####################################################################### 
# 
# 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_19_sq
_audit_block_doi                 10.5517/ccdc.csd.cc25rh2j
_database_code_depnum_ccdc_archive 'CCDC 2018567'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.202003559 2020
loop_
_audit_author_name
_audit_author_address
'Barbara Wicher'
;Poznan Univeristy of Medical Sciences
Poland
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C144 H147 N19 O22, 4(C H4 O), C H Cl3'
_chemical_formula_sum            'C149 H164 Cl3 N19 O26'
_chemical_formula_weight         2743.33

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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.3650(5)
_cell_length_b                   27.6825(5)
_cell_length_c                   29.8129(6)
_cell_angle_alpha                76.670(2)
_cell_angle_beta                 80.410(2)
_cell_angle_gamma                81.832(2)
_cell_volume                     15244.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32133
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      65.08


_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             5800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.139
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Microfocus rotating Cu anode Rigaku FRX 3kW'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            81340
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.003
_diffrn_reflns_theta_max         54.239
_diffrn_reflns_theta_full        54.239
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             36198
_reflns_number_gt                29564
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear 2.1 b32, Rigaku 2014'
_computing_cell_refinement       'CrystalClear 2.1 b32, Rigaku 2014'
_computing_data_reduction        'CrystalClear 2.1 b32, Rigaku 2014'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         36198
_refine_ls_number_parameters     2968
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.1970
_refine_ls_R_factor_gt           0.1842
_refine_ls_wR_factor_ref         0.5355
_refine_ls_wR_factor_gt          0.5189
_refine_ls_goodness_of_fit_ref   2.499
_refine_ls_restrained_S_all      2.498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1A C 0.6077(4) 0.4707(3) 0.7936(4) 0.086(2) Uani 1 1 d . . . . .
C2A C 0.6431(6) 0.4578(4) 0.7530(5) 0.108(3) Uani 1 1 d . . . . .
H2A H 0.687650 0.438413 0.752979 0.130 Uiso 1 1 calc R U . . .
C3A C 0.6132(6) 0.4734(4) 0.7128(5) 0.110(3) Uani 1 1 d . . . . .
H3A H 0.637533 0.464338 0.685019 0.132 Uiso 1 1 calc R U . . .
C4A C 0.5489(6) 0.5016(4) 0.7116(3) 0.103(3) Uani 1 1 d . . . . .
H4A H 0.529675 0.512737 0.683154 0.123 Uiso 1 1 calc R U . . .
C5A C 0.5107(5) 0.5144(3) 0.7542(3) 0.086(2) Uani 1 1 d . . . . .
C6A C 0.4423(6) 0.5406(3) 0.7562(3) 0.088(3) Uani 1 1 d . . . . .
C7A C 0.4074(5) 0.5506(3) 0.7998(3) 0.083(2) Uani 1 1 d . . . . .
H7A H 0.360650 0.566700 0.802836 0.099 Uiso 1 1 calc R U . . .
C8A C 0.4447(4) 0.5358(3) 0.8373(3) 0.0686(18) Uani 1 1 d . . . . .
C9A C 0.5410(4) 0.4996(3) 0.7957(3) 0.079(2) Uani 1 1 d . . . . .
C10A C 0.4571(4) 0.5593(2) 0.9550(3) 0.0627(17) Uani 1 1 d . . . . .
C11A C 0.3966(4) 0.5626(2) 0.9863(3) 0.0665(18) Uani 1 1 d . . . . .
H11A H 0.351941 0.562826 0.977056 0.080 Uiso 1 1 calc R U . . .
C12A C 0.4015(4) 0.5658(2) 1.0320(3) 0.0664(18) Uani 1 1 d . . . . .
H12A H 0.360009 0.567393 1.053903 0.080 Uiso 1 1 calc R U . . .
C13A C 0.4648(4) 0.5664(2) 1.0448(2) 0.0654(17) Uani 1 1 d . . . . .
H13A H 0.466736 0.568050 1.076026 0.078 Uiso 1 1 calc R U . . .
C14A C 0.5274(4) 0.5649(2) 1.0143(3) 0.0667(18) Uani 1 1 d . . . . .
C15A C 0.5966(4) 0.5648(2) 1.0247(3) 0.0648(18) Uani 1 1 d . . . . .
C16A C 0.6550(4) 0.5627(3) 0.9902(2) 0.0670(17) Uani 1 1 d . . . . .
H16A H 0.701566 0.561738 0.996832 0.080 Uiso 1 1 calc R U . . .
C17A C 0.6417(4) 0.5622(2) 0.9452(3) 0.0665(18) Uani 1 1 d . . . . .
C18A C 0.5227(4) 0.5622(2) 0.9683(2) 0.0604(17) Uani 1 1 d . . . . .
C19A C 0.7146(4) 0.5810(2) 0.8195(3) 0.0703(19) Uani 1 1 d . . . . .
C20A C 0.7838(4) 0.5638(2) 0.8097(3) 0.076(2) Uani 1 1 d . . . . .
H20A H 0.813144 0.553469 0.833474 0.091 Uiso 1 1 calc R U . . .
C21A C 0.8113(5) 0.5619(3) 0.7616(3) 0.091(3) Uani 1 1 d . . . . .
H21A H 0.859426 0.550048 0.754117 0.110 Uiso 1 1 calc R U . . .
C22A C 0.7707(5) 0.5763(3) 0.7276(3) 0.082(2) Uani 1 1 d . . . . .
H22A H 0.790182 0.574064 0.696646 0.098 Uiso 1 1 calc R U . . .
C23A C 0.7004(4) 0.5946(2) 0.7373(3) 0.072(2) Uani 1 1 d . . . . .
C24A C 0.6536(5) 0.6112(3) 0.7035(3) 0.078(2) Uani 1 1 d . . . . .
C25A C 0.5871(5) 0.6285(3) 0.7151(3) 0.075(2) Uani 1 1 d . . . . .
H25A H 0.555920 0.638923 0.692406 0.090 Uiso 1 1 calc R U . . .
C26A C 0.5634(4) 0.6310(2) 0.7625(3) 0.0697(19) Uani 1 1 d . . . . .
C27A C 0.6713(4) 0.5974(2) 0.7843(2) 0.0650(18) Uani 1 1 d . . . . .
C28A C 0.4099(4) 0.6766(2) 0.8421(3) 0.074(2) Uani 1 1 d . . . . .
C29A C 0.3463(5) 0.6843(3) 0.8267(3) 0.085(2) Uani 1 1 d . . . . .
H29A H 0.343708 0.682022 0.795764 0.102 Uiso 1 1 calc R U . . .
C30A C 0.2853(5) 0.6954(4) 0.8554(5) 0.114(3) Uani 1 1 d . . . . .
H30A H 0.241129 0.700200 0.844258 0.137 Uiso 1 1 calc R U . . .
C31A C 0.2887(5) 0.6995(3) 0.9011(4) 0.102(3) Uani 1 1 d . . . . .
H31A H 0.246454 0.706009 0.921140 0.123 Uiso 1 1 calc R U . . .
C32A C 0.3512(5) 0.6943(3) 0.9168(3) 0.085(2) Uani 1 1 d . . . . .
C33A C 0.3591(6) 0.6980(3) 0.9640(3) 0.095(3) Uani 1 1 d . . . . .
C34A C 0.4226(5) 0.6944(3) 0.9762(3) 0.079(2) Uani 1 1 d . . . . .
H34A H 0.427867 0.696103 1.006856 0.094 Uiso 1 1 calc R U . . .
C35A C 0.4831(4) 0.6877(2) 0.9426(3) 0.073(2) Uani 1 1 d . . . . .
C36A C 0.4144(4) 0.6851(2) 0.8882(3) 0.0689(19) Uani 1 1 d . . . . .
C37A C 0.6783(4) 0.6860(2) 0.9184(2) 0.0650(18) Uani 1 1 d . . . . .
C38A C 0.7144(5) 0.6754(2) 0.9574(3) 0.079(2) Uani 1 1 d . . . . .
H38A H 0.688872 0.673890 0.987697 0.095 Uiso 1 1 calc R U . . .
C39A C 0.7879(5) 0.6670(3) 0.9514(3) 0.083(2) Uani 1 1 d . . . . .
H39A H 0.811308 0.659909 0.978163 0.100 Uiso 1 1 calc R U . . .
C40A C 0.8281(5) 0.6686(3) 0.9081(3) 0.086(2) Uani 1 1 d . . . . .
H40A H 0.877863 0.661354 0.905232 0.104 Uiso 1 1 calc R U . . .
C41A C 0.7932(4) 0.6812(2) 0.8687(3) 0.073(2) Uani 1 1 d . . . . .
C42A C 0.8292(4) 0.6838(2) 0.8223(3) 0.0687(19) Uani 1 1 d . . . . .
C43A C 0.7910(4) 0.6972(2) 0.7866(2) 0.0641(17) Uani 1 1 d . . . . .
H43A H 0.814356 0.699819 0.755657 0.077 Uiso 1 1 calc R U . . .
C44A C 0.7172(4) 0.7074(2) 0.7944(2) 0.0594(16) Uani 1 1 d . . . . .
C45A C 0.7182(4) 0.6906(2) 0.8739(2) 0.0665(19) Uani 1 1 d . . . . .
C46A C 0.6771(4) 0.7253(2) 0.7546(2) 0.0652(18) Uani 1 1 d . . . . .
H46A H 0.701421 0.724735 0.724295 0.078 Uiso 1 1 calc R U . . .
C47A C 0.6096(4) 0.7419(2) 0.7586(2) 0.0607(17) Uani 1 1 d . . . . .
H47A H 0.586593 0.742965 0.789179 0.073 Uiso 1 1 calc R U . . .
C48A C 0.5664(4) 0.7589(2) 0.7209(3) 0.0684(19) Uani 1 1 d . . . . .
C49A C 0.5901(4) 0.7535(2) 0.6756(3) 0.0726(19) Uani 1 1 d . . . . .
H49A H 0.637015 0.739356 0.667676 0.087 Uiso 1 1 calc R U . . .
C50A C 0.5452(5) 0.7686(3) 0.6414(3) 0.085(2) Uani 1 1 d . . . . .
H50A H 0.563847 0.767542 0.610004 0.102 Uiso 1 1 calc R U . . .
C51A C 0.4758(5) 0.7849(3) 0.6515(3) 0.089(2) Uani 1 1 d . . . . .
H51A H 0.445893 0.792110 0.628072 0.107 Uiso 1 1 calc R U . . .
C52A C 0.4487(5) 0.7910(3) 0.6969(3) 0.081(2) Uani 1 1 d . . . . .
C53A C 0.3772(5) 0.8089(3) 0.7107(3) 0.091(3) Uani 1 1 d . . . . .
C54A C 0.3552(5) 0.8151(3) 0.7554(3) 0.097(3) Uani 1 1 d . . . . .
H54A H 0.307519 0.825952 0.765425 0.116 Uiso 1 1 calc R U . . .
C55A C 0.4054(4) 0.8051(3) 0.7853(3) 0.078(2) Uani 1 1 d . . . . .
C56A C 0.4944(4) 0.7783(2) 0.7319(2) 0.0681(18) Uani 1 1 d . . . . .
C57A C 0.4445(5) 0.8181(2) 0.9009(3) 0.075(2) Uani 1 1 d . . . . .
C58A C 0.3870(5) 0.8224(3) 0.9341(3) 0.089(2) Uani 1 1 d . . . . .
H58A H 0.340509 0.825094 0.926837 0.106 Uiso 1 1 calc R U . . .
C59A C 0.3988(7) 0.8227(3) 0.9788(4) 0.108(3) Uani 1 1 d . . . . .
H59A H 0.359398 0.825525 1.002076 0.129 Uiso 1 1 calc R U . . .
C60A C 0.4663(6) 0.8191(3) 0.9906(3) 0.093(3) Uani 1 1 d . . . . .
H60A H 0.472355 0.819072 1.021604 0.112 Uiso 1 1 calc R U . . .
C61A C 0.5237(6) 0.8157(2) 0.9575(3) 0.087(3) Uani 1 1 d . . . . .
C62A C 0.5942(6) 0.8124(3) 0.9656(4) 0.100(3) Uani 1 1 d . . . . .
C63A C 0.6484(5) 0.8107(3) 0.9297(3) 0.079(2) Uani 1 1 d . . . . .
H63A H 0.695880 0.807330 0.935218 0.095 Uiso 1 1 calc R U . . .
C64A C 0.6336(5) 0.8137(2) 0.8864(3) 0.080(2) Uani 1 1 d . . . . .
C65A C 0.5127(5) 0.8161(2) 0.9108(3) 0.078(2) Uani 1 1 d . . . . .
C66A C 0.7088(5) 0.8367(2) 0.7599(3) 0.076(2) Uani 1 1 d . . . . .
C67A C 0.7796(4) 0.8217(2) 0.7503(3) 0.076(2) Uani 1 1 d . . . . .
H67A H 0.806915 0.810314 0.775190 0.091 Uiso 1 1 calc R U . . .
C68A C 0.8117(5) 0.8229(3) 0.7050(3) 0.079(2) Uani 1 1 d . . . . .
H68A H 0.860673 0.812631 0.699289 0.095 Uiso 1 1 calc R U . . .
C69A C 0.7740(5) 0.8386(3) 0.6683(3) 0.082(2) Uani 1 1 d . . . . .
H69A H 0.796625 0.839072 0.637383 0.098 Uiso 1 1 calc R U . . .
C70A C 0.7020(5) 0.8538(2) 0.6767(3) 0.079(2) Uani 1 1 d . . . . .
C71A C 0.6582(5) 0.8709(3) 0.6404(3) 0.078(2) Uani 1 1 d . . . . .
C72A C 0.5901(5) 0.8883(2) 0.6506(3) 0.089(2) Uani 1 1 d . . . . .
H72A H 0.561101 0.899838 0.626648 0.107 Uiso 1 1 calc R U . . .
C73A C 0.5624(5) 0.8893(2) 0.6975(3) 0.083(2) Uani 1 1 d . . . . .
C74A C 0.6688(4) 0.8559(2) 0.7220(3) 0.072(2) Uani 1 1 d . . . . .
C75A C 0.4071(6) 0.9345(3) 0.7764(4) 0.108(3) Uani 1 1 d . . . . .
C76A C 0.3449(6) 0.9437(4) 0.7584(4) 0.124(4) Uani 1 1 d . . . . .
H76A H 0.342685 0.938193 0.728375 0.149 Uiso 1 1 calc R U . . .
C77A C 0.2861(8) 0.9610(6) 0.7848(6) 0.167(7) Uani 1 1 d . . . . .
H77A H 0.244674 0.971926 0.770431 0.201 Uiso 1 1 calc R U . . .
C78A C 0.2828(8) 0.9635(5) 0.8278(7) 0.183(8) Uani 1 1 d . . . . .
H78A H 0.238415 0.970363 0.845583 0.219 Uiso 1 1 calc R U . . .
C79A C 0.3467(8) 0.9558(4) 0.8491(5) 0.137(5) Uani 1 1 d . . . . .
C80A C 0.3488(8) 0.9604(5) 0.8918(5) 0.158(6) Uani 1 1 d D . . . .
C81A C 0.4173(10) 0.9543(4) 0.9101(4) 0.146(6) Uani 1 1 d . . . . .
H81A H 0.420945 0.956955 0.940844 0.176 Uiso 1 1 calc R U . . .
C82A C 0.4780(7) 0.9438(3) 0.8766(4) 0.112(4) Uani 1 1 d . . . . .
C83A C 0.4101(7) 0.9417(3) 0.8213(4) 0.113(4) Uani 1 1 d . . . . .
C84A C 0.6726(8) 0.9368(3) 0.8528(4) 0.109(4) Uani 1 1 d . . . . .
C85A C 0.7137(10) 0.9232(3) 0.8906(4) 0.129(5) Uani 1 1 d . . . . .
H85A H 0.690643 0.920169 0.921661 0.154 Uiso 1 1 calc R U . . .
C86A C 0.7865(9) 0.9144(3) 0.8824(4) 0.116(4) Uani 1 1 d . . . . .
H86A H 0.812196 0.905158 0.908110 0.139 Uiso 1 1 calc R U . . .
C87A C 0.8219(8) 0.9186(3) 0.8389(5) 0.122(4) Uani 1 1 d . . . . .
H87A H 0.871703 0.911566 0.834533 0.146 Uiso 1 1 calc R U . . .
C88A C 0.7864(7) 0.9331(3) 0.8005(4) 0.104(3) Uani 1 1 d . . . . .
C89A C 0.8205(7) 0.9384(3) 0.7529(4) 0.100(3) Uani 1 1 d . . . . .
C90A C 0.7799(6) 0.9566(2) 0.7175(3) 0.091(3) Uani 1 1 d . . . . .
H90A H 0.801236 0.962205 0.685896 0.109 Uiso 1 1 calc R U . . .
C91A C 0.7075(6) 0.9665(3) 0.7286(3) 0.089(3) Uani 1 1 d . . . . .
C92A C 0.7128(7) 0.9436(3) 0.8077(3) 0.095(3) Uani 1 1 d . . . . .
C93A C 0.6667(6) 0.9876(3) 0.6886(4) 0.099(3) Uani 1 1 d . . . . .
C94A C 0.5558(6) 1.0235(3) 0.6678(4) 0.119(4) Uani 1 1 d . . . . .
H94A H 0.507285 1.031320 0.681913 0.178 Uiso 1 1 calc R U . . .
H94B H 0.574769 1.054327 0.650012 0.178 Uiso 1 1 calc R U . . .
H94C H 0.556566 1.000651 0.647002 0.178 Uiso 1 1 calc R U . . .
N1A N 0.6420(4) 0.4537(3) 0.8357(3) 0.099(2) Uani 1 1 d . . . . .
N2A N 0.5092(3) 0.5122(2) 0.8365(2) 0.0768(17) Uani 1 1 d . . . . .
N3A N 0.5792(3) 0.56231(18) 0.93392(19) 0.0589(13) Uani 1 1 d . . . . .
N4A N 0.6029(3) 0.61508(18) 0.7958(2) 0.0666(15) Uani 1 1 d . . . . .
N5A N 0.4803(3) 0.68251(18) 0.90040(19) 0.0642(15) Uani 1 1 d . . . . .
N6A N 0.6810(3) 0.70386(17) 0.83681(19) 0.0626(14) Uani 1 1 d . . . . .
N7A N 0.4722(3) 0.7872(2) 0.7754(2) 0.0735(16) Uani 1 1 d . . . . .
N8A N 0.5679(4) 0.81682(18) 0.8756(2) 0.0724(16) Uani 1 1 d . . . . .
N9A N 0.5999(4) 0.87305(19) 0.7321(2) 0.0774(18) Uani 1 1 d . . . . .
N10A N 0.4754(5) 0.9365(2) 0.8360(3) 0.100(3) Uani 1 1 d . . . . .
N11A N 0.6734(5) 0.9600(2) 0.7711(3) 0.098(2) Uani 1 1 d . . . . .
O1A O 0.6530(4) 0.4865(2) 0.8555(3) 0.111(2) Uani 1 1 d . . . . .
O2A O 0.6595(5) 0.4113(3) 0.8485(4) 0.150(3) Uani 1 1 d . . . . .
O3A O 0.6907(4) 0.9906(2) 0.6489(2) 0.109(2) Uani 1 1 d . . . . .
O4A O 0.5974(4) 1.0007(2) 0.7031(2) 0.109(2) Uani 1 1 d . . . . .
C1B C 0.4121(4) 0.5491(3) 0.8838(3) 0.0690(18) Uani 1 1 d . . . . .
C2B C 0.7018(4) 0.5645(2) 0.9066(3) 0.0697(19) Uani 1 1 d . . . . .
C3B C 0.4881(4) 0.6524(2) 0.7746(3) 0.0704(19) Uani 1 1 d . . . . .
C4B C 0.5533(4) 0.6867(2) 0.9567(3) 0.075(2) Uani 1 1 d . . . . .
C5B C 0.3838(5) 0.8153(3) 0.8342(3) 0.084(2) Uani 1 1 d . . . . .
C6B C 0.6919(5) 0.8171(2) 0.8462(3) 0.075(2) Uani 1 1 d . . . . .
C7B C 0.4870(6) 0.9089(3) 0.7089(4) 0.094(3) Uani 1 1 d . . . . .
C8B C 0.5493(8) 0.9404(3) 0.8945(6) 0.131(5) Uani 1 1 d . . . . .
N1B N 0.4612(3) 0.5513(2) 0.9096(2) 0.0664(14) Uani 1 1 d . . . . .
H1B H 0.504619 0.546906 0.895578 0.080 Uiso 1 1 calc R U . . .
N2B N 0.6789(3) 0.58123(19) 0.8642(2) 0.0648(14) Uani 1 1 d . . . . .
H2B H 0.634633 0.594264 0.865280 0.078 Uiso 1 1 calc R U . . .
N3B N 0.4772(3) 0.66197(19) 0.8175(2) 0.0680(15) Uani 1 1 d . . . . .
H3B H 0.514337 0.659046 0.831742 0.082 Uiso 1 1 calc R U . . .
N4B N 0.6069(3) 0.69097(18) 0.92052(19) 0.0651(15) Uani 1 1 d . . . . .
H4B H 0.592458 0.698447 0.893036 0.078 Uiso 1 1 calc R U . . .
N5B N 0.4400(4) 0.8136(2) 0.8560(2) 0.0786(18) Uani 1 1 d . . . . .
H5B H 0.480964 0.808949 0.838794 0.094 Uiso 1 1 calc R U . . .
N6B N 0.6695(3) 0.83368(18) 0.8040(2) 0.0724(16) Uani 1 1 d . . . . .
H6B H 0.624250 0.843840 0.804478 0.087 Uiso 1 1 calc R U . . .
N7B N 0.4731(4) 0.9181(2) 0.7520(3) 0.096(2) Uani 1 1 d . . . . .
H7B H 0.509461 0.913471 0.767222 0.115 Uiso 1 1 calc R U . . .
N8B N 0.6013(6) 0.9434(2) 0.8550(3) 0.111(3) Uani 1 1 d . . . . .
H8B H 0.585299 0.950469 0.828060 0.134 Uiso 1 1 calc R U . . .
O1B O 0.3480(3) 0.5565(2) 0.89508(19) 0.0843(14) Uani 1 1 d . . . . .
O2B O 0.7633(3) 0.55182(19) 0.9128(2) 0.0844(15) Uani 1 1 d . . . . .
O3B O 0.4462(3) 0.66151(19) 0.7466(2) 0.0846(14) Uani 1 1 d . . . . .
O4B O 0.5633(3) 0.68499(18) 0.99761(17) 0.0802(14) Uani 1 1 d . . . . .
O5B O 0.3229(3) 0.8242(2) 0.8502(2) 0.1008(19) Uani 1 1 d . . . . .
O6B O 0.7537(4) 0.80559(19) 0.8527(2) 0.0873(15) Uani 1 1 d . . . . .
O7B O 0.4456(4) 0.9197(2) 0.6815(3) 0.109(2) Uani 1 1 d . . . . .
O8B O 0.5583(6) 0.9374(3) 0.9337(3) 0.135(3) Uani 1 1 d . . . . .
C1D C 0.9107(2) 0.5033(2) 0.29254(16) 0.1112(10) Uani 1 1 d G . . . .
C2D C 0.8959(3) 0.4962(2) 0.25062(16) 0.1112(10) Uani 1 1 d G . . . .
H2D H 0.931203 0.480416 0.230928 0.133 Uiso 1 1 calc R U . . .
C3D C 0.8294(3) 0.5121(2) 0.23752(15) 0.1112(10) Uani 1 1 d G . . . .
H3D H 0.819258 0.507246 0.208874 0.133 Uiso 1 1 calc R U . . .
C4D C 0.7777(2) 0.5352(2) 0.26634(16) 0.1112(10) Uani 1 1 d G . . . .
H4D H 0.732256 0.546069 0.257384 0.133 Uiso 1 1 calc R U . . .
C5D C 0.79252(19) 0.54230(16) 0.30826(13) 0.1112(10) Uani 1 1 d G . . . .
C9D C 0.85902(18) 0.52636(16) 0.32136(12) 0.1112(10) Uani 1 1 d G . . . .
N2D N 0.8738(2) 0.5335(2) 0.36327(15) 0.1112(10) Uani 1 1 d G . . . .
C8D C 0.8222(3) 0.5565(2) 0.39209(15) 0.1112(10) Uani 1 1 d G . . . .
C7D C 0.7557(3) 0.5725(3) 0.37899(16) 0.1112(10) Uani 1 1 d G . . . .
H7D H 0.720336 0.588247 0.398686 0.133 Uiso 1 1 calc R U . . .
C6D C 0.7408(2) 0.5654(2) 0.33707(17) 0.1112(10) Uani 1 1 d G . . . .
C10D C 0.9485(4) 0.56288(19) 0.4714(2) 0.0576(16) Uani 1 1 d . . . . .
C11D C 0.9187(4) 0.5659(2) 0.5155(3) 0.0662(18) Uani 1 1 d . . . . .
H11D H 0.868883 0.569442 0.523363 0.079 Uiso 1 1 calc R U . . .
C12D C 0.9624(4) 0.5638(2) 0.5491(2) 0.0640(17) Uani 1 1 d . . . . .
H12D H 0.941656 0.564830 0.580104 0.077 Uiso 1 1 calc R U . . .
C13D C 1.0337(5) 0.5603(2) 0.5385(2) 0.071(2) Uani 1 1 d . . . . .
H13D H 1.061959 0.559411 0.561897 0.085 Uiso 1 1 calc R U . . .
C14D C 1.0657(4) 0.5581(2) 0.4931(3) 0.0641(18) Uani 1 1 d . . . . .
C15D C 1.1403(4) 0.5535(2) 0.4789(3) 0.0687(19) Uani 1 1 d . . . . .
C16D C 1.1670(4) 0.5489(2) 0.4344(2) 0.0641(17) Uani 1 1 d . . . . .
H16D H 1.216313 0.542968 0.425195 0.077 Uiso 1 1 calc R U . . .
C17D C 1.1187(4) 0.5534(2) 0.4025(3) 0.0693(19) Uani 1 1 d D . . . .
C18D C 1.0238(4) 0.5601(2) 0.4580(2) 0.0600(17) Uani 1 1 d . . . . .
C19D C 1.1048(4) 0.5777(2) 0.2765(2) 0.0636(17) Uani 1 1 d . . . . .
C20D C 1.1617(4) 0.5605(2) 0.2469(3) 0.074(2) Uani 1 1 d . . . . .
H20D H 1.202880 0.543734 0.259380 0.088 Uiso 1 1 calc R U . . .
C21D C 1.1592(5) 0.5673(3) 0.1994(3) 0.085(2) Uani 1 1 d . . . . .
H21D H 1.199524 0.555951 0.180045 0.102 Uiso 1 1 calc R U . . .
C22D C 1.1018(5) 0.5893(3) 0.1800(3) 0.081(2) Uani 1 1 d . . . . .
H22D H 1.101634 0.592613 0.147562 0.097 Uiso 1 1 calc R U . . .
C23D C 1.0412(5) 0.6078(3) 0.2078(3) 0.080(2) Uani 1 1 d . . . . .
C24D C 0.9793(5) 0.6286(3) 0.1909(3) 0.094(3) Uani 1 1 d . . . . .
C25D C 0.9234(6) 0.6456(4) 0.2211(3) 0.107(3) Uani 1 1 d . . . . .
H25D H 0.880131 0.660450 0.210376 0.128 Uiso 1 1 calc R U . . .
C26D C 0.9324(5) 0.6405(3) 0.2677(3) 0.080(2) Uani 1 1 d . . . . .
C27D C 1.0432(4) 0.6029(3) 0.2568(2) 0.0709(19) Uani 1 1 d . . . . .
C28D C 0.8530(4) 0.6841(3) 0.3783(2) 0.0686(18) Uani 1 1 d . . . . .
C29D C 0.7817(4) 0.6915(3) 0.3846(3) 0.082(2) Uani 1 1 d . . . . .
H29D H 0.756444 0.690869 0.360077 0.099 Uiso 1 1 calc R U . . .
C30D C 0.7450(4) 0.7001(3) 0.4272(3) 0.080(2) Uani 1 1 d . . . . .
H30D H 0.695025 0.706314 0.430978 0.096 Uiso 1 1 calc R U . . .
C31D C 0.7800(4) 0.6995(3) 0.4628(3) 0.072(2) Uani 1 1 d . . . . .
H31D H 0.754323 0.703453 0.491996 0.086 Uiso 1 1 calc R U . . .
C32D C 0.8540(4) 0.6933(2) 0.4572(2) 0.0656(18) Uani 1 1 d . . . . .
C33D C 0.8937(4) 0.6925(2) 0.4928(2) 0.0670(19) Uani 1 1 d . . . . .
C34D C 0.9645(4) 0.6893(2) 0.4847(2) 0.0626(17) Uani 1 1 d . . . . .
H34D H 0.991473 0.690539 0.508197 0.075 Uiso 1 1 calc R U . . .
C35D C 0.9973(4) 0.6841(2) 0.4395(2) 0.0639(18) Uani 1 1 d . . . . .
C36D C 0.8922(4) 0.6864(2) 0.4145(2) 0.0632(18) Uani 1 1 d . . . . .
C37D C 1.1758(4) 0.6727(2) 0.3680(2) 0.0624(17) Uani 1 1 d . . . . .
C38D C 1.2302(4) 0.6594(3) 0.3924(3) 0.0716(19) Uani 1 1 d . . . . .
H38D H 1.221709 0.655977 0.425204 0.086 Uiso 1 1 calc R U . . .
C39D C 1.2993(5) 0.6503(3) 0.3706(3) 0.083(2) Uani 1 1 d . . . . .
H39D H 1.336722 0.640186 0.388854 0.100 Uiso 1 1 calc R U . . .
C40D C 1.3132(4) 0.6560(3) 0.3228(3) 0.080(2) Uani 1 1 d . . . . .
H40D H 1.359991 0.649212 0.308352 0.096 Uiso 1 1 calc R U . . .
C41D C 1.2596(4) 0.6715(2) 0.2963(3) 0.072(2) Uani 1 1 d . . . . .
C42D C 1.2709(4) 0.6798(2) 0.2463(3) 0.0690(19) Uani 1 1 d . . . . .
C43D C 1.2132(4) 0.6954(2) 0.2232(3) 0.0704(19) Uani 1 1 d . . . . .
H43D H 1.219125 0.700749 0.190203 0.084 Uiso 1 1 calc R U . . .
C44D C 1.1460(4) 0.7037(2) 0.2475(2) 0.0659(18) Uani 1 1 d . . . . .
C45D C 1.1886(4) 0.6799(2) 0.3176(3) 0.0669(18) Uani 1 1 d . . . . .
C46D C 1.0879(4) 0.7239(3) 0.2206(3) 0.080(2) Uani 1 1 d . . . . .
H46D H 1.096058 0.724609 0.188119 0.096 Uiso 1 1 calc R U . . .
C47D C 1.0240(4) 0.7415(3) 0.2386(3) 0.078(2) Uani 1 1 d . . . . .
H47D H 1.015470 0.738899 0.271371 0.093 Uiso 1 1 calc R U . . .
C48D C 0.9654(5) 0.7648(3) 0.2118(3) 0.094(3) Uani 1 1 d . . . . .
C49D C 0.9678(5) 0.7638(4) 0.1649(3) 0.101(3) Uani 1 1 d . . . . .
H49D H 1.009120 0.749306 0.148733 0.122 Uiso 1 1 calc R U . . .
C50D C 0.9107(6) 0.7837(5) 0.1421(4) 0.124(4) Uani 1 1 d . . . . .
H50D H 0.913424 0.781740 0.110402 0.148 Uiso 1 1 calc R U . . .
C51D C 0.8526(6) 0.8052(6) 0.1621(4) 0.133(4) Uani 1 1 d . . . . .
H51D H 0.815727 0.820311 0.144394 0.159 Uiso 1 1 calc R U . . .
C52D C 0.8447(5) 0.8061(4) 0.2107(3) 0.111(3) Uani 1 1 d . . . . .
C53D C 0.7848(6) 0.8284(4) 0.2337(4) 0.113(3) Uani 1 1 d . . . . .
C54D C 0.7810(5) 0.8283(4) 0.2802(4) 0.114(3) Uani 1 1 d . . . . .
H54D H 0.739075 0.840456 0.297521 0.137 Uiso 1 1 calc R U . . .
C55D C 0.8419(5) 0.8095(3) 0.3007(3) 0.096(3) Uani 1 1 d . . . . .
C56D C 0.9030(5) 0.7856(3) 0.2347(3) 0.089(2) Uani 1 1 d . . . . .
C57D C 0.9347(6) 0.8126(2) 0.4011(3) 0.083(2) Uani 1 1 d . . . . .
C58D C 0.8935(6) 0.8178(3) 0.4424(3) 0.095(3) Uani 1 1 d . . . . .
H58D H 0.843636 0.822228 0.444113 0.114 Uiso 1 1 calc R U . . .
C59D C 0.9238(8) 0.8168(3) 0.4811(3) 0.098(3) Uani 1 1 d . . . . .
H59D H 0.894921 0.820670 0.509392 0.117 Uiso 1 1 calc R U . . .
C60D C 0.9948(7) 0.8102(3) 0.4790(3) 0.095(3) Uani 1 1 d . . . . .
H60D H 1.015905 0.808584 0.505941 0.114 Uiso 1 1 calc R U . . .
C61D C 1.0365(6) 0.8059(2) 0.4372(3) 0.085(2) Uani 1 1 d . . . . .
C62D C 1.1100(7) 0.7989(3) 0.4323(3) 0.097(3) Uani 1 1 d D . . . .
C63D C 1.1535(5) 0.7971(3) 0.3895(3) 0.084(2) Uani 1 1 d . . . . .
H63D H 1.203427 0.791479 0.386280 0.101 Uiso 1 1 calc R U . . .
C64D C 1.1141(6) 0.8046(2) 0.3515(3) 0.081(2) Uani 1 1 d D . . . .
C65D C 1.0071(5) 0.8089(2) 0.3974(3) 0.077(2) Uani 1 1 d . . . . .
C66D C 1.1341(5) 0.8347(3) 0.2216(3) 0.081(2) Uani 1 1 d . . . . .
C67D C 1.1979(5) 0.8205(3) 0.1982(3) 0.085(2) Uani 1 1 d . . . . .
H67D H 1.235901 0.806353 0.215266 0.102 Uiso 1 1 calc R U . . .
C68D C 1.2085(6) 0.8262(3) 0.1495(4) 0.103(3) Uani 1 1 d . . . . .
H68D H 1.253744 0.816555 0.134204 0.124 Uiso 1 1 calc R U . . .
C69D C 1.1547(6) 0.8456(3) 0.1236(3) 0.105(3) Uani 1 1 d . . . . .
H69D H 1.161539 0.847566 0.090910 0.126 Uiso 1 1 calc R U . . .
C70D C 1.0881(6) 0.8628(3) 0.1467(3) 0.098(3) Uani 1 1 d . . . . .
C71D C 1.0287(6) 0.8824(4) 0.1225(4) 0.115(3) Uani 1 1 d . . . . .
C72D C 0.9722(7) 0.9004(4) 0.1478(4) 0.119(3) Uani 1 1 d . . . . .
H72D H 0.932929 0.915730 0.132533 0.143 Uiso 1 1 calc R U . . .
C73D C 0.9669(5) 0.8981(3) 0.1952(3) 0.102(3) Uani 1 1 d D . . . .
C74D C 1.0785(5) 0.8573(3) 0.1958(3) 0.092(3) Uani 1 1 d . . . . .
C75D C 0.8644(7) 0.9373(3) 0.3012(4) 0.118(4) Uani 1 1 d . . . . .
C76D C 0.7907(6) 0.9473(4) 0.3013(4) 0.119(4) Uani 1 1 d . . . . .
H76D H 0.770014 0.947235 0.274554 0.142 Uiso 1 1 calc R U . . .
C77D C 0.7485(9) 0.9575(4) 0.3426(6) 0.145(5) Uani 1 1 d . . . . .
H77D H 0.699055 0.965315 0.342910 0.174 Uiso 1 1 calc R U . . .
C78D C 0.7769(9) 0.9564(4) 0.3815(6) 0.150(6) Uani 1 1 d . . . . .
H78D H 0.746810 0.961421 0.409004 0.180 Uiso 1 1 calc R U . . .
C79D C 0.8484(9) 0.9480(4) 0.3817(5) 0.137(5) Uani 1 1 d . . . . .
C80D C 0.8839(11) 0.9480(3) 0.4197(4) 0.132(5) Uani 1 1 d . . . . .
C81D C 0.9555(8) 0.9409(3) 0.4164(4) 0.111(3) Uani 1 1 d . . . . .
H81D H 0.977644 0.940814 0.442565 0.133 Uiso 1 1 calc R U . . .
C82D C 0.9953(8) 0.9341(3) 0.3758(4) 0.106(3) Uani 1 1 d . . . . .
C83D C 0.8939(8) 0.9392(3) 0.3411(4) 0.112(4) Uani 1 1 d . . . . .
C84D C 1.1736(7) 0.9247(3) 0.3060(4) 0.103(3) Uani 1 1 d . . . . .
C85D C 1.2292(8) 0.9088(3) 0.3305(4) 0.107(3) Uani 1 1 d . . . . .
H85D H 1.220578 0.902983 0.363486 0.128 Uiso 1 1 calc R U . . .
C86D C 1.2992(7) 0.9006(3) 0.3085(4) 0.103(3) Uani 1 1 d . . . . .
H86D H 1.336948 0.889131 0.326353 0.124 Uiso 1 1 calc R U . . .
C87D C 1.3109(7) 0.9095(3) 0.2621(4) 0.107(3) Uani 1 1 d . . . . .
H87D H 1.357701 0.903693 0.247151 0.129 Uiso 1 1 calc R U . . .
C88D C 1.2573(7) 0.9270(2) 0.2345(3) 0.096(3) Uani 1 1 d . . . . .
C89D C 1.2667(8) 0.9366(3) 0.1841(3) 0.109(4) Uani 1 1 d . . . . .
C90D C 1.2111(8) 0.9552(3) 0.1617(4) 0.115(4) Uani 1 1 d . . . . .
H90D H 1.216226 0.961242 0.128681 0.138 Uiso 1 1 calc R U . . .
C91D C 1.1449(6) 0.9657(3) 0.1875(3) 0.094(3) Uani 1 1 d D . . . .
C93D C 1.1879(8) 0.9366(3) 0.2551(3) 0.104(3) Uani 1 1 d . . . . .
C94D C 1.0861(8) 0.9889(3) 0.1609(5) 0.127(4) Uani 1 1 d D . . . .
C95D C 0.9704(11) 1.0293(5) 0.1642(6) 0.187(7) Uani 1 1 d . . . . .
H95A H 0.929840 1.037025 0.186806 0.280 Uiso 1 1 calc R U . . .
H95B H 0.985982 1.060413 0.144454 0.280 Uiso 1 1 calc R U . . .
H95C H 0.956800 1.009073 0.144710 0.280 Uiso 1 1 calc R U . . .
N1D N 0.9747(4) 0.4778(3) 0.3097(3) 0.0856(19) Uani 1 1 d . . . . .
N3D N 1.0504(3) 0.55902(18) 0.4133(2) 0.0618(14) Uani 1 1 d . . . . .
N4D N 0.9895(3) 0.6209(2) 0.28527(19) 0.0664(14) Uani 1 1 d . . . . .
N5D N 0.9637(3) 0.68215(18) 0.40504(19) 0.0604(14) Uani 1 1 d . . . . .
N6D N 1.1323(3) 0.69527(18) 0.2940(2) 0.0671(15) Uani 1 1 d . . . . .
N7D N 0.9007(4) 0.7887(3) 0.2800(2) 0.092(2) Uani 1 1 d . . . . .
N8D N 1.0462(4) 0.8087(2) 0.3540(2) 0.0798(18) Uani 1 1 d . . . . .
N9D N 1.0172(4) 0.8757(2) 0.2196(2) 0.097(2) Uani 1 1 d . . . . .
N10D N 0.9641(6) 0.9317(2) 0.3381(3) 0.108(3) Uani 1 1 d . . . . .
N11D N 1.1304(5) 0.9546(2) 0.2320(3) 0.109(3) Uani 1 1 d . . . . .
O1D O 1.0286(4) 0.4836(3) 0.2809(3) 0.120(2) Uani 1 1 d . . . . .
O2D O 0.9694(4) 0.4506(2) 0.3482(2) 0.1049(19) Uani 1 1 d . . . . .
O3D O 1.0923(6) 0.9971(3) 0.1184(3) 0.146(3) Uani 1 1 d . . . . .
O4D O 1.0272(5) 1.0017(3) 0.1885(3) 0.142(3) Uani 1 1 d . . . . .
C1E C 0.8418(4) 0.5643(2) 0.4348(3) 0.0681(18) Uani 1 1 d . . . . .
C2E C 1.1474(4) 0.5544(2) 0.3523(2) 0.0656(18) Uani 1 1 d D . . . .
C3E C 0.8730(4) 0.6626(3) 0.2997(3) 0.081(2) Uani 1 1 d . . . . .
C4E C 1.0761(4) 0.6805(2) 0.4306(3) 0.0650(18) Uani 1 1 d . . . . .
C5E C 0.8422(5) 0.8150(3) 0.3503(3) 0.083(2) Uani 1 1 d . . . . .
C6E C 1.1564(6) 0.8081(2) 0.3031(3) 0.086(3) Uani 1 1 d D . . . .
C7E C 0.8999(7) 0.9204(4) 0.2217(4) 0.117(4) Uani 1 1 d D . . . .
C8E C 1.0717(8) 0.9273(3) 0.3709(4) 0.111(4) Uani 1 1 d . . . . .
N1E N 0.9116(3) 0.56034(18) 0.43520(19) 0.0622(14) Uani 1 1 d . . . . .
H1E H 0.937941 0.555459 0.409251 0.075 Uiso 1 1 calc R U . . .
N2E N 1.0994(3) 0.57168(19) 0.3242(2) 0.0677(15) Uani 1 1 d . . . . .
H2E H 1.057387 0.580767 0.338100 0.081 Uiso 1 1 calc R U . . .
N3E N 0.8951(3) 0.6696(2) 0.33828(19) 0.0700(15) Uani 1 1 d . . . . .
H3E H 0.940916 0.664651 0.338812 0.084 Uiso 1 1 calc R U . . .
N4E N 1.1056(3) 0.67954(18) 0.3863(2) 0.0643(14) Uani 1 1 d . . . . .
H4E H 1.075677 0.683909 0.366211 0.077 Uiso 1 1 calc R U . . .
N5E N 0.9078(4) 0.8104(2) 0.3599(2) 0.085(2) Uani 1 1 d . . . . .
H5E H 0.940474 0.805044 0.336727 0.102 Uiso 1 1 calc R U . . .
N6E N 1.1158(4) 0.8279(2) 0.2694(2) 0.0801(18) Uani 1 1 d . . . . .
H6E H 1.071675 0.837768 0.279030 0.096 Uiso 1 1 calc R U . . .
N7E N 0.9107(5) 0.9226(3) 0.2644(3) 0.115(3) Uani 1 1 d . . . . .
H7E H 0.954289 0.913221 0.270213 0.138 Uiso 1 1 calc R U . . .
N8E N 1.1026(6) 0.9320(2) 0.3232(3) 0.112(3) Uani 1 1 d . . . . .
H8E H 1.073255 0.940537 0.302456 0.134 Uiso 1 1 calc R U . . .
O1E O 0.7960(3) 0.57317(18) 0.46597(19) 0.0775(13) Uani 1 1 d . . . . .
O2E O 1.2106(3) 0.54266(19) 0.33983(19) 0.0821(14) Uani 1 1 d . . . . .
O3E O 0.8133(4) 0.6747(3) 0.2901(2) 0.114(2) Uani 1 1 d . . . . .
O4E O 1.1111(3) 0.67863(16) 0.46281(19) 0.0718(12) Uani 1 1 d . . . . .
O5E O 0.7898(4) 0.8244(2) 0.3758(2) 0.0992(18) Uani 1 1 d . . . . .
O6E O 1.2194(4) 0.79491(19) 0.2969(2) 0.0924(16) Uani 1 1 d . . . . .
O7E O 0.8457(5) 0.9345(3) 0.2056(3) 0.148(3) Uani 1 1 d . . . . .
O8E O 1.1065(5) 0.9211(2) 0.4037(3) 0.117(2) Uani 1 1 d . . . . .
Cl1 Cl 0.58683(19) 0.79079(14) 0.44098(11) 0.1455(11) Uani 1 1 d . . . . .
Cl2 Cl 0.5967(2) 0.87426(15) 0.36254(14) 0.1679(14) Uani 1 1 d . . . . .
Cl3 Cl 0.6250(2) 0.77429(14) 0.34778(12) 0.1489(11) Uani 1 1 d . . . . .
C1R C 0.6327(6) 0.8125(5) 0.3854(4) 0.126(4) Uani 1 1 d . . . . .
H1R H 0.683612 0.812483 0.387941 0.152 Uiso 1 1 calc R U . . .
C2R C 0.1676(8) 0.8190(8) 0.8720(6) 0.180(6) Uani 1 1 d . . . . .
H2R H 0.217697 0.803697 0.870597 0.216 Uiso 1 1 calc R U . . .
Cl4 Cl 0.1549(4) 0.8618(3) 0.9024(2) 0.240(3) Uani 1 1 d . . . . .
Cl5 Cl 0.1489(4) 0.8521(4) 0.8116(3) 0.290(4) Uani 1 1 d . . . . .
Cl6 Cl 0.1122(3) 0.7735(3) 0.8962(3) 0.281(4) Uani 1 1 d . . . . .
C7M C 0.4683(10) 0.7244(7) 0.5572(7) 0.182(6) Uiso 1 1 d . . . . .
O7M O 0.5134(5) 0.7599(4) 0.5348(4) 0.158(3) Uiso 1 1 d . . . . .
H7M H 0.490774 0.788441 0.531447 0.236 Uiso 1 1 calc R U . . .
C9M C 0.4444(9) 0.9754(7) 0.5698(6) 0.168(5) Uiso 1 1 d . . . . .
O9M O 0.4441(5) 0.9233(4) 0.5889(4) 0.174(4) Uiso 1 1 d . . . . .
H9M H 0.438929 0.918262 0.618111 0.262 Uiso 1 1 calc R U . . .
O4M O 1.3393(5) 0.7752(3) 0.3297(4) 0.147(3) Uiso 1 1 d . . . . .
H4M H 1.298583 0.779176 0.322253 0.220 Uiso 1 1 calc R U . . .
C4M C 1.3871(9) 0.7767(7) 0.2914(7) 0.178(6) Uiso 1 1 d . . . . .
C5M C 1.0963(7) 0.6586(4) 0.5865(4) 0.138(4) Uiso 1 1 d D . . . .
O5M O 1.0856(4) 0.7013(3) 0.5546(3) 0.129(2) Uiso 1 1 d D . . . .
H5M H 1.089348 0.694675 0.528142 0.194 Uiso 1 1 calc R U . . .
C1M C 0.9949(10) 0.7904(13) 0.6102(11) 0.276(12) Uiso 1 1 d D . . . .
O1M O 1.0642(10) 0.7874(9) 0.5934(8) 0.301(9) Uiso 1 1 d D . . . .
H1M H 1.078940 0.757720 0.591647 0.451 Uiso 1 1 calc R U . . .
C8M C 0.4426(11) 0.8879(7) 0.4880(5) 0.198(7) Uiso 1 1 d D . . . .
O8M O 0.4545(6) 0.8606(5) 0.5303(5) 0.192(4) Uiso 1 1 d D . . . .
H8M H 0.443262 0.878589 0.550170 0.288 Uiso 1 1 calc R U . . .
C2M C 1.0698(16) 0.9029(13) 0.5401(13) 0.263(11) Uiso 1 1 d . . . . .
O2M O 1.0600(13) 0.9333(10) 0.4975(11) 0.325(10) Uiso 1 1 d . . . . .
H2M H 1.063385 0.915731 0.477569 0.487 Uiso 1 1 calc R U . . .
O11M O 1.3877(9) 0.7240(6) 0.4151(7) 0.252(7) Uiso 1 1 d D . . . .
H11M H 1.359871 0.725702 0.395827 0.378 Uiso 1 1 calc R U . . .
C11M C 1.4280(18) 0.7622(10) 0.4005(18) 0.40(2) Uiso 1 1 d D . . . .
O1_1 O 0.4131(3) 0.5537(2) 0.7181(2) 0.1000(17) Uani 1 1 d D . . . .
C1_1 C 0.3440(4) 0.5764(4) 0.7197(3) 0.106(3) Uiso 1 1 d D . . . .
C2_1 C 0.3275(6) 0.5882(5) 0.6703(3) 0.145(4) Uiso 1 1 d D . . . .
C3_1 C 0.3757(9) 0.6247(7) 0.6398(7) 0.205(7) Uiso 1 1 d D . . . .
C4_1 C 0.2504(6) 0.6079(8) 0.6727(9) 0.228(9) Uiso 1 1 d D . . . .
O1_2 O 0.5992(2) 0.56693(19) 1.06891(17) 0.0751(13) Uani 1 1 d D . . . .
C1_2 C 0.6664(4) 0.5736(3) 1.0795(3) 0.092(2) Uiso 1 1 d D . . . .
C2_2 C 0.6607(5) 0.5725(5) 1.1308(3) 0.140(4) Uiso 1 1 d D . . . .
C3_2 C 0.5977(7) 0.6020(8) 1.1528(8) 0.222(8) Uiso 1 1 d D . . . .
C4_2 C 0.7279(5) 0.5884(5) 1.1394(5) 0.145(4) Uiso 1 1 d D . . . .
O1_3 O 0.6839(3) 0.6066(2) 0.65929(18) 0.0888(15) Uani 1 1 d D . . . .
C1_3 C 0.6413(4) 0.6217(4) 0.6231(2) 0.101(3) Uiso 1 1 d D . . . .
C2_3 C 0.6838(4) 0.6125(3) 0.5780(2) 0.095(2) Uiso 1 1 d D . . . .
C3_3 C 0.7100(6) 0.5579(3) 0.5821(4) 0.124(3) Uiso 1 1 d D . . . .
C4_3 C 0.6394(5) 0.6307(4) 0.5391(3) 0.120(3) Uiso 1 1 d D . . . .
O1_4 O 0.2958(4) 0.7031(2) 0.9900(2) 0.120(2) Uani 1 1 d D . . . .
C1_4 C 0.2961(5) 0.7063(5) 1.0367(4) 0.124(3) Uiso 1 1 d D . . . .
C2_4 C 0.2184(6) 0.7185(6) 1.0520(6) 0.203(7) Uiso 1 1 d D . . . .
C3_4 C 0.1881(8) 0.7701(5) 1.0299(6) 0.161(5) Uiso 1 1 d D . . . .
C4_4 C 0.1831(19) 0.7002(13) 1.1010(7) 0.38(2) Uiso 1 1 d D . . . .
O1_5 O 0.8989(3) 0.67255(19) 0.81882(17) 0.0802(14) Uani 1 1 d D . . . .
C1_5 C 0.9379(3) 0.6702(3) 0.7741(3) 0.092(2) Uiso 1 1 d D . . . .
C2_5 C 1.0152(3) 0.6553(4) 0.7778(3) 0.120(3) Uiso 1 1 d D . . . .
C3_5 C 1.0441(8) 0.6964(5) 0.7922(5) 0.160(5) Uiso 1 1 d D . . . .
C4_5 C 1.0541(6) 0.6462(5) 0.7317(3) 0.129(4) Uiso 1 1 d D . . . .
O1_6 O 0.3361(3) 0.8179(2) 0.6765(2) 0.1028(18) Uani 1 1 d D . . . .
C1_6 C 0.2638(4) 0.8343(4) 0.6872(3) 0.124(3) Uiso 1 1 d D . . . .
C2_6 C 0.2257(6) 0.8363(4) 0.6464(3) 0.131(4) Uiso 1 1 d D . . . .
C3_6 C 0.2274(12) 0.7835(5) 0.6403(7) 0.226(9) Uiso 1 1 d D . . . .
C4_6 C 0.2528(11) 0.8711(6) 0.6020(5) 0.211(8) Uiso 1 1 d D . . . .
C5_6 C 0.2368(12) 0.9236(8) 0.6098(9) 0.216(8) Uiso 1 1 d D . . . .
C6_6 C 0.207(3) 0.7449(10) 0.6848(13) 0.38(2) Uiso 1 1 d D . . . .
O1_7 O 0.6001(4) 0.8111(3) 1.0107(2) 0.120(2) Uani 1 1 d D . . . .
C1_7 C 0.6709(6) 0.8070(7) 1.0197(5) 0.167(5) Uiso 1 1 d D . . . .
C2_7 C 0.6791(9) 0.7863(6) 1.0703(6) 0.274(12) Uiso 1 1 d D . . . .
C3_7 C 0.7580(10) 0.7827(11) 1.0688(12) 0.288(13) Uiso 1 1 d D . . . .
C4_7 C 0.6544(10) 0.7349(7) 1.0843(9) 0.211(8) Uiso 1 1 d D . . . .
O1_8 O 0.6903(3) 0.86666(19) 0.59695(19) 0.0915(16) Uani 1 1 d D . . . .
C1_8 C 0.6489(4) 0.8822(4) 0.5600(3) 0.102(3) Uiso 1 1 d D . . . .
C2_8 C 0.6922(5) 0.8673(3) 0.5173(3) 0.117(3) Uiso 1 1 d D . . . .
C3_8 C 0.7062(6) 0.8114(3) 0.5228(4) 0.125(3) Uiso 1 1 d D . . . .
C4_8 C 0.6512(6) 0.8902(5) 0.4773(4) 0.136(4) Uiso 1 1 d D . . . .
O1_9 O 0.2898(7) 0.9704(5) 0.9189(3) 0.223(7) Uani 1 1 d D . . . .
C1_9 C 0.2798(17) 0.9771(11) 0.9652(6) 0.392(12) Uiso 1 1 d D . . . .
C2_9 C 0.2321(19) 1.0234(8) 0.9733(7) 0.392(12) Uiso 1 1 d D . . . .
C3_9 C 0.226(3) 1.0704(10) 0.9360(9) 0.392(12) Uiso 1 1 d D . . . .
C4_9 C 0.221(2) 1.0349(12) 1.0212(7) 0.392(12) Uiso 1 1 d D . . . .
O1_10 O 0.8901(4) 0.9256(2) 0.7467(2) 0.111(2) Uani 1 1 d D . . . .
C1_10 C 0.9267(4) 0.9300(4) 0.7009(3) 0.108(3) Uiso 1 1 d D . . . .
C2_10 C 1.0028(4) 0.9087(4) 0.7022(5) 0.145(4) Uiso 1 1 d D . . . .
C3_10 C 1.0128(10) 0.8535(4) 0.7234(7) 0.190(6) Uiso 1 1 d D . . . .
C4_10 C 1.0414(11) 0.9375(7) 0.7255(7) 0.148(10) Uiso 0.60(3) 1 d D . P A 1
C4'_10 C 1.0400(14) 0.9220(10) 0.6615(11) 0.112(11) Uiso 0.40(3) 1 d . . P A 2
O1_11 O 0.6805(5) 0.5847(6) 0.3192(4) 0.233(7) Uani 1 1 d D . . . .
C1_11 C 0.6340(6) 0.6227(4) 0.3368(4) 0.145(4) Uiso 1 1 d D . . . .
C2_11 C 0.5747(6) 0.6391(4) 0.3076(5) 0.161(5) Uiso 1 1 d D . . . .
C3_11 C 0.5404(6) 0.5991(4) 0.2953(5) 0.130(4) Uiso 1 1 d D . . . .
C4_11 C 0.5185(9) 0.6759(6) 0.3265(8) 0.216(8) Uiso 1 1 d D . . . .
O1_12 O 1.1803(3) 0.55327(19) 0.51323(19) 0.0820(14) Uani 1 1 d D . . . .
C1_12 C 1.2544(4) 0.5426(3) 0.5037(3) 0.090(2) Uiso 1 1 d D . . . .
C2_12 C 1.2860(5) 0.5635(3) 0.5372(4) 0.136(4) Uiso 1 1 d D . . . .
C3_12 C 1.3618(5) 0.5417(5) 0.5391(6) 0.168(5) Uiso 1 1 d D . . . .
C4_12 C 1.2793(6) 0.6199(3) 0.5268(5) 0.134(4) Uiso 1 1 d D . . . .
O1_13 O 0.9786(4) 0.6317(3) 0.1464(2) 0.117(2) Uani 1 1 d D . . . .
C1_13 C 0.9155(7) 0.6498(9) 0.1274(6) 0.225(4) Uiso 1 1 d D . . . .
C2_13 C 0.9349(9) 0.6608(6) 0.0751(6) 0.225(4) Uiso 1 1 d D . . . .
C3_13 C 0.9976(10) 0.6894(7) 0.0544(9) 0.225(4) Uiso 1 1 d D . . . .
C4_13 C 0.9427(12) 0.6070(6) 0.0706(9) 0.225(4) Uiso 1 1 d D . . . .
O1_14 O 0.8556(3) 0.69387(18) 0.53626(16) 0.0790(14) Uani 1 1 d D . . . .
C1_14 C 0.8940(3) 0.6886(3) 0.5739(2) 0.079(2) Uiso 1 1 d D . . . .
C2_14 C 0.8464(3) 0.6725(3) 0.6189(2) 0.082(2) Uiso 1 1 d D . . . .
C3_14 C 0.7801(4) 0.7077(3) 0.6251(4) 0.106(3) Uiso 1 1 d D . . . .
C4_14 C 0.8887(5) 0.6654(4) 0.6587(3) 0.107(3) Uiso 1 1 d D . . . .
O1_15 O 1.3382(3) 0.67380(18) 0.22707(17) 0.0789(14) Uani 1 1 d D . . . .
C1_15 C 1.3536(3) 0.6904(3) 0.1780(3) 0.093(2) Uiso 1 1 d D . . . .
C2_15 C 1.4314(3) 0.6805(3) 0.1619(3) 0.099(3) Uiso 1 1 d D . . . .
C3_15 C 1.4455(6) 0.6909(5) 0.1094(3) 0.130(4) Uiso 1 1 d D . . . .
C4_15 C 1.4712(6) 0.7098(4) 0.1840(4) 0.129(4) Uiso 1 1 d D . . . .
O1_16 O 0.7322(3) 0.8488(3) 0.2096(2) 0.122(2) Uani 1 1 d D . . . .
C1_16 C 0.6722(4) 0.8734(4) 0.2327(3) 0.112(3) Uiso 1 1 d D . . . .
C2_16 C 0.6170(4) 0.8935(3) 0.2008(3) 0.107(3) Uiso 1 1 d D . . . .
C3_16 C 0.5966(6) 0.8521(4) 0.1821(4) 0.132(4) Uiso 1 1 d D . . . .
C4_16 C 0.5546(5) 0.9206(4) 0.2259(4) 0.122(3) Uiso 1 1 d D . . . .
C5_16 C 0.4934(6) 0.9406(5) 0.1992(5) 0.127(3) Uiso 1 1 d D . . . .
C6_16 C 0.5584(8) 0.8123(6) 0.2199(6) 0.160(5) Uiso 1 1 d . . . . .
O1_17 O 1.1420(5) 0.7930(2) 0.4722(3) 0.125(2) Uani 1 1 d D . . . .
C1_17 C 1.2134(6) 0.7720(5) 0.4752(5) 0.157(5) Uiso 1 1 d D . . . .
C2_17 C 1.2390(8) 0.8040(5) 0.5025(5) 0.198(7) Uiso 1 1 d D . . . .
C3_17 C 1.2544(16) 0.8551(6) 0.4746(11) 0.317(16) Uiso 1 1 d D . . . .
C4_17 C 1.3050(9) 0.7705(7) 0.5144(9) 0.235(9) Uiso 1 1 d D . . . .
O1_18 O 1.0391(4) 0.8809(4) 0.0781(2) 0.145(3) Uani 1 1 d D . . . .
C1_18 C 0.9853(8) 0.8965(7) 0.0486(5) 0.197(7) Uiso 1 1 d D . . . .
C2_18 C 0.9987(8) 0.8763(5) 0.0046(5) 0.183(6) Uiso 1 1 d D . . . .
C3_18 C 1.0037(14) 0.8200(5) 0.0131(10) 0.252(11) Uiso 1 1 d D . . . .
C4_18 C 0.9445(10) 0.8993(8) -0.0274(7) 0.227(9) Uiso 1 1 d D . . . .
O1_19 O 0.8393(5) 0.9527(2) 0.4615(3) 0.143(3) Uani 1 1 d D . . . .
C1_19 C 0.8721(5) 0.9538(5) 0.5008(4) 0.137(4) Uiso 1 1 d D . . . .
C2_19 C 0.8138(5) 0.9564(5) 0.5410(4) 0.137(4) Uiso 1 1 d D . . . .
C3_19 C 0.8484(8) 0.9568(7) 0.5827(5) 0.174(6) Uiso 1 1 d D . . . .
C4_19 C 0.7599(9) 1.0011(6) 0.5308(8) 0.209(8) Uiso 1 1 d D . . . .
O1_20 O 1.3334(5) 0.9263(2) 0.1637(2) 0.117(2) Uani 1 1 d D . . . .
C1_20 C 1.3433(5) 0.9354(5) 0.1139(3) 0.132(4) Uiso 1 1 d D . . . .
C2_20 C 1.4184(5) 0.9166(3) 0.0979(4) 0.143(4) Uiso 1 1 d D . . . .
C3_20 C 1.4294(6) 0.8605(3) 0.1136(4) 0.127(3) Uiso 1 1 d D . . . .
C4_20 C 1.4383(9) 0.9326(6) 0.0459(4) 0.168(5) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.383(14) . ?
C1A C9A 1.418(12) . ?
C1A N1A 1.468(13) . ?
C2A C3A 1.371(16) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.375(15) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.450(13) . ?
C4A H4A 0.9500 . ?
C5A C9A 1.410(13) . ?
C5A C6A 1.416(13) . ?
C6A O1_1 1.306(10) . ?
C6A C7A 1.428(13) . ?
C7A C8A 1.385(11) . ?
C7A H7A 0.9500 . ?
C8A N2A 1.324(10) . ?
C8A C1B 1.526(11) . ?
C9A N2A 1.367(11) . ?
C10A C11A 1.378(10) . ?
C10A N1B 1.407(10) . ?
C10A C18A 1.408(10) . ?
C11A C12A 1.403(11) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.348(10) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.390(10) . ?
C13A H13A 0.9500 . ?
C14A C18A 1.411(11) . ?
C14A C15A 1.424(10) . ?
C15A O1_2 1.343(9) . ?
C15A C16A 1.399(10) . ?
C16A C17A 1.411(11) . ?
C16A H16A 0.9500 . ?
C17A N3A 1.308(9) . ?
C17A C2B 1.492(11) . ?
C18A N3A 1.369(9) . ?
C19A C20A 1.365(11) . ?
C19A N2B 1.398(9) . ?
C19A C27A 1.404(11) . ?
C20A C21A 1.453(12) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.340(13) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.392(11) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.422(12) . ?
C23A C27A 1.438(10) . ?
C24A C25A 1.327(11) . ?
C24A O1_3 1.376(9) . ?
C25A C26A 1.423(10) . ?
C25A H25A 0.9500 . ?
C26A N4A 1.312(9) . ?
C26A C3B 1.512(11) . ?
C27A N4A 1.361(9) . ?
C28A C29A 1.358(12) . ?
C28A N3B 1.438(10) . ?
C28A C36A 1.466(11) . ?
C29A C30A 1.377(14) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.408(16) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.346(14) . ?
C31A H31A 0.9500 . ?
C32A C36A 1.396(12) . ?
C32A C33A 1.469(14) . ?
C33A C34A 1.323(14) . ?
C33A O1_4 1.346(11) . ?
C34A C35A 1.429(11) . ?
C34A H34A 0.9500 . ?
C35A N5A 1.309(10) . ?
C35A C4B 1.485(12) . ?
C36A N5A 1.372(10) . ?
C37A N4B 1.361(9) . ?
C37A C45A 1.406(10) . ?
C37A C38A 1.409(11) . ?
C38A C39A 1.396(12) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.387(12) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.401(11) . ?
C40A H40A 0.9500 . ?
C41A C45A 1.429(11) . ?
C41A C42A 1.433(11) . ?
C42A O1_5 1.334(9) . ?
C42A C43A 1.347(10) . ?
C43A C44A 1.407(10) . ?
C43A H43A 0.9500 . ?
C44A N6A 1.329(8) . ?
C44A C46A 1.478(10) . ?
C45A N6A 1.371(9) . ?
C46A C47A 1.317(10) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.465(10) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.387(10) . ?
C48A C56A 1.435(11) . ?
C49A C50A 1.402(11) . ?
C49A H49A 0.9500 . ?
C50A C51A 1.363(12) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.406(12) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.428(12) . ?
C52A C56A 1.430(11) . ?
C53A O1_6 1.355(10) . ?
C53A C54A 1.373(13) . ?
C54A C55A 1.382(13) . ?
C54A H54A 0.9500 . ?
C55A N7A 1.328(10) . ?
C55A C5B 1.527(13) . ?
C56A N7A 1.363(10) . ?
C57A C58A 1.373(12) . ?
C57A N5B 1.391(11) . ?
C57A C65A 1.392(12) . ?
C58A C59A 1.389(14) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.395(15) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.365(13) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.412(14) . ?
C61A C65A 1.440(12) . ?
C62A O1_7 1.359(12) . ?
C62A C63A 1.373(14) . ?
C63A C64A 1.347(12) . ?
C63A H63A 0.9500 . ?
C64A N8A 1.349(11) . ?
C64A C6B 1.500(12) . ?
C65A N8A 1.367(10) . ?
C66A C67A 1.377(11) . ?
C66A N6B 1.395(10) . ?
C66A C74A 1.434(12) . ?
C67A C68A 1.385(11) . ?
C67A H67A 0.9500 . ?
C68A C69A 1.370(12) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.396(12) . ?
C69A H69A 0.9500 . ?
C70A C74A 1.408(11) . ?
C70A C71A 1.437(13) . ?
C71A C72A 1.349(12) . ?
C71A O1_8 1.364(9) . ?
C72A C73A 1.418(12) . ?
C72A H72A 0.9500 . ?
C73A N9A 1.318(11) . ?
C73A C7B 1.495(13) . ?
C74A N9A 1.359(10) . ?
C75A C76A 1.368(17) . ?
C75A C83A 1.408(17) . ?
C75A N7B 1.431(12) . ?
C76A C77A 1.366(17) . ?
C76A H76A 0.9500 . ?
C77A C78A 1.29(2) . ?
C77A H77A 0.9500 . ?
C78A C79A 1.45(2) . ?
C78A H78A 0.9500 . ?
C79A C80A 1.32(2) . ?
C79A C83A 1.421(15) . ?
C80A O1_9 1.318(15) . ?
C80A C81A 1.49(2) . ?
C81A C82A 1.453(16) . ?
C81A H81A 0.9500 . ?
C82A N10A 1.282(14) . ?
C82A C8B 1.55(2) . ?
C83A N10A 1.384(16) . ?
C84A N8B 1.359(15) . ?
C84A C92A 1.424(14) . ?
C84A C85A 1.435(17) . ?
C85A C86A 1.386(18) . ?
C85A H85A 0.9500 . ?
C86A C87A 1.350(16) . ?
C86A H86A 0.9500 . ?
C87A C88A 1.383(16) . ?
C87A H87A 0.9500 . ?
C88A C92A 1.403(15) . ?
C88A C89A 1.448(14) . ?
C89A O1_10 1.337(13) . ?
C89A C90A 1.380(14) . ?
C90A C91A 1.390(14) . ?
C90A H90A 0.9500 . ?
C91A N11A 1.314(11) . ?
C91A C93A 1.498(15) . ?
C92A N11A 1.389(13) . ?
C93A O3A 1.187(11) . ?
C93A O4A 1.364(12) . ?
C94A O4A 1.408(13) . ?
C94A H94A 0.9800 . ?
C94A H94B 0.9800 . ?
C94A H94C 0.9800 . ?
N1A O2A 1.168(10) . ?
N1A O1A 1.248(10) . ?
C1B O1B 1.233(9) . ?
C1B N1B 1.336(10) . ?
C2B O2B 1.225(8) . ?
C2B N2B 1.367(10) . ?
C3B O3B 1.219(9) . ?
C3B N3B 1.342(10) . ?
C4B O4B 1.255(9) . ?
C4B N4B 1.363(10) . ?
C5B O5B 1.210(10) . ?
C5B N5B 1.348(11) . ?
C6B O6B 1.230(10) . ?
C6B N6B 1.356(11) . ?
C7B O7B 1.198(12) . ?
C7B N7B 1.341(12) . ?
C8B O8B 1.190(16) . ?
C8B N8B 1.411(15) . ?
N1B H1B 0.8800 . ?
N2B H2B 0.8800 . ?
N3B H3B 0.8800 . ?
N4B H4B 0.8800 . ?
N5B H5B 0.8800 . ?
N6B H6B 0.8800 . ?
N7B H7B 0.8800 . ?
N8B H8B 0.8800 . ?
C1D C2D 1.3900 . ?
C1D C9D 1.3900 . ?
C1D N1D 1.445(8) . ?
C2D C3D 1.3900 . ?
C2D H2D 0.9500 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9500 . ?
C4D C5D 1.3900 . ?
C4D H4D 0.9500 . ?
C5D C9D 1.3900 . ?
C5D C6D 1.3900 . ?
C9D N2D 1.3900 . ?
N2D C8D 1.3900 . ?
C8D C7D 1.3900 . ?
C8D C1E 1.458(8) . ?
C7D C6D 1.3900 . ?
C7D H7D 0.9500 . ?
C6D O1_11 1.354(7) . ?
C10D C11D 1.361(10) . ?
C10D N1E 1.410(9) . ?
C10D C18D 1.441(10) . ?
C11D C12D 1.403(10) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.358(11) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.402(10) . ?
C13D H13D 0.9500 . ?
C14D C18D 1.413(10) . ?
C14D C15D 1.433(10) . ?
C15D C16D 1.370(11) . ?
C15D O1_12 1.380(9) . ?
C16D C17D 1.414(10) . ?
C16D H16D 0.9500 . ?
C17D N3D 1.305(9) . ?
C17D C2E 1.504(10) . ?
C18D N3D 1.354(9) . ?
C19D N2E 1.383(9) . ?
C19D C20D 1.393(10) . ?
C19D C27D 1.435(11) . ?
C20D C21D 1.395(12) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.342(12) . ?
C21D H21D 0.9500 . ?
C22D C23D 1.424(11) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.375(13) . ?
C23D C27D 1.443(11) . ?
C24D O1_13 1.314(10) . ?
C24D C25D 1.389(13) . ?
C25D C26D 1.402(12) . ?
C25D H25D 0.9500 . ?
C26D N4D 1.297(10) . ?
C26D C3E 1.522(11) . ?
C27D N4D 1.342(9) . ?
C28D C29D 1.356(11) . ?
C28D N3E 1.433(9) . ?
C28D C36D 1.434(11) . ?
C29D C30D 1.400(11) . ?
C29D H29D 0.9500 . ?
C30D C31D 1.347(11) . ?
C30D H30D 0.9500 . ?
C31D C32D 1.406(11) . ?
C31D H31D 0.9500 . ?
C32D C36D 1.400(10) . ?
C32D C33D 1.405(11) . ?
C33D C34D 1.347(10) . ?
C33D O1_14 1.386(8) . ?
C34D C35D 1.421(10) . ?
C34D H34D 0.9500 . ?
C35D N5D 1.318(9) . ?
C35D C4E 1.498(11) . ?
C36D N5D 1.360(9) . ?
C37D C38D 1.339(10) . ?
C37D N4E 1.382(9) . ?
C37D C45D 1.454(10) . ?
C38D C39D 1.401(11) . ?
C38D H38D 0.9500 . ?
C39D C40D 1.382(12) . ?
C39D H39D 0.9500 . ?
C40D C41D 1.370(11) . ?
C40D H40D 0.9500 . ?
C41D C45D 1.426(11) . ?
C41D C42D 1.438(11) . ?
C42D O1_15 1.337(9) . ?
C42D C43D 1.377(11) . ?
C43D C44D 1.395(10) . ?
C43D H43D 0.9500 . ?
C44D N6D 1.340(9) . ?
C44D C46D 1.463(11) . ?
C45D N6D 1.360(9) . ?
C46D C47D 1.335(11) . ?
C46D H46D 0.9500 . ?
C47D C48D 1.485(12) . ?
C47D H47D 0.9500 . ?
C48D C49D 1.397(13) . ?
C48D C56D 1.402(12) . ?
C49D C50D 1.377(13) . ?
C49D H49D 0.9500 . ?
C50D C51D 1.315(15) . ?
C50D H50D 0.9500 . ?
C51D C52D 1.436(14) . ?
C51D H51D 0.9500 . ?
C52D C53D 1.387(14) . ?
C52D C56D 1.418(12) . ?
C53D O1_16 1.329(12) . ?
C53D C54D 1.374(15) . ?
C54D C55D 1.398(14) . ?
C54D H54D 0.9500 . ?
C55D N7D 1.324(10) . ?
C55D C5E 1.522(13) . ?
C56D N7D 1.367(11) . ?
C57D C58D 1.377(12) . ?
C57D C65D 1.379(12) . ?
C57D N5E 1.428(11) . ?
C58D C59D 1.371(14) . ?
C58D H58D 0.9500 . ?
C59D C60D 1.354(14) . ?
C59D H59D 0.9500 . ?
C60D C61D 1.388(13) . ?
C60D H60D 0.9500 . ?
C61D C65D 1.378(12) . ?
C61D C62D 1.395(14) . ?
C62D O1_17 1.398(11) . ?
C62D C63D 1.416(14) . ?
C63D C64D 1.429(13) . ?
C63D H63D 0.9500 . ?
C64D N8D 1.294(11) . ?
C64D C6E 1.524(11) . ?
C65D N8D 1.388(11) . ?
C66D C67D 1.367(12) . ?
C66D N6E 1.386(10) . ?
C66D C74D 1.415(13) . ?
C67D C68D 1.409(13) . ?
C67D H67D 0.9500 . ?
C68D C69D 1.375(15) . ?
C68D H68D 0.9500 . ?
C69D C70D 1.430(14) . ?
C69D H69D 0.9500 . ?
C70D C74D 1.419(13) . ?
C70D C71D 1.435(15) . ?
C71D O1_18 1.315(13) . ?
C71D C72D 1.326(15) . ?
C72D C73D 1.388(15) . ?
C72D H72D 0.9500 . ?
C73D N9D 1.311(12) . ?
C73D C7E 1.530(12) . ?
C74D N9D 1.372(11) . ?
C75D N7E 1.396(14) . ?
C75D C76D 1.415(17) . ?
C75D C83D 1.416(17) . ?
C76D C77D 1.422(17) . ?
C76D H76D 0.9500 . ?
C77D C78D 1.36(2) . ?
C77D H77D 0.9500 . ?
C78D C79D 1.37(2) . ?
C78D H78D 0.9500 . ?
C79D C80D 1.42(2) . ?
C79D C83D 1.422(16) . ?
C80D C81D 1.362(19) . ?
C80D O1_19 1.416(13) . ?
C81D C82D 1.361(15) . ?
C81D H81D 0.9500 . ?
C82D N10D 1.379(14) . ?
C82D C8E 1.451(17) . ?
C83D N10D 1.337(15) . ?
C84D C85D 1.366(16) . ?
C84D N8E 1.389(15) . ?
C84D C93D 1.463(14) . ?
C85D C86D 1.415(16) . ?
C85D H85D 0.9500 . ?
C86D C87D 1.336(14) . ?
C86D H86D 0.9500 . ?
C87D C88D 1.394(15) . ?
C87D H87D 0.9500 . ?
C88D C93D 1.398(15) . ?
C88D C89D 1.449(14) . ?
C89D C90D 1.340(17) . ?
C89D O1_20 1.354(14) . ?
C90D C91D 1.410(16) . ?
C90D H90D 0.9500 . ?
C91D N11D 1.283(12) . ?
C91D C94D 1.482(13) . ?
C93D N11D 1.379(15) . ?
C94D O3D 1.225(14) . ?
C94D O4D 1.344(16) . ?
C95D O4D 1.447(16) . ?
C95D H95A 0.9800 . ?
C95D H95B 0.9800 . ?
C95D H95C 0.9800 . ?
N1D O2D 1.217(9) . ?
N1D O1D 1.240(10) . ?
C1E O1E 1.216(9) . ?
C1E N1E 1.341(9) . ?
C2E O2E 1.236(8) . ?
C2E N2E 1.319(9) . ?
C3E O3E 1.220(9) . ?
C3E N3E 1.353(10) . ?
C4E O4E 1.253(9) . ?
C4E N4E 1.352(9) . ?
C5E O5E 1.198(10) . ?
C5E N5E 1.330(12) . ?
C6E O6E 1.218(11) . ?
C6E N6E 1.348(12) . ?
C7E O7E 1.203(14) . ?
C7E N7E 1.341(15) . ?
C8E O8E 1.245(15) . ?
C8E N8E 1.432(13) . ?
N1E H1E 0.8800 . ?
N2E H2E 0.8800 . ?
N3E H3E 0.8800 . ?
N4E H4E 0.8800 . ?
N5E H5E 0.8800 . ?
N6E H6E 0.8800 . ?
N7E H7E 0.8800 . ?
N8E H8E 0.8800 . ?
Cl1 C1R 1.760(13) . ?
Cl2 C1R 1.776(12) . ?
Cl3 C1R 1.747(14) . ?
C1R H1R 1.0000 . ?
C2R Cl4 1.62(2) . ?
C2R Cl6 1.72(2) . ?
C2R Cl5 1.89(2) . ?
C2R H2R 1.0000 . ?
C7M O7M 1.386(19) . ?
O7M H7M 0.8400 . ?
C9M O9M 1.424(19) . ?
O9M H9M 0.8400 . ?
O4M C4M 1.34(2) . ?
O4M H4M 0.8400 . ?
C5M O5M 1.3504(11) . ?
O5M H5M 0.8400 . ?
C1M O1M 1.3500(11) . ?
O1M H1M 0.8400 . ?
C8M O8M 1.3502(11) . ?
O8M H8M 0.8400 . ?
C2M O2M 1.38(4) . ?
O2M H2M 0.8400 . ?
O11M C11M 1.3501(11) . ?
O11M H11M 0.8400 . ?
O1_1 C1_1 1.394(8) . ?
C1_1 C2_1 1.5102(10) . ?
C2_1 C4_1 1.5100(11) . ?
C2_1 C3_1 1.5101(11) . ?
O1_2 C1_2 1.433(7) . ?
C1_2 C2_2 1.5098(10) . ?
C2_2 C3_2 1.5099(11) . ?
C2_2 C4_2 1.5101(11) . ?
O1_3 C1_3 1.417(8) . ?
C1_3 C2_3 1.5101(10) . ?
C2_3 C4_3 1.5100(10) . ?
C2_3 C3_3 1.5101(10) . ?
O1_4 C1_4 1.417(9) . ?
C1_4 C2_4 1.5100(11) . ?
C2_4 C4_4 1.5099(11) . ?
C2_4 C3_4 1.5100(11) . ?
O1_5 C1_5 1.430(8) . ?
C1_5 C2_5 1.5101(11) . ?
C2_5 C4_5 1.5101(11) . ?
C2_5 C3_5 1.5101(11) . ?
O1_6 C1_6 1.416(8) . ?
C1_6 C2_6 1.5100(11) . ?
C2_6 C3_6 1.5100(11) . ?
C2_6 C4_6 1.5100(11) . ?
C3_6 C6_6 1.533(18) . ?
C4_6 C5_6 1.505(17) . ?
O1_7 C1_7 1.425(9) . ?
C1_7 C2_7 1.5099(11) . ?
C2_7 C4_7 1.5100(11) . ?
C2_7 C3_7 1.5101(11) . ?
O1_8 C1_8 1.421(8) . ?
C1_8 C2_8 1.5101(11) . ?
C2_8 C3_8 1.5101(10) . ?
C2_8 C4_8 1.5102(10) . ?
O1_9 C1_9 1.415(10) . ?
C1_9 C2_9 1.5101(11) . ?
C2_9 C4_9 1.5100(11) . ?
C2_9 C3_9 1.5101(11) . ?
O1_10 C1_10 1.418(8) . ?
C1_10 C2_10 1.5100(11) . ?
C2_10 C4'_10 1.31(3) . ?
C2_10 C4_10 1.5099(11) . ?
C2_10 C3_10 1.5101(11) . ?
O1_11 C1_11 1.420(9) . ?
C1_11 C2_11 1.5101(11) . ?
C2_11 C4_11 1.5100(11) . ?
C2_11 C3_11 1.5100(10) . ?
O1_12 C1_12 1.419(7) . ?
C1_12 C2_12 1.5101(11) . ?
C2_12 C3_12 1.5100(11) . ?
C2_12 C4_12 1.5101(10) . ?
O1_13 C1_13 1.411(10) . ?
C1_13 C2_13 1.5100(11) . ?
C2_13 C3_13 1.5098(11) . ?
C2_13 C4_13 1.5098(11) . ?
O1_14 C1_14 1.415(7) . ?
C1_14 C2_14 1.5100(10) . ?
C2_14 C4_14 1.5101(10) . ?
C2_14 C3_14 1.5101(10) . ?
O1_15 C1_15 1.421(7) . ?
C1_15 C2_15 1.5098(11) . ?
C2_15 C3_15 1.5099(10) . ?
C2_15 C4_15 1.5101(11) . ?
O1_16 C1_16 1.418(8) . ?
C1_16 C2_16 1.5099(11) . ?
C2_16 C3_16 1.5098(10) . ?
C2_16 C4_16 1.5102(10) . ?
C3_16 C6_16 1.55(2) . ?
C4_16 C5_16 1.505(13) . ?
O1_17 C1_17 1.429(9) . ?
C1_17 C2_17 1.5099(11) . ?
C2_17 C4_17 1.5100(11) . ?
C2_17 C3_17 1.5102(11) . ?
O1_18 C1_18 1.430(9) . ?
C1_18 C2_18 1.5101(10) . ?
C2_18 C3_18 1.5101(11) . ?
C2_18 C4_18 1.5102(11) . ?
O1_19 C1_19 1.431(9) . ?
C1_19 C2_19 1.5101(11) . ?
C2_19 C3_19 1.5100(11) . ?
C2_19 C4_19 1.5101(11) . ?
O1_20 C1_20 1.430(9) . ?
C1_20 C2_20 1.5100(11) . ?
C2_20 C4_20 1.5101(11) . ?
C2_20 C3_20 1.5101(11) . ?

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
C2A C1A C9A 122.8(10) . . ?
C2A C1A N1A 117.5(9) . . ?
C9A C1A N1A 119.7(8) . . ?
C3A C2A C1A 119.4(10) . . ?
C3A C2A H2A 120.3 . . ?
C1A C2A H2A 120.3 . . ?
C2A C3A C4A 121.8(10) . . ?
C2A C3A H3A 119.1 . . ?
C4A C3A H3A 119.1 . . ?
C3A C4A C5A 119.2(10) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C9A C5A C6A 117.7(8) . . ?
C9A C5A C4A 119.9(9) . . ?
C6A C5A C4A 122.4(9) . . ?
O1_1 C6A C5A 118.3(9) . . ?
O1_1 C6A C7A 122.7(9) . . ?
C5A C6A C7A 119.0(8) . . ?
C8A C7A C6A 117.1(8) . . ?
C8A C7A H7A 121.5 . . ?
C6A C7A H7A 121.5 . . ?
N2A C8A C7A 125.6(8) . . ?
N2A C8A C1B 115.2(6) . . ?
C7A C8A C1B 119.2(7) . . ?
N2A C9A C5A 122.8(8) . . ?
N2A C9A C1A 120.3(8) . . ?
C5A C9A C1A 116.9(8) . . ?
C11A C10A N1B 125.9(6) . . ?
C11A C10A C18A 119.7(7) . . ?
N1B C10A C18A 114.4(6) . . ?
C10A C11A C12A 119.5(7) . . ?
C10A C11A H11A 120.3 . . ?
C12A C11A H11A 120.3 . . ?
C13A C12A C11A 120.1(7) . . ?
C13A C12A H12A 119.9 . . ?
C11A C12A H12A 119.9 . . ?
C12A C13A C14A 123.0(7) . . ?
C12A C13A H13A 118.5 . . ?
C14A C13A H13A 118.5 . . ?
C13A C14A C18A 117.0(7) . . ?
C13A C14A C15A 127.1(7) . . ?
C18A C14A C15A 115.8(7) . . ?
O1_2 C15A C16A 125.2(6) . . ?
O1_2 C15A C14A 114.2(6) . . ?
C16A C15A C14A 120.6(7) . . ?
C15A C16A C17A 117.1(7) . . ?
C15A C16A H16A 121.5 . . ?
C17A C16A H16A 121.5 . . ?
N3A C17A C16A 124.7(7) . . ?
N3A C17A C2B 116.5(7) . . ?
C16A C17A C2B 118.7(7) . . ?
N3A C18A C10A 115.6(6) . . ?
N3A C18A C14A 123.9(6) . . ?
C10A C18A C14A 120.5(7) . . ?
C20A C19A N2B 124.7(7) . . ?
C20A C19A C27A 121.5(7) . . ?
N2B C19A C27A 113.7(6) . . ?
C19A C20A C21A 117.9(8) . . ?
C19A C20A H20A 121.1 . . ?
C21A C20A H20A 121.1 . . ?
C22A C21A C20A 121.8(8) . . ?
C22A C21A H21A 119.1 . . ?
C20A C21A H21A 119.1 . . ?
C21A C22A C23A 120.6(8) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A H22A 119.7 . . ?
C22A C23A C24A 124.6(7) . . ?
C22A C23A C27A 119.3(8) . . ?
C24A C23A C27A 116.2(7) . . ?
C25A C24A O1_3 125.1(8) . . ?
C25A C24A C23A 121.3(7) . . ?
O1_3 C24A C23A 113.5(7) . . ?
C24A C25A C26A 118.5(7) . . ?
C24A C25A H25A 120.7 . . ?
C26A C25A H25A 120.7 . . ?
N4A C26A C25A 123.7(7) . . ?
N4A C26A C3B 118.9(6) . . ?
C25A C26A C3B 117.5(7) . . ?
N4A C27A C19A 119.2(6) . . ?
N4A C27A C23A 121.9(7) . . ?
C19A C27A C23A 119.0(7) . . ?
C29A C28A N3B 127.4(8) . . ?
C29A C28A C36A 119.2(7) . . ?
N3B C28A C36A 113.3(7) . . ?
C28A C29A C30A 121.0(10) . . ?
C28A C29A H29A 119.5 . . ?
C30A C29A H29A 119.5 . . ?
C29A C30A C31A 119.9(10) . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C32A C31A C30A 120.6(9) . . ?
C32A C31A H31A 119.7 . . ?
C30A C31A H31A 119.7 . . ?
C31A C32A C36A 121.3(10) . . ?
C31A C32A C33A 123.8(9) . . ?
C36A C32A C33A 114.9(9) . . ?
C34A C33A O1_4 129.0(10) . . ?
C34A C33A C32A 120.2(8) . . ?
O1_4 C33A C32A 110.8(10) . . ?
C33A C34A C35A 119.1(9) . . ?
C33A C34A H34A 120.5 . . ?
C35A C34A H34A 120.5 . . ?
N5A C35A C34A 124.2(8) . . ?
N5A C35A C4B 118.3(7) . . ?
C34A C35A C4B 117.5(8) . . ?
N5A C36A C32A 125.0(8) . . ?
N5A C36A C28A 117.5(6) . . ?
C32A C36A C28A 117.5(8) . . ?
N4B C37A C45A 117.1(6) . . ?
N4B C37A C38A 124.6(7) . . ?
C45A C37A C38A 118.2(8) . . ?
C39A C38A C37A 119.9(7) . . ?
C39A C38A H38A 120.1 . . ?
C37A C38A H38A 120.1 . . ?
C40A C39A C38A 122.8(8) . . ?
C40A C39A H39A 118.6 . . ?
C38A C39A H39A 118.6 . . ?
C39A C40A C41A 118.2(8) . . ?
C39A C40A H40A 120.9 . . ?
C41A C40A H40A 120.9 . . ?
C40A C41A C45A 120.0(7) . . ?
C40A C41A C42A 123.1(8) . . ?
C45A C41A C42A 116.8(7) . . ?
O1_5 C42A C43A 126.1(7) . . ?
O1_5 C42A C41A 115.3(7) . . ?
C43A C42A C41A 118.6(7) . . ?
C42A C43A C44A 121.3(6) . . ?
C42A C43A H43A 119.3 . . ?
C44A C43A H43A 119.3 . . ?
N6A C44A C43A 122.7(6) . . ?
N6A C44A C46A 117.1(6) . . ?
C43A C44A C46A 120.2(6) . . ?
N6A C45A C37A 116.3(7) . . ?
N6A C45A C41A 122.9(6) . . ?
C37A C45A C41A 120.8(7) . . ?
C47A C46A C44A 124.0(6) . . ?
C47A C46A H46A 118.0 . . ?
C44A C46A H46A 118.0 . . ?
C46A C47A C48A 126.7(6) . . ?
C46A C47A H47A 116.6 . . ?
C48A C47A H47A 116.6 . . ?
C49A C48A C56A 118.2(7) . . ?
C49A C48A C47A 123.1(7) . . ?
C56A C48A C47A 118.5(6) . . ?
C48A C49A C50A 120.3(7) . . ?
C48A C49A H49A 119.8 . . ?
C50A C49A H49A 119.8 . . ?
C51A C50A C49A 122.3(8) . . ?
C51A C50A H50A 118.9 . . ?
C49A C50A H50A 118.9 . . ?
C50A C51A C52A 119.7(8) . . ?
C50A C51A H51A 120.1 . . ?
C52A C51A H51A 120.1 . . ?
C51A C52A C53A 123.9(8) . . ?
C51A C52A C56A 118.9(8) . . ?
C53A C52A C56A 117.2(7) . . ?
O1_6 C53A C54A 125.6(8) . . ?
O1_6 C53A C52A 114.0(8) . . ?
C54A C53A C52A 120.4(8) . . ?
C53A C54A C55A 117.2(8) . . ?
C53A C54A H54A 121.4 . . ?
C55A C54A H54A 121.4 . . ?
N7A C55A C54A 125.8(8) . . ?
N7A C55A C5B 115.7(7) . . ?
C54A C55A C5B 118.5(7) . . ?
N7A C56A C52A 121.1(7) . . ?
N7A C56A C48A 118.5(7) . . ?
C52A C56A C48A 120.3(7) . . ?
C58A C57A N5B 123.7(9) . . ?
C58A C57A C65A 121.3(8) . . ?
N5B C57A C65A 115.0(7) . . ?
C57A C58A C59A 118.1(10) . . ?
C57A C58A H58A 121.0 . . ?
C59A C58A H58A 121.0 . . ?
C58A C59A C60A 122.5(9) . . ?
C58A C59A H59A 118.8 . . ?
C60A C59A H59A 118.8 . . ?
C61A C60A C59A 119.8(10) . . ?
C61A C60A H60A 120.1 . . ?
C59A C60A H60A 120.1 . . ?
C60A C61A C62A 124.5(10) . . ?
C60A C61A C65A 118.7(10) . . ?
C62A C61A C65A 116.8(8) . . ?
O1_7 C62A C63A 126.7(10) . . ?
O1_7 C62A C61A 113.2(10) . . ?
C63A C62A C61A 120.2(9) . . ?
C64A C63A C62A 119.5(10) . . ?
C64A C63A H63A 120.3 . . ?
C62A C63A H63A 120.3 . . ?
C63A C64A N8A 124.3(8) . . ?
C63A C64A C6B 119.8(9) . . ?
N8A C64A C6B 115.8(8) . . ?
N8A C65A C57A 119.3(8) . . ?
N8A C65A C61A 121.0(9) . . ?
C57A C65A C61A 119.6(8) . . ?
C67A C66A N6B 126.4(8) . . ?
C67A C66A C74A 119.0(7) . . ?
N6B C66A C74A 114.5(7) . . ?
C66A C67A C68A 121.0(8) . . ?
C66A C67A H67A 119.5 . . ?
C68A C67A H67A 119.5 . . ?
C69A C68A C67A 121.2(8) . . ?
C69A C68A H68A 119.4 . . ?
C67A C68A H68A 119.4 . . ?
C68A C69A C70A 119.4(8) . . ?
C68A C69A H69A 120.3 . . ?
C70A C69A H69A 120.3 . . ?
C69A C70A C74A 120.6(8) . . ?
C69A C70A C71A 123.4(7) . . ?
C74A C70A C71A 115.9(7) . . ?
C72A C71A O1_8 124.5(8) . . ?
C72A C71A C70A 120.4(7) . . ?
O1_8 C71A C70A 115.1(7) . . ?
C71A C72A C73A 119.0(9) . . ?
C71A C72A H72A 120.5 . . ?
C73A C72A H72A 120.5 . . ?
N9A C73A C72A 123.0(8) . . ?
N9A C73A C7B 117.9(8) . . ?
C72A C73A C7B 119.2(9) . . ?
N9A C74A C70A 123.4(8) . . ?
N9A C74A C66A 118.2(7) . . ?
C70A C74A C66A 118.3(7) . . ?
C76A C75A C83A 121.0(10) . . ?
C76A C75A N7B 123.9(11) . . ?
C83A C75A N7B 115.1(11) . . ?
C77A C76A C75A 118.0(14) . . ?
C77A C76A H76A 121.0 . . ?
C75A C76A H76A 121.0 . . ?
C78A C77A C76A 124.6(14) . . ?
C78A C77A H77A 117.7 . . ?
C76A C77A H77A 117.7 . . ?
C77A C78A C79A 120.1(13) . . ?
C77A C78A H78A 120.0 . . ?
C79A C78A H78A 120.0 . . ?
C80A C79A C83A 119.3(15) . . ?
C80A C79A C78A 124.3(13) . . ?
C83A C79A C78A 116.4(14) . . ?
C79A C80A O1_9 119.8(16) . . ?
C79A C80A C81A 120.8(12) . . ?
O1_9 C80A C81A 119.4(14) . . ?
C82A C81A C80A 113.6(13) . . ?
C82A C81A H81A 123.2 . . ?
C80A C81A H81A 123.2 . . ?
N10A C82A C81A 125.4(15) . . ?
N10A C82A C8B 120.9(10) . . ?
C81A C82A C8B 113.6(13) . . ?
N10A C83A C75A 118.4(9) . . ?
N10A C83A C79A 122.4(13) . . ?
C75A C83A C79A 119.2(14) . . ?
N8B C84A C92A 117.2(12) . . ?
N8B C84A C85A 128.3(11) . . ?
C92A C84A C85A 114.6(13) . . ?
C86A C85A C84A 121.1(11) . . ?
C86A C85A H85A 119.5 . . ?
C84A C85A H85A 119.5 . . ?
C87A C86A C85A 121.9(13) . . ?
C87A C86A H86A 119.1 . . ?
C85A C86A H86A 119.1 . . ?
C86A C87A C88A 120.7(14) . . ?
C86A C87A H87A 119.6 . . ?
C88A C87A H87A 119.6 . . ?
C87A C88A C92A 118.7(11) . . ?
C87A C88A C89A 123.9(13) . . ?
C92A C88A C89A 117.4(10) . . ?
O1_10 C89A C90A 125.0(9) . . ?
O1_10 C89A C88A 116.6(10) . . ?
C90A C89A C88A 118.5(11) . . ?
C89A C90A C91A 119.2(9) . . ?
C89A C90A H90A 120.4 . . ?
C91A C90A H90A 120.4 . . ?
N11A C91A C90A 124.7(9) . . ?
N11A C91A C93A 118.7(9) . . ?
C90A C91A C93A 116.5(8) . . ?
N11A C92A C88A 122.3(9) . . ?
N11A C92A C84A 114.7(11) . . ?
C88A C92A C84A 122.9(11) . . ?
O3A C93A O4A 123.3(11) . . ?
O3A C93A C91A 124.4(9) . . ?
O4A C93A C91A 112.2(9) . . ?
O4A C94A H94A 109.5 . . ?
O4A C94A H94B 109.5 . . ?
H94A C94A H94B 109.5 . . ?
O4A C94A H94C 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
O2A N1A O1A 122.9(9) . . ?
O2A N1A C1A 119.9(9) . . ?
O1A N1A C1A 117.1(7) . . ?
C8A N2A C9A 117.6(7) . . ?
C17A N3A C18A 117.8(6) . . ?
C26A N4A C27A 118.4(6) . . ?
C35A N5A C36A 116.5(6) . . ?
C44A N6A C45A 117.6(6) . . ?
C55A N7A C56A 118.0(7) . . ?
C64A N8A C65A 118.1(7) . . ?
C73A N9A C74A 118.4(7) . . ?
C82A N10A C83A 118.2(9) . . ?
C91A N11A C92A 117.7(9) . . ?
C93A O4A C94A 116.1(8) . . ?
O1B C1B N1B 125.5(7) . . ?
O1B C1B C8A 122.6(7) . . ?
N1B C1B C8A 111.8(7) . . ?
O2B C2B N2B 125.3(7) . . ?
O2B C2B C17A 123.5(7) . . ?
N2B C2B C17A 111.2(6) . . ?
O3B C3B N3B 127.0(7) . . ?
O3B C3B C26A 121.8(7) . . ?
N3B C3B C26A 111.0(7) . . ?
O4B C4B N4B 121.9(8) . . ?
O4B C4B C35A 124.1(7) . . ?
N4B C4B C35A 113.8(7) . . ?
O5B C5B N5B 125.5(9) . . ?
O5B C5B C55A 122.4(8) . . ?
N5B C5B C55A 112.1(8) . . ?
O6B C6B N6B 125.4(8) . . ?
O6B C6B C64A 120.7(8) . . ?
N6B C6B C64A 114.0(8) . . ?
O7B C7B N7B 123.7(9) . . ?
O7B C7B C73A 124.0(9) . . ?
N7B C7B C73A 111.9(10) . . ?
O8B C8B N8B 126.9(16) . . ?
O8B C8B C82A 126.9(12) . . ?
N8B C8B C82A 106.2(13) . . ?
C1B N1B C10A 132.6(6) . . ?
C1B N1B H1B 113.7 . . ?
C10A N1B H1B 113.7 . . ?
C2B N2B C19A 130.3(6) . . ?
C2B N2B H2B 114.9 . . ?
C19A N2B H2B 114.9 . . ?
C3B N3B C28A 125.5(7) . . ?
C3B N3B H3B 117.2 . . ?
C28A N3B H3B 117.2 . . ?
C37A N4B C4B 132.9(7) . . ?
C37A N4B H4B 113.6 . . ?
C4B N4B H4B 113.6 . . ?
C5B N5B C57A 131.2(7) . . ?
C5B N5B H5B 114.4 . . ?
C57A N5B H5B 114.4 . . ?
C6B N6B C66A 128.4(7) . . ?
C6B N6B H6B 115.8 . . ?
C66A N6B H6B 115.8 . . ?
C7B N7B C75A 128.8(10) . . ?
C7B N7B H7B 115.6 . . ?
C75A N7B H7B 115.6 . . ?
C84A N8B C8B 129.1(12) . . ?
C84A N8B H8B 115.4 . . ?
C8B N8B H8B 115.4 . . ?
C2D C1D C9D 120.0 . . ?
C2D C1D N1D 118.6(3) . . ?
C9D C1D N1D 120.2(4) . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C1D C2D H2D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C9D C5D C4D 120.0 . . ?
C5D C9D N2D 120.0 . . ?
C5D C9D C1D 120.0 . . ?
N2D C9D C1D 120.0 . . ?
C8D N2D C9D 120.0 . . ?
N2D C8D C7D 120.0 . . ?
N2D C8D C1E 117.2(4) . . ?
C7D C8D C1E 122.8(4) . . ?
C8D C7D C6D 120.0 . . ?
C8D C7D H7D 120.0 . . ?
C6D C7D H7D 120.0 . . ?
O1_11 C6D C7D 123.7(4) . . ?
O1_11 C6D C5D 115.8(4) . . ?
C7D C6D C5D 120.0 . . ?
C11D C10D N1E 125.3(7) . . ?
C11D C10D C18D 121.4(6) . . ?
N1E C10D C18D 113.3(6) . . ?
C10D C11D C12D 119.1(7) . . ?
C10D C11D H11D 120.5 . . ?
C12D C11D H11D 120.5 . . ?
C13D C12D C11D 121.8(7) . . ?
C13D C12D H12D 119.1 . . ?
C11D C12D H12D 119.1 . . ?
C12D C13D C14D 120.2(7) . . ?
C12D C13D H13D 119.9 . . ?
C14D C13D H13D 119.9 . . ?
C13D C14D C18D 120.1(7) . . ?
C13D C14D C15D 124.2(7) . . ?
C18D C14D C15D 115.8(6) . . ?
C16D C15D O1_12 124.9(7) . . ?
C16D C15D C14D 120.1(7) . . ?
O1_12 C15D C14D 114.9(7) . . ?
C15D C16D C17D 117.8(7) . . ?
C15D C16D H16D 121.1 . . ?
C17D C16D H16D 121.1 . . ?
N3D C17D C16D 124.4(7) . . ?
N3D C17D C2E 117.2(7) . . ?
C16D C17D C2E 118.3(7) . . ?
N3D C18D C14D 123.8(7) . . ?
N3D C18D C10D 118.8(6) . . ?
C14D C18D C10D 117.4(6) . . ?
N2E C19D C20D 126.9(7) . . ?
N2E C19D C27D 114.7(6) . . ?
C20D C19D C27D 118.4(7) . . ?
C19D C20D C21D 121.1(8) . . ?
C19D C20D H20D 119.4 . . ?
C21D C20D H20D 119.4 . . ?
C22D C21D C20D 122.2(8) . . ?
C22D C21D H21D 118.9 . . ?
C20D C21D H21D 118.9 . . ?
C21D C22D C23D 120.3(8) . . ?
C21D C22D H22D 119.9 . . ?
C23D C22D H22D 119.9 . . ?
C24D C23D C22D 123.7(8) . . ?
C24D C23D C27D 117.6(7) . . ?
C22D C23D C27D 118.7(8) . . ?
O1_13 C24D C23D 116.2(8) . . ?
O1_13 C24D C25D 124.8(9) . . ?
C23D C24D C25D 119.0(8) . . ?
C24D C25D C26D 118.3(9) . . ?
C24D C25D H25D 120.8 . . ?
C26D C25D H25D 120.8 . . ?
N4D C26D C25D 125.0(7) . . ?
N4D C26D C3E 116.9(7) . . ?
C25D C26D C3E 118.0(7) . . ?
N4D C27D C19D 118.0(6) . . ?
N4D C27D C23D 122.7(7) . . ?
C19D C27D C23D 119.3(6) . . ?
C29D C28D N3E 124.6(7) . . ?
C29D C28D C36D 120.7(6) . . ?
N3E C28D C36D 114.5(6) . . ?
C28D C29D C30D 120.3(8) . . ?
C28D C29D H29D 119.8 . . ?
C30D C29D H29D 119.8 . . ?
C31D C30D C29D 120.4(8) . . ?
C31D C30D H30D 119.8 . . ?
C29D C30D H30D 119.8 . . ?
C30D C31D C32D 120.9(7) . . ?
C30D C31D H31D 119.6 . . ?
C32D C31D H31D 119.6 . . ?
C36D C32D C33D 116.5(7) . . ?
C36D C32D C31D 119.9(7) . . ?
C33D C32D C31D 123.7(6) . . ?
C34D C33D O1_14 122.9(7) . . ?
C34D C33D C32D 121.1(6) . . ?
O1_14 C33D C32D 116.0(7) . . ?
C33D C34D C35D 117.2(7) . . ?
C33D C34D H34D 121.4 . . ?
C35D C34D H34D 121.4 . . ?
N5D C35D C34D 125.0(7) . . ?
N5D C35D C4E 117.9(6) . . ?
C34D C35D C4E 117.0(7) . . ?
N5D C36D C32D 124.2(7) . . ?
N5D C36D C28D 118.1(6) . . ?
C32D C36D C28D 117.7(7) . . ?
C38D C37D N4E 126.0(7) . . ?
C38D C37D C45D 119.6(7) . . ?
N4E C37D C45D 114.4(6) . . ?
C37D C38D C39D 121.6(7) . . ?
C37D C38D H38D 119.2 . . ?
C39D C38D H38D 119.2 . . ?
C40D C39D C38D 120.3(8) . . ?
C40D C39D H39D 119.9 . . ?
C38D C39D H39D 119.9 . . ?
C41D C40D C39D 120.2(8) . . ?
C41D C40D H40D 119.9 . . ?
C39D C40D H40D 119.9 . . ?
C40D C41D C45D 120.7(7) . . ?
C40D C41D C42D 122.9(7) . . ?
C45D C41D C42D 116.5(7) . . ?
O1_15 C42D C43D 126.8(7) . . ?
O1_15 C42D C41D 115.3(7) . . ?
C43D C42D C41D 117.8(7) . . ?
C42D C43D C44D 121.0(7) . . ?
C42D C43D H43D 119.5 . . ?
C44D C43D H43D 119.5 . . ?
N6D C44D C43D 123.5(7) . . ?
N6D C44D C46D 118.4(7) . . ?
C43D C44D C46D 118.1(7) . . ?
N6D C45D C41D 124.7(7) . . ?
N6D C45D C37D 117.7(6) . . ?
C41D C45D C37D 117.6(7) . . ?
C47D C46D C44D 124.3(8) . . ?
C47D C46D H46D 117.9 . . ?
C44D C46D H46D 117.9 . . ?
C46D C47D C48D 125.4(7) . . ?
C46D C47D H47D 117.3 . . ?
C48D C47D H47D 117.3 . . ?
C49D C48D C56D 118.1(8) . . ?
C49D C48D C47D 122.4(7) . . ?
C56D C48D C47D 119.4(8) . . ?
C50D C49D C48D 120.3(9) . . ?
C50D C49D H49D 119.8 . . ?
C48D C49D H49D 119.8 . . ?
C51D C50D C49D 122.9(10) . . ?
C51D C50D H50D 118.5 . . ?
C49D C50D H50D 118.5 . . ?
C50D C51D C52D 120.3(9) . . ?
C50D C51D H51D 119.9 . . ?
C52D C51D H51D 119.9 . . ?
C53D C52D C56D 119.6(9) . . ?
C53D C52D C51D 122.9(8) . . ?
C56D C52D C51D 117.3(9) . . ?
O1_16 C53D C54D 122.2(8) . . ?
O1_16 C53D C52D 117.9(9) . . ?
C54D C53D C52D 119.9(9) . . ?
C53D C54D C55D 116.8(8) . . ?
C53D C54D H54D 121.6 . . ?
C55D C54D H54D 121.6 . . ?
N7D C55D C54D 125.3(9) . . ?
N7D C55D C5E 116.8(8) . . ?
C54D C55D C5E 117.9(8) . . ?
N7D C56D C48D 118.8(7) . . ?
N7D C56D C52D 120.1(8) . . ?
C48D C56D C52D 121.0(8) . . ?
C58D C57D C65D 120.3(9) . . ?
C58D C57D N5E 124.4(10) . . ?
C65D C57D N5E 115.3(7) . . ?
C59D C58D C57D 120.6(11) . . ?
C59D C58D H58D 119.7 . . ?
C57D C58D H58D 119.7 . . ?
C60D C59D C58D 120.0(9) . . ?
C60D C59D H59D 120.0 . . ?
C58D C59D H59D 120.0 . . ?
C59D C60D C61D 119.6(10) . . ?
C59D C60D H60D 120.2 . . ?
C61D C60D H60D 120.2 . . ?
C65D C61D C60D 121.3(11) . . ?
C65D C61D C62D 115.9(8) . . ?
C60D C61D C62D 122.9(10) . . ?
C61D C62D O1_17 117.9(9) . . ?
C61D C62D C63D 123.6(8) . . ?
O1_17 C62D C63D 118.5(10) . . ?
C62D C63D C64D 112.7(9) . . ?
C62D C63D H63D 123.7 . . ?
C64D C63D H63D 123.7 . . ?
N8D C64D C63D 126.6(8) . . ?
N8D C64D C6E 116.8(8) . . ?
C63D C64D C6E 116.6(9) . . ?
C61D C65D C57D 118.0(8) . . ?
C61D C65D N8D 123.8(9) . . ?
C57D C65D N8D 118.2(8) . . ?
C67D C66D N6E 126.8(8) . . ?
C67D C66D C74D 118.9(8) . . ?
N6E C66D C74D 114.2(7) . . ?
C66D C67D C68D 121.4(9) . . ?
C66D C67D H67D 119.3 . . ?
C68D C67D H67D 119.3 . . ?
C69D C68D C67D 121.2(9) . . ?
C69D C68D H68D 119.4 . . ?
C67D C68D H68D 119.4 . . ?
C68D C69D C70D 118.7(9) . . ?
C68D C69D H69D 120.7 . . ?
C70D C69D H69D 120.7 . . ?
C74D C70D C69D 119.3(9) . . ?
C74D C70D C71D 118.3(9) . . ?
C69D C70D C71D 122.2(9) . . ?
O1_18 C71D C72D 129.6(11) . . ?
O1_18 C71D C70D 115.0(8) . . ?
C72D C71D C70D 115.4(10) . . ?
C71D C72D C73D 124.2(11) . . ?
C71D C72D H72D 117.9 . . ?
C73D C72D H72D 117.9 . . ?
N9D C73D C72D 122.1(9) . . ?
N9D C73D C7E 117.1(9) . . ?
C72D C73D C7E 120.7(9) . . ?
N9D C74D C66D 117.8(8) . . ?
N9D C74D C70D 121.8(9) . . ?
C66D C74D C70D 120.3(8) . . ?
N7E C75D C76D 123.3(13) . . ?
N7E C75D C83D 116.8(11) . . ?
C76D C75D C83D 119.8(11) . . ?
C75D C76D C77D 117.9(14) . . ?
C75D C76D H76D 121.0 . . ?
C77D C76D H76D 121.0 . . ?
C78D C77D C76D 121.8(15) . . ?
C78D C77D H77D 119.1 . . ?
C76D C77D H77D 119.1 . . ?
C77D C78D C79D 121.0(14) . . ?
C77D C78D H78D 119.5 . . ?
C79D C78D H78D 119.5 . . ?
C78D C79D C80D 125.8(14) . . ?
C78D C79D C83D 120.2(16) . . ?
C80D C79D C83D 114.0(14) . . ?
C81D C80D O1_19 123.1(16) . . ?
C81D C80D C79D 122.0(10) . . ?
O1_19 C80D C79D 114.8(16) . . ?
C82D C81D C80D 120.2(13) . . ?
C82D C81D H81D 119.9 . . ?
C80D C81D H81D 119.9 . . ?
C81D C82D N10D 120.8(13) . . ?
C81D C82D C8E 121.5(13) . . ?
N10D C82D C8E 117.6(10) . . ?
N10D C83D C75D 116.9(10) . . ?
N10D C83D C79D 123.9(14) . . ?
C75D C83D C79D 119.2(15) . . ?
C85D C84D N8E 128.1(10) . . ?
C85D C84D C93D 118.4(12) . . ?
N8E C84D C93D 113.5(12) . . ?
C84D C85D C86D 122.5(10) . . ?
C84D C85D H85D 118.8 . . ?
C86D C85D H85D 118.8 . . ?
C87D C86D C85D 118.2(11) . . ?
C87D C86D H86D 120.9 . . ?
C85D C86D H86D 120.9 . . ?
C86D C87D C88D 122.8(11) . . ?
C86D C87D H87D 118.6 . . ?
C88D C87D H87D 118.6 . . ?
C87D C88D C93D 120.3(10) . . ?
C87D C88D C89D 125.2(11) . . ?
C93D C88D C89D 114.5(11) . . ?
C90D C89D O1_20 125.5(10) . . ?
C90D C89D C88D 119.2(12) . . ?
O1_20 C89D C88D 115.2(12) . . ?
C89D C90D C91D 119.4(10) . . ?
C89D C90D H90D 120.3 . . ?
C91D C90D H90D 120.3 . . ?
N11D C91D C90D 125.5(9) . . ?
N11D C91D C94D 117.1(11) . . ?
C90D C91D C94D 117.3(10) . . ?
N11D C93D C88D 126.2(9) . . ?
N11D C93D C84D 116.2(11) . . ?
C88D C93D C84D 117.6(12) . . ?
O3D C94D O4D 124.6(11) . . ?
O3D C94D C91D 122.7(13) . . ?
O4D C94D C91D 112.6(12) . . ?
O4D C95D H95A 109.5 . . ?
O4D C95D H95B 109.5 . . ?
H95A C95D H95B 109.5 . . ?
O4D C95D H95C 109.5 . . ?
H95A C95D H95C 109.5 . . ?
H95B C95D H95C 109.5 . . ?
O2D N1D O1D 127.5(8) . . ?
O2D N1D C1D 117.9(7) . . ?
O1D N1D C1D 114.3(8) . . ?
C17D N3D C18D 117.9(6) . . ?
C26D N4D C27D 117.3(6) . . ?
C35D N5D C36D 115.8(6) . . ?
C44D N6D C45D 116.4(6) . . ?
C55D N7D C56D 118.0(7) . . ?
C64D N8D C65D 117.2(8) . . ?
C73D N9D C74D 117.4(8) . . ?
C83D N10D C82D 118.9(10) . . ?
C91D N11D C93D 114.7(9) . . ?
C94D O4D C95D 115.0(11) . . ?
O1E C1E N1E 126.5(7) . . ?
O1E C1E C8D 119.5(7) . . ?
N1E C1E C8D 114.0(6) . . ?
O2E C2E N2E 125.5(7) . . ?
O2E C2E C17D 121.6(7) . . ?
N2E C2E C17D 112.7(6) . . ?
O3E C3E N3E 124.8(7) . . ?
O3E C3E C26D 122.9(7) . . ?
N3E C3E C26D 112.2(7) . . ?
O4E C4E N4E 123.4(7) . . ?
O4E C4E C35D 120.8(6) . . ?
N4E C4E C35D 115.8(7) . . ?
O5E C5E N5E 125.9(9) . . ?
O5E C5E C55D 123.3(9) . . ?
N5E C5E C55D 110.8(7) . . ?
O6E C6E N6E 125.5(7) . . ?
O6E C6E C64D 122.8(9) . . ?
N6E C6E C64D 111.6(9) . . ?
O7E C7E N7E 125.4(9) . . ?
O7E C7E C73D 124.0(11) . . ?
N7E C7E C73D 110.6(10) . . ?
O8E C8E N8E 123.6(13) . . ?
O8E C8E C82D 124.4(10) . . ?
N8E C8E C82D 111.8(13) . . ?
C1E N1E C10D 129.0(6) . . ?
C1E N1E H1E 115.5 . . ?
C10D N1E H1E 115.5 . . ?
C2E N2E C19D 130.1(6) . . ?
C2E N2E H2E 115.0 . . ?
C19D N2E H2E 115.0 . . ?
C3E N3E C28D 127.9(6) . . ?
C3E N3E H3E 116.1 . . ?
C28D N3E H3E 116.1 . . ?
C4E N4E C37D 129.7(6) . . ?
C4E N4E H4E 115.1 . . ?
C37D N4E H4E 115.1 . . ?
C5E N5E C57D 131.5(7) . . ?
C5E N5E H5E 114.3 . . ?
C57D N5E H5E 114.3 . . ?
C6E N6E C66D 128.7(7) . . ?
C6E N6E H6E 115.7 . . ?
C66D N6E H6E 115.7 . . ?
C7E N7E C75D 130.7(11) . . ?
C7E N7E H7E 114.6 . . ?
C75D N7E H7E 114.6 . . ?
C84D N8E C8E 127.5(11) . . ?
C84D N8E H8E 116.2 . . ?
C8E N8E H8E 116.2 . . ?
Cl3 C1R Cl1 110.3(7) . . ?
Cl3 C1R Cl2 108.8(7) . . ?
Cl1 C1R Cl2 109.4(6) . . ?
Cl3 C1R H1R 109.5 . . ?
Cl1 C1R H1R 109.5 . . ?
Cl2 C1R H1R 109.5 . . ?
Cl4 C2R Cl6 110.2(10) . . ?
Cl4 C2R Cl5 105.7(11) . . ?
Cl6 C2R Cl5 111.5(11) . . ?
Cl4 C2R H2R 109.8 . . ?
Cl6 C2R H2R 109.8 . . ?
Cl5 C2R H2R 109.8 . . ?
C7M O7M H7M 109.5 . . ?
C9M O9M H9M 109.5 . . ?
C4M O4M H4M 109.5 . . ?
C5M O5M H5M 109.5 . . ?
C1M O1M H1M 109.5 . . ?
C8M O8M H8M 109.5 . . ?
C2M O2M H2M 109.5 . . ?
C11M O11M H11M 109.5 . . ?
C6A O1_1 C1_1 119.7(8) . . ?
O1_1 C1_1 C2_1 106.3(8) . . ?
C4_1 C2_1 C3_1 113.4(10) . . ?
C4_1 C2_1 C1_1 106.2(12) . . ?
C3_1 C2_1 C1_1 109.9(12) . . ?
C15A O1_2 C1_2 116.3(6) . . ?
O1_2 C1_2 C2_2 109.3(6) . . ?
C1_2 C2_2 C3_2 117.8(12) . . ?
C1_2 C2_2 C4_2 107.9(9) . . ?
C3_2 C2_2 C4_2 110.0(9) . . ?
C24A O1_3 C1_3 117.9(6) . . ?
O1_3 C1_3 C2_3 109.5(6) . . ?
C4_3 C2_3 C1_3 109.4(7) . . ?
C4_3 C2_3 C3_3 110.9(7) . . ?
C1_3 C2_3 C3_3 110.7(8) . . ?
C33A O1_4 C1_4 116.4(9) . . ?
O1_4 C1_4 C2_4 100.9(10) . . ?
C4_4 C2_4 C3_4 112.9(12) . . ?
C4_4 C2_4 C1_4 123.0(19) . . ?
C3_4 C2_4 C1_4 114.6(12) . . ?
C42A O1_5 C1_5 118.7(6) . . ?
O1_5 C1_5 C2_5 110.5(6) . . ?
C4_5 C2_5 C1_5 109.9(7) . . ?
C4_5 C2_5 C3_5 110.8(8) . . ?
C1_5 C2_5 C3_5 108.7(8) . . ?
C53A O1_6 C1_6 118.2(7) . . ?
O1_6 C1_6 C2_6 109.9(8) . . ?
C3_6 C2_6 C1_6 107.6(12) . . ?
C3_6 C2_6 C4_6 112.4(10) . . ?
C1_6 C2_6 C4_6 114.7(11) . . ?
C2_6 C3_6 C6_6 115.6(15) . . ?
C5_6 C4_6 C2_6 107.6(15) . . ?
C62A O1_7 C1_7 114.1(10) . . ?
O1_7 C1_7 C2_7 113.3(12) . . ?
C1_7 C2_7 C4_7 108.3(17) . . ?
C1_7 C2_7 C3_7 101.6(18) . . ?
C4_7 C2_7 C3_7 110.4(12) . . ?
C71A O1_8 C1_8 117.3(6) . . ?
O1_8 C1_8 C2_8 107.5(6) . . ?
C3_8 C2_8 C1_8 112.1(8) . . ?
C3_8 C2_8 C4_8 111.0(8) . . ?
C1_8 C2_8 C4_8 106.4(8) . . ?
C80A O1_9 C1_9 129.3(18) . . ?
O1_9 C1_9 C2_9 114.6(17) . . ?
C4_9 C2_9 C1_9 118.3(13) . . ?
C4_9 C2_9 C3_9 111.5(13) . . ?
C1_9 C2_9 C3_9 123(3) . . ?
C89A O1_10 C1_10 119.3(8) . . ?
O1_10 C1_10 C2_10 110.3(9) . . ?
C4'_10 C2_10 C1_10 110.5(15) . . ?
C4_10 C2_10 C1_10 111.8(11) . . ?
C4'_10 C2_10 C3_10 114.6(17) . . ?
C4_10 C2_10 C3_10 110.6(10) . . ?
C1_10 C2_10 C3_10 114.1(11) . . ?
C6D O1_11 C1_11 121.6(7) . . ?
O1_11 C1_11 C2_11 109.2(9) . . ?
C4_11 C2_11 C3_11 109.4(9) . . ?
C4_11 C2_11 C1_11 113.1(12) . . ?
C3_11 C2_11 C1_11 117.8(10) . . ?
C15D O1_12 C1_12 118.3(6) . . ?
O1_12 C1_12 C2_12 106.8(6) . . ?
C3_12 C2_12 C1_12 110.3(9) . . ?
C3_12 C2_12 C4_12 111.2(8) . . ?
C1_12 C2_12 C4_12 113.2(9) . . ?
C24D O1_13 C1_13 119.1(9) . . ?
O1_13 C1_13 C2_13 106.6(14) . . ?
C3_13 C2_13 C4_13 116.2(12) . . ?
C3_13 C2_13 C1_13 118.1(18) . . ?
C4_13 C2_13 C1_13 95.5(17) . . ?
C33D O1_14 C1_14 117.6(6) . . ?
O1_14 C1_14 C2_14 108.9(5) . . ?
C1_14 C2_14 C4_14 108.3(6) . . ?
C1_14 C2_14 C3_14 113.7(6) . . ?
C4_14 C2_14 C3_14 111.8(6) . . ?
C42D O1_15 C1_15 117.5(5) . . ?
O1_15 C1_15 C2_15 110.9(6) . . ?
C1_15 C2_15 C3_15 110.3(7) . . ?
C1_15 C2_15 C4_15 108.9(7) . . ?
C3_15 C2_15 C4_15 114.6(7) . . ?
C53D O1_16 C1_16 117.9(7) . . ?
O1_16 C1_16 C2_16 111.2(7) . . ?
C3_16 C2_16 C1_16 110.5(8) . . ?
C3_16 C2_16 C4_16 112.6(7) . . ?
C1_16 C2_16 C4_16 110.0(7) . . ?
C2_16 C3_16 C6_16 113.8(10) . . ?
C5_16 C4_16 C2_16 116.2(9) . . ?
C62D O1_17 C1_17 123.3(9) . . ?
O1_17 C1_17 C2_17 102.9(10) . . ?
C1_17 C2_17 C4_17 97.5(13) . . ?
C1_17 C2_17 C3_17 114.1(12) . . ?
C4_17 C2_17 C3_17 112.6(12) . . ?
C71D O1_18 C1_18 123.3(10) . . ?
O1_18 C1_18 C2_18 115.0(12) . . ?
C3_18 C2_18 C1_18 113.9(17) . . ?
C3_18 C2_18 C4_18 109.8(11) . . ?
C1_18 C2_18 C4_18 111.8(14) . . ?
C80D O1_19 C1_19 117.4(12) . . ?
O1_19 C1_19 C2_19 106.8(8) . . ?
C3_19 C2_19 C4_19 111.7(10) . . ?
C3_19 C2_19 C1_19 106.9(10) . . ?
C4_19 C2_19 C1_19 112.7(12) . . ?
C89D O1_20 C1_20 115.8(8) . . ?
O1_20 C1_20 C2_20 108.1(8) . . ?
C1_20 C2_20 C4_20 112.3(10) . . ?
C1_20 C2_20 C3_20 109.7(9) . . ?
C4_20 C2_20 C3_20 111.1(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
C9A C1A C2A C3A 0.1(13) . . . . ?
N1A C1A C2A C3A -179.4(8) . . . . ?
C1A C2A C3A C4A 0.2(15) . . . . ?
C2A C3A C4A C5A -1.6(15) . . . . ?
C3A C4A C5A C9A 2.8(12) . . . . ?
C3A C4A C5A C6A -175.9(8) . . . . ?
C9A C5A C6A O1_1 -178.8(7) . . . . ?
C4A C5A C6A O1_1 -0.1(11) . . . . ?
C9A C5A C6A C7A -0.2(11) . . . . ?
C4A C5A C6A C7A 178.4(7) . . . . ?
O1_1 C6A C7A C8A -178.5(7) . . . . ?
C5A C6A C7A C8A 3.0(10) . . . . ?
C6A C7A C8A N2A -1.8(11) . . . . ?
C6A C7A C8A C1B 175.4(6) . . . . ?
C6A C5A C9A N2A -4.2(11) . . . . ?
C4A C5A C9A N2A 177.1(7) . . . . ?
C6A C5A C9A C1A 176.3(7) . . . . ?
C4A C5A C9A C1A -2.4(11) . . . . ?
C2A C1A C9A N2A -178.5(8) . . . . ?
N1A C1A C9A N2A 0.9(11) . . . . ?
C2A C1A C9A C5A 1.1(11) . . . . ?
N1A C1A C9A C5A -179.5(7) . . . . ?
N1B C10A C11A C12A 173.7(6) . . . . ?
C18A C10A C11A C12A -3.9(9) . . . . ?
C10A C11A C12A C13A 1.2(9) . . . . ?
C11A C12A C13A C14A 1.0(10) . . . . ?
C12A C13A C14A C18A -0.4(9) . . . . ?
C12A C13A C14A C15A -179.2(6) . . . . ?
C13A C14A C15A O1_2 -0.6(9) . . . . ?
C18A C14A C15A O1_2 -179.4(5) . . . . ?
C13A C14A C15A C16A 179.5(6) . . . . ?
C18A C14A C15A C16A 0.7(9) . . . . ?
O1_2 C15A C16A C17A -178.1(6) . . . . ?
C14A C15A C16A C17A 1.8(9) . . . . ?
C15A C16A C17A N3A -1.7(10) . . . . ?
C15A C16A C17A C2B 174.8(6) . . . . ?
C11A C10A C18A N3A -175.3(5) . . . . ?
N1B C10A C18A N3A 6.9(7) . . . . ?
C11A C10A C18A C14A 4.4(9) . . . . ?
N1B C10A C18A C14A -173.4(5) . . . . ?
C13A C14A C18A N3A 177.4(5) . . . . ?
C15A C14A C18A N3A -3.7(9) . . . . ?
C13A C14A C18A C10A -2.3(9) . . . . ?
C15A C14A C18A C10A 176.6(5) . . . . ?
N2B C19A C20A C21A 174.4(6) . . . . ?
C27A C19A C20A C21A -1.5(10) . . . . ?
C19A C20A C21A C22A 0.0(10) . . . . ?
C20A C21A C22A C23A 1.1(11) . . . . ?
C21A C22A C23A C24A 179.4(7) . . . . ?
C21A C22A C23A C27A -0.6(10) . . . . ?
C22A C23A C24A C25A -179.7(7) . . . . ?
C27A C23A C24A C25A 0.3(10) . . . . ?
C22A C23A C24A O1_3 1.3(10) . . . . ?
C27A C23A C24A O1_3 -178.6(6) . . . . ?
O1_3 C24A C25A C26A 180.0(6) . . . . ?
C23A C24A C25A C26A 1.1(10) . . . . ?
C24A C25A C26A N4A -3.1(10) . . . . ?
C24A C25A C26A C3B 178.0(6) . . . . ?
C20A C19A C27A N4A -178.8(6) . . . . ?
N2B C19A C27A N4A 4.9(8) . . . . ?
C20A C19A C27A C23A 1.9(9) . . . . ?
N2B C19A C27A C23A -174.4(5) . . . . ?
C22A C23A C27A N4A 179.9(6) . . . . ?
C24A C23A C27A N4A -0.2(9) . . . . ?
C22A C23A C27A C19A -0.8(9) . . . . ?
C24A C23A C27A C19A 179.2(6) . . . . ?
N3B C28A C29A C30A 176.0(7) . . . . ?
C36A C28A C29A C30A -6.1(11) . . . . ?
C28A C29A C30A C31A 0.9(14) . . . . ?
C29A C30A C31A C32A 2.1(14) . . . . ?
C30A C31A C32A C36A 0.5(13) . . . . ?
C30A C31A C32A C33A -179.9(8) . . . . ?
C31A C32A C33A C34A -177.4(8) . . . . ?
C36A C32A C33A C34A 2.2(10) . . . . ?
C31A C32A C33A O1_4 5.0(11) . . . . ?
C36A C32A C33A O1_4 -175.4(6) . . . . ?
O1_4 C33A C34A C35A 178.3(7) . . . . ?
C32A C33A C34A C35A 1.2(11) . . . . ?
C33A C34A C35A N5A -3.5(10) . . . . ?
C33A C34A C35A C4B 176.6(6) . . . . ?
C31A C32A C36A N5A 175.6(7) . . . . ?
C33A C32A C36A N5A -4.0(10) . . . . ?
C31A C32A C36A C28A -5.6(10) . . . . ?
C33A C32A C36A C28A 174.7(6) . . . . ?
C29A C28A C36A N5A -172.7(6) . . . . ?
N3B C28A C36A N5A 5.4(8) . . . . ?
C29A C28A C36A C32A 8.4(10) . . . . ?
N3B C28A C36A C32A -173.4(5) . . . . ?
N4B C37A C38A C39A 174.8(6) . . . . ?
C45A C37A C38A C39A -3.5(9) . . . . ?
C37A C38A C39A C40A -0.1(11) . . . . ?
C38A C39A C40A C41A 2.7(12) . . . . ?
C39A C40A C41A C45A -1.7(11) . . . . ?
C39A C40A C41A C42A -179.8(7) . . . . ?
C40A C41A C42A O1_5 1.1(10) . . . . ?
C45A C41A C42A O1_5 -176.9(5) . . . . ?
C40A C41A C42A C43A -178.7(6) . . . . ?
C45A C41A C42A C43A 3.2(9) . . . . ?
O1_5 C42A C43A C44A 178.8(6) . . . . ?
C41A C42A C43A C44A -1.4(9) . . . . ?
C42A C43A C44A N6A -1.0(9) . . . . ?
C42A C43A C44A C46A 175.9(6) . . . . ?
N4B C37A C45A N6A 5.4(8) . . . . ?
C38A C37A C45A N6A -176.2(5) . . . . ?
N4B C37A C45A C41A -174.0(5) . . . . ?
C38A C37A C45A C41A 4.4(9) . . . . ?
C40A C41A C45A N6A 178.8(6) . . . . ?
C42A C41A C45A N6A -3.0(9) . . . . ?
C40A C41A C45A C37A -1.8(9) . . . . ?
C42A C41A C45A C37A 176.4(6) . . . . ?
N6A C44A C46A C47A 6.4(9) . . . . ?
C43A C44A C46A C47A -170.7(6) . . . . ?
C44A C46A C47A C48A -178.4(6) . . . . ?
C46A C47A C48A C49A 8.7(10) . . . . ?
C46A C47A C48A C56A -176.8(6) . . . . ?
C56A C48A C49A C50A 2.8(10) . . . . ?
C47A C48A C49A C50A 177.3(6) . . . . ?
C48A C49A C50A C51A -6.0(12) . . . . ?
C49A C50A C51A C52A 5.6(13) . . . . ?
C50A C51A C52A C53A 178.6(8) . . . . ?
C50A C51A C52A C56A -2.1(12) . . . . ?
C51A C52A C53A O1_6 2.4(12) . . . . ?
C56A C52A C53A O1_6 -176.9(7) . . . . ?
C51A C52A C53A C54A -178.1(8) . . . . ?
C56A C52A C53A C54A 2.5(12) . . . . ?
O1_6 C53A C54A C55A -178.6(8) . . . . ?
C52A C53A C54A C55A 2.1(13) . . . . ?
C53A C54A C55A N7A -3.9(13) . . . . ?
C53A C54A C55A C5B 175.6(8) . . . . ?
C51A C52A C56A N7A 174.7(7) . . . . ?
C53A C52A C56A N7A -5.9(10) . . . . ?
C51A C52A C56A C48A -0.9(11) . . . . ?
C53A C52A C56A C48A 178.5(7) . . . . ?
C49A C48A C56A N7A -175.2(6) . . . . ?
C47A C48A C56A N7A 10.0(9) . . . . ?
C49A C48A C56A C52A 0.5(9) . . . . ?
C47A C48A C56A C52A -174.3(6) . . . . ?
N5B C57A C58A C59A 175.1(7) . . . . ?
C65A C57A C58A C59A -2.5(11) . . . . ?
C57A C58A C59A C60A 0.3(12) . . . . ?
C58A C59A C60A C61A 0.8(13) . . . . ?
C59A C60A C61A C62A 179.4(8) . . . . ?
C59A C60A C61A C65A 0.2(11) . . . . ?
C60A C61A C62A O1_7 2.2(11) . . . . ?
C65A C61A C62A O1_7 -178.7(6) . . . . ?
C60A C61A C62A C63A -178.0(7) . . . . ?
C65A C61A C62A C63A 1.2(10) . . . . ?
O1_7 C62A C63A C64A -178.1(7) . . . . ?
C61A C62A C63A C64A 2.1(11) . . . . ?
C62A C63A C64A N8A -2.3(11) . . . . ?
C62A C63A C64A C6B 173.8(7) . . . . ?
C58A C57A C65A N8A -173.6(6) . . . . ?
N5B C57A C65A N8A 8.6(9) . . . . ?
C58A C57A C65A C61A 3.6(10) . . . . ?
N5B C57A C65A C61A -174.3(6) . . . . ?
C60A C61A C65A N8A 174.7(6) . . . . ?
C62A C61A C65A N8A -4.5(9) . . . . ?
C60A C61A C65A C57A -2.4(10) . . . . ?
C62A C61A C65A C57A 178.4(6) . . . . ?
N6B C66A C67A C68A 174.7(6) . . . . ?
C74A C66A C67A C68A -2.8(9) . . . . ?
C66A C67A C68A C69A -0.7(10) . . . . ?
C67A C68A C69A C70A 0.2(10) . . . . ?
C68A C69A C70A C74A 3.7(10) . . . . ?
C68A C69A C70A C71A 179.9(7) . . . . ?
C69A C70A C71A C72A -175.4(7) . . . . ?
C74A C70A C71A C72A 0.9(10) . . . . ?
C69A C70A C71A O1_8 6.3(10) . . . . ?
C74A C70A C71A O1_8 -177.4(6) . . . . ?
O1_8 C71A C72A C73A 177.8(6) . . . . ?
C70A C71A C72A C73A -0.3(11) . . . . ?
C71A C72A C73A N9A -1.1(11) . . . . ?
C71A C72A C73A C7B 179.5(7) . . . . ?
C69A C70A C74A N9A 176.2(6) . . . . ?
C71A C70A C74A N9A -0.2(10) . . . . ?
C69A C70A C74A C66A -7.0(10) . . . . ?
C71A C70A C74A C66A 176.6(6) . . . . ?
C67A C66A C74A N9A -176.5(6) . . . . ?
N6B C66A C74A N9A 5.7(8) . . . . ?
C67A C66A C74A C70A 6.5(9) . . . . ?
N6B C66A C74A C70A -171.2(6) . . . . ?
C83A C75A C76A C77A 1.3(15) . . . . ?
N7B C75A C76A C77A -177.6(10) . . . . ?
C75A C76A C77A C78A -9(2) . . . . ?
C76A C77A C78A C79A 11(3) . . . . ?
C77A C78A C79A C80A 176.0(15) . . . . ?
C77A C78A C79A C83A -5(2) . . . . ?
C83A C79A C80A O1_9 -175.7(11) . . . . ?
C78A C79A C80A O1_9 3(2) . . . . ?
C83A C79A C80A C81A 4.0(19) . . . . ?
C78A C79A C80A C81A -176.9(11) . . . . ?
C79A C80A C81A C82A 0.8(17) . . . . ?
O1_9 C80A C81A C82A -179.5(12) . . . . ?
C80A C81A C82A N10A -5.0(14) . . . . ?
C80A C81A C82A C8B 176.7(9) . . . . ?
C76A C75A C83A N10A -173.8(8) . . . . ?
N7B C75A C83A N10A 5.2(11) . . . . ?
C76A C75A C83A C79A 3.8(13) . . . . ?
N7B C75A C83A C79A -177.2(8) . . . . ?
C80A C79A C83A N10A -5.5(16) . . . . ?
C78A C79A C83A N10A 175.4(10) . . . . ?
C80A C79A C83A C75A 177.1(11) . . . . ?
C78A C79A C83A C75A -2.1(14) . . . . ?
N8B C84A C85A C86A 175.2(8) . . . . ?
C92A C84A C85A C86A -4.2(11) . . . . ?
C84A C85A C86A C87A 0.6(14) . . . . ?
C85A C86A C87A C88A 1.5(14) . . . . ?
C86A C87A C88A C92A 0.4(12) . . . . ?
C86A C87A C88A C89A -179.9(8) . . . . ?
C87A C88A C89A O1_10 3.8(11) . . . . ?
C92A C88A C89A O1_10 -176.5(7) . . . . ?
C87A C88A C89A C90A -175.3(7) . . . . ?
C92A C88A C89A C90A 4.3(11) . . . . ?
O1_10 C89A C90A C91A 177.4(7) . . . . ?
C88A C89A C90A C91A -3.5(11) . . . . ?
C89A C90A C91A N11A 0.1(11) . . . . ?
C89A C90A C91A C93A 178.3(7) . . . . ?
C87A C88A C92A N11A 177.8(7) . . . . ?
C89A C88A C92A N11A -1.9(11) . . . . ?
C87A C88A C92A C84A -4.4(11) . . . . ?
C89A C88A C92A C84A 175.9(7) . . . . ?
N8B C84A C92A N11A 4.6(10) . . . . ?
C85A C84A C92A N11A -175.9(6) . . . . ?
N8B C84A C92A C88A -173.4(7) . . . . ?
C85A C84A C92A C88A 6.1(11) . . . . ?
N11A C91A C93A O3A -172.5(8) . . . . ?
C90A C91A C93A O3A 9.2(12) . . . . ?
N11A C91A C93A O4A 4.4(10) . . . . ?
C90A C91A C93A O4A -173.9(6) . . . . ?
C2A C1A N1A O2A -55.7(12) . . . . ?
C9A C1A N1A O2A 124.9(10) . . . . ?
C2A C1A N1A O1A 122.2(9) . . . . ?
C9A C1A N1A O1A -57.2(11) . . . . ?
C7A C8A N2A C9A -2.4(10) . . . . ?
C1B C8A N2A C9A -179.7(6) . . . . ?
C5A C9A N2A C8A 5.5(11) . . . . ?
C1A C9A N2A C8A -175.0(7) . . . . ?
C16A C17A N3A C18A -1.0(9) . . . . ?
C2B C17A N3A C18A -177.6(5) . . . . ?
C10A C18A N3A C17A -176.4(5) . . . . ?
C14A C18A N3A C17A 3.8(8) . . . . ?
C25A C26A N4A C27A 3.3(9) . . . . ?
C3B C26A N4A C27A -177.8(5) . . . . ?
C19A C27A N4A C26A 179.1(6) . . . . ?
C23A C27A N4A C26A -1.6(9) . . . . ?
C34A C35A N5A C36A 1.9(9) . . . . ?
C4B C35A N5A C36A -178.2(5) . . . . ?
C32A C36A N5A C35A 2.1(9) . . . . ?
C28A C36A N5A C35A -176.7(6) . . . . ?
C43A C44A N6A C45A 1.2(8) . . . . ?
C46A C44A N6A C45A -175.7(5) . . . . ?
C37A C45A N6A C44A -178.6(5) . . . . ?
C41A C45A N6A C44A 0.8(8) . . . . ?
C54A C55A N7A C56A 0.7(11) . . . . ?
C5B C55A N7A C56A -178.9(6) . . . . ?
C52A C56A N7A C55A 4.4(10) . . . . ?
C48A C56A N7A C55A -179.9(6) . . . . ?
C63A C64A N8A C65A -0.9(10) . . . . ?
C6B C64A N8A C65A -177.2(5) . . . . ?
C57A C65A N8A C64A -178.5(6) . . . . ?
C61A C65A N8A C64A 4.3(9) . . . . ?
C72A C73A N9A C74A 1.7(10) . . . . ?
C7B C73A N9A C74A -178.8(6) . . . . ?
C70A C74A N9A C73A -1.1(10) . . . . ?
C66A C74A N9A C73A -177.9(6) . . . . ?
C81A C82A N10A C83A 3.9(12) . . . . ?
C8B C82A N10A C83A -178.0(7) . . . . ?
C75A C83A N10A C82A 179.0(7) . . . . ?
C79A C83A N10A C82A 1.5(12) . . . . ?
C90A C91A N11A C92A 2.4(10) . . . . ?
C93A C91A N11A C92A -175.7(6) . . . . ?
C88A C92A N11A C91A -1.4(10) . . . . ?
C84A C92A N11A C91A -179.4(6) . . . . ?
O3A C93A O4A C94A -6.6(12) . . . . ?
C91A C93A O4A C94A 176.5(7) . . . . ?
N2A C8A C1B O1B -156.8(7) . . . . ?
C7A C8A C1B O1B 25.7(10) . . . . ?
N2A C8A C1B N1B 22.9(8) . . . . ?
C7A C8A C1B N1B -154.6(6) . . . . ?
N3A C17A C2B O2B -160.3(6) . . . . ?
C16A C17A C2B O2B 22.9(10) . . . . ?
N3A C17A C2B N2B 18.4(8) . . . . ?
C16A C17A C2B N2B -158.4(6) . . . . ?
N4A C26A C3B O3B -170.0(6) . . . . ?
C25A C26A C3B O3B 9.0(10) . . . . ?
N4A C26A C3B N3B 13.7(8) . . . . ?
C25A C26A C3B N3B -167.4(6) . . . . ?
N5A C35A C4B O4B -170.7(6) . . . . ?
C34A C35A C4B O4B 9.2(9) . . . . ?
N5A C35A C4B N4B 13.3(8) . . . . ?
C34A C35A C4B N4B -166.8(5) . . . . ?
N7A C55A C5B O5B -168.5(7) . . . . ?
C54A C55A C5B O5B 11.9(11) . . . . ?
N7A C55A C5B N5B 12.3(9) . . . . ?
C54A C55A C5B N5B -167.3(7) . . . . ?
C63A C64A C6B O6B 17.1(10) . . . . ?
N8A C64A C6B O6B -166.5(6) . . . . ?
C63A C64A C6B N6B -162.7(6) . . . . ?
N8A C64A C6B N6B 13.8(8) . . . . ?
N9A C73A C7B O7B -171.7(8) . . . . ?
C72A C73A C7B O7B 7.7(12) . . . . ?
N9A C73A C7B N7B 14.9(10) . . . . ?
C72A C73A C7B N7B -165.7(7) . . . . ?
N10A C82A C8B O8B -165.3(8) . . . . ?
C81A C82A C8B O8B 13.0(12) . . . . ?
N10A C82A C8B N8B 16.6(10) . . . . ?
C81A C82A C8B N8B -165.0(7) . . . . ?
O1B C1B N1B C10A 3.6(12) . . . . ?
C8A C1B N1B C10A -176.1(6) . . . . ?
C11A C10A N1B C1B 6.4(11) . . . . ?
C18A C10A N1B C1B -175.9(7) . . . . ?
O2B C2B N2B C19A 11.1(11) . . . . ?
C17A C2B N2B C19A -167.6(6) . . . . ?
C20A C19A N2B C2B -1.8(11) . . . . ?
C27A C19A N2B C2B 174.4(6) . . . . ?
O3B C3B N3B C28A 12.1(11) . . . . ?
C26A C3B N3B C28A -171.8(6) . . . . ?
C29A C28A N3B C3B -1.4(11) . . . . ?
C36A C28A N3B C3B -179.3(6) . . . . ?
C45A C37A N4B C4B 176.6(6) . . . . ?
C38A C37A N4B C4B -1.6(10) . . . . ?
O4B C4B N4B C37A 12.8(10) . . . . ?
C35A C4B N4B C37A -171.1(6) . . . . ?
O5B C5B N5B C57A 4.5(12) . . . . ?
C55A C5B N5B C57A -176.3(6) . . . . ?
C58A C57A N5B C5B 4.3(11) . . . . ?
C65A C57A N5B C5B -177.9(7) . . . . ?
O6B C6B N6B C66A 6.8(11) . . . . ?
C64A C6B N6B C66A -173.5(6) . . . . ?
C67A C66A N6B C6B 2.2(11) . . . . ?
C74A C66A N6B C6B 179.7(6) . . . . ?
O7B C7B N7B C75A 10.3(14) . . . . ?
C73A C7B N7B C75A -176.3(7) . . . . ?
C76A C75A N7B C7B 0.1(13) . . . . ?
C83A C75A N7B C7B -178.9(8) . . . . ?
C92A C84A N8B C8B -178.0(7) . . . . ?
C85A C84A N8B C8B 2.6(13) . . . . ?
O8B C8B N8B C84A 9.8(13) . . . . ?
C82A C8B N8B C84A -172.2(7) . . . . ?
C9D C1D C2D C3D 0.0 . . . . ?
N1D C1D C2D C3D 167.8(6) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C9D 0.0 . . . . ?
C3D C4D C5D C6D 180.0 . . . . ?
C4D C5D C9D N2D 180.0 . . . . ?
C6D C5D C9D N2D 0.0 . . . . ?
C4D C5D C9D C1D 0.0 . . . . ?
C6D C5D C9D C1D 180.0 . . . . ?
C2D C1D C9D C5D 0.0 . . . . ?
N1D C1D C9D C5D -167.5(6) . . . . ?
C2D C1D C9D N2D 180.0 . . . . ?
N1D C1D C9D N2D 12.5(6) . . . . ?
C5D C9D N2D C8D 0.0 . . . . ?
C1D C9D N2D C8D 180.0 . . . . ?
C9D N2D C8D C7D 0.0 . . . . ?
C9D N2D C8D C1E -178.1(6) . . . . ?
N2D C8D C7D C6D 0.0 . . . . ?
C1E C8D C7D C6D 178.0(6) . . . . ?
C8D C7D C6D O1_11 -172.1(10) . . . . ?
C8D C7D C6D C5D 0.0 . . . . ?
C9D C5D C6D O1_11 172.7(10) . . . . ?
C4D C5D C6D O1_11 -7.3(10) . . . . ?
C9D C5D C6D C7D 0.0 . . . . ?
C4D C5D C6D C7D 180.0 . . . . ?
N1E C10D C11D C12D 174.5(5) . . . . ?
C18D C10D C11D C12D -3.2(8) . . . . ?
C10D C11D C12D C13D 2.0(9) . . . . ?
C11D C12D C13D C14D -0.9(9) . . . . ?
C12D C13D C14D C18D 0.9(9) . . . . ?
C12D C13D C14D C15D -178.8(6) . . . . ?
C13D C14D C15D C16D 176.6(6) . . . . ?
C18D C14D C15D C16D -3.2(8) . . . . ?
C13D C14D C15D O1_12 -2.4(9) . . . . ?
C18D C14D C15D O1_12 177.9(5) . . . . ?
O1_12 C15D C16D C17D -175.6(6) . . . . ?
C14D C15D C16D C17D 5.5(9) . . . . ?
C15D C16D C17D N3D -3.8(9) . . . . ?
C15D C16D C17D C2E 173.1(6) . . . . ?
C13D C14D C18D N3D 178.9(5) . . . . ?
C15D C14D C18D N3D -1.4(8) . . . . ?
C13D C14D C18D C10D -2.0(8) . . . . ?
C15D C14D C18D C10D 177.8(5) . . . . ?
C11D C10D C18D N3D -177.6(5) . . . . ?
N1E C10D C18D N3D 4.5(7) . . . . ?
C11D C10D C18D C14D 3.2(8) . . . . ?
N1E C10D C18D C14D -174.7(5) . . . . ?
N2E C19D C20D C21D 177.2(7) . . . . ?
C27D C19D C20D C21D 0.1(10) . . . . ?
C19D C20D C21D C22D -2.0(12) . . . . ?
C20D C21D C22D C23D 1.5(12) . . . . ?
C21D C22D C23D C24D -176.7(8) . . . . ?
C21D C22D C23D C27D 0.8(11) . . . . ?
C22D C23D C24D O1_13 -1.2(13) . . . . ?
C27D C23D C24D O1_13 -178.7(8) . . . . ?
C22D C23D C24D C25D -179.7(9) . . . . ?
C27D C23D C24D C25D 2.7(13) . . . . ?
O1_13 C24D C25D C26D -179.0(9) . . . . ?
C23D C24D C25D C26D -0.5(15) . . . . ?
C24D C25D C26D N4D 0.2(16) . . . . ?
C24D C25D C26D C3E 175.6(9) . . . . ?
N2E C19D C27D N4D 4.7(9) . . . . ?
C20D C19D C27D N4D -177.8(6) . . . . ?
N2E C19D C27D C23D -175.3(6) . . . . ?
C20D C19D C27D C23D 2.2(10) . . . . ?
C24D C23D C27D N4D -5.0(11) . . . . ?
C22D C23D C27D N4D 177.4(7) . . . . ?
C24D C23D C27D C19D 175.1(7) . . . . ?
C22D C23D C27D C19D -2.6(10) . . . . ?
N3E C28D C29D C30D 172.8(7) . . . . ?
C36D C28D C29D C30D -2.0(11) . . . . ?
C28D C29D C30D C31D -2.0(12) . . . . ?
C29D C30D C31D C32D 3.7(11) . . . . ?
C30D C31D C32D C36D -1.3(10) . . . . ?
C30D C31D C32D C33D 179.9(7) . . . . ?
C36D C32D C33D C34D 5.2(9) . . . . ?
C31D C32D C33D C34D -176.0(6) . . . . ?
C36D C32D C33D O1_14 -173.3(5) . . . . ?
C31D C32D C33D O1_14 5.5(9) . . . . ?
O1_14 C33D C34D C35D 175.0(5) . . . . ?
C32D C33D C34D C35D -3.4(9) . . . . ?
C33D C34D C35D N5D 0.1(9) . . . . ?
C33D C34D C35D C4E -180.0(5) . . . . ?
C33D C32D C36D N5D -4.1(9) . . . . ?
C31D C32D C36D N5D 177.1(6) . . . . ?
C33D C32D C36D C28D 176.3(6) . . . . ?
C31D C32D C36D C28D -2.5(9) . . . . ?
C29D C28D C36D N5D -175.5(6) . . . . ?
N3E C28D C36D N5D 9.3(8) . . . . ?
C29D C28D C36D C32D 4.2(10) . . . . ?
N3E C28D C36D C32D -171.1(5) . . . . ?
N4E C37D C38D C39D 175.9(6) . . . . ?
C45D C37D C38D C39D -2.5(10) . . . . ?
C37D C38D C39D C40D 1.4(11) . . . . ?
C38D C39D C40D C41D 1.2(12) . . . . ?
C39D C40D C41D C45D -2.5(11) . . . . ?
C39D C40D C41D C42D 177.8(7) . . . . ?
C40D C41D C42D O1_15 -3.3(10) . . . . ?
C45D C41D C42D O1_15 177.0(6) . . . . ?
C40D C41D C42D C43D -179.8(7) . . . . ?
C45D C41D C42D C43D 0.5(9) . . . . ?
O1_15 C42D C43D C44D -175.2(6) . . . . ?
C41D C42D C43D C44D 0.9(10) . . . . ?
C42D C43D C44D N6D -2.8(10) . . . . ?
C42D C43D C44D C46D 175.5(6) . . . . ?
C40D C41D C45D N6D 180.0(6) . . . . ?
C42D C41D C45D N6D -0.3(9) . . . . ?
C40D C41D C45D C37D 1.3(9) . . . . ?
C42D C41D C45D C37D -178.9(6) . . . . ?
C38D C37D C45D N6D -177.6(6) . . . . ?
N4E C37D C45D N6D 3.8(8) . . . . ?
C38D C37D C45D C41D 1.2(9) . . . . ?
N4E C37D C45D C41D -177.5(5) . . . . ?
N6D C44D C46D C47D 10.3(11) . . . . ?
C43D C44D C46D C47D -168.0(7) . . . . ?
C44D C46D C47D C48D 176.4(8) . . . . ?
C46D C47D C48D C49D 10.1(15) . . . . ?
C46D C47D C48D C56D -174.5(9) . . . . ?
C56D C48D C49D C50D 1.2(16) . . . . ?
C47D C48D C49D C50D 176.7(10) . . . . ?
C48D C49D C50D C51D 2(2) . . . . ?
C49D C50D C51D C52D -4(2) . . . . ?
C50D C51D C52D C53D 179.7(14) . . . . ?
C50D C51D C52D C56D 4(2) . . . . ?
C56D C52D C53D O1_16 177.6(10) . . . . ?
C51D C52D C53D O1_16 1.6(19) . . . . ?
C56D C52D C53D C54D -3.2(19) . . . . ?
C51D C52D C53D C54D -179.3(12) . . . . ?
O1_16 C53D C54D C55D -174.8(10) . . . . ?
C52D C53D C54D C55D 6.1(18) . . . . ?
C53D C54D C55D N7D -5.1(17) . . . . ?
C53D C54D C55D C5E 172.4(10) . . . . ?
C49D C48D C56D N7D -177.4(9) . . . . ?
C47D C48D C56D N7D 7.0(14) . . . . ?
C49D C48D C56D C52D -1.4(15) . . . . ?
C47D C48D C56D C52D -177.1(9) . . . . ?
C53D C52D C56D N7D -1.2(17) . . . . ?
C51D C52D C56D N7D 175.0(10) . . . . ?
C53D C52D C56D C48D -177.2(11) . . . . ?
C51D C52D C56D C48D -0.9(17) . . . . ?
C65D C57D C58D C59D -3.4(10) . . . . ?
N5E C57D C58D C59D 176.3(6) . . . . ?
C57D C58D C59D C60D -0.5(11) . . . . ?
C58D C59D C60D C61D 1.7(11) . . . . ?
C59D C60D C61D C65D 1.0(10) . . . . ?
C59D C60D C61D C62D -179.8(7) . . . . ?
C65D C61D C62D O1_17 -176.7(6) . . . . ?
C60D C61D C62D O1_17 4.1(10) . . . . ?
C65D C61D C62D C63D 2.9(10) . . . . ?
C60D C61D C62D C63D -176.4(6) . . . . ?
C61D C62D C63D C64D 1.6(10) . . . . ?
O1_17 C62D C63D C64D -178.8(6) . . . . ?
C62D C63D C64D N8D -5.5(10) . . . . ?
C62D C63D C64D C6E 174.6(6) . . . . ?
C60D C61D C65D C57D -4.7(10) . . . . ?
C62D C61D C65D C57D 176.0(6) . . . . ?
C60D C61D C65D N8D 174.7(6) . . . . ?
C62D C61D C65D N8D -4.6(10) . . . . ?
C58D C57D C65D C61D 5.9(10) . . . . ?
N5E C57D C65D C61D -173.8(6) . . . . ?
C58D C57D C65D N8D -173.6(6) . . . . ?
N5E C57D C65D N8D 6.7(9) . . . . ?
N6E C66D C67D C68D 175.3(7) . . . . ?
C74D C66D C67D C68D -2.2(12) . . . . ?
C66D C67D C68D C69D -1.2(13) . . . . ?
C67D C68D C69D C70D 3.7(14) . . . . ?
C68D C69D C70D C74D -2.9(14) . . . . ?
C68D C69D C70D C71D -178.4(9) . . . . ?
C74D C70D C71D O1_18 -172.2(9) . . . . ?
C69D C70D C71D O1_18 3.3(15) . . . . ?
C74D C70D C71D C72D 9.4(15) . . . . ?
C69D C70D C71D C72D -175.1(10) . . . . ?
O1_18 C71D C72D C73D 177.6(12) . . . . ?
C70D C71D C72D C73D -4.3(18) . . . . ?
C71D C72D C73D N9D -3.1(18) . . . . ?
C71D C72D C73D C7E 179.3(11) . . . . ?
C67D C66D C74D N9D -173.7(7) . . . . ?
N6E C66D C74D N9D 8.5(11) . . . . ?
C67D C66D C74D C70D 3.0(12) . . . . ?
N6E C66D C74D C70D -174.8(7) . . . . ?
C69D C70D C74D N9D 176.2(8) . . . . ?
C71D C70D C74D N9D -8.2(14) . . . . ?
C69D C70D C74D C66D -0.4(13) . . . . ?
C71D C70D C74D C66D 175.2(9) . . . . ?
N7E C75D C76D C77D 174.3(9) . . . . ?
C83D C75D C76D C77D -1.8(14) . . . . ?
C75D C76D C77D C78D -2.0(18) . . . . ?
C76D C77D C78D C79D 4(2) . . . . ?
C77D C78D C79D C80D 177.4(11) . . . . ?
C77D C78D C79D C83D -1.5(18) . . . . ?
C78D C79D C80D C81D -177.8(10) . . . . ?
C83D C79D C80D C81D 1.1(14) . . . . ?
C78D C79D C80D O1_19 5.8(15) . . . . ?
C83D C79D C80D O1_19 -175.3(7) . . . . ?
O1_19 C80D C81D C82D 176.7(7) . . . . ?
C79D C80D C81D C82D 0.6(14) . . . . ?
C80D C81D C82D N10D -3.1(12) . . . . ?
C80D C81D C82D C8E 179.0(8) . . . . ?
N7E C75D C83D N10D 6.7(12) . . . . ?
C76D C75D C83D N10D -176.9(8) . . . . ?
N7E C75D C83D C79D -172.4(8) . . . . ?
C76D C75D C83D C79D 3.9(13) . . . . ?
C78D C79D C83D N10D 178.6(9) . . . . ?
C80D C79D C83D N10D -0.4(13) . . . . ?
C78D C79D C83D C75D -2.3(14) . . . . ?
C80D C79D C83D C75D 178.7(8) . . . . ?
N8E C84D C85D C86D 176.9(7) . . . . ?
C93D C84D C85D C86D -3.7(12) . . . . ?
C84D C85D C86D C87D 0.8(12) . . . . ?
C85D C86D C87D C88D 0.8(12) . . . . ?
C86D C87D C88D C93D 0.7(12) . . . . ?
C86D C87D C88D C89D -179.0(8) . . . . ?
C87D C88D C89D C90D -177.6(8) . . . . ?
C93D C88D C89D C90D 2.8(11) . . . . ?
C87D C88D C89D O1_20 1.3(11) . . . . ?
C93D C88D C89D O1_20 -178.4(7) . . . . ?
O1_20 C89D C90D C91D -177.9(7) . . . . ?
C88D C89D C90D C91D 0.9(12) . . . . ?
C89D C90D C91D N11D -7.1(13) . . . . ?
C89D C90D C91D C94D 176.5(8) . . . . ?
C87D C88D C93D N11D 179.0(7) . . . . ?
C89D C88D C93D N11D -1.3(11) . . . . ?
C87D C88D C93D C84D -3.5(11) . . . . ?
C89D C88D C93D C84D 176.1(7) . . . . ?
C85D C84D C93D N11D -177.3(7) . . . . ?
N8E C84D C93D N11D 2.2(10) . . . . ?
C85D C84D C93D C88D 5.0(11) . . . . ?
N8E C84D C93D C88D -175.6(7) . . . . ?
N11D C91D C94D O3D -173.5(9) . . . . ?
C90D C91D C94D O3D 3.1(13) . . . . ?
N11D C91D C94D O4D 9.3(11) . . . . ?
C90D C91D C94D O4D -174.0(8) . . . . ?
C2D C1D N1D O2D -123.0(6) . . . . ?
C9D C1D N1D O2D 44.7(8) . . . . ?
C2D C1D N1D O1D 51.4(7) . . . . ?
C9D C1D N1D O1D -140.9(5) . . . . ?
C16D C17D N3D C18D -0.6(9) . . . . ?
C2E C17D N3D C18D -177.6(5) . . . . ?
C14D C18D N3D C17D 3.2(8) . . . . ?
C10D C18D N3D C17D -175.9(5) . . . . ?
C25D C26D N4D C27D -2.2(13) . . . . ?
C3E C26D N4D C27D -177.6(7) . . . . ?
C19D C27D N4D C26D -175.4(7) . . . . ?
C23D C27D N4D C26D 4.6(11) . . . . ?
C34D C35D N5D C36D 1.1(8) . . . . ?
C4E C35D N5D C36D -178.8(5) . . . . ?
C32D C36D N5D C35D 1.0(8) . . . . ?
C28D C36D N5D C35D -179.4(6) . . . . ?
C43D C44D N6D C45D 2.9(9) . . . . ?
C46D C44D N6D C45D -175.3(6) . . . . ?
C41D C45D N6D C44D -1.4(9) . . . . ?
C37D C45D N6D C44D 177.3(5) . . . . ?
C54D C55D N7D C56D 0.8(15) . . . . ?
C5E C55D N7D C56D -176.8(8) . . . . ?
C48D C56D N7D C55D 178.5(9) . . . . ?
C52D C56D N7D C55D 2.4(14) . . . . ?
C63D C64D N8D C65D 4.2(10) . . . . ?
C6E C64D N8D C65D -175.9(5) . . . . ?
C61D C65D N8D C64D 1.3(9) . . . . ?
C57D C65D N8D C64D -179.3(6) . . . . ?
C72D C73D N9D C74D 4.7(15) . . . . ?
C7E C73D N9D C74D -177.6(9) . . . . ?
C66D C74D N9D C73D 177.7(8) . . . . ?
C70D C74D N9D C73D 1.0(13) . . . . ?
C75D C83D N10D C82D 178.8(7) . . . . ?
C79D C83D N10D C82D -2.1(12) . . . . ?
C81D C82D N10D C83D 3.8(11) . . . . ?
C8E C82D N10D C83D -178.2(7) . . . . ?
C90D C91D N11D C93D 8.3(12) . . . . ?
C94D C91D N11D C93D -175.3(7) . . . . ?
C88D C93D N11D C91D -4.0(11) . . . . ?
C84D C93D N11D C91D 178.5(7) . . . . ?
O3D C94D O4D C95D -3.3(16) . . . . ?
C91D C94D O4D C95D 173.8(10) . . . . ?
N2D C8D C1E O1E -162.8(5) . . . . ?
C7D C8D C1E O1E 19.2(8) . . . . ?
N2D C8D C1E N1E 16.7(7) . . . . ?
C7D C8D C1E N1E -161.3(4) . . . . ?
N3D C17D C2E O2E -169.9(6) . . . . ?
C16D C17D C2E O2E 13.0(9) . . . . ?
N3D C17D C2E N2E 14.0(8) . . . . ?
C16D C17D C2E N2E -163.1(6) . . . . ?
N4D C26D C3E O3E -167.8(9) . . . . ?
C25D C26D C3E O3E 16.5(14) . . . . ?
N4D C26D C3E N3E 15.4(11) . . . . ?
C25D C26D C3E N3E -160.3(8) . . . . ?
N5D C35D C4E O4E -175.0(6) . . . . ?
C34D C35D C4E O4E 5.1(8) . . . . ?
N5D C35D C4E N4E 4.9(8) . . . . ?
C34D C35D C4E N4E -175.0(5) . . . . ?
N7D C55D C5E O5E -165.7(8) . . . . ?
C54D C55D C5E O5E 16.5(13) . . . . ?
N7D C55D C5E N5E 17.3(11) . . . . ?
C54D C55D C5E N5E -160.4(9) . . . . ?
N8D C64D C6E O6E -164.5(7) . . . . ?
C63D C64D C6E O6E 15.4(9) . . . . ?
N8D C64D C6E N6E 16.2(8) . . . . ?
C63D C64D C6E N6E -163.9(6) . . . . ?
N9D C73D C7E O7E -167.1(11) . . . . ?
C72D C73D C7E O7E 10.7(17) . . . . ?
N9D C73D C7E N7E 13.8(13) . . . . ?
C72D C73D C7E N7E -168.4(10) . . . . ?
C81D C82D C8E O8E 9.0(12) . . . . ?
N10D C82D C8E O8E -168.9(7) . . . . ?
C81D C82D C8E N8E -166.8(7) . . . . ?
N10D C82D C8E N8E 15.3(9) . . . . ?
O1E C1E N1E C10D 3.3(11) . . . . ?
C8D C1E N1E C10D -176.2(6) . . . . ?
C11D C10D N1E C1E 5.9(9) . . . . ?
C18D C10D N1E C1E -176.2(6) . . . . ?
O2E C2E N2E C19D 4.9(11) . . . . ?
C17D C2E N2E C19D -179.2(6) . . . . ?
C20D C19D N2E C2E 9.2(11) . . . . ?
C27D C19D N2E C2E -173.5(6) . . . . ?
O3E C3E N3E C28D 11.2(14) . . . . ?
C26D C3E N3E C28D -172.1(7) . . . . ?
C29D C28D N3E C3E 2.6(12) . . . . ?
C36D C28D N3E C3E 177.7(7) . . . . ?
O4E C4E N4E C37D 5.4(10) . . . . ?
C35D C4E N4E C37D -174.5(5) . . . . ?
C38D C37D N4E C4E 8.7(10) . . . . ?
C45D C37D N4E C4E -172.8(6) . . . . ?
O5E C5E N5E C57D 3.2(13) . . . . ?
C55D C5E N5E C57D -179.9(7) . . . . ?
C58D C57D N5E C5E 3.8(11) . . . . ?
C65D C57D N5E C5E -176.5(7) . . . . ?
O6E C6E N6E C66D 4.3(12) . . . . ?
C64D C6E N6E C66D -176.5(7) . . . . ?
C67D C66D N6E C6E 3.2(12) . . . . ?
C74D C66D N6E C6E -179.2(7) . . . . ?
O7E C7E N7E C75D 4.9(19) . . . . ?
C73D C7E N7E C75D -176.0(9) . . . . ?
C76D C75D N7E C7E 8.7(16) . . . . ?
C83D C75D N7E C7E -175.1(9) . . . . ?
C85D C84D N8E C8E 4.0(13) . . . . ?
C93D C84D N8E C8E -175.3(7) . . . . ?
O8E C8E N8E C84D 8.5(12) . . . . ?
C82D C8E N8E C84D -175.6(7) . . . . ?
C5A C6A O1_1 C1_1 175.5(7) . . . . ?
C7A C6A O1_1 C1_1 -3.0(11) . . . . ?
C6A O1_1 C1_1 C2_1 178.1(8) . . . . ?
O1_1 C1_1 C2_1 C4_1 174.4(11) . . . . ?
O1_1 C1_1 C2_1 C3_1 -62.6(12) . . . . ?
C16A C15A O1_2 C1_2 7.8(9) . . . . ?
C14A C15A O1_2 C1_2 -172.1(6) . . . . ?
C15A O1_2 C1_2 C2_2 -177.1(7) . . . . ?
O1_2 C1_2 C2_2 C3_2 -45.0(13) . . . . ?
O1_2 C1_2 C2_2 C4_2 -170.3(9) . . . . ?
C25A C24A O1_3 C1_3 0.5(11) . . . . ?
C23A C24A O1_3 C1_3 179.4(6) . . . . ?
C24A O1_3 C1_3 C2_3 -178.6(6) . . . . ?
O1_3 C1_3 C2_3 C4_3 -177.6(7) . . . . ?
O1_3 C1_3 C2_3 C3_3 59.8(9) . . . . ?
C34A C33A O1_4 C1_4 1.8(13) . . . . ?
C32A C33A O1_4 C1_4 179.1(7) . . . . ?
C33A O1_4 C1_4 C2_4 172.8(8) . . . . ?
O1_4 C1_4 C2_4 C4_4 146(2) . . . . ?
O1_4 C1_4 C2_4 C3_4 -69.7(16) . . . . ?
C43A C42A O1_5 C1_5 -5.4(10) . . . . ?
C41A C42A O1_5 C1_5 174.7(6) . . . . ?
C42A O1_5 C1_5 C2_5 -178.1(6) . . . . ?
O1_5 C1_5 C2_5 C4_5 172.5(7) . . . . ?
O1_5 C1_5 C2_5 C3_5 -66.1(10) . . . . ?
C54A C53A O1_6 C1_6 -1.2(13) . . . . ?
C52A C53A O1_6 C1_6 178.1(8) . . . . ?
C53A O1_6 C1_6 C2_6 -173.5(8) . . . . ?
O1_6 C1_6 C2_6 C3_6 66.0(13) . . . . ?
O1_6 C1_6 C2_6 C4_6 -59.9(14) . . . . ?
C1_6 C2_6 C3_6 C6_6 48(3) . . . . ?
C4_6 C2_6 C3_6 C6_6 175(3) . . . . ?
C3_6 C2_6 C4_6 C5_6 170.1(16) . . . . ?
C1_6 C2_6 C4_6 C5_6 -66.5(19) . . . . ?
C63A C62A O1_7 C1_7 -0.8(14) . . . . ?
C61A C62A O1_7 C1_7 179.0(10) . . . . ?
C62A O1_7 C1_7 C2_7 -158.0(12) . . . . ?
O1_7 C1_7 C2_7 C4_7 59.8(18) . . . . ?
O1_7 C1_7 C2_7 C3_7 176.2(15) . . . . ?
C72A C71A O1_8 C1_8 0.5(10) . . . . ?
C70A C71A O1_8 C1_8 178.8(6) . . . . ?
C71A O1_8 C1_8 C2_8 -172.2(6) . . . . ?
O1_8 C1_8 C2_8 C3_8 65.9(9) . . . . ?
O1_8 C1_8 C2_8 C4_8 -172.6(7) . . . . ?
C79A C80A O1_9 C1_9 -180(2) . . . . ?
C81A C80A O1_9 C1_9 1(3) . . . . ?
C80A O1_9 C1_9 C2_9 131(2) . . . . ?
O1_9 C1_9 C2_9 C4_9 -177(3) . . . . ?
O1_9 C1_9 C2_9 C3_9 -30(5) . . . . ?
C90A C89A O1_10 C1_10 -0.8(12) . . . . ?
C88A C89A O1_10 C1_10 -179.9(7) . . . . ?
C89A O1_10 C1_10 C2_10 -174.2(8) . . . . ?
O1_10 C1_10 C2_10 C4'_10 -166.4(15) . . . . ?
O1_10 C1_10 C2_10 C4_10 -63.6(14) . . . . ?
O1_10 C1_10 C2_10 C3_10 62.8(14) . . . . ?
C7D C6D O1_11 C1_11 13.8(19) . . . . ?
C5D C6D O1_11 C1_11 -158.6(12) . . . . ?
C6D O1_11 C1_11 C2_11 175.8(13) . . . . ?
O1_11 C1_11 C2_11 C4_11 174.3(14) . . . . ?
O1_11 C1_11 C2_11 C3_11 45.0(17) . . . . ?
C16D C15D O1_12 C1_12 -6.7(9) . . . . ?
C14D C15D O1_12 C1_12 172.3(6) . . . . ?
C15D O1_12 C1_12 C2_12 158.9(6) . . . . ?
O1_12 C1_12 C2_12 C3_12 164.0(9) . . . . ?
O1_12 C1_12 C2_12 C4_12 -70.5(10) . . . . ?
C23D C24D O1_13 C1_13 176.1(13) . . . . ?
C25D C24D O1_13 C1_13 -5.4(19) . . . . ?
C24D O1_13 C1_13 C2_13 166.5(12) . . . . ?
O1_13 C1_13 C2_13 C3_13 -46(2) . . . . ?
O1_13 C1_13 C2_13 C4_13 77.1(18) . . . . ?
C34D C33D O1_14 C1_14 -4.0(9) . . . . ?
C32D C33D O1_14 C1_14 174.5(6) . . . . ?
C33D O1_14 C1_14 C2_14 -159.6(6) . . . . ?
O1_14 C1_14 C2_14 C4_14 178.1(6) . . . . ?
O1_14 C1_14 C2_14 C3_14 -56.9(8) . . . . ?
C43D C42D O1_15 C1_15 7.6(10) . . . . ?
C41D C42D O1_15 C1_15 -168.5(6) . . . . ?
C42D O1_15 C1_15 C2_15 -179.4(6) . . . . ?
O1_15 C1_15 C2_15 C3_15 171.2(8) . . . . ?
O1_15 C1_15 C2_15 C4_15 -62.3(9) . . . . ?
C54D C53D O1_16 C1_16 3.5(17) . . . . ?
C52D C53D O1_16 C1_16 -177.4(10) . . . . ?
C53D O1_16 C1_16 C2_16 -178.9(9) . . . . ?
O1_16 C1_16 C2_16 C3_16 56.5(11) . . . . ?
O1_16 C1_16 C2_16 C4_16 -178.6(8) . . . . ?
C1_16 C2_16 C3_16 C6_16 66.1(11) . . . . ?
C4_16 C2_16 C3_16 C6_16 -57.4(13) . . . . ?
C3_16 C2_16 C4_16 C5_16 -53.2(13) . . . . ?
C1_16 C2_16 C4_16 C5_16 -176.9(9) . . . . ?
C61D C62D O1_17 C1_17 161.9(9) . . . . ?
C63D C62D O1_17 C1_17 -17.7(12) . . . . ?
C62D O1_17 C1_17 C2_17 140.8(10) . . . . ?
O1_17 C1_17 C2_17 C4_17 165.4(13) . . . . ?
O1_17 C1_17 C2_17 C3_17 -75.7(16) . . . . ?
C72D C71D O1_18 C1_18 -5(2) . . . . ?
C70D C71D O1_18 C1_18 177.0(12) . . . . ?
C71D O1_18 C1_18 C2_18 -160.1(13) . . . . ?
O1_18 C1_18 C2_18 C3_18 62(2) . . . . ?
O1_18 C1_18 C2_18 C4_18 -172.9(14) . . . . ?
C81D C80D O1_19 C1_19 4.7(13) . . . . ?
C79D C80D O1_19 C1_19 -179.0(9) . . . . ?
C80D O1_19 C1_19 C2_19 -177.1(8) . . . . ?
O1_19 C1_19 C2_19 C3_19 179.3(10) . . . . ?
O1_19 C1_19 C2_19 C4_19 -57.6(14) . . . . ?
C90D C89D O1_20 C1_20 -1.5(13) . . . . ?
C88D C89D O1_20 C1_20 179.8(8) . . . . ?
C89D O1_20 C1_20 C2_20 -173.8(8) . . . . ?
O1_20 C1_20 C2_20 C4_20 -169.8(10) . . . . ?
O1_20 C1_20 C2_20 C3_20 66.1(12) . . . . ?

_refine_diff_density_max         1.115
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.124




