . ?
N1D C8D C1F 115.7(12) . . ?
C7D C8D C1F 124.3(12) . . ?
C8D C7D H7D 120.0 . . ?
C6D C7D C8D 120.0 . . ?
C6D C7D H7D 120.0 . . ?
O1H C6D C5D 118.9(10) . . ?
O1H C6D C7D 121.1(10) . . ?
C7D C6D C5D 120.0 . . ?
O12F C14F C99D 119(2) . . ?
O12F C14F N12F 133(2) . . ?
N12F C14F C99D 107.8(17) . . ?
C31D C32D C5F 120.5(10) . . ?
C31D C32D N4D 120.0 . . ?
N4D C32D C5F 119.4(10) . . ?
C32D C31D H31D 120.0 . . ?
C32D C31D C30D 120.0 . . ?
C30D C31D H31D 120.0 . . ?
C31D C30D H30D 120.0 . . ?
C29D C30D C31D 120.0 . . ?
C29D C30D H30D 120.0 . . ?
C30D C29D H29D 120.0 . . ?
C30D C29D C28D 120.0 . . ?
C28D C29D H29D 120.0 . . ?
C29D C28D C4F 121.9(9) . . ?
C29D C28D N4D 120.0 . . ?
N4D C28D C4F 117.9(9) . . ?
C28D N4D C32D 120.0 . . ?
O3G C6G C8E 118.0(16) . . ?
O2G C6G O3G 117(2) . . ?
O2G C6G C8E 124.7(17) . . ?
N3B C4B H4BA 109.1 . . ?
N3B C4B H4BB 109.1 . . ?
C28A C4B N3B 112.7(10) . . ?
C28A C4B H4BA 109.1 . . ?
C28A C4B H4BB 109.1 . . ?
H4BA C4B H4BB 107.8 . . ?
N1B C10A C11A 126.5(7) . . ?
N1B C10A C18A 113.3(7) . . ?
C11A C10A C18A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C18A 120.0 . . ?
C14A C18A C10A 120.0 . . ?
N3A C18A C10A 120.0 . . ?
N3A C18A C14A 120.0 . . ?
C18A N3A C17A 120.0 . . ?
N3A C17A C2B 116.7(10) . . ?
C16A C17A N3A 120.0 . . ?
C16A C17A C2B 123.3(10) . . ?
C17A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C14A C15A Se1C 120.3(4) . . ?
C16A C15A Se1C 119.7(4) . . ?
C16A C15A C14A 120.0 . . ?
N5B C6B C40A 117.4(17) . . ?
O5B C6B N5B 121.0(18) . . ?
O5B C6B C40A 121.6(15) . . ?
O2B C2B N2B 119.5(19) . . ?
O2B C2B C17A 123.1(18) . . ?
N2B C2B C17A 117.4(17) . . ?
O1B C1B N1B 123.0(16) . . ?
O1B C1B C8A 121.0(15) . . ?
N1B C1B C8A 116.0(15) . . ?
N2B C19A C20A 127.0(8) . . ?
N2B C19A C27A 112.9(8) . . ?
C20A C19A C27A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A C27A 120.0 . . ?
C23A C27A C19A 120.0 . . ?
N4A C27A C19A 120.0 . . ?
N4A C27A C23A 120.0 . . ?
C27A N4A C26A 120.0 . . ?
N4A C26A C3B 116.3(10) . . ?
C25A C26A C3B 123.5(10) . . ?
C25A C26A N4A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C23A C24A O1_1 118.0(10) . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A O1_1 122.0(10) . . ?
N1F C1F C8D 118(2) . . ?
O1F C1F N1F 119.7(18) . . ?
O1F C1F C8D 122(2) . . ?
N1G C1G C2G 118(2) . . ?
O1G C1G N1G 122(2) . . ?
O1G C1G C2G 120(2) . . ?
C123 N15 C1A 126.5(13) . . ?
C2A C1A N15 126.1(7) . . ?
C2A C1A C9A 120.0 . . ?
C9A C1A N15 113.6(7) . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C9A C5A C4A 120.0 . . ?
C5A C9A C1A 120.0 . . ?
C5A C9A N2A 120.0 . . ?
N2A C9A C1A 120.0 . . ?
C8A N2A C9A 120.0 . . ?
N2A C8A C1B 118.2(9) . . ?
N2A C8A C7A 120.0 . . ?
C7A C8A C1B 121.4(9) . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
O1C C6A C5A 119.2(7) . . ?
O1C C6A C7A 120.8(7) . . ?
C7A C6A C5A 120.0 . . ?
C3E C2E C7E 120.0 . . ?
N12F C2E C3E 127.0(10) . . ?
N12F C2E C7E 112.3(10) . . ?
C2E C3E H3E 120.0 . . ?
C2E C3E C4E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C4E C5E H5E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C7E C6E C5E 120.0 . . ?
C6E C7E C2E 120.0 . . ?
C6E C7E N13D 120.0 . . ?
N13D C7E C2E 120.0 . . ?
C7E N13D C8E 120.0 . . ?
C6G C8E N13D 113.6(10) . . ?
C6G C8E C9E 125.7(10) . . ?
C9E C8E N13D 120.0 . . ?
C8E C9E H9E 120.0 . . ?
C8E C9E C10E 120.0 . . ?
C10E C9E H9E 120.0 . . ?
C6E C10E O1_14 119.3(8) . . ?
C9E C10E C6E 120.0 . . ?
C9E C10E O1_14 120.2(8) . . ?
C1G C2G C4G 115(2) . . ?
C1G C2G C3G 108(2) . . ?
C1G C2G C120 112(2) . . ?
C4G C2G C3G 104.1(18) . . ?
C4G C2G C120 105(2) . . ?
C120 C2G C3G 113.3(18) . . ?
C14F N12F C2E 124.7(16) . . ?
C14F N12F H12F 117.6 . . ?
C2E N12F H12F 117.6 . . ?
C47D O2H H2H 109.5 . . ?
N15 C123 C124 119.2(10) . . ?
O232 C123 N15 116.4(13) . . ?
O232 C123 C124 124.3(12) . . ?
C123 C124 C126 112.0(15) . . ?
C123 C124 C125 106.6(15) . . ?
C123 C124 C127 104.3(14) . . ?
C126 C124 C125 105.5(18) . . ?
C126 C124 C127 118.3(19) . . ?
C127 C124 C125 109.6(19) . . ?
N8A C58A C8B 114.7(14) . . ?
C57A C58A N8A 124.6(16) . . ?
C57A C58A C8B 120.8(15) . . ?
C1_1 O1_1 C24A 112.2(15) . . ?
O1_1 C1_1 C2_1 113.7(10) . . ?
C1_1 C2_1 C3_1 107.7(10) . . ?
C1_1 C2_1 C4_1 111.9(12) . . ?
C4_1 C2_1 C3_1 112.2(12) . . ?
C38A O1_2 C1_2 118.6(15) . . ?
O1_2 C1_2 C2_2 116.5(12) . . ?
C1_2 C2_2 C3_2 115.0(18) . . ?
C1_2 C2_2 C4_2 108.3(19) . . ?
C4_2 C2_2 C3_2 112.4(12) . . ?
C56A O1_3 C1_3 125(2) . . ?
O1_3 C1_3 C2_3 116.5(12) . . ?
C1_3 C2_3 C3_3 107.3(19) . . ?
C1_3 C2_3 C4_3 100.5(17) . . ?
C3_3 C2_3 C4_3 111.7(12) . . ?
C65A O1_4 C1_4 123.5(11) . . ?
O1_4 C1_4 C2_4 115.0(10) . . ?
C1_4 C2_4 C3_4 106.9(18) . . ?
C1_4 C2_4 C4_4 116(2) . . ?
C3_4 C2_4 C4_4 112.4(12) . . ?
C79A O1_5 C1_5 113.0(15) . . ?
O1_5 C1_5 C2_5 116.2(12) . . ?
C1_5 C2_5 C3_5 111.3(19) . . ?
C1_5 C2_5 C4_5 110.6(17) . . ?
C3_5 C2_5 C4_5 111.5(11) . . ?
C97A O1_6 C1_6 120.6(10) . . ?
O1_6 C1_6 C2_6 114.4(9) . . ?
C1_6 C2_6 C3_6 105.7(15) . . ?
C1_6 C2_6 C4_6 110.3(14) . . ?
C4_6 C2_6 C3_6 112.3(11) . . ?
C106 O1_7 C1_7 120.4(10) . . ?
O1_7 C1_7 C2_7 114.0(10) . . ?
C1_7 C2_7 C3_7 110.3(16) . . ?
C1_7 C2_7 C4_7 104.5(16) . . ?
C3_7 C2_7 C4_7 113.6(12) . . ?
C24D O1_8 C1_8 120.9(10) . . ?
O1_8 C1_8 C2_8 117.9(10) . . ?
C1_8 C2_8 C3_8 106.2(19) . . ?
C1_8 C2_8 C4_8 115.5(18) . . ?
C4_8 C2_8 C3_8 110.9(12) . . ?
C38D O1_9 C1_9 125.2(13) . . ?
O1_9 C1_9 C2_9 114.5(11) . . ?
C1_9 C2_9 C3_9 121(2) . . ?
C1_9 C2_9 C4_9 105(2) . . ?
C3_9 C2_9 C4_9 112.2(12) . . ?
C56D O1_10 C1_10 121(2) . . ?
O1_10 C1_10 C2_10 117.5(13) . . ?
C1_10 C2_10 C3_10 107(2) . . ?
C1_10 C2_10 C4_10 110.3(12) . . ?
C3_10 C2_10 C4_10 110.9(12) . . ?
C65D O1_11 C1_11 120.6(12) . . ?
O1_11 C1_11 C2_11 114.5(11) . . ?
C1_11 C2_11 C3_11 103.0(19) . . ?
C1_11 C2_11 C4_11 110.5(17) . . ?
C3_11 C2_11 C4_11 113.1(12) . . ?
C79D O1_12 C1_12 123.4(15) . . ?
O1_12 C1_12 C2_12 115.8(11) . . ?
C1_12 C2_12 C3_12 99.1(19) . . ?
C1_12 C2_12 C4_12 117.0(18) . . ?
C3_12 C2_12 C4_12 114.0(12) . . ?
C1_13 O1_13 C97D 119.7(11) . . ?
O1_13 C1_13 C2_13 114.7(10) . . ?
C1_13 C2_13 C3_13 109.8(14) . . ?
C1_13 C2_13 C4_13 109.2(18) . . ?
C3_13 C2_13 C4_13 112.3(11) . . ?
C1_14 O1_14 C10E 120.2(16) . . ?
O1_14 C1_14 C2_14 117.7(10) . . ?
C1_14 C2_14 C3_14 111.4(12) . . ?
C1_14 C2_14 C4_14 112.6(14) . . ?
C4_14 C2_14 C3_14 111.8(13) . . ?
Cl3_15 C1CL_15 Cl2_15 110.55(9) . . ?
Cl1_15 C1CL_15 Cl3_15 110.56(9) . . ?
Cl1_15 C1CL_15 Cl2_15 110.58(9) . . ?
Cl1_19 C1CL_19 Cl3_19 110.54(9) . . ?
Cl1_19 C1CL_19 Cl2_19 110.57(9) . . ?
Cl2_19 C1CL_19 Cl3_19 110.55(9) . . ?
Cl3_20 C1CL_20 Cl2_20 110.56(9) . . ?
Cl1_20 C1CL_20 Cl3_20 110.54(9) . . ?
Cl1_20 C1CL_20 Cl2_20 110.53(9) . . ?
Cl3_21 C1CL_21 Cl2_21 110.56(9) . . ?
Cl1_21 C1CL_21 Cl3_21 110.57(9) . . ?
Cl1_21 C1CL_21 Cl2_21 110.60(9) . . ?
Cl1_23 C1CL_23 Cl2_23 110.54(9) . . ?
Cl3_23 C1CL_23 Cl2_23 110.56(9) . . ?
Cl3_23 C1CL_23 Cl1_23 110.56(9) . . ?
Cl1_25 C1CL_25 Cl3_25 110.55(9) . . ?
Cl2_25 C1CL_25 Cl1_25 110.54(9) . . ?
Cl2_25 C1CL_25 Cl3_25 110.54(9) . . ?
Cl1_26 C1CL_26 Cl2_26 110.55(9) . . ?
Cl1_26 C1CL_26 Cl3_26 110.56(9) . . ?
Cl2_26 C1CL_26 Cl3_26 110.56(9) . . ?
Cl1_27 C1CL_27 Cl2_27 110.53(9) . . ?
Cl3_27 C1CL_27 Cl1_27 110.57(9) . . ?
Cl3_27 C1CL_27 Cl2_27 110.55(9) . . ?
Cl1_28 C1CL_28 Cl2_28 110.56(9) . . ?
Cl1_28 C1CL_28 Cl3_28 110.54(9) . . ?
Cl3_28 C1CL_28 Cl2_28 110.57(9) . . ?
Cl1_29 C1CL_29 Cl2_29 110.55(9) . . ?
Cl3_29 C1CL_29 Cl1_29 110.56(9) . . ?
Cl3_29 C1CL_29 Cl2_29 110.55(9) . . ?
Cl2_30 C1CL_30 Cl3_30 110.55(9) . . ?
Cl1_30 C1CL_30 Cl3_30 110.55(9) . . ?
Cl1_30 C1CL_30 Cl2_30 110.58(9) . . ?
Cl1_31 C1CL_31 Cl3_31 110.54(9) . . ?
Cl2_31 C1CL_31 Cl1_31 110.54(9) . . ?
Cl2_31 C1CL_31 Cl3_31 110.54(9) . . ?
Cl2_32 C1CL_32 Cl1_32 110.55(9) . . ?
Cl2_32 C1CL_32 Cl3_32 110.56(9) . . ?
Cl3_32 C1CL_32 Cl1_32 110.57(9) . . ?
Cl1_33 C1CL_33 Cl3_33 110.55(9) . . ?
Cl2_33 C1CL_33 Cl1_33 110.56(9) . . ?
Cl2_33 C1CL_33 Cl3_33 110.55(9) . . ?
Cl2_34 C1CL_34 Cl1_34 110.55(9) . . ?
Cl3_34 C1CL_34 Cl2_34 110.55(9) . . ?
Cl3_34 C1CL_34 Cl1_34 110.55(9) . . ?
Cl1_35 C1CL_35 Cl2_35 110.56(9) . . ?
Cl1_35 C1CL_35 Cl3_35 110.56(9) . . ?
Cl3_35 C1CL_35 Cl2_35 110.57(9) . . ?
Cl2_36 C1CL_36 Cl1_36 110.56(9) . . ?
Cl3_36 C1CL_36 Cl1_36 110.55(9) . . ?
Cl3_36 C1CL_36 Cl2_36 110.55(9) . . ?
Cl1_37 C1CL_37 Cl2_37 110.56(9) . . ?
Cl1_37 C1CL_37 Cl3_37 110.57(9) . . ?
Cl3_37 C1CL_37 Cl2_37 110.55(9) . . ?
Cl1_38 C1CL_38 Cl2_38 110.56(9) . . ?
Cl1_38 C1CL_38 Cl3_38 110.56(9) . . ?
Cl2_38 C1CL_38 Cl3_38 110.55(9) . . ?
Cl3_39 C1CL_39 Cl1_39 110.56(9) . . ?
Cl2_39 C1CL_39 Cl1_39 110.56(9) . . ?
Cl2_39 C1CL_39 Cl3_39 110.56(9) . . ?
Cl3_40 C1CL_40 Cl1_40 110.55(9) . . ?
Cl3_40 C1CL_40 Cl2_40 110.54(9) . . ?
Cl2_40 C1CL_40 Cl1_40 110.57(9) . . ?
Cl2_41 C1CL_41 Cl1_41 110.56(9) . . ?
Cl3_41 C1CL_41 Cl1_41 110.54(9) . . ?
Cl3_41 C1CL_41 Cl2_41 110.55(9) . . ?
Cl2_42 C1CL_42 Cl1_42 110.56(9) . . ?
Cl2_42 C1CL_42 Cl3_42 110.56(9) . . ?
Cl3_42 C1CL_42 Cl1_42 110.55(9) . . ?
Cl1_43 C1CL_43 Cl2_43 110.56(9) . . ?
Cl1_43 C1CL_43 Cl3_43 110.54(9) . . ?
Cl3_43 C1CL_43 Cl2_43 110.57(9) . . ?
Cl1_44 C1CL_44 Cl2_44 110.56(9) . . ?
Cl3_44 C1CL_44 Cl1_44 110.56(9) . . ?
Cl3_44 C1CL_44 Cl2_44 110.56(9) . . ?
Cl2_45 C1CL_45 Cl3_45 110.56(9) . . ?
Cl2_45 C1CL_45 Cl1_45 110.55(9) . . ?
Cl1_45 C1CL_45 Cl3_45 110.56(9) . . ?
Cl3_46 C1CL_46 Cl1_46 110.55(9) . . ?
Cl2_46 C1CL_46 Cl1_46 110.56(9) . . ?
Cl2_46 C1CL_46 Cl3_46 110.56(9) . . ?
Cl1_47 C1CL_47 Cl2_47 110.56(9) . . ?
Cl3_47 C1CL_47 Cl1_47 110.56(9) . . ?
Cl3_47 C1CL_47 Cl2_47 110.56(9) . . ?
Cl2_48 C1CL_48 Cl3_48 110.56(9) . . ?
Cl2_48 C1CL_48 Cl1_48 110.56(9) . . ?
Cl1_48 C1CL_48 Cl3_48 110.55(9) . . ?
Cl3_49 C1CL_49 Cl1_49 110.56(9) . . ?
Cl2_49 C1CL_49 Cl1_49 110.56(9) . . ?
Cl2_49 C1CL_49 Cl3_49 110.56(9) . . ?
Cl1_50 C1CL_50 Cl2_50 110.56(9) . . ?
Cl1_50 C1CL_50 Cl3_50 110.56(9) . . ?
Cl3_50 C1CL_50 Cl2_50 110.55(9) . . ?
Cl1_52 C1CL_52 Cl3_52 110.56(9) . . ?
Cl1_52 C1CL_52 Cl2_52 110.56(9) . . ?
Cl3_52 C1CL_52 Cl2_52 110.55(9) . . ?
Cl2_53 C1CL_53 Cl1_53 110.56(9) . . ?
Cl3_53 C1CL_53 Cl2_53 110.56(9) . . ?
Cl3_53 C1CL_53 Cl1_53 110.56(9) . . ?
Cl1_54 C1CL_54 Cl3_54 110.55(9) . . ?
Cl1_54 C1CL_54 Cl2_54 110.56(9) . . ?
Cl2_54 C1CL_54 Cl3_54 110.55(9) . . ?
Cl3_55 C1CL_55 Cl1_55 110.55(9) . . ?
Cl2_55 C1CL_55 Cl3_55 110.55(9) . . ?
Cl2_55 C1CL_55 Cl1_55 110.56(9) . . ?

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
O8F C9F C67D N8D -172.6(9) . . . . ?
O8F C9F C67D C66D 14.8(15) . . . . ?
O2A C110 O3A C111 -1.7(19) . . . . ?
O2A C110 C108 N14A 179.5(10) . . . . ?
O2A C110 C108 C107 2.6(16) . . . . ?
N8F C9F C67D N8D 6.0(13) . . . . ?
N8F C9F C67D C66D -166.6(8) . . . . ?
N8F C10F C69D C70D -162.2(9) . . . . ?
N8F C10F C69D N9D 17.7(14) . . . . ?
N6B C51A C52A C53A 179.6(14) . . . . ?
N6B C51A C59A C55A -179.0(14) . . . . ?
N6B C51A C59A N8A 1(2) . . . . ?
N6B C7B C49A N7A 16.4(14) . . . . ?
N6B C7B C49A C48A -156.6(9) . . . . ?
N3F C3F C26D N3D 6.2(14) . . . . ?
N3F C3F C26D C25D -172.5(9) . . . . ?
N3F C4F C28D C29D -158.3(9) . . . . ?
N3F C4F C28D N4D 25.6(14) . . . . ?
O3F C3F C26D N3D -178.6(8) . . . . ?
O3F C3F C26D C25D 2.6(14) . . . . ?
O8B C9B C67A N9A -174.5(9) . . . . ?
O8B C9B C67A C66A 11.4(15) . . . . ?
N6F C51D C52D C53D 173.9(10) . . . . ?
N6F C51D C59D C55D -174.7(9) . . . . ?
N6F C51D C59D N7D 5.3(9) . . . . ?
N5F C42D C43D C44D 175.5(7) . . . . ?
N5F C42D C50D C46D -176.0(6) . . . . ?
N5F C42D C50D N6D 4.0(6) . . . . ?
N8B C9B C67A N9A 6.4(13) . . . . ?
N8B C9B C67A C66A -167.7(8) . . . . ?
N11B C92A C93A C94A 177.9(9) . . . . ?
N11B C92A C100 C96A -178.1(8) . . . . ?
N11B C92A C100 N13A 1.9(8) . . . . ?
O3B C3B C26A N4A -175.3(9) . . . . ?
O3B C3B C26A C25A 9.6(15) . . . . ?
N3B C3B C26A N4A 7.7(13) . . . . ?
N3B C3B C26A C25A -167.4(8) . . . . ?
C42D N5F C6F C40D -175.2(9) . . . . ?
C42D N5F C6F O5F 6(2) . . . . ?
C42D C43D C44D C45D 0.0 . . . . ?
C42D C50D N6D C49D 180.0 . . . . ?
C43D C42D C50D C46D 0.0 . . . . ?
C43D C42D C50D N6D 180.0 . . . . ?
C43D C44D C45D C46D 0.0 . . . . ?
C44D C45D C46D C50D 0.0 . . . . ?
C44D C45D C46D C47D 180.0 . . . . ?
C45D C46D C50D C42D 0.0 . . . . ?
C45D C46D C50D N6D 180.0 . . . . ?
C45D C46D C47D C48D 180.0 . . . . ?
C45D C46D C47D O2H 1.2(7) . . . . ?
C46D C50D N6D C49D 0.0 . . . . ?
C50D C42D C43D C44D 0.0 . . . . ?
C50D C46D C47D C48D 0.0 . . . . ?
C50D C46D C47D O2H -178.8(7) . . . . ?
C50D N6D C49D C48D 0.0 . . . . ?
C50D N6D C49D C7F -174.3(8) . . . . ?
N6D C49D C48D C47D 0.0 . . . . ?
N6D C49D C7F N6F 15.1(13) . . . . ?
N6D C49D C7F O6F -162.1(11) . . . . ?
C49D C48D C47D C46D 0.0 . . . . ?
C49D C48D C47D O2H 178.8(7) . . . . ?
C48D C49D C7F N6F -158.9(8) . . . . ?
C48D C49D C7F O6F 23.9(16) . . . . ?
C47D C46D C50D C42D 180.0 . . . . ?
C47D C46D C50D N6D 0.0 . . . . ?
C7F N6F C51D C52D 12.1(16) . . . . ?
C7F N6F C51D C59D -173.6(10) . . . . ?
C7F C49D C48D C47D 173.8(9) . . . . ?
C9B N8B C10B C69A -179.2(11) . . . . ?
C9B C67A C66A C65A 173.9(8) . . . . ?
C3F N3F C4F C28D -180.0(11) . . . . ?
C3F C26D C25D C24D 178.7(9) . . . . ?
N11F C13F C90D N11D 17.9(12) . . . . ?
N11F C13F C90D C89D -157.4(8) . . . . ?
N11F C92D C93D C94D 173.8(9) . . . . ?
N11F C92D C1E C96D -174.7(7) . . . . ?
N11F C92D C1E N12D 5.3(7) . . . . ?
C13F N11F C92D C93D 4.9(15) . . . . ?
C13F N11F C92D C1E 179.1(10) . . . . ?
C13F C90D C89D C88D 175.1(8) . . . . ?
N9F C11F C73D N9D 6.3(15) . . . . ?
N9F C11F C73D C72D -171.2(9) . . . . ?
N9F C74D C75D C76D 169.7(9) . . . . ?
N9F C74D C82D C78D -170.9(8) . . . . ?
N9F C74D C82D N10D 9.1(8) . . . . ?
N10B C83A C84A C85A 173.3(8) . . . . ?
N10B C83A C91A C87A -174.1(7) . . . . ?
N10B C83A C91A N12A 5.9(7) . . . . ?
C110 C108 C107 C106 176.8(8) . . . . ?
C9F N8F C10F C69D -176.4(11) . . . . ?
C9F C67D C66D C65D 172.3(8) . . . . ?
N10F C83D C84D C85D 172.7(7) . . . . ?
N10F C83D C91D C87D -173.4(7) . . . . ?
N10F C83D C91D N11D 6.6(7) . . . . ?
N10F C12F C81D N10D 13.9(14) . . . . ?
N10F C12F C81D C80D -159.2(8) . . . . ?
C69A N10A C73A C72A 0.0 . . . . ?
C69A N10A C73A C11B 177.0(11) . . . . ?
N10A C69A C70A C71A 0.0 . . . . ?
N10A C69A C10B N8B 24.2(14) . . . . ?
N10A C73A C72A C71A 0.0 . . . . ?
N10A C73A C11B N9B 9.9(18) . . . . ?
N10A C73A C11B O9B -171.5(11) . . . . ?
C73A C72A C71A C70A 0.0 . . . . ?
C72A C73A C11B N9B -173.1(11) . . . . ?
C72A C73A C11B O9B 5.5(19) . . . . ?
C72A C71A C70A C69A 0.0 . . . . ?
C70A C69A N10A C73A 0.0 . . . . ?
C70A C69A C10B N8B -155.9(9) . . . . ?
C92A N11B C13B O11B 4(2) . . . . ?
C92A N11B C13B C90A -175.5(10) . . . . ?
C92A C93A C94A C95A 0.0 . . . . ?
C92A C100 N13A C99A 180.0 . . . . ?
C93A C92A C100 C96A 0.0 . . . . ?
C93A C92A C100 N13A 180.0 . . . . ?
C93A C94A C95A C96A 0.0 . . . . ?
C94A C95A C96A C100 0.0 . . . . ?
C94A C95A C96A C97A 180.0 . . . . ?
C95A C96A C100 C92A 0.0 . . . . ?
C95A C96A C100 N13A 180.0 . . . . ?
C95A C96A C97A C98A 180.0 . . . . ?
C95A C96A C97A O1_6 0.6(10) . . . . ?
C96A C100 N13A C99A 0.0 . . . . ?
C96A C97A O1_6 C1_6 -176.4(12) . . . . ?
C100 C92A C93A C94A 0.0 . . . . ?
C100 C96A C97A C98A 0.0 . . . . ?
C100 C96A C97A O1_6 -179.4(10) . . . . ?
C100 N13A C99A C98A 0.0 . . . . ?
C100 N13A C99A C14B 179.7(10) . . . . ?
N13A C99A C98A C97A 0.0 . . . . ?
N13A C99A C14B N12B 14.7(15) . . . . ?
N13A C99A C14B O12B -163.3(12) . . . . ?
C99A C98A C97A C96A 0.0 . . . . ?
C99A C98A C97A O1_6 179.4(10) . . . . ?
C98A C99A C14B N12B -165.6(9) . . . . ?
C98A C99A C14B O12B 16(2) . . . . ?
C98A C97A O1_6 C1_6 4.3(17) . . . . ?
C97A C96A C100 C92A 180.0 . . . . ?
C97A C96A C100 N13A 0.0 . . . . ?
C97A O1_6 C1_6 C2_6 174.4(13) . . . . ?
C10F N8F C9F O8F 0.3(19) . . . . ?
C10F N8F C9F C67D -178.3(11) . . . . ?
C10F C69D N9D C73D -179.9(10) . . . . ?
N9B C74A C75A C76A 167.8(9) . . . . ?
N9B C74A C82A C78A -169.0(9) . . . . ?
N9B C74A C82A N11A 11.0(9) . . . . ?
O3G C6G C8E N13D -0.7(16) . . . . ?
O3G C6G C8E C9E -171.0(9) . . . . ?
O3A C110 C108 N14A -0.8(12) . . . . ?
O3A C110 C108 C107 -177.7(7) . . . . ?
C51A N6B C7B O6B 1(2) . . . . ?
C51A N6B C7B C49A -178.9(13) . . . . ?
C51A C52A C53A C54A -5(2) . . . . ?
C51A C59A N8A C58A -177.8(13) . . . . ?
C52A C51A C59A C55A -2(2) . . . . ?
C52A C51A C59A N8A 178.3(15) . . . . ?
C52A C53A C54A C55A 6(2) . . . . ?
C53A C54A C55A C59A -5(2) . . . . ?
C53A C54A C55A C56A -177.4(16) . . . . ?
C54A C55A C59A C51A 3(2) . . . . ?
C54A C55A C59A N8A -177.0(15) . . . . ?
C54A C55A C56A C57A 175.0(17) . . . . ?
C54A C55A C56A O1_3 -10(3) . . . . ?
C55A C59A N8A C58A 2(2) . . . . ?
C55A C56A O1_3 C1_3 171.0(19) . . . . ?
C59A C51A C52A C53A 3(2) . . . . ?
C59A C55A C56A C57A 3(3) . . . . ?
C59A C55A C56A O1_3 178.3(16) . . . . ?
C59A N8A C58A C57A 1(2) . . . . ?
C59A N8A C58A C8B -178.5(14) . . . . ?
C57A C56A O1_3 C1_3 -14(3) . . . . ?
C56A C55A C59A C51A 175.8(15) . . . . ?
C56A C55A C59A N8A -4(2) . . . . ?
C56A C57A C58A N8A -2(2) . . . . ?
C56A C57A C58A C8B 177.3(15) . . . . ?
C56A O1_3 C1_3 C2_3 -130(2) . . . . ?
N5B C42A C43A C44A 173.4(8) . . . . ?
N5B C42A C50A C46A -174.1(7) . . . . ?
N5B C42A C50A N7A 5.9(7) . . . . ?
O7B C8B C58A N8A -165.9(15) . . . . ?
O7B C8B C58A C57A 14(2) . . . . ?
C7B N6B C51A C52A 11(3) . . . . ?
C7B N6B C51A C59A -172.1(14) . . . . ?
C7B C49A C48A C47A 172.5(10) . . . . ?
N4F C33D C34D C35D 167.3(9) . . . . ?
N4F C33D C41D C37D -168.1(8) . . . . ?
N4F C33D C41D N5D 11.9(8) . . . . ?
N4F C5F C32D C31D -171.7(10) . . . . ?
N4F C5F C32D N4D 9.1(17) . . . . ?
C83D N10F C12F C81D -177.7(9) . . . . ?
C83D N10F C12F O10F 6(2) . . . . ?
C83D C84D C85D C86D 0.0 . . . . ?
C83D C91D N11D C90D 180.0 . . . . ?
C84D C83D C91D C87D 0.0 . . . . ?
C84D C83D C91D N11D 180.0 . . . . ?
C84D C85D C86D C87D 0.0 . . . . ?
C85D C86D C87D C91D 0.0 . . . . ?
C85D C86D C87D C88D 180.0 . . . . ?
C86D C87D C91D C83D 0.0 . . . . ?
C86D C87D C91D N11D 180.0 . . . . ?
C86D C87D C88D O3H -1.1(7) . . . . ?
C86D C87D C88D C89D 180.0 . . . . ?
C87D C91D N11D C90D 0.0 . . . . ?
C91D C83D C84D C85D 0.0 . . . . ?
C91D C87D C88D O3H 178.9(7) . . . . ?
C91D C87D C88D C89D 0.0 . . . . ?
C91D N11D C90D C13F -175.4(8) . . . . ?
C91D N11D C90D C89D 0.0 . . . . ?
N11D C90D C89D C88D 0.0 . . . . ?
C90D C89D C88D O3H -178.9(7) . . . . ?
C90D C89D C88D C87D 0.0 . . . . ?
C88D C87D C91D C83D 180.0 . . . . ?
C88D C87D C91D N11D 0.0 . . . . ?
N7B C8B C58A N8A 16.0(19) . . . . ?
N7B C8B C58A C57A -163.7(14) . . . . ?
N7B C60A C61A C62A 173.9(9) . . . . ?
N7B C60A C68A C64A -174.5(8) . . . . ?
N7B C60A C68A N9A 5.5(8) . . . . ?
O6B C7B C49A N7A -163.4(11) . . . . ?
O6B C7B C49A C48A 23.6(18) . . . . ?
N12B C101 C102 C103 173.7(9) . . . . ?
N12B C101 C109 C105 -174.8(7) . . . . ?
N12B C101 C109 N14A 5.2(7) . . . . ?
C10B N8B C9B O8B 4(2) . . . . ?
C10B N8B C9B C67A -177.2(11) . . . . ?
C10B C69A N10A C73A 179.9(10) . . . . ?
C10B C69A C70A C71A -179.9(10) . . . . ?
O2G C6G C8E N13D -179.2(12) . . . . ?
O2G C6G C8E C9E 11(2) . . . . ?
C2F N2F C19D C20D 4.7(19) . . . . ?
C2F N2F C19D C27D 177.4(13) . . . . ?
C2F C17D C16D C15D 177.8(11) . . . . ?
C33D N4F C5F O4F 7(3) . . . . ?
C33D N4F C5F C32D -174.1(11) . . . . ?
C33D C34D C35D C36D 0.0 . . . . ?
C33D C41D N5D C40D 180.0 . . . . ?
C34D C33D C41D C37D 0.0 . . . . ?
C34D C33D C41D N5D 180.0 . . . . ?
C34D C35D C36D C37D 0.0 . . . . ?
C35D C36D C37D C41D 0.0 . . . . ?
C35D C36D C37D C38D 180.0 . . . . ?
C36D C37D C41D C33D 0.0 . . . . ?
C36D C37D C41D N5D 180.0 . . . . ?
C36D C37D C38D C39D 180.0 . . . . ?
C36D C37D C38D O1_9 5.3(11) . . . . ?
C37D C41D N5D C40D 0.0 . . . . ?
C37D C38D O1_9 C1_9 176.4(13) . . . . ?
C41D C33D C34D C35D 0.0 . . . . ?
C41D C37D C38D C39D 0.0 . . . . ?
C41D C37D C38D O1_9 -174.7(11) . . . . ?
C41D N5D C40D C39D 0.0 . . . . ?
C41D N5D C40D C6F -172.1(8) . . . . ?
N5D C40D C39D C38D 0.0 . . . . ?
N5D C40D C6F N5F 9.9(13) . . . . ?
N5D C40D C6F O5F -171.0(11) . . . . ?
C40D C39D C38D C37D 0.0 . . . . ?
C40D C39D C38D O1_9 174.8(11) . . . . ?
C39D C40D C6F N5F -161.9(8) . . . . ?
C39D C40D C6F O5F 17.2(17) . . . . ?
C39D C38D O1_9 C1_9 2(2) . . . . ?
C38D C37D C41D C33D 180.0 . . . . ?
C38D C37D C41D N5D 0.0 . . . . ?
C38D O1_9 C1_9 C2_9 178.4(16) . . . . ?
C83A N10B C12B C81A -177.7(9) . . . . ?
C83A N10B C12B O10B 2(2) . . . . ?
C83A C84A C85A C86A 0.0 . . . . ?
C83A C91A N12A C90A 180.0 . . . . ?
C84A C83A C91A C87A 0.0 . . . . ?
C84A C83A C91A N12A 180.0 . . . . ?
C84A C85A C86A C87A 0.0 . . . . ?
C85A C86A C87A C91A 0.0 . . . . ?
C85A C86A C87A C88A 180.0 . . . . ?
C86A C87A C91A C83A 0.0 . . . . ?
C86A C87A C91A N12A 180.0 . . . . ?
C86A C87A C88A O3C -0.8(7) . . . . ?
C86A C87A C88A C89A 180.0 . . . . ?
C87A C91A N12A C90A 0.0 . . . . ?
C91A C83A C84A C85A 0.0 . . . . ?
C91A C87A C88A O3C 179.2(7) . . . . ?
C91A C87A C88A C89A 0.0 . . . . ?
C91A N12A C90A C89A 0.0 . . . . ?
C91A N12A C90A C13B -174.3(8) . . . . ?
N12A C90A C89A C88A 0.0 . . . . ?
N12A C90A C13B N11B 17.3(13) . . . . ?
N12A C90A C13B O11B -162.1(11) . . . . ?
C90A C89A C88A O3C -179.2(7) . . . . ?
C90A C89A C88A C87A 0.0 . . . . ?
C89A C90A C13B N11B -156.6(9) . . . . ?
C89A C90A C13B O11B 24.0(17) . . . . ?
C88A C87A C91A C83A 180.0 . . . . ?
C88A C87A C91A N12A 0.0 . . . . ?
N2F C2F C17D N2D 21.0(16) . . . . ?
N2F C2F C17D C16D -156.9(10) . . . . ?
N2F C19D C20D C21D 172.2(9) . . . . ?
N2F C19D C27D C23D -173.3(8) . . . . ?
N2F C19D C27D N3D 6.7(8) . . . . ?
O2F C2F N2F C19D 2(2) . . . . ?
O2F C2F C17D N2D -151.2(12) . . . . ?
O2F C2F C17D C16D 30.9(19) . . . . ?
O11F C13F C90D N11D -164.0(11) . . . . ?
O11F C13F C90D C89D 20.7(17) . . . . ?
O9F C11F C73D N9D -168.3(11) . . . . ?
O9F C11F C73D C72D 14.2(17) . . . . ?
O1B C1B C8A N2A -160.2(11) . . . . ?
O1B C1B C8A C7A 27.3(17) . . . . ?
C101 N12B C14B C99A -171.9(11) . . . . ?
C101 N12B C14B O12B 6(2) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C101 C109 N14A C108 180.0 . . . . ?
C102 C101 C109 C105 0.0 . . . . ?
C102 C101 C109 N14A 180.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C109 0.0 . . . . ?
C103 C104 C105 C106 180.0 . . . . ?
C104 C105 C109 C101 0.0 . . . . ?
C104 C105 C109 N14A 180.0 . . . . ?
C104 C105 C106 C107 180.0 . . . . ?
C104 C105 C106 O1_7 2.4(8) . . . . ?
C105 C109 N14A C108 0.0 . . . . ?
C105 C106 O1_7 C1_7 -179.8(11) . . . . ?
C109 C101 C102 C103 0.0 . . . . ?
C109 C105 C106 C107 0.0 . . . . ?
C109 C105 C106 O1_7 -177.6(8) . . . . ?
C109 N14A C108 C110 -177.0(7) . . . . ?
C109 N14A C108 C107 0.0 . . . . ?
N14A C108 C107 C106 0.0 . . . . ?
C108 C110 O3A C111 178.5(10) . . . . ?
C108 C107 C106 C105 0.0 . . . . ?
C108 C107 C106 O1_7 177.6(8) . . . . ?
C107 C106 O1_7 C1_7 2.6(15) . . . . ?
C106 C105 C109 C101 180.0 . . . . ?
C106 C105 C109 N14A 0.0 . . . . ?
C106 O1_7 C1_7 C2_7 -176.9(13) . . . . ?
N4B C33A C34A C35A 167.0(10) . . . . ?
N4B C33A C41A C37A -168.2(9) . . . . ?
N4B C33A C41A N6A 11.8(9) . . . . ?
C8B N7B C60A C61A 10.5(16) . . . . ?
C8B N7B C60A C68A -175.3(11) . . . . ?
C12F N10F C83D C84D 6.1(15) . . . . ?
C12F N10F C83D C91D 179.2(11) . . . . ?
C12F C81D C80D C79D 172.8(9) . . . . ?
C11F N9F C74D C75D 9.5(17) . . . . ?
C11F N9F C74D C82D 179.8(11) . . . . ?
C11F C73D C72D C71D 177.5(10) . . . . ?
C4F N3F C3F O3F 4(2) . . . . ?
C4F N3F C3F C26D 178.7(11) . . . . ?
C4F C28D N4D C32D 176.1(10) . . . . ?
C19D C20D C21D C22D 0.0 . . . . ?
C19D C27D N3D C26D 180.0 . . . . ?
C20D C19D C27D C23D 0.0 . . . . ?
C20D C19D C27D N3D 180.0 . . . . ?
C20D C21D C22D C23D 0.0 . . . . ?
C21D C22D C23D C27D 0.0 . . . . ?
C21D C22D C23D C24D 180.0 . . . . ?
C22D C23D C27D C19D 0.0 . . . . ?
C22D C23D C27D N3D 180.0 . . . . ?
C22D C23D C24D C25D 180.0 . . . . ?
C22D C23D C24D O1_8 0.9(9) . . . . ?
C23D C27D N3D C26D 0.0 . . . . ?
C23D C24D O1_8 C1_8 -172.1(11) . . . . ?
C27D C19D C20D C21D 0.0 . . . . ?
C27D C23D C24D C25D 0.0 . . . . ?
C27D C23D C24D O1_8 -179.1(9) . . . . ?
C27D N3D C26D C3F -178.8(7) . . . . ?
C27D N3D C26D C25D 0.0 . . . . ?
N3D C26D C25D C24D 0.0 . . . . ?
C26D C25D C24D C23D 0.0 . . . . ?
C26D C25D C24D O1_8 179.1(9) . . . . ?
C25D C24D O1_8 C1_8 8.8(15) . . . . ?
C24D C23D C27D C19D 180.0 . . . . ?
C24D C23D C27D N3D 0.0 . . . . ?
C24D O1_8 C1_8 C2_8 172.2(14) . . . . ?
C33A N4B C5B C32A -178.4(12) . . . . ?
C33A N4B C5B O4B 4(3) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C33A C41A N6A C40A 180.0 . . . . ?
C34A C33A C41A C37A 0.0 . . . . ?
C34A C33A C41A N6A 180.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C41A 0.0 . . . . ?
C35A C36A C37A C38A 180.0 . . . . ?
C36A C37A C41A C33A 0.0 . . . . ?
C36A C37A C41A N6A 180.0 . . . . ?
C36A C37A C38A C39A 180.0 . . . . ?
C36A C37A C38A O1_2 2.6(11) . . . . ?
C37A C41A N6A C40A 0.0 . . . . ?
C37A C38A O1_2 C1_2 170.0(18) . . . . ?
C41A C33A C34A C35A 0.0 . . . . ?
C41A C37A C38A C39A 0.0 . . . . ?
C41A C37A C38A O1_2 -177.4(11) . . . . ?
C41A N6A C40A C39A 0.0 . . . . ?
C41A N6A C40A C6B -170.7(10) . . . . ?
N6A C40A C39A C38A 0.0 . . . . ?
N6A C40A C6B N5B 7.7(15) . . . . ?
N6A C40A C6B O5B -170.0(11) . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C40A C39A C38A O1_2 177.0(13) . . . . ?
C39A C40A C6B N5B -162.8(9) . . . . ?
C39A C40A C6B O5B 19.5(19) . . . . ?
C39A C38A O1_2 C1_2 -7(3) . . . . ?
C38A C37A C41A C33A 180.0 . . . . ?
C38A C37A C41A N6A 0.0 . . . . ?
C38A O1_2 C1_2 C2_2 178.9(18) . . . . ?
C5F N4F C33D C34D 5.2(18) . . . . ?
C5F N4F C33D C41D 172.9(12) . . . . ?
C5F C32D C31D C30D -179.2(11) . . . . ?
C5F C32D N4D C28D 179.2(11) . . . . ?
C92D N11F C13F C90D -177.6(9) . . . . ?
C92D N11F C13F O11F 5(2) . . . . ?
C92D C93D C94D C95D 0.0 . . . . ?
C92D C1E N12D C99D 180.0 . . . . ?
C93D C92D C1E C96D 0.0 . . . . ?
C93D C92D C1E N12D 180.0 . . . . ?
C93D C94D C95D C96D 0.0 . . . . ?
C94D C95D C96D C1E 0.0 . . . . ?
C94D C95D C96D C97D 180.0 . . . . ?
C95D C96D C1E C92D 0.0 . . . . ?
C95D C96D C1E N12D 180.0 . . . . ?
C95D C96D C97D C98D 180.0 . . . . ?
C95D C96D C97D O1_13 2.8(9) . . . . ?
C96D C1E N12D C99D 0.0 . . . . ?
C96D C97D O1_13 C1_13 178.5(13) . . . . ?
C1E C92D C93D C94D 0.0 . . . . ?
C1E C96D C97D C98D 0.0 . . . . ?
C1E C96D C97D O1_13 -177.2(9) . . . . ?
C1E N12D C99D C98D 0.0 . . . . ?
C1E N12D C99D C14F -177.5(10) . . . . ?
N12D C99D C98D C97D 0.0 . . . . ?
N12D C99D C14F O12F -166.6(12) . . . . ?
N12D C99D C14F N12F 17.4(14) . . . . ?
C99D C98D C97D C96D 0.0 . . . . ?
C99D C98D C97D O1_13 176.9(10) . . . . ?
C99D C14F N12F C2E 179.3(10) . . . . ?
C98D C99D C14F O12F 15.9(19) . . . . ?
C98D C99D C14F N12F -160.2(8) . . . . ?
C98D C97D O1_13 C1_13 1.5(18) . . . . ?
C97D C96D C1E C92D 180.0 . . . . ?
C97D C96D C1E N12D 0.0 . . . . ?
C97D O1_13 C1_13 C2_13 173.3(14) . . . . ?
C13B N11B C92A C93A 7.8(16) . . . . ?
C13B N11B C92A C100 -174.2(11) . . . . ?
C13B C90A C89A C88A 173.6(9) . . . . ?
N1B C10A C11A C12A 175.4(10) . . . . ?
N1B C10A C18A C14A -176.0(9) . . . . ?
N1B C10A C18A N3A 4.0(9) . . . . ?
N1B C1B C8A N2A 20.4(14) . . . . ?
N1B C1B C8A C7A -152.1(9) . . . . ?
C10D C11D C12D C13D 0.0 . . . . ?
C10D C18D N2D C17D 180.0 . . . . ?
C10D N1F C1F C8D 172.3(14) . . . . ?
C10D N1F C1F O1F -1(3) . . . . ?
C11D C10D C18D C14D 0.0 . . . . ?
C11D C10D C18D N2D 180.0 . . . . ?
C11D C10D N1F C1F 12(2) . . . . ?
C11D C12D C13D C14D 0.0 . . . . ?
C12D C13D C14D C18D 0.0 . . . . ?
C12D C13D C14D C15D 180.0 . . . . ?
C13D C14D C18D C10D 0.0 . . . . ?
C13D C14D C18D N2D 180.0 . . . . ?
C13D C14D C15D Se1G 0.4(7) . . . . ?
C13D C14D C15D C16D 180.0 . . . . ?
C14D C18D N2D C17D 0.0 . . . . ?
C18D C10D C11D C12D 0.0 . . . . ?
C18D C10D N1F C1F -172.7(15) . . . . ?
C18D C14D C15D Se1G -179.6(7) . . . . ?
C18D C14D C15D C16D 0.0 . . . . ?
C18D N2D C17D C2F -178.0(10) . . . . ?
C18D N2D C17D C16D 0.0 . . . . ?
N2D C17D C16D C15D 0.0 . . . . ?
C17D C2F N2F C19D -169.9(12) . . . . ?
C17D C16D C15D Se1G 179.6(7) . . . . ?
C17D C16D C15D C14D 0.0 . . . . ?
C15D C14D C18D C10D 180.0 . . . . ?
C15D C14D C18D N2D 0.0 . . . . ?
C74A N9B C11B C73A -174.8(12) . . . . ?
C74A N9B C11B O9B 7(3) . . . . ?
C74A C75A C76A C77A 0.0 . . . . ?
C74A C82A N11A C81A 180.0 . . . . ?
C75A C74A C82A C78A 0.0 . . . . ?
C75A C74A C82A N11A 180.0 . . . . ?
C75A C76A C77A C78A 0.0 . . . . ?
C76A C77A C78A C82A 0.0 . . . . ?
C76A C77A C78A C79A 180.0 . . . . ?
C77A C78A C82A C74A 0.0 . . . . ?
C77A C78A C82A N11A 180.0 . . . . ?
C77A C78A C79A C80A 180.0 . . . . ?
C77A C78A C79A O1_5 14.4(11) . . . . ?
C78A C82A N11A C81A 0.0 . . . . ?
C78A C79A O1_5 C1_5 168.3(14) . . . . ?
C82A C74A C75A C76A 0.0 . . . . ?
C82A C78A C79A C80A 0.0 . . . . ?
C82A C78A C79A O1_5 -165.6(11) . . . . ?
C82A N11A C81A C80A 0.0 . . . . ?
C82A N11A C81A C12B -170.4(8) . . . . ?
N11A C81A C80A C79A 0.0 . . . . ?
N11A C81A C12B N10B 8.7(13) . . . . ?
N11A C81A C12B O10B -170.8(10) . . . . ?
C81A C80A C79A C78A 0.0 . . . . ?
C81A C80A C79A O1_5 165.4(12) . . . . ?
C80A C81A C12B N10B -161.4(8) . . . . ?
C80A C81A C12B O10B 19.1(16) . . . . ?
C80A C79A O1_5 C1_5 3(2) . . . . ?
C79A C78A C82A C74A 180.0 . . . . ?
C79A C78A C82A N11A 0.0 . . . . ?
C79A O1_5 C1_5 C2_5 -162.3(17) . . . . ?
C6F N5F C42D C43D 4.3(14) . . . . ?
C6F N5F C42D C50D -179.9(10) . . . . ?
C6F C40D C39D C38D 171.6(9) . . . . ?
C8F C58D C57D C56D 178.1(12) . . . . ?
C11B C73A C72A C71A -177.0(11) . . . . ?
C11B N9B C74A C75A 0.3(19) . . . . ?
C11B N9B C74A C82A 168.7(13) . . . . ?
N1G C1D C2D C3D 173.3(9) . . . . ?
N1G C1D C9D C5D -174.0(8) . . . . ?
N1G C1D C9D N1D 6.0(8) . . . . ?
N1G C1G C2G C4G -7(3) . . . . ?
N1G C1G C2G C3G -122.8(19) . . . . ?
N1G C1G C2G C120 112(2) . . . . ?
C74D N9F C11F O9F -1(2) . . . . ?
C74D N9F C11F C73D -175.7(11) . . . . ?
C74D C75D C76D C77D 0.0 . . . . ?
C74D C82D N10D C81D 180.0 . . . . ?
C75D C74D C82D C78D 0.0 . . . . ?
C75D C74D C82D N10D 180.0 . . . . ?
C75D C76D C77D C78D 0.0 . . . . ?
C76D C77D C78D C82D 0.0 . . . . ?
C76D C77D C78D C79D 180.0 . . . . ?
C77D C78D C82D C74D 0.0 . . . . ?
C77D C78D C82D N10D 180.0 . . . . ?
C77D C78D C79D C80D 180.0 . . . . ?
C77D C78D C79D O1_12 8.9(11) . . . . ?
C78D C82D N10D C81D 0.0 . . . . ?
C78D C79D O1_12 C1_12 -174.7(18) . . . . ?
C82D C74D C75D C76D 0.0 . . . . ?
C82D C78D C79D C80D 0.0 . . . . ?
C82D C78D C79D O1_12 -171.1(11) . . . . ?
C82D N10D C81D C12F -173.4(8) . . . . ?
C82D N10D C81D C80D 0.0 . . . . ?
N10D C81D C80D C79D 0.0 . . . . ?
C81D C80D C79D C78D 0.0 . . . . ?
C81D C80D C79D O1_12 170.5(12) . . . . ?
C80D C79D O1_12 C1_12 15(3) . . . . ?
C79D C78D C82D C74D 180.0 . . . . ?
C79D C78D C82D N10D 0.0 . . . . ?
C79D O1_12 C1_12 C2_12 178.6(17) . . . . ?
C3B N3B C4B C28A -177.2(11) . . . . ?
C3B C26A C25A C24A 175.0(9) . . . . ?
C60A N7B C8B O7B 6(3) . . . . ?
C60A N7B C8B C58A -175.9(12) . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C60A C68A N9A C67A 180.0 . . . . ?
C61A C60A C68A C64A 0.0 . . . . ?
C61A C60A C68A N9A 180.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C68A 0.0 . . . . ?
C62A C63A C64A C65A 180.0 . . . . ?
C63A C64A C68A C60A 0.0 . . . . ?
C63A C64A C68A N9A 180.0 . . . . ?
C63A C64A C65A C66A 180.0 . . . . ?
C63A C64A C65A O1_4 5.8(9) . . . . ?
C64A C68A N9A C67A 0.0 . . . . ?
C64A C65A O1_4 C1_4 -175.9(12) . . . . ?
C68A C60A C61A C62A 0.0 . . . . ?
C68A C64A C65A C66A 0.0 . . . . ?
C68A C64A C65A O1_4 -174.2(9) . . . . ?
C68A N9A C67A C9B -174.4(7) . . . . ?
C68A N9A C67A C66A 0.0 . . . . ?
N9A C67A C66A C65A 0.0 . . . . ?
C67A C66A C65A C64A 0.0 . . . . ?
C67A C66A C65A O1_4 174.2(9) . . . . ?
C66A C65A O1_4 C1_4 9.9(17) . . . . ?
C65A C64A C68A C60A 180.0 . . . . ?
C65A C64A C68A N9A 0.0 . . . . ?
C65A O1_4 C1_4 C2_4 -179.4(14) . . . . ?
O7F C8F C58D N7D -167.1(13) . . . . ?
O7F C8F C58D C57D 15(2) . . . . ?
O7F C8F N7F C60D 3(3) . . . . ?
C12B N10B C83A C84A 7.1(15) . . . . ?
C12B N10B C83A C91A -179.2(10) . . . . ?
C12B C81A C80A C79A 169.7(9) . . . . ?
O4F C5F C32D C31D 7(2) . . . . ?
O4F C5F C32D N4D -172.2(13) . . . . ?
C51D N6F C7F C49D -179.5(10) . . . . ?
C51D N6F C7F O6F -3(2) . . . . ?
C51D C52D C53D C54D 0.0 . . . . ?
C51D C59D N7D C58D 180.0 . . . . ?
C52D C51D C59D C55D 0.0 . . . . ?
C52D C51D C59D N7D 180.0 . . . . ?
C52D C53D C54D C55D 0.0 . . . . ?
C53D C54D C55D C59D 0.0 . . . . ?
C53D C54D C55D C56D 180.0 . . . . ?
C54D C55D C59D C51D 0.0 . . . . ?
C54D C55D C59D N7D 180.0 . . . . ?
C54D C55D C56D C57D 180.0 . . . . ?
C54D C55D C56D O1_10 3.0(14) . . . . ?
C55D C59D N7D C58D 0.0 . . . . ?
C55D C56D O1_10 C1_10 -179.0(13) . . . . ?
C59D C51D C52D C53D 0.0 . . . . ?
C59D C55D C56D C57D 0.0 . . . . ?
C59D C55D C56D O1_10 -177.0(14) . . . . ?
C59D N7D C58D C8F -178.3(11) . . . . ?
C59D N7D C58D C57D 0.0 . . . . ?
N7D C58D C57D C56D 0.0 . . . . ?
C58D C8F N7F C60D -179.2(12) . . . . ?
C58D C57D C56D C55D 0.0 . . . . ?
C58D C57D C56D O1_10 177.0(14) . . . . ?
C57D C56D O1_10 C1_10 4(2) . . . . ?
C56D C55D C59D C51D 180.0 . . . . ?
C56D C55D C59D N7D 0.0 . . . . ?
C56D O1_10 C1_10 C2_10 -106(3) . . . . ?
C32A C31A C30A C29A 0.0 . . . . ?
C31A C32A N5A C28A 0.0 . . . . ?
C31A C32A C5B N4B -170.3(12) . . . . ?
C31A C32A C5B O4B 7.4(18) . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C30A C29A C28A N5A 0.0 . . . . ?
C30A C29A C28A C4B -178.8(11) . . . . ?
C29A C28A N5A C32A 0.0 . . . . ?
C29A C28A C4B N3B -159.1(8) . . . . ?
N5A C32A C31A C30A 0.0 . . . . ?
N5A C32A C5B N4B 10.2(19) . . . . ?
N5A C32A C5B O4B -172.1(12) . . . . ?
N5A C28A C4B N3B 22.1(14) . . . . ?
N1F C10D C11D C12D 174.6(10) . . . . ?
N1F C10D C18D C14D -175.2(9) . . . . ?
N1F C10D C18D N2D 4.8(9) . . . . ?
C42A N5B C6B C40A -179.3(10) . . . . ?
C42A N5B C6B O5B -2(2) . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C42A C50A N7A C49A 180.0 . . . . ?
C43A C42A C50A C46A 0.0 . . . . ?
C43A C42A C50A N7A 180.0 . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C44A C45A C46A C50A 0.0 . . . . ?
C44A C45A C46A C47A 180.0 . . . . ?
C45A C46A C50A C42A 0.0 . . . . ?
C45A C46A C50A N7A 180.0 . . . . ?
C45A C46A C47A O2C 0.6(7) . . . . ?
C45A C46A C47A C48A 180.0 . . . . ?
C46A C50A N7A C49A 0.0 . . . . ?
C50A C42A C43A C44A 0.0 . . . . ?
C50A C46A C47A O2C -179.4(7) . . . . ?
C50A C46A C47A C48A 0.0 . . . . ?
C50A N7A C49A C7B -173.5(8) . . . . ?
C50A N7A C49A C48A 0.0 . . . . ?
N7A C49A C48A C47A 0.0 . . . . ?
C49A C48A C47A O2C 179.4(7) . . . . ?
C49A C48A C47A C46A 0.0 . . . . ?
C47A C46A C50A C42A 180.0 . . . . ?
C47A C46A C50A N7A 0.0 . . . . ?
N2B C19A C20A C21A 176.3(10) . . . . ?
N2B C19A C27A C23A -176.8(9) . . . . ?
N2B C19A C27A N4A 3.2(9) . . . . ?
C5B N4B C33A C34A 5(2) . . . . ?
C5B N4B C33A C41A 172.4(14) . . . . ?
C5B C32A C31A C30A -179.4(12) . . . . ?
C5B C32A N5A C28A 179.5(11) . . . . ?
C71D C70D C69D C10F 179.9(11) . . . . ?
C71D C70D C69D N9D 0.0 . . . . ?
C70D C71D C72D C73D 0.0 . . . . ?
C70D C69D N9D C73D 0.0 . . . . ?
C69D N9D C73D C11F -177.5(10) . . . . ?
C69D N9D C73D C72D 0.0 . . . . ?
N9D C73D C72D C71D 0.0 . . . . ?
C72D C71D C70D C69D 0.0 . . . . ?
C14B C99A C98A C97A -179.7(10) . . . . ?
C14B N12B C101 C102 11.4(16) . . . . ?
C14B N12B C101 C109 -174.4(12) . . . . ?
C60D C61D C62D C63D 0.0 . . . . ?
C60D C68D N8D C67D 180.0 . . . . ?
C61D C60D C68D C64D 0.0 . . . . ?
C61D C60D C68D N8D 180.0 . . . . ?
C61D C60D N7F C8F 13.8(18) . . . . ?
C61D C62D C63D C64D 0.0 . . . . ?
C62D C63D C64D C68D 0.0 . . . . ?
C62D C63D C64D C65D 180.0 . . . . ?
C63D C64D C68D C60D 0.0 . . . . ?
C63D C64D C68D N8D 180.0 . . . . ?
C63D C64D C65D C66D 180.0 . . . . ?
C63D C64D C65D O1_11 4.6(9) . . . . ?
C64D C68D N8D C67D 0.0 . . . . ?
C64D C65D O1_11 C1_11 179.5(15) . . . . ?
C68D C60D C61D C62D 0.0 . . . . ?
C68D C60D N7F C8F -175.2(13) . . . . ?
C68D C64D C65D C66D 0.0 . . . . ?
C68D C64D C65D O1_11 -175.4(9) . . . . ?
C68D N8D C67D C9F -173.0(8) . . . . ?
C68D N8D C67D C66D 0.0 . . . . ?
N8D C67D C66D C65D 0.0 . . . . ?
C67D C66D C65D C64D 0.0 . . . . ?
C67D C66D C65D O1_11 175.1(10) . . . . ?
C66D C65D O1_11 C1_11 4(2) . . . . ?
C65D C64D C68D C60D 180.0 . . . . ?
C65D C64D C68D N8D 0.0 . . . . ?
C65D O1_11 C1_11 C2_11 179.2(15) . . . . ?
N7F C8F C58D N7D 14.8(17) . . . . ?
N7F C8F C58D C57D -163.3(10) . . . . ?
N7F C60D C61D C62D 170.4(9) . . . . ?
N7F C60D C68D C64D -171.6(8) . . . . ?
N7F C60D C68D N8D 8.4(8) . . . . ?
C1D N1G C1G C2G -167.9(16) . . . . ?
C1D N1G C1G O1G 9(3) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C1D C9D N1D C8D 180.0 . . . . ?
C2D C1D C9D C5D 0.0 . . . . ?
C2D C1D C9D N1D 180.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C9D 0.0 . . . . ?
C3D C4D C5D C6D 180.0 . . . . ?
C4D C5D C9D C1D 0.0 . . . . ?
C4D C5D C9D N1D 180.0 . . . . ?
C4D C5D C6D O1H 0.6(9) . . . . ?
C4D C5D C6D C7D 180.0 . . . . ?
C5D C9D N1D C8D 0.0 . . . . ?
C9D C1D C2D C3D 0.0 . . . . ?
C9D C5D C6D O1H -179.4(9) . . . . ?
C9D C5D C6D C7D 0.0 . . . . ?
C9D N1D C8D C7D 0.0 . . . . ?
C9D N1D C8D C1F -177.6(11) . . . . ?
N1D C8D C7D C6D 0.0 . . . . ?
N1D C8D C1F N1F 24.9(19) . . . . ?
N1D C8D C1F O1F -162.0(17) . . . . ?
C8D C7D C6D O1H 179.4(9) . . . . ?
C8D C7D C6D C5D 0.0 . . . . ?
C7D C8D C1F N1F -152.6(13) . . . . ?
C7D C8D C1F O1F 21(2) . . . . ?
C6D C5D C9D C1D 180.0 . . . . ?
C6D C5D C9D N1D 0.0 . . . . ?
C14F C99D C98D C97D 177.5(10) . . . . ?
C32D C31D C30D C29D 0.0 . . . . ?
C31D C32D N4D C28D 0.0 . . . . ?
C31D C30D C29D C28D 0.0 . . . . ?
C30D C29D C28D C4F -176.0(10) . . . . ?
C30D C29D C28D N4D 0.0 . . . . ?
C29D C28D N4D C32D 0.0 . . . . ?
N4D C32D C31D C30D 0.0 . . . . ?
O10F C12F C81D N10D -169.5(11) . . . . ?
O10F C12F C81D C80D 17.4(17) . . . . ?
C6G C8E C9E C10E 169.7(11) . . . . ?
C4B N3B C3B O3B 3.0(19) . . . . ?
C4B N3B C3B C26A 179.9(11) . . . . ?
C4B C28A N5A C32A 178.8(10) . . . . ?
C10A N1B C1B O1B -1(2) . . . . ?
C10A N1B C1B C8A 178.2(11) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C10A C18A N3A C17A 180.0 . . . . ?
C11A C10A C18A C14A 0.0 . . . . ?
C11A C10A C18A N3A 180.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C18A 0.0 . . . . ?
C12A C13A C14A C15A 180.0 . . . . ?
C13A C14A C18A C10A 0.0 . . . . ?
C13A C14A C18A N3A 180.0 . . . . ?
C13A C14A C15A Se1C 1.3(6) . . . . ?
C13A C14A C15A C16A 180.0 . . . . ?
C14A C18A N3A C17A 0.0 . . . . ?
C18A C10A C11A C12A 0.0 . . . . ?
C18A C14A C15A Se1C -178.7(6) . . . . ?
C18A C14A C15A C16A 0.0 . . . . ?
C18A N3A C17A C16A 0.0 . . . . ?
C18A N3A C17A C2B -177.2(10) . . . . ?
N3A C17A C16A C15A 0.0 . . . . ?
N3A C17A C2B O2B -159.8(13) . . . . ?
N3A C17A C2B N2B 17.8(17) . . . . ?
C17A C16A C15A Se1C 178.7(6) . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C16A C17A C2B O2B 23(2) . . . . ?
C16A C17A C2B N2B -159.2(10) . . . . ?
C15A C14A C18A C10A 180.0 . . . . ?
C15A C14A C18A N3A 0.0 . . . . ?
C6B N5B C42A C43A 9.6(16) . . . . ?
C6B N5B C42A C50A -176.7(11) . . . . ?
C6B C40A C39A C38A 170.4(10) . . . . ?
C2B N2B C19A C20A 6(2) . . . . ?
C2B N2B C19A C27A -177.9(14) . . . . ?
C2B C17A C16A C15A 177.0(11) . . . . ?
C1B N1B C10A C11A 8.4(18) . . . . ?
C1B N1B C10A C18A -176.0(11) . . . . ?
C1B C8A C7A C6A 172.3(9) . . . . ?
C19A N2B C2B O2B 6(3) . . . . ?
C19A N2B C2B C17A -171.3(13) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C19A C27A N4A C26A 180.0 . . . . ?
C20A C19A C27A C23A 0.0 . . . . ?
C20A C19A C27A N4A 180.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C27A 0.0 . . . . ?
C21A C22A C23A C24A 180.0 . . . . ?
C22A C23A C27A C19A 0.0 . . . . ?
C22A C23A C27A N4A 180.0 . . . . ?
C22A C23A C24A C25A 180.0 . . . . ?
C22A C23A C24A O1_1 2.3(14) . . . . ?
C23A C27A N4A C26A 0.0 . . . . ?
C23A C24A O1_1 C1_1 -176.1(17) . . . . ?
C27A C19A C20A C21A 0.0 . . . . ?
C27A C23A C24A C25A 0.0 . . . . ?
C27A C23A C24A O1_1 -177.7(14) . . . . ?
C27A N4A C26A C3B -175.3(8) . . . . ?
C27A N4A C26A C25A 0.0 . . . . ?
N4A C26A C25A C24A 0.0 . . . . ?
C26A C25A C24A C23A 0.0 . . . . ?
C26A C25A C24A O1_1 177.6(14) . . . . ?
C25A C24A O1_1 C1_1 6(3) . . . . ?
C24A C23A C27A C19A 180.0 . . . . ?
C24A C23A C27A N4A 0.0 . . . . ?
C24A O1_1 C1_1 C2_1 -177.5(17) . . . . ?
O12F C14F N12F C2E 4(3) . . . . ?
C1F C8D C7D C6D 177.4(12) . . . . ?
C1G N1G C1D C2D -18.3(18) . . . . ?
C1G N1G C1D C9D 155.4(13) . . . . ?
N15 C1A C2A C3A 173.1(11) . . . . ?
N15 C1A C9A C5A -173.9(9) . . . . ?
N15 C1A C9A N2A 6.1(9) . . . . ?
N15 C123 C124 C126 2.6(16) . . . . ?
N15 C123 C124 C125 117.5(16) . . . . ?
N15 C123 C124 C127 -126.5(16) . . . . ?
C7G O3G C6G O2G -3(2) . . . . ?
C7G O3G C6G C8E 178.7(13) . . . . ?
C1A N15 C123 C124 -172.7(15) . . . . ?
C1A N15 C123 O232 7.3(15) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C9A N2A C8A 180.0 . . . . ?
C2A C1A C9A C5A 0.0 . . . . ?
C2A C1A C9A N2A 180.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C9A 0.0 . . . . ?
C3A C4A C5A C6A 180.0 . . . . ?
C4A C5A C9A C1A 0.0 . . . . ?
C4A C5A C9A N2A 180.0 . . . . ?
C4A C5A C6A O1C -0.1(8) . . . . ?
C4A C5A C6A C7A 180.0 . . . . ?
C5A C9A N2A C8A 0.0 . . . . ?
C9A C1A C2A C3A 0.0 . . . . ?
C9A C5A C6A O1C 179.9(8) . . . . ?
C9A C5A C6A C7A 0.0 . . . . ?
C9A N2A C8A C1B -172.6(9) . . . . ?
C9A N2A C8A C7A 0.0 . . . . ?
N2A C8A C7A C6A 0.0 . . . . ?
C8A C7A C6A O1C -179.9(8) . . . . ?
C8A C7A C6A C5A 0.0 . . . . ?
C6A C5A C9A C1A 180.0 . . . . ?
C6A C5A C9A N2A 0.0 . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C2E C7E N13D C8E 180.0 . . . . ?
C3E C2E C7E C6E 0.0 . . . . ?
C3E C2E C7E N13D 180.0 . . . . ?
C3E C2E N12F C14F 9.6(16) . . . . ?
C3E C4E C5E C6E 0.0 . . . . ?
C4E C5E C6E C7E 0.0 . . . . ?
C4E C5E C6E C10E 180.0 . . . . ?
C5E C6E C7E C2E 0.0 . . . . ?
C5E C6E C7E N13D 180.0 . . . . ?
C5E C6E C10E C9E 180.0 . . . . ?
C5E C6E C10E O1_14 7.7(16) . . . . ?
C6E C7E N13D C8E 0.0 . . . . ?
C6E C10E O1_14 C1_14 172(2) . . . . ?
C7E C2E C3E C4E 0.0 . . . . ?
C7E C2E N12F C14F 179.9(11) . . . . ?
C7E C6E C10E C9E 0.0 . . . . ?
C7E C6E C10E O1_14 -172.3(16) . . . . ?
C7E N13D C8E C6G -170.9(10) . . . . ?
C7E N13D C8E C9E 0.0 . . . . ?
N13D C8E C9E C10E 0.0 . . . . ?
C8E C9E C10E C6E 0.0 . . . . ?
C8E C9E C10E O1_14 172.2(16) . . . . ?
C9E C10E O1_14 C1_14 -1(4) . . . . ?
C10E C6E C7E C2E 180.0 . . . . ?
C10E C6E C7E N13D 0.0 . . . . ?
C10E O1_14 C1_14 C2_14 -157(2) . . . . ?
N12F C2E C3E C4E 169.6(9) . . . . ?
N12F C2E C7E C6E -171.0(8) . . . . ?
N12F C2E C7E N13D 9.0(8) . . . . ?
O1G C1G C2G C4G 176.1(19) . . . . ?
O1G C1G C2G C3G 61(2) . . . . ?
O1G C1G C2G C120 -65(3) . . . . ?
C123 N15 C1A C2A -19.7(18) . . . . ?
C123 N15 C1A C9A 153.8(11) . . . . ?
O232 C123 C124 C126 -177.4(16) . . . . ?
O232 C123 C124 C125 -62.5(16) . . . . ?
O232 C123 C124 C127 53.5(16) . . . . ?
C58A C57A C56A C55A 0(3) . . . . ?
C58A C57A C56A O1_3 -175.0(16) . . . . ?
O1_1 C1_1 C2_1 C3_1 20(3) . . . . ?
O1_1 C1_1 C2_1 C4_1 -103(3) . . . . ?
O1_2 C1_2 C2_2 C3_2 -175(2) . . . . ?
O1_2 C1_2 C2_2 C4_2 58(3) . . . . ?
O1_3 C1_3 C2_3 C3_3 43(3) . . . . ?
O1_3 C1_3 C2_3 C4_3 160(2) . . . . ?
O1_4 C1_4 C2_4 C3_4 63(2) . . . . ?
O1_4 C1_4 C2_4 C4_4 -170.3(19) . . . . ?
O1_5 C1_5 C2_5 C3_5 70(3) . . . . ?
O1_5 C1_5 C2_5 C4_5 -166(2) . . . . ?
O1_6 C1_6 C2_6 C3_6 64.8(19) . . . . ?
O1_6 C1_6 C2_6 C4_6 -173.6(16) . . . . ?
O1_7 C1_7 C2_7 C3_7 56(2) . . . . ?
O1_7 C1_7 C2_7 C4_7 -66(2) . . . . ?
O1_8 C1_8 C2_8 C3_8 57(2) . . . . ?
O1_8 C1_8 C2_8 C4_8 -179.4(18) . . . . ?
O1_9 C1_9 C2_9 C3_9 -165(2) . . . . ?
O1_9 C1_9 C2_9 C4_9 67(3) . . . . ?
O1_10 C1_10 C2_10 C3_10 -62(3) . . . . ?
O1_10 C1_10 C2_10 C4_10 177(3) . . . . ?
O1_11 C1_11 C2_11 C3_11 71(2) . . . . ?
O1_11 C1_11 C2_11 C4_11 -168.2(19) . . . . ?
O1_12 C1_12 C2_12 C3_12 78(3) . . . . ?
O1_12 C1_12 C2_12 C4_12 -159(2) . . . . ?
O1_13 C1_13 C2_13 C3_13 -179.1(17) . . . . ?
O1_13 C1_13 C2_13 C4_13 57(2) . . . . ?
O1_14 C1_14 C2_14 C3_14 28(4) . . . . ?
O1_14 C1_14 C2_14 C4_14 -99(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.328 0.182 0.234 289.0 67.5 ?
2 0.186 0.269 0.969 9.6 0.3 ?
3 0.216 0.244 0.860 10.9 0.4 ?
4 0.240 0.888 0.125 16.0 0.6 ?
5 0.326 0.913 -0.016 11.8 0.0 ?
6 0.436 0.375 0.060 52.1 5.2 ?
7 0.672 0.818 0.766 289.0 68.4 ?
8 0.498 0.526 0.416 11.2 0.0 ?
9 0.502 0.474 0.584 11.2 -0.0 ?
10 0.564 0.625 0.940 52.1 5.2 ?
11 0.674 0.087 0.016 11.8 0.0 ?
12 0.760 0.112 0.875 16.0 0.9 ?
13 0.784 0.756 0.140 10.9 0.4 ?
14 0.814 0.731 0.031 9.6 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
_chemical_properties_physical    Air-sensitive
