# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_240517j_0m
_database_code_depnum_ccdc_archive 'CCDC 2393850'
loop_
_audit_author_name
_audit_author_address
'HUIQI WEI'
;South Central Minzu University
China
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C131 H180 Br F6 N18 O18 S2'
_chemical_formula_weight         2552.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   19.2799(14)
_cell_length_b                   21.1893(16)
_cell_length_c                   24.3397(17)
_cell_angle_alpha                94.007(4)
_cell_angle_beta                 95.264(3)
_cell_angle_gamma                110.225(3)
_cell_volume                     9235.9(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9669
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      41.97

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.918
_exptl_crystal_F_000             2714
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.636
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            151081
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.595
_diffrn_reflns_theta_max         42.486
_diffrn_reflns_theta_full        42.486
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             19358
_reflns_number_gt                12500
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1766P)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         19358
_refine_ls_number_parameters     1658
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2649
_refine_ls_wR_factor_gt          0.2442
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.084
_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
C1 C 1.0089(3) 0.7317(3) -0.0110(2) 0.0676(15) Uani 1 1 d . . . . .
H1 H 1.059676 0.735712 -0.009033 0.081 Uiso 1 1 calc R U . . .
C2 C 0.9620(3) 0.6931(2) 0.0246(2) 0.0601(14) Uani 1 1 d . . . . .
C3 C 0.8641(3) 0.7212(3) -0.0146(2) 0.0652(15) Uani 1 1 d . . . . .
C4 C 0.9088(3) 0.7593(2) -0.0505(2) 0.0632(15) Uani 1 1 d . . . . .
H4 H 0.889469 0.782480 -0.076342 0.076 Uiso 1 1 calc R U . . .
C5 C 1.0279(3) 0.8046(3) -0.0858(2) 0.0780(17) Uani 1 1 d . . . . .
H5A H 1.067897 0.842552 -0.063933 0.117 Uiso 1 1 calc R U . . .
H5B H 0.998253 0.822023 -0.111253 0.117 Uiso 1 1 calc R U . . .
H5C H 1.049614 0.776781 -0.107166 0.117 Uiso 1 1 calc R U . . .
C6 C 0.9869(3) 0.6572(3) 0.0648(2) 0.0672(15) Uani 1 1 d . . . . .
C7 C 1.0563(3) 0.6518(3) 0.0834(2) 0.0736(16) Uani 1 1 d . . . . .
C8 C 1.0426(4) 0.6056(3) 0.1246(2) 0.0781(17) Uani 1 1 d . . . . .
C9 C 0.9670(4) 0.5837(3) 0.1294(2) 0.0757(17) Uani 1 1 d . . . . .
C10 C 1.1311(3) 0.6864(3) 0.0652(3) 0.0846(19) Uani 1 1 d . . . . .
H10M H 1.124792 0.686166 0.024327 0.102 Uiso 1 1 calc R U . . .
H10N H 1.163271 0.659968 0.074293 0.102 Uiso 1 1 calc R U . . .
C11 C 1.1706(4) 0.7586(4) 0.0910(3) 0.116(2) Uani 1 1 d . . . . .
H11N H 1.219709 0.776730 0.078104 0.174 Uiso 1 1 calc R U . . .
H11O H 1.176728 0.759724 0.131483 0.174 Uiso 1 1 calc R U . . .
H11P H 1.141096 0.786180 0.080031 0.174 Uiso 1 1 calc R U . . .
C12 C 1.0991(4) 0.5852(3) 0.1578(3) 0.091(2) Uani 1 1 d . . . . .
H12P H 1.075479 0.537827 0.165685 0.110 Uiso 1 1 calc R U . . .
H12Q H 1.139909 0.587000 0.135316 0.110 Uiso 1 1 calc R U . . .
C13 C 1.1312(6) 0.6284(5) 0.2108(4) 0.172(4) Uani 1 1 d . . . . .
H13C H 1.149503 0.675982 0.203834 0.258 Uiso 1 1 calc R U . . .
H13D H 1.172617 0.616691 0.227865 0.258 Uiso 1 1 calc R U . . .
H13E H 1.092851 0.621010 0.235864 0.258 Uiso 1 1 calc R U . . .
C14 C 0.9215(3) 0.5321(3) 0.1601(3) 0.0811(18) Uani 1 1 d . . . . .
H14A H 0.890077 0.542642 0.184224 0.097 Uiso 0 1 calc R U P A 2
C15 C 0.8657(4) 0.5306(3) 0.1922(3) 0.107(2) Uani 1 1 d D U . B 1
C16 C 0.8344(4) 0.4645(4) 0.2085(3) 0.113(2) Uani 1 1 d D U . B 1
C17 C 0.8730(4) 0.4271(3) 0.1836(3) 0.093(2) Uani 1 1 d . . . . .
H17A H 0.842118 0.444215 0.203720 0.111 Uiso 0 1 calc R U P B 2
C18 C 0.8451(6) 0.5928(5) 0.2121(4) 0.157(3) Uani 1 1 d D U . B 1
H18A H 0.860912 0.627961 0.186441 0.188 Uiso 1 1 calc R U . B 1
H18B H 0.790421 0.578791 0.211566 0.188 Uiso 1 1 calc R U . B 1
C19 C 0.8816(9) 0.6210(7) 0.2684(6) 0.257(6) Uani 1 1 d D U . B 1
H19A H 0.935738 0.636113 0.268633 0.385 Uiso 1 1 calc R U . B 1
H19B H 0.865965 0.586120 0.293736 0.385 Uiso 1 1 calc R U . B 1
H19C H 0.867419 0.659435 0.280421 0.385 Uiso 1 1 calc R U . B 1
C20 C 0.7664(6) 0.4401(5) 0.2402(4) 0.168(4) Uani 1 1 d D . . B 1
H20A H 0.760299 0.479670 0.260511 0.201 Uiso 1 1 calc R U . B 1
H20B H 0.774819 0.410581 0.267821 0.201 Uiso 1 1 calc R U . B 1
C21 C 0.6900(8) 0.3984(7) 0.1984(6) 0.247(6) Uani 1 1 d D U . B 1
H21A H 0.679687 0.428448 0.172629 0.370 Uiso 1 1 calc R U . B 1
H21B H 0.648341 0.381757 0.220220 0.370 Uiso 1 1 calc R U . B 1
H21C H 0.696415 0.360007 0.177440 0.370 Uiso 1 1 calc R U . B 1
C22 C 0.8666(4) 0.3559(4) 0.1837(3) 0.092(2) Uani 1 1 d . . . . .
C23 C 0.8090(5) 0.2531(3) 0.2216(3) 0.119(3) Uani 1 1 d . . . . .
H23A H 0.858766 0.250226 0.231273 0.143 Uiso 1 1 calc R U . . .
H23B H 0.785237 0.223831 0.186566 0.143 Uiso 1 1 calc R U . . .
C24 C 0.7606(5) 0.2314(5) 0.2684(4) 0.160(4) Uani 1 1 d . . . . .
H24A H 0.712398 0.236470 0.258847 0.239 Uiso 1 1 calc R U . . .
H24B H 0.785717 0.259975 0.303005 0.239 Uiso 1 1 calc R U . . .
H24C H 0.752646 0.184041 0.273323 0.239 Uiso 1 1 calc R U . . .
C25 C 0.7870(3) 0.7195(3) -0.0149(2) 0.0634(15) Uani 1 1 d . . . . .
C26 C 0.7340(3) 0.6928(3) 0.0192(2) 0.0701(16) Uani 1 1 d . . . . .
C27 C 0.6718(3) 0.7120(3) 0.0029(3) 0.0780(17) Uani 1 1 d . . . . .
C28 C 0.6912(3) 0.7513(3) -0.0402(2) 0.0706(16) Uani 1 1 d . . . . .
C29 C 0.7391(4) 0.6517(3) 0.0677(3) 0.096(2) Uani 1 1 d . . . . .
H29A H 0.789818 0.671605 0.088312 0.116 Uiso 1 1 calc R U . . .
H29B H 0.703434 0.655505 0.093306 0.116 Uiso 1 1 calc R U . . .
C30 C 0.7235(5) 0.5794(4) 0.0506(3) 0.129(3) Uani 1 1 d . . . . .
H30A H 0.676188 0.560583 0.026235 0.194 Uiso 1 1 calc R U . . .
H30B H 0.720261 0.555023 0.083618 0.194 Uiso 1 1 calc R U . . .
H30C H 0.763705 0.574689 0.030770 0.194 Uiso 1 1 calc R U . . .
C31 C 0.5993(4) 0.6938(4) 0.0267(3) 0.093(2) Uani 1 1 d . . . . .
H31A H 0.580124 0.731414 0.024172 0.111 Uiso 1 1 calc R U . . .
H31B H 0.607689 0.687870 0.066427 0.111 Uiso 1 1 calc R U . . .
C32 C 0.5420(5) 0.6301(5) -0.0031(4) 0.167(4) Uani 1 1 d . . . . .
H32A H 0.538723 0.633276 -0.043179 0.250 Uiso 1 1 calc R U . . .
H32B H 0.493478 0.623951 0.009434 0.250 Uiso 1 1 calc R U . . .
H32C H 0.556527 0.591355 0.004940 0.250 Uiso 1 1 calc R U . . .
C33 C 0.6494(3) 0.7879(3) -0.0703(3) 0.0706(16) Uani 1 1 d . . . . .
C34 C 0.6256(3) 0.7853(3) -0.1253(3) 0.0772(17) Uani 1 1 d . . . . .
C35 C 0.5898(3) 0.8321(3) -0.1315(3) 0.0783(17) Uani 1 1 d . . . . .
C36 C 0.5926(3) 0.8630(3) -0.0791(3) 0.0713(16) Uani 1 1 d . . . . .
C37 C 0.6334(4) 0.7375(4) -0.1707(3) 0.106(2) Uani 1 1 d . . . . .
H37A H 0.624953 0.754079 -0.206856 0.127 Uiso 1 1 calc R U . . .
H37B H 0.685180 0.737996 -0.166183 0.127 Uiso 1 1 calc R U . . .
C38 C 0.5810(5) 0.6661(5) -0.1719(4) 0.150(3) Uani 1 1 d . . . . .
H38A H 0.579484 0.640867 -0.207556 0.225 Uiso 1 1 calc R U . . .
H38B H 0.531026 0.666047 -0.167221 0.225 Uiso 1 1 calc R U . . .
H38C H 0.598199 0.644785 -0.141699 0.225 Uiso 1 1 calc R U . . .
C39 C 0.5526(4) 0.8441(4) -0.1860(3) 0.105(2) Uani 1 1 d . . . . .
H39A H 0.559857 0.892737 -0.185399 0.127 Uiso 1 1 calc R U . . .
H39B H 0.576804 0.831926 -0.217182 0.127 Uiso 1 1 calc R U . . .
C40 C 0.4701(5) 0.8029(4) -0.1955(3) 0.138(3) Uani 1 1 d . . . . .
H40A H 0.448063 0.812637 -0.230292 0.208 Uiso 1 1 calc R U . . .
H40B H 0.445991 0.814667 -0.164629 0.208 Uiso 1 1 calc R U . . .
H40C H 0.462773 0.754585 -0.197654 0.208 Uiso 1 1 calc R U . . .
C41 C 0.5613(3) 0.9110(3) -0.0556(4) 0.0741(18) Uani 1 1 d . . . . .
C42 C 0.4819(3) 0.9732(3) -0.0764(3) 0.0759(17) Uani 1 1 d . . . . .
H42A H 0.516161 1.016582 -0.056197 0.091 Uiso 1 1 calc R U . . .
H42B H 0.446809 0.948929 -0.051205 0.091 Uiso 1 1 calc R U . . .
C43 C 0.4403(3) 0.9858(3) -0.1271(3) 0.096(2) Uani 1 1 d . . . . .
H43A H 0.475826 1.012574 -0.150350 0.144 Uiso 1 1 calc R U . . .
H43B H 0.408404 1.010482 -0.115879 0.144 Uiso 1 1 calc R U . . .
H43C H 0.409434 0.942395 -0.148090 0.144 Uiso 1 1 calc R U . . .
N1 N 0.9798(3) 0.7631(2) -0.04825(18) 0.0668(12) Uani 1 1 d . . . . .
N2 N 0.8907(2) 0.6875(2) 0.02086(18) 0.0664(12) Uani 1 1 d . . . . .
H2 H 0.860896 0.661295 0.041962 0.080 Uiso 1 1 calc R U . . .
N3 N 0.9360(3) 0.6175(2) 0.09387(19) 0.0757(13) Uani 1 1 d . . . . .
H3 H 0.888796 0.613528 0.090593 0.091 Uiso 1 1 calc R U . . .
N4 N 0.9236(3) 0.4677(2) 0.15447(19) 0.0800(14) Uani 1 1 d . . . . .
H4A H 0.953456 0.454825 0.134817 0.096 Uiso 1 1 calc R U . . .
N5 N 0.7598(2) 0.7549(2) -0.05117(18) 0.0684(13) Uani 1 1 d . . . . .
H5 H 0.783393 0.776498 -0.077391 0.082 Uiso 1 1 calc R U . . .
N6 N 0.6294(2) 0.8356(2) -0.0425(2) 0.0734(13) Uani 1 1 d . . . . .
H6 H 0.638709 0.847092 -0.006367 0.088 Uiso 1 1 calc R U . . .
O1 O 0.9019(3) 0.3307(2) 0.15818(19) 0.0923(13) Uani 1 1 d . . . . .
O2 O 0.8154(3) 0.3228(2) 0.2159(2) 0.1146(16) Uani 1 1 d . . . . .
O3 O 0.5661(2) 0.9288(2) -0.0066(2) 0.0784(12) Uani 1 1 d . . . . .
O4 O 0.5240(2) 0.9321(2) -0.09595(17) 0.0827(12) Uani 1 1 d . . . . .
C87 C 0.9361(3) 1.0615(3) -0.6600(2) 0.0651(15) Uani 1 1 d . . . . .
C88 C 0.9549(3) 1.0165(3) -0.6935(3) 0.0723(16) Uani 1 1 d . . . . .
H88 H 0.938111 0.969883 -0.688187 0.087 Uiso 1 1 calc R U . . .
C89 C 1.0005(3) 1.1489(3) -0.7083(2) 0.0664(15) Uani 1 1 d . . . . .
C90 C 1.0208(3) 1.1045(3) -0.7421(2) 0.0660(15) Uani 1 1 d . . . . .
H90 H 1.050812 1.120458 -0.770641 0.079 Uiso 1 1 calc R U . . .
C91 C 1.0161(3) 0.9920(3) -0.7714(2) 0.0759(17) Uani 1 1 d . . . . .
H91A H 1.038235 0.965115 -0.749479 0.114 Uiso 1 1 calc R U . . .
H91B H 1.051743 1.017197 -0.795383 0.114 Uiso 1 1 calc R U . . .
H91C H 0.970680 0.961913 -0.794345 0.114 Uiso 1 1 calc R U . . .
C92 C 0.8921(3) 1.0423(3) -0.6148(3) 0.0698(16) Uani 1 1 d . . . . .
C93 C 0.8486(3) 0.9823(4) -0.5980(3) 0.0817(18) Uani 1 1 d . . . . .
C94 C 0.8229(4) 0.9960(4) -0.5476(3) 0.0869(19) Uani 1 1 d . . . . .
C95 C 0.8515(3) 1.0645(4) -0.5338(3) 0.0781(18) Uani 1 1 d . . . . .
C96 C 0.8286(4) 0.9123(4) -0.6280(3) 0.111(2) Uani 1 1 d . . . . .
H96A H 0.805667 0.878030 -0.603015 0.133 Uiso 1 1 calc R U . . .
H96B H 0.874448 0.905656 -0.637997 0.133 Uiso 1 1 calc R U . . .
C97 C 0.7747(5) 0.9021(4) -0.6802(4) 0.135(3) Uani 1 1 d . . . . .
H97A H 0.796845 0.936711 -0.704490 0.203 Uiso 1 1 calc R U . . .
H97B H 0.728167 0.905895 -0.670124 0.203 Uiso 1 1 calc R U . . .
H97C H 0.764444 0.857126 -0.699632 0.203 Uiso 1 1 calc R U . . .
C98 C 0.7702(4) 0.9449(4) -0.5156(3) 0.107(2) Uani 1 1 d . . . . .
H98A H 0.780790 0.902361 -0.518394 0.128 Uiso 1 1 calc R U . . .
H98B H 0.778862 0.962791 -0.475927 0.128 Uiso 1 1 calc R U . . .
C99 C 0.6900(5) 0.9301(5) -0.5375(4) 0.161(4) Uani 1 1 d . . . . .
H99A H 0.681545 0.913547 -0.577063 0.241 Uiso 1 1 calc R U . . .
H99B H 0.678442 0.971521 -0.532593 0.241 Uiso 1 1 calc R U . . .
H99C H 0.657743 0.895523 -0.517169 0.241 Uiso 1 1 calc R U . . .
C100 C 0.8518(3) 1.1059(4) -0.4845(3) 0.0818(18) Uani 1 1 d . . . . .
C101 C 0.8367(4) 1.1648(4) -0.4749(3) 0.113(3) Uani 1 1 d D . . . .
C102 C 0.8509(5) 1.1858(4) -0.4177(3) 0.121(3) Uani 1 1 d D . . . .
C103 C 0.8747(4) 1.1393(4) -0.3935(3) 0.094(2) Uani 1 1 d . . . . .
C104 C 0.8092(5) 1.2007(5) -0.5204(4) 0.151(3) Uani 1 1 d D U . . .
H10A H 0.827690 1.250132 -0.509390 0.181 Uiso 1 1 calc R U . . .
H10B H 0.827760 1.192306 -0.555726 0.181 Uiso 1 1 calc R U . . .
C105 C 0.7246(8) 1.1726(8) -0.5274(6) 0.270(7) Uani 1 1 d D U . . .
H10C H 0.706451 1.133955 -0.556163 0.405 Uiso 1 1 calc R U . . .
H10D H 0.705581 1.207766 -0.538226 0.405 Uiso 1 1 calc R U . . .
H10E H 0.707271 1.157804 -0.492177 0.405 Uiso 1 1 calc R U . . .
C106 C 0.8386(6) 1.2460(5) -0.3883(4) 0.155(3) Uani 1 1 d D U . . .
H10F H 0.801301 1.258745 -0.411058 0.186 Uiso 1 1 calc R U . . .
H10G H 0.820741 1.235139 -0.351983 0.186 Uiso 1 1 calc R U . . .
C107 C 0.9134(9) 1.3028(7) -0.3803(6) 0.269(7) Uani 1 1 d D U . . .
H10H H 0.933138 1.308913 -0.416023 0.404 Uiso 1 1 calc R U . . .
H10I H 0.947968 1.291537 -0.354088 0.404 Uiso 1 1 calc R U . . .
H10J H 0.907628 1.344680 -0.365598 0.404 Uiso 1 1 calc R U . . .
C108 C 0.8986(5) 1.1324(4) -0.3370(4) 0.107(2) Uani 1 1 d . . . . .
C109 C 0.8988(9) 1.1724(8) -0.2406(5) 0.107(6) Uani 0.532(18) 1 d D U P C 1
H10K H 0.890790 1.125045 -0.233554 0.128 Uiso 0.532(18) 1 calc R U P C 1
H10L H 0.863414 1.188550 -0.222214 0.128 Uiso 0.532(18) 1 calc R U P C 1
C110 C 0.9787(9) 1.2186(11) -0.2246(8) 0.158(8) Uani 0.532(18) 1 d D U P C 1
H11A H 1.011576 1.199965 -0.243081 0.237 Uiso 0.532(18) 1 calc R U P C 1
H11B H 0.991303 1.222430 -0.184319 0.237 Uiso 0.532(18) 1 calc R U P C 1
H11C H 0.985050 1.263478 -0.236159 0.237 Uiso 0.532(18) 1 calc R U P C 1
C111 C 1.0225(3) 1.2199(3) -0.7179(2) 0.0677(15) Uani 1 1 d . . . . .
C112 C 1.0007(3) 1.2715(3) -0.6949(2) 0.0791(17) Uani 1 1 d . . . . .
C113 C 1.0281(3) 1.3271(3) -0.7256(3) 0.0756(17) Uani 1 1 d D . . . .
C114 C 1.0641(3) 1.3082(3) -0.7665(3) 0.0735(16) Uani 1 1 d . . . . .
C115 C 0.9552(4) 1.2683(3) -0.6469(3) 0.093(2) Uani 1 1 d . . . . .
H11D H 0.913979 1.223944 -0.651363 0.111 Uiso 1 1 calc R U . . .
H11E H 0.932914 1.303865 -0.648320 0.111 Uiso 1 1 calc R U . . .
C116 C 1.0004(5) 1.2775(4) -0.5904(3) 0.132(3) Uani 1 1 d . . . . .
H11F H 1.020035 1.240719 -0.587768 0.198 Uiso 1 1 calc R U . . .
H11G H 0.968466 1.276717 -0.561225 0.198 Uiso 1 1 calc R U . . .
H11H H 1.041893 1.320964 -0.585906 0.198 Uiso 1 1 calc R U . . .
C117 C 1.0194(4) 1.3945(3) -0.7168(3) 0.098(2) Uani 1 1 d D . . . .
H11I H 0.973157 1.389018 -0.699893 0.117 Uiso 1 1 calc R U . . .
H11J H 1.014725 1.411966 -0.753094 0.117 Uiso 1 1 calc R U . . .
C118 C 1.0847(6) 1.4449(5) -0.6797(5) 0.191(4) Uani 1 1 d D U . . .
H11K H 1.124880 1.465793 -0.701851 0.286 Uiso 1 1 calc R U . . .
H11L H 1.102445 1.421769 -0.651133 0.286 Uiso 1 1 calc R U . . .
H11M H 1.069243 1.479998 -0.661888 0.286 Uiso 1 1 calc R U . . .
C119 C 1.0999(3) 1.3461(3) -0.8108(2) 0.0715(16) Uani 1 1 d . . . . .
C120 C 1.1720(4) 1.3653(3) -0.8231(2) 0.0748(17) Uani 1 1 d . . . . .
C121 C 1.1758(3) 1.4025(3) -0.8696(2) 0.0713(16) Uani 1 1 d . . . . .
C122 C 1.1061(3) 1.4049(3) -0.8836(2) 0.0726(16) Uani 1 1 d . . . . .
C123 C 1.2350(3) 1.3520(3) -0.7906(3) 0.0840(18) Uani 1 1 d . . . . .
H12A H 1.218948 1.303342 -0.785269 0.101 Uiso 1 1 calc R U . . .
H12B H 1.277882 1.362436 -0.812288 0.101 Uiso 1 1 calc R U . . .
C124 C 1.2592(5) 1.3924(4) -0.7359(4) 0.143(3) Uani 1 1 d . . . . .
H12C H 1.271677 1.440435 -0.740724 0.215 Uiso 1 1 calc R U . . .
H12D H 1.303058 1.385159 -0.718066 0.215 Uiso 1 1 calc R U . . .
H12E H 1.218758 1.378427 -0.712642 0.215 Uiso 1 1 calc R U . . .
C125 C 1.2455(3) 1.4367(3) -0.8951(3) 0.0858(18) Uani 1 1 d . . . . .
H12F H 1.279920 1.411783 -0.888743 0.103 Uiso 1 1 calc R U . . .
H12G H 1.232451 1.434330 -0.935656 0.103 Uiso 1 1 calc R U . . .
C126 C 1.2844(5) 1.5086(4) -0.8725(4) 0.134(3) Uani 1 1 d . . . . .
H12H H 1.328942 1.528027 -0.891010 0.201 Uiso 1 1 calc R U . . .
H12I H 1.299060 1.511439 -0.832541 0.201 Uiso 1 1 calc R U . . .
H12J H 1.251019 1.533955 -0.879154 0.201 Uiso 1 1 calc R U . . .
C127 C 1.0758(4) 1.4376(3) -0.9244(2) 0.0723(16) Uani 1 1 d . . . . .
C128 C 1.1000(3) 1.5116(3) -0.9949(2) 0.0773(17) Uani 1 1 d . . . . .
H12K H 1.079239 1.541812 -0.974857 0.093 Uiso 1 1 calc R U . . .
H12L H 1.061399 1.481983 -1.024468 0.093 Uiso 1 1 calc R U . . .
C129 C 1.1688(4) 1.5522(3) -1.0193(3) 0.094(2) Uani 1 1 d . . . . .
H12M H 1.155406 1.578768 -1.046976 0.142 Uiso 1 1 calc R U . . .
H12N H 1.190252 1.521453 -1.036971 0.142 Uiso 1 1 calc R U . . .
H12O H 1.205361 1.582681 -0.989687 0.142 Uiso 1 1 calc R U . . .
N13 N 0.9978(2) 1.0395(2) -0.73414(18) 0.0662(12) Uani 1 1 d . . . . .
N14 N 0.9602(2) 1.1268(2) -0.66668(17) 0.0629(12) Uani 1 1 d . . . . .
H14 H 0.949824 1.155534 -0.643968 0.076 Uiso 1 1 calc R U . . .
N15 N 0.8920(3) 1.0919(3) -0.5754(2) 0.0754(13) Uani 1 1 d . . . . .
H15 H 0.914794 1.135566 -0.576680 0.090 Uiso 1 1 calc R U . . .
N16 N 0.8750(3) 1.0916(3) -0.4344(2) 0.0870(15) Uani 1 1 d . . . . .
H16 H 0.888304 1.056561 -0.428826 0.104 Uiso 1 1 calc R U . . .
N17 N 1.0610(2) 1.2435(2) -0.76137(18) 0.0659(12) Uani 1 1 d . . . . .
H17 H 1.080673 1.220606 -0.782614 0.079 Uiso 1 1 calc R U . . .
N18 N 1.0598(3) 1.3694(2) -0.84777(19) 0.0711(13) Uani 1 1 d . . . . .
H18 H 1.012031 1.362921 -0.848632 0.085 Uiso 1 1 calc R U . . .
O9 O 0.9203(3) 1.0879(2) -0.32445(17) 0.1072(15) Uani 1 1 d . . . . .
O10 O 0.8960(4) 1.1811(3) -0.3002(2) 0.134(2) Uani 1 1 d D . . . .
O11 O 1.0111(3) 1.43557(18) -0.92883(16) 0.0803(11) Uani 1 1 d . . . . .
O12 O 1.1248(2) 1.47128(18) -0.95690(16) 0.0784(11) Uani 1 1 d . . . . .
C44 C 0.7440(3) 1.0289(3) -0.0252(2) 0.0703(16) Uani 1 1 d . . . . .
H44 H 0.745185 1.039216 0.013585 0.084 Uiso 1 1 calc R U . . .
C45 C 0.7085(3) 1.0569(3) -0.0630(3) 0.0658(15) Uani 1 1 d . . . . .
C46 C 0.7400(3) 1.0012(3) -0.1364(2) 0.0647(15) Uani 1 1 d . . . . .
C47 C 0.7760(3) 0.9727(3) -0.0980(3) 0.0709(16) Uani 1 1 d . . . . .
H47 H 0.800019 0.943118 -0.110658 0.085 Uiso 1 1 calc R U . . .
C48 C 0.8167(3) 0.9568(3) -0.0049(2) 0.0759(17) Uani 1 1 d . . . . .
H48A H 0.866100 0.990041 0.008740 0.114 Uiso 1 1 calc R U . . .
H48B H 0.822064 0.916841 -0.024228 0.114 Uiso 1 1 calc R U . . .
H48C H 0.788382 0.943401 0.026425 0.114 Uiso 1 1 calc R U . . .
C49 C 0.6710(3) 1.1036(3) -0.0470(3) 0.0654(15) Uani 1 1 d . . . . .
C50 C 0.6656(3) 1.1374(3) 0.0022(3) 0.0678(16) Uani 1 1 d . . . . .
C51 C 0.6158(3) 1.1712(3) -0.0107(3) 0.0705(16) Uani 1 1 d . . . . .
C52 C 0.5905(3) 1.1570(3) -0.0665(3) 0.0656(15) Uani 1 1 d . . . . .
C53 C 0.7081(3) 1.1415(3) 0.0575(2) 0.0769(17) Uani 1 1 d . . . . .
H53A H 0.705432 1.095520 0.065274 0.092 Uiso 1 1 calc R U . . .
H53B H 0.684930 1.159337 0.086586 0.092 Uiso 1 1 calc R U . . .
C54 C 0.7894(4) 1.1868(4) 0.0603(3) 0.115(2) Uani 1 1 d . . . . .
H54A H 0.811239 1.172028 0.029314 0.173 Uiso 1 1 calc R U . . .
H54B H 0.816642 1.184006 0.095460 0.173 Uiso 1 1 calc R U . . .
H54C H 0.792590 1.233712 0.057758 0.173 Uiso 1 1 calc R U . . .
C55 C 0.5948(3) 1.2176(3) 0.0291(3) 0.0842(18) Uani 1 1 d . . . . .
H55A H 0.591599 1.199906 0.065746 0.101 Uiso 1 1 calc R U . . .
H55B H 0.545176 1.218102 0.015235 0.101 Uiso 1 1 calc R U . . .
C56 C 0.6518(5) 1.2900(4) 0.0358(5) 0.172(4) Uani 1 1 d . . . . .
H56A H 0.650582 1.309636 0.000652 0.258 Uiso 1 1 calc R U . . .
H56B H 0.701785 1.289119 0.046302 0.258 Uiso 1 1 calc R U . . .
H56C H 0.639514 1.317364 0.064818 0.258 Uiso 1 1 calc R U . . .
C57 C 0.5320(3) 1.1722(3) -0.0994(3) 0.0739(16) Uani 1 1 d . . . . .
C58 C 0.5322(3) 1.2017(3) -0.1483(3) 0.0822(18) Uani 1 1 d D . . . .
C59 C 0.4599(4) 1.2021(3) -0.1621(3) 0.0847(18) Uani 1 1 d D . . . .
C60 C 0.4169(3) 1.1707(3) -0.1220(3) 0.0747(16) Uani 1 1 d . . . . .
C61 C 0.6011(4) 1.2336(4) -0.1767(3) 0.104(2) Uani 1 1 d D . . . .
H61A H 0.585446 1.235543 -0.216280 0.125 Uiso 1 1 calc R U . . .
H61B H 0.631802 1.204583 -0.175237 0.125 Uiso 1 1 calc R U . . .
C62 C 0.6481(5) 1.3045(5) -0.1501(4) 0.183(4) Uani 1 1 d D . . . .
H62A H 0.686853 1.325645 -0.173382 0.274 Uiso 1 1 calc R U . . .
H62B H 0.671416 1.301973 -0.113257 0.274 Uiso 1 1 calc R U . . .
H62C H 0.616307 1.331684 -0.146641 0.274 Uiso 1 1 calc R U . . .
C63 C 0.4399(8) 1.2356(7) -0.2108(4) 0.097(6) Uani 0.703(16) 1 d D U P D 1
H63A H 0.482500 1.275503 -0.217436 0.116 Uiso 0.703(16) 1 calc R U P D 1
H63B H 0.396700 1.249478 -0.205316 0.116 Uiso 0.703(16) 1 calc R U P D 1
C64 C 0.4201(8) 1.1774(7) -0.2589(5) 0.161(6) Uani 0.703(16) 1 d D U P D 1
H64A H 0.438907 1.196232 -0.292507 0.241 Uiso 0.703(16) 1 calc R U P D 1
H64B H 0.365884 1.154863 -0.265953 0.241 Uiso 0.703(16) 1 calc R U P D 1
H64C H 0.443038 1.144630 -0.248434 0.241 Uiso 0.703(16) 1 calc R U P D 1
C65 C 0.3408(3) 1.1567(3) -0.1111(3) 0.0778(17) Uani 1 1 d . . . . .
C66 C 0.2208(3) 1.1608(4) -0.1374(3) 0.097(2) Uani 1 1 d . . . . .
H66A H 0.220777 1.184358 -0.100835 0.116 Uiso 1 1 calc R U . . .
H66B H 0.193562 1.111726 -0.137300 0.116 Uiso 1 1 calc R U . . .
C67 C 0.1863(4) 1.1885(4) -0.1835(3) 0.134(3) Uani 1 1 d . . . . .
H67A H 0.187515 1.164929 -0.219258 0.201 Uiso 1 1 calc R U . . .
H67B H 0.214334 1.236998 -0.182975 0.201 Uiso 1 1 calc R U . . .
H67C H 0.134496 1.181708 -0.178161 0.201 Uiso 1 1 calc R U . . .
C68 C 0.7400(3) 0.9901(3) -0.1955(2) 0.0682(15) Uani 1 1 d . . . . .
C69 C 0.7148(3) 1.0197(3) -0.2386(3) 0.0875(19) Uani 1 1 d . . . . .
C70 C 0.7337(4) 0.9945(3) -0.2880(3) 0.089(2) Uani 1 1 d . . . . .
C71 C 0.7687(3) 0.9500(3) -0.2748(3) 0.0756(17) Uani 1 1 d . . . . .
C72 C 0.6808(4) 1.0754(4) -0.2343(3) 0.117(3) Uani 1 1 d . . . . .
H72A H 0.705411 1.107516 -0.200850 0.140 Uiso 1 1 calc R U . . .
H72B H 0.689332 1.100801 -0.267199 0.140 Uiso 1 1 calc R U . . .
C73 C 0.6027(6) 1.0465(5) -0.2311(4) 0.161(4) Uani 1 1 d . . . . .
H73A H 0.578240 1.015606 -0.264755 0.242 Uiso 1 1 calc R U . . .
H73B H 0.581912 1.082532 -0.227923 0.242 Uiso 1 1 calc R U . . .
H73C H 0.594358 1.021361 -0.198569 0.242 Uiso 1 1 calc R U . . .
C74 C 0.7133(5) 1.0088(5) -0.3472(3) 0.119(3) Uani 1 1 d . . . . .
H74A H 0.700440 1.050194 -0.345379 0.142 Uiso 1 1 calc R U . . .
H74B H 0.757205 1.017306 -0.367698 0.142 Uiso 1 1 calc R U . . .
C75 C 0.6508(6) 0.9528(6) -0.3775(4) 0.172(4) Uani 1 1 d . . . . .
H75A H 0.613359 0.969964 -0.393682 0.258 Uiso 1 1 calc R U . . .
H75B H 0.628583 0.919818 -0.351905 0.258 Uiso 1 1 calc R U . . .
H75C H 0.668529 0.930833 -0.407090 0.258 Uiso 1 1 calc R U . . .
C76 C 0.7981(3) 0.9115(3) -0.3124(2) 0.0701(16) Uani 1 1 d . . . . .
C77 C 0.7816(3) 0.8418(3) -0.3245(2) 0.0753(17) Uani 1 1 d . . . . .
C78 C 0.8220(3) 0.8337(3) -0.3683(3) 0.0736(16) Uani 1 1 d . . . . .
C79 C 0.8622(3) 0.8980(3) -0.3811(2) 0.0695(16) Uani 1 1 d . . . . .
C80 C 0.7278(4) 0.7883(3) -0.2979(3) 0.0889(19) Uani 1 1 d . . . . .
H80A H 0.740803 0.747000 -0.300934 0.107 Uiso 1 1 calc R U . . .
H80B H 0.731681 0.803499 -0.257973 0.107 Uiso 1 1 calc R U . . .
C81 C 0.6504(5) 0.7718(5) -0.3235(3) 0.155(3) Uani 1 1 d . . . . .
H81A H 0.642059 0.743429 -0.358767 0.232 Uiso 1 1 calc R U . . .
H81B H 0.641766 0.813704 -0.330258 0.232 Uiso 1 1 calc R U . . .
H81C H 0.616010 0.747374 -0.298459 0.232 Uiso 1 1 calc R U . . .
C82 C 0.8195(4) 0.7695(4) -0.3977(3) 0.106(2) Uani 1 1 d . . . . .
H82A H 0.807485 0.733976 -0.372168 0.127 Uiso 1 1 calc R U . . .
H82B H 0.869358 0.775249 -0.408690 0.127 Uiso 1 1 calc R U . . .
C83 C 0.7612(6) 0.7461(4) -0.4502(4) 0.149(3) Uani 1 1 d . . . . .
H83A H 0.771217 0.782050 -0.474859 0.224 Uiso 1 1 calc R U . . .
H83B H 0.711131 0.736083 -0.439307 0.224 Uiso 1 1 calc R U . . .
H83C H 0.764319 0.705281 -0.469746 0.224 Uiso 1 1 calc R U . . .
C84 C 0.9097(3) 0.9256(4) -0.4242(3) 0.0749(18) Uani 1 1 d . . . . .
C85 C 0.9531(4) 0.8971(4) -0.5071(3) 0.089(2) Uani 1 1 d . . . . .
H85A H 1.005861 0.926338 -0.496499 0.107 Uiso 1 1 calc R U . . .
H85B H 0.927420 0.923169 -0.527623 0.107 Uiso 1 1 calc R U . . .
C86 C 0.9483(4) 0.8350(4) -0.5431(3) 0.107(2) Uani 1 1 d . . . . .
H86A H 0.978040 0.848188 -0.573757 0.161 Uiso 1 1 calc R U . . .
H86B H 0.896195 0.809863 -0.558142 0.161 Uiso 1 1 calc R U . . .
H86C H 0.967390 0.806270 -0.521009 0.161 Uiso 1 1 calc R U . . .
N7 N 0.7764(2) 0.9871(2) -0.0441(2) 0.0643(12) Uani 1 1 d . . . . .
N8 N 0.7057(2) 1.0417(2) -0.1179(2) 0.0696(13) Uani 1 1 d . . . . .
H8 H 0.681245 1.058531 -0.141516 0.084 Uiso 1 1 calc R U . . .
N9 N 0.6255(2) 1.1162(2) -0.08843(19) 0.0694(13) Uani 1 1 d . . . . .
H9 H 0.619643 1.100492 -0.123647 0.083 Uiso 1 1 calc R U . . .
N10 N 0.4614(3) 1.1535(2) -0.0846(2) 0.0752(14) Uani 1 1 d . . . . .
H10 H 0.447261 1.133314 -0.055013 0.090 Uiso 1 1 calc R U . . .
N11 N 0.7714(2) 0.9474(2) -0.21859(19) 0.0693(13) Uani 1 1 d . . . . .
H11 H 0.790534 0.921898 -0.200013 0.083 Uiso 1 1 calc R U . . .
N12 N 0.8470(3) 0.9441(2) -0.3466(2) 0.0730(13) Uani 1 1 d . . . . .
H12 H 0.866198 0.988320 -0.346662 0.088 Uiso 1 1 calc R U . . .
O5 O 0.3162(2) 1.1300(2) -0.07049(19) 0.0919(13) Uani 1 1 d . . . . .
O6 O 0.2985(2) 1.1741(2) -0.15040(18) 0.0935(13) Uani 1 1 d . . . . .
O7 O 0.9354(2) 0.9843(2) -0.43043(16) 0.0852(12) Uani 1 1 d . . . . .
O8 O 0.9181(2) 0.8763(2) -0.45809(17) 0.0817(11) Uani 1 1 d . . . . .
C130 C 0.7672(4) 1.0459(4) -0.7981(3) 0.092(2) Uani 1 1 d . . . . .
F1 F 0.7909(2) 1.0595(2) -0.74366(18) 0.1292(14) Uani 1 1 d . . . . .
F2 F 0.7320(2) 1.0890(2) -0.80879(16) 0.1172(12) Uani 1 1 d . . . . .
F3 F 0.7167(2) 0.9850(2) -0.8056(2) 0.1351(16) Uani 1 1 d . . . . .
O13 O 0.8697(3) 1.0066(2) -0.8199(2) 0.1181(16) Uani 1 1 d . . . . .
O14 O 0.8089(3) 1.0445(3) -0.89351(18) 0.1162(15) Uani 1 1 d . . . . .
O15 O 0.8916(3) 1.1260(3) -0.8202(2) 0.1132(15) Uani 1 1 d . . . . .
S1 S 0.84330(10) 1.05772(10) -0.83782(8) 0.0886(5) Uani 1 1 d . . . . .
C131 C 0.9853(5) 0.9270(4) -0.9355(4) 0.095(2) Uani 1 1 d . . . . .
F4 F 0.9326(2) 0.9259(2) -0.90384(19) 0.1289(14) Uani 1 1 d . . . . .
F5 F 1.0223(3) 0.9918(2) -0.93973(18) 0.1300(15) Uani 1 1 d . . . . .
F6 F 0.9491(2) 0.8991(2) -0.9856(2) 0.1245(14) Uani 1 1 d . . . . .
O16 O 1.0849(2) 0.9263(2) -0.85938(18) 0.0953(13) Uani 1 1 d . . . . .
O17 O 0.9940(3) 0.8193(2) -0.90405(19) 0.1071(14) Uani 1 1 d . . . . .
O18 O 1.0911(2) 0.8860(2) -0.95453(18) 0.0949(13) Uani 1 1 d . . . . .
S2 S 1.04613(10) 0.88538(9) -0.91027(8) 0.0827(5) Uani 1 1 d . . . . .
Br1 Br 0.85041(3) 0.84394(3) -0.15567(2) 0.0728(3) Uani 1 1 d . . . . .
C63A C 0.4236(17) 1.2141(13) -0.2181(8) 0.065(10) Uani 0.297(16) 1 d D U P D 2
H63C H 0.453646 1.213362 -0.248816 0.079 Uiso 0.297(16) 1 calc R U P D 2
H63D H 0.371892 1.182047 -0.228477 0.079 Uiso 0.297(16) 1 calc R U P D 2
C64A C 0.4272(17) 1.2864(12) -0.1982(12) 0.143(13) Uani 0.297(16) 1 d D U P D 2
H64D H 0.454752 1.318291 -0.222721 0.215 Uiso 0.297(16) 1 calc R U P D 2
H64E H 0.452558 1.299588 -0.160174 0.215 Uiso 0.297(16) 1 calc R U P D 2
H64F H 0.376543 1.287154 -0.199172 0.215 Uiso 0.297(16) 1 calc R U P D 2
C132 C 0.9362(12) 1.1778(9) -0.2447(5) 0.087(6) Uani 0.468(18) 1 d D U P C 2
H13A H 0.915075 1.132955 -0.231030 0.104 Uiso 0.468(18) 1 calc R U P C 2
H13B H 0.990367 1.189326 -0.245879 0.104 Uiso 0.468(18) 1 calc R U P C 2
C1A C 0.9196(15) 1.2307(11) -0.2119(8) 0.173(10) Uani 0.468(18) 1 d D U P C 2
H1AA H 0.881164 1.242485 -0.233401 0.260 Uiso 0.468(18) 1 calc R U P C 2
H1AB H 0.964902 1.270895 -0.203072 0.260 Uiso 0.468(18) 1 calc R U P C 2
H1AC H 0.901669 1.213910 -0.177426 0.260 Uiso 0.468(18) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.352(6) . ?
C1 C2 1.403(7) . ?
C1 H1 0.9500 . ?
C2 N2 1.334(6) . ?
C2 C6 1.427(7) . ?
C3 N2 1.334(6) . ?
C3 C4 1.383(7) . ?
C3 C25 1.475(7) . ?
C4 N1 1.338(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.474(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N3 1.346(6) . ?
C6 C7 1.418(7) . ?
C7 C8 1.426(7) . ?
C7 C10 1.499(8) . ?
C8 C9 1.387(8) . ?
C8 C12 1.498(8) . ?
C9 N3 1.381(6) . ?
C9 C14 1.447(8) . ?
C10 C11 1.512(8) . ?
C10 H10M 0.9900 . ?
C10 H10N 0.9900 . ?
C11 H11N 0.9800 . ?
C11 H11O 0.9800 . ?
C11 H11P 0.9800 . ?
C12 C13 1.476(10) . ?
C12 H12P 0.9900 . ?
C12 H12Q 0.9900 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C14 N4 1.377(7) . ?
C14 C15 1.380(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.421(9) . ?
C15 C18 1.561(10) . ?
C16 C17 1.405(9) . ?
C16 C20 1.534(9) . ?
C17 N4 1.352(7) . ?
C17 C22 1.469(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.464(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.638(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O1 1.191(7) . ?
C22 O2 1.350(7) . ?
C23 O2 1.457(8) . ?
C23 C24 1.534(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.368(7) . ?
C25 N5 1.378(6) . ?
C26 C27 1.426(7) . ?
C26 C29 1.530(7) . ?
C27 C28 1.384(7) . ?
C27 C31 1.499(8) . ?
C28 N5 1.350(6) . ?
C28 C33 1.479(8) . ?
C29 C30 1.475(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.501(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N6 1.360(7) . ?
C33 C34 1.368(8) . ?
C34 C35 1.398(8) . ?
C34 C37 1.499(9) . ?
C35 C36 1.379(8) . ?
C35 C39 1.530(9) . ?
C36 N6 1.370(6) . ?
C36 C41 1.460(9) . ?
C37 C38 1.498(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.514(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O3 1.210(7) . ?
C41 O4 1.355(7) . ?
C42 O4 1.464(6) . ?
C42 C43 1.498(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4A 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
C87 N14 1.326(6) . ?
C87 C88 1.374(7) . ?
C87 C92 1.445(8) . ?
C88 N13 1.357(6) . ?
C88 H88 0.9500 . ?
C89 N14 1.345(6) . ?
C89 C90 1.386(7) . ?
C89 C111 1.457(7) . ?
C90 N13 1.328(6) . ?
C90 H90 0.9500 . ?
C91 N13 1.462(6) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 N15 1.373(7) . ?
C92 C93 1.374(8) . ?
C93 C94 1.412(8) . ?
C93 C96 1.512(9) . ?
C94 C95 1.366(9) . ?
C94 C98 1.522(9) . ?
C95 N15 1.374(7) . ?
C95 C100 1.433(9) . ?
C96 C97 1.518(9) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.504(10) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 N16 1.351(7) . ?
C100 C101 1.386(9) . ?
C101 C102 1.403(9) . ?
C101 C104 1.542(9) . ?
C102 C103 1.369(9) . ?
C102 C106 1.520(10) . ?
C103 N16 1.370(8) . ?
C103 C108 1.444(10) . ?
C104 C105 1.518(12) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C105 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C106 C107 1.511(13) . ?
C106 H10F 0.9900 . ?
C106 H10G 0.9900 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C108 O9 1.201(8) . ?
C108 O10 1.336(8) . ?
C109 O10 1.473(12) . ?
C109 C110 1.509(13) . ?
C109 H10K 0.9900 . ?
C109 H10L 0.9900 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 N17 1.372(6) . ?
C111 C112 1.401(7) . ?
C112 C113 1.411(7) . ?
C112 C115 1.515(8) . ?
C113 C114 1.376(7) . ?
C113 C117 1.498(7) . ?
C114 N17 1.366(6) . ?
C114 C119 1.470(8) . ?
C115 C116 1.521(9) . ?
C115 H11D 0.9900 . ?
C115 H11E 0.9900 . ?
C116 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C117 C118 1.506(10) . ?
C117 H11I 0.9900 . ?
C117 H11J 0.9900 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C118 H11M 0.9800 . ?
C119 N18 1.361(6) . ?
C119 C120 1.375(7) . ?
C120 C121 1.417(7) . ?
C120 C123 1.508(8) . ?
C121 C122 1.374(7) . ?
C121 C125 1.503(8) . ?
C122 N18 1.376(6) . ?
C122 C127 1.442(8) . ?
C123 C124 1.474(9) . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C124 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C125 C126 1.484(9) . ?
C125 H12F 0.9900 . ?
C125 H12G 0.9900 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C127 O11 1.228(6) . ?
C127 O12 1.334(6) . ?
C128 O12 1.458(6) . ?
C128 C129 1.508(8) . ?
C128 H12K 0.9900 . ?
C128 H12L 0.9900 . ?
C129 H12M 0.9800 . ?
C129 H12N 0.9800 . ?
C129 H12O 0.9800 . ?
N14 H14 0.8800 . ?
N15 H15 0.8800 . ?
N16 H16 0.8800 . ?
N17 H17 0.8800 . ?
N18 H18 0.8800 . ?
O10 C132 1.513(13) . ?
C44 N7 1.327(6) . ?
C44 C45 1.382(7) . ?
C44 H44 0.9500 . ?
C45 N8 1.345(7) . ?
C45 C49 1.466(8) . ?
C46 N8 1.331(6) . ?
C46 C47 1.404(7) . ?
C46 C68 1.439(7) . ?
C47 N7 1.325(6) . ?
C47 H47 0.9500 . ?
C48 N7 1.492(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N9 1.376(6) . ?
C49 C50 1.383(7) . ?
C50 C51 1.409(7) . ?
C50 C53 1.491(8) . ?
C51 C52 1.376(8) . ?
C51 C55 1.509(8) . ?
C52 N9 1.376(6) . ?
C52 C57 1.462(8) . ?
C53 C54 1.520(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.534(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N10 1.370(7) . ?
C57 C58 1.382(8) . ?
C58 C59 1.408(8) . ?
C58 C61 1.520(8) . ?
C59 C60 1.393(7) . ?
C59 C63 1.510(9) . ?
C59 C63A 1.552(16) . ?
C60 N10 1.348(6) . ?
C60 C65 1.447(8) . ?
C61 C62 1.522(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.558(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 O5 1.225(7) . ?
C65 O6 1.352(7) . ?
C66 O6 1.494(7) . ?
C66 C67 1.507(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N11 1.368(6) . ?
C68 C69 1.394(7) . ?
C69 C70 1.410(8) . ?
C69 C72 1.537(9) . ?
C70 C71 1.375(8) . ?
C70 C74 1.537(9) . ?
C71 N11 1.369(7) . ?
C71 C76 1.461(8) . ?
C72 C73 1.428(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.460(12) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 N12 1.356(7) . ?
C76 C77 1.402(8) . ?
C77 C78 1.412(8) . ?
C77 C80 1.481(8) . ?
C78 C79 1.388(8) . ?
C78 C82 1.475(9) . ?
C79 N12 1.368(7) . ?
C79 C84 1.474(8) . ?
C80 C81 1.475(9) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.551(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O7 1.196(7) . ?
C84 O8 1.349(7) . ?
C85 O8 1.446(6) . ?
C85 C86 1.500(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N8 H8 0.8800 . ?
N9 H9 0.8800 . ?
N10 H10 0.8800 . ?
N11 H11 0.8800 . ?
N12 H12 0.8800 . ?
C130 F3 1.308(7) . ?
C130 F2 1.339(7) . ?
C130 F1 1.339(7) . ?
C130 S1 1.786(7) . ?
O13 S1 1.425(5) . ?
O14 S1 1.417(4) . ?
O15 S1 1.432(5) . ?
C131 F4 1.325(8) . ?
C131 F5 1.328(7) . ?
C131 F6 1.335(8) . ?
C131 S2 1.786(7) . ?
O16 S2 1.441(4) . ?
O17 S2 1.441(4) . ?
O18 S2 1.442(4) . ?
C63A C64A 1.55(2) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C132 C1A 1.473(17) . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?

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
N1 C1 C2 118.2(5) . . ?
N1 C1 H1 120.9 . . ?
C2 C1 H1 120.9 . . ?
N2 C2 C1 120.1(4) . . ?
N2 C2 C6 117.2(5) . . ?
C1 C2 C6 122.7(5) . . ?
N2 C3 C4 120.6(5) . . ?
N2 C3 C25 119.9(5) . . ?
C4 C3 C25 119.4(4) . . ?
N1 C4 C3 119.0(4) . . ?
N1 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 107.1(4) . . ?
N3 C6 C2 117.8(5) . . ?
C7 C6 C2 135.2(5) . . ?
C6 C7 C8 106.7(5) . . ?
C6 C7 C10 128.7(5) . . ?
C8 C7 C10 124.6(5) . . ?
C9 C8 C7 107.7(5) . . ?
C9 C8 C12 125.6(5) . . ?
C7 C8 C12 126.7(6) . . ?
N3 C9 C8 106.9(5) . . ?
N3 C9 C14 121.6(6) . . ?
C8 C9 C14 131.3(5) . . ?
C7 C10 C11 114.8(6) . . ?
C7 C10 H10M 108.6 . . ?
C11 C10 H10M 108.6 . . ?
C7 C10 H10N 108.6 . . ?
C11 C10 H10N 108.6 . . ?
H10M C10 H10N 107.5 . . ?
C10 C11 H11N 109.5 . . ?
C10 C11 H11O 109.5 . . ?
H11N C11 H11O 109.5 . . ?
C10 C11 H11P 109.5 . . ?
H11N C11 H11P 109.5 . . ?
H11O C11 H11P 109.5 . . ?
C13 C12 C8 113.6(6) . . ?
C13 C12 H12P 108.9 . . ?
C8 C12 H12P 108.9 . . ?
C13 C12 H12Q 108.9 . . ?
C8 C12 H12Q 108.9 . . ?
H12P C12 H12Q 107.7 . . ?
C12 C13 H13C 109.5 . . ?
C12 C13 H13D 109.5 . . ?
H13C C13 H13D 109.5 . . ?
C12 C13 H13E 109.5 . . ?
H13C C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
N4 C14 C15 107.1(5) . . ?
N4 C14 C9 120.2(5) . . ?
C15 C14 C9 132.2(6) . . ?
N4 C14 H14A 119.9 . . ?
C9 C14 H14A 119.9 . . ?
C14 C15 C16 108.9(6) . . ?
C14 C15 C18 125.7(7) . . ?
C16 C15 C18 125.2(7) . . ?
C17 C16 C15 105.1(6) . . ?
C17 C16 C20 129.2(7) . . ?
C15 C16 C20 125.2(7) . . ?
N4 C17 C16 109.0(5) . . ?
N4 C17 C22 118.7(6) . . ?
C16 C17 C22 132.2(6) . . ?
N4 C17 H17A 120.7 . . ?
C22 C17 H17A 120.7 . . ?
C19 C18 C15 110.5(9) . . ?
C19 C18 H18A 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C21 111.8(8) . . ?
C16 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C16 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 O2 124.3(6) . . ?
O1 C22 C17 124.2(6) . . ?
O2 C22 C17 111.5(7) . . ?
O2 C23 C24 105.6(6) . . ?
O2 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
O2 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N5 107.9(4) . . ?
C26 C25 C3 131.9(5) . . ?
N5 C25 C3 119.9(4) . . ?
C25 C26 C27 107.6(4) . . ?
C25 C26 C29 127.7(5) . . ?
C27 C26 C29 124.7(5) . . ?
C28 C27 C26 106.2(5) . . ?
C28 C27 C31 125.8(5) . . ?
C26 C27 C31 127.9(5) . . ?
N5 C28 C27 108.9(5) . . ?
N5 C28 C33 121.9(5) . . ?
C27 C28 C33 129.2(5) . . ?
C30 C29 C26 113.9(6) . . ?
C30 C29 H29A 108.8 . . ?
C26 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C26 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C32 112.0(6) . . ?
C27 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C27 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 C34 107.3(5) . . ?
N6 C33 C28 120.5(6) . . ?
C34 C33 C28 132.2(6) . . ?
C33 C34 C35 108.6(6) . . ?
C33 C34 C37 125.1(6) . . ?
C35 C34 C37 126.2(7) . . ?
C36 C35 C34 106.8(6) . . ?
C36 C35 C39 127.3(6) . . ?
C34 C35 C39 125.8(7) . . ?
N6 C36 C35 107.6(5) . . ?
N6 C36 C41 117.0(6) . . ?
C35 C36 C41 135.2(6) . . ?
C38 C37 C34 114.0(6) . . ?
C38 C37 H37A 108.7 . . ?
C34 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C34 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C35 111.8(6) . . ?
C40 C39 H39A 109.3 . . ?
C35 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C35 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 O4 123.8(6) . . ?
O3 C41 C36 125.2(6) . . ?
O4 C41 C36 111.0(7) . . ?
O4 C42 C43 106.5(5) . . ?
O4 C42 H42A 110.4 . . ?
C43 C42 H42A 110.4 . . ?
O4 C42 H42B 110.4 . . ?
C43 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C4 N1 C1 121.4(4) . . ?
C4 N1 C5 119.2(4) . . ?
C1 N1 C5 119.4(4) . . ?
C2 N2 C3 120.4(4) . . ?
C2 N2 H2 119.8 . . ?
C3 N2 H2 119.8 . . ?
C6 N3 C9 111.6(5) . . ?
C6 N3 H3 124.2 . . ?
C9 N3 H3 124.2 . . ?
C17 N4 C14 109.8(5) . . ?
C17 N4 H4A 125.1 . . ?
C14 N4 H4A 125.1 . . ?
C28 N5 C25 109.4(4) . . ?
C28 N5 H5 125.3 . . ?
C25 N5 H5 125.3 . . ?
C33 N6 C36 109.7(5) . . ?
C33 N6 H6 125.1 . . ?
C36 N6 H6 125.1 . . ?
C22 O2 C23 115.3(5) . . ?
C41 O4 C42 115.5(5) . . ?
N14 C87 C88 120.6(5) . . ?
N14 C87 C92 115.8(6) . . ?
C88 C87 C92 123.5(6) . . ?
N13 C88 C87 119.3(5) . . ?
N13 C88 H88 120.4 . . ?
C87 C88 H88 120.4 . . ?
N14 C89 C90 120.3(5) . . ?
N14 C89 C111 119.7(5) . . ?
C90 C89 C111 120.0(5) . . ?
N13 C90 C89 119.2(5) . . ?
N13 C90 H90 120.4 . . ?
C89 C90 H90 120.4 . . ?
N13 C91 H91A 109.5 . . ?
N13 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N13 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N15 C92 C93 105.7(5) . . ?
N15 C92 C87 118.9(6) . . ?
C93 C92 C87 135.3(7) . . ?
C92 C93 C94 108.9(6) . . ?
C92 C93 C96 127.0(7) . . ?
C94 C93 C96 124.2(6) . . ?
C95 C94 C93 107.4(6) . . ?
C95 C94 C98 125.7(7) . . ?
C93 C94 C98 126.8(7) . . ?
C94 C95 N15 106.9(6) . . ?
C94 C95 C100 131.8(6) . . ?
N15 C95 C100 120.9(7) . . ?
C93 C96 C97 111.2(6) . . ?
C93 C96 H96A 109.4 . . ?
C97 C96 H96A 109.4 . . ?
C93 C96 H96B 109.4 . . ?
C97 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 C94 111.6(6) . . ?
C99 C98 H98A 109.3 . . ?
C94 C98 H98A 109.3 . . ?
C99 C98 H98B 109.3 . . ?
C94 C98 H98B 109.3 . . ?
H98A C98 H98B 108.0 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N16 C100 C101 106.2(6) . . ?
N16 C100 C95 119.9(6) . . ?
C101 C100 C95 133.7(6) . . ?
C100 C101 C102 109.0(6) . . ?
C100 C101 C104 124.7(8) . . ?
C102 C101 C104 126.3(7) . . ?
C103 C102 C101 106.1(6) . . ?
C103 C102 C106 126.9(8) . . ?
C101 C102 C106 127.0(7) . . ?
C102 C103 N16 108.3(6) . . ?
C102 C103 C108 133.7(8) . . ?
N16 C103 C108 118.1(7) . . ?
C105 C104 C101 107.6(9) . . ?
C105 C104 H10A 110.2 . . ?
C101 C104 H10A 110.2 . . ?
C105 C104 H10B 110.2 . . ?
C101 C104 H10B 110.2 . . ?
H10A C104 H10B 108.5 . . ?
C104 C105 H10C 109.5 . . ?
C104 C105 H10D 109.5 . . ?
H10C C105 H10D 109.5 . . ?
C104 C105 H10E 109.5 . . ?
H10C C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C107 C106 C102 105.8(10) . . ?
C107 C106 H10F 110.6 . . ?
C102 C106 H10F 110.6 . . ?
C107 C106 H10G 110.6 . . ?
C102 C106 H10G 110.6 . . ?
H10F C106 H10G 108.7 . . ?
C106 C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C107 H10J 109.5 . . ?
H10H C107 H10J 109.5 . . ?
H10I C107 H10J 109.5 . . ?
O9 C108 O10 123.4(7) . . ?
O9 C108 C103 123.2(8) . . ?
O10 C108 C103 113.5(7) . . ?
O10 C109 C110 96.3(11) . . ?
O10 C109 H10K 112.5 . . ?
C110 C109 H10K 112.5 . . ?
O10 C109 H10L 112.5 . . ?
C110 C109 H10L 112.5 . . ?
H10K C109 H10L 110.0 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N17 C111 C112 107.6(4) . . ?
N17 C111 C89 121.1(5) . . ?
C112 C111 C89 130.4(5) . . ?
C111 C112 C113 106.9(5) . . ?
C111 C112 C115 126.8(5) . . ?
C113 C112 C115 126.3(6) . . ?
C114 C113 C112 107.5(5) . . ?
C114 C113 C117 125.4(5) . . ?
C112 C113 C117 127.1(6) . . ?
N17 C114 C113 108.7(5) . . ?
N17 C114 C119 121.7(5) . . ?
C113 C114 C119 129.6(5) . . ?
C112 C115 C116 113.5(6) . . ?
C112 C115 H11D 108.9 . . ?
C116 C115 H11D 108.9 . . ?
C112 C115 H11E 108.9 . . ?
C116 C115 H11E 108.9 . . ?
H11D C115 H11E 107.7 . . ?
C115 C116 H11F 109.5 . . ?
C115 C116 H11G 109.5 . . ?
H11F C116 H11G 109.5 . . ?
C115 C116 H11H 109.5 . . ?
H11F C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C113 C117 C118 111.6(6) . . ?
C113 C117 H11I 109.3 . . ?
C118 C117 H11I 109.3 . . ?
C113 C117 H11J 109.3 . . ?
C118 C117 H11J 109.3 . . ?
H11I C117 H11J 108.0 . . ?
C117 C118 H11K 109.5 . . ?
C117 C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C117 C118 H11M 109.5 . . ?
H11K C118 H11M 109.5 . . ?
H11L C118 H11M 109.5 . . ?
N18 C119 C120 108.8(5) . . ?
N18 C119 C114 120.0(5) . . ?
C120 C119 C114 131.2(5) . . ?
C119 C120 C121 106.9(5) . . ?
C119 C120 C123 125.6(5) . . ?
C121 C120 C123 127.4(6) . . ?
C122 C121 C120 107.3(5) . . ?
C122 C121 C125 127.6(5) . . ?
C120 C121 C125 125.0(5) . . ?
C121 C122 N18 108.2(5) . . ?
C121 C122 C127 133.7(6) . . ?
N18 C122 C127 118.0(5) . . ?
C124 C123 C120 112.7(6) . . ?
C124 C123 H12A 109.1 . . ?
C120 C123 H12A 109.1 . . ?
C124 C123 H12B 109.1 . . ?
C120 C123 H12B 109.1 . . ?
H12A C123 H12B 107.8 . . ?
C123 C124 H12C 109.5 . . ?
C123 C124 H12D 109.5 . . ?
H12C C124 H12D 109.5 . . ?
C123 C124 H12E 109.5 . . ?
H12C C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C126 C125 C121 113.5(6) . . ?
C126 C125 H12F 108.9 . . ?
C121 C125 H12F 108.9 . . ?
C126 C125 H12G 108.9 . . ?
C121 C125 H12G 108.9 . . ?
H12F C125 H12G 107.7 . . ?
C125 C126 H12H 109.5 . . ?
C125 C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C125 C126 H12J 109.5 . . ?
H12H C126 H12J 109.5 . . ?
H12I C126 H12J 109.5 . . ?
O11 C127 O12 122.6(5) . . ?
O11 C127 C122 123.6(5) . . ?
O12 C127 C122 113.9(6) . . ?
O12 C128 C129 105.2(5) . . ?
O12 C128 H12K 110.7 . . ?
C129 C128 H12K 110.7 . . ?
O12 C128 H12L 110.7 . . ?
C129 C128 H12L 110.7 . . ?
H12K C128 H12L 108.8 . . ?
C128 C129 H12M 109.5 . . ?
C128 C129 H12N 109.5 . . ?
H12M C129 H12N 109.5 . . ?
C128 C129 H12O 109.5 . . ?
H12M C129 H12O 109.5 . . ?
H12N C129 H12O 109.5 . . ?
C90 N13 C88 120.6(5) . . ?
C90 N13 C91 119.4(5) . . ?
C88 N13 C91 120.0(5) . . ?
C87 N14 C89 119.8(5) . . ?
C87 N14 H14 120.1 . . ?
C89 N14 H14 120.1 . . ?
C92 N15 C95 111.1(5) . . ?
C92 N15 H15 124.5 . . ?
C95 N15 H15 124.5 . . ?
C100 N16 C103 110.4(5) . . ?
C100 N16 H16 124.8 . . ?
C103 N16 H16 124.8 . . ?
C114 N17 C111 109.3(4) . . ?
C114 N17 H17 125.4 . . ?
C111 N17 H17 125.4 . . ?
C119 N18 C122 108.8(4) . . ?
C119 N18 H18 125.6 . . ?
C122 N18 H18 125.6 . . ?
C108 O10 C109 120.2(9) . . ?
C108 O10 C132 109.3(7) . . ?
C127 O12 C128 116.5(4) . . ?
N7 C44 C45 118.7(5) . . ?
N7 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
N8 C45 C44 121.0(5) . . ?
N8 C45 C49 115.4(5) . . ?
C44 C45 C49 123.6(6) . . ?
N8 C46 C47 119.1(5) . . ?
N8 C46 C68 117.9(5) . . ?
C47 C46 C68 122.9(5) . . ?
N7 C47 C46 119.9(5) . . ?
N7 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
N7 C48 H48A 109.5 . . ?
N7 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N7 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 C50 108.0(5) . . ?
N9 C49 C45 116.5(6) . . ?
C50 C49 C45 135.4(5) . . ?
C49 C50 C51 106.6(5) . . ?
C49 C50 C53 126.9(5) . . ?
C51 C50 C53 126.3(6) . . ?
C52 C51 C50 108.9(6) . . ?
C52 C51 C55 124.7(5) . . ?
C50 C51 C55 126.3(6) . . ?
C51 C52 N9 106.9(5) . . ?
C51 C52 C57 130.9(5) . . ?
N9 C52 C57 121.9(6) . . ?
C50 C53 C54 112.0(5) . . ?
C50 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C50 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 C56 111.7(5) . . ?
C51 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
C51 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N10 C57 C58 108.0(5) . . ?
N10 C57 C52 120.7(5) . . ?
C58 C57 C52 131.3(6) . . ?
C57 C58 C59 106.9(5) . . ?
C57 C58 C61 124.7(6) . . ?
C59 C58 C61 128.2(6) . . ?
C60 C59 C58 107.4(5) . . ?
C60 C59 C63 130.1(8) . . ?
C58 C59 C63 122.4(8) . . ?
C60 C59 C63A 121.5(13) . . ?
C58 C59 C63A 128.9(13) . . ?
N10 C60 C59 107.7(5) . . ?
N10 C60 C65 116.8(5) . . ?
C59 C60 C65 135.3(6) . . ?
C58 C61 C62 112.6(6) . . ?
C58 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
C58 C61 H61B 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 C64 101.3(9) . . ?
C59 C63 H63A 111.5 . . ?
C64 C63 H63A 111.5 . . ?
C59 C63 H63B 111.5 . . ?
C64 C63 H63B 111.5 . . ?
H63A C63 H63B 109.3 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O5 C65 O6 122.8(6) . . ?
O5 C65 C60 123.0(5) . . ?
O6 C65 C60 114.1(6) . . ?
O6 C66 C67 104.1(5) . . ?
O6 C66 H66A 110.9 . . ?
C67 C66 H66A 110.9 . . ?
O6 C66 H66B 110.9 . . ?
C67 C66 H66B 110.9 . . ?
H66A C66 H66B 109.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N11 C68 C69 107.1(5) . . ?
N11 C68 C46 122.2(5) . . ?
C69 C68 C46 130.6(5) . . ?
C68 C69 C70 107.1(5) . . ?
C68 C69 C72 127.8(6) . . ?
C70 C69 C72 124.8(5) . . ?
C71 C70 C69 108.1(5) . . ?
C71 C70 C74 125.1(7) . . ?
C69 C70 C74 126.6(6) . . ?
N11 C71 C70 107.4(5) . . ?
N11 C71 C76 124.9(5) . . ?
C70 C71 C76 127.7(6) . . ?
C73 C72 C69 110.4(8) . . ?
C73 C72 H72A 109.6 . . ?
C69 C72 H72A 109.6 . . ?
C73 C72 H72B 109.6 . . ?
C69 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C70 112.2(7) . . ?
C75 C74 H74A 109.2 . . ?
C70 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C70 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N12 C76 C77 108.0(5) . . ?
N12 C76 C71 119.8(6) . . ?
C77 C76 C71 132.0(6) . . ?
C76 C77 C78 106.9(5) . . ?
C76 C77 C80 125.1(6) . . ?
C78 C77 C80 127.9(6) . . ?
C79 C78 C77 107.1(5) . . ?
C79 C78 C82 125.6(6) . . ?
C77 C78 C82 127.3(6) . . ?
N12 C79 C78 108.2(5) . . ?
N12 C79 C84 116.1(6) . . ?
C78 C79 C84 135.5(6) . . ?
C81 C80 C77 112.2(6) . . ?
C81 C80 H80A 109.2 . . ?
C77 C80 H80A 109.2 . . ?
C81 C80 H80B 109.2 . . ?
C77 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 C83 112.7(6) . . ?
C78 C82 H82A 109.1 . . ?
C83 C82 H82A 109.1 . . ?
C78 C82 H82B 109.1 . . ?
C83 C82 H82B 109.1 . . ?
H82A C82 H82B 107.8 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O7 C84 O8 123.1(5) . . ?
O7 C84 C79 124.8(6) . . ?
O8 C84 C79 112.0(6) . . ?
O8 C85 C86 108.4(5) . . ?
O8 C85 H85A 110.0 . . ?
C86 C85 H85A 110.0 . . ?
O8 C85 H85B 110.0 . . ?
C86 C85 H85B 110.0 . . ?
H85A C85 H85B 108.4 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C47 N7 C44 121.5(5) . . ?
C47 N7 C48 117.9(5) . . ?
C44 N7 C48 120.6(5) . . ?
C46 N8 C45 119.8(5) . . ?
C46 N8 H8 120.1 . . ?
C45 N8 H8 120.1 . . ?
C52 N9 C49 109.7(5) . . ?
C52 N9 H9 125.2 . . ?
C49 N9 H9 125.2 . . ?
C60 N10 C57 110.0(5) . . ?
C60 N10 H10 125.0 . . ?
C57 N10 H10 125.0 . . ?
C68 N11 C71 110.3(4) . . ?
C68 N11 H11 124.9 . . ?
C71 N11 H11 124.9 . . ?
C76 N12 C79 109.8(5) . . ?
C76 N12 H12 125.1 . . ?
C79 N12 H12 125.1 . . ?
C65 O6 C66 113.1(5) . . ?
C84 O8 C85 116.2(5) . . ?
F3 C130 F2 107.1(6) . . ?
F3 C130 F1 106.9(6) . . ?
F2 C130 F1 104.7(6) . . ?
F3 C130 S1 114.8(6) . . ?
F2 C130 S1 111.5(5) . . ?
F1 C130 S1 111.2(5) . . ?
O14 S1 O13 114.2(3) . . ?
O14 S1 O15 116.2(3) . . ?
O13 S1 O15 115.5(3) . . ?
O14 S1 C130 103.6(3) . . ?
O13 S1 C130 100.5(3) . . ?
O15 S1 C130 103.9(4) . . ?
F4 C131 F5 105.9(6) . . ?
F4 C131 F6 105.3(7) . . ?
F5 C131 F6 107.1(6) . . ?
F4 C131 S2 114.4(5) . . ?
F5 C131 S2 111.6(6) . . ?
F6 C131 S2 112.1(5) . . ?
O17 S2 O16 115.7(3) . . ?
O17 S2 O18 114.0(3) . . ?
O16 S2 O18 115.6(3) . . ?
O17 S2 C131 101.6(3) . . ?
O16 S2 C131 103.7(3) . . ?
O18 S2 C131 103.6(3) . . ?
C64A C63A C59 95.3(15) . . ?
C64A C63A H63C 112.7 . . ?
C59 C63A H63C 112.7 . . ?
C64A C63A H63D 112.7 . . ?
C59 C63A H63D 112.7 . . ?
H63C C63A H63D 110.2 . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C1A C132 O10 98.3(12) . . ?
C1A C132 H13A 112.1 . . ?
O10 C132 H13A 112.1 . . ?
C1A C132 H13B 112.1 . . ?
O10 C132 H13B 112.1 . . ?
H13A C132 H13B 109.7 . . ?
C132 C1A H1AA 109.5 . . ?
C132 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C132 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

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
N1 C1 C2 N2 0.6(8) . . . . ?
N1 C1 C2 C6 179.2(5) . . . . ?
N2 C3 C4 N1 -1.5(8) . . . . ?
C25 C3 C4 N1 177.0(5) . . . . ?
N2 C2 C6 N3 3.7(8) . . . . ?
C1 C2 C6 N3 -174.9(5) . . . . ?
N2 C2 C6 C7 -176.9(6) . . . . ?
C1 C2 C6 C7 4.5(10) . . . . ?
N3 C6 C7 C8 0.8(6) . . . . ?
C2 C6 C7 C8 -178.7(6) . . . . ?
N3 C6 C7 C10 -179.0(6) . . . . ?
C2 C6 C7 C10 1.5(11) . . . . ?
C6 C7 C8 C9 0.9(7) . . . . ?
C10 C7 C8 C9 -179.2(6) . . . . ?
C6 C7 C8 C12 -177.8(6) . . . . ?
C10 C7 C8 C12 2.1(10) . . . . ?
C7 C8 C9 N3 -2.2(7) . . . . ?
C12 C8 C9 N3 176.5(6) . . . . ?
C7 C8 C9 C14 172.7(6) . . . . ?
C12 C8 C9 C14 -8.6(11) . . . . ?
C6 C7 C10 C11 79.9(8) . . . . ?
C8 C7 C10 C11 -99.9(7) . . . . ?
C9 C8 C12 C13 -87.6(9) . . . . ?
C7 C8 C12 C13 90.8(9) . . . . ?
N3 C9 C14 N4 122.6(6) . . . . ?
C8 C9 C14 N4 -51.7(10) . . . . ?
N3 C9 C14 C15 -48.8(11) . . . . ?
C8 C9 C14 C15 137.0(8) . . . . ?
N4 C14 C15 C16 2.2(8) . . . . ?
C9 C14 C15 C16 174.3(7) . . . . ?
N4 C14 C15 C18 176.9(7) . . . . ?
C9 C14 C15 C18 -10.9(13) . . . . ?
C14 C15 C16 C17 -1.3(9) . . . . ?
C18 C15 C16 C17 -176.1(8) . . . . ?
C14 C15 C16 C20 -174.3(8) . . . . ?
C18 C15 C16 C20 10.9(13) . . . . ?
C15 C16 C17 N4 -0.1(8) . . . . ?
C20 C16 C17 N4 172.5(8) . . . . ?
C15 C16 C17 C22 -179.1(7) . . . . ?
C20 C16 C17 C22 -6.5(15) . . . . ?
C14 C15 C18 C19 -96.2(11) . . . . ?
C16 C15 C18 C19 77.7(12) . . . . ?
C17 C16 C20 C21 -73.1(12) . . . . ?
C15 C16 C20 C21 98.2(11) . . . . ?
N4 C17 C22 O1 -2.3(11) . . . . ?
C16 C17 C22 O1 176.7(8) . . . . ?
N4 C17 C22 O2 178.2(6) . . . . ?
C16 C17 C22 O2 -2.9(11) . . . . ?
N2 C3 C25 C26 6.5(10) . . . . ?
C4 C3 C25 C26 -172.1(6) . . . . ?
N2 C3 C25 N5 179.4(5) . . . . ?
C4 C3 C25 N5 0.9(8) . . . . ?
N5 C25 C26 C27 0.5(7) . . . . ?
C3 C25 C26 C27 174.1(6) . . . . ?
N5 C25 C26 C29 -177.5(6) . . . . ?
C3 C25 C26 C29 -3.9(11) . . . . ?
C25 C26 C27 C28 -1.3(7) . . . . ?
C29 C26 C27 C28 176.8(6) . . . . ?
C25 C26 C27 C31 178.5(6) . . . . ?
C29 C26 C27 C31 -3.4(11) . . . . ?
C26 C27 C28 N5 1.6(7) . . . . ?
C31 C27 C28 N5 -178.2(6) . . . . ?
C26 C27 C28 C33 -175.8(6) . . . . ?
C31 C27 C28 C33 4.3(11) . . . . ?
C25 C26 C29 C30 -81.7(8) . . . . ?
C27 C26 C29 C30 100.6(7) . . . . ?
C28 C27 C31 C32 88.8(8) . . . . ?
C26 C27 C31 C32 -91.0(9) . . . . ?
N5 C28 C33 N6 -118.9(6) . . . . ?
C27 C28 C33 N6 58.3(9) . . . . ?
N5 C28 C33 C34 59.2(9) . . . . ?
C27 C28 C33 C34 -123.6(8) . . . . ?
N6 C33 C34 C35 -0.4(6) . . . . ?
C28 C33 C34 C35 -178.7(6) . . . . ?
N6 C33 C34 C37 -177.5(6) . . . . ?
C28 C33 C34 C37 4.2(10) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C37 C34 C35 C36 177.2(6) . . . . ?
C33 C34 C35 C39 -178.0(6) . . . . ?
C37 C34 C35 C39 -1.0(10) . . . . ?
C34 C35 C36 N6 0.1(6) . . . . ?
C39 C35 C36 N6 178.3(6) . . . . ?
C34 C35 C36 C41 -173.7(6) . . . . ?
C39 C35 C36 C41 4.4(11) . . . . ?
C33 C34 C37 C38 74.0(9) . . . . ?
C35 C34 C37 C38 -102.6(8) . . . . ?
C36 C35 C39 C40 -83.7(9) . . . . ?
C34 C35 C39 C40 94.1(8) . . . . ?
N6 C36 C41 O3 0.7(8) . . . . ?
C35 C36 C41 O3 174.2(6) . . . . ?
N6 C36 C41 O4 -177.5(4) . . . . ?
C35 C36 C41 O4 -4.0(9) . . . . ?
C3 C4 N1 C1 -1.3(8) . . . . ?
C3 C4 N1 C5 -179.0(5) . . . . ?
C2 C1 N1 C4 1.8(8) . . . . ?
C2 C1 N1 C5 179.4(5) . . . . ?
C1 C2 N2 C3 -3.5(8) . . . . ?
C6 C2 N2 C3 177.9(5) . . . . ?
C4 C3 N2 C2 3.9(8) . . . . ?
C25 C3 N2 C2 -174.6(5) . . . . ?
C7 C6 N3 C9 -2.3(6) . . . . ?
C2 C6 N3 C9 177.3(5) . . . . ?
C8 C9 N3 C6 2.9(7) . . . . ?
C14 C9 N3 C6 -172.6(6) . . . . ?
C16 C17 N4 C14 1.4(8) . . . . ?
C22 C17 N4 C14 -179.4(6) . . . . ?
C15 C14 N4 C17 -2.2(7) . . . . ?
C9 C14 N4 C17 -175.5(6) . . . . ?
C27 C28 N5 C25 -1.3(7) . . . . ?
C33 C28 N5 C25 176.3(5) . . . . ?
C26 C25 N5 C28 0.5(6) . . . . ?
C3 C25 N5 C28 -174.0(5) . . . . ?
C34 C33 N6 C36 0.5(6) . . . . ?
C28 C33 N6 C36 179.0(5) . . . . ?
C35 C36 N6 C33 -0.4(6) . . . . ?
C41 C36 N6 C33 174.8(5) . . . . ?
O1 C22 O2 C23 4.6(10) . . . . ?
C17 C22 O2 C23 -175.8(6) . . . . ?
C24 C23 O2 C22 168.7(7) . . . . ?
O3 C41 O4 C42 -6.1(8) . . . . ?
C36 C41 O4 C42 172.1(4) . . . . ?
C43 C42 O4 C41 -175.3(5) . . . . ?
N14 C87 C88 N13 -0.9(8) . . . . ?
C92 C87 C88 N13 -178.5(5) . . . . ?
N14 C89 C90 N13 2.3(7) . . . . ?
C111 C89 C90 N13 -177.4(5) . . . . ?
N14 C87 C92 N15 -14.2(7) . . . . ?
C88 C87 C92 N15 163.6(5) . . . . ?
N14 C87 C92 C93 169.0(6) . . . . ?
C88 C87 C92 C93 -13.3(10) . . . . ?
N15 C92 C93 C94 -0.7(6) . . . . ?
C87 C92 C93 C94 176.4(6) . . . . ?
N15 C92 C93 C96 177.8(6) . . . . ?
C87 C92 C93 C96 -5.1(11) . . . . ?
C92 C93 C94 C95 -0.5(7) . . . . ?
C96 C93 C94 C95 -179.0(6) . . . . ?
C92 C93 C94 C98 176.9(6) . . . . ?
C96 C93 C94 C98 -1.7(10) . . . . ?
C93 C94 C95 N15 1.6(7) . . . . ?
C98 C94 C95 N15 -175.9(6) . . . . ?
C93 C94 C95 C100 -171.1(6) . . . . ?
C98 C94 C95 C100 11.5(11) . . . . ?
C92 C93 C96 C97 -70.7(8) . . . . ?
C94 C93 C96 C97 107.5(7) . . . . ?
C95 C94 C98 C99 92.7(9) . . . . ?
C93 C94 C98 C99 -84.2(9) . . . . ?
C94 C95 C100 N16 50.7(9) . . . . ?
N15 C95 C100 N16 -121.1(6) . . . . ?
C94 C95 C100 C101 -134.1(8) . . . . ?
N15 C95 C100 C101 54.1(10) . . . . ?
N16 C100 C101 C102 -0.3(8) . . . . ?
C95 C100 C101 C102 -176.0(7) . . . . ?
N16 C100 C101 C104 179.5(7) . . . . ?
C95 C100 C101 C104 3.8(13) . . . . ?
C100 C101 C102 C103 0.2(9) . . . . ?
C104 C101 C102 C103 -179.5(8) . . . . ?
C100 C101 C102 C106 -177.0(8) . . . . ?
C104 C101 C102 C106 3.3(15) . . . . ?
C101 C102 C103 N16 -0.1(9) . . . . ?
C106 C102 C103 N16 177.1(8) . . . . ?
C101 C102 C103 C108 179.1(8) . . . . ?
C106 C102 C103 C108 -3.7(15) . . . . ?
C100 C101 C104 C105 90.9(11) . . . . ?
C102 C101 C104 C105 -89.4(12) . . . . ?
C103 C102 C106 C107 86.2(12) . . . . ?
C101 C102 C106 C107 -97.2(12) . . . . ?
C102 C103 C108 O9 -177.3(8) . . . . ?
N16 C103 C108 O9 1.9(11) . . . . ?
C102 C103 C108 O10 1.2(13) . . . . ?
N16 C103 C108 O10 -179.7(6) . . . . ?
N14 C89 C111 N17 -177.3(5) . . . . ?
C90 C89 C111 N17 2.3(8) . . . . ?
N14 C89 C111 C112 -9.5(9) . . . . ?
C90 C89 C111 C112 170.1(6) . . . . ?
N17 C111 C112 C113 -0.7(6) . . . . ?
C89 C111 C112 C113 -169.8(6) . . . . ?
N17 C111 C112 C115 178.4(6) . . . . ?
C89 C111 C112 C115 9.4(10) . . . . ?
C111 C112 C113 C114 1.2(7) . . . . ?
C115 C112 C113 C114 -178.0(6) . . . . ?
C111 C112 C113 C117 -179.8(6) . . . . ?
C115 C112 C113 C117 1.1(11) . . . . ?
C112 C113 C114 N17 -1.2(7) . . . . ?
C117 C113 C114 N17 179.7(6) . . . . ?
C112 C113 C114 C119 177.4(6) . . . . ?
C117 C113 C114 C119 -1.7(10) . . . . ?
C111 C112 C115 C116 79.0(8) . . . . ?
C113 C112 C115 C116 -102.0(7) . . . . ?
C114 C113 C117 C118 -87.7(9) . . . . ?
C112 C113 C117 C118 93.4(9) . . . . ?
N17 C114 C119 N18 120.7(6) . . . . ?
C113 C114 C119 N18 -57.8(9) . . . . ?
N17 C114 C119 C120 -60.6(9) . . . . ?
C113 C114 C119 C120 120.9(8) . . . . ?
N18 C119 C120 C121 0.4(7) . . . . ?
C114 C119 C120 C121 -178.4(6) . . . . ?
N18 C119 C120 C123 177.4(5) . . . . ?
C114 C119 C120 C123 -1.5(11) . . . . ?
C119 C120 C121 C122 0.4(7) . . . . ?
C123 C120 C121 C122 -176.5(6) . . . . ?
C119 C120 C121 C125 176.3(6) . . . . ?
C123 C120 C121 C125 -0.6(10) . . . . ?
C120 C121 C122 N18 -1.0(7) . . . . ?
C125 C121 C122 N18 -176.8(6) . . . . ?
C120 C121 C122 C127 176.1(6) . . . . ?
C125 C121 C122 C127 0.3(11) . . . . ?
C119 C120 C123 C124 -70.4(8) . . . . ?
C121 C120 C123 C124 106.0(8) . . . . ?
C122 C121 C125 C126 82.4(8) . . . . ?
C120 C121 C125 C126 -92.7(7) . . . . ?
C121 C122 C127 O11 -176.8(6) . . . . ?
N18 C122 C127 O11 0.0(9) . . . . ?
C121 C122 C127 O12 2.5(10) . . . . ?
N18 C122 C127 O12 179.4(5) . . . . ?
C89 C90 N13 C88 0.0(7) . . . . ?
C89 C90 N13 C91 177.1(5) . . . . ?
C87 C88 N13 C90 -0.7(7) . . . . ?
C87 C88 N13 C91 -177.8(5) . . . . ?
C88 C87 N14 C89 3.2(7) . . . . ?
C92 C87 N14 C89 -179.0(4) . . . . ?
C90 C89 N14 C87 -3.9(7) . . . . ?
C111 C89 N14 C87 175.7(5) . . . . ?
C93 C92 N15 C95 1.7(6) . . . . ?
C87 C92 N15 C95 -176.0(4) . . . . ?
C94 C95 N15 C92 -2.1(6) . . . . ?
C100 C95 N15 C92 171.6(5) . . . . ?
C101 C100 N16 C103 0.2(7) . . . . ?
C95 C100 N16 C103 176.7(6) . . . . ?
C102 C103 N16 C100 -0.1(8) . . . . ?
C108 C103 N16 C100 -179.4(6) . . . . ?
C113 C114 N17 C111 0.8(6) . . . . ?
C119 C114 N17 C111 -178.0(5) . . . . ?
C112 C111 N17 C114 0.0(6) . . . . ?
C89 C111 N17 C114 170.3(5) . . . . ?
C120 C119 N18 C122 -1.0(6) . . . . ?
C114 C119 N18 C122 178.0(5) . . . . ?
C121 C122 N18 C119 1.2(6) . . . . ?
C127 C122 N18 C119 -176.4(5) . . . . ?
O9 C108 O10 C109 -17.9(13) . . . . ?
C103 C108 O10 C109 163.6(9) . . . . ?
O9 C108 O10 C132 9.8(13) . . . . ?
C103 C108 O10 C132 -168.6(11) . . . . ?
C110 C109 O10 C108 104.1(15) . . . . ?
O11 C127 O12 C128 5.9(8) . . . . ?
C122 C127 O12 C128 -173.5(5) . . . . ?
C129 C128 O12 C127 171.2(5) . . . . ?
N7 C44 C45 N8 0.9(8) . . . . ?
N7 C44 C45 C49 -179.9(5) . . . . ?
N8 C46 C47 N7 -1.0(8) . . . . ?
C68 C46 C47 N7 177.3(5) . . . . ?
N8 C45 C49 N9 12.2(7) . . . . ?
C44 C45 C49 N9 -167.0(5) . . . . ?
N8 C45 C49 C50 -172.6(6) . . . . ?
C44 C45 C49 C50 8.2(9) . . . . ?
N9 C49 C50 C51 -0.4(6) . . . . ?
C45 C49 C50 C51 -175.9(6) . . . . ?
N9 C49 C50 C53 -176.4(5) . . . . ?
C45 C49 C50 C53 8.1(10) . . . . ?
C49 C50 C51 C52 1.2(6) . . . . ?
C53 C50 C51 C52 177.2(5) . . . . ?
C49 C50 C51 C55 -176.9(5) . . . . ?
C53 C50 C51 C55 -0.9(9) . . . . ?
C50 C51 C52 N9 -1.5(6) . . . . ?
C55 C51 C52 N9 176.7(5) . . . . ?
C50 C51 C52 C57 171.6(5) . . . . ?
C55 C51 C52 C57 -10.3(9) . . . . ?
C49 C50 C53 C54 72.2(8) . . . . ?
C51 C50 C53 C54 -103.1(6) . . . . ?
C52 C51 C55 C56 -93.9(8) . . . . ?
C50 C51 C55 C56 83.9(8) . . . . ?
C51 C52 C57 N10 -53.7(9) . . . . ?
N9 C52 C57 N10 118.5(6) . . . . ?
C51 C52 C57 C58 129.9(7) . . . . ?
N9 C52 C57 C58 -57.9(9) . . . . ?
N10 C57 C58 C59 1.6(7) . . . . ?
C52 C57 C58 C59 178.4(6) . . . . ?
N10 C57 C58 C61 175.8(6) . . . . ?
C52 C57 C58 C61 -7.5(11) . . . . ?
C57 C58 C59 C60 -2.0(7) . . . . ?
C61 C58 C59 C60 -175.8(6) . . . . ?
C57 C58 C59 C63 174.9(8) . . . . ?
C61 C58 C59 C63 1.1(12) . . . . ?
C57 C58 C59 C63A -165.0(13) . . . . ?
C61 C58 C59 C63A 21.1(16) . . . . ?
C58 C59 C60 N10 1.6(7) . . . . ?
C63 C59 C60 N10 -175.0(9) . . . . ?
C63A C59 C60 N10 166.2(12) . . . . ?
C58 C59 C60 C65 177.8(7) . . . . ?
C63 C59 C60 C65 1.2(14) . . . . ?
C63A C59 C60 C65 -17.6(15) . . . . ?
C57 C58 C61 C62 -79.5(9) . . . . ?
C59 C58 C61 C62 93.3(9) . . . . ?
C60 C59 C63 C64 -97.0(11) . . . . ?
C58 C59 C63 C64 86.8(12) . . . . ?
N10 C60 C65 O5 -0.7(9) . . . . ?
C59 C60 C65 O5 -176.7(7) . . . . ?
N10 C60 C65 O6 -179.1(5) . . . . ?
C59 C60 C65 O6 4.9(11) . . . . ?
N8 C46 C68 N11 -177.5(5) . . . . ?
C47 C46 C68 N11 4.1(8) . . . . ?
N8 C46 C68 C69 6.3(9) . . . . ?
C47 C46 C68 C69 -172.1(6) . . . . ?
N11 C68 C69 C70 -1.3(7) . . . . ?
C46 C68 C69 C70 175.3(6) . . . . ?
N11 C68 C69 C72 -174.9(7) . . . . ?
C46 C68 C69 C72 1.7(11) . . . . ?
C68 C69 C70 C71 0.7(7) . . . . ?
C72 C69 C70 C71 174.6(7) . . . . ?
C68 C69 C70 C74 175.9(7) . . . . ?
C72 C69 C70 C74 -10.2(12) . . . . ?
C69 C70 C71 N11 0.1(7) . . . . ?
C74 C70 C71 N11 -175.1(7) . . . . ?
C69 C70 C71 C76 180.0(6) . . . . ?
C74 C70 C71 C76 4.7(11) . . . . ?
C68 C69 C72 C73 -85.1(9) . . . . ?
C70 C69 C72 C73 102.4(8) . . . . ?
C71 C70 C74 C75 72.8(9) . . . . ?
C69 C70 C74 C75 -101.6(9) . . . . ?
N11 C71 C76 N12 -126.1(6) . . . . ?
C70 C71 C76 N12 54.0(9) . . . . ?
N11 C71 C76 C77 59.3(9) . . . . ?
C70 C71 C76 C77 -120.5(7) . . . . ?
N12 C76 C77 C78 -0.9(6) . . . . ?
C71 C76 C77 C78 174.2(6) . . . . ?
N12 C76 C77 C80 -177.3(5) . . . . ?
C71 C76 C77 C80 -2.2(10) . . . . ?
C76 C77 C78 C79 0.7(6) . . . . ?
C80 C77 C78 C79 176.9(5) . . . . ?
C76 C77 C78 C82 -176.1(6) . . . . ?
C80 C77 C78 C82 0.2(10) . . . . ?
C77 C78 C79 N12 -0.2(6) . . . . ?
C82 C78 C79 N12 176.6(6) . . . . ?
C77 C78 C79 C84 -174.0(6) . . . . ?
C82 C78 C79 C84 2.8(10) . . . . ?
C76 C77 C80 C81 82.4(8) . . . . ?
C78 C77 C80 C81 -93.2(8) . . . . ?
C79 C78 C82 C83 -84.2(8) . . . . ?
C77 C78 C82 C83 92.0(8) . . . . ?
N12 C79 C84 O7 0.5(8) . . . . ?
C78 C79 C84 O7 173.9(6) . . . . ?
N12 C79 C84 O8 -176.4(4) . . . . ?
C78 C79 C84 O8 -3.0(9) . . . . ?
C46 C47 N7 C44 -0.7(8) . . . . ?
C46 C47 N7 C48 -178.7(5) . . . . ?
C45 C44 N7 C47 0.8(8) . . . . ?
C45 C44 N7 C48 178.7(5) . . . . ?
C47 C46 N8 C45 2.7(7) . . . . ?
C68 C46 N8 C45 -175.7(5) . . . . ?
C44 C45 N8 C46 -2.7(8) . . . . ?
C49 C45 N8 C46 178.1(4) . . . . ?
C51 C52 N9 C49 1.3(6) . . . . ?
C57 C52 N9 C49 -172.6(5) . . . . ?
C50 C49 N9 C52 -0.5(6) . . . . ?
C45 C49 N9 C52 175.9(4) . . . . ?
C59 C60 N10 C57 -0.6(7) . . . . ?
C65 C60 N10 C57 -177.6(5) . . . . ?
C58 C57 N10 C60 -0.6(7) . . . . ?
C52 C57 N10 C60 -177.8(5) . . . . ?
C69 C68 N11 C71 1.5(6) . . . . ?
C46 C68 N11 C71 -175.5(5) . . . . ?
C70 C71 N11 C68 -1.0(7) . . . . ?
C76 C71 N11 C68 179.1(5) . . . . ?
C77 C76 N12 C79 0.8(6) . . . . ?
C71 C76 N12 C79 -175.0(5) . . . . ?
C78 C79 N12 C76 -0.4(6) . . . . ?
C84 C79 N12 C76 174.8(5) . . . . ?
O5 C65 O6 C66 3.1(8) . . . . ?
C60 C65 O6 C66 -178.5(5) . . . . ?
C67 C66 O6 C65 175.7(5) . . . . ?
O7 C84 O8 C85 -7.0(8) . . . . ?
C79 C84 O8 C85 170.0(4) . . . . ?
C86 C85 O8 C84 -172.5(5) . . . . ?
F3 C130 S1 O14 61.1(6) . . . . ?
F2 C130 S1 O14 -60.9(6) . . . . ?
F1 C130 S1 O14 -177.4(5) . . . . ?
F3 C130 S1 O13 -57.2(6) . . . . ?
F2 C130 S1 O13 -179.2(5) . . . . ?
F1 C130 S1 O13 64.4(6) . . . . ?
F3 C130 S1 O15 -177.0(5) . . . . ?
F2 C130 S1 O15 60.9(6) . . . . ?
F1 C130 S1 O15 -55.5(6) . . . . ?
F4 C131 S2 O17 54.4(7) . . . . ?
F5 C131 S2 O17 174.7(5) . . . . ?
F6 C131 S2 O17 -65.3(6) . . . . ?
F4 C131 S2 O16 -65.9(7) . . . . ?
F5 C131 S2 O16 54.3(6) . . . . ?
F6 C131 S2 O16 174.4(5) . . . . ?
F4 C131 S2 O18 173.0(6) . . . . ?
F5 C131 S2 O18 -66.8(6) . . . . ?
F6 C131 S2 O18 53.3(6) . . . . ?
C60 C59 C63A C64A 93.1(19) . . . . ?
C58 C59 C63A C64A -106.0(17) . . . . ?
C108 O10 C132 C1A -175.2(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4A O11 0.88 2.08 2.940(6) 164.2 1_546 yes
N6 H6 O5 0.88 1.94 2.802(7) 165.0 2_675 yes
N16 H16 O7 0.88 2.03 2.894(6) 166.0 . yes
N18 H18 O1 0.88 2.02 2.885(7) 167.6 1_564 yes
N10 H10 O3 0.88 2.04 2.893(6) 163.0 2_675 yes
N12 H12 O9 0.88 2.01 2.868(7) 163.8 . yes

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_240624d_0m
_database_code_depnum_ccdc_archive 'CCDC 2489939'
loop_
_audit_author_name
_audit_author_address
Zhan
;South Central Minzu University
China
;
_audit_update_record             
;
2025-09-20 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H55 F3 N6 O11 S'
_chemical_formula_weight         920.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   17.5583(16)
_cell_length_b                   17.8234(16)
_cell_length_c                   20.4700(17)
_cell_angle_alpha                95.950(4)
_cell_angle_beta                 92.330(4)
_cell_angle_gamma                102.751(4)
_cell_volume                     6201.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      42.09

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81732
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         42.485
_diffrn_reflns_theta_full        42.485
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             12959
_reflns_number_gt                7507
_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. 
  
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.048(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12959
_refine_ls_number_parameters     582
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.3666
_refine_ls_R_factor_gt           0.3156
_refine_ls_wR_factor_ref         0.6913
_refine_ls_wR_factor_gt          0.6573
_refine_ls_goodness_of_fit_ref   2.839
_refine_ls_restrained_S_all      2.850
_refine_ls_shift/su_max          0.459
_refine_ls_shift/su_mean         0.035

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
S1 S 0.7173(3) 0.1065(3) 0.3311(2) 0.1132(19) Uani 1 1 d . . . . .
S2 S 0.5996(4) 0.0582(4) 0.7973(3) 0.169(3) Uiso 1 1 d D . . . .
O1 O 0.5910(6) 0.2605(7) 0.6306(5) 0.118(3) Uiso 1 1 d . . . . .
O4 O 0.4652(6) 0.5664(7) 0.5561(6) 0.125(4) Uiso 1 1 d . . . . .
O6 O 0.6137(5) 0.1393(5) 0.7809(5) 0.111(3) Uiso 1 1 d D . . . .
N1 N 0.4802(6) 0.2218(6) 0.5127(6) 0.088(3) Uiso 1 1 d . . . . .
H1 H 0.515442 0.226124 0.545538 0.106 Uiso 1 1 calc R U . . .
O8 O 0.6430(6) 0.1286(7) 0.3424(5) 0.124(4) Uani 1 1 d . . . . .
N4 N 0.5693(6) 0.1174(6) 0.5052(5) 0.083(3) Uiso 1 1 d . . . . .
N6 N 0.6884(7) 0.1515(7) 0.6006(6) 0.097(4) Uiso 1 1 d . . . . .
H6 H 0.659725 0.186160 0.599811 0.117 Uiso 1 1 calc R U . . .
N8 N 0.6796(7) 0.2063(7) 1.0236(6) 0.095(4) Uiso 1 1 d . . . . .
F1 F 0.6387(6) -0.0347(6) 0.8680(5) 0.149(4) Uiso 1 1 d . . . . .
O10 O 0.6319(6) 0.3936(7) 0.6365(6) 0.128(4) Uiso 1 1 d . . . . .
O12 O 0.7484(6) 0.1205(6) 0.2704(5) 0.114(4) Uani 1 1 d . . . . .
N10 N 0.5697(7) 0.2765(8) 0.7659(7) 0.112(4) Uiso 1 1 d . . . . .
H10 H 0.566555 0.228041 0.749993 0.135 Uiso 1 1 calc R U . . .
F14 F 0.7643(6) 0.1701(7) 0.4520(6) 0.157(4) Uani 1 1 d . . . . .
O16 O 0.8085(7) 0.4037(8) 0.8704(7) 0.142(4) Uiso 1 1 d . . . . .
O18 O 0.4043(7) 0.5672(7) 0.6540(6) 0.133(4) Uiso 1 1 d . . . . .
F20 F 0.8598(7) 0.1618(9) 0.3838(7) 0.189(7) Uani 1 1 d . . . . .
N22 N 0.4364(7) 0.4055(7) 0.5487(7) 0.106(4) Uiso 1 1 d . . . . .
H22 H 0.447993 0.422762 0.510709 0.127 Uiso 1 1 calc R U . . .
O24 O 0.7182(7) 0.0311(8) 0.3517(6) 0.132(4) Uani 1 1 d . . . . .
O25 O 0.5662(6) -0.0045(6) 0.7428(5) 0.127(4) Uiso 1 1 d D . . . .
O13 O 0.7536(7) 0.2793(7) 0.8869(6) 0.136(4) Uiso 1 1 d . . . . .
N11 N 0.8339(8) 0.2517(8) 1.0060(7) 0.118(4) Uiso 1 1 d . . . . .
H11 H 0.803081 0.255603 0.972085 0.142 Uiso 1 1 calc R U . . .
F3 F 0.6881(7) 0.0865(8) 0.9021(6) 0.178(4) Uiso 1 1 d D . . . .
F7 F 0.7882(6) 0.2459(7) 0.3760(6) 0.160(4) Uani 1 1 d . . . . .
O15 O 1.0579(7) 0.5302(8) 0.9351(7) 0.137(4) Uiso 1 1 d . . . . .
O2 O 1.1382(12) 0.1376(9) 0.7205(11) 0.247(11) Uani 1 1 d . . . . .
C1 C 0.2930(14) 0.4082(15) 0.7184(13) 0.186(9) Uiso 1 1 d . . . . .
H1A H 0.273817 0.422668 0.676997 0.280 Uiso 1 1 calc R U . . .
H1B H 0.276928 0.439145 0.755524 0.280 Uiso 1 1 calc R U . . .
H1C H 0.271039 0.353095 0.721029 0.280 Uiso 1 1 calc R U . . .
N3 N 0.5498(6) -0.0015(6) 0.4077(5) 0.075(3) Uiso 1 1 d . . . . .
N7 N 0.6166(6) 0.1370(6) 1.1265(6) 0.089(3) Uiso 1 1 d . . . . .
N2 N 0.7613(7) 0.2329(8) 0.7528(7) 0.116(4) Uiso 1 1 d . . . . .
H2 H 0.737470 0.194964 0.774154 0.140 Uiso 1 1 calc R U . . .
N9 N 0.5906(7) 0.2429(7) 0.9257(6) 0.107(4) Uiso 1 1 d . . . . .
H9 H 0.641179 0.262570 0.925912 0.129 Uiso 1 1 calc R U . . .
O17 O 1.0292(7) -0.0188(8) 0.7821(7) 0.156(5) Uani 1 1 d . . . . .
N5 N 0.9846(7) 0.3803(7) 0.9570(6) 0.118(4) Uiso 1 1 d G . . . .
H5 H 0.975244 0.416960 0.985666 0.142 Uiso 1 1 calc R U . . .
C74 C 0.9592(8) 0.2993(8) 0.9595(7) 0.143(7) Uiso 1 1 d G . . . .
C4 C 0.9868(12) 0.2606(7) 0.9043(10) 0.230(12) Uiso 1 1 d DG . . . .
C21 C 1.0292(11) 0.3176(11) 0.8677(7) 0.209(11) Uiso 1 1 d DG . . . .
C35 C 1.0279(8) 0.3916(8) 0.9003(7) 0.123(6) Uiso 1 1 d G . . . .
O9 O 1.1037(8) 0.4804(8) 0.8423(7) 0.148(4) Uiso 1 1 d . . . . .
O19 O 0.7893(11) -0.0084(11) 1.0952(10) 0.215(7) Uiso 1 1 d . . . . .
O5 O 0.881(6) -0.045(7) 1.030(5) 0.76(6) Uiso 1 1 d . . . . .
C6 C 0.6050(7) 0.0057(7) 0.4562(6) 0.078(4) Uiso 1 1 d . . . . .
H6A H 0.636990 -0.030888 0.456366 0.094 Uiso 1 1 calc R U . . .
C8 C 0.5699(9) 0.1455(8) 1.0801(7) 0.096(5) Uiso 1 1 d . . . . .
H8 H 0.515107 0.126923 1.081860 0.116 Uiso 1 1 calc R U . . .
C10 C 0.5497(9) 0.1941(9) 0.9729(8) 0.100(5) Uiso 1 1 d . . . . .
C12 C 0.5092(8) 0.0482(8) 0.4060(7) 0.088(4) Uiso 1 1 d . . . . .
H12 H 0.471456 0.042938 0.370303 0.105 Uiso 1 1 calc R U . . .
C14 C 0.3890(9) 0.2474(9) 0.4481(8) 0.105(5) Uiso 1 1 d . . . . .
O21 O 0.265(2) 0.430(2) 0.926(2) 0.381(17) Uiso 1 1 d . . . . .
O11 O 0.8057(14) -0.247(4) 1.0548(17) 0.51(4) Uani 1 1 d . . . . .
O23 O 0.4701(15) 0.2889(16) 0.1513(14) 0.285(10) Uiso 1 1 d . . . . .
C16 C 0.6012(9) 0.1838(9) 1.0241(8) 0.098(5) Uiso 1 1 d . . . . .
C18 C 0.6156(7) 0.0657(8) 0.5057(7) 0.078(4) Uiso 1 1 d . . . . .
C20 C 0.9144(10) 0.2720(10) 1.0107(9) 0.115(5) Uiso 1 1 d . . . . .
C22 C 0.8088(10) 0.2223(10) 1.0685(9) 0.114(5) Uiso 1 1 d . . . . .
C24 C 0.7486(10) -0.0351(10) 0.5442(9) 0.123(6) Uiso 1 1 d . . . . .
H24A H 0.769878 -0.062010 0.578111 0.148 Uiso 1 1 calc R U . . .
H24B H 0.698938 -0.069226 0.524463 0.148 Uiso 1 1 calc R U . . .
C26 C 0.7740(11) 0.2254(11) 0.6873(10) 0.130(6) Uiso 1 1 d . . . . .
C28 C 0.4709(10) 0.1768(10) 0.9551(9) 0.116(5) Uiso 1 1 d . . . . .
C30 C 0.4355(9) 0.1699(10) 0.2969(8) 0.116(5) Uiso 1 1 d . . . . .
H30A H 0.407289 0.188833 0.262094 0.173 Uiso 1 1 calc R U . . .
H30B H 0.457091 0.126970 0.277865 0.173 Uiso 1 1 calc R U . . .
H30C H 0.478139 0.211976 0.317389 0.173 Uiso 1 1 calc R U . . .
C32 C 0.5329(9) 0.2513(9) 0.8810(8) 0.101(5) Uiso 1 1 d . . . . .
C34 C 0.4069(8) 0.3266(9) 0.6250(8) 0.096(4) Uiso 1 1 d . . . . .
C36 C 0.7317(8) 0.0421(9) 0.5775(8) 0.102(5) Uiso 1 1 d . . . . .
C38 C 0.4041(11) 0.0440(11) 0.9733(10) 0.143(7) Uiso 1 1 d . . . . .
H38A H 0.405019 0.028490 0.926032 0.214 Uiso 1 1 calc R U . . .
H38B H 0.356295 0.014419 0.989772 0.214 Uiso 1 1 calc R U . . .
H38C H 0.449904 0.033712 0.996556 0.214 Uiso 1 1 calc R U . . .
C40 C 0.4271(8) 0.3287(9) 0.5604(7) 0.090(4) Uiso 1 1 d . . . . .
C42 C 0.4056(9) 0.1284(9) 0.9847(8) 0.108(5) Uiso 1 1 d . . . . .
H42A H 0.355770 0.137282 0.966210 0.130 Uiso 1 1 calc R U . . .
H42B H 0.409278 0.144560 1.032705 0.130 Uiso 1 1 calc R U . . .
C44 C 0.4250(9) 0.4507(10) 0.6039(8) 0.105(5) Uiso 1 1 d . . . . .
C46 C 0.7850(11) 0.3277(12) 0.8475(10) 0.129(6) Uiso 1 1 d . . . . .
C48 C 0.7508(9) 0.1576(10) 0.6433(8) 0.102(5) Uiso 1 1 d . . . . .
C50 C 0.4067(9) 0.3968(10) 0.6511(8) 0.110(5) Uiso 1 1 d . . . . .
C52 C 0.7259(8) 0.1960(8) 1.0711(7) 0.086(4) Uiso 1 1 d . . . . .
C54 C 0.5378(8) -0.0708(8) 0.3594(7) 0.089(4) Uiso 1 1 d . . . . .
H54A H 0.579983 -0.064377 0.329084 0.134 Uiso 1 1 calc R U . . .
H54B H 0.487393 -0.077828 0.334524 0.134 Uiso 1 1 calc R U . . .
H54C H 0.538128 -0.116263 0.382404 0.134 Uiso 1 1 calc R U . . .
C56 C 0.4320(9) 0.5298(10) 0.5992(9) 0.108(5) Uiso 1 1 d . . . . .
C58 C 0.5832(9) 0.1047(10) 1.1875(8) 0.114(5) Uiso 1 1 d . . . . .
H58A H 0.606756 0.139947 1.226625 0.170 Uiso 1 1 calc R U . . .
H58B H 0.594854 0.053828 1.190328 0.170 Uiso 1 1 calc R U . . .
H58C H 0.526378 0.099540 1.185058 0.170 Uiso 1 1 calc R U . . .
C60 C 0.4322(8) 0.2697(8) 0.5079(7) 0.088(4) Uiso 1 1 d . . . . .
C62 C 0.5175(8) 0.1118(8) 0.4554(7) 0.086(4) Uiso 1 1 d . . . . .
C64 C 0.3787(9) 0.1416(9) 0.3493(7) 0.103(5) Uiso 1 1 d . . . . .
H64A H 0.326967 0.152480 0.338710 0.124 Uiso 1 1 calc R U . . .
H64B H 0.371827 0.085012 0.349445 0.124 Uiso 1 1 calc R U . . .
C66 C 0.6945(8) 0.1634(8) 1.1271(7) 0.089(4) Uiso 1 1 d . . . . .
H66 H 0.727599 0.160341 1.164153 0.106 Uiso 1 1 calc R U . . .
C70 C 0.8400(15) 0.4509(15) 0.7352(12) 0.174(8) Uiso 1 1 d . . . . .
H70 H 0.809837 0.487641 0.727164 0.209 Uiso 1 1 calc R U . . .
C72 C 0.4022(13) 0.6509(13) 0.6470(11) 0.171(8) Uiso 1 1 d . . . . .
H72A H 0.365776 0.652453 0.609884 0.256 Uiso 1 1 calc R U . . .
H72B H 0.454656 0.679844 0.639220 0.256 Uiso 1 1 calc R U . . .
H72C H 0.384734 0.674297 0.687545 0.256 Uiso 1 1 calc R U . . .
C76 C 0.7884(18) 0.1723(13) 0.3871(10) 0.142(8) Uani 1 1 d . . . . .
C78 C 0.3638(12) 0.1366(13) 0.8060(11) 0.159(7) Uiso 1 1 d . . . . .
H78A H 0.333871 0.145708 0.767339 0.239 Uiso 1 1 calc R U . . .
H78B H 0.331247 0.096650 0.828738 0.239 Uiso 1 1 calc R U . . .
H78C H 0.410454 0.119221 0.792037 0.239 Uiso 1 1 calc R U . . .
C80 C 0.5676(12) 0.3784(14) 0.8306(12) 0.156(7) Uiso 1 1 d D . . . .
C82 C 1.1330(16) 0.5598(16) 0.8249(14) 0.190(9) Uiso 1 1 d . . . . .
H82A H 1.177710 0.587556 0.855650 0.228 Uiso 1 1 calc R U . . .
H82B H 1.091157 0.588950 0.827979 0.228 Uiso 1 1 calc R U . . .
C84 C 0.7954(11) 0.4263(11) 0.9371(10) 0.138(6) Uiso 1 1 d . . . . .
H84A H 0.823791 0.400773 0.967634 0.166 Uiso 1 1 calc R U . . .
H84B H 0.738889 0.412904 0.944658 0.166 Uiso 1 1 calc R U . . .
F2 F 0.7215(12) 0.0395(12) 0.8047(10) 0.265(8) Uiso 1 1 d D . . . .
C86 C 0.8842(12) 0.1894(12) 1.1719(10) 0.145(7) Uiso 1 1 d . . . . .
H86A H 0.842810 0.142480 1.175298 0.174 Uiso 1 1 calc R U . . .
H86B H 0.935777 0.175956 1.176164 0.174 Uiso 1 1 calc R U . . .
C43 C 0.6793(12) 0.4697(12) 0.5522(11) 0.158(7) Uiso 1 1 d . . . . .
H43A H 0.675987 0.471545 0.504526 0.237 Uiso 1 1 calc R U . . .
H43B H 0.734141 0.486381 0.569153 0.237 Uiso 1 1 calc R U . . .
H43C H 0.648920 0.504144 0.573461 0.237 Uiso 1 1 calc R U . . .
C11 C 0.9376(12) 0.2508(12) 1.0703(11) 0.142(7) Uiso 1 1 d . . . . .
C45 C 0.4655(10) 0.2160(10) 0.8967(9) 0.118(5) Uiso 1 1 d . . . . .
C47 C 0.3126(11) 0.1977(12) 0.6240(10) 0.144(7) Uiso 1 1 d . . . . .
H47A H 0.322181 0.185305 0.577790 0.217 Uiso 1 1 calc R U . . .
H47B H 0.268922 0.223788 0.626621 0.217 Uiso 1 1 calc R U . . .
H47C H 0.299475 0.149898 0.644958 0.217 Uiso 1 1 calc R U . . .
C3 C 0.8049(11) -0.0213(11) 0.4924(10) 0.137(6) Uiso 1 1 d . . . . .
H3A H 0.784739 -0.056747 0.452572 0.206 Uiso 1 1 calc R U . . .
H3B H 0.855313 -0.030338 0.507980 0.206 Uiso 1 1 calc R U . . .
H3C H 0.812067 0.032307 0.482379 0.206 Uiso 1 1 calc R U . . .
C49 C 0.8148(12) 0.3546(13) 0.7317(11) 0.147(7) Uiso 1 1 d . . . . .
C25 C 0.8074(10) 0.3067(11) 0.6707(10) 0.130(6) Uiso 1 1 d . . . . .
C51 C 0.3231(10) 0.2872(10) 0.4279(9) 0.124(6) Uiso 1 1 d . . . . .
H51A H 0.273990 0.247227 0.417272 0.148 Uiso 1 1 calc R U . . .
H51B H 0.314481 0.322948 0.465837 0.148 Uiso 1 1 calc R U . . .
C13 C 0.3773(12) 0.4223(13) 0.7210(11) 0.154(7) Uiso 1 1 d . . . . .
H13A H 0.395624 0.392891 0.754535 0.185 Uiso 1 1 calc R U . . .
H13B H 0.399950 0.478067 0.734146 0.185 Uiso 1 1 calc R U . . .
C53 C 0.8442(13) 0.0681(14) 0.6723(12) 0.171(8) Uiso 1 1 d . . . . .
H53A H 0.836615 0.073306 0.720067 0.205 Uiso 1 1 calc R U . . .
H53B H 0.844841 0.013456 0.658044 0.205 Uiso 1 1 calc R U . . .
O27 O 1.143(2) 0.036(2) 0.7168(18) 0.345(14) Uiso 1 1 d . . . . .
C55 C 0.8787(12) 0.2514(13) 1.2233(11) 0.158(7) Uiso 1 1 d . . . . .
H55A H 0.915458 0.299335 1.215903 0.237 Uiso 1 1 calc R U . . .
H55B H 0.891837 0.236708 1.266502 0.237 Uiso 1 1 calc R U . . .
H55C H 0.825334 0.259547 1.221951 0.237 Uiso 1 1 calc R U . . .
C7 C 0.9121(19) 0.1140(19) 0.6607(16) 0.230(12) Uiso 1 1 d . . . . .
H7A H 0.918777 0.109641 0.613221 0.344 Uiso 1 1 calc R U . . .
H7B H 0.955132 0.098395 0.683538 0.344 Uiso 1 1 calc R U . . .
H7C H 0.912117 0.167811 0.676647 0.344 Uiso 1 1 calc R U . . .
C57 C 0.9162(17) 0.4602(16) 0.7528(14) 0.203(10) Uiso 1 1 d . . . . .
H57A H 0.940776 0.432397 0.718899 0.305 Uiso 1 1 calc R U . . .
H57B H 0.921798 0.439449 0.794803 0.305 Uiso 1 1 calc R U . . .
H57C H 0.941646 0.515384 0.757577 0.305 Uiso 1 1 calc R U . . .
C29 C 0.8272(14) 0.5144(14) 0.9464(13) 0.185(9) Uiso 1 1 d . . . . .
H29A H 0.869636 0.528199 0.917150 0.278 Uiso 1 1 calc R U . . .
H29B H 0.847261 0.531027 0.992236 0.278 Uiso 1 1 calc R U . . .
H29C H 0.785138 0.540084 0.935872 0.278 Uiso 1 1 calc R U . . .
C59 C 0.6584(11) 0.0380(10) 0.8451(8) 0.149(7) Uiso 1 1 d D . . . .
C15 C 1.0879(14) 0.3039(16) 0.8136(12) 0.190(9) Uiso 1 1 d D . . . .
C61 C 0.5846(16) 0.4879(14) 0.7578(17) 0.232(12) Uiso 1 1 d D . . . .
H61A H 0.562459 0.488013 0.712600 0.279 Uiso 1 1 calc R U . . .
H61B H 0.550462 0.508273 0.789128 0.279 Uiso 1 1 calc R U . . .
C31 C 0.6662(17) 0.5389(17) 0.7669(19) 0.265(15) Uiso 1 1 d D . . . .
H31A H 0.674675 0.571740 0.731127 0.398 Uiso 1 1 calc R U . . .
H31B H 0.704618 0.506413 0.766219 0.398 Uiso 1 1 calc R U . . .
H31C H 0.672350 0.571540 0.809183 0.398 Uiso 1 1 calc R U . . .
C63 C 0.892(2) 0.310(2) 0.5922(17) 0.241(13) Uiso 1 1 d . . . . .
H63A H 0.894554 0.293296 0.545268 0.361 Uiso 1 1 calc R U . . .
H63B H 0.900863 0.268498 0.617876 0.361 Uiso 1 1 calc R U . . .
H63C H 0.932773 0.356825 0.605513 0.361 Uiso 1 1 calc R U . . .
C2 C 1.1584(14) 0.5533(15) 0.7558(13) 0.183(9) Uiso 1 1 d . . . . .
H2A H 1.112146 0.539330 0.724814 0.275 Uiso 1 1 calc R U . . .
H2B H 1.188627 0.513223 0.750292 0.275 Uiso 1 1 calc R U . . .
H2C H 1.190908 0.603056 0.747313 0.275 Uiso 1 1 calc R U . . .
C65 C 0.4108(8) 0.1822(8) 0.4153(7) 0.095(4) Uiso 1 1 d . . . . .
C33 C 0.4678(8) 0.1635(8) 0.4590(7) 0.088(4) Uiso 1 1 d . . . . .
C67 C 0.5874(9) 0.3411(10) 0.7303(9) 0.104(5) Uiso 1 1 d . . . . .
C17 C 0.6752(9) 0.0819(9) 0.5573(8) 0.105(5) Uiso 1 1 d . . . . .
C69 C 0.6053(9) 0.3254(11) 0.6651(9) 0.109(5) Uiso 1 1 d . . . . .
C71 C 0.5580(9) 0.3027(11) 0.8318(9) 0.113(5) Uiso 1 1 d . . . . .
C9 C 0.7908(9) 0.3080(10) 0.7811(9) 0.108(5) Uiso 1 1 d . . . . .
C73 C 0.7727(9) 0.0920(10) 0.6323(8) 0.105(5) Uiso 1 1 d . . . . .
C37 C 0.5870(10) 0.4049(11) 0.7698(10) 0.131(6) Uiso 1 1 d D . . . .
C75 C 0.3843(9) 0.2499(9) 0.6588(8) 0.107(5) Uiso 1 1 d . . . . .
H75A H 0.428117 0.223191 0.657342 0.129 Uiso 1 1 calc R U . . .
H75B H 0.374689 0.262750 0.705473 0.129 Uiso 1 1 calc R U . . .
C19 C 0.3892(10) 0.2135(11) 0.8538(9) 0.129(6) Uiso 1 1 d . . . . .
H19A H 0.397932 0.258119 0.827819 0.155 Uiso 1 1 calc R U . . .
H19B H 0.346542 0.218256 0.883048 0.155 Uiso 1 1 calc R U . . .
C77 C 0.8734(11) 0.2211(10) 1.1046(9) 0.122(6) Uiso 1 1 d . . . . .
C39 C 1.0621(11) 0.4776(13) 0.8979(11) 0.133(6) Uiso 1 1 d . . . . .
C79 C 0.6448(11) 0.3827(12) 0.5677(11) 0.143(7) Uiso 1 1 d . . . . .
H79 H 0.635347 0.335916 0.538800 0.171 Uiso 1 1 calc R U . . .
C5 C 0.3403(12) 0.3317(13) 0.3702(11) 0.162(8) Uiso 1 1 d . . . . .
H5A H 0.352611 0.297693 0.333288 0.243 Uiso 1 1 calc R U . . .
H5B H 0.385032 0.375452 0.382083 0.243 Uiso 1 1 calc R U . . .
H5C H 0.294422 0.351014 0.357289 0.243 Uiso 1 1 calc R U . . .
C81 C 0.8246(15) 0.3233(14) 0.6026(12) 0.172(8) Uiso 1 1 d . . . . .
H81A H 0.784350 0.289761 0.570673 0.207 Uiso 1 1 calc R U . . .
H81B H 0.824952 0.378037 0.597758 0.207 Uiso 1 1 calc R U . . .
C85 C 1.0311(16) 0.2751(17) 1.0910(14) 0.206(10) Uiso 1 1 d . . . . .
H85A H 1.057851 0.307725 1.059345 0.309 Uiso 1 1 calc R U . . .
H85B H 1.051754 0.228260 1.090840 0.309 Uiso 1 1 calc R U . . .
H85C H 1.039964 0.303781 1.135105 0.309 Uiso 1 1 calc R U . . .
O3 O 0.5521(11) 0.0483(9) 0.8589(7) 0.242(8) Uiso 1 1 d D . . . .
C87 C 0.5000(17) 0.4448(18) 0.9110(15) 0.233(12) Uiso 1 1 d D . . . .
H87A H 0.476371 0.468119 0.876431 0.350 Uiso 1 1 calc R U . . .
H87B H 0.505198 0.478525 0.952680 0.350 Uiso 1 1 calc R U . . .
H87C H 0.466726 0.394074 0.916013 0.350 Uiso 1 1 calc R U . . .
C27 C 0.5795(18) 0.435(2) 0.8925(16) 0.270(15) Uiso 1 1 d D . . . .
H27A H 0.605523 0.414895 0.928480 0.324 Uiso 1 1 calc R U . . .
H27B H 0.612601 0.485448 0.884475 0.324 Uiso 1 1 calc R U . . .
C41 C 0.9108(17) 0.162(2) 0.8567(16) 0.246(13) Uiso 1 1 d D . . . .
H41A H 0.913341 0.133943 0.813136 0.369 Uiso 1 1 calc R U . . .
H41B H 0.899107 0.212019 0.851593 0.369 Uiso 1 1 calc R U . . .
H41C H 0.869555 0.131111 0.880197 0.369 Uiso 1 1 calc R U . . .
C23 C 0.9876(14) 0.1732(10) 0.8948(13) 0.186(9) Uiso 1 1 d D . . . .
H23A H 1.030148 0.160818 0.868486 0.223 Uiso 1 1 calc R U . . .
H23B H 0.984713 0.148576 0.936111 0.223 Uiso 1 1 calc R U . . .
C154 C 1.166(2) 0.282(3) 0.822(3) 0.38(3) Uiso 1 1 d D . . . .
H15A H 1.160164 0.227107 0.806497 0.575 Uiso 1 1 calc R U . . .
H15B H 1.184378 0.291663 0.868675 0.575 Uiso 1 1 calc R U . . .
H15C H 1.204253 0.313409 0.796414 0.575 Uiso 1 1 calc R U . . .


_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
S1 O12 1.401(10) . ?
S1 O24 1.452(12) . ?
S1 O8 1.466(10) . ?
S1 C76 1.79(2) . ?
S2 O6 1.487(9) . ?
S2 O25 1.495(9) . ?
S2 C59 1.519(15) . ?
S2 O3 1.544(10) . ?
O1 C69 1.262(17) . ?
O4 C56 1.242(17) . ?
N1 C60 1.333(15) . ?
N1 C33 1.407(16) . ?
N1 H1 0.8800 . ?
N4 C62 1.318(15) . ?
N4 C18 1.357(15) . ?
N6 C48 1.352(17) . ?
N6 C17 1.416(18) . ?
N6 H6 0.8800 . ?
N8 C52 1.297(16) . ?
N8 C16 1.347(16) . ?
F1 C59 1.401(18) . ?
O10 C69 1.398(18) . ?
O10 C79 1.43(2) . ?
N10 C67 1.410(18) . ?
N10 C71 1.418(19) . ?
N10 H10 0.8800 . ?
F14 C76 1.41(2) . ?
O16 C46 1.35(2) . ?
O16 C84 1.43(2) . ?
O18 C56 1.404(18) . ?
O18 C72 1.52(2) . ?
F20 C76 1.31(3) . ?
N22 C44 1.366(18) . ?
N22 C40 1.389(17) . ?
N22 H22 0.8800 . ?
O13 C46 1.29(2) . ?
N11 C20 1.376(18) . ?
N11 C22 1.48(2) . ?
N11 H11 0.8800 . ?
F3 C59 1.387(15) . ?
F7 C76 1.36(2) . ?
O15 C39 1.16(2) . ?
O2 O27 1.82(4) . ?
C1 C13 1.44(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N3 C12 1.256(14) . ?
N3 C6 1.334(14) . ?
N3 C54 1.470(15) . ?
N7 C8 1.271(16) . ?
N7 C66 1.345(16) . ?
N7 C58 1.515(18) . ?
N2 C26 1.37(2) . ?
N2 C9 1.379(19) . ?
N2 H2 0.8800 . ?
N9 C32 1.380(17) . ?
N9 C10 1.470(18) . ?
N9 H9 0.8800 . ?
N5 C35 1.4200 . ?
N5 C74 1.4200 . ?
N5 H5 0.8800 . ?
C74 C20 1.40(2) . ?
C74 C4 1.4200 . ?
C4 C21 1.4200 . ?
C4 C23 1.552(16) . ?
C21 C35 1.4200 . ?
C21 C15 1.580(17) . ?
C35 C39 1.52(2) . ?
O9 C39 1.38(2) . ?
O9 C82 1.48(3) . ?
C6 C18 1.371(17) . ?
C6 H6A 0.9500 . ?
C8 C16 1.459(19) . ?
C8 H8 0.9500 . ?
C10 C28 1.374(19) . ?
C10 C16 1.41(2) . ?
C12 C62 1.416(18) . ?
C12 H12 0.9500 . ?
C14 C60 1.386(19) . ?
C14 C65 1.417(19) . ?
C14 C51 1.55(2) . ?
C18 C17 1.416(19) . ?
C20 C11 1.39(2) . ?
C22 C77 1.33(2) . ?
C22 C52 1.43(2) . ?
C24 C3 1.48(2) . ?
C24 C36 1.56(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C48 1.40(2) . ?
C26 C25 1.52(2) . ?
C28 C45 1.46(2) . ?
C28 C42 1.47(2) . ?
C30 C64 1.54(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C45 1.28(2) . ?
C32 C71 1.45(2) . ?
C34 C50 1.310(19) . ?
C34 C40 1.385(19) . ?
C34 C75 1.58(2) . ?
C36 C17 1.414(19) . ?
C36 C73 1.42(2) . ?
C38 C42 1.49(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C60 1.444(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 C56 1.40(2) . ?
C44 C50 1.43(2) . ?
C46 C9 1.38(2) . ?
C48 C73 1.310(18) . ?
C50 C13 1.60(2) . ?
C52 C66 1.415(18) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C62 C33 1.401(17) . ?
C64 C65 1.49(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 H66 0.9500 . ?
C70 C57 1.34(3) . ?
C70 C49 1.67(3) . ?
C70 H70 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C78 C19 1.57(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 C71 1.33(2) . ?
C80 C37 1.40(3) . ?
C80 C27 1.514(18) . ?
C82 C2 1.50(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C84 C29 1.53(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
F2 C59 1.407(17) . ?
C86 C55 1.47(3) . ?
C86 C77 1.56(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C43 C79 1.60(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C11 C77 1.39(2) . ?
C11 C85 1.63(3) . ?
C45 C19 1.56(2) . ?
C47 C75 1.49(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C49 C9 1.39(2) . ?
C49 C25 1.42(3) . ?
C25 C81 1.48(3) . ?
C51 C5 1.49(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C53 C7 1.33(3) . ?
C53 C73 1.63(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C7 H7A 0.9805 . ?
C7 H7B 0.9805 . ?
C7 H7C 0.9805 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 C154 1.515(19) . ?
C61 C31 1.512(18) . ?
C61 C37 1.533(17) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C63 C81 1.28(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C65 C33 1.430(18) . ?
C67 C37 1.33(2) . ?
C67 C69 1.40(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C79 H79 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C87 C27 1.501(18) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C41 C23 1.492(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C154 H15A 0.9801 . ?
C154 H15B 0.9801 . ?
C154 H15C 0.9801 . ?

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
O12 S1 O24 115.8(8) . . ?
O12 S1 O8 116.1(7) . . ?
O24 S1 O8 112.2(7) . . ?
O12 S1 C76 101.6(9) . . ?
O24 S1 C76 103.8(10) . . ?
O8 S1 C76 105.4(12) . . ?
O6 S2 O25 116.9(6) . . ?
O6 S2 C59 117.9(8) . . ?
O25 S2 C59 114.6(7) . . ?
O6 S2 O3 111.1(7) . . ?
O25 S2 O3 111.1(7) . . ?
C59 S2 O3 78.8(12) . . ?
C60 N1 C33 111.9(12) . . ?
C60 N1 H1 124.1 . . ?
C33 N1 H1 124.1 . . ?
C62 N4 C18 119.7(12) . . ?
C48 N6 C17 111.1(13) . . ?
C48 N6 H6 124.4 . . ?
C17 N6 H6 124.5 . . ?
C52 N8 C16 122.0(13) . . ?
C69 O10 C79 115.1(14) . . ?
C67 N10 C71 108.6(14) . . ?
C67 N10 H10 125.7 . . ?
C71 N10 H10 125.7 . . ?
C46 O16 C84 117.5(16) . . ?
C56 O18 C72 113.6(15) . . ?
C44 N22 C40 111.0(14) . . ?
C44 N22 H22 124.5 . . ?
C40 N22 H22 124.5 . . ?
C20 N11 C22 107.2(14) . . ?
C20 N11 H11 126.4 . . ?
C22 N11 H11 126.4 . . ?
C13 C1 H1A 109.5 . . ?
C13 C1 H1B 109.6 . . ?
H1A C1 H1B 109.5 . . ?
C13 C1 H1C 109.3 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 N3 C6 120.1(12) . . ?
C12 N3 C54 123.0(11) . . ?
C6 N3 C54 116.8(11) . . ?
C8 N7 C66 122.7(14) . . ?
C8 N7 C58 119.0(12) . . ?
C66 N7 C58 117.8(12) . . ?
C26 N2 C9 110.9(16) . . ?
C26 N2 H2 124.5 . . ?
C9 N2 H2 124.6 . . ?
C32 N9 C10 105.5(13) . . ?
C32 N9 H9 127.2 . . ?
C10 N9 H9 127.2 . . ?
C35 N5 C74 108.0 . . ?
C35 N5 H5 126.0 . . ?
C74 N5 H5 126.0 . . ?
C20 C74 C4 132.2(13) . . ?
C20 C74 N5 119.8(13) . . ?
C4 C74 N5 108.0 . . ?
C21 C4 C74 108.0 . . ?
C21 C4 C23 125.2(17) . . ?
C74 C4 C23 125.4(17) . . ?
C4 C21 C35 108.0 . . ?
C4 C21 C15 126.0(16) . . ?
C35 C21 C15 123.8(16) . . ?
C21 C35 N5 108.0 . . ?
C21 C35 C39 141.3(14) . . ?
N5 C35 C39 110.4(14) . . ?
C39 O9 C82 113.8(17) . . ?
N3 C6 C18 120.2(12) . . ?
N3 C6 H6A 119.9 . . ?
C18 C6 H6A 119.9 . . ?
N7 C8 C16 119.6(14) . . ?
N7 C8 H8 120.2 . . ?
C16 C8 H8 120.2 . . ?
C28 C10 C16 139.5(16) . . ?
C28 C10 N9 108.3(14) . . ?
C16 C10 N9 112.0(13) . . ?
N3 C12 C62 122.6(13) . . ?
N3 C12 H12 118.7 . . ?
C62 C12 H12 118.7 . . ?
C60 C14 C65 109.4(13) . . ?
C60 C14 C51 121.6(14) . . ?
C65 C14 C51 128.8(14) . . ?
N8 C16 C10 123.0(15) . . ?
N8 C16 C8 117.2(13) . . ?
C10 C16 C8 119.8(14) . . ?
N4 C18 C6 119.5(12) . . ?
N4 C18 C17 115.3(12) . . ?
C6 C18 C17 125.1(13) . . ?
N11 C20 C11 106.2(17) . . ?
N11 C20 C74 123.5(16) . . ?
C11 C20 C74 129.9(17) . . ?
C77 C22 C52 137.8(18) . . ?
C77 C22 N11 107.2(15) . . ?
C52 C22 N11 114.6(14) . . ?
C3 C24 C36 112.0(14) . . ?
C3 C24 H24A 109.2 . . ?
C36 C24 H24A 109.2 . . ?
C3 C24 H24B 109.2 . . ?
C36 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N2 C26 C48 126.2(18) . . ?
N2 C26 C25 106.0(17) . . ?
C48 C26 C25 127.3(18) . . ?
C10 C28 C45 103.8(15) . . ?
C10 C28 C42 129.9(16) . . ?
C45 C28 C42 126.2(15) . . ?
C64 C30 H30A 109.5 . . ?
C64 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C64 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C45 C32 N9 110.3(16) . . ?
C45 C32 C71 133.1(16) . . ?
N9 C32 C71 116.2(14) . . ?
C50 C34 C40 109.2(15) . . ?
C50 C34 C75 126.8(15) . . ?
C40 C34 C75 123.9(14) . . ?
C17 C36 C73 103.0(13) . . ?
C17 C36 C24 128.2(14) . . ?
C73 C36 C24 128.7(14) . . ?
C42 C38 H38A 109.4 . . ?
C42 C38 H38B 109.4 . . ?
H38A C38 H38B 109.5 . . ?
C42 C38 H38C 109.6 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C40 N22 105.7(13) . . ?
C34 C40 C60 133.4(14) . . ?
N22 C40 C60 120.7(13) . . ?
C28 C42 C38 113.2(14) . . ?
C28 C42 H42A 109.0 . . ?
C38 C42 H42A 109.0 . . ?
C28 C42 H42B 108.9 . . ?
C38 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
N22 C44 C56 117.4(16) . . ?
N22 C44 C50 103.4(14) . . ?
C56 C44 C50 139.2(17) . . ?
O13 C46 O16 119.1(19) . . ?
O13 C46 C9 124.0(19) . . ?
O16 C46 C9 116.7(19) . . ?
C73 C48 N6 105.5(15) . . ?
C73 C48 C26 136.5(16) . . ?
N6 C48 C26 117.9(15) . . ?
C34 C50 C44 110.7(16) . . ?
C34 C50 C13 127.7(17) . . ?
C44 C50 C13 120.9(16) . . ?
N8 C52 C66 120.0(13) . . ?
N8 C52 C22 119.6(14) . . ?
C66 C52 C22 120.2(14) . . ?
N3 C54 H54A 109.4 . . ?
N3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 C56 O18 121.6(16) . . ?
O4 C56 C44 125.8(17) . . ?
O18 C56 C44 112.2(16) . . ?
N7 C58 H58A 109.5 . . ?
N7 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N7 C58 H58C 109.4 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N1 C60 C14 107.4(13) . . ?
N1 C60 C40 122.4(13) . . ?
C14 C60 C40 130.1(13) . . ?
N4 C62 C33 117.7(13) . . ?
N4 C62 C12 117.8(13) . . ?
C33 C62 C12 124.0(13) . . ?
C65 C64 C30 109.5(12) . . ?
C65 C64 H64A 109.8 . . ?
C30 C64 H64A 109.8 . . ?
C65 C64 H64B 109.8 . . ?
C30 C64 H64B 109.8 . . ?
H64A C64 H64B 108.2 . . ?
N7 C66 C52 118.2(13) . . ?
N7 C66 H66 120.9 . . ?
C52 C66 H66 120.9 . . ?
C57 C70 C49 98(2) . . ?
C57 C70 H70 131.2 . . ?
C49 C70 H70 131.1 . . ?
O18 C72 H72A 109.4 . . ?
O18 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O18 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
F20 C76 F7 109.1(19) . . ?
F20 C76 F14 111.0(18) . . ?
F7 C76 F14 103(2) . . ?
F20 C76 S1 114.4(19) . . ?
F7 C76 S1 109.2(16) . . ?
F14 C76 S1 110.0(16) . . ?
C19 C78 H78A 109.5 . . ?
C19 C78 H78B 109.4 . . ?
H78A C78 H78B 109.5 . . ?
C19 C78 H78C 109.6 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C71 C80 C37 115(2) . . ?
C71 C80 C27 123(3) . . ?
C37 C80 C27 120(2) . . ?
O9 C82 C2 108(2) . . ?
O9 C82 H82A 110.2 . . ?
C2 C82 H82A 110.1 . . ?
O9 C82 H82B 110.1 . . ?
C2 C82 H82B 110.1 . . ?
H82A C82 H82B 108.5 . . ?
O16 C84 C29 104.2(17) . . ?
O16 C84 H84A 110.9 . . ?
C29 C84 H84A 110.9 . . ?
O16 C84 H84B 110.9 . . ?
C29 C84 H84B 110.9 . . ?
H84A C84 H84B 108.9 . . ?
C55 C86 C77 106.5(17) . . ?
C55 C86 H86A 110.4 . . ?
C77 C86 H86A 110.4 . . ?
C55 C86 H86B 110.5 . . ?
C77 C86 H86B 110.4 . . ?
H86A C86 H86B 108.6 . . ?
C79 C43 H43A 109.4 . . ?
C79 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C79 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C20 C11 C77 110.9(18) . . ?
C20 C11 C85 116.1(19) . . ?
C77 C11 C85 132(2) . . ?
C32 C45 C28 111.9(16) . . ?
C32 C45 C19 121.8(17) . . ?
C28 C45 C19 126.1(16) . . ?
C75 C47 H47A 109.5 . . ?
C75 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C75 C47 H47C 109.4 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C24 C3 H3A 109.5 . . ?
C24 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C24 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C49 C25 108.7(19) . . ?
C9 C49 C70 129.9(19) . . ?
C25 C49 C70 121.2(19) . . ?
C49 C25 C81 133(2) . . ?
C49 C25 C26 104.8(18) . . ?
C81 C25 C26 122.2(19) . . ?
C5 C51 C14 113.6(14) . . ?
C5 C51 H51A 108.7 . . ?
C14 C51 H51A 108.8 . . ?
C5 C51 H51B 109.0 . . ?
C14 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C1 C13 C50 110.8(18) . . ?
C1 C13 H13A 109.6 . . ?
C50 C13 H13A 109.5 . . ?
C1 C13 H13B 109.3 . . ?
C50 C13 H13B 109.4 . . ?
H13A C13 H13B 108.1 . . ?
C7 C53 C73 110(2) . . ?
C7 C53 H53A 109.9 . . ?
C73 C53 H53A 109.8 . . ?
C7 C53 H53B 109.7 . . ?
C73 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C86 C55 H55A 109.4 . . ?
C86 C55 H55B 109.4 . . ?
H55A C55 H55B 109.5 . . ?
C86 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C7 H7A 109.7 . . ?
C53 C7 H7B 109.4 . . ?
H7A C7 H7B 109.4 . . ?
C53 C7 H7C 109.5 . . ?
H7A C7 H7C 109.4 . . ?
H7B C7 H7C 109.4 . . ?
C70 C57 H57A 109.6 . . ?
C70 C57 H57B 109.4 . . ?
H57A C57 H57B 109.5 . . ?
C70 C57 H57C 109.4 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C84 C29 H29A 109.5 . . ?
C84 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
C84 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F3 C59 F1 102.4(13) . . ?
F3 C59 F2 106.1(16) . . ?
F1 C59 F2 108.7(15) . . ?
F3 C59 S2 121.5(13) . . ?
F1 C59 S2 117.4(13) . . ?
F2 C59 S2 99.8(13) . . ?
C154 C15 C21 129(3) . . ?
C31 C61 C37 110(2) . . ?
C31 C61 H61A 109.8 . . ?
C37 C61 H61A 109.7 . . ?
C31 C61 H61B 109.7 . . ?
C37 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C61 C31 H31A 109.4 . . ?
C61 C31 H31B 109.4 . . ?
H31A C31 H31B 109.5 . . ?
C61 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C81 C63 H63A 109.5 . . ?
C81 C63 H63B 109.7 . . ?
H63A C63 H63B 109.5 . . ?
C81 C63 H63C 109.2 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C82 C2 H2A 109.5 . . ?
C82 C2 H2B 109.4 . . ?
H2A C2 H2B 109.5 . . ?
C82 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C14 C65 C33 105.9(13) . . ?
C14 C65 C64 126.0(13) . . ?
C33 C65 C64 128.1(13) . . ?
C62 C33 N1 118.1(12) . . ?
C62 C33 C65 135.8(14) . . ?
N1 C33 C65 105.3(12) . . ?
C37 C67 C69 134.9(18) . . ?
C37 C67 N10 109.3(17) . . ?
C69 C67 N10 115.7(15) . . ?
C18 C17 C36 133.4(15) . . ?
C18 C17 N6 120.8(13) . . ?
C36 C17 N6 105.8(13) . . ?
O1 C69 C67 127.2(17) . . ?
O1 C69 O10 120.6(16) . . ?
C67 C69 O10 111.5(16) . . ?
C80 C71 N10 102.6(17) . . ?
C80 C71 C32 133.4(18) . . ?
N10 C71 C32 123.7(16) . . ?
N2 C9 C46 120.2(18) . . ?
N2 C9 C49 109.1(17) . . ?
C46 C9 C49 130.3(19) . . ?
C48 C73 C36 114.2(15) . . ?
C48 C73 C53 125.6(16) . . ?
C36 C73 C53 120.1(15) . . ?
C67 C37 C80 104.3(18) . . ?
C67 C37 C61 134(2) . . ?
C80 C37 C61 120(2) . . ?
C47 C75 C34 110.1(14) . . ?
C47 C75 H75A 109.6 . . ?
C34 C75 H75A 109.6 . . ?
C47 C75 H75B 109.7 . . ?
C34 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
C45 C19 C78 111.8(14) . . ?
C45 C19 H19A 109.2 . . ?
C78 C19 H19A 109.2 . . ?
C45 C19 H19B 109.2 . . ?
C78 C19 H19B 109.4 . . ?
H19A C19 H19B 107.9 . . ?
C22 C77 C11 108.3(18) . . ?
C22 C77 C86 130.9(18) . . ?
C11 C77 C86 120.7(17) . . ?
O15 C39 O9 126(2) . . ?
O15 C39 C35 129(2) . . ?
O9 C39 C35 104.7(17) . . ?
O10 C79 C43 102.3(16) . . ?
O10 C79 H79 128.8 . . ?
C43 C79 H79 128.9 . . ?
C51 C5 H5A 109.6 . . ?
C51 C5 H5B 109.3 . . ?
H5A C5 H5B 109.5 . . ?
C51 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C63 C81 C25 107(2) . . ?
C63 C81 H81A 110.1 . . ?
C25 C81 H81A 110.1 . . ?
C63 C81 H81B 110.5 . . ?
C25 C81 H81B 110.3 . . ?
H81A C81 H81B 108.5 . . ?
C11 C85 H85A 109.4 . . ?
C11 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C11 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C27 C87 H87A 109.3 . . ?
C27 C87 H87B 109.6 . . ?
H87A C87 H87B 109.5 . . ?
C27 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C87 C27 C80 107(2) . . ?
C87 C27 H27A 110.1 . . ?
C80 C27 H27A 110.3 . . ?
C87 C27 H27B 110.3 . . ?
C80 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
C23 C41 H41A 109.2 . . ?
C23 C41 H41B 109.8 . . ?
H41A C41 H41B 109.5 . . ?
C23 C41 H41C 109.4 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C23 C4 86.3(18) . . ?
C41 C23 H23A 114.5 . . ?
C4 C23 H23A 114.2 . . ?
C41 C23 H23B 114.3 . . ?
C4 C23 H23B 114.1 . . ?
H23A C23 H23B 111.4 . . ?
C15 C154 H15A 109.4 . . ?
C15 C154 H15B 109.6 . . ?
H15A C154 H15B 109.5 . . ?
C15 C154 H15C 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?

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
C35 N5 C74 C20 -179.4(15) . . . . ?
C35 N5 C74 C4 0.0 . . . . ?
C20 C74 C4 C21 179.3(18) . . . . ?
N5 C74 C4 C21 0.0 . . . . ?
C20 C74 C4 C23 -14(2) . . . . ?
N5 C74 C4 C23 167(2) . . . . ?
C74 C4 C21 C35 0.0 . . . . ?
C23 C4 C21 C35 -167(2) . . . . ?
C74 C4 C21 C15 163(2) . . . . ?
C23 C4 C21 C15 -3(2) . . . . ?
C4 C21 C35 N5 0.0 . . . . ?
C15 C21 C35 N5 -164(2) . . . . ?
C4 C21 C35 C39 174(2) . . . . ?
C15 C21 C35 C39 10(3) . . . . ?
C74 N5 C35 C21 0.0 . . . . ?
C74 N5 C35 C39 -175.7(13) . . . . ?
C12 N3 C6 C18 2.4(19) . . . . ?
C54 N3 C6 C18 -175.2(11) . . . . ?
C66 N7 C8 C16 1(2) . . . . ?
C58 N7 C8 C16 173.7(12) . . . . ?
C32 N9 C10 C28 -0.8(16) . . . . ?
C32 N9 C10 C16 -176.7(13) . . . . ?
C6 N3 C12 C62 -2(2) . . . . ?
C54 N3 C12 C62 175.3(12) . . . . ?
C52 N8 C16 C10 -179.7(14) . . . . ?
C52 N8 C16 C8 -1(2) . . . . ?
C28 C10 C16 N8 176.3(18) . . . . ?
N9 C10 C16 N8 -10(2) . . . . ?
C28 C10 C16 C8 -2(3) . . . . ?
N9 C10 C16 C8 172.2(12) . . . . ?
N7 C8 C16 N8 2(2) . . . . ?
N7 C8 C16 C10 -179.3(14) . . . . ?
C62 N4 C18 C6 -3.7(19) . . . . ?
C62 N4 C18 C17 173.0(13) . . . . ?
N3 C6 C18 N4 0.5(19) . . . . ?
N3 C6 C18 C17 -175.9(13) . . . . ?
C22 N11 C20 C11 4.2(18) . . . . ?
C22 N11 C20 C74 177.2(15) . . . . ?
C4 C74 C20 N11 -85(2) . . . . ?
N5 C74 C20 N11 94.6(18) . . . . ?
C4 C74 C20 C11 87(2) . . . . ?
N5 C74 C20 C11 -94(2) . . . . ?
C20 N11 C22 C77 -4.2(18) . . . . ?
C20 N11 C22 C52 -178.0(14) . . . . ?
C9 N2 C26 C48 -179.1(16) . . . . ?
C9 N2 C26 C25 -6.7(18) . . . . ?
C16 C10 C28 C45 174(2) . . . . ?
N9 C10 C28 C45 0.0(17) . . . . ?
C16 C10 C28 C42 -8(3) . . . . ?
N9 C10 C28 C42 178.0(16) . . . . ?
C10 N9 C32 C45 1.4(18) . . . . ?
C10 N9 C32 C71 175.3(13) . . . . ?
C3 C24 C36 C17 87(2) . . . . ?
C3 C24 C36 C73 -88(2) . . . . ?
C50 C34 C40 N22 -2.2(16) . . . . ?
C75 C34 C40 N22 175.3(12) . . . . ?
C50 C34 C40 C60 -176.0(15) . . . . ?
C75 C34 C40 C60 2(2) . . . . ?
C44 N22 C40 C34 1.8(15) . . . . ?
C44 N22 C40 C60 176.6(12) . . . . ?
C10 C28 C42 C38 -71(2) . . . . ?
C45 C28 C42 C38 106.7(19) . . . . ?
C40 N22 C44 C56 -179.6(12) . . . . ?
C40 N22 C44 C50 -0.8(15) . . . . ?
C84 O16 C46 O13 -1(2) . . . . ?
C84 O16 C46 C9 173.5(15) . . . . ?
C17 N6 C48 C73 -5.4(18) . . . . ?
C17 N6 C48 C26 176.7(14) . . . . ?
N2 C26 C48 C73 -73(3) . . . . ?
C25 C26 C48 C73 117(2) . . . . ?
N2 C26 C48 N6 104(2) . . . . ?
C25 C26 C48 N6 -66(2) . . . . ?
C40 C34 C50 C44 1.7(18) . . . . ?
C75 C34 C50 C44 -175.6(13) . . . . ?
C40 C34 C50 C13 171.9(16) . . . . ?
C75 C34 C50 C13 -5(3) . . . . ?
N22 C44 C50 C34 -0.6(17) . . . . ?
C56 C44 C50 C34 177.7(18) . . . . ?
N22 C44 C50 C13 -171.5(14) . . . . ?
C56 C44 C50 C13 7(3) . . . . ?
C16 N8 C52 C66 -3(2) . . . . ?
C16 N8 C52 C22 -178.9(13) . . . . ?
C77 C22 C52 N8 -178(2) . . . . ?
N11 C22 C52 N8 -7(2) . . . . ?
C77 C22 C52 C66 6(3) . . . . ?
N11 C22 C52 C66 177.3(12) . . . . ?
C72 O18 C56 O4 13(2) . . . . ?
C72 O18 C56 C44 -173.3(14) . . . . ?
N22 C44 C56 O4 -19(2) . . . . ?
C50 C44 C56 O4 163.3(18) . . . . ?
N22 C44 C56 O18 168.2(13) . . . . ?
C50 C44 C56 O18 -10(3) . . . . ?
C33 N1 C60 C14 -3.6(16) . . . . ?
C33 N1 C60 C40 172.7(13) . . . . ?
C65 C14 C60 N1 0.9(17) . . . . ?
C51 C14 C60 N1 176.0(13) . . . . ?
C65 C14 C60 C40 -175.0(14) . . . . ?
C51 C14 C60 C40 0(3) . . . . ?
C34 C40 C60 N1 -60(2) . . . . ?
N22 C40 C60 N1 126.5(14) . . . . ?
C34 C40 C60 C14 115(2) . . . . ?
N22 C40 C60 C14 -58(2) . . . . ?
C18 N4 C62 C33 176.3(12) . . . . ?
C18 N4 C62 C12 4.0(19) . . . . ?
N3 C12 C62 N4 -1(2) . . . . ?
N3 C12 C62 C33 -173.0(14) . . . . ?
C8 N7 C66 C52 -6(2) . . . . ?
C58 N7 C66 C52 -178.0(12) . . . . ?
N8 C52 C66 N7 6.3(19) . . . . ?
C22 C52 C66 N7 -177.7(13) . . . . ?
O12 S1 C76 F20 -58.0(17) . . . . ?
O24 S1 C76 F20 62.4(17) . . . . ?
O8 S1 C76 F20 -179.5(14) . . . . ?
O12 S1 C76 F7 64(2) . . . . ?
O24 S1 C76 F7 -175.1(16) . . . . ?
O8 S1 C76 F7 -57.0(19) . . . . ?
O12 S1 C76 F14 176.3(17) . . . . ?
O24 S1 C76 F14 -63(2) . . . . ?
O8 S1 C76 F14 54.8(19) . . . . ?
C39 O9 C82 C2 -165.7(18) . . . . ?
C46 O16 C84 C29 -179.2(15) . . . . ?
N11 C20 C11 C77 -3(2) . . . . ?
C74 C20 C11 C77 -175.3(17) . . . . ?
N11 C20 C11 C85 -175.2(17) . . . . ?
C74 C20 C11 C85 12(3) . . . . ?
N9 C32 C45 C28 -1(2) . . . . ?
C71 C32 C45 C28 -174.0(17) . . . . ?
N9 C32 C45 C19 -178.2(14) . . . . ?
C71 C32 C45 C19 9(3) . . . . ?
C10 C28 C45 C32 1(2) . . . . ?
C42 C28 C45 C32 -177.2(16) . . . . ?
C10 C28 C45 C19 177.5(16) . . . . ?
C42 C28 C45 C19 -1(3) . . . . ?
C57 C70 C49 C9 88(3) . . . . ?
C57 C70 C49 C25 -99(2) . . . . ?
C9 C49 C25 C81 -179(2) . . . . ?
C70 C49 C25 C81 7(3) . . . . ?
C9 C49 C25 C26 2(2) . . . . ?
C70 C49 C25 C26 -172.8(16) . . . . ?
N2 C26 C25 C49 3.1(19) . . . . ?
C48 C26 C25 C49 175.4(17) . . . . ?
N2 C26 C25 C81 -176.3(17) . . . . ?
C48 C26 C25 C81 -4(3) . . . . ?
C60 C14 C51 C5 114.0(18) . . . . ?
C65 C14 C51 C5 -72(2) . . . . ?
C34 C50 C13 C1 -78(2) . . . . ?
C44 C50 C13 C1 91(2) . . . . ?
O6 S2 C59 F3 43(2) . . . . ?
O25 S2 C59 F3 -172.8(14) . . . . ?
O3 S2 C59 F3 -64.6(17) . . . . ?
O6 S2 C59 F1 170.4(11) . . . . ?
O25 S2 C59 F1 -45.9(17) . . . . ?
O3 S2 C59 F1 62.3(14) . . . . ?
O6 S2 C59 F2 -72.4(13) . . . . ?
O25 S2 C59 F2 71.3(14) . . . . ?
O3 S2 C59 F2 179.5(14) . . . . ?
C4 C21 C15 C154 -66(4) . . . . ?
C35 C21 C15 C154 95(4) . . . . ?
C60 C14 C65 C33 2.0(17) . . . . ?
C51 C14 C65 C33 -172.7(15) . . . . ?
C60 C14 C65 C64 -179.0(14) . . . . ?
C51 C14 C65 C64 6(3) . . . . ?
C30 C64 C65 C14 98.7(17) . . . . ?
C30 C64 C65 C33 -82.6(19) . . . . ?
N4 C62 C33 N1 5(2) . . . . ?
C12 C62 C33 N1 176.7(13) . . . . ?
N4 C62 C33 C65 172.8(15) . . . . ?
C12 C62 C33 C65 -15(3) . . . . ?
C60 N1 C33 C62 176.2(13) . . . . ?
C60 N1 C33 C65 4.8(15) . . . . ?
C14 C65 C33 C62 -173.0(17) . . . . ?
C64 C65 C33 C62 8(3) . . . . ?
C14 C65 C33 N1 -4.0(15) . . . . ?
C64 C65 C33 N1 177.1(13) . . . . ?
C71 N10 C67 C37 -0.2(18) . . . . ?
C71 N10 C67 C69 176.3(13) . . . . ?
N4 C18 C17 C36 175.9(16) . . . . ?
C6 C18 C17 C36 -8(3) . . . . ?
N4 C18 C17 N6 -6(2) . . . . ?
C6 C18 C17 N6 170.8(13) . . . . ?
C73 C36 C17 C18 179.6(16) . . . . ?
C24 C36 C17 C18 3(3) . . . . ?
C73 C36 C17 N6 1.0(16) . . . . ?
C24 C36 C17 N6 -175.1(15) . . . . ?
C48 N6 C17 C18 -176.1(13) . . . . ?
C48 N6 C17 C36 2.7(17) . . . . ?
C37 C67 C69 O1 -167.6(18) . . . . ?
N10 C67 C69 O1 17(2) . . . . ?
C37 C67 C69 O10 3(3) . . . . ?
N10 C67 C69 O10 -172.2(11) . . . . ?
C79 O10 C69 O1 -3(2) . . . . ?
C79 O10 C69 C67 -174.6(13) . . . . ?
C37 C80 C71 N10 -2(2) . . . . ?
C27 C80 C71 N10 -165.4(19) . . . . ?
C37 C80 C71 C32 -174.9(17) . . . . ?
C27 C80 C71 C32 21(3) . . . . ?
C67 N10 C71 C80 1.1(18) . . . . ?
C67 N10 C71 C32 175.2(13) . . . . ?
C45 C32 C71 C80 86(3) . . . . ?
N9 C32 C71 C80 -86(2) . . . . ?
C45 C32 C71 N10 -86(2) . . . . ?
N9 C32 C71 N10 101.5(18) . . . . ?
C26 N2 C9 C46 -179.1(15) . . . . ?
C26 N2 C9 C49 7.9(18) . . . . ?
O13 C46 C9 N2 1(3) . . . . ?
O16 C46 C9 N2 -173.9(13) . . . . ?
O13 C46 C9 C49 172.0(17) . . . . ?
O16 C46 C9 C49 -3(3) . . . . ?
C25 C49 C9 N2 -6(2) . . . . ?
C70 C49 C9 N2 168.0(18) . . . . ?
C25 C49 C9 C46 -177.7(17) . . . . ?
C70 C49 C9 C46 -4(3) . . . . ?
N6 C48 C73 C36 6.3(19) . . . . ?
C26 C48 C73 C36 -176.4(19) . . . . ?
N6 C48 C73 C53 -178.1(15) . . . . ?
C26 C48 C73 C53 -1(3) . . . . ?
C17 C36 C73 C48 -4.6(19) . . . . ?
C24 C36 C73 C48 171.4(16) . . . . ?
C17 C36 C73 C53 179.5(15) . . . . ?
C24 C36 C73 C53 -4(3) . . . . ?
C7 C53 C73 C48 -66(3) . . . . ?
C7 C53 C73 C36 109(2) . . . . ?
C69 C67 C37 C80 -176.3(18) . . . . ?
N10 C67 C37 C80 -0.7(19) . . . . ?
C69 C67 C37 C61 19(4) . . . . ?
N10 C67 C37 C61 -165(2) . . . . ?
C71 C80 C37 C67 2(2) . . . . ?
C27 C80 C37 C67 166(2) . . . . ?
C71 C80 C37 C61 168.3(18) . . . . ?
C27 C80 C37 C61 -27(3) . . . . ?
C31 C61 C37 C67 -98(3) . . . . ?
C31 C61 C37 C80 99(3) . . . . ?
C50 C34 C75 C47 114.9(18) . . . . ?
C40 C34 C75 C47 -62.1(19) . . . . ?
C32 C45 C19 C78 97(2) . . . . ?
C28 C45 C19 C78 -79(2) . . . . ?
C52 C22 C77 C11 174(2) . . . . ?
N11 C22 C77 C11 2(2) . . . . ?
C52 C22 C77 C86 -2(4) . . . . ?
N11 C22 C77 C86 -174.0(18) . . . . ?
C20 C11 C77 C22 0(2) . . . . ?
C85 C11 C77 C22 171(2) . . . . ?
C20 C11 C77 C86 177.0(16) . . . . ?
C85 C11 C77 C86 -12(3) . . . . ?
C55 C86 C77 C22 -85(2) . . . . ?
C55 C86 C77 C11 99(2) . . . . ?
C82 O9 C39 O15 -11(3) . . . . ?
C82 O9 C39 C35 171.8(15) . . . . ?
C21 C35 C39 O15 -172.0(16) . . . . ?
N5 C35 C39 O15 1(2) . . . . ?
C21 C35 C39 O9 5(2) . . . . ?
N5 C35 C39 O9 178.5(12) . . . . ?
C69 O10 C79 C43 -176.5(12) . . . . ?
C49 C25 C81 C63 98(3) . . . . ?
C26 C25 C81 C63 -83(3) . . . . ?
C71 C80 C27 C87 -91(3) . . . . ?
C37 C80 C27 C87 106(3) . . . . ?
C21 C4 C23 C41 -101(2) . . . . ?
C74 C4 C23 C41 95(2) . . . . ?

_refine_diff_density_max         2.233
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.165

####################################################################### 
# 
# 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_230417b_0m
_database_code_depnum_ccdc_archive 'CCDC 2489940'
loop_
_audit_author_name
_audit_author_address
Zhan
;South Central Minzu University
China
;
_audit_update_record             
;
2025-09-20 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C43 H59 N6 O4), 0.5(C43 H57 N6 O4), C F3 O3 S, C4 H8 O2'
_chemical_formula_sum            'C48 H66 F3 N6 O9 S'
_chemical_formula_weight         960.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.482(4)
_cell_length_b                   17.588(4)
_cell_length_c                   23.232(6)
_cell_angle_alpha                73.270(11)
_cell_angle_beta                 74.936(10)
_cell_angle_gamma                77.737(10)
_cell_volume                     5785(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8994
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      57.07
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.5370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            112355
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        52.097
_diffrn_reflns_theta_max         52.097
_diffrn_reflns_theta_min         2.308
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'Profile data from θ/2θ scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14638
_reflns_number_total             19654
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_molecular_graphics    
'Bruker SHELXTL Bruker-AXS, Madison WI and local programs'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00068(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         19654
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.1011
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1585P)²+4.6508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2763
_refine_ls_wR_factor_ref         0.2904
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 C1-C2 \\sim C1A-C2A 
 with sigma of 0.02 
 C2-O1 \\sim C2A-O1 
 with sigma of 0.02 
 C1-O1 \\sim C1A-O1 
 with sigma of 0.04 
 C1S-F1S \\sim C1T-F1T 
 with sigma of 0.02 
 C1S-F2S \\sim C1T-F2T 
 with sigma of 0.02 
 C1S-S1S \\sim C1T-S1T 
 with sigma of 0.02 
 C1S-F3S \\sim C1T-F3T 
 with sigma of 0.02 
 F2S-F3S \\sim F2T-F3T 
 with sigma of 0.04 
 F3S-S1S \\sim F3T-S1T 
 with sigma of 0.04 
 O1S-O3S \\sim O1T-O3T 
 with sigma of 0.04 
 O1S-S1S \\sim O1T-S1T 
 with sigma of 0.02 
 O2S-S1S \\sim O2T-S1T 
 with sigma of 0.02 
 O3S-S1S \\sim O3T-S1T 
 with sigma of 0.02 
 F2S-S1S \\sim F2T-S1T 
 with sigma of 0.04 
 O1S-O2S \\sim O1T-O2T 
 with sigma of 0.04 
 C1S-O1S \\sim C1T-O1T 
 with sigma of 0.04 
 C1S-O2S \\sim C1T-O2T 
 with sigma of 0.04 
 C1S-O3S \\sim C1T-O3T 
 with sigma of 0.04 
 O2S-O3S \\sim O2T-O3T 
 with sigma of 0.04 
 F1S-F2S \\sim F1T-F2T 
 with sigma of 0.04 
 F1S-F3S \\sim F1T-F3T 
 with sigma of 0.04 
 F1S-S1S \\sim F1T-S1T 
 with sigma of 0.04 
 C67-N10 \\sim C67A-N10 
 with sigma of 0.02 
 C2S-F6S \\sim C2T-F6T 
 with sigma of 0.02 
 F5S-F6S \\sim F5T-F6T 
 with sigma of 0.04 
 F6S-S2S \\sim F6T-S2S 
 with sigma of 0.04 
 C2S-F4S \\sim C2T-F4T 
 with sigma of 0.02 
 C2S-F5S \\sim C2T-F5T 
 with sigma of 0.02 
 F4S-F5S \\sim F4T-F5T 
 with sigma of 0.04 
 C2S-S2S \\sim C2T-S2S 
 with sigma of 0.02 
 F4S-F6S \\sim F4T-F6T 
 with sigma of 0.04 
 F4S-S2S \\sim F4T-S2S 
 with sigma of 0.04 
 F5S-S2S \\sim F5T-S2S 
 with sigma of 0.04 
 S2S-C2T \\sim S2S-C2S 
 with sigma of 0.01 
 N10-C67A \\sim N10A-C67A 
 with sigma of 0.02 
 C65-N10 \\sim C65-N10A 
 with sigma of 0.02 
 C67-N10 \\sim C67-N10A 
 with sigma of 0.02 
 C64-N10 \\sim C64-N10A 
 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
Uanis(C2) = Uanis(C2A) 
Uanis(S1S) = Uanis(S1T) 
Uanis(F3S) = Uanis(F3T) 
Uanis(F2S) = Uanis(F1T) 
Uanis(F2S) = Uanis(O1T) 
Uanis(O2S) = Uanis(O3T) 
Uanis(C1S) = Uanis(C1T) 
Uanis(F1S) = Uanis(F2T) 
Uanis(C2T) = Uanis(C2S) 
Uanis(F6S) = Uanis(F6T) 
Uanis(F4S) = Uanis(F4T) 
4. Rigid body (RIGU) restrains 
 S1T 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 S2S 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
5. Others 
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1) 
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=FVAR(1) 
 Sof(C1T)=Sof(F1T)=Sof(F3T)=Sof(F2T)=Sof(S1T)=Sof(O2T)=Sof(O1T)=Sof(O3T)=1- 
 FVAR(2) 
 Sof(C1S)=Sof(F1S)=Sof(F2S)=Sof(F3S)=Sof(O1S)=Sof(O2S)=Sof(O3S)=Sof(S1S)=FVAR(2) 
 Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=1-FVAR(3) 
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(3) 
 Sof(C2T)=Sof(F4T)=Sof(F6T)=Sof(F5T)=1-FVAR(4) 
 Sof(C2S)=Sof(F4S)=Sof(F5S)=Sof(F6S)=FVAR(4) 
 Sof(N10A)=1-FVAR(5) 
 Sof(N10)=FVAR(5) 
6.a Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C18(H18A,H18B), 
 C29(H29A,H29B), C31(H31A,H31B), C37(H37A,H37B), C39(H39A,H39B), C42(H42A,H42B), 
  C45(H45A,H45B), C51(H51A,H51B), C53(H53A,H53B), C59(H59A,H59B), C61(H61A, 
 H61B), C72(H72A,H72B), C74(H74A,H74B), C80(H80A,H80B), C82(H82A,H82B), 
 C85(H85A,H85B), C89(H89A,H89B), C93(H93A,H93B), C2A(H2AA,H2AB) 
6.b Aromatic/amide H refined with riding coordinates: 
 C21(H21), C22(H22), N1(H1), N2(H2), N5(H5), N6(H6), N7(H7), N8(H8), N11(H11), 
 N12(H12) 
6.c Idealised Me refined as rotating group: 
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), 
 C19(H19A,H19B,H19C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C32(H32A,H32B, 
 H32C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A, 
 H44B,H44C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), 
 C62(H62A,H62B,H62C), C67(H67A,H67B,H67C), C73(H73A,H73B,H73C), C75(H75A,H75B, 
 H75C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C86(H86A,H86B,H86C), C87(H87A, 
 H87B,H87C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C94(H94A,H94B,H94C), 
 C1A(H1AA,H1AB,H1AC), C67A(H67D,H67E,H67F) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1892(5) 0.8584(5) 0.9665(4) 0.058(2) Uani 0.617(11) 1 d D . P A 1
H1A H 0.236387 0.885286 0.935175 0.087 Uiso 0.617(11) 1 calc R U P A 1
H1B H 0.216392 0.819155 0.998843 0.087 Uiso 0.617(11) 1 calc R U P A 1
H1C H 0.144323 0.898325 0.984507 0.087 Uiso 0.617(11) 1 calc R U P A 1
C2 C 0.1418(6) 0.8143(7) 0.9362(7) 0.047(3) Uani 0.617(11) 1 d D . P A 1
H2A H 0.097403 0.782513 0.967327 0.056 Uiso 0.617(11) 1 calc R U P A 1
H2B H 0.111271 0.852656 0.904526 0.056 Uiso 0.617(11) 1 calc R U P A 1
C3 C 0.2275(3) 0.6842(2) 0.93834(18) 0.0403(9) Uani 1 1 d . . . . .
C4 C 0.3080(2) 0.6353(2) 0.91216(16) 0.0349(8) Uani 1 1 d . . . . .
C5 C 0.3866(3) 0.6526(2) 0.86911(17) 0.0393(9) Uani 1 1 d . . . . .
C6 C 0.4439(2) 0.5781(2) 0.86895(17) 0.0392(9) Uani 1 1 d . . . . .
C7 C 0.3988(2) 0.5178(2) 0.91097(17) 0.0364(8) Uani 1 1 d . . . . .
C8 C 0.4057(3) 0.7328(3) 0.82671(19) 0.0484(10) Uani 1 1 d . . . . .
H8A H 0.471560 0.734484 0.817183 0.058 Uiso 1 1 calc R U . . .
H8B H 0.374657 0.775893 0.847710 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3741(3) 0.7480(3) 0.7670(2) 0.0526(11) Uani 1 1 d . . . . .
H9A H 0.391915 0.798387 0.739302 0.079 Uiso 1 1 calc R U . . .
H9B H 0.308087 0.751659 0.775986 0.079 Uiso 1 1 calc R U . . .
H9C H 0.401837 0.703645 0.747442 0.079 Uiso 1 1 calc R U . . .
C10 C 0.5379(3) 0.5668(3) 0.82963(19) 0.0477(10) Uani 1 1 d . . . . .
H10A H 0.535434 0.593482 0.786193 0.057 Uiso 1 1 calc R U . . .
H10B H 0.557963 0.508727 0.832563 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6085(3) 0.6002(3) 0.8476(2) 0.0597(12) Uani 1 1 d . . . . .
H11A H 0.669033 0.583206 0.824894 0.090 Uiso 1 1 calc R U . . .
H11B H 0.605876 0.579656 0.891883 0.090 Uiso 1 1 calc R U . . .
H11C H 0.595618 0.658944 0.837525 0.090 Uiso 1 1 calc R U . . .
C12 C 0.4241(2) 0.4307(2) 0.92963(17) 0.0362(8) Uani 1 1 d . . . . .
C13 C 0.4972(2) 0.3850(2) 0.95397(17) 0.0391(9) Uani 1 1 d . . . . .
C14 C 0.4840(2) 0.3037(2) 0.97060(17) 0.0359(8) Uani 1 1 d . . . . .
C15 C 0.4030(2) 0.3017(2) 0.95422(16) 0.0329(8) Uani 1 1 d . . . . .
C16 C 0.5731(2) 0.4174(3) 0.96525(19) 0.0425(9) Uani 1 1 d . . . . .
H16A H 0.577101 0.395821 1.008967 0.051 Uiso 1 1 calc R U . . .
H16B H 0.558375 0.476552 0.957505 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6654(3) 0.3957(3) 0.9246(2) 0.0516(11) Uani 1 1 d . . . . .
H17A H 0.659281 0.407234 0.881912 0.077 Uiso 1 1 calc R U . . .
H17B H 0.687480 0.338516 0.938935 0.077 Uiso 1 1 calc R U . . .
H17C H 0.708520 0.427638 0.927099 0.077 Uiso 1 1 calc R U . . .
C18 C 0.5454(3) 0.2359(2) 1.00282(19) 0.0416(9) Uani 1 1 d . . . . .
H18A H 0.507852 0.199612 1.035976 0.050 Uiso 1 1 calc R U . . .
H18B H 0.580654 0.258249 1.022323 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6102(3) 0.1875(3) 0.9612(2) 0.0508(10) Uani 1 1 d . . . . .
H19A H 0.640226 0.223844 0.924447 0.076 Uiso 1 1 calc R U . . .
H19B H 0.576772 0.155270 0.949091 0.076 Uiso 1 1 calc R U . . .
H19C H 0.655622 0.151924 0.983079 0.076 Uiso 1 1 calc R U . . .
C20 C 0.3518(2) 0.2388(2) 0.96086(15) 0.0310(8) Uani 1 1 d . . . . .
C21 C 0.3788(2) 0.1579(2) 0.98800(16) 0.0341(8) Uani 1 1 d . . . . .
H21 H 0.433570 0.141357 1.002386 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2480(2) 0.1253(2) 0.97315(16) 0.0341(8) Uani 1 1 d . . . . .
H22 H 0.211887 0.085894 0.977042 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2216(2) 0.2061(2) 0.94646(15) 0.0307(8) Uani 1 1 d . . . . .
C24 C 0.3539(3) 0.0185(2) 1.0223(2) 0.0483(10) Uani 1 1 d . . . . .
H24A H 0.398688 -0.006292 0.991988 0.072 Uiso 1 1 calc R U . . .
H24B H 0.301039 -0.009622 1.036929 0.072 Uiso 1 1 calc R U . . .
H24C H 0.380619 0.014752 1.057089 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1375(2) 0.2352(2) 0.92561(17) 0.0343(8) Uani 1 1 d . . . . .
C26 C 0.0676(3) 0.1964(2) 0.92406(19) 0.0424(9) Uani 1 1 d . . . . .
C27 C 0.0005(3) 0.2586(3) 0.90094(19) 0.0437(9) Uani 1 1 d . . . . .
C28 C 0.0314(2) 0.3321(2) 0.88942(18) 0.0369(8) Uani 1 1 d . . . . .
C29 C 0.0637(3) 0.1080(3) 0.9382(2) 0.0521(11) Uani 1 1 d . . . . .
H29A H 0.000953 0.099940 0.941702 0.063 Uiso 1 1 calc R U . . .
H29B H 0.080825 0.080950 0.978203 0.063 Uiso 1 1 calc R U . . .
C30 C 0.1273(3) 0.0703(3) 0.8880(2) 0.0593(12) Uani 1 1 d . . . . .
H30A H 0.112133 0.098712 0.848134 0.089 Uiso 1 1 calc R U . . .
H30B H 0.120611 0.013680 0.897051 0.089 Uiso 1 1 calc R U . . .
H30C H 0.189915 0.074528 0.886767 0.089 Uiso 1 1 calc R U . . .
C31 C -0.0851(3) 0.2495(3) 0.8860(3) 0.0613(13) Uani 1 1 d . . . . .
H31A H -0.102466 0.196429 0.909693 0.074 Uiso 1 1 calc R U . . .
H31B H -0.134390 0.291242 0.898832 0.074 Uiso 1 1 calc R U . . .
C32 C -0.0753(6) 0.2565(5) 0.8203(3) 0.110(3) Uani 1 1 d . . . . .
H32A H -0.058320 0.308994 0.796592 0.165 Uiso 1 1 calc R U . . .
H32B H -0.132774 0.251106 0.812637 0.165 Uiso 1 1 calc R U . . .
H32C H -0.028137 0.213970 0.807659 0.165 Uiso 1 1 calc R U . . .
C33 C -0.0115(2) 0.4142(2) 0.86810(17) 0.0363(8) Uani 1 1 d . . . . .
C34 C 0.0152(2) 0.4732(2) 0.81512(17) 0.0366(8) Uani 1 1 d . . . . .
C35 C -0.0496(2) 0.5441(2) 0.81772(16) 0.0336(8) Uani 1 1 d . . . . .
C36 C -0.1134(2) 0.5247(2) 0.87250(16) 0.0323(8) Uani 1 1 d . . . . .
C37 C 0.0957(3) 0.4629(3) 0.76401(19) 0.0475(10) Uani 1 1 d . . . . .
H37A H 0.141154 0.418693 0.780287 0.057 Uiso 1 1 calc R U . . .
H37B H 0.123504 0.512713 0.748703 0.057 Uiso 1 1 calc R U . . .
C38 C 0.0706(4) 0.4443(5) 0.7104(3) 0.0836(18) Uani 1 1 d . . . . .
H38A H 0.124657 0.439794 0.677741 0.125 Uiso 1 1 calc R U . . .
H38B H 0.025106 0.487679 0.694421 0.125 Uiso 1 1 calc R U . . .
H38C H 0.045906 0.393592 0.724893 0.125 Uiso 1 1 calc R U . . .
C39 C -0.0478(2) 0.6228(2) 0.77049(17) 0.0396(9) Uani 1 1 d . . . . .
H39A H 0.013561 0.623944 0.743890 0.047 Uiso 1 1 calc R U . . .
H39B H -0.060400 0.666741 0.791578 0.047 Uiso 1 1 calc R U . . .
C40 C -0.1167(3) 0.6375(3) 0.73030(19) 0.0526(11) Uani 1 1 d . . . . .
H40A H -0.111675 0.688896 0.699621 0.079 Uiso 1 1 calc R U . . .
H40B H -0.177839 0.639062 0.756133 0.079 Uiso 1 1 calc R U . . .
H40C H -0.104708 0.594108 0.709394 0.079 Uiso 1 1 calc R U . . .
C41 C -0.1884(2) 0.5741(2) 0.90423(17) 0.0356(8) Uani 1 1 d . . . . .
C42 C -0.2710(3) 0.7064(3) 0.89921(19) 0.0496(10) Uani 1 1 d . . . . .
H42A H -0.246479 0.720415 0.929552 0.060 Uiso 1 1 calc R U . . .
H42B H -0.327147 0.683221 0.920806 0.060 Uiso 1 1 calc R U . . .
C43 C -0.2901(3) 0.7795(3) 0.8493(2) 0.0566(11) Uani 1 1 d . . . . .
H43A H -0.313716 0.764704 0.819413 0.085 Uiso 1 1 calc R U . . .
H43B H -0.234203 0.802198 0.828681 0.085 Uiso 1 1 calc R U . . .
H43C H -0.335055 0.819424 0.867261 0.085 Uiso 1 1 calc R U . . .
N1 N 0.31670(19) 0.55333(18) 0.93658(13) 0.0327(7) Uani 1 1 d . . . . .
H1 H 0.275179 0.527871 0.964599 0.039 Uiso 1 1 calc R U . . .
N2 N 0.36843(18) 0.37987(18) 0.92999(13) 0.0321(7) Uani 1 1 d . . . . .
H2 H 0.317696 0.394919 0.916629 0.038 Uiso 1 1 calc R U . . .
N3 N 0.27368(18) 0.26189(18) 0.94061(13) 0.0306(6) Uani 1 1 d . . . . .
N4 N 0.3256(2) 0.10465(18) 0.99315(13) 0.0359(7) Uani 1 1 d . . . . .
N5 N 0.11308(19) 0.31626(18) 0.90538(13) 0.0310(6) Uani 1 1 d . . . . .
H5 H 0.145609 0.352861 0.903041 0.037 Uiso 1 1 calc R U . . .
N6 N -0.08966(19) 0.44632(18) 0.90207(14) 0.0327(7) Uani 1 1 d . . . . .
H6 H -0.119932 0.420600 0.937401 0.039 Uiso 1 1 calc R U . . .
O1 O 0.2218(2) 0.76105(18) 0.90812(14) 0.0637(9) Uani 1 1 d D . . . .
O2 O 0.17123(17) 0.65773(16) 0.98327(12) 0.0421(6) Uani 1 1 d . . . . .
O3 O -0.22983(18) 0.55174(17) 0.95630(12) 0.0465(7) Uani 1 1 d . . . . .
O4 O -0.20445(16) 0.64878(16) 0.86958(12) 0.0395(6) Uani 1 1 d . . . . .
C44 C 0.7485(4) 1.0404(5) 0.2305(3) 0.091(2) Uani 1 1 d . . . . .
H44A H 0.736051 1.011850 0.203654 0.136 Uiso 1 1 calc R U . . .
H44B H 0.767725 1.091735 0.205733 0.136 Uiso 1 1 calc R U . . .
H44C H 0.693524 1.050325 0.261330 0.136 Uiso 1 1 calc R U . . .
C45 C 0.8186(5) 0.9928(3) 0.2606(2) 0.0790(18) Uani 1 1 d . . . . .
H45A H 0.871239 0.975934 0.229745 0.095 Uiso 1 1 calc R U . . .
H45B H 0.796696 0.943872 0.289555 0.095 Uiso 1 1 calc R U . . .
C46 C 0.8121(3) 1.0265(2) 0.35515(16) 0.0386(9) Uani 1 1 d . . . . .
C47 C 0.8437(2) 1.0777(2) 0.38140(15) 0.0325(8) Uani 1 1 d . . . . .
C48 C 0.9017(2) 1.1359(2) 0.35693(16) 0.0370(9) Uani 1 1 d . . . . .
C49 C 0.9086(2) 1.1640(2) 0.40665(16) 0.0376(9) Uani 1 1 d . . . . .
C50 C 0.8556(2) 1.1212(2) 0.45988(15) 0.0320(8) Uani 1 1 d . . . . .
C51 C 0.9467(3) 1.1650(3) 0.29080(17) 0.0483(11) Uani 1 1 d . . . . .
H51A H 0.968354 1.118535 0.272184 0.058 Uiso 1 1 calc R U . . .
H51B H 1.000122 1.188843 0.288915 0.058 Uiso 1 1 calc R U . . .
C52 C 0.8857(3) 1.2262(3) 0.25351(17) 0.0449(10) Uani 1 1 d . . . . .
H52A H 0.918779 1.242278 0.210852 0.067 Uiso 1 1 calc R U . . .
H52B H 0.865641 1.273324 0.270719 0.067 Uiso 1 1 calc R U . . .
H52C H 0.832986 1.202900 0.254613 0.067 Uiso 1 1 calc R U . . .
C53 C 0.9548(3) 1.2330(3) 0.4034(2) 0.0562(12) Uani 1 1 d . . . . .
H53A H 0.977107 1.222133 0.441725 0.067 Uiso 1 1 calc R U . . .
H53B H 1.007998 1.235892 0.368712 0.067 Uiso 1 1 calc R U . . .
C54 C 0.8948(4) 1.3128(3) 0.3953(3) 0.0716(15) Uani 1 1 d . . . . .
H54A H 0.874184 1.325071 0.356675 0.107 Uiso 1 1 calc R U . . .
H54B H 0.928726 1.354612 0.393995 0.107 Uiso 1 1 calc R U . . .
H54C H 0.842392 1.310847 0.429759 0.107 Uiso 1 1 calc R U . . .
C55 C 0.8417(2) 1.1242(2) 0.52393(15) 0.0322(8) Uani 1 1 d . . . . .
C56 C 0.9039(2) 1.1120(2) 0.56062(16) 0.0339(8) Uani 1 1 d . . . . .
C57 C 0.8548(2) 1.1180(2) 0.62006(17) 0.0368(8) Uani 1 1 d . . . . .
C58 C 0.7629(2) 1.1351(2) 0.61776(15) 0.0315(8) Uani 1 1 d . . . . .
C59 C 1.0048(2) 1.0878(3) 0.54128(18) 0.0433(10) Uani 1 1 d . . . . .
H59A H 1.018355 1.080250 0.499064 0.052 Uiso 1 1 calc R U . . .
H59B H 1.022787 1.035425 0.568814 0.052 Uiso 1 1 calc R U . . .
C60 C 1.0620(3) 1.1475(3) 0.5424(2) 0.0605(13) Uani 1 1 d . . . . .
H60A H 1.040424 1.201066 0.519033 0.091 Uiso 1 1 calc R U . . .
H60B H 1.125335 1.131229 0.523882 0.091 Uiso 1 1 calc R U . . .
H60C H 1.057222 1.148696 0.585058 0.091 Uiso 1 1 calc R U . . .
C61 C 0.8959(3) 1.1078(3) 0.67378(18) 0.0465(10) Uani 1 1 d . . . . .
H61A H 0.956185 1.074585 0.667403 0.056 Uiso 1 1 calc R U . . .
H61B H 0.857715 1.078219 0.711242 0.056 Uiso 1 1 calc R U . . .
C62 C 0.9066(3) 1.1870(4) 0.6845(2) 0.0652(14) Uani 1 1 d . . . . .
H62A H 0.939948 1.218885 0.646529 0.098 Uiso 1 1 calc R U . . .
H62B H 0.939939 1.175706 0.717300 0.098 Uiso 1 1 calc R U . . .
H62C H 0.846695 1.217153 0.696523 0.098 Uiso 1 1 calc R U . . .
C63 C 0.6798(2) 1.1485(2) 0.66231(16) 0.0335(8) Uani 1 1 d . . . . .
C64 C 0.6795(3) 1.1494(3) 0.72262(18) 0.0476(11) Uani 1 1 d D . . . .
C65 C 0.5204(3) 1.1784(3) 0.74185(18) 0.0531(12) Uani 1 1 d D . . . .
C66 C 0.5227(2) 1.1749(2) 0.68202(16) 0.0341(8) Uani 1 1 d . . . . .
C67 C 0.5909(10) 1.1490(18) 0.8293(8) 0.054(5) Uani 0.55(4) 1 d . . P B 1
H67A H 0.651619 1.135923 0.838200 0.082 Uiso 0.55(4) 1 calc R U P B 1
H67B H 0.553618 1.108943 0.856788 0.082 Uiso 0.55(4) 1 calc R U P B 1
H67C H 0.563263 1.202291 0.835735 0.082 Uiso 0.55(4) 1 calc R U P B 1
C68 C 0.4413(2) 1.1865(2) 0.65876(15) 0.0319(8) Uani 1 1 d . . . . .
C69 C 0.3485(2) 1.1942(2) 0.68508(16) 0.0335(8) Uani 1 1 d . . . . .
C70 C 0.3026(2) 1.2022(2) 0.63810(16) 0.0329(8) Uani 1 1 d . . . . .
C71 C 0.3679(2) 1.1977(2) 0.58443(16) 0.0318(8) Uani 1 1 d . . . . .
C72 C 0.3040(3) 1.1946(3) 0.75044(17) 0.0448(10) Uani 1 1 d . . . . .
H72A H 0.341972 1.156722 0.777862 0.054 Uiso 1 1 calc R U . . .
H72B H 0.244817 1.175495 0.760566 0.054 Uiso 1 1 calc R U . . .
C73 C 0.2890(4) 1.2786(3) 0.7628(2) 0.0706(16) Uani 1 1 d . . . . .
H73A H 0.245205 1.314751 0.739760 0.106 Uiso 1 1 calc R U . . .
H73B H 0.346588 1.299860 0.749563 0.106 Uiso 1 1 calc R U . . .
H73C H 0.265890 1.274606 0.806862 0.106 Uiso 1 1 calc R U . . .
C74 C 0.2017(2) 1.2147(3) 0.64257(18) 0.0418(9) Uani 1 1 d . . . . .
H74A H 0.170303 1.210090 0.686106 0.050 Uiso 1 1 calc R U . . .
H74B H 0.186508 1.171954 0.628702 0.050 Uiso 1 1 calc R U . . .
C75 C 0.1676(3) 1.2967(3) 0.6038(3) 0.0654(13) Uani 1 1 d . . . . .
H75A H 0.194198 1.299700 0.560147 0.098 Uiso 1 1 calc R U . . .
H75B H 0.185213 1.339239 0.615850 0.098 Uiso 1 1 calc R U . . .
H75C H 0.101538 1.303627 0.610440 0.098 Uiso 1 1 calc R U . . .
C76 C 0.3604(2) 1.2010(2) 0.52253(16) 0.0320(8) Uani 1 1 d . . . . .
C77 C 0.3910(2) 1.2536(2) 0.46667(16) 0.0354(8) Uani 1 1 d . . . . .
C78 C 0.3696(2) 1.2289(2) 0.41984(16) 0.0371(8) Uani 1 1 d . . . . .
C79 C 0.3265(2) 1.1614(2) 0.44906(15) 0.0340(8) Uani 1 1 d . . . . .
C80 C 0.4318(3) 1.3268(2) 0.45908(19) 0.0439(9) Uani 1 1 d . . . . .
H80A H 0.473013 1.338057 0.418171 0.053 Uiso 1 1 calc R U . . .
H80B H 0.468339 1.315647 0.490572 0.053 Uiso 1 1 calc R U . . .
C81 C 0.3619(4) 1.4008(3) 0.4648(4) 0.091(2) Uani 1 1 d . . . . .
H81A H 0.334609 1.419313 0.428636 0.137 Uiso 1 1 calc R U . . .
H81B H 0.391354 1.443408 0.467563 0.137 Uiso 1 1 calc R U . . .
H81C H 0.314837 1.387447 0.501950 0.137 Uiso 1 1 calc R U . . .
C82 C 0.3909(3) 1.2686(3) 0.35215(17) 0.0456(10) Uani 1 1 d . . . . .
H82A H 0.411477 1.226806 0.328683 0.055 Uiso 1 1 calc R U . . .
H82B H 0.440979 1.299943 0.343373 0.055 Uiso 1 1 calc R U . . .
C83 C 0.3100(4) 1.3236(4) 0.3311(2) 0.0821(19) Uani 1 1 d . . . . .
H83A H 0.328005 1.352201 0.287900 0.123 Uiso 1 1 calc R U . . .
H83B H 0.286569 1.362453 0.356387 0.123 Uiso 1 1 calc R U . . .
H83C H 0.262855 1.291792 0.335213 0.123 Uiso 1 1 calc R U . . .
C84 C 0.2953(2) 1.1053(2) 0.42609(16) 0.0366(9) Uani 1 1 d . . . . .
C85 C 0.2709(3) 1.0752(3) 0.3388(2) 0.0564(12) Uani 1 1 d . . . . .
H85A H 0.288394 1.018632 0.360106 0.068 Uiso 1 1 calc R U . . .
H85B H 0.300970 1.082780 0.294752 0.068 Uiso 1 1 calc R U . . .
C86 C 0.1717(4) 1.0923(3) 0.3448(3) 0.0693(14) Uani 1 1 d . . . . .
H86A H 0.152749 1.150511 0.333594 0.104 Uiso 1 1 calc R U . . .
H86B H 0.142059 1.070163 0.387378 0.104 Uiso 1 1 calc R U . . .
H86C H 0.154657 1.067640 0.317332 0.104 Uiso 1 1 calc R U . . .
N7 N 0.81601(18) 1.07073(18) 0.44351(12) 0.0295(6) Uani 1 1 d . . . . .
H7 H 0.778442 1.038626 0.468881 0.035 Uiso 1 1 calc R U . . .
N8 N 0.75697(18) 1.13777(18) 0.55927(12) 0.0313(7) Uani 1 1 d . . . . .
H8 H 0.706171 1.146849 0.546420 0.038 Uiso 1 1 calc R U . . .
N9 N 0.60226(18) 1.16082(18) 0.64305(12) 0.0310(6) Uani 1 1 d . . . . .
N10 N 0.5975(7) 1.149(3) 0.7633(7) 0.027(5) Uani 0.39(12) 1 d D . P B 1
N11 N 0.45192(19) 1.18876(18) 0.59770(12) 0.0302(6) Uani 1 1 d . . . . .
H11 H 0.503987 1.185047 0.571280 0.036 Uiso 1 1 calc R U . . .
N12 N 0.32186(18) 1.14543(18) 0.51111(12) 0.0304(6) Uani 1 1 d . . . . .
H12 H 0.297831 1.105619 0.539106 0.036 Uiso 1 1 calc R U . . .
O7 O 0.76234(19) 0.97673(17) 0.38433(11) 0.0422(6) Uani 1 1 d . . . . .
O8 O 0.8460(2) 1.03924(19) 0.29403(12) 0.0578(8) Uani 1 1 d . . . . .
O9 O 0.26979(19) 1.04332(18) 0.45853(12) 0.0447(7) Uani 1 1 d . . . . .
O10 O 0.3006(2) 1.12836(19) 0.36525(11) 0.0485(7) Uani 1 1 d . . . . .
C1S C 0.5007(5) 0.9629(4) 0.7974(3) 0.0647(17) Uani 0.806(2) 1 d D . P C 1
F1S F 0.5818(2) 0.9891(2) 0.77966(19) 0.0690(10) Uani 0.806(2) 1 d D . P C 1
F2S F 0.4568(3) 1.0035(5) 0.75330(19) 0.0735(14) Uani 0.806(2) 1 d D . P C 1
F3S F 0.5181(5) 0.8864(4) 0.7960(3) 0.0812(17) Uani 0.806(2) 1 d D . P C 1
O1S O 0.4241(4) 1.0648(3) 0.8619(3) 0.088(2) Uani 0.806(2) 1 d D . P C 1
O2S O 0.5094(6) 0.9409(4) 0.9078(3) 0.0624(18) Uani 0.806(2) 1 d D . P C 1
O3S O 0.3635(3) 0.9417(5) 0.8881(2) 0.116(3) Uani 0.806(2) 1 d D . P C 1
S1S S 0.44260(10) 0.97994(12) 0.87236(6) 0.0698(5) Uani 0.806(2) 1 d D . P C 1
C2S C 0.1185(6) 0.0710(6) 1.1454(5) 0.078(3) Uani 0.622(9) 1 d D . P D 1
F4S F 0.1140(6) 0.0747(7) 1.2036(4) 0.088(2) Uani 0.622(9) 1 d D . P D 1
F5S F 0.1854(7) 0.1096(4) 1.1098(3) 0.083(2) Uani 0.622(9) 1 d D . P D 1
F6S F 0.0411(7) 0.1191(5) 1.1312(5) 0.150(3) Uani 0.622(9) 1 d D . P D 1
O4S O 0.2032(2) -0.0767(3) 1.16600(15) 0.0818(12) Uani 1 1 d . . . . .
O5S O 0.0421(2) -0.0469(3) 1.1769(2) 0.0931(14) Uani 1 1 d . . . . .
O6S O 0.1414(3) -0.0187(2) 1.07551(15) 0.0722(10) Uani 1 1 d . . . . .
S2S S 0.12890(7) -0.03061(8) 1.14076(5) 0.0557(3) Uani 1 1 d D . . . .
C87 C 0.2527(3) 0.5589(3) 0.80431(18) 0.0474(10) Uani 1 1 d . . . . .
H87A H 0.222792 0.605962 0.778240 0.071 Uiso 1 1 calc R U . . .
H87B H 0.275500 0.516495 0.782149 0.071 Uiso 1 1 calc R U . . .
H87C H 0.303197 0.573748 0.814716 0.071 Uiso 1 1 calc R U . . .
C88 C 0.1860(2) 0.5290(2) 0.86225(17) 0.0363(8) Uani 1 1 d . . . . .
C89 C 0.0532(2) 0.5632(3) 0.93303(17) 0.0418(9) Uani 1 1 d . . . . .
H89A H 0.082321 0.541736 0.968822 0.050 Uiso 1 1 calc R U . . .
H89B H 0.022734 0.521046 0.929613 0.050 Uiso 1 1 calc R U . . .
C90 C -0.0147(3) 0.6372(3) 0.9409(2) 0.0511(11) Uani 1 1 d . . . . .
H90A H -0.040355 0.659728 0.904101 0.077 Uiso 1 1 calc R U . . .
H90B H 0.015502 0.677135 0.946836 0.077 Uiso 1 1 calc R U . . .
H90C H -0.063217 0.622611 0.976867 0.077 Uiso 1 1 calc R U . . .
O5 O 0.19186(18) 0.45999(17) 0.89277(14) 0.0460(7) Uani 1 1 d . . . . .
O6 O 0.12035(16) 0.58719(15) 0.87704(11) 0.0363(6) Uani 1 1 d . . . . .
C91 C 0.6691(3) 1.2468(3) 0.39821(19) 0.0451(10) Uani 1 1 d . . . . .
H91A H 0.733655 1.227287 0.385898 0.068 Uiso 1 1 calc R U . . .
H91B H 0.661438 1.287323 0.421275 0.068 Uiso 1 1 calc R U . . .
H91C H 0.643546 1.270705 0.361467 0.068 Uiso 1 1 calc R U . . .
C92 C 0.6213(2) 1.1782(2) 0.43787(15) 0.0344(8) Uani 1 1 d . . . . .
C93 C 0.5541(2) 1.0684(2) 0.43918(16) 0.0368(8) Uani 1 1 d . . . . .
H93A H 0.497319 1.085422 0.466789 0.044 Uiso 1 1 calc R U . . .
H93B H 0.593401 1.028179 0.464518 0.044 Uiso 1 1 calc R U . . .
C94 C 0.5341(3) 1.0332(3) 0.39337(19) 0.0458(10) Uani 1 1 d . . . . .
H94A H 0.590980 1.011613 0.369089 0.069 Uiso 1 1 calc R U . . .
H94B H 0.500243 1.074939 0.365973 0.069 Uiso 1 1 calc R U . . .
H94C H 0.497964 0.989861 0.415092 0.069 Uiso 1 1 calc R U . . .
O11 O 0.60544(16) 1.15998(17) 0.49367(11) 0.0396(6) Uani 1 1 d . . . . .
O12 O 0.60002(16) 1.13762(15) 0.40452(10) 0.0344(6) Uani 1 1 d . . . . .
C2A C 0.1663(11) 0.8269(13) 0.9356(14) 0.047(3) Uani 0.383(11) 1 d D . P A 2
H2AA H 0.198525 0.873478 0.925923 0.056 Uiso 0.383(11) 1 calc R U P A 2
H2AB H 0.144884 0.808578 0.980668 0.056 Uiso 0.383(11) 1 calc R U P A 2
C1A C 0.0896(9) 0.8443(8) 0.9007(7) 0.063(4) Uani 0.383(11) 1 d D . P A 2
H1AA H 0.072140 0.793633 0.901407 0.094 Uiso 0.383(11) 1 calc R U P A 2
H1AB H 0.110352 0.873359 0.858018 0.094 Uiso 0.383(11) 1 calc R U P A 2
H1AC H 0.037295 0.877181 0.920493 0.094 Uiso 0.383(11) 1 calc R U P A 2
C1T C 0.4523(13) 0.9572(13) 0.8198(9) 0.0647(17) Uani 0.194(2) 1 d D . P C 2
F1T F 0.4321(18) 1.003(2) 0.7666(9) 0.0735(14) Uani 0.194(2) 1 d D . P C 2
F3T F 0.500(2) 0.8868(15) 0.8131(17) 0.0812(17) Uani 0.194(2) 1 d D . P C 2
F2T F 0.3738(9) 0.9377(9) 0.8501(8) 0.0690(10) Uani 0.194(2) 1 d D . P C 2
S1T S 0.5087(4) 1.0040(5) 0.8551(3) 0.0698(5) Uani 0.194(2) 1 d D . P C 2
O2T O 0.5936(9) 1.0139(12) 0.8133(10) 0.092(8) Uani 0.194(2) 1 d D . P C 2
O1T O 0.4530(17) 1.0808(12) 0.8590(15) 0.0735(14) Uani 0.194(2) 1 d D . P C 2
O3T O 0.509(3) 0.958(2) 0.9174(10) 0.0624(18) Uani 0.194(2) 1 d D . P C 2
C67A C 0.6041(12) 1.1914(19) 0.8158(8) 0.047(5) Uani 0.45(4) 1 d . . P B 2
H67D H 0.648821 1.150126 0.834645 0.071 Uiso 0.45(4) 1 calc R U P B 2
H67E H 0.544574 1.189481 0.843696 0.071 Uiso 0.45(4) 1 calc R U P B 2
H67F H 0.621637 1.244439 0.807883 0.071 Uiso 0.45(4) 1 calc R U P B 2
C2T C 0.1557(9) 0.0576(9) 1.1517(7) 0.078(3) Uani 0.378(9) 1 d D . P D 2
F4T F 0.1495(9) 0.0571(13) 1.2107(7) 0.088(2) Uani 0.378(9) 1 d D . P D 2
F6T F 0.0977(14) 0.1218(9) 1.1285(10) 0.150(3) Uani 0.378(9) 1 d D . P D 2
F5T F 0.2367(10) 0.0723(11) 1.1243(6) 0.103(5) Uani 0.378(9) 1 d D . P D 2
N10A N 0.5998(6) 1.177(4) 0.7571(13) 0.043(5) Uani 0.61(12) 1 d D . P B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.568(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 O1 1.509(9) . ?
C3 C4 1.454(6) . ?
C3 O1 1.329(5) . ?
C3 O2 1.219(5) . ?
C4 C5 1.386(5) . ?
C4 N1 1.380(5) . ?
C5 C6 1.418(6) . ?
C5 C8 1.508(5) . ?
C6 C7 1.390(5) . ?
C6 C10 1.511(6) . ?
C7 C12 1.463(5) . ?
C7 N1 1.358(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.538(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.389(5) . ?
C12 N2 1.364(5) . ?
C13 C14 1.415(6) . ?
C13 C16 1.519(5) . ?
C14 C15 1.411(5) . ?
C14 C18 1.504(5) . ?
C15 C20 1.446(5) . ?
C15 N2 1.375(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.534(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.507(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.401(5) . ?
C20 N3 1.351(4) . ?
C21 H21 0.9500 . ?
C21 N4 1.334(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(5) . ?
C22 N4 1.342(5) . ?
C23 C25 1.447(5) . ?
C23 N3 1.354(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 N4 1.493(5) . ?
C25 C26 1.410(5) . ?
C25 N5 1.369(5) . ?
C26 C27 1.426(6) . ?
C26 C29 1.504(6) . ?
C27 C28 1.404(6) . ?
C27 C31 1.505(6) . ?
C28 C33 1.457(5) . ?
C28 N5 1.360(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.529(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.466(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.394(6) . ?
C33 N6 1.369(5) . ?
C34 C35 1.431(5) . ?
C34 C37 1.501(5) . ?
C35 C36 1.397(5) . ?
C35 C39 1.499(5) . ?
C36 C41 1.464(5) . ?
C36 N6 1.370(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.532(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.529(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O3 1.208(4) . ?
C41 O4 1.338(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.497(6) . ?
C42 O4 1.467(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
O1 C2A 1.485(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C45 1.429(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 O8 1.461(6) . ?
C46 C47 1.441(6) . ?
C46 O7 1.222(5) . ?
C46 O8 1.350(4) . ?
C47 C48 1.403(6) . ?
C47 N7 1.371(4) . ?
C48 C49 1.416(5) . ?
C48 C51 1.500(5) . ?
C49 C50 1.403(5) . ?
C49 C53 1.510(6) . ?
C50 C55 1.462(5) . ?
C50 N7 1.362(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.502(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.501(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.391(5) . ?
C55 N8 1.368(4) . ?
C56 C57 1.414(5) . ?
C56 C59 1.512(5) . ?
C57 C58 1.401(5) . ?
C57 C61 1.494(5) . ?
C58 C63 1.450(5) . ?
C58 N8 1.373(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.520(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.533(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.404(5) . ?
C63 N9 1.342(4) . ?
C64 N10 1.372(13) . ?
C64 N10A 1.360(10) . ?
C65 C66 1.400(5) . ?
C65 N10 1.357(12) . ?
C65 N10A 1.358(11) . ?
C66 C68 1.449(5) . ?
C66 N9 1.349(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 N10 1.51(3) . ?
C68 C69 1.403(5) . ?
C68 N11 1.375(4) . ?
C69 C70 1.410(5) . ?
C69 C72 1.497(5) . ?
C70 C71 1.397(5) . ?
C70 C74 1.510(5) . ?
C71 C76 1.457(5) . ?
C71 N11 1.380(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.544(7) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.532(6) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.393(5) . ?
C76 N12 1.363(5) . ?
C77 C78 1.415(5) . ?
C77 C80 1.497(6) . ?
C78 C79 1.397(6) . ?
C78 C82 1.505(5) . ?
C79 C84 1.460(5) . ?
C79 N12 1.372(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.520(7) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.509(6) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O9 1.211(5) . ?
C84 O10 1.339(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.477(7) . ?
C85 O10 1.458(5) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N7 H7 0.8800 . ?
N8 H8 0.8800 . ?
N11 H11 0.8800 . ?
N12 H12 0.8800 . ?
C1S F1S 1.351(8) . ?
C1S F2S 1.325(8) . ?
C1S F3S 1.324(8) . ?
C1S S1S 1.818(6) . ?
O1S S1S 1.419(6) . ?
O2S S1S 1.427(7) . ?
O3S S1S 1.435(6) . ?
C2S F4S 1.355(10) . ?
C2S F5S 1.322(11) . ?
C2S F6S 1.369(12) . ?
C2S S2S 1.793(10) . ?
O4S S2S 1.417(3) . ?
O5S S2S 1.425(4) . ?
O6S S2S 1.436(3) . ?
S2S C2T 1.789(11) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C88 1.502(6) . ?
C88 O5 1.214(5) . ?
C88 O6 1.334(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.512(6) . ?
C89 O6 1.456(4) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C92 1.495(6) . ?
C92 O11 1.213(4) . ?
C92 O12 1.330(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.499(5) . ?
C93 O12 1.463(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.54(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1T F1T 1.342(19) . ?
C1T F3T 1.333(18) . ?
C1T F2T 1.299(17) . ?
C1T S1T 1.783(15) . ?
S1T O2T 1.427(15) . ?
S1T O1T 1.453(16) . ?
S1T O3T 1.440(18) . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C67A N10A 1.479(18) . ?
C2T F4T 1.345(14) . ?
C2T F6T 1.357(16) . ?
C2T F5T 1.292(15) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 111.6 . . ?
C1 C2 H2B 111.6 . . ?
H2A C2 H2B 109.4 . . ?
O1 C2 C1 101.1(7) . . ?
O1 C2 H2A 111.6 . . ?
O1 C2 H2B 111.6 . . ?
O1 C3 C4 112.8(4) . . ?
O2 C3 C4 123.8(4) . . ?
O2 C3 O1 123.3(4) . . ?
C5 C4 C3 133.9(4) . . ?
N1 C4 C3 117.6(3) . . ?
N1 C4 C5 108.2(3) . . ?
C4 C5 C6 106.2(3) . . ?
C4 C5 C8 127.7(4) . . ?
C6 C5 C8 125.9(4) . . ?
C5 C6 C10 125.6(3) . . ?
C7 C6 C5 108.3(3) . . ?
C7 C6 C10 126.1(4) . . ?
C6 C7 C12 132.5(4) . . ?
N1 C7 C6 107.4(3) . . ?
N1 C7 C12 120.2(3) . . ?
C5 C8 H8A 109.3 . . ?
C5 C8 H8B 109.3 . . ?
C5 C8 C9 111.6(4) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 108.7 . . ?
C6 C10 H10B 108.7 . . ?
C6 C10 C11 114.1(4) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C7 130.5(3) . . ?
N2 C12 C7 121.1(3) . . ?
N2 C12 C13 108.2(3) . . ?
C12 C13 C14 107.4(3) . . ?
C12 C13 C16 126.0(4) . . ?
C14 C13 C16 126.4(3) . . ?
C13 C14 C18 123.6(3) . . ?
C15 C14 C13 107.1(3) . . ?
C15 C14 C18 129.2(3) . . ?
C14 C15 C20 134.2(3) . . ?
N2 C15 C14 107.0(3) . . ?
N2 C15 C20 118.7(3) . . ?
C13 C16 H16A 108.9 . . ?
C13 C16 H16B 108.9 . . ?
C13 C16 C17 113.3(4) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 108.7 . . ?
C14 C18 H18B 108.7 . . ?
C14 C18 C19 114.0(3) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C15 123.1(3) . . ?
N3 C20 C15 116.4(3) . . ?
N3 C20 C21 120.5(3) . . ?
C20 C21 H21 120.8 . . ?
N4 C21 C20 118.4(3) . . ?
N4 C21 H21 120.8 . . ?
C23 C22 H22 120.8 . . ?
N4 C22 H22 120.8 . . ?
N4 C22 C23 118.3(3) . . ?
C22 C23 C25 122.8(3) . . ?
N3 C23 C22 120.5(3) . . ?
N3 C23 C25 116.7(3) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
C26 C25 C23 132.8(3) . . ?
N5 C25 C23 118.7(3) . . ?
N5 C25 C26 108.4(3) . . ?
C25 C26 C27 105.9(3) . . ?
C25 C26 C29 129.2(4) . . ?
C27 C26 C29 124.7(4) . . ?
C26 C27 C31 127.6(4) . . ?
C28 C27 C26 107.7(3) . . ?
C28 C27 C31 124.5(4) . . ?
C27 C28 C33 130.8(3) . . ?
N5 C28 C27 107.7(3) . . ?
N5 C28 C33 121.4(3) . . ?
C26 C29 H29A 109.4 . . ?
C26 C29 H29B 109.4 . . ?
C26 C29 C30 111.2(4) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.1 . . ?
C27 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 C27 112.4(5) . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C28 130.2(3) . . ?
N6 C33 C28 121.5(3) . . ?
N6 C33 C34 108.2(3) . . ?
C33 C34 C35 107.4(3) . . ?
C33 C34 C37 126.1(4) . . ?
C35 C34 C37 126.5(4) . . ?
C34 C35 C39 126.0(3) . . ?
C36 C35 C34 106.2(3) . . ?
C36 C35 C39 127.8(3) . . ?
C35 C36 C41 131.8(3) . . ?
N6 C36 C35 108.8(3) . . ?
N6 C36 C41 118.9(3) . . ?
C34 C37 H37A 109.1 . . ?
C34 C37 H37B 109.1 . . ?
C34 C37 C38 112.3(4) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.0 . . ?
C35 C39 H39B 109.0 . . ?
C35 C39 C40 112.7(3) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C36 124.6(3) . . ?
O3 C41 O4 123.2(3) . . ?
O4 C41 C36 112.2(3) . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
O4 C42 H42A 110.3 . . ?
O4 C42 H42B 110.3 . . ?
O4 C42 C43 106.9(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C4 N1 H1 125.0 . . ?
C7 N1 C4 109.9(3) . . ?
C7 N1 H1 125.0 . . ?
C12 N2 C15 110.2(3) . . ?
C12 N2 H2 124.9 . . ?
C15 N2 H2 124.9 . . ?
C20 N3 C23 119.5(3) . . ?
C21 N4 C22 122.8(3) . . ?
C21 N4 C24 118.5(3) . . ?
C22 N4 C24 118.7(3) . . ?
C25 N5 H5 124.9 . . ?
C28 N5 C25 110.3(3) . . ?
C28 N5 H5 124.9 . . ?
C33 N6 C36 109.4(3) . . ?
C33 N6 H6 125.3 . . ?
C36 N6 H6 125.3 . . ?
C3 O1 C2 114.2(6) . . ?
C3 O1 C2A 123.3(12) . . ?
C41 O4 C42 116.9(3) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
C44 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
C44 C45 O8 109.7(5) . . ?
H45A C45 H45B 108.2 . . ?
O8 C45 H45A 109.7 . . ?
O8 C45 H45B 109.7 . . ?
O7 C46 C47 124.7(3) . . ?
O7 C46 O8 123.8(4) . . ?
O8 C46 C47 111.4(4) . . ?
C48 C47 C46 133.6(3) . . ?
N7 C47 C46 118.2(3) . . ?
N7 C47 C48 108.2(3) . . ?
C47 C48 C49 106.9(3) . . ?
C47 C48 C51 127.3(4) . . ?
C49 C48 C51 125.8(4) . . ?
C48 C49 C53 127.4(3) . . ?
C50 C49 C48 107.0(3) . . ?
C50 C49 C53 125.3(4) . . ?
C49 C50 C55 129.8(3) . . ?
N7 C50 C49 108.4(3) . . ?
N7 C50 C55 121.8(3) . . ?
C48 C51 H51A 108.9 . . ?
C48 C51 H51B 108.9 . . ?
C48 C51 C52 113.5(3) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 108.8 . . ?
C49 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 C49 113.7(4) . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C50 130.3(3) . . ?
N8 C55 C50 121.8(3) . . ?
N8 C55 C56 107.9(3) . . ?
C55 C56 C57 107.6(3) . . ?
C55 C56 C59 125.2(3) . . ?
C57 C56 C59 126.9(3) . . ?
C56 C57 C61 125.0(3) . . ?
C58 C57 C56 106.9(3) . . ?
C58 C57 C61 128.1(3) . . ?
C57 C58 C63 134.1(3) . . ?
N8 C58 C57 107.6(3) . . ?
N8 C58 C63 118.2(3) . . ?
C56 C59 H59A 108.6 . . ?
C56 C59 H59B 108.6 . . ?
C56 C59 C60 114.8(4) . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 H59A 108.6 . . ?
C60 C59 H59B 108.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 108.8 . . ?
C57 C61 H61B 108.8 . . ?
C57 C61 C62 114.0(4) . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C58 122.2(3) . . ?
N9 C63 C58 116.7(3) . . ?
N9 C63 C64 121.1(3) . . ?
N10 C64 C63 116.7(11) . . ?
N10A C64 C63 117.4(7) . . ?
N10 C65 C66 117.1(12) . . ?
N10A C65 C66 118.2(7) . . ?
C65 C66 C68 122.5(3) . . ?
N9 C66 C65 120.6(3) . . ?
N9 C66 C68 116.9(3) . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N10 C67 H67A 109.5 . . ?
N10 C67 H67B 109.5 . . ?
N10 C67 H67C 109.5 . . ?
C69 C68 C66 134.5(3) . . ?
N11 C68 C66 117.4(3) . . ?
N11 C68 C69 108.0(3) . . ?
C68 C69 C70 107.3(3) . . ?
C68 C69 C72 127.6(3) . . ?
C70 C69 C72 125.1(3) . . ?
C69 C70 C74 127.8(3) . . ?
C71 C70 C69 107.5(3) . . ?
C71 C70 C74 124.7(3) . . ?
C70 C71 C76 131.8(3) . . ?
N11 C71 C70 108.0(3) . . ?
N11 C71 C76 120.2(3) . . ?
C69 C72 H72A 109.0 . . ?
C69 C72 H72B 109.0 . . ?
C69 C72 C73 112.7(4) . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.1 . . ?
C70 C74 H74B 109.1 . . ?
C70 C74 C75 112.5(4) . . ?
H74A C74 H74B 107.8 . . ?
C75 C74 H74A 109.1 . . ?
C75 C74 H74B 109.1 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C71 130.0(3) . . ?
N12 C76 C71 121.7(3) . . ?
N12 C76 C77 108.3(3) . . ?
C76 C77 C78 107.5(3) . . ?
C76 C77 C80 125.5(3) . . ?
C78 C77 C80 126.8(3) . . ?
C77 C78 C82 125.5(4) . . ?
C79 C78 C77 106.5(3) . . ?
C79 C78 C82 128.0(3) . . ?
C78 C79 C84 132.9(3) . . ?
N12 C79 C78 108.5(3) . . ?
N12 C79 C84 118.3(3) . . ?
C77 C80 H80A 108.9 . . ?
C77 C80 H80B 108.9 . . ?
C77 C80 C81 113.4(4) . . ?
H80A C80 H80B 107.7 . . ?
C81 C80 H80A 108.9 . . ?
C81 C80 H80B 108.9 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82A 109.2 . . ?
C78 C82 H82B 109.2 . . ?
C78 C82 C83 111.9(4) . . ?
H82A C82 H82B 107.9 . . ?
C83 C82 H82A 109.2 . . ?
C83 C82 H82B 109.2 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O9 C84 C79 123.4(3) . . ?
O9 C84 O10 123.7(3) . . ?
O10 C84 C79 112.9(3) . . ?
H85A C85 H85B 108.1 . . ?
C86 C85 H85A 109.6 . . ?
C86 C85 H85B 109.6 . . ?
O10 C85 H85A 109.6 . . ?
O10 C85 H85B 109.6 . . ?
O10 C85 C86 110.4(4) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C47 N7 H7 125.2 . . ?
C50 N7 C47 109.5(3) . . ?
C50 N7 H7 125.2 . . ?
C55 N8 C58 109.9(3) . . ?
C55 N8 H8 125.0 . . ?
C58 N8 H8 125.0 . . ?
C63 N9 C66 119.6(3) . . ?
C64 N10 C67 120.3(16) . . ?
C65 N10 C64 119.4(11) . . ?
C65 N10 C67 115.7(15) . . ?
C68 N11 C71 109.2(3) . . ?
C68 N11 H11 125.4 . . ?
C71 N11 H11 125.4 . . ?
C76 N12 C79 109.2(3) . . ?
C76 N12 H12 125.4 . . ?
C79 N12 H12 125.4 . . ?
C46 O8 C45 117.9(4) . . ?
C84 O10 C85 116.2(3) . . ?
F1S C1S S1S 110.4(5) . . ?
F2S C1S F1S 104.9(5) . . ?
F2S C1S S1S 112.9(5) . . ?
F3S C1S F1S 105.8(6) . . ?
F3S C1S F2S 108.3(7) . . ?
F3S C1S S1S 113.9(5) . . ?
O1S S1S C1S 104.2(3) . . ?
O1S S1S O2S 115.7(4) . . ?
O1S S1S O3S 114.1(4) . . ?
O2S S1S C1S 101.1(4) . . ?
O2S S1S O3S 115.1(4) . . ?
O3S S1S C1S 104.3(4) . . ?
F4S C2S F6S 103.4(8) . . ?
F4S C2S S2S 111.3(8) . . ?
F5S C2S F4S 106.7(8) . . ?
F5S C2S F6S 105.3(10) . . ?
F5S C2S S2S 114.6(6) . . ?
F6S C2S S2S 114.6(7) . . ?
O4S S2S C2S 108.9(4) . . ?
O4S S2S O5S 115.2(3) . . ?
O4S S2S O6S 114.8(2) . . ?
O4S S2S C2T 89.6(6) . . ?
O5S S2S C2S 98.0(4) . . ?
O5S S2S O6S 116.7(2) . . ?
O5S S2S C2T 110.7(5) . . ?
O6S S2S C2S 100.2(4) . . ?
O6S S2S C2T 106.0(6) . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
O5 C88 C87 124.0(4) . . ?
O5 C88 O6 123.7(4) . . ?
O6 C88 C87 112.3(3) . . ?
H89A C89 H89B 108.5 . . ?
C90 C89 H89A 110.3 . . ?
C90 C89 H89B 110.3 . . ?
O6 C89 H89A 110.3 . . ?
O6 C89 H89B 110.3 . . ?
O6 C89 C90 107.2(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 O6 C89 115.7(3) . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
O11 C92 C91 124.7(4) . . ?
O11 C92 O12 123.5(4) . . ?
O12 C92 C91 111.8(3) . . ?
H93A C93 H93B 108.5 . . ?
C94 C93 H93A 110.3 . . ?
C94 C93 H93B 110.3 . . ?
O12 C93 H93A 110.3 . . ?
O12 C93 H93B 110.3 . . ?
O12 C93 C94 107.3(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 O12 C93 116.0(3) . . ?
O1 C2A H2AA 112.4 . . ?
O1 C2A H2AB 112.4 . . ?
O1 C2A C1A 97.0(12) . . ?
H2AA C2A H2AB 109.9 . . ?
C1A C2A H2AA 112.4 . . ?
C1A C2A H2AB 112.4 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
F1T C1T S1T 114.0(19) . . ?
F3T C1T F1T 112(2) . . ?
F3T C1T S1T 110(2) . . ?
F2T C1T F1T 101.0(18) . . ?
F2T C1T F3T 102(2) . . ?
F2T C1T S1T 117.2(15) . . ?
O2T S1T C1T 104.3(12) . . ?
O2T S1T O1T 111.6(14) . . ?
O2T S1T O3T 118.5(19) . . ?
O1T S1T C1T 105.9(13) . . ?
O3T S1T C1T 109.5(15) . . ?
O3T S1T O1T 106.4(18) . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
N10A C67A H67D 109.5 . . ?
N10A C67A H67E 109.5 . . ?
N10A C67A H67F 109.5 . . ?
F4T C2T S2S 114.9(14) . . ?
F4T C2T F6T 107.3(14) . . ?
F6T C2T S2S 108.5(12) . . ?
F5T C2T S2S 114.1(10) . . ?
F5T C2T F4T 104.6(12) . . ?
F5T C2T F6T 107.0(17) . . ?
C64 N10A C67A 116.5(9) . . ?
C65 N10A C64 120.3(11) . . ?
C65 N10A C67A 122.5(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C21 H21 O3T 0.95 2.38 3.15(3) 138.2 2_667 yes
C24 H24A O3T 0.98 2.22 3.19(4) 170.0 1_545 yes
C24 H24C O3T 0.98 2.13 2.98(3) 144.3 2_667 yes
N1 H1 O3 0.88 2.02 2.843(4) 154.5 2_567 yes
N2 H2 O5 0.88 2.16 3.016(4) 164.5 . yes
N5 H5 O5 0.88 2.08 2.943(4) 164.9 . yes
N6 H6 O2 0.88 2.04 2.910(4) 168.8 2_567 yes
C44 H44A F2T 0.98 2.25 2.889(19) 121.8 2_676 yes
C67 H67A O4S 0.98 2.26 3.188(14) 158.3 2_667 yes
C67 H67B O1S 0.98 2.26 3.07(3) 138.4 . yes
N7 H7 O9 0.88 1.97 2.811(4) 159.3 2_676 yes
N8 H8 O11 0.88 2.16 3.017(4) 164.7 . yes
N11 H11 O11 0.88 2.15 2.992(4) 161.2 . yes
N12 H12 O7 0.88 2.09 2.959(4) 170.4 2_676 yes
C67A H67E O1T 0.98 2.51 3.14(4) 122.0 . yes

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
C1 C2 O1 C3 105.2(7) . . . . ?
C3 C4 C5 C6 173.1(4) . . . . ?
C3 C4 C5 C8 -11.5(7) . . . . ?
C3 C4 N1 C7 -174.4(3) . . . . ?
C3 O1 C2A C1A -105.9(14) . . . . ?
C4 C3 O1 C2 -176.7(6) . . . . ?
C4 C3 O1 C2A -158.6(9) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C4 C5 C6 C10 -179.3(4) . . . . ?
C4 C5 C8 C9 -87.2(5) . . . . ?
C5 C4 N1 C7 0.7(4) . . . . ?
C5 C6 C7 C12 179.6(4) . . . . ?
C5 C6 C7 N1 -0.3(4) . . . . ?
C5 C6 C10 C11 69.3(5) . . . . ?
C6 C5 C8 C9 87.3(5) . . . . ?
C6 C7 C12 C13 57.5(7) . . . . ?
C6 C7 C12 N2 -128.8(4) . . . . ?
C6 C7 N1 C4 -0.2(4) . . . . ?
C7 C6 C10 C11 -110.8(5) . . . . ?
C7 C12 C13 C14 173.2(4) . . . . ?
C7 C12 C13 C16 -2.3(7) . . . . ?
C7 C12 N2 C15 -174.7(3) . . . . ?
C8 C5 C6 C7 -174.7(4) . . . . ?
C8 C5 C6 C10 5.2(6) . . . . ?
C10 C6 C7 C12 -0.4(7) . . . . ?
C10 C6 C7 N1 179.7(4) . . . . ?
C12 C7 N1 C4 179.9(3) . . . . ?
C12 C13 C14 C15 1.5(4) . . . . ?
C12 C13 C14 C18 -175.5(4) . . . . ?
C12 C13 C16 C17 -114.1(5) . . . . ?
C13 C12 N2 C15 0.2(4) . . . . ?
C13 C14 C15 C20 -177.5(4) . . . . ?
C13 C14 C15 N2 -1.3(4) . . . . ?
C13 C14 C18 C19 -102.3(5) . . . . ?
C14 C13 C16 C17 71.1(5) . . . . ?
C14 C15 C20 C21 -0.7(6) . . . . ?
C14 C15 C20 N3 177.7(4) . . . . ?
C14 C15 N2 C12 0.7(4) . . . . ?
C15 C14 C18 C19 81.4(5) . . . . ?
C15 C20 C21 N4 178.5(3) . . . . ?
C15 C20 N3 C23 -178.8(3) . . . . ?
C16 C13 C14 C15 177.0(4) . . . . ?
C16 C13 C14 C18 0.0(6) . . . . ?
C18 C14 C15 C20 -0.7(7) . . . . ?
C18 C14 C15 N2 175.4(4) . . . . ?
C20 C15 N2 C12 177.6(3) . . . . ?
C20 C21 N4 C22 0.4(5) . . . . ?
C20 C21 N4 C24 -179.7(3) . . . . ?
C21 C20 N3 C23 -0.3(5) . . . . ?
C22 C23 C25 C26 -2.2(6) . . . . ?
C22 C23 C25 N5 173.9(3) . . . . ?
C22 C23 N3 C20 0.0(5) . . . . ?
C23 C22 N4 C21 -0.7(5) . . . . ?
C23 C22 N4 C24 179.4(3) . . . . ?
C23 C25 C26 C27 177.2(4) . . . . ?
C23 C25 C26 C29 -7.4(7) . . . . ?
C23 C25 N5 C28 -178.3(3) . . . . ?
C25 C23 N3 C20 178.1(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C25 C26 C27 C31 175.3(4) . . . . ?
C25 C26 C29 C30 -71.3(6) . . . . ?
C26 C25 N5 C28 -1.3(4) . . . . ?
C26 C27 C28 C33 -177.1(4) . . . . ?
C26 C27 C28 N5 -0.7(4) . . . . ?
C26 C27 C31 C32 -97.9(6) . . . . ?
C27 C26 C29 C30 103.4(5) . . . . ?
C27 C28 C33 C34 -118.6(5) . . . . ?
C27 C28 C33 N6 63.2(6) . . . . ?
C27 C28 N5 C25 1.3(4) . . . . ?
C28 C27 C31 C32 76.7(6) . . . . ?
C28 C33 C34 C35 -177.9(3) . . . . ?
C28 C33 C34 C37 3.8(6) . . . . ?
C28 C33 N6 C36 178.0(3) . . . . ?
C29 C26 C27 C28 -175.7(4) . . . . ?
C29 C26 C27 C31 -0.4(7) . . . . ?
C31 C27 C28 C33 7.3(7) . . . . ?
C31 C27 C28 N5 -176.3(4) . . . . ?
C33 C28 N5 C25 178.1(3) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C33 C34 C35 C39 179.7(3) . . . . ?
C33 C34 C37 C38 96.3(5) . . . . ?
C34 C33 N6 C36 -0.5(4) . . . . ?
C34 C35 C36 C41 171.2(4) . . . . ?
C34 C35 C36 N6 -0.1(4) . . . . ?
C34 C35 C39 C40 104.2(4) . . . . ?
C35 C34 C37 C38 -81.7(6) . . . . ?
C35 C36 C41 O3 -167.7(4) . . . . ?
C35 C36 C41 O4 10.1(5) . . . . ?
C35 C36 N6 C33 0.4(4) . . . . ?
C36 C35 C39 C40 -75.9(5) . . . . ?
C36 C41 O4 C42 -173.0(3) . . . . ?
C37 C34 C35 C36 178.0(3) . . . . ?
C37 C34 C35 C39 -2.0(6) . . . . ?
C39 C35 C36 C41 -8.8(6) . . . . ?
C39 C35 C36 N6 179.9(3) . . . . ?
C41 C36 N6 C33 -172.2(3) . . . . ?
C43 C42 O4 C41 -169.5(3) . . . . ?
N1 C4 C5 C6 -0.9(4) . . . . ?
N1 C4 C5 C8 174.5(4) . . . . ?
N1 C7 C12 C13 -122.6(4) . . . . ?
N1 C7 C12 N2 51.1(5) . . . . ?
N2 C12 C13 C14 -1.1(4) . . . . ?
N2 C12 C13 C16 -176.6(4) . . . . ?
N2 C15 C20 C21 -176.5(3) . . . . ?
N2 C15 C20 N3 1.9(5) . . . . ?
N3 C20 C21 N4 0.1(5) . . . . ?
N3 C23 C25 C26 179.7(4) . . . . ?
N3 C23 C25 N5 -4.2(5) . . . . ?
N4 C22 C23 C25 -177.5(3) . . . . ?
N4 C22 C23 N3 0.5(5) . . . . ?
N5 C25 C26 C27 0.8(4) . . . . ?
N5 C25 C26 C29 176.2(4) . . . . ?
N5 C28 C33 C34 65.4(5) . . . . ?
N5 C28 C33 N6 -112.8(4) . . . . ?
N6 C33 C34 C35 0.5(4) . . . . ?
N6 C33 C34 C37 -177.8(3) . . . . ?
N6 C36 C41 O3 2.9(6) . . . . ?
N6 C36 C41 O4 -179.3(3) . . . . ?
O1 C3 C4 C5 12.1(6) . . . . ?
O1 C3 C4 N1 -174.3(3) . . . . ?
O2 C3 C4 C5 -167.8(4) . . . . ?
O2 C3 C4 N1 5.8(5) . . . . ?
O2 C3 O1 C2 3.2(8) . . . . ?
O2 C3 O1 C2A 21.2(10) . . . . ?
O3 C41 O4 C42 4.8(5) . . . . ?
C44 C45 O8 C46 99.6(5) . . . . ?
C46 C47 C48 C49 -178.2(4) . . . . ?
C46 C47 C48 C51 3.1(7) . . . . ?
C46 C47 N7 C50 177.4(3) . . . . ?
C47 C46 O8 C45 -178.8(4) . . . . ?
C47 C48 C49 C50 0.9(4) . . . . ?
C47 C48 C49 C53 -172.9(4) . . . . ?
C47 C48 C51 C52 80.4(5) . . . . ?
C48 C47 N7 C50 -1.2(4) . . . . ?
C48 C49 C50 C55 177.4(4) . . . . ?
C48 C49 C50 N7 -1.6(4) . . . . ?
C48 C49 C53 C54 88.0(6) . . . . ?
C49 C48 C51 C52 -98.0(5) . . . . ?
C49 C50 C55 C56 -56.5(6) . . . . ?
C49 C50 C55 N8 126.3(4) . . . . ?
C49 C50 N7 C47 1.8(4) . . . . ?
C50 C49 C53 C54 -84.7(5) . . . . ?
C50 C55 C56 C57 -177.2(4) . . . . ?
C50 C55 C56 C59 -3.2(7) . . . . ?
C50 C55 N8 C58 178.1(3) . . . . ?
C51 C48 C49 C50 179.6(4) . . . . ?
C51 C48 C49 C53 5.8(6) . . . . ?
C53 C49 C50 C55 -8.7(6) . . . . ?
C53 C49 C50 N7 172.3(4) . . . . ?
C55 C50 N7 C47 -177.3(3) . . . . ?
C55 C56 C57 C58 -0.9(4) . . . . ?
C55 C56 C57 C61 179.3(4) . . . . ?
C55 C56 C59 C60 119.5(4) . . . . ?
C56 C55 N8 C58 0.4(4) . . . . ?
C56 C57 C58 C63 -179.8(4) . . . . ?
C56 C57 C58 N8 1.2(4) . . . . ?
C56 C57 C61 C62 97.4(5) . . . . ?
C57 C56 C59 C60 -67.6(5) . . . . ?
C57 C58 C63 C64 3.0(7) . . . . ?
C57 C58 C63 N9 -177.6(4) . . . . ?
C57 C58 N8 C55 -1.0(4) . . . . ?
C58 C57 C61 C62 -82.3(5) . . . . ?
C58 C63 C64 N10 -169(2) . . . . ?
C58 C63 C64 N10A 168(3) . . . . ?
C58 C63 N9 C66 -178.9(3) . . . . ?
C59 C56 C57 C58 -174.8(4) . . . . ?
C59 C56 C57 C61 5.4(7) . . . . ?
C61 C57 C58 C63 0.0(7) . . . . ?
C61 C57 C58 N8 -179.1(4) . . . . ?
C63 C58 N8 C55 179.8(3) . . . . ?
C63 C64 N10 C65 -26(5) . . . . ?
C63 C64 N10 C67 179(3) . . . . ?
C63 C64 N10A C65 20(6) . . . . ?
C63 C64 N10A C67A -169(3) . . . . ?
C64 C63 N9 C66 0.5(6) . . . . ?
C65 C66 C68 C69 -8.0(7) . . . . ?
C65 C66 C68 N11 174.5(4) . . . . ?
C65 C66 N9 C63 1.3(6) . . . . ?
C66 C65 N10 C64 28(5) . . . . ?
C66 C65 N10 C67 -176(2) . . . . ?
C66 C65 N10A C64 -19(6) . . . . ?
C66 C65 N10A C67A 171(3) . . . . ?
C66 C68 C69 C70 -178.5(4) . . . . ?
C66 C68 C69 C72 1.9(7) . . . . ?
C66 C68 N11 C71 178.2(3) . . . . ?
C68 C66 N9 C63 -179.1(3) . . . . ?
C68 C69 C70 C71 1.2(4) . . . . ?
C68 C69 C70 C74 -178.0(4) . . . . ?
C68 C69 C72 C73 85.1(5) . . . . ?
C69 C68 N11 C71 0.0(4) . . . . ?
C69 C70 C71 C76 178.9(4) . . . . ?
C69 C70 C71 N11 -1.2(4) . . . . ?
C69 C70 C74 C75 114.4(5) . . . . ?
C70 C69 C72 C73 -94.4(5) . . . . ?
C70 C71 C76 C77 121.7(5) . . . . ?
C70 C71 C76 N12 -61.2(6) . . . . ?
C70 C71 N11 C68 0.7(4) . . . . ?
C71 C70 C74 C75 -64.6(5) . . . . ?
C71 C76 C77 C78 177.7(3) . . . . ?
C71 C76 C77 C80 -7.1(6) . . . . ?
C71 C76 N12 C79 -178.0(3) . . . . ?
C72 C69 C70 C71 -179.2(4) . . . . ?
C72 C69 C70 C74 1.7(6) . . . . ?
C74 C70 C71 C76 -1.9(7) . . . . ?
C74 C70 C71 N11 178.0(3) . . . . ?
C76 C71 N11 C68 -179.4(3) . . . . ?
C76 C77 C78 C79 -0.1(4) . . . . ?
C76 C77 C78 C82 -179.6(4) . . . . ?
C76 C77 C80 C81 -85.6(6) . . . . ?
C77 C76 N12 C79 -0.4(4) . . . . ?
C77 C78 C79 C84 -174.1(4) . . . . ?
C77 C78 C79 N12 -0.1(4) . . . . ?
C77 C78 C82 C83 -99.5(5) . . . . ?
C78 C77 C80 C81 88.7(6) . . . . ?
C78 C79 C84 O9 169.7(4) . . . . ?
C78 C79 C84 O10 -8.3(6) . . . . ?
C78 C79 N12 C76 0.3(4) . . . . ?
C79 C78 C82 C83 81.1(6) . . . . ?
C79 C84 O10 C85 179.8(3) . . . . ?
C80 C77 C78 C79 -175.3(4) . . . . ?
C80 C77 C78 C82 5.2(6) . . . . ?
C82 C78 C79 C84 5.4(7) . . . . ?
C82 C78 C79 N12 179.4(4) . . . . ?
C84 C79 N12 C76 175.3(3) . . . . ?
C86 C85 O10 C84 84.1(5) . . . . ?
N7 C47 C48 C49 0.2(4) . . . . ?
N7 C47 C48 C51 -178.5(4) . . . . ?
N7 C50 C55 C56 122.4(4) . . . . ?
N7 C50 C55 N8 -54.8(5) . . . . ?
N8 C55 C56 C57 0.4(4) . . . . ?
N8 C55 C56 C59 174.3(4) . . . . ?
N8 C58 C63 C64 -178.0(4) . . . . ?
N8 C58 C63 N9 1.4(5) . . . . ?
N9 C63 C64 N10 11(2) . . . . ?
N9 C63 C64 N10A -11(3) . . . . ?
N9 C66 C68 C69 172.4(4) . . . . ?
N9 C66 C68 N11 -5.1(5) . . . . ?
N10 C65 C66 C68 165(2) . . . . ?
N10 C65 C66 N9 -15(2) . . . . ?
N11 C68 C69 C70 -0.8(4) . . . . ?
N11 C68 C69 C72 179.6(4) . . . . ?
N11 C71 C76 C77 -58.2(5) . . . . ?
N11 C71 C76 N12 118.9(4) . . . . ?
N12 C76 C77 C78 0.3(4) . . . . ?
N12 C76 C77 C80 175.5(3) . . . . ?
N12 C79 C84 O9 -3.8(6) . . . . ?
N12 C79 C84 O10 178.1(3) . . . . ?
O7 C46 C47 C48 178.0(4) . . . . ?
O7 C46 C47 N7 -0.2(6) . . . . ?
O7 C46 O8 C45 2.4(6) . . . . ?
O8 C46 C47 C48 -0.8(6) . . . . ?
O8 C46 C47 N7 -179.0(3) . . . . ?
O9 C84 O10 C85 1.8(6) . . . . ?
F1S C1S S1S O1S 66.2(5) . . . . ?
F1S C1S S1S O2S -54.1(5) . . . . ?
F1S C1S S1S O3S -173.9(5) . . . . ?
F2S C1S S1S O1S -50.9(7) . . . . ?
F2S C1S S1S O2S -171.2(6) . . . . ?
F2S C1S S1S O3S 69.1(7) . . . . ?
F3S C1S S1S O1S -175.0(6) . . . . ?
F3S C1S S1S O2S 64.7(7) . . . . ?
F3S C1S S1S O3S -55.0(7) . . . . ?
F4S C2S S2S O4S -53.6(7) . . . . ?
F4S C2S S2S O5S 66.5(7) . . . . ?
F4S C2S S2S O6S -174.5(6) . . . . ?
F5S C2S S2S O4S 67.6(8) . . . . ?
F5S C2S S2S O5S -172.3(7) . . . . ?
F5S C2S S2S O6S -53.3(8) . . . . ?
F6S C2S S2S O4S -170.5(8) . . . . ?
F6S C2S S2S O5S -50.4(9) . . . . ?
F6S C2S S2S O6S 68.7(9) . . . . ?
O4S S2S C2T F4T -63.1(11) . . . . ?
O4S S2S C2T F6T 176.8(13) . . . . ?
O4S S2S C2T F5T 57.7(14) . . . . ?
O5S S2S C2T F4T 53.7(12) . . . . ?
O5S S2S C2T F6T -66.4(14) . . . . ?
O5S S2S C2T F5T 174.5(12) . . . . ?
O6S S2S C2T F4T -178.9(10) . . . . ?
O6S S2S C2T F6T 61.0(14) . . . . ?
O6S S2S C2T F5T -58.1(14) . . . . ?
C87 C88 O6 C89 -179.6(3) . . . . ?
C90 C89 O6 C88 -179.5(3) . . . . ?
O5 C88 O6 C89 -0.6(5) . . . . ?
C91 C92 O12 C93 179.1(3) . . . . ?
C94 C93 O12 C92 178.4(3) . . . . ?
O11 C92 O12 C93 0.7(5) . . . . ?
F1T C1T S1T O2T -65.4(19) . . . . ?
F1T C1T S1T O1T 52(2) . . . . ?
F1T C1T S1T O3T 167(2) . . . . ?
F3T C1T S1T O2T 61(2) . . . . ?
F3T C1T S1T O1T 178(2) . . . . ?
F3T C1T S1T O3T -67(3) . . . . ?
F2T C1T S1T O2T 176.9(16) . . . . ?
F2T C1T S1T O1T -65(2) . . . . ?
F2T C1T S1T O3T 49(3) . . . . ?
N10A C65 C66 C68 -172(3) . . . . ?
N10A C65 C66 N9 8(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.682 0.500 0.500 1084.6 277.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_240807c_weihuiqi_i_0m
_database_code_depnum_ccdc_archive 'CCDC 2393851'
loop_
_audit_author_name
_audit_author_address
'HUIQI WEI'
;South Central Minzu University
China
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C131 H180 F6 I N18 O18 S2'
_chemical_formula_weight         2599.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   18.9098(11)
_cell_length_b                   20.9683(11)
_cell_length_c                   23.7373(15)
_cell_angle_alpha                96.441(2)
_cell_angle_beta                 97.288(3)
_cell_angle_gamma                112.541(2)
_cell_volume                     8488.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      46.19

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_F_000             2750
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.491
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            167212
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.826
_diffrn_reflns_theta_max         44.908
_diffrn_reflns_theta_full        44.908
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             20405
_reflns_number_gt                15374
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1247P)²+15.3321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20405
_refine_ls_number_parameters     1718
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2246
_refine_ls_wR_factor_gt          0.2087
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.045
_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
C43 C 0.2633(3) 0.9649(4) 0.0280(3) 0.0632(18) Uani 1 1 d . . . . .
H43 H 0.258843 0.952742 -0.012414 0.076 Uiso 1 1 calc R U . . .
C44 C 0.2995(3) 0.9364(3) 0.0661(3) 0.0601(17) Uani 1 1 d . . . . .
C45 C 0.2763(3) 0.9967(3) 0.1438(3) 0.0566(16) Uani 1 1 d . . . . .
C46 C 0.2402(4) 1.0261(3) 0.1057(3) 0.0577(17) Uani 1 1 d . . . . .
H46 H 0.219460 1.057993 0.120257 0.069 Uiso 1 1 calc R U . . .
C47 C 0.1940(4) 1.0397(4) 0.0092(3) 0.0666(18) Uani 1 1 d . . . . .
H47A H 0.224486 1.055648 -0.020813 0.100 Uiso 1 1 calc R U . . .
H47B H 0.188282 1.079455 0.030877 0.100 Uiso 1 1 calc R U . . .
H47C H 0.142403 1.003757 -0.008816 0.100 Uiso 1 1 calc R U . . .
C48 C 0.3352(3) 0.8901(4) 0.0484(3) 0.0680(19) Uani 1 1 d . . . . .
C49 C 0.3349(3) 0.8538(4) -0.0055(3) 0.071(2) Uani 1 1 d . . . . .
C50 C 0.3844(3) 0.8179(4) 0.0064(3) 0.071(2) Uani 1 1 d . . . . .
C51 C 0.4144(3) 0.8345(4) 0.0652(3) 0.0698(19) Uani 1 1 d . . . . .
C52 C 0.2889(4) 0.8475(4) -0.0620(3) 0.079(2) Uani 1 1 d . . . . .
H52A H 0.309576 0.827545 -0.092398 0.095 Uiso 1 1 calc R U . . .
H52B H 0.294356 0.894800 -0.068705 0.095 Uiso 1 1 calc R U . . .
C53 C 0.2019(4) 0.8006(5) -0.0665(4) 0.100(3) Uani 1 1 d . . . . .
H53A H 0.174068 0.794716 -0.105727 0.150 Uiso 1 1 calc R U . . .
H53B H 0.179814 0.822664 -0.039032 0.150 Uiso 1 1 calc R U . . .
H53C H 0.196378 0.754646 -0.057472 0.150 Uiso 1 1 calc R U . . .
C54 C 0.3997(4) 0.7687(4) -0.0373(3) 0.078(2) Uani 1 1 d . . . . .
H54A H 0.450833 0.767755 -0.023187 0.094 Uiso 1 1 calc R U . . .
H54B H 0.402447 0.786731 -0.074055 0.094 Uiso 1 1 calc R U . . .
C55 C 0.3375(5) 0.6946(4) -0.0482(4) 0.116(3) Uani 1 1 d . . . . .
H55A H 0.348631 0.665476 -0.078089 0.175 Uiso 1 1 calc R U . . .
H55B H 0.286478 0.695312 -0.061174 0.175 Uiso 1 1 calc R U . . .
H55C H 0.336992 0.675204 -0.012541 0.175 Uiso 1 1 calc R U . . .
C56 C 0.4736(4) 0.8183(4) 0.0989(3) 0.075(2) Uani 1 1 d . . . . .
C57 C 0.4746(4) 0.7859(5) 0.1455(4) 0.096(3) Uani 1 1 d D . . . .
C58 C 0.5484(4) 0.7842(4) 0.1592(3) 0.087(2) Uani 1 1 d D . . . .
C59 C 0.5911(4) 0.8175(4) 0.1207(3) 0.079(2) Uani 1 1 d . . . . .
C62 C 0.5762(5) 0.7528(7) 0.2068(5) 0.135(4) Uani 1 1 d D . . . .
H62A H 0.547576 0.753919 0.238793 0.162 Uiso 1 1 calc R U . . .
H62B H 0.632351 0.781113 0.221934 0.162 Uiso 1 1 calc R U . . .
C63 C 0.5630(9) 0.6750(10) 0.1841(7) 0.251(11) Uani 1 1 d D . . . .
H63A H 0.594505 0.674306 0.154498 0.377 Uiso 1 1 calc R U . . .
H63B H 0.507809 0.647535 0.167550 0.377 Uiso 1 1 calc R U . . .
H63C H 0.578503 0.654648 0.216229 0.377 Uiso 1 1 calc R U . . .
C64 C 0.6689(4) 0.8313(4) 0.1092(4) 0.080(2) Uani 1 1 d . . . . .
C65 C 0.7907(4) 0.8257(5) 0.1337(3) 0.085(2) Uani 1 1 d . . . . .
H65A H 0.820207 0.876794 0.136470 0.102 Uiso 1 1 calc R U . . .
H65B H 0.786549 0.802412 0.094088 0.102 Uiso 1 1 calc R U . . .
C66 C 0.8327(4) 0.7984(5) 0.1765(4) 0.101(3) Uani 1 1 d . . . . .
H66A H 0.882864 0.803524 0.166060 0.151 Uiso 1 1 calc R U . . .
H66B H 0.801023 0.748682 0.175958 0.151 Uiso 1 1 calc R U . . .
H66C H 0.841463 0.825022 0.215201 0.151 Uiso 1 1 calc R U . . .
C67 C 0.2804(4) 1.0124(3) 0.2061(3) 0.0568(16) Uani 1 1 d . . . . .
C68 C 0.3103(4) 0.9887(4) 0.2508(3) 0.071(2) Uani 1 1 d D . . . .
C69 C 0.2950(4) 1.0174(4) 0.3019(3) 0.0695(19) Uani 1 1 d D . . . .
C70 C 0.2545(4) 1.0572(3) 0.2869(3) 0.0569(16) Uani 1 1 d . . . . .
C73 C 0.3210(5) 1.0100(5) 0.3633(3) 0.090(3) Uani 1 1 d D . . . .
H73A H 0.277534 1.002160 0.384616 0.108 Uiso 1 1 calc R U . . .
H73B H 0.333986 0.968405 0.362200 0.108 Uiso 1 1 calc R U . . .
C74 C 0.3908(7) 1.0738(6) 0.3948(4) 0.134(4) Uani 1 1 d D . . . .
H74A H 0.432693 1.083877 0.372352 0.200 Uiso 1 1 calc R U . . .
H74B H 0.408752 1.065157 0.432639 0.200 Uiso 1 1 calc R U . . .
H74C H 0.376461 1.114035 0.400009 0.200 Uiso 1 1 calc R U . . .
C75 C 0.2217(4) 1.0953(3) 0.3240(3) 0.0579(17) Uani 1 1 d . . . . .
C76 C 0.2373(4) 1.1661(3) 0.3380(3) 0.0589(17) Uani 1 1 d D . . . .
C77 C 0.1928(4) 1.1730(3) 0.3804(3) 0.0603(17) Uani 1 1 d D . . . .
C78 C 0.1502(4) 1.1047(3) 0.3896(2) 0.0555(16) Uani 1 1 d . . . . .
C79 C 0.2949(4) 1.2248(4) 0.3154(3) 0.0703(19) Uani 1 1 d D . . . .
H79A H 0.299311 1.206556 0.276262 0.084 Uiso 1 1 calc R U . . .
H79B H 0.274413 1.261456 0.311718 0.084 Uiso 1 1 calc R U . . .
C80 C 0.3744(5) 1.2579(6) 0.3523(4) 0.126(4) Uani 1 1 d D . . . .
H80A H 0.408795 1.294908 0.334476 0.189 Uiso 1 1 calc R U . . .
H80B H 0.395506 1.222175 0.355923 0.189 Uiso 1 1 calc R U . . .
H80C H 0.371111 1.278114 0.390610 0.189 Uiso 1 1 calc R U . . .
C81 C 0.1939(4) 1.2404(3) 0.4100(3) 0.074(2) Uani 1 1 d D . . . .
H81A H 0.140152 1.233645 0.413860 0.088 Uiso 1 1 calc R U . . .
H81B H 0.212697 1.276733 0.385766 0.088 Uiso 1 1 calc R U . . .
C82 C 0.2463(5) 1.2662(4) 0.4700(3) 0.099(3) Uani 1 1 d D . . . .
H82A H 0.299295 1.271688 0.466606 0.148 Uiso 1 1 calc R U . . .
H82B H 0.225751 1.231980 0.495079 0.148 Uiso 1 1 calc R U . . .
H82C H 0.247058 1.311481 0.486677 0.148 Uiso 1 1 calc R U . . .
C83 C 0.0987(4) 1.0766(4) 0.4288(2) 0.0561(16) Uani 1 1 d . . . . .
C84 C 0.0420(4) 1.0999(4) 0.5079(3) 0.0654(18) Uani 1 1 d . . . . .
H84A H 0.065852 1.073868 0.530412 0.078 Uiso 1 1 calc R U . . .
H84B H -0.012711 1.068348 0.491014 0.078 Uiso 1 1 calc R U . . .
C85 C 0.0455(5) 1.1635(4) 0.5457(3) 0.081(2) Uani 1 1 d . . . . .
H85A H 0.017164 1.186152 0.523850 0.121 Uiso 1 1 calc R U . . .
H85B H 0.099973 1.196454 0.558910 0.121 Uiso 1 1 calc R U . . .
H85C H 0.021596 1.149684 0.579146 0.121 Uiso 1 1 calc R U . . .
C86 C 0.0439(4) 0.9861(3) 0.6932(2) 0.0553(16) Uani 1 1 d . . . . .
H86 H 0.061421 1.034316 0.690297 0.066 Uiso 1 1 calc R U . . .
C87 C 0.0663(4) 0.9427(3) 0.6596(2) 0.0562(16) Uani 1 1 d . . . . .
C88 C -0.0067(4) 0.8473(3) 0.6986(2) 0.0552(16) Uani 1 1 d . . . . .
C89 C -0.0284(4) 0.8922(3) 0.7342(3) 0.0575(16) Uani 1 1 d . . . . .
H89 H -0.061113 0.874289 0.760997 0.069 Uiso 1 1 calc R U . . .
C90 C -0.0227(4) 1.0080(3) 0.7706(3) 0.0611(17) Uani 1 1 d . . . . .
H90A H 0.023544 1.037286 0.799690 0.092 Uiso 1 1 calc R U . . .
H90B H -0.064438 0.980425 0.789639 0.092 Uiso 1 1 calc R U . . .
H90C H -0.040125 1.037943 0.748708 0.092 Uiso 1 1 calc R U . . .
C91 C 0.1159(4) 0.9654(4) 0.6179(3) 0.0594(17) Uani 1 1 d . . . . .
C92 C 0.1597(4) 1.0308(4) 0.6058(3) 0.0728(19) Uani 1 1 d D . . . .
C93 C 0.1914(4) 1.0187(4) 0.5564(3) 0.075(2) Uani 1 1 d D . . . .
C94 C 0.1675(4) 0.9479(4) 0.5405(3) 0.072(2) Uani 1 1 d . . . . .
C95 C 0.1747(4) 1.1033(4) 0.6379(3) 0.083(2) Uani 1 1 d D . . . .
H95A H 0.198501 1.139094 0.614263 0.100 Uiso 1 1 calc R U . . .
H95B H 0.124684 1.104980 0.644312 0.100 Uiso 1 1 calc R U . . .
C96 C 0.2282(5) 1.1192(5) 0.6949(4) 0.113(3) Uani 1 1 d D . . . .
H96A H 0.273361 1.108876 0.689115 0.170 Uiso 1 1 calc R U . . .
H96B H 0.200283 1.090243 0.721178 0.170 Uiso 1 1 calc R U . . .
H96C H 0.245782 1.168898 0.711470 0.170 Uiso 1 1 calc R U . . .
C97 C 0.2438(4) 1.0734(4) 0.5258(3) 0.089(2) Uani 1 1 d D . . . .
H97A H 0.239117 1.052181 0.485387 0.107 Uiso 1 1 calc R U . . .
H97B H 0.226966 1.112671 0.525331 0.107 Uiso 1 1 calc R U . . .
C98 C 0.3279(5) 1.1011(7) 0.5563(4) 0.139(4) Uani 1 1 d D . . . .
H98A H 0.359734 1.140746 0.539582 0.208 Uiso 1 1 calc R U . . .
H98B H 0.346985 1.063859 0.551590 0.208 Uiso 1 1 calc R U . . .
H98C H 0.331451 1.116748 0.597447 0.208 Uiso 1 1 calc R U . . .
C99 C 0.1730(4) 0.9063(4) 0.4901(3) 0.073(2) Uani 1 1 d . . . . .
C100 C 0.1987(6) 0.8538(5) 0.4818(3) 0.102(3) Uani 1 1 d D . . . .
C101 C 0.1849(6) 0.8283(4) 0.4207(3) 0.096(3) Uani 1 1 d D . . . .
C102 C 0.1523(4) 0.8679(4) 0.3942(3) 0.0693(19) Uani 1 1 d . . . . .
C107 C 0.1258(4) 0.8699(4) 0.3349(3) 0.0641(18) Uani 1 1 d . . . . .
C108 C 0.1054(5) 0.8212(4) 0.2361(3) 0.079(2) Uani 1 1 d . . . . .
H10A H 0.109438 0.868301 0.230091 0.094 Uiso 1 1 calc R U . . .
H10B H 0.136952 0.806924 0.211295 0.094 Uiso 1 1 calc R U . . .
C109 C 0.0247(5) 0.7716(4) 0.2202(4) 0.093(2) Uani 1 1 d . . . . .
H10C H 0.006751 0.767207 0.178765 0.140 Uiso 1 1 calc R U . . .
H10D H -0.007306 0.788332 0.241982 0.140 Uiso 1 1 calc R U . . .
H10E H 0.020240 0.725786 0.228911 0.140 Uiso 1 1 calc R U . . .
C110 C -0.0301(4) 0.7739(3) 0.7046(2) 0.0526(15) Uani 1 1 d . . . . .
C111 C -0.0083(4) 0.7232(3) 0.6800(3) 0.0628(17) Uani 1 1 d D . . . .
C112 C -0.0375(4) 0.6651(3) 0.7074(3) 0.0621(17) Uani 1 1 d D . . . .
C113 C -0.0753(4) 0.6816(3) 0.7491(3) 0.0617(17) Uani 1 1 d . . . . .
C114 C 0.0395(4) 0.7285(4) 0.6325(3) 0.074(2) Uani 1 1 d D . . . .
H11A H 0.084978 0.774279 0.641625 0.089 Uiso 1 1 calc R U . . .
H11B H 0.059459 0.691216 0.631659 0.089 Uiso 1 1 calc R U . . .
C115 C -0.0061(5) 0.7219(5) 0.5730(3) 0.094(2) Uani 1 1 d D . . . .
H11C H 0.027660 0.725348 0.544406 0.141 Uiso 1 1 calc R U . . .
H11D H -0.024642 0.759588 0.573040 0.141 Uiso 1 1 calc R U . . .
H11E H -0.050810 0.676378 0.563293 0.141 Uiso 1 1 calc R U . . .
C116 C -0.0316(5) 0.5948(3) 0.6942(3) 0.077(2) Uani 1 1 d D . . . .
H11F H -0.038322 0.571560 0.728407 0.093 Uiso 1 1 calc R U . . .
H11G H 0.020865 0.602595 0.685985 0.093 Uiso 1 1 calc R U . . .
C117 C -0.0931(6) 0.5469(5) 0.6426(5) 0.140(4) Uani 1 1 d D . . . .
H11H H -0.086469 0.569689 0.608654 0.209 Uiso 1 1 calc R U . . .
H11I H -0.145114 0.537764 0.651140 0.209 Uiso 1 1 calc R U . . .
H11J H -0.087176 0.502464 0.634929 0.209 Uiso 1 1 calc R U . . .
C118 C -0.1115(4) 0.6430(3) 0.7931(3) 0.0588(16) Uani 1 1 d . . . . .
C119 C -0.1855(4) 0.6214(3) 0.8048(3) 0.0637(17) Uani 1 1 d D . . . .
C120 C -0.1880(4) 0.5850(3) 0.8521(3) 0.0637(18) Uani 1 1 d D . . . .
C121 C -0.1141(4) 0.5861(3) 0.8677(3) 0.0563(16) Uani 1 1 d . . . . .
C122 C -0.2520(4) 0.6321(4) 0.7713(3) 0.079(2) Uani 1 1 d D . . . .
H12A H -0.235769 0.682740 0.770129 0.095 Uiso 1 1 calc R U . . .
H12B H -0.296515 0.617660 0.791902 0.095 Uiso 1 1 calc R U . . .
C123 C -0.2789(6) 0.5917(6) 0.7102(5) 0.142(4) Uani 1 1 d D . . . .
H12C H -0.321645 0.601475 0.690795 0.213 Uiso 1 1 calc R U . . .
H12D H -0.297032 0.541386 0.710939 0.213 Uiso 1 1 calc R U . . .
H12E H -0.235446 0.606151 0.689272 0.213 Uiso 1 1 calc R U . . .
C124 C -0.2578(4) 0.5513(4) 0.8792(4) 0.082(2) Uani 1 1 d D . . . .
H12F H -0.240072 0.551205 0.920292 0.098 Uiso 1 1 calc R U . . .
H12G H -0.289678 0.579323 0.877794 0.098 Uiso 1 1 calc R U . . .
C125 C -0.3073(6) 0.4773(5) 0.8493(6) 0.154(5) Uani 1 1 d D . . . .
H12H H -0.323508 0.476895 0.808345 0.231 Uiso 1 1 calc R U . . .
H12I H -0.353574 0.458157 0.866897 0.231 Uiso 1 1 calc R U . . .
H12J H -0.277226 0.448455 0.853192 0.231 Uiso 1 1 calc R U . . .
C126 C -0.0798(4) 0.5577(3) 0.9108(3) 0.0535(16) Uani 1 1 d . . . . .
C127 C -0.1000(4) 0.4898(3) 0.9863(3) 0.0527(15) Uani 1 1 d . . . . .
H12K H -0.059014 0.525920 1.016631 0.063 Uiso 1 1 calc R U . . .
H12L H -0.077533 0.459270 0.967594 0.063 Uiso 1 1 calc R U . . .
C128 C -0.1677(4) 0.4474(3) 1.0117(3) 0.0622(17) Uani 1 1 d . . . . .
H12M H -0.208619 0.413087 0.980945 0.093 Uiso 1 1 calc R U . . .
H12N H -0.188190 0.478483 1.031170 0.093 Uiso 1 1 calc R U . . .
H12O H -0.150721 0.422725 1.039644 0.093 Uiso 1 1 calc R U . . .
N7 N 0.2349(3) 1.0094(3) 0.0491(2) 0.0592(14) Uani 1 1 d . . . . .
N8 N 0.3071(3) 0.9538(3) 0.1240(2) 0.0594(14) Uani 1 1 d . . . . .
N9 N 0.3822(3) 0.8768(3) 0.0895(3) 0.0692(15) Uani 1 1 d . . . . .
H9 H 0.390691 0.893037 0.126674 0.083 Uiso 1 1 calc R U . . .
N10 N 0.5440(3) 0.8367(3) 0.0836(3) 0.0693(15) Uani 1 1 d . . . . .
H10 H 0.557717 0.857873 0.054266 0.083 Uiso 1 1 calc R U . . .
N11 N 0.2467(3) 1.0542(3) 0.2289(2) 0.0542(13) Uani 1 1 d . . . . .
H11 H 0.223509 1.075945 0.208923 0.065 Uiso 1 1 calc R U . . .
N12 N 0.1691(3) 1.0595(3) 0.35530(19) 0.0549(13) Uani 1 1 d . . . . .
H12 H 0.149955 1.013795 0.353612 0.066 Uiso 1 1 calc R U . . .
N13 N -0.0033(3) 0.9597(3) 0.7305(2) 0.0550(13) Uani 1 1 d . . . . .
N14 N 0.0385(3) 0.8729(3) 0.66089(19) 0.0547(13) Uani 1 1 d . . . . .
H14 H 0.050311 0.844899 0.637015 0.066 Uiso 1 1 calc R U . . .
N15 N 0.1215(3) 0.9158(3) 0.5786(2) 0.0670(15) Uani 1 1 d . . . . .
H15 H 0.099210 0.870255 0.577585 0.080 Uiso 1 1 calc R U . . .
N16 N 0.1453(3) 0.9143(3) 0.4361(2) 0.0674(15) Uani 1 1 d . . . . .
H16 H 0.125634 0.945199 0.429387 0.081 Uiso 1 1 calc R U . . .
N17 N -0.0713(3) 0.7476(2) 0.7463(2) 0.0576(13) Uani 1 1 d . . . . .
H17 H -0.091986 0.769945 0.768045 0.069 Uiso 1 1 calc R U . . .
N18 N -0.0687(3) 0.6213(2) 0.8311(2) 0.0527(13) Uani 1 1 d . . . . .
H18 H -0.019436 0.628725 0.831912 0.063 Uiso 1 1 calc R U . . .
O5 O 0.6919(2) 0.8591(3) 0.0687(2) 0.0862(15) Uani 1 1 d . . . . .
O6 O 0.7141(2) 0.8120(3) 0.1459(2) 0.0809(14) Uani 1 1 d . . . . .
O7 O 0.0706(3) 1.0138(3) 0.43165(17) 0.0650(12) Uani 1 1 d . . . . .
O8 O 0.0856(3) 1.1251(2) 0.46229(17) 0.0643(12) Uani 1 1 d . . . . .
O9 O 0.0959(3) 0.9100(2) 0.32237(17) 0.0685(12) Uani 1 1 d . . . . .
O10 O 0.1358(3) 0.8239(2) 0.29699(19) 0.0756(13) Uani 1 1 d . . . . .
O11 O -0.0120(2) 0.56377(19) 0.91725(18) 0.0563(10) Uani 1 1 d . . . . .
O12 O -0.1305(2) 0.52301(19) 0.94334(18) 0.0564(11) Uani 1 1 d . . . . .
C60 C 0.4090(8) 0.7777(13) 0.1810(7) 0.089(7) Uani 0.45(3) 1 d D U P A 1
H60A H 0.427842 0.777793 0.221933 0.107 Uiso 0.45(3) 1 calc R U P A 1
H60B H 0.392211 0.816801 0.179249 0.107 Uiso 0.45(3) 1 calc R U P A 1
C61 C 0.3421(12) 0.7086(11) 0.1547(12) 0.088(7) Uani 0.45(3) 1 d D U P A 1
H61A H 0.308680 0.692662 0.183044 0.132 Uiso 0.45(3) 1 calc R U P A 1
H61B H 0.362573 0.673608 0.143274 0.132 Uiso 0.45(3) 1 calc R U P A 1
H61C H 0.311678 0.714633 0.120682 0.132 Uiso 0.45(3) 1 calc R U P A 1
C71 C 0.3371(11) 0.9285(9) 0.2385(13) 0.049(7) Uani 0.42(2) 1 d D . P B 1
H71A H 0.328122 0.899102 0.268939 0.059 Uiso 0.42(2) 1 calc R U P B 1
H71B H 0.309363 0.898452 0.200643 0.059 Uiso 0.42(2) 1 calc R U P B 1
C72 C 0.4236(9) 0.9665(8) 0.2387(7) 0.059(6) Uani 0.42(2) 1 d D . P B 1
H72A H 0.430909 0.994953 0.208182 0.088 Uiso 0.42(2) 1 calc R U P B 1
H72B H 0.446307 0.932038 0.231882 0.088 Uiso 0.42(2) 1 calc R U P B 1
H72C H 0.449407 0.996890 0.276188 0.088 Uiso 0.42(2) 1 calc R U P B 1
C103 C 0.2582(10) 0.8455(9) 0.5301(7) 0.065(6) Uani 0.41(2) 1 d D U P C 1
H10F H 0.303414 0.843149 0.514431 0.078 Uiso 0.41(2) 1 calc R U P C 1
H10G H 0.277189 0.885404 0.562593 0.078 Uiso 0.41(2) 1 calc R U P C 1
C104 C 0.2121(13) 0.7761(11) 0.5501(10) 0.112(9) Uani 0.41(2) 1 d D U P C 1
H10H H 0.213252 0.736670 0.524307 0.169 Uiso 0.41(2) 1 calc R U P C 1
H10I H 0.158036 0.770339 0.549045 0.169 Uiso 0.41(2) 1 calc R U P C 1
H10J H 0.235930 0.777221 0.589539 0.169 Uiso 0.41(2) 1 calc R U P C 1
C105 C 0.2141(10) 0.7761(7) 0.3926(7) 0.115(7) Uani 0.72(2) 1 d D U P D 1
H10K H 0.257745 0.773382 0.418598 0.138 Uiso 0.72(2) 1 calc R U P D 1
H10L H 0.230424 0.787848 0.355682 0.138 Uiso 0.72(2) 1 calc R U P D 1
C106 C 0.1375(11) 0.7061(9) 0.3828(7) 0.155(7) Uani 0.72(2) 1 d D U P D 1
H10M H 0.098509 0.707652 0.352185 0.232 Uiso 0.72(2) 1 calc R U P D 1
H10N H 0.116781 0.701576 0.418593 0.232 Uiso 0.72(2) 1 calc R U P D 1
H10O H 0.149954 0.665734 0.371458 0.232 Uiso 0.72(2) 1 calc R U P D 1
C1A C 0.3021(14) 0.8612(15) 0.5562(13) 0.236(15) Uani 0.59(2) 1 d D U P C 2
H1AA H 0.318022 0.842497 0.589350 0.354 Uiso 0.59(2) 1 calc R U P C 2
H1AB H 0.307199 0.909030 0.569187 0.354 Uiso 0.59(2) 1 calc R U P C 2
H1AC H 0.335414 0.861633 0.527731 0.354 Uiso 0.59(2) 1 calc R U P C 2
C1B C 0.271(2) 0.792(3) 0.379(3) 0.26(4) Uani 0.28(2) 1 d D U P D 2
H1BA H 0.282348 0.758271 0.354025 0.385 Uiso 0.28(2) 1 d R U P D 2
H1BB H 0.307998 0.808041 0.415775 0.385 Uiso 0.28(2) 1 d R U P D 2
H1BC H 0.276748 0.832901 0.360085 0.385 Uiso 0.28(2) 1 d R U P D 2
C60A C 0.4050(7) 0.7383(10) 0.1724(6) 0.076(6) Uani 0.55(3) 1 d D U P A 2
H60C H 0.423039 0.709928 0.196486 0.091 Uiso 0.55(3) 1 calc R U P A 2
H60D H 0.388165 0.768525 0.197653 0.091 Uiso 0.55(3) 1 calc R U P A 2
C61A C 0.3365(8) 0.6900(10) 0.1264(10) 0.089(6) Uani 0.55(3) 1 d D U P A 2
H61D H 0.351491 0.656695 0.103911 0.133 Uiso 0.55(3) 1 calc R U P A 2
H61E H 0.320773 0.717741 0.100903 0.133 Uiso 0.55(3) 1 calc R U P A 2
H61F H 0.292952 0.664309 0.144700 0.133 Uiso 0.55(3) 1 calc R U P A 2
C71A C 0.3686(11) 0.9536(10) 0.2540(10) 0.066(7) Uani 0.58(2) 1 d D . P B 2
H71C H 0.401363 0.966233 0.224269 0.080 Uiso 0.58(2) 1 calc R U P B 2
H71D H 0.402994 0.969287 0.292395 0.080 Uiso 0.58(2) 1 calc R U P B 2
C72A C 0.3222(9) 0.8760(10) 0.2439(6) 0.097(6) Uani 0.58(2) 1 d D . P B 2
H72D H 0.290613 0.860736 0.204981 0.145 Uiso 0.58(2) 1 calc R U P B 2
H72E H 0.287939 0.864441 0.272343 0.145 Uiso 0.58(2) 1 calc R U P B 2
H72F H 0.357582 0.852117 0.247837 0.145 Uiso 0.58(2) 1 calc R U P B 2
C132 C 0.2170(9) 0.8147(8) 0.5288(6) 0.089(5) Uani 0.59(2) 1 d D U P C 2
H13A H 0.182520 0.810566 0.557544 0.107 Uiso 0.59(2) 1 calc R U P C 2
H13B H 0.211173 0.767186 0.511902 0.107 Uiso 0.59(2) 1 calc R U P C 2
C133 C 0.1833(16) 0.7565(11) 0.3910(11) 0.047(9) Uani 0.28(2) 1 d D U P D 2
H13C H 0.143668 0.735004 0.355238 0.057 Uiso 0.28(2) 1 calc R U P D 2
H13D H 0.177437 0.722226 0.417512 0.057 Uiso 0.28(2) 1 calc R U P D 2
C1 C 0.9998(3) 0.7242(3) -0.0106(2) 0.0466(14) Uani 1 1 d . . . . .
H1 H 1.052830 0.730695 -0.007169 0.056 Uiso 1 1 calc R U . . .
C2 C 0.9536(3) 0.6863(3) 0.0254(2) 0.0401(13) Uani 1 1 d . . . . .
C3 C 0.8484(3) 0.7057(3) -0.0183(3) 0.0483(15) Uani 1 1 d . . . . .
C4 C 0.8956(3) 0.7440(3) -0.0545(2) 0.0469(14) Uani 1 1 d . . . . .
H4 H 0.874855 0.764704 -0.082129 0.056 Uiso 1 1 calc R U . . .
C5 C 0.9819(3) 0.6554(3) 0.0697(2) 0.0421(13) Uani 1 1 d . . . . .
C6 C 1.0534(3) 0.6533(3) 0.0895(2) 0.0466(14) Uani 1 1 d . . . . .
C7 C 1.0413(3) 0.6101(3) 0.1320(2) 0.0497(15) Uani 1 1 d . . . . .
C8 C 0.9634(3) 0.5862(3) 0.1364(2) 0.0479(14) Uani 1 1 d . . . . .
C9 C 1.1300(3) 0.6875(3) 0.0689(3) 0.0526(15) Uani 1 1 d . . . . .
H9A H 1.164281 0.663666 0.080385 0.063 Uiso 1 1 calc R U . . .
H9B H 1.119544 0.680848 0.026266 0.063 Uiso 1 1 calc R U . . .
C10 C 1.1721(4) 0.7651(3) 0.0929(3) 0.0692(18) Uani 1 1 d . . . . .
H10P H 1.139444 0.789479 0.080403 0.104 Uiso 1 1 calc R U . . .
H10Q H 1.221276 0.783962 0.078751 0.104 Uiso 1 1 calc R U . . .
H10R H 1.182990 0.772218 0.135161 0.104 Uiso 1 1 calc R U . . .
C11 C 1.1038(4) 0.5958(3) 0.1692(3) 0.0584(16) Uani 1 1 d . . . . .
H11K H 1.078694 0.551133 0.183153 0.070 Uiso 1 1 calc R U . . .
H11L H 1.140635 0.589888 0.145012 0.070 Uiso 1 1 calc R U . . .
C12 C 1.1485(5) 0.6524(5) 0.2198(3) 0.105(3) Uani 1 1 d . . . . .
H12P H 1.168611 0.697711 0.206836 0.158 Uiso 1 1 calc R U . . .
H12Q H 1.192120 0.643376 0.238624 0.158 Uiso 1 1 calc R U . . .
H12R H 1.114186 0.653361 0.247249 0.158 Uiso 1 1 calc R U . . .
C13 C 0.9179(3) 0.5346(3) 0.1681(2) 0.0524(15) Uani 1 1 d . . . . .
C14 C 0.8637(4) 0.5353(3) 0.2022(3) 0.0643(18) Uani 1 1 d D . . . .
C15 C 0.8346(4) 0.4700(4) 0.2204(3) 0.0627(17) Uani 1 1 d D . . . .
C16 C 0.8718(3) 0.4306(3) 0.1969(3) 0.0559(16) Uani 1 1 d . . . . .
C17 C 0.8424(5) 0.5968(4) 0.2184(3) 0.083(2) Uani 1 1 d D . . . .
H17A H 0.858181 0.629724 0.190991 0.099 Uiso 1 1 calc R U . . .
H17B H 0.785195 0.579612 0.215194 0.099 Uiso 1 1 calc R U . . .
C18 C 0.8815(11) 0.6354(8) 0.2792(6) 0.222(8) Uani 1 1 d D . . . .
H18A H 0.883847 0.683221 0.283171 0.333 Uiso 1 1 calc R U . . .
H18B H 0.934504 0.637238 0.286971 0.333 Uiso 1 1 calc R U . . .
H18C H 0.851630 0.610720 0.306704 0.333 Uiso 1 1 calc R U . . .
C19 C 0.7718(4) 0.4465(4) 0.2567(3) 0.084(2) Uani 1 1 d D . . . .
H19A H 0.769574 0.488080 0.279274 0.101 Uiso 1 1 calc R U . . .
H19B H 0.784907 0.418672 0.284183 0.101 Uiso 1 1 calc R U . . .
C20 C 0.6924(5) 0.4020(5) 0.2184(5) 0.132(4) Uani 1 1 d D . . . .
H20A H 0.685534 0.424238 0.185184 0.199 Uiso 1 1 calc R U . . .
H20B H 0.651143 0.398257 0.240670 0.199 Uiso 1 1 calc R U . . .
H20C H 0.689688 0.355062 0.204953 0.199 Uiso 1 1 calc R U . . .
C21 C 0.8692(4) 0.3609(3) 0.1994(3) 0.0606(17) Uani 1 1 d . . . . .
C22 C 0.8111(5) 0.2556(4) 0.2365(3) 0.085(2) Uani 1 1 d . . . . .
H22A H 0.863322 0.255613 0.247884 0.103 Uiso 1 1 calc R U . . .
H22B H 0.785184 0.222859 0.199475 0.103 Uiso 1 1 calc R U . . .
C23 C 0.7627(5) 0.2342(4) 0.2828(4) 0.102(3) Uani 1 1 d . . . . .
H23A H 0.711264 0.234339 0.270771 0.154 Uiso 1 1 calc R U . . .
H23B H 0.788915 0.267481 0.318970 0.154 Uiso 1 1 calc R U . . .
H23C H 0.756756 0.187044 0.288729 0.154 Uiso 1 1 calc R U . . .
C24 C 0.7713(3) 0.7017(3) -0.0204(3) 0.0572(17) Uani 1 1 d . . . . .
C25 C 0.7157(4) 0.6749(4) 0.0132(3) 0.076(2) Uani 1 1 d D . . . .
C26 C 0.6524(4) 0.6937(4) -0.0043(4) 0.081(2) Uani 1 1 d D . . . .
C27 C 0.6727(4) 0.7318(4) -0.0479(3) 0.079(2) Uani 1 1 d . . . . .
C28 C 0.7201(5) 0.6334(4) 0.0607(4) 0.097(3) Uani 1 1 d D . . . .
H28A H 0.773293 0.654690 0.084186 0.116 Uiso 1 1 calc R U . . .
H28B H 0.683274 0.635759 0.086190 0.116 Uiso 1 1 calc R U . . .
C29 C 0.7013(6) 0.5601(4) 0.0375(6) 0.148(5) Uani 1 1 d D . . . .
H29A H 0.737138 0.557630 0.011817 0.221 Uiso 1 1 calc R U . . .
H29B H 0.647649 0.538225 0.015897 0.221 Uiso 1 1 calc R U . . .
H29C H 0.706359 0.535212 0.069355 0.221 Uiso 1 1 calc R U . . .
C30 C 0.5771(4) 0.6742(4) 0.0179(4) 0.101(3) Uani 1 1 d D . . . .
H30A H 0.586448 0.670432 0.059161 0.122 Uiso 1 1 calc R U . . .
H30B H 0.557531 0.711402 0.014716 0.122 Uiso 1 1 calc R U . . .
C31 C 0.5176(6) 0.6064(5) -0.0152(7) 0.189(7) Uani 1 1 d D . . . .
H31A H 0.489582 0.614938 -0.049226 0.284 Uiso 1 1 calc R U . . .
H31B H 0.480712 0.583636 0.009198 0.284 Uiso 1 1 calc R U . . .
H31C H 0.543231 0.575931 -0.027549 0.284 Uiso 1 1 calc R U . . .
C32 C 0.6292(4) 0.7705(5) -0.0776(4) 0.086(2) Uani 1 1 d . . . . .
C33 C 0.6036(6) 0.7663(7) -0.1350(4) 0.128(4) Uani 1 1 d . . . . .
C34 C 0.5686(5) 0.8126(7) -0.1391(5) 0.124(4) Uani 1 1 d D . . . .
C35 C 0.5782(4) 0.8476(5) -0.0853(4) 0.083(2) Uani 1 1 d . . . . .
C36 C 0.6098(7) 0.7190(7) -0.1852(5) 0.135(4) Uani 1 1 d . . . . .
H36A H 0.600512 0.736081 -0.221445 0.162 Uiso 1 1 calc R U . . .
H36B H 0.662913 0.719655 -0.179996 0.162 Uiso 1 1 calc R U . . .
C37 C 0.5543(6) 0.6496(8) -0.1887(7) 0.187(7) Uani 1 1 d . . . . .
H37A H 0.549686 0.621706 -0.226066 0.281 Uiso 1 1 calc R U . . .
H37B H 0.503634 0.650399 -0.184896 0.281 Uiso 1 1 calc R U . . .
H37C H 0.571112 0.628587 -0.157609 0.281 Uiso 1 1 calc R U . . .
C40 C 0.5561(4) 0.8995(5) -0.0594(5) 0.087(3) Uani 1 1 d . . . . .
C41 C 0.4817(4) 0.9672(4) -0.0781(4) 0.099(3) Uani 1 1 d . . . . .
H41A H 0.522460 1.012088 -0.056461 0.119 Uiso 1 1 calc R U . . .
H41B H 0.446674 0.944938 -0.051746 0.119 Uiso 1 1 calc R U . . .
C42 C 0.4369(5) 0.9800(4) -0.1279(5) 0.120(4) Uani 1 1 d . . . . .
H42A H 0.472004 1.002409 -0.153542 0.181 Uiso 1 1 calc R U . . .
H42B H 0.412335 1.010858 -0.114182 0.181 Uiso 1 1 calc R U . . .
H42C H 0.396543 0.935325 -0.148977 0.181 Uiso 1 1 calc R U . . .
C129 C 1.0181(3) 0.7943(3) -0.0874(2) 0.0512(15) Uani 1 1 d . . . . .
H12S H 1.062833 0.833530 -0.063162 0.077 Uiso 1 1 calc R U . . .
H12T H 0.987357 0.812574 -0.112045 0.077 Uiso 1 1 calc R U . . .
H12U H 1.036590 0.765224 -0.111614 0.077 Uiso 1 1 calc R U . . .
N1 N 0.9688(2) 0.7513(2) -0.05018(18) 0.0420(11) Uani 1 1 d . . . . .
N2 N 0.8781(2) 0.6756(2) 0.01987(19) 0.0429(11) Uani 1 1 d . . . . .
H2 H 0.848311 0.649120 0.041110 0.051 Uiso 1 1 calc R U . . .
N3 N 0.9290(3) 0.6151(2) 0.09922(19) 0.0446(11) Uani 1 1 d . . . . .
H3 H 0.879686 0.608819 0.094788 0.054 Uiso 1 1 calc R U . . .
N4 N 0.9228(3) 0.4713(2) 0.1657(2) 0.0520(12) Uani 1 1 d . . . . .
H4A H 0.953844 0.458363 0.147087 0.062 Uiso 1 1 calc R U . . .
N5 N 0.7422(3) 0.7366(3) -0.0573(2) 0.0586(14) Uani 1 1 d . . . . .
H5 H 0.766374 0.758738 -0.083129 0.070 Uiso 1 1 calc R U . . .
N6 N 0.6177(3) 0.8201(3) -0.0476(3) 0.0723(17) Uani 1 1 d . . . . .
H6 H 0.632172 0.834049 -0.010035 0.087 Uiso 1 1 calc R U . . .
O1 O 0.9072(3) 0.3354(2) 0.17485(19) 0.0637(11) Uani 1 1 d . . . . .
O2 O 0.8176(3) 0.3269(2) 0.2308(2) 0.0762(13) Uani 1 1 d . . . . .
O3 O 0.5676(3) 0.9220(3) -0.0073(3) 0.0864(16) Uani 1 1 d . . . . .
O4 O 0.5164(3) 0.9223(3) -0.0989(2) 0.0946(17) Uani 1 1 d . . . . .
C38 C 0.5416(6) 0.8414(6) -0.1926(5) 0.070(4) Uani 0.670(18) 1 d D U P E 1
H38A H 0.551579 0.891521 -0.181968 0.084 Uiso 0.670(18) 1 calc R U P E 1
H38B H 0.568694 0.835881 -0.224640 0.084 Uiso 0.670(18) 1 calc R U P E 1
C39 C 0.4565(7) 0.7971(7) -0.2087(6) 0.099(5) Uani 0.670(18) 1 d D U P E 1
H39A H 0.434608 0.810019 -0.243114 0.149 Uiso 0.670(18) 1 calc R U P E 1
H39B H 0.430787 0.804515 -0.176780 0.149 Uiso 0.670(18) 1 calc R U P E 1
H39C H 0.448023 0.747592 -0.216933 0.149 Uiso 0.670(18) 1 calc R U P E 1
C38A C 0.5001(14) 0.7851(13) -0.1972(9) 0.091(9) Uani 0.330(18) 1 d D U P E 2
H38C H 0.487719 0.735643 -0.213598 0.110 Uiso 0.330(18) 1 calc R U P E 2
H38D H 0.452016 0.788939 -0.188290 0.110 Uiso 0.330(18) 1 calc R U P E 2
C39A C 0.5339(14) 0.8321(13) -0.2374(10) 0.086(9) Uani 0.330(18) 1 d D U P E 2
H39D H 0.493321 0.825149 -0.270444 0.129 Uiso 0.330(18) 1 calc R U P E 2
H39E H 0.575615 0.821362 -0.251053 0.129 Uiso 0.330(18) 1 calc R U P E 2
H39F H 0.555267 0.880903 -0.217590 0.129 Uiso 0.330(18) 1 calc R U P E 2
C131 C 0.2289(5) 0.9526(5) 0.7962(3) 0.081(2) Uani 1 1 d . . . . .
F4 F 0.2841(3) 1.0178(3) 0.8118(3) 0.1207(18) Uani 1 1 d . . . . .
F5 F 0.2020(3) 0.9410(3) 0.73926(19) 0.1079(15) Uani 1 1 d . . . . .
F6 F 0.2612(3) 0.9073(2) 0.80396(18) 0.0936(13) Uani 1 1 d . . . . .
O16 O 0.0968(3) 0.8679(2) 0.8145(2) 0.0764(13) Uani 1 1 d . . . . .
O17 O 0.1901(3) 0.9476(3) 0.8955(2) 0.1110(19) Uani 1 1 d . . . . .
O18 O 0.1251(4) 0.9929(3) 0.8230(3) 0.1115(19) Uani 1 1 d . . . . .
H18D H 0.159470 1.023048 0.809540 0.167 Uiso 1 1 calc R U . . .
S2 S 0.15161(12) 0.93729(12) 0.83658(8) 0.0855(6) Uani 1 1 d . . . . .
C130 C 0.9881(4) 0.9301(3) 0.0599(3) 0.0569(16) Uani 1 1 d . . . . .
F1 F 1.0316(2) 0.99435(18) 0.05445(16) 0.0752(10) Uani 1 1 d . . . . .
F2 F 0.9370(2) 0.9332(2) 0.09203(17) 0.0792(11) Uani 1 1 d . . . . .
F3 F 0.9465(2) 0.89481(19) 0.00685(17) 0.0752(10) Uani 1 1 d . . . . .
O13 O 1.0911(2) 0.8818(2) 0.04515(18) 0.0638(11) Uani 1 1 d . . . . .
O14 O 0.9892(3) 0.8195(2) 0.09520(19) 0.0689(12) Uani 1 1 d . . . . .
O15 O 1.0897(3) 0.9314(2) 0.14163(18) 0.0634(11) Uani 1 1 d . . . . .
S1 S 1.04651(9) 0.88593(8) 0.08924(7) 0.0550(4) Uani 1 1 d . . . . .
I1 I 0.16428(3) 1.16213(2) 0.16123(2) 0.06822(19) Uani 1 1 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
C43 N7 1.326(8) . ?
C43 C44 1.385(9) . ?
C43 H43 0.9500 . ?
C44 N8 1.357(8) . ?
C44 C48 1.436(9) . ?
C45 N8 1.322(8) . ?
C45 C46 1.397(9) . ?
C45 C67 1.464(9) . ?
C46 N7 1.331(8) . ?
C46 H46 0.9500 . ?
C47 N7 1.492(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N9 1.361(8) . ?
C48 C49 1.411(9) . ?
C49 C50 1.430(10) . ?
C49 C52 1.464(10) . ?
C50 C51 1.389(10) . ?
C50 C54 1.514(9) . ?
C51 N9 1.371(8) . ?
C51 C56 1.460(10) . ?
C52 C53 1.542(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.514(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N10 1.347(8) . ?
C56 C57 1.364(11) . ?
C57 C58 1.408(11) . ?
C57 C60 1.553(12) . ?
C57 C60A 1.576(14) . ?
C58 C59 1.367(9) . ?
C58 C62 1.506(11) . ?
C59 N10 1.375(9) . ?
C59 C64 1.456(9) . ?
C62 C63 1.572(15) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 O5 1.220(8) . ?
C64 O6 1.345(8) . ?
C65 O6 1.438(8) . ?
C65 C66 1.504(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.368(9) . ?
C67 N11 1.369(7) . ?
C68 C69 1.406(9) . ?
C68 C71A 1.542(14) . ?
C68 C71 1.544(13) . ?
C69 C70 1.378(8) . ?
C69 C73 1.523(9) . ?
C70 N11 1.357(7) . ?
C70 C75 1.469(8) . ?
C73 C74 1.505(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 N12 1.359(7) . ?
C75 C76 1.390(9) . ?
C76 C77 1.420(8) . ?
C76 C79 1.503(8) . ?
C77 C78 1.408(9) . ?
C77 C81 1.496(8) . ?
C78 N12 1.359(7) . ?
C78 C83 1.438(8) . ?
C79 C80 1.498(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.537(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 O7 1.232(7) . ?
C83 O8 1.338(7) . ?
C84 O8 1.467(7) . ?
C84 C85 1.496(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 N13 1.349(7) . ?
C86 C87 1.363(8) . ?
C86 H86 0.9500 . ?
C87 N14 1.356(7) . ?
C87 C91 1.443(8) . ?
C88 N14 1.332(7) . ?
C88 C89 1.405(8) . ?
C88 C110 1.459(8) . ?
C89 N13 1.325(7) . ?
C89 H89 0.9500 . ?
C90 N13 1.492(7) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 N15 1.362(8) . ?
C91 C92 1.389(9) . ?
C92 C93 1.424(9) . ?
C92 C95 1.525(9) . ?
C93 C94 1.366(10) . ?
C93 C97 1.525(9) . ?
C94 N15 1.383(8) . ?
C94 C99 1.440(10) . ?
C95 C96 1.502(10) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.515(10) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.368(9) . ?
C99 N16 1.375(8) . ?
C100 C101 1.442(10) . ?
C100 C132 1.539(14) . ?
C100 C103 1.575(12) . ?
C101 C102 1.370(9) . ?
C101 C105 1.530(11) . ?
C101 C133 1.577(17) . ?
C102 N16 1.367(8) . ?
C102 C107 1.444(9) . ?
C107 O9 1.221(7) . ?
C107 O10 1.328(8) . ?
C108 C109 1.448(11) . ?
C108 O10 1.471(8) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C109 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C110 N17 1.372(7) . ?
C110 C111 1.378(8) . ?
C111 C112 1.401(8) . ?
C111 C114 1.521(8) . ?
C112 C113 1.380(8) . ?
C112 C116 1.523(8) . ?
C113 N17 1.368(7) . ?
C113 C118 1.470(9) . ?
C114 C115 1.520(9) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C115 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C116 C117 1.525(10) . ?
C116 H11F 0.9900 . ?
C116 H11G 0.9900 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
C118 N18 1.365(7) . ?
C118 C119 1.371(9) . ?
C119 C120 1.421(9) . ?
C119 C122 1.508(8) . ?
C120 C121 1.390(9) . ?
C120 C124 1.504(8) . ?
C121 N18 1.374(7) . ?
C121 C126 1.444(8) . ?
C122 C123 1.512(11) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C123 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C124 C125 1.503(11) . ?
C124 H12F 0.9900 . ?
C124 H12G 0.9900 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
C126 O11 1.226(7) . ?
C126 O12 1.351(7) . ?
C127 O12 1.475(7) . ?
C127 C128 1.496(8) . ?
C127 H12K 0.9900 . ?
C127 H12L 0.9900 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
N9 H9 0.8800 . ?
N10 H10 0.8800 . ?
N11 H11 0.8800 . ?
N12 H12 0.8800 . ?
N14 H14 0.8800 . ?
N15 H15 0.8800 . ?
N16 H16 0.8800 . ?
N17 H17 0.8800 . ?
N18 H18 0.8800 . ?
C60 C61 1.510(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C71 C72 1.520(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C103 C104 1.546(15) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 C106 1.587(16) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C1A C132 1.53(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B C133 1.62(2) . ?
C1B H1BA 0.9801 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9799 . ?
C60A C61A 1.510(17) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C71A C72A 1.495(19) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C1 N1 1.336(7) . ?
C1 C2 1.390(7) . ?
C1 H1 0.9500 . ?
C2 N2 1.345(6) . ?
C2 C5 1.446(7) . ?
C3 N2 1.344(7) . ?
C3 C4 1.407(7) . ?
C3 C24 1.423(8) . ?
C4 N1 1.321(6) . ?
C4 H4 0.9500 . ?
C5 N3 1.367(6) . ?
C5 C6 1.393(7) . ?
C6 C7 1.412(7) . ?
C6 C9 1.520(8) . ?
C7 C8 1.385(8) . ?
C7 C11 1.528(8) . ?
C8 N3 1.360(7) . ?
C8 C13 1.452(8) . ?
C9 C10 1.513(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10P 0.9800 . ?
C10 H10Q 0.9800 . ?
C10 H10R 0.9800 . ?
C11 C12 1.490(10) . ?
C11 H11K 0.9900 . ?
C11 H11L 0.9900 . ?
C12 H12P 0.9800 . ?
C12 H12Q 0.9800 . ?
C12 H12R 0.9800 . ?
C13 N4 1.360(7) . ?
C13 C14 1.389(8) . ?
C14 C15 1.407(9) . ?
C14 C17 1.517(9) . ?
C15 C16 1.388(9) . ?
C15 C19 1.517(8) . ?
C16 N4 1.378(7) . ?
C16 C21 1.452(9) . ?
C17 C18 1.514(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.530(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O1 1.213(7) . ?
C21 O2 1.337(7) . ?
C22 O2 1.475(8) . ?
C22 C23 1.517(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.385(8) . ?
C24 N5 1.391(7) . ?
C25 C26 1.426(9) . ?
C25 C28 1.511(9) . ?
C26 C27 1.380(9) . ?
C26 C30 1.505(9) . ?
C27 N5 1.328(7) . ?
C27 C32 1.526(10) . ?
C28 C29 1.461(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.484(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N6 1.297(10) . ?
C32 C33 1.366(11) . ?
C33 C34 1.373(12) . ?
C33 C36 1.510(14) . ?
C34 C35 1.355(12) . ?
C34 C38 1.576(13) . ?
C34 C38A 1.646(19) . ?
C35 N6 1.402(8) . ?
C35 C40 1.414(13) . ?
C36 C37 1.416(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 O3 1.233(10) . ?
C40 O4 1.367(10) . ?
C41 O4 1.419(10) . ?
C41 C42 1.476(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C129 N1 1.486(6) . ?
C129 H12S 0.9800 . ?
C129 H12T 0.9800 . ?
C129 H12U 0.9800 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4A 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
C38 C39 1.489(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38A C39A 1.475(19) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C131 F6 1.328(8) . ?
C131 F4 1.338(9) . ?
C131 F5 1.343(8) . ?
C131 S2 1.795(8) . ?
O16 S2 1.415(5) . ?
O17 S2 1.445(6) . ?
O18 S2 1.486(5) . ?
O18 H18D 0.8400 . ?
C130 F1 1.313(6) . ?
C130 F2 1.320(7) . ?
C130 F3 1.358(7) . ?
C130 S1 1.816(6) . ?
O13 S1 1.440(4) . ?
O14 S1 1.435(4) . ?
O15 S1 1.415(5) . ?

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
N7 C43 C44 118.8(6) . . ?
N7 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
N8 C44 C43 121.4(6) . . ?
N8 C44 C48 114.8(7) . . ?
C43 C44 C48 123.7(6) . . ?
N8 C45 C46 120.4(6) . . ?
N8 C45 C67 118.7(6) . . ?
C46 C45 C67 120.9(6) . . ?
N7 C46 C45 119.9(6) . . ?
N7 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
N7 C47 H47A 109.5 . . ?
N7 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N7 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N9 C48 C49 108.2(6) . . ?
N9 C48 C44 118.1(6) . . ?
C49 C48 C44 133.7(7) . . ?
C48 C49 C50 105.6(7) . . ?
C48 C49 C52 128.7(6) . . ?
C50 C49 C52 125.6(7) . . ?
C51 C50 C49 108.4(6) . . ?
C51 C50 C54 125.8(7) . . ?
C49 C50 C54 125.8(7) . . ?
N9 C51 C50 107.1(6) . . ?
N9 C51 C56 121.9(7) . . ?
C50 C51 C56 130.8(6) . . ?
C49 C52 C53 112.2(6) . . ?
C49 C52 H52A 109.2 . . ?
C53 C52 H52A 109.2 . . ?
C49 C52 H52B 109.2 . . ?
C53 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 C55 112.7(5) . . ?
C50 C54 H54A 109.1 . . ?
C55 C54 H54A 109.1 . . ?
C50 C54 H54B 109.1 . . ?
C55 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N10 C56 C57 107.7(7) . . ?
N10 C56 C51 118.6(7) . . ?
C57 C56 C51 133.7(6) . . ?
C56 C57 C58 108.4(6) . . ?
C56 C57 C60 117.0(11) . . ?
C58 C57 C60 132.1(10) . . ?
C56 C57 C60A 129.9(9) . . ?
C58 C57 C60A 119.7(9) . . ?
C59 C58 C57 106.4(7) . . ?
C59 C58 C62 126.1(7) . . ?
C57 C58 C62 127.5(7) . . ?
C58 C59 N10 107.9(6) . . ?
C58 C59 C64 135.0(8) . . ?
N10 C59 C64 116.9(6) . . ?
C58 C62 C63 110.7(11) . . ?
C58 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O5 C64 O6 122.0(6) . . ?
O5 C64 C59 122.0(7) . . ?
O6 C64 C59 116.1(6) . . ?
O6 C65 C66 109.3(6) . . ?
O6 C65 H65A 109.8 . . ?
C66 C65 H65A 109.8 . . ?
O6 C65 H65B 109.8 . . ?
C66 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 N11 107.4(5) . . ?
C68 C67 C45 131.1(6) . . ?
N11 C67 C45 121.4(6) . . ?
C67 C68 C69 107.8(5) . . ?
C67 C68 C71A 130.8(11) . . ?
C69 C68 C71A 119.7(10) . . ?
C67 C68 C71 120.3(12) . . ?
C69 C68 C71 130.6(12) . . ?
C70 C69 C68 107.3(5) . . ?
C70 C69 C73 125.2(6) . . ?
C68 C69 C73 127.5(6) . . ?
N11 C70 C69 107.6(5) . . ?
N11 C70 C75 123.6(5) . . ?
C69 C70 C75 128.8(5) . . ?
C74 C73 C69 112.1(7) . . ?
C74 C73 H73A 109.2 . . ?
C69 C73 H73A 109.2 . . ?
C74 C73 H73B 109.2 . . ?
C69 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N12 C75 C76 108.2(5) . . ?
N12 C75 C70 119.3(5) . . ?
C76 C75 C70 132.3(5) . . ?
C75 C76 C77 107.4(5) . . ?
C75 C76 C79 126.1(6) . . ?
C77 C76 C79 126.4(6) . . ?
C78 C77 C76 106.3(5) . . ?
C78 C77 C81 127.7(6) . . ?
C76 C77 C81 126.0(6) . . ?
N12 C78 C77 108.0(5) . . ?
N12 C78 C83 118.0(6) . . ?
C77 C78 C83 133.8(6) . . ?
C80 C79 C76 114.2(6) . . ?
C80 C79 H79A 108.7 . . ?
C76 C79 H79A 108.7 . . ?
C80 C79 H79B 108.7 . . ?
C76 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C81 C82 112.7(6) . . ?
C77 C81 H81A 109.1 . . ?
C82 C81 H81A 109.1 . . ?
C77 C81 H81B 109.1 . . ?
C82 C81 H81B 109.1 . . ?
H81A C81 H81B 107.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O7 C83 O8 123.4(5) . . ?
O7 C83 C78 122.7(6) . . ?
O8 C83 C78 113.9(6) . . ?
O8 C84 C85 106.5(5) . . ?
O8 C84 H84A 110.4 . . ?
C85 C84 H84A 110.4 . . ?
O8 C84 H84B 110.4 . . ?
C85 C84 H84B 110.4 . . ?
H84A C84 H84B 108.6 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N13 C86 C87 119.2(5) . . ?
N13 C86 H86 120.4 . . ?
C87 C86 H86 120.4 . . ?
N14 C87 C86 121.1(5) . . ?
N14 C87 C91 115.1(5) . . ?
C86 C87 C91 123.6(6) . . ?
N14 C88 C89 119.5(5) . . ?
N14 C88 C110 119.8(5) . . ?
C89 C88 C110 120.7(5) . . ?
N13 C89 C88 120.0(6) . . ?
N13 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
N13 C90 H90A 109.5 . . ?
N13 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N13 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N15 C91 C92 108.0(5) . . ?
N15 C91 C87 118.6(6) . . ?
C92 C91 C87 133.4(6) . . ?
C91 C92 C93 106.7(6) . . ?
C91 C92 C95 129.0(6) . . ?
C93 C92 C95 124.3(7) . . ?
C94 C93 C92 108.0(6) . . ?
C94 C93 C97 124.6(6) . . ?
C92 C93 C97 127.4(7) . . ?
C93 C94 N15 107.6(6) . . ?
C93 C94 C99 131.6(6) . . ?
N15 C94 C99 120.1(7) . . ?
C96 C95 C92 110.2(7) . . ?
C96 C95 H95A 109.6 . . ?
C92 C95 H95A 109.6 . . ?
C96 C95 H95B 109.6 . . ?
C92 C95 H95B 109.6 . . ?
H95A C95 H95B 108.1 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C93 110.4(7) . . ?
C98 C97 H97A 109.6 . . ?
C93 C97 H97A 109.6 . . ?
C98 C97 H97B 109.6 . . ?
C93 C97 H97B 109.6 . . ?
H97A C97 H97B 108.1 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 N16 106.3(6) . . ?
C100 C99 C94 133.7(6) . . ?
N16 C99 C94 119.9(5) . . ?
C99 C100 C101 108.6(6) . . ?
C99 C100 C132 125.1(8) . . ?
C101 C100 C132 124.2(8) . . ?
C99 C100 C103 121.2(10) . . ?
C101 C100 C103 126.9(9) . . ?
C102 C101 C100 106.1(6) . . ?
C102 C101 C105 127.9(9) . . ?
C100 C101 C105 125.3(9) . . ?
C102 C101 C133 124.8(12) . . ?
C100 C101 C133 126.8(11) . . ?
N16 C102 C101 108.1(6) . . ?
N16 C102 C107 117.6(5) . . ?
C101 C102 C107 134.4(6) . . ?
O9 C107 O10 124.7(6) . . ?
O9 C107 C102 121.6(6) . . ?
O10 C107 C102 113.7(5) . . ?
C109 C108 O10 110.4(6) . . ?
C109 C108 H10A 109.6 . . ?
O10 C108 H10A 109.6 . . ?
C109 C108 H10B 109.6 . . ?
O10 C108 H10B 109.6 . . ?
H10A C108 H10B 108.1 . . ?
C108 C109 H10C 109.5 . . ?
C108 C109 H10D 109.5 . . ?
H10C C109 H10D 109.5 . . ?
C108 C109 H10E 109.5 . . ?
H10C C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
N17 C110 C111 107.6(5) . . ?
N17 C110 C88 120.9(5) . . ?
C111 C110 C88 130.7(5) . . ?
C110 C111 C112 107.4(5) . . ?
C110 C111 C114 127.0(6) . . ?
C112 C111 C114 125.6(6) . . ?
C113 C112 C111 108.0(5) . . ?
C113 C112 C116 124.3(6) . . ?
C111 C112 C116 127.7(6) . . ?
N17 C113 C112 107.3(5) . . ?
N17 C113 C118 121.0(5) . . ?
C112 C113 C118 131.5(5) . . ?
C115 C114 C111 113.5(6) . . ?
C115 C114 H11A 108.9 . . ?
C111 C114 H11A 108.9 . . ?
C115 C114 H11B 108.9 . . ?
C111 C114 H11B 108.9 . . ?
H11A C114 H11B 107.7 . . ?
C114 C115 H11C 109.5 . . ?
C114 C115 H11D 109.5 . . ?
H11C C115 H11D 109.5 . . ?
C114 C115 H11E 109.5 . . ?
H11C C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C112 C116 C117 111.6(6) . . ?
C112 C116 H11F 109.3 . . ?
C117 C116 H11F 109.3 . . ?
C112 C116 H11G 109.3 . . ?
C117 C116 H11G 109.3 . . ?
H11F C116 H11G 108.0 . . ?
C116 C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C116 C117 H11J 109.5 . . ?
H11H C117 H11J 109.5 . . ?
H11I C117 H11J 109.5 . . ?
N18 C118 C119 108.3(5) . . ?
N18 C118 C113 119.7(6) . . ?
C119 C118 C113 132.0(6) . . ?
C118 C119 C120 107.6(5) . . ?
C118 C119 C122 125.3(6) . . ?
C120 C119 C122 127.0(6) . . ?
C121 C120 C119 106.8(5) . . ?
C121 C120 C124 126.9(6) . . ?
C119 C120 C124 126.3(6) . . ?
N18 C121 C120 107.6(5) . . ?
N18 C121 C126 118.3(5) . . ?
C120 C121 C126 134.0(6) . . ?
C119 C122 C123 113.7(6) . . ?
C119 C122 H12A 108.8 . . ?
C123 C122 H12A 108.8 . . ?
C119 C122 H12B 108.8 . . ?
C123 C122 H12B 108.8 . . ?
H12A C122 H12B 107.7 . . ?
C122 C123 H12C 109.5 . . ?
C122 C123 H12D 109.5 . . ?
H12C C123 H12D 109.5 . . ?
C122 C123 H12E 109.5 . . ?
H12C C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C125 C124 C120 112.1(7) . . ?
C125 C124 H12F 109.2 . . ?
C120 C124 H12F 109.2 . . ?
C125 C124 H12G 109.2 . . ?
C120 C124 H12G 109.2 . . ?
H12F C124 H12G 107.9 . . ?
C124 C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C124 C125 H12J 109.5 . . ?
H12H C125 H12J 109.5 . . ?
H12I C125 H12J 109.5 . . ?
O11 C126 O12 123.1(5) . . ?
O11 C126 C121 124.0(5) . . ?
O12 C126 C121 112.9(5) . . ?
O12 C127 C128 106.4(5) . . ?
O12 C127 H12K 110.5 . . ?
C128 C127 H12K 110.5 . . ?
O12 C127 H12L 110.5 . . ?
C128 C127 H12L 110.5 . . ?
H12K C127 H12L 108.6 . . ?
C127 C128 H12M 109.5 . . ?
C127 C128 H12N 109.5 . . ?
H12M C128 H12N 109.5 . . ?
C127 C128 H12O 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
C43 N7 C46 120.9(6) . . ?
C43 N7 C47 119.9(6) . . ?
C46 N7 C47 119.1(6) . . ?
C45 N8 C44 118.5(6) . . ?
C48 N9 C51 110.7(6) . . ?
C48 N9 H9 124.6 . . ?
C51 N9 H9 124.6 . . ?
C56 N10 C59 109.6(6) . . ?
C56 N10 H10 125.2 . . ?
C59 N10 H10 125.2 . . ?
C70 N11 C67 110.0(5) . . ?
C70 N11 H11 125.0 . . ?
C67 N11 H11 125.0 . . ?
C75 N12 C78 110.2(5) . . ?
C75 N12 H12 124.9 . . ?
C78 N12 H12 124.9 . . ?
C89 N13 C86 120.6(5) . . ?
C89 N13 C90 119.8(5) . . ?
C86 N13 C90 119.4(5) . . ?
C88 N14 C87 119.4(5) . . ?
C88 N14 H14 120.3 . . ?
C87 N14 H14 120.3 . . ?
C91 N15 C94 109.7(6) . . ?
C91 N15 H15 125.1 . . ?
C94 N15 H15 125.1 . . ?
C102 N16 C99 110.9(5) . . ?
C102 N16 H16 124.6 . . ?
C99 N16 H16 124.6 . . ?
C113 N17 C110 109.6(5) . . ?
C113 N17 H17 125.2 . . ?
C110 N17 H17 125.2 . . ?
C118 N18 C121 109.6(5) . . ?
C118 N18 H18 125.2 . . ?
C121 N18 H18 125.2 . . ?
C64 O6 C65 115.5(5) . . ?
C83 O8 C84 115.3(5) . . ?
C107 O10 C108 115.7(5) . . ?
C126 O12 C127 115.5(4) . . ?
C61 C60 C57 106.9(13) . . ?
C61 C60 H60A 110.3 . . ?
C57 C60 H60A 110.3 . . ?
C61 C60 H60B 110.3 . . ?
C57 C60 H60B 110.3 . . ?
H60A C60 H60B 108.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C72 C71 C68 103.5(12) . . ?
C72 C71 H71A 111.1 . . ?
C68 C71 H71A 111.1 . . ?
C72 C71 H71B 111.1 . . ?
C68 C71 H71B 111.1 . . ?
H71A C71 H71B 109.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C104 C103 C100 105.4(13) . . ?
C104 C103 H10F 110.7 . . ?
C100 C103 H10F 110.7 . . ?
C104 C103 H10G 110.7 . . ?
C100 C103 H10G 110.7 . . ?
H10F C103 H10G 108.8 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C101 C105 C106 99.9(11) . . ?
C101 C105 H10K 111.8 . . ?
C106 C105 H10K 111.8 . . ?
C101 C105 H10L 111.8 . . ?
C106 C105 H10L 111.8 . . ?
H10K C105 H10L 109.5 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C132 C1A H1AA 109.5 . . ?
C132 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C132 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C133 C1B H1BA 109.6 . . ?
C133 C1B H1BB 109.1 . . ?
H1BA C1B H1BB 109.5 . . ?
C133 C1B H1BC 109.7 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C61A C60A C57 111.8(11) . . ?
C61A C60A H60C 109.3 . . ?
C57 C60A H60C 109.3 . . ?
C61A C60A H60D 109.2 . . ?
C57 C60A H60D 109.2 . . ?
H60C C60A H60D 107.9 . . ?
C60A C61A H61D 109.5 . . ?
C60A C61A H61E 109.5 . . ?
H61D C61A H61E 109.5 . . ?
C60A C61A H61F 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C72A C71A C68 107.3(14) . . ?
C72A C71A H71C 110.2 . . ?
C68 C71A H71C 110.2 . . ?
C72A C71A H71D 110.2 . . ?
C68 C71A H71D 110.2 . . ?
H71C C71A H71D 108.5 . . ?
C71A C72A H72D 109.5 . . ?
C71A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C71A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C1A C132 C100 103.3(14) . . ?
C1A C132 H13A 111.1 . . ?
C100 C132 H13A 111.1 . . ?
C1A C132 H13B 111.1 . . ?
C100 C132 H13B 111.1 . . ?
H13A C132 H13B 109.1 . . ?
C101 C133 C1B 93(2) . . ?
C101 C133 H13C 113.1 . . ?
C1B C133 H13C 113.1 . . ?
C101 C133 H13D 113.1 . . ?
C1B C133 H13D 113.1 . . ?
H13C C133 H13D 110.5 . . ?
N1 C1 C2 119.3(5) . . ?
N1 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
N2 C2 C1 120.7(5) . . ?
N2 C2 C5 115.8(4) . . ?
C1 C2 C5 123.5(5) . . ?
N2 C3 C4 119.3(5) . . ?
N2 C3 C24 120.4(5) . . ?
C4 C3 C24 120.2(5) . . ?
N1 C4 C3 120.3(5) . . ?
N1 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N3 C5 C6 107.7(4) . . ?
N3 C5 C2 117.5(4) . . ?
C6 C5 C2 134.7(5) . . ?
C5 C6 C7 106.6(5) . . ?
C5 C6 C9 128.1(5) . . ?
C7 C6 C9 125.2(5) . . ?
C8 C7 C6 107.9(5) . . ?
C8 C7 C11 125.8(5) . . ?
C6 C7 C11 126.3(5) . . ?
N3 C8 C7 107.5(5) . . ?
N3 C8 C13 121.2(5) . . ?
C7 C8 C13 131.0(5) . . ?
C10 C9 C6 113.3(5) . . ?
C10 C9 H9A 108.9 . . ?
C6 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C6 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 H10P 109.5 . . ?
C9 C10 H10Q 109.5 . . ?
H10P C10 H10Q 109.5 . . ?
C9 C10 H10R 109.5 . . ?
H10P C10 H10R 109.5 . . ?
H10Q C10 H10R 109.5 . . ?
C12 C11 C7 113.6(5) . . ?
C12 C11 H11K 108.9 . . ?
C7 C11 H11K 108.9 . . ?
C12 C11 H11L 108.9 . . ?
C7 C11 H11L 108.9 . . ?
H11K C11 H11L 107.7 . . ?
C11 C12 H12P 109.5 . . ?
C11 C12 H12Q 109.5 . . ?
H12P C12 H12Q 109.5 . . ?
C11 C12 H12R 109.5 . . ?
H12P C12 H12R 109.5 . . ?
H12Q C12 H12R 109.5 . . ?
N4 C13 C14 107.9(5) . . ?
N4 C13 C8 120.5(5) . . ?
C14 C13 C8 131.6(5) . . ?
C13 C14 C15 107.7(5) . . ?
C13 C14 C17 125.6(6) . . ?
C15 C14 C17 126.7(6) . . ?
C16 C15 C14 107.1(5) . . ?
C16 C15 C19 126.8(6) . . ?
C14 C15 C19 126.0(6) . . ?
N4 C16 C15 107.7(5) . . ?
N4 C16 C21 117.4(5) . . ?
C15 C16 C21 134.9(5) . . ?
C18 C17 C14 111.8(8) . . ?
C18 C17 H17A 109.3 . . ?
C14 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C14 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 C20 110.6(7) . . ?
C15 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 O2 123.7(6) . . ?
O1 C21 C16 124.7(5) . . ?
O2 C21 C16 111.6(6) . . ?
O2 C22 C23 105.8(6) . . ?
O2 C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
O2 C22 H22B 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N5 106.2(5) . . ?
C25 C24 C3 132.8(5) . . ?
N5 C24 C3 120.5(5) . . ?
C24 C25 C26 107.9(5) . . ?
C24 C25 C28 127.0(6) . . ?
C26 C25 C28 125.1(6) . . ?
C27 C26 C25 106.0(5) . . ?
C27 C26 C30 126.3(6) . . ?
C25 C26 C30 127.7(6) . . ?
N5 C27 C26 109.5(5) . . ?
N5 C27 C32 122.7(6) . . ?
C26 C27 C32 127.4(6) . . ?
C29 C28 C25 111.7(8) . . ?
C29 C28 H28A 109.3 . . ?
C25 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C25 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C26 111.0(8) . . ?
C31 C30 H30A 109.4 . . ?
C26 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C26 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 C33 109.8(7) . . ?
N6 C32 C27 119.9(7) . . ?
C33 C32 C27 130.1(9) . . ?
C32 C33 C34 107.1(9) . . ?
C32 C33 C36 127.5(9) . . ?
C34 C33 C36 125.3(9) . . ?
C35 C34 C33 107.7(8) . . ?
C35 C34 C38 119.1(9) . . ?
C33 C34 C38 131.2(10) . . ?
C35 C34 C38A 135.0(12) . . ?
C33 C34 C38A 110.2(14) . . ?
C34 C35 N6 106.9(8) . . ?
C34 C35 C40 136.9(8) . . ?
N6 C35 C40 116.2(8) . . ?
C37 C36 C33 109.8(11) . . ?
C37 C36 H36A 109.7 . . ?
C33 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
C33 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C40 O4 121.3(9) . . ?
O3 C40 C35 126.3(8) . . ?
O4 C40 C35 112.4(10) . . ?
O4 C41 C42 108.5(8) . . ?
O4 C41 H41A 110.0 . . ?
C42 C41 H41A 110.0 . . ?
O4 C41 H41B 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C129 H12S 109.5 . . ?
N1 C129 H12T 109.5 . . ?
H12S C129 H12T 109.5 . . ?
N1 C129 H12U 109.5 . . ?
H12S C129 H12U 109.5 . . ?
H12T C129 H12U 109.5 . . ?
C4 N1 C1 120.9(4) . . ?
C4 N1 C129 119.0(4) . . ?
C1 N1 C129 120.0(4) . . ?
C3 N2 C2 119.4(4) . . ?
C3 N2 H2 120.3 . . ?
C2 N2 H2 120.3 . . ?
C8 N3 C5 110.2(4) . . ?
C8 N3 H3 124.9 . . ?
C5 N3 H3 124.9 . . ?
C13 N4 C16 109.6(5) . . ?
C13 N4 H4A 125.2 . . ?
C16 N4 H4A 125.2 . . ?
C27 N5 C24 110.4(5) . . ?
C27 N5 H5 124.8 . . ?
C24 N5 H5 124.8 . . ?
C32 N6 C35 108.3(7) . . ?
C32 N6 H6 125.8 . . ?
C35 N6 H6 125.8 . . ?
C21 O2 C22 115.8(5) . . ?
C40 O4 C41 118.0(7) . . ?
C39 C38 C34 103.5(8) . . ?
C39 C38 H38A 111.1 . . ?
C34 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
C34 C38 H38B 111.1 . . ?
H38A C38 H38B 109.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39A C38A C34 104.2(15) . . ?
C39A C38A H38C 110.9 . . ?
C34 C38A H38C 110.9 . . ?
C39A C38A H38D 110.9 . . ?
C34 C38A H38D 110.9 . . ?
H38C C38A H38D 108.9 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
F6 C131 F4 108.9(6) . . ?
F6 C131 F5 105.6(7) . . ?
F4 C131 F5 108.7(6) . . ?
F6 C131 S2 109.7(5) . . ?
F4 C131 S2 112.2(6) . . ?
F5 C131 S2 111.5(5) . . ?
S2 O18 H18D 109.5 . . ?
O16 S2 O17 114.1(3) . . ?
O16 S2 O18 114.9(4) . . ?
O17 S2 O18 115.0(4) . . ?
O16 S2 C131 106.1(4) . . ?
O17 S2 C131 103.7(3) . . ?
O18 S2 C131 100.9(4) . . ?
F1 C130 F2 108.1(5) . . ?
F1 C130 F3 107.8(5) . . ?
F2 C130 F3 106.5(5) . . ?
F1 C130 S1 111.6(4) . . ?
F2 C130 S1 112.4(4) . . ?
F3 C130 S1 110.2(4) . . ?
O15 S1 O14 115.4(3) . . ?
O15 S1 O13 115.5(3) . . ?
O14 S1 O13 114.2(3) . . ?
O15 S1 C130 103.0(3) . . ?
O14 S1 C130 103.2(3) . . ?
O13 S1 C130 103.0(3) . . ?

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
N7 C43 C44 N8 -0.8(9) . . . . ?
N7 C43 C44 C48 -177.2(5) . . . . ?
N8 C45 C46 N7 1.8(8) . . . . ?
C67 C45 C46 N7 -177.8(5) . . . . ?
N8 C44 C48 N9 -9.6(8) . . . . ?
C43 C44 C48 N9 167.0(6) . . . . ?
N8 C44 C48 C49 172.4(7) . . . . ?
C43 C44 C48 C49 -11.0(11) . . . . ?
N9 C48 C49 C50 0.3(7) . . . . ?
C44 C48 C49 C50 178.4(7) . . . . ?
N9 C48 C49 C52 175.1(7) . . . . ?
C44 C48 C49 C52 -6.8(12) . . . . ?
C48 C49 C50 C51 -1.7(7) . . . . ?
C52 C49 C50 C51 -176.7(6) . . . . ?
C48 C49 C50 C54 176.7(6) . . . . ?
C52 C49 C50 C54 1.7(10) . . . . ?
C49 C50 C51 N9 2.5(7) . . . . ?
C54 C50 C51 N9 -175.9(6) . . . . ?
C49 C50 C51 C56 -172.7(7) . . . . ?
C54 C50 C51 C56 8.8(12) . . . . ?
C48 C49 C52 C53 -70.8(10) . . . . ?
C50 C49 C52 C53 103.0(8) . . . . ?
C51 C50 C54 C55 94.5(9) . . . . ?
C49 C50 C54 C55 -83.7(10) . . . . ?
N9 C51 C56 N10 -120.0(7) . . . . ?
C50 C51 C56 N10 54.6(11) . . . . ?
N9 C51 C56 C57 60.7(12) . . . . ?
C50 C51 C56 C57 -124.6(10) . . . . ?
N10 C56 C57 C58 -0.2(10) . . . . ?
C51 C56 C57 C58 179.1(8) . . . . ?
N10 C56 C57 C60 164.0(10) . . . . ?
C51 C56 C57 C60 -16.7(16) . . . . ?
N10 C56 C57 C60A -163.7(11) . . . . ?
C51 C56 C57 C60A 15.6(18) . . . . ?
C56 C57 C58 C59 1.4(10) . . . . ?
C60 C57 C58 C59 -159.6(14) . . . . ?
C60A C57 C58 C59 166.9(10) . . . . ?
C56 C57 C58 C62 -179.2(10) . . . . ?
C60 C57 C58 C62 20(2) . . . . ?
C60A C57 C58 C62 -13.7(16) . . . . ?
C57 C58 C59 N10 -2.0(9) . . . . ?
C62 C58 C59 N10 178.6(9) . . . . ?
C57 C58 C59 C64 -176.9(9) . . . . ?
C62 C58 C59 C64 3.7(17) . . . . ?
C59 C58 C62 C63 -87.5(12) . . . . ?
C57 C58 C62 C63 93.2(13) . . . . ?
C58 C59 C64 O5 174.9(9) . . . . ?
N10 C59 C64 O5 0.4(12) . . . . ?
C58 C59 C64 O6 -5.4(14) . . . . ?
N10 C59 C64 O6 -179.9(7) . . . . ?
N8 C45 C67 C68 -1.7(10) . . . . ?
C46 C45 C67 C68 177.9(7) . . . . ?
N8 C45 C67 N11 -177.3(5) . . . . ?
C46 C45 C67 N11 2.3(9) . . . . ?
N11 C67 C68 C69 -0.5(8) . . . . ?
C45 C67 C68 C69 -176.6(6) . . . . ?
N11 C67 C68 C71A -165.3(12) . . . . ?
C45 C67 C68 C71A 18.6(16) . . . . ?
N11 C67 C68 C71 167.4(10) . . . . ?
C45 C67 C68 C71 -8.7(14) . . . . ?
C67 C68 C69 C70 1.1(8) . . . . ?
C71A C68 C69 C70 167.8(11) . . . . ?
C71 C68 C69 C70 -165.2(11) . . . . ?
C67 C68 C69 C73 -176.0(7) . . . . ?
C71A C68 C69 C73 -9.2(15) . . . . ?
C71 C68 C69 C73 17.8(16) . . . . ?
C68 C69 C70 N11 -1.2(8) . . . . ?
C73 C69 C70 N11 176.0(7) . . . . ?
C68 C69 C70 C75 176.8(7) . . . . ?
C73 C69 C70 C75 -6.1(12) . . . . ?
C70 C69 C73 C74 -76.1(10) . . . . ?
C68 C69 C73 C74 100.5(10) . . . . ?
N11 C70 C75 N12 119.9(6) . . . . ?
C69 C70 C75 N12 -57.8(10) . . . . ?
N11 C70 C75 C76 -65.3(10) . . . . ?
C69 C70 C75 C76 117.1(8) . . . . ?
N12 C75 C76 C77 0.9(7) . . . . ?
C70 C75 C76 C77 -174.4(6) . . . . ?
N12 C75 C76 C79 177.2(6) . . . . ?
C70 C75 C76 C79 1.9(11) . . . . ?
C75 C76 C77 C78 -1.1(7) . . . . ?
C79 C76 C77 C78 -177.3(6) . . . . ?
C75 C76 C77 C81 177.3(6) . . . . ?
C79 C76 C77 C81 1.0(10) . . . . ?
C76 C77 C78 N12 0.8(7) . . . . ?
C81 C77 C78 N12 -177.4(6) . . . . ?
C76 C77 C78 C83 175.7(6) . . . . ?
C81 C77 C78 C83 -2.5(11) . . . . ?
C75 C76 C79 C80 -92.3(9) . . . . ?
C77 C76 C79 C80 83.3(9) . . . . ?
C78 C77 C81 C82 79.3(9) . . . . ?
C76 C77 C81 C82 -98.7(8) . . . . ?
N12 C78 C83 O7 -1.0(9) . . . . ?
C77 C78 C83 O7 -175.6(6) . . . . ?
N12 C78 C83 O8 177.7(5) . . . . ?
C77 C78 C83 O8 3.2(10) . . . . ?
N13 C86 C87 N14 3.6(9) . . . . ?
N13 C86 C87 C91 179.3(6) . . . . ?
N14 C88 C89 N13 -0.7(9) . . . . ?
C110 C88 C89 N13 176.4(5) . . . . ?
N14 C87 C91 N15 9.5(8) . . . . ?
C86 C87 C91 N15 -166.5(6) . . . . ?
N14 C87 C91 C92 -174.4(7) . . . . ?
C86 C87 C91 C92 9.6(11) . . . . ?
N15 C91 C92 C93 1.0(7) . . . . ?
C87 C91 C92 C93 -175.4(7) . . . . ?
N15 C91 C92 C95 -178.0(6) . . . . ?
C87 C91 C92 C95 5.6(12) . . . . ?
C91 C92 C93 C94 -0.8(8) . . . . ?
C95 C92 C93 C94 178.3(6) . . . . ?
C91 C92 C93 C97 179.9(7) . . . . ?
C95 C92 C93 C97 -1.0(12) . . . . ?
C92 C93 C94 N15 0.3(8) . . . . ?
C97 C93 C94 N15 179.6(6) . . . . ?
C92 C93 C94 C99 170.4(7) . . . . ?
C97 C93 C94 C99 -10.4(13) . . . . ?
C91 C92 C95 C96 71.4(10) . . . . ?
C93 C92 C95 C96 -107.5(8) . . . . ?
C94 C93 C97 C98 -96.3(10) . . . . ?
C92 C93 C97 C98 82.8(10) . . . . ?
C93 C94 C99 C100 130.0(10) . . . . ?
N15 C94 C99 C100 -61.0(13) . . . . ?
C93 C94 C99 N16 -53.5(12) . . . . ?
N15 C94 C99 N16 115.5(7) . . . . ?
N16 C99 C100 C101 -1.0(10) . . . . ?
C94 C99 C100 C101 175.8(9) . . . . ?
N16 C99 C100 C132 -165.0(10) . . . . ?
C94 C99 C100 C132 11.8(17) . . . . ?
N16 C99 C100 C103 159.9(9) . . . . ?
C94 C99 C100 C103 -23.3(16) . . . . ?
C99 C100 C101 C102 1.1(11) . . . . ?
C132 C100 C101 C102 165.4(10) . . . . ?
C103 C100 C101 C102 -158.4(10) . . . . ?
C99 C100 C101 C105 171.9(10) . . . . ?
C103 C100 C101 C105 12.4(17) . . . . ?
C99 C100 C101 C133 -162.3(14) . . . . ?
C132 C100 C101 C133 2(2) . . . . ?
C100 C101 C102 N16 -0.8(10) . . . . ?
C105 C101 C102 N16 -171.2(10) . . . . ?
C133 C101 C102 N16 163.0(13) . . . . ?
C100 C101 C102 C107 179.2(8) . . . . ?
C105 C101 C102 C107 8.8(17) . . . . ?
C133 C101 C102 C107 -17.0(18) . . . . ?
N16 C102 C107 O9 -2.3(10) . . . . ?
C101 C102 C107 O9 177.7(9) . . . . ?
N16 C102 C107 O10 179.0(6) . . . . ?
C101 C102 C107 O10 -1.0(13) . . . . ?
N14 C88 C110 N17 174.6(5) . . . . ?
C89 C88 C110 N17 -2.4(9) . . . . ?
N14 C88 C110 C111 6.0(10) . . . . ?
C89 C88 C110 C111 -171.0(6) . . . . ?
N17 C110 C111 C112 0.4(7) . . . . ?
C88 C110 C111 C112 170.2(6) . . . . ?
N17 C110 C111 C114 -178.9(6) . . . . ?
C88 C110 C111 C114 -9.2(11) . . . . ?
C110 C111 C112 C113 -1.2(8) . . . . ?
C114 C111 C112 C113 178.1(6) . . . . ?
C110 C111 C112 C116 177.5(7) . . . . ?
C114 C111 C112 C116 -3.1(12) . . . . ?
C111 C112 C113 N17 1.6(8) . . . . ?
C116 C112 C113 N17 -177.2(6) . . . . ?
C111 C112 C113 C118 -174.9(7) . . . . ?
C116 C112 C113 C118 6.4(12) . . . . ?
C110 C111 C114 C115 -75.5(9) . . . . ?
C112 C111 C114 C115 105.3(8) . . . . ?
C113 C112 C116 C117 97.7(9) . . . . ?
C111 C112 C116 C117 -80.8(10) . . . . ?
N17 C113 C118 N18 -120.9(6) . . . . ?
C112 C113 C118 N18 55.1(11) . . . . ?
N17 C113 C118 C119 60.5(10) . . . . ?
C112 C113 C118 C119 -123.5(9) . . . . ?
N18 C118 C119 C120 0.2(7) . . . . ?
C113 C118 C119 C120 179.0(7) . . . . ?
N18 C118 C119 C122 -177.4(6) . . . . ?
C113 C118 C119 C122 1.3(12) . . . . ?
C118 C119 C120 C121 0.2(7) . . . . ?
C122 C119 C120 C121 177.7(6) . . . . ?
C118 C119 C120 C124 -179.3(6) . . . . ?
C122 C119 C120 C124 -1.7(11) . . . . ?
C119 C120 C121 N18 -0.5(7) . . . . ?
C124 C120 C121 N18 179.0(6) . . . . ?
C119 C120 C121 C126 -178.5(7) . . . . ?
C124 C120 C121 C126 0.9(12) . . . . ?
C118 C119 C122 C123 66.5(10) . . . . ?
C120 C119 C122 C123 -110.7(9) . . . . ?
C121 C120 C124 C125 -92.2(10) . . . . ?
C119 C120 C124 C125 87.1(9) . . . . ?
N18 C121 C126 O11 1.0(9) . . . . ?
C120 C121 C126 O11 178.8(7) . . . . ?
N18 C121 C126 O12 -178.6(5) . . . . ?
C120 C121 C126 O12 -0.8(10) . . . . ?
C44 C43 N7 C46 -0.7(8) . . . . ?
C44 C43 N7 C47 -178.6(5) . . . . ?
C45 C46 N7 C43 0.2(8) . . . . ?
C45 C46 N7 C47 178.1(5) . . . . ?
C46 C45 N8 C44 -3.2(8) . . . . ?
C67 C45 N8 C44 176.5(5) . . . . ?
C43 C44 N8 C45 2.8(8) . . . . ?
C48 C44 N8 C45 179.5(5) . . . . ?
C49 C48 N9 C51 1.3(7) . . . . ?
C44 C48 N9 C51 -177.1(5) . . . . ?
C50 C51 N9 C48 -2.4(7) . . . . ?
C56 C51 N9 C48 173.3(6) . . . . ?
C57 C56 N10 C59 -1.1(9) . . . . ?
C51 C56 N10 C59 179.5(7) . . . . ?
C58 C59 N10 C56 2.0(9) . . . . ?
C64 C59 N10 C56 177.9(7) . . . . ?
C69 C70 N11 C67 0.8(7) . . . . ?
C75 C70 N11 C67 -177.2(6) . . . . ?
C68 C67 N11 C70 -0.2(7) . . . . ?
C45 C67 N11 C70 176.3(5) . . . . ?
C76 C75 N12 C78 -0.4(7) . . . . ?
C70 C75 N12 C78 175.6(5) . . . . ?
C77 C78 N12 C75 -0.3(7) . . . . ?
C83 C78 N12 C75 -176.1(5) . . . . ?
C88 C89 N13 C86 -0.8(9) . . . . ?
C88 C89 N13 C90 -176.6(5) . . . . ?
C87 C86 N13 C89 -0.6(9) . . . . ?
C87 C86 N13 C90 175.2(5) . . . . ?
C89 C88 N14 C87 3.5(8) . . . . ?
C110 C88 N14 C87 -173.6(5) . . . . ?
C86 C87 N14 C88 -5.0(8) . . . . ?
C91 C87 N14 C88 178.9(5) . . . . ?
C92 C91 N15 C94 -0.8(7) . . . . ?
C87 C91 N15 C94 176.2(5) . . . . ?
C93 C94 N15 C91 0.3(8) . . . . ?
C99 C94 N15 C91 -171.1(6) . . . . ?
C101 C102 N16 C99 0.2(9) . . . . ?
C107 C102 N16 C99 -179.8(6) . . . . ?
C100 C99 N16 C102 0.5(9) . . . . ?
C94 C99 N16 C102 -176.9(7) . . . . ?
C112 C113 N17 C110 -1.3(7) . . . . ?
C118 C113 N17 C110 175.6(6) . . . . ?
C111 C110 N17 C113 0.6(7) . . . . ?
C88 C110 N17 C113 -170.4(6) . . . . ?
C119 C118 N18 C121 -0.5(7) . . . . ?
C113 C118 N18 C121 -179.4(5) . . . . ?
C120 C121 N18 C118 0.6(7) . . . . ?
C126 C121 N18 C118 179.0(5) . . . . ?
O5 C64 O6 C65 -0.6(11) . . . . ?
C59 C64 O6 C65 179.7(7) . . . . ?
C66 C65 O6 C64 -177.3(7) . . . . ?
O7 C83 O8 C84 6.6(8) . . . . ?
C78 C83 O8 C84 -172.2(5) . . . . ?
C85 C84 O8 C83 170.7(5) . . . . ?
O9 C107 O10 C108 -2.1(10) . . . . ?
C102 C107 O10 C108 176.5(6) . . . . ?
C109 C108 O10 C107 -88.8(7) . . . . ?
O11 C126 O12 C127 -2.5(8) . . . . ?
C121 C126 O12 C127 177.2(5) . . . . ?
C128 C127 O12 C126 -173.0(5) . . . . ?
C56 C57 C60 C61 90(2) . . . . ?
C58 C57 C60 C61 -110.6(17) . . . . ?
C67 C68 C71 C72 93.7(16) . . . . ?
C69 C68 C71 C72 -101.5(17) . . . . ?
C99 C100 C103 C104 112.7(14) . . . . ?
C101 C100 C103 C104 -90.1(16) . . . . ?
C102 C101 C105 C106 -91.8(14) . . . . ?
C100 C101 C105 C106 99.5(13) . . . . ?
C56 C57 C60A C61A 39.1(19) . . . . ?
C58 C57 C60A C61A -122.9(14) . . . . ?
C67 C68 C71A C72A -96.2(18) . . . . ?
C69 C68 C71A C72A 100.5(14) . . . . ?
C99 C100 C132 C1A -86.6(18) . . . . ?
C101 C100 C132 C1A 111.7(17) . . . . ?
C102 C101 C133 C1B 100(3) . . . . ?
C100 C101 C133 C1B -100(3) . . . . ?
N1 C1 C2 N2 1.4(8) . . . . ?
N1 C1 C2 C5 -179.5(5) . . . . ?
N2 C3 C4 N1 -1.2(9) . . . . ?
C24 C3 C4 N1 175.9(6) . . . . ?
N2 C2 C5 N3 3.9(7) . . . . ?
C1 C2 C5 N3 -175.2(5) . . . . ?
N2 C2 C5 C6 179.8(6) . . . . ?
C1 C2 C5 C6 0.7(10) . . . . ?
N3 C5 C6 C7 0.1(6) . . . . ?
C2 C5 C6 C7 -176.1(6) . . . . ?
N3 C5 C6 C9 177.8(5) . . . . ?
C2 C5 C6 C9 1.5(10) . . . . ?
C5 C6 C7 C8 1.0(6) . . . . ?
C9 C6 C7 C8 -176.8(5) . . . . ?
C5 C6 C7 C11 -175.6(5) . . . . ?
C9 C6 C7 C11 6.7(9) . . . . ?
C6 C7 C8 N3 -1.7(6) . . . . ?
C11 C7 C8 N3 174.9(5) . . . . ?
C6 C7 C8 C13 172.1(6) . . . . ?
C11 C7 C8 C13 -11.3(10) . . . . ?
C5 C6 C9 C10 78.7(8) . . . . ?
C7 C6 C9 C10 -104.0(7) . . . . ?
C8 C7 C11 C12 -94.9(8) . . . . ?
C6 C7 C11 C12 81.0(8) . . . . ?
N3 C8 C13 N4 126.1(6) . . . . ?
C7 C8 C13 N4 -47.0(10) . . . . ?
N3 C8 C13 C14 -51.5(10) . . . . ?
C7 C8 C13 C14 135.4(7) . . . . ?
N4 C13 C14 C15 -0.6(7) . . . . ?
C8 C13 C14 C15 177.2(6) . . . . ?
N4 C13 C14 C17 177.4(6) . . . . ?
C8 C13 C14 C17 -4.7(12) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C17 C14 C15 C16 -178.0(7) . . . . ?
C13 C14 C15 C19 -177.7(7) . . . . ?
C17 C14 C15 C19 4.3(12) . . . . ?
C14 C15 C16 N4 0.5(7) . . . . ?
C19 C15 C16 N4 178.3(6) . . . . ?
C14 C15 C16 C21 179.1(7) . . . . ?
C19 C15 C16 C21 -3.2(13) . . . . ?
C13 C14 C17 C18 -101.5(10) . . . . ?
C15 C14 C17 C18 76.2(11) . . . . ?
C16 C15 C19 C20 -80.0(9) . . . . ?
C14 C15 C19 C20 97.3(9) . . . . ?
N4 C16 C21 O1 -1.9(10) . . . . ?
C15 C16 C21 O1 179.6(7) . . . . ?
N4 C16 C21 O2 180.0(5) . . . . ?
C15 C16 C21 O2 1.5(11) . . . . ?
N2 C3 C24 C25 4.8(12) . . . . ?
C4 C3 C24 C25 -172.3(7) . . . . ?
N2 C3 C24 N5 175.8(6) . . . . ?
C4 C3 C24 N5 -1.2(10) . . . . ?
N5 C24 C25 C26 0.4(8) . . . . ?
C3 C24 C25 C26 172.4(7) . . . . ?
N5 C24 C25 C28 -179.0(8) . . . . ?
C3 C24 C25 C28 -7.0(14) . . . . ?
C24 C25 C26 C27 -0.3(9) . . . . ?
C28 C25 C26 C27 179.2(8) . . . . ?
C24 C25 C26 C30 177.4(8) . . . . ?
C28 C25 C26 C30 -3.2(14) . . . . ?
C25 C26 C27 N5 0.0(10) . . . . ?
C30 C26 C27 N5 -177.6(8) . . . . ?
C25 C26 C27 C32 -173.5(8) . . . . ?
C30 C26 C27 C32 8.8(15) . . . . ?
C24 C25 C28 C29 -79.3(11) . . . . ?
C26 C25 C28 C29 101.4(9) . . . . ?
C27 C26 C30 C31 88.8(11) . . . . ?
C25 C26 C30 C31 -88.4(12) . . . . ?
N5 C27 C32 N6 -113.3(8) . . . . ?
C26 C27 C32 N6 59.4(12) . . . . ?
N5 C27 C32 C33 60.3(14) . . . . ?
C26 C27 C32 C33 -127.0(11) . . . . ?
N6 C32 C33 C34 -5.2(12) . . . . ?
C27 C32 C33 C34 -179.3(9) . . . . ?
N6 C32 C33 C36 176.3(11) . . . . ?
C27 C32 C33 C36 2.1(18) . . . . ?
C32 C33 C34 C35 4.3(13) . . . . ?
C36 C33 C34 C35 -177.1(11) . . . . ?
C32 C33 C34 C38 167.6(10) . . . . ?
C36 C33 C34 C38 -14(2) . . . . ?
C32 C33 C34 C38A -151.1(11) . . . . ?
C36 C33 C34 C38A 27.5(17) . . . . ?
C33 C34 C35 N6 -1.9(11) . . . . ?
C38 C34 C35 N6 -167.6(7) . . . . ?
C38A C34 C35 N6 144.4(14) . . . . ?
C33 C34 C35 C40 -178.4(9) . . . . ?
C38 C34 C35 C40 15.9(16) . . . . ?
C38A C34 C35 C40 -32(2) . . . . ?
C32 C33 C36 C37 75.4(15) . . . . ?
C34 C33 C36 C37 -102.9(14) . . . . ?
C34 C35 C40 O3 175.4(10) . . . . ?
N6 C35 C40 O3 -0.8(11) . . . . ?
C34 C35 C40 O4 -2.3(14) . . . . ?
N6 C35 C40 O4 -178.6(5) . . . . ?
C3 C4 N1 C1 -1.7(8) . . . . ?
C3 C4 N1 C129 -177.7(5) . . . . ?
C2 C1 N1 C4 1.6(8) . . . . ?
C2 C1 N1 C129 177.5(5) . . . . ?
C4 C3 N2 C2 4.2(8) . . . . ?
C24 C3 N2 C2 -172.9(5) . . . . ?
C1 C2 N2 C3 -4.3(8) . . . . ?
C5 C2 N2 C3 176.5(5) . . . . ?
C7 C8 N3 C5 1.7(6) . . . . ?
C13 C8 N3 C5 -172.8(5) . . . . ?
C6 C5 N3 C8 -1.1(6) . . . . ?
C2 C5 N3 C8 175.8(5) . . . . ?
C14 C13 N4 C16 1.0(7) . . . . ?
C8 C13 N4 C16 -177.1(5) . . . . ?
C15 C16 N4 C13 -1.0(7) . . . . ?
C21 C16 N4 C13 -179.8(5) . . . . ?
C26 C27 N5 C24 0.2(9) . . . . ?
C32 C27 N5 C24 174.1(8) . . . . ?
C25 C24 N5 C27 -0.4(8) . . . . ?
C3 C24 N5 C27 -173.6(6) . . . . ?
C33 C32 N6 C35 4.0(9) . . . . ?
C27 C32 N6 C35 178.8(6) . . . . ?
C34 C35 N6 C32 -1.3(9) . . . . ?
C40 C35 N6 C32 176.1(6) . . . . ?
O1 C21 O2 C22 2.5(10) . . . . ?
C16 C21 O2 C22 -179.4(6) . . . . ?
C23 C22 O2 C21 168.8(6) . . . . ?
O3 C40 O4 C41 -6.4(10) . . . . ?
C35 C40 O4 C41 171.5(6) . . . . ?
C42 C41 O4 C40 -175.3(6) . . . . ?
C35 C34 C38 C39 -99.5(11) . . . . ?
C33 C34 C38 C39 98.8(15) . . . . ?
C35 C34 C38A C39A 108(2) . . . . ?
C33 C34 C38A C39A -106.1(19) . . . . ?
F6 C131 S2 O16 -60.7(6) . . . . ?
F4 C131 S2 O16 178.1(5) . . . . ?
F5 C131 S2 O16 55.8(6) . . . . ?
F6 C131 S2 O17 59.8(7) . . . . ?
F4 C131 S2 O17 -61.4(6) . . . . ?
F5 C131 S2 O17 176.3(6) . . . . ?
F6 C131 S2 O18 179.1(6) . . . . ?
F4 C131 S2 O18 57.9(6) . . . . ?
F5 C131 S2 O18 -64.3(7) . . . . ?
F1 C130 S1 O15 56.1(5) . . . . ?
F2 C130 S1 O15 -65.5(5) . . . . ?
F3 C130 S1 O15 175.9(4) . . . . ?
F1 C130 S1 O14 176.5(4) . . . . ?
F2 C130 S1 O14 54.9(5) . . . . ?
F3 C130 S1 O14 -63.7(4) . . . . ?
F1 C130 S1 O13 -64.3(5) . . . . ?
F2 C130 S1 O13 174.0(4) . . . . ?
F3 C130 S1 O13 55.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C22 H22B F6 0.99 2.51 3.131(8) 120.3 2_666 yes
C42 H42C F6 0.98 2.47 3.189(9) 129.8 1_554 yes
N4 H4A O11 0.88 2.10 2.955(6) 163.3 2_666 yes
N6 H6 O5 0.88 1.96 2.809(8) 162.3 . yes
C43 H43 O17 0.95 2.37 3.193(9) 145.4 1_554 yes
C65 H65A F2 0.99 2.50 3.183(8) 125.7 . yes
N10 H10 O3 0.88 2.07 2.923(8) 162.3 . yes
N12 H12 O9 0.88 2.02 2.866(7) 161.2 . yes
N16 H16 O7 0.88 2.07 2.936(6) 166.6 . yes
N18 H18 O1 0.88 2.00 2.860(6) 166.6 2_666 yes

_refine_diff_density_max         1.512
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_251014a_zhangz_licxotf_0m
_database_code_depnum_ccdc_archive 'CCDC 2517738'
loop_
_audit_author_name
_audit_author_address
Zhangzhan
;South Central Minzu University
China
;
_audit_update_record             
;
2025-12-20 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H63 F3 N6 O8 S'
_chemical_formula_weight         905.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   11.0234(7)
_cell_length_b                   14.6125(10)
_cell_length_c                   15.6272(10)
_cell_angle_alpha                107.660(3)
_cell_angle_beta                 97.768(3)
_cell_angle_gamma                90.951(3)
_cell_volume                     2372.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9761
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      57.05

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.787
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46599
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.610
_diffrn_reflns_theta_max         52.980
_diffrn_reflns_theta_full        52.980
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             8014
_reflns_number_gt                6652
_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. 
  
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+12.9817P] 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         8014
_refine_ls_number_parameters     640
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.1049
_refine_ls_wR_factor_ref         0.2573
_refine_ls_wR_factor_gt          0.2529
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.000
_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
C1 C 0.1595(7) 0.5177(6) 0.8975(6) 0.069(2) Uani 1 1 d . . . . .
H1A H 0.186725 0.463232 0.851478 0.104 Uiso 1 1 calc R U . . .
H1B H 0.069678 0.515381 0.889344 0.104 Uiso 1 1 calc R U . . .
H1C H 0.190696 0.514140 0.958152 0.104 Uiso 1 1 calc R U . . .
C2 C 0.2061(5) 0.6071(6) 0.8882(5) 0.0522(18) Uani 1 1 d . . . . .
H2A H 0.180474 0.662197 0.935603 0.063 Uiso 1 1 calc R U . . .
H2B H 0.171390 0.612377 0.828144 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3882(5) 0.5672(4) 0.8218(4) 0.0294(12) Uani 1 1 d . . . . .
C4 C 0.5218(4) 0.5758(4) 0.8393(3) 0.0240(11) Uani 1 1 d . . . . .
C5 C 0.6048(5) 0.6287(4) 0.9132(4) 0.0255(11) Uani 1 1 d . . . . .
C6 C 0.7224(5) 0.6120(3) 0.8887(3) 0.0250(11) Uani 1 1 d . . . . .
C7 C 0.7080(4) 0.5491(3) 0.8012(4) 0.0244(11) Uani 1 1 d . . . . .
C8 C 0.8055(5) 0.5100(4) 0.7460(4) 0.0266(11) Uani 1 1 d . . . . .
C9 C 0.8587(5) 0.4221(4) 0.7279(4) 0.0387(14) Uani 1 1 d . . . . .
C10 C 0.9618(5) 0.4298(4) 0.6856(4) 0.0382(14) Uani 1 1 d D . . . .
C11 C 0.9649(5) 0.5219(4) 0.6762(4) 0.0266(11) Uani 1 1 d . . . . .
C12 C 1.0504(4) 0.5754(3) 0.6432(3) 0.0237(11) Uani 1 1 d . . . . .
C13 C 1.1414(5) 0.5337(4) 0.5923(4) 0.0268(11) Uani 1 1 d . . . . .
H13 H 1.149758 0.466225 0.575327 0.032 Uiso 1 1 calc R U . . .
C16 C 0.8211(7) 0.3364(5) 0.7582(6) 0.060(2) Uani 1 1 d . . . . .
H16A H 0.731290 0.334418 0.758044 0.072 Uiso 1 1 calc R U . . .
H16B H 0.840422 0.276158 0.713544 0.072 Uiso 1 1 calc R U . . .
C17 C 0.8848(9) 0.3404(7) 0.8523(7) 0.081(3) Uani 1 1 d . . . . .
H17A H 0.973575 0.338256 0.851981 0.121 Uiso 1 1 calc R U . . .
H17B H 0.854692 0.285271 0.868432 0.121 Uiso 1 1 calc R U . . .
H17C H 0.867099 0.400227 0.896808 0.121 Uiso 1 1 calc R U . . .
C18 C 0.8431(5) 0.6548(4) 0.9467(4) 0.0356(13) Uani 1 1 d . . . . .
H18A H 0.907718 0.609713 0.928163 0.043 Uiso 1 1 calc R U . . .
H18B H 0.836480 0.661306 1.010768 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8826(6) 0.7531(5) 0.9403(5) 0.0496(17) Uani 1 1 d . . . . .
H19A H 0.895674 0.746562 0.877992 0.074 Uiso 1 1 calc R U . . .
H19B H 0.959094 0.777784 0.981771 0.074 Uiso 1 1 calc R U . . .
H19C H 0.818463 0.797970 0.957153 0.074 Uiso 1 1 calc R U . . .
C20 C 0.5782(5) 0.6920(4) 1.0043(4) 0.0303(12) Uani 1 1 d . . . . .
H20A H 0.504281 0.727178 0.994425 0.036 Uiso 1 1 calc R U . . .
H20B H 0.647737 0.740305 1.032131 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5577(6) 0.6375(5) 1.0705(4) 0.0454(16) Uani 1 1 d . . . . .
H21A H 0.485259 0.592844 1.045614 0.068 Uiso 1 1 calc R U . . .
H21B H 0.544944 0.683268 1.128588 0.068 Uiso 1 1 calc R U . . .
H21C H 0.629733 0.601394 1.079889 0.068 Uiso 1 1 calc R U . . .
C22 C 1.3131(5) 0.5475(4) 0.5138(4) 0.0371(14) Uani 1 1 d . . . . .
H22A H 1.388147 0.545849 0.554672 0.056 Uiso 1 1 calc R U . . .
H22B H 1.329840 0.585830 0.474545 0.056 Uiso 1 1 calc R U . . .
H22C H 1.285021 0.481775 0.476316 0.056 Uiso 1 1 calc R U . . .
C23 C 1.1156(5) 0.7270(4) 0.6406(3) 0.0284(12) Uani 1 1 d . . . . .
C24 C 1.2089(5) 0.6869(4) 0.5918(3) 0.0269(11) Uani 1 1 d . . . . .
H24 H 1.265654 0.726323 0.575885 0.032 Uiso 1 1 calc R U . . .
C25 C 1.0927(5) 0.8292(4) 0.6672(4) 0.0334(11) Uani 1 1 d D U . . .
C28 C 0.9874(5) 0.9543(4) 0.7306(3) 0.0313(10) Uani 1 1 d D U . . .
C29 C 0.8955(5) 1.0048(4) 0.7854(4) 0.0324(13) Uani 1 1 d . . . . .
C30 C 0.7953(6) 1.0529(4) 0.7635(4) 0.0388(14) Uani 1 1 d . . . . .
C31 C 0.7406(6) 1.0892(4) 0.8419(4) 0.0377(14) Uani 1 1 d . . . . .
C32 C 0.8102(5) 1.0620(4) 0.9094(4) 0.0345(13) Uani 1 1 d . . . . .
C33 C 0.8040(6) 1.0756(5) 1.0057(4) 0.0444(15) Uani 1 1 d . . . . .
C34 C 0.6266(6) 1.1450(5) 0.8498(5) 0.0536(19) Uani 1 1 d . . . . .
H34A H 0.611818 1.171432 0.798271 0.064 Uiso 1 1 calc R U . . .
H34B H 0.640707 1.199931 0.906455 0.064 Uiso 1 1 calc R U . . .
C35 C 0.5130(7) 1.0855(6) 0.8505(6) 0.075(3) Uani 1 1 d . . . . .
H35A H 0.503270 1.027122 0.797932 0.113 Uiso 1 1 calc R U . . .
H35B H 0.440793 1.123210 0.847416 0.113 Uiso 1 1 calc R U . . .
H35C H 0.521464 1.067538 0.906444 0.113 Uiso 1 1 calc R U . . .
C36 C 0.7484(7) 1.0568(5) 0.6691(4) 0.057(2) Uani 1 1 d . . . . .
H36A H 0.814827 1.040842 0.631257 0.068 Uiso 1 1 calc R U . . .
H36B H 0.726233 1.123126 0.672971 0.068 Uiso 1 1 calc R U . . .
C37 C 0.6367(12) 0.9874(7) 0.6232(6) 0.118(5) Uani 1 1 d . . . . .
H37A H 0.607076 0.995259 0.564039 0.177 Uiso 1 1 calc R U . . .
H37B H 0.571547 1.001253 0.661477 0.177 Uiso 1 1 calc R U . . .
H37C H 0.659741 0.921055 0.614824 0.177 Uiso 1 1 calc R U . . .
C42 C 0.6986(8) 1.1346(7) 1.1308(5) 0.074(3) Uani 1 1 d . . . . .
H42A H 0.709678 1.072659 1.143459 0.089 Uiso 1 1 calc R U . . .
H42B H 0.764308 1.181683 1.170015 0.089 Uiso 1 1 calc R U . . .
C43 C 0.5809(8) 1.1685(7) 1.1507(6) 0.075(3) Uani 1 1 d . . . . .
H43A H 0.516114 1.121866 1.111618 0.112 Uiso 1 1 calc R U . . .
H43B H 0.571142 1.230659 1.139570 0.112 Uiso 1 1 calc R U . . .
H43C H 0.574992 1.176113 1.214475 0.112 Uiso 1 1 calc R U . . .
C45 C 0.6688(6) 0.7813(5) 0.7418(5) 0.0530(17) Uani 1 1 d . . . . .
H45A H 0.596069 0.778155 0.697135 0.079 Uiso 1 1 calc R U . . .
H45B H 0.689406 0.848336 0.779038 0.079 Uiso 1 1 calc R U . . .
H45C H 0.651881 0.742741 0.780839 0.079 Uiso 1 1 calc R U . . .
N1 N 0.5859(4) 0.5277(3) 0.7717(3) 0.0236(9) Uani 1 1 d . . . . .
H1 H 0.553470 0.489246 0.718013 0.028 Uiso 1 1 calc R U . . .
N2 N 0.8718(4) 0.5693(3) 0.7155(3) 0.0227(9) Uani 1 1 d . . . . .
H2 H 0.856764 0.629488 0.720378 0.027 Uiso 1 1 calc R U . . .
N3 N 1.0380(4) 0.6709(3) 0.6657(3) 0.0255(9) Uani 1 1 d . . . . .
N4 N 1.2165(4) 0.5913(3) 0.5681(3) 0.0256(9) Uani 1 1 d . . . . .
N5 N 0.9959(4) 0.8579(3) 0.7123(3) 0.0274(9) Uani 1 1 d . U . . .
H5 H 0.946186 0.819620 0.727427 0.033 Uiso 1 1 calc R U . . .
N6 N 0.9028(4) 1.0103(3) 0.8735(3) 0.0326(11) Uani 1 1 d . . . . .
H6 H 0.958692 0.984433 0.903231 0.039 Uiso 1 1 calc R U . . .
O1 O 0.3280(3) 0.5293(3) 0.7478(3) 0.0429(11) Uani 1 1 d . . . . .
O2 O 0.3391(3) 0.6102(3) 0.8967(3) 0.0406(10) Uani 1 1 d . . . . .
O3 O 0.8774(4) 1.0474(4) 1.0544(3) 0.0623(15) Uani 1 1 d . . . . .
O4 O 0.7074(4) 1.1218(4) 1.0355(3) 0.0543(13) Uani 1 1 d . . . . .
O8 O 0.7689(3) 0.7447(3) 0.6960(2) 0.0314(8) Uani 1 1 d . . . . .
H8 H 0.747471 0.731298 0.639761 0.047 Uiso 1 1 calc R U . . .
C14 C 1.0588(6) 0.3547(4) 0.6654(4) 0.0259(14) Uani 0.828(8) 1 d D . P A 1
H14A H 1.140596 0.388226 0.674863 0.031 Uiso 0.828(8) 1 calc R U P A 1
H14B H 1.060678 0.316793 0.708314 0.031 Uiso 0.828(8) 1 calc R U P A 1
C15 C 1.0321(6) 0.2873(5) 0.5689(5) 0.0374(17) Uani 0.828(8) 1 d D . P A 1
H15A H 1.033259 0.324359 0.526163 0.056 Uiso 0.828(8) 1 calc R U P A 1
H15B H 0.951089 0.254052 0.559242 0.056 Uiso 0.828(8) 1 calc R U P A 1
H15C H 1.094659 0.239817 0.558797 0.056 Uiso 0.828(8) 1 calc R U P A 1
C26 C 1.1641(8) 0.9113(6) 0.6676(6) 0.0287(14) Uani 0.635(8) 1 d D U P B 1
C27 C 1.0931(9) 0.9894(6) 0.7049(6) 0.0300(15) Uani 0.635(8) 1 d D U P B 1
C38 C 1.1256(11) 1.0949(6) 0.7181(7) 0.0345(19) Uani 0.635(8) 1 d D U P B 1
H38A H 1.198377 1.099133 0.688351 0.041 Uiso 0.635(8) 1 calc R U P B 1
H38B H 1.056764 1.120996 0.687067 0.041 Uiso 0.635(8) 1 calc R U P B 1
C39 C 1.1524(10) 1.1569(7) 0.8152(7) 0.035(2) Uani 0.635(8) 1 d D U P B 1
H39A H 1.179157 1.222064 0.817778 0.052 Uiso 0.635(8) 1 calc R U P B 1
H39B H 1.217425 1.129827 0.847698 0.052 Uiso 0.635(8) 1 calc R U P B 1
H39C H 1.078078 1.159285 0.843714 0.052 Uiso 0.635(8) 1 calc R U P B 1
C40 C 1.2823(9) 0.9166(7) 0.6320(6) 0.0323(16) Uani 0.635(8) 1 d D U P B 1
H40A H 1.333863 0.865787 0.644174 0.039 Uiso 0.635(8) 1 calc R U P B 1
H40B H 1.326223 0.979458 0.665946 0.039 Uiso 0.635(8) 1 calc R U P B 1
C41 C 1.2690(8) 0.9050(6) 0.5309(6) 0.033(2) Uani 0.635(8) 1 d D U P B 1
H41A H 1.226204 0.842726 0.496396 0.049 Uiso 0.635(8) 1 calc R U P B 1
H41B H 1.350405 0.907968 0.513025 0.049 Uiso 0.635(8) 1 calc R U P B 1
H41C H 1.221645 0.956840 0.518353 0.049 Uiso 0.635(8) 1 calc R U P B 1
C44 C 0.5854(6) 0.7588(5) 0.3842(5) 0.0463(16) Uani 1 1 d . U . C 1
F1 F 0.6470(4) 0.7100(3) 0.3203(3) 0.0644(12) Uani 1 1 d . . . C 1
F2 F 0.4787(5) 0.7748(4) 0.3457(4) 0.0983(19) Uani 1 1 d . . . C 1
F3 F 0.6485(5) 0.8423(3) 0.4252(3) 0.0780(14) Uani 1 1 d . . . C 1
O5 O 0.5099(3) 0.6020(3) 0.4082(2) 0.0355(9) Uani 1 1 d . . . C 1
O6 O 0.4920(4) 0.7501(3) 0.5265(3) 0.0450(10) Uani 1 1 d . . . C 1
O7 O 0.6911(3) 0.6875(3) 0.5060(3) 0.0355(9) Uani 1 1 d . . . C 1
S01 S 0.56718(11) 0.69272(9) 0.46606(8) 0.0257(3) Uani 1 1 d . . . C 1
C14A C 0.999(2) 0.3461(17) 0.6042(15) 0.0259(14) Uani 0.172(8) 1 d D . P A 2
H14C H 0.937202 0.290817 0.584841 0.031 Uiso 0.172(8) 1 calc R U P A 2
H14D H 1.007257 0.368759 0.551535 0.031 Uiso 0.172(8) 1 calc R U P A 2
C15A C 1.122(2) 0.320(2) 0.645(2) 0.0374(17) Uani 0.172(8) 1 d D . P A 2
H15D H 1.146143 0.259904 0.603913 0.056 Uiso 0.172(8) 1 calc R U P A 2
H15E H 1.114197 0.310313 0.703761 0.056 Uiso 0.172(8) 1 calc R U P A 2
H15F H 1.184220 0.371479 0.653983 0.056 Uiso 0.172(8) 1 calc R U P A 2
C26A C 1.1194(15) 0.9079(9) 0.6361(10) 0.0307(17) Uani 0.365(8) 1 d D U P B 2
C27A C 1.0555(15) 0.9875(9) 0.6797(10) 0.0310(18) Uani 0.365(8) 1 d D U P B 2
C38A C 1.0790(18) 1.0926(10) 0.6876(11) 0.033(2) Uani 0.365(8) 1 d D U P B 2
H38C H 1.120646 1.096847 0.636511 0.039 Uiso 0.365(8) 1 calc R U P B 2
H38D H 0.999536 1.122640 0.682879 0.039 Uiso 0.365(8) 1 calc R U P B 2
C39A C 1.1568(18) 1.1475(13) 0.7758(12) 0.035(2) Uani 0.365(8) 1 d D U P B 2
H39D H 1.175353 1.213356 0.775916 0.052 Uiso 0.365(8) 1 calc R U P B 2
H39E H 1.233428 1.115669 0.782601 0.052 Uiso 0.365(8) 1 calc R U P B 2
H39F H 1.112172 1.149228 0.826403 0.052 Uiso 0.365(8) 1 calc R U P B 2
C40A C 1.2123(13) 0.9121(11) 0.5751(10) 0.031(2) Uani 0.365(8) 1 d D U P B 2
H40C H 1.190305 0.960947 0.544470 0.038 Uiso 0.365(8) 1 calc R U P B 2
H40D H 1.210346 0.848960 0.527748 0.038 Uiso 0.365(8) 1 calc R U P B 2
C41A C 1.3399(14) 0.9368(13) 0.6268(11) 0.038(3) Uani 0.365(8) 1 d D U P B 2
H41D H 1.359252 0.892061 0.661733 0.057 Uiso 0.365(8) 1 calc R U P B 2
H41E H 1.344963 1.002714 0.668373 0.057 Uiso 0.365(8) 1 calc R U P B 2
H41F H 1.398740 0.931864 0.584122 0.057 Uiso 0.365(8) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.451(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O2 1.453(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O1 1.215(6) . ?
C3 O2 1.340(6) . ?
C3 C4 1.458(7) . ?
C4 N1 1.370(6) . ?
C4 C5 1.385(7) . ?
C5 C6 1.406(7) . ?
C5 C20 1.514(7) . ?
C6 C7 1.384(7) . ?
C6 C18 1.512(7) . ?
C7 N1 1.360(6) . ?
C7 C8 1.482(7) . ?
C8 N2 1.355(6) . ?
C8 C9 1.387(8) . ?
C9 C10 1.408(8) . ?
C9 C16 1.535(9) . ?
C10 C11 1.398(8) . ?
C10 C14 1.538(8) . ?
C10 C14A 1.578(19) . ?
C11 N2 1.359(6) . ?
C11 C12 1.455(7) . ?
C12 N3 1.346(6) . ?
C12 C13 1.397(7) . ?
C13 N4 1.339(7) . ?
C13 H13 0.9500 . ?
C16 C17 1.525(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.530(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.520(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N4 1.484(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N3 1.349(7) . ?
C23 C24 1.394(7) . ?
C23 C25 1.459(7) . ?
C24 N4 1.339(7) . ?
C24 H24 0.9500 . ?
C25 N5 1.360(7) . ?
C25 C26A 1.420(13) . ?
C25 C26 1.422(9) . ?
C28 C27A 1.348(13) . ?
C28 N5 1.357(7) . ?
C28 C27 1.420(10) . ?
C28 C29 1.477(8) . ?
C29 N6 1.346(7) . ?
C29 C30 1.379(8) . ?
C30 C31 1.401(8) . ?
C30 C36 1.514(8) . ?
C31 C32 1.381(8) . ?
C31 C34 1.508(8) . ?
C32 N6 1.360(7) . ?
C32 C33 1.469(9) . ?
C33 O3 1.198(8) . ?
C33 O4 1.332(7) . ?
C34 C35 1.516(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.529(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C42 C43 1.437(11) . ?
C42 O4 1.461(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 O8 1.420(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
O8 H8 0.8400 . ?
C14 C15 1.518(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C26 C27 1.417(10) . ?
C26 C40 1.494(12) . ?
C27 C38 1.521(10) . ?
C38 C39 1.499(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.522(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C44 F2 1.305(8) . ?
C44 F1 1.318(8) . ?
C44 F3 1.327(8) . ?
C44 S01 1.850(6) . ?
O5 S01 1.437(4) . ?
O6 S01 1.427(4) . ?
O7 S01 1.437(4) . ?
C14A C15A 1.53(2) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C26A C27A 1.411(14) . ?
C26A C40A 1.502(15) . ?
C27A C38A 1.518(14) . ?
C38A C39A 1.505(17) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A C41A 1.504(16) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 O2 110.2(6) . . ?
C1 C2 H2A 109.6 . . ?
O2 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
O2 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O1 C3 O2 123.7(5) . . ?
O1 C3 C4 124.5(5) . . ?
O2 C3 C4 111.7(4) . . ?
N1 C4 C5 108.4(4) . . ?
N1 C4 C3 118.8(4) . . ?
C5 C4 C3 132.7(5) . . ?
C4 C5 C6 106.8(4) . . ?
C4 C5 C20 128.1(5) . . ?
C6 C5 C20 125.1(5) . . ?
C7 C6 C5 107.5(4) . . ?
C7 C6 C18 125.9(5) . . ?
C5 C6 C18 126.6(5) . . ?
N1 C7 C6 108.4(4) . . ?
N1 C7 C8 124.1(5) . . ?
C6 C7 C8 127.6(5) . . ?
N2 C8 C9 108.3(4) . . ?
N2 C8 C7 119.6(4) . . ?
C9 C8 C7 131.4(5) . . ?
C8 C9 C10 107.3(5) . . ?
C8 C9 C16 126.2(5) . . ?
C10 C9 C16 126.2(5) . . ?
C11 C10 C9 106.6(5) . . ?
C11 C10 C14 127.6(5) . . ?
C9 C10 C14 125.4(5) . . ?
C11 C10 C14A 116.1(12) . . ?
C9 C10 C14A 123.2(11) . . ?
N2 C11 C10 108.0(4) . . ?
N2 C11 C12 118.0(4) . . ?
C10 C11 C12 133.7(5) . . ?
N3 C12 C13 120.4(5) . . ?
N3 C12 C11 115.5(4) . . ?
C13 C12 C11 124.1(5) . . ?
N4 C13 C12 118.3(5) . . ?
N4 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C17 C16 C9 113.5(6) . . ?
C17 C16 H16A 108.9 . . ?
C9 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C9 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C18 C19 114.0(5) . . ?
C6 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C6 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C20 C21 114.1(5) . . ?
C5 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
C5 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 120.5(5) . . ?
N3 C23 C25 115.3(5) . . ?
C24 C23 C25 124.2(5) . . ?
N4 C24 C23 118.2(5) . . ?
N4 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
N5 C25 C26A 103.1(7) . . ?
N5 C25 C26 109.6(5) . . ?
N5 C25 C23 117.9(5) . . ?
C26A C25 C23 135.7(7) . . ?
C26 C25 C23 131.8(6) . . ?
C27A C28 N5 110.1(7) . . ?
N5 C28 C27 106.6(5) . . ?
C27A C28 C29 128.1(7) . . ?
N5 C28 C29 120.8(5) . . ?
C27 C28 C29 131.3(5) . . ?
N6 C29 C30 108.2(5) . . ?
N6 C29 C28 120.4(5) . . ?
C30 C29 C28 131.4(5) . . ?
C29 C30 C31 107.6(5) . . ?
C29 C30 C36 125.1(6) . . ?
C31 C30 C36 127.1(6) . . ?
C32 C31 C30 106.3(5) . . ?
C32 C31 C34 127.2(6) . . ?
C30 C31 C34 126.5(6) . . ?
N6 C32 C31 108.5(5) . . ?
N6 C32 C33 116.9(5) . . ?
C31 C32 C33 134.6(5) . . ?
O3 C33 O4 121.8(6) . . ?
O3 C33 C32 124.2(6) . . ?
O4 C33 C32 114.0(5) . . ?
C31 C34 C35 113.7(6) . . ?
C31 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C31 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 C37 112.7(7) . . ?
C30 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C30 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C42 O4 109.8(6) . . ?
C43 C42 H42A 109.7 . . ?
O4 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
O4 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O8 C45 H45A 109.5 . . ?
O8 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O8 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C7 N1 C4 108.9(4) . . ?
C7 N1 H1 125.5 . . ?
C4 N1 H1 125.5 . . ?
C8 N2 C11 109.8(4) . . ?
C8 N2 H2 125.1 . . ?
C11 N2 H2 125.1 . . ?
C12 N3 C23 119.8(4) . . ?
C24 N4 C13 122.7(4) . . ?
C24 N4 C22 118.8(4) . . ?
C13 N4 C22 118.6(4) . . ?
C28 N5 C25 110.0(4) . . ?
C28 N5 H5 125.0 . . ?
C25 N5 H5 125.0 . . ?
C29 N6 C32 109.3(5) . . ?
C29 N6 H6 125.3 . . ?
C32 N6 H6 125.3 . . ?
C3 O2 C2 117.1(4) . . ?
C33 O4 C42 114.7(5) . . ?
C45 O8 H8 109.5 . . ?
C15 C14 C10 111.7(5) . . ?
C15 C14 H14A 109.3 . . ?
C10 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C10 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C27 C26 C25 103.9(6) . . ?
C27 C26 C40 126.6(7) . . ?
C25 C26 C40 129.4(7) . . ?
C26 C27 C28 109.2(6) . . ?
C26 C27 C38 125.9(8) . . ?
C28 C27 C38 124.9(7) . . ?
C39 C38 C27 114.8(8) . . ?
C39 C38 H38A 108.6 . . ?
C27 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C27 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C40 C41 114.8(8) . . ?
C26 C40 H40A 108.6 . . ?
C41 C40 H40A 108.6 . . ?
C26 C40 H40B 108.6 . . ?
C41 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F2 C44 F1 108.4(6) . . ?
F2 C44 F3 109.0(6) . . ?
F1 C44 F3 106.6(6) . . ?
F2 C44 S01 110.8(5) . . ?
F1 C44 S01 111.1(4) . . ?
F3 C44 S01 110.9(5) . . ?
O6 S01 O7 115.1(3) . . ?
O6 S01 O5 114.9(2) . . ?
O7 S01 O5 114.2(2) . . ?
O6 S01 C44 104.8(3) . . ?
O7 S01 C44 103.3(3) . . ?
O5 S01 C44 102.4(3) . . ?
C15A C14A C10 102.6(17) . . ?
C15A C14A H14C 111.2 . . ?
C10 C14A H14C 111.2 . . ?
C15A C14A H14D 111.2 . . ?
C10 C14A H14D 111.2 . . ?
H14C C14A H14D 109.2 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C27A C26A C25 109.4(9) . . ?
C27A C26A C40A 123.9(11) . . ?
C25 C26A C40A 126.3(11) . . ?
C28 C27A C26A 104.6(10) . . ?
C28 C27A C38A 125.5(11) . . ?
C26A C27A C38A 128.3(12) . . ?
C39A C38A C27A 112.2(13) . . ?
C39A C38A H38C 109.2 . . ?
C27A C38A H38C 109.2 . . ?
C39A C38A H38D 109.2 . . ?
C27A C38A H38D 109.2 . . ?
H38C C38A H38D 107.9 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C26A C40A C41A 111.9(13) . . ?
C26A C40A H40C 109.2 . . ?
C41A C40A H40C 109.2 . . ?
C26A C40A H40D 109.2 . . ?
C41A C40A H40D 109.2 . . ?
H40C C40A H40D 107.9 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?

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
O1 C3 C4 N1 -9.1(8) . . . . ?
O2 C3 C4 N1 173.7(4) . . . . ?
O1 C3 C4 C5 167.7(6) . . . . ?
O2 C3 C4 C5 -9.4(8) . . . . ?
N1 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 C6 -176.7(5) . . . . ?
N1 C4 C5 C20 -179.0(5) . . . . ?
C3 C4 C5 C20 3.9(9) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C20 C5 C6 C7 178.8(5) . . . . ?
C4 C5 C6 C18 179.4(5) . . . . ?
C20 C5 C6 C18 -1.2(8) . . . . ?
C5 C6 C7 N1 0.5(6) . . . . ?
C18 C6 C7 N1 -179.4(5) . . . . ?
C5 C6 C7 C8 -179.8(5) . . . . ?
C18 C6 C7 C8 0.2(9) . . . . ?
N1 C7 C8 N2 110.6(6) . . . . ?
C6 C7 C8 N2 -69.1(7) . . . . ?
N1 C7 C8 C9 -80.4(8) . . . . ?
C6 C7 C8 C9 99.9(8) . . . . ?
N2 C8 C9 C10 0.6(7) . . . . ?
C7 C8 C9 C10 -169.3(6) . . . . ?
N2 C8 C9 C16 174.2(6) . . . . ?
C7 C8 C9 C16 4.2(11) . . . . ?
C8 C9 C10 C11 -2.3(7) . . . . ?
C16 C9 C10 C11 -175.9(7) . . . . ?
C8 C9 C10 C14 171.0(6) . . . . ?
C16 C9 C10 C14 -2.5(11) . . . . ?
C8 C9 C10 C14A -140.4(12) . . . . ?
C16 C9 C10 C14A 46.0(15) . . . . ?
C9 C10 C11 N2 3.1(7) . . . . ?
C14 C10 C11 N2 -170.0(6) . . . . ?
C14A C10 C11 N2 144.6(11) . . . . ?
C9 C10 C11 C12 175.9(6) . . . . ?
C14 C10 C11 C12 2.8(11) . . . . ?
C14A C10 C11 C12 -42.6(13) . . . . ?
N2 C11 C12 N3 8.3(7) . . . . ?
C10 C11 C12 N3 -163.9(6) . . . . ?
N2 C11 C12 C13 -172.3(5) . . . . ?
C10 C11 C12 C13 15.5(10) . . . . ?
N3 C12 C13 N4 1.1(7) . . . . ?
C11 C12 C13 N4 -178.3(5) . . . . ?
C8 C9 C16 C17 -87.2(8) . . . . ?
C10 C9 C16 C17 85.1(9) . . . . ?
C7 C6 C18 C19 93.4(6) . . . . ?
C5 C6 C18 C19 -86.5(7) . . . . ?
C4 C5 C20 C21 82.5(7) . . . . ?
C6 C5 C20 C21 -96.8(6) . . . . ?
N3 C23 C24 N4 2.3(8) . . . . ?
C25 C23 C24 N4 -177.0(5) . . . . ?
N3 C23 C25 N5 -1.2(7) . . . . ?
C24 C23 C25 N5 178.0(5) . . . . ?
N3 C23 C25 C26A -156.6(12) . . . . ?
C24 C23 C25 C26A 22.7(15) . . . . ?
N3 C23 C25 C26 167.6(7) . . . . ?
C24 C23 C25 C26 -13.1(11) . . . . ?
C27A C28 C29 N6 -127.3(11) . . . . ?
N5 C28 C29 N6 65.7(7) . . . . ?
C27 C28 C29 N6 -99.3(8) . . . . ?
C27A C28 C29 C30 51.8(14) . . . . ?
N5 C28 C29 C30 -115.2(7) . . . . ?
C27 C28 C29 C30 79.8(10) . . . . ?
N6 C29 C30 C31 0.3(7) . . . . ?
C28 C29 C30 C31 -178.9(6) . . . . ?
N6 C29 C30 C36 -174.6(6) . . . . ?
C28 C29 C30 C36 6.2(11) . . . . ?
C29 C30 C31 C32 0.2(7) . . . . ?
C36 C30 C31 C32 175.0(6) . . . . ?
C29 C30 C31 C34 -178.6(6) . . . . ?
C36 C30 C31 C34 -3.8(11) . . . . ?
C30 C31 C32 N6 -0.7(7) . . . . ?
C34 C31 C32 N6 178.1(6) . . . . ?
C30 C31 C32 C33 -179.7(7) . . . . ?
C34 C31 C32 C33 -1.0(12) . . . . ?
N6 C32 C33 O3 3.0(10) . . . . ?
C31 C32 C33 O3 -178.0(7) . . . . ?
N6 C32 C33 O4 -176.3(5) . . . . ?
C31 C32 C33 O4 2.8(11) . . . . ?
C32 C31 C34 C35 -76.3(8) . . . . ?
C30 C31 C34 C35 102.3(8) . . . . ?
C29 C30 C36 C37 101.0(9) . . . . ?
C31 C30 C36 C37 -72.9(9) . . . . ?
C6 C7 N1 C4 -0.2(6) . . . . ?
C8 C7 N1 C4 -179.9(5) . . . . ?
C5 C4 N1 C7 -0.1(6) . . . . ?
C3 C4 N1 C7 177.4(4) . . . . ?
C9 C8 N2 C11 1.4(6) . . . . ?
C7 C8 N2 C11 172.7(5) . . . . ?
C10 C11 N2 C8 -2.8(6) . . . . ?
C12 C11 N2 C8 -176.9(4) . . . . ?
C13 C12 N3 C23 -1.5(7) . . . . ?
C11 C12 N3 C23 178.0(5) . . . . ?
C24 C23 N3 C12 -0.2(7) . . . . ?
C25 C23 N3 C12 179.1(5) . . . . ?
C23 C24 N4 C13 -2.7(8) . . . . ?
C23 C24 N4 C22 178.2(5) . . . . ?
C12 C13 N4 C24 1.0(7) . . . . ?
C12 C13 N4 C22 -179.8(5) . . . . ?
C27A C28 N5 C25 15.6(10) . . . . ?
C27 C28 N5 C25 -7.0(7) . . . . ?
C29 C28 N5 C25 -175.3(5) . . . . ?
C26A C25 N5 C28 -16.7(9) . . . . ?
C26 C25 N5 C28 9.6(7) . . . . ?
C23 C25 N5 C28 -179.3(5) . . . . ?
C30 C29 N6 C32 -0.7(7) . . . . ?
C28 C29 N6 C32 178.5(5) . . . . ?
C31 C32 N6 C29 0.9(7) . . . . ?
C33 C32 N6 C29 -179.9(5) . . . . ?
O1 C3 O2 C2 2.5(9) . . . . ?
C4 C3 O2 C2 179.7(5) . . . . ?
C1 C2 O2 C3 84.5(7) . . . . ?
O3 C33 O4 C42 -0.2(10) . . . . ?
C32 C33 O4 C42 179.1(7) . . . . ?
C43 C42 O4 C33 -169.3(7) . . . . ?
C11 C10 C14 C15 -92.0(8) . . . . ?
C9 C10 C14 C15 96.1(8) . . . . ?
N5 C25 C26 C27 -7.9(8) . . . . ?
C23 C25 C26 C27 -177.4(7) . . . . ?
N5 C25 C26 C40 175.9(8) . . . . ?
C23 C25 C26 C40 6.4(15) . . . . ?
C25 C26 C27 C28 3.6(9) . . . . ?
C40 C26 C27 C28 179.9(9) . . . . ?
C25 C26 C27 C38 -178.1(8) . . . . ?
C40 C26 C27 C38 -1.7(15) . . . . ?
N5 C28 C27 C26 1.9(9) . . . . ?
C29 C28 C27 C26 168.5(7) . . . . ?
N5 C28 C27 C38 -176.5(8) . . . . ?
C29 C28 C27 C38 -9.9(13) . . . . ?
C26 C27 C38 C39 -113.6(11) . . . . ?
C28 C27 C38 C39 64.5(13) . . . . ?
C27 C26 C40 C41 -91.3(11) . . . . ?
C25 C26 C40 C41 84.1(12) . . . . ?
F2 C44 S01 O6 -55.3(6) . . . . ?
F1 C44 S01 O6 -175.8(5) . . . . ?
F3 C44 S01 O6 65.8(5) . . . . ?
F2 C44 S01 O7 -176.1(5) . . . . ?
F1 C44 S01 O7 63.3(5) . . . . ?
F3 C44 S01 O7 -55.0(5) . . . . ?
F2 C44 S01 O5 64.9(6) . . . . ?
F1 C44 S01 O5 -55.6(5) . . . . ?
F3 C44 S01 O5 -173.9(4) . . . . ?
C11 C10 C14A C15A 110.3(19) . . . . ?
C9 C10 C14A C15A -115.2(19) . . . . ?
N5 C25 C26A C27A 12.3(14) . . . . ?
C23 C25 C26A C27A 170.1(10) . . . . ?
N5 C25 C26A C40A -174.6(14) . . . . ?
C23 C25 C26A C40A -17(2) . . . . ?
N5 C28 C27A C26A -6.9(15) . . . . ?
C29 C28 C27A C26A -175.0(9) . . . . ?
N5 C28 C27A C38A -173.7(13) . . . . ?
C29 C28 C27A C38A 18(2) . . . . ?
C25 C26A C27A C28 -3.6(17) . . . . ?
C40A C26A C27A C28 -176.9(14) . . . . ?
C25 C26A C27A C38A 162.7(15) . . . . ?
C40A C26A C27A C38A -11(3) . . . . ?
C28 C27A C38A C39A 68(2) . . . . ?
C26A C27A C38A C39A -96(2) . . . . ?
C27A C26A C40A C41A 90.5(19) . . . . ?
C25 C26A C40A C41A -81.7(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8 O7^a 0.84 2.00 2.835(5) 174.7 . yes
N6 H6 O3 0.88 1.95 2.785(6) 157.3 2_777 yes

_refine_diff_density_max         0.841
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_230322q_0m
_database_code_depnum_ccdc_archive 'CCDC 2489938'
loop_
_audit_author_name
_audit_author_address
Zhan
;South Central Minzu University
China
;
_audit_update_record             
;
2025-09-20 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_audit_creation_date             2023-03-29
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C43 H59 N6 O4), 4(C4 H10 O), 2.651(C F3 O3 S), C43.349 H59 F1.048 N6 O5.048 S0.349'
_chemical_formula_sum            'C148 H217 F9 N18 O25 S3'
_chemical_formula_weight         2915.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   31.191(3)
_cell_length_b                   13.3642(13)
_cell_length_c                   42.964(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.582(4)
_cell_angle_gamma                90
_cell_volume                     16766(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      46.73
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.7498
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            175485
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        49.872
_diffrn_reflns_theta_max         49.872
_diffrn_reflns_theta_min         1.316
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'Profile data from θ/2θ scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15302
_reflns_number_total             25763
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_molecular_graphics    
'Bruker SHELXTL Bruker-AXS, Madison WI and local programs'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2191
_refine_ls_number_reflns         25763
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0878
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1738P)²+3.7667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2469
_refine_ls_wR_factor_ref         0.2874
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 C42A-C43A = C42B-C43B 
 1.51 with sigma of 0.01 
 C40B-O4B = C40C-O4C 
 1.42 with sigma of 0.01 
 C40B-C41B = C40C-C41C 
 1.51 with sigma of 0.01 
 C39B-C34B = C39C-C34C 
 1.51 with sigma of 0.01 
 C37B-C33B = C38B-C37B 
 1.51 with sigma of 0.01 
 C2A-O1A = C44-O9 
 1.42 with sigma of 0.01 
 O4A-C42A = O5-C42B 
 1.42 with sigma of 0.01 
 C36B-C35B = C35B-C32B 
 1.51 with sigma of 0.01 
 O3B-O4B \\sim O10-O4C 
 with sigma of 0.04 
 C39B-O4B \\sim C39C-O4C 
 with sigma of 0.02 
 C39B-O3B \\sim C39C-O10 
 with sigma of 0.02 
 O3B-C34C \\sim O10-C34C 
 with sigma of 0.04 
 C41B-O4B \\sim C41C-O4C 
 with sigma of 0.04 
 C34B-O3B \\sim C34B-O10 
 with sigma of 0.04 
 C34B-O4B \\sim C34B-O4C 
 with sigma of 0.04 
 O4B-C34C \\sim O4C-C34C 
 with sigma of 0.04 
 C39B-C40B \\sim C39C-C40C 
 with sigma of 0.04 
 C33B-C39B \\sim C33C-C39B 
 with sigma of 0.04 
 C34B-C39B \\sim C34C-C39B 
 with sigma of 0.02 
 C39B-C34C \\sim C39C-C34C 
 with sigma of 0.02 
 C34B-C39B \\sim C34B-C39C 
 with sigma of 0.02 
 C16B-C17B \\sim C16C-C17C 
 with sigma of 0.02 
 C12B-C17B \\sim C12C-C17C 
 with sigma of 0.04 
 C34B-C37B \\sim C34C-C37C 
 with sigma of 0.04 
 C32B-C37B \\sim C32C-C37C 
 with sigma of 0.04 
 C3A-O1A \\sim C3A-O9 
 with sigma of 0.02 
 C33B-C37B \\sim C33C-C37C 
 with sigma of 0.02 
 C37B-C38B \\sim C37C-C38C 
 with sigma of 0.02 
 C1A-O1A \\sim C1F-O9 
 with sigma of 0.04 
 O4A-C43A \\sim O5-C43B 
 with sigma of 0.02 
 C41A-O4A \\sim C41A-O5 
 with sigma of 0.02 
 C41A-C42A \\sim C41A-C42B 
 with sigma of 0.04 
 C41A-C43A \\sim C41A-C43B 
 with sigma of 0.04 
 F2C-F3C \\sim F2-F3 
 with sigma of 0.04 
 F1C-S1C \\sim F1-S1 
 with sigma of 0.04 
 C1C-F1C \\sim C43-F1 
 with sigma of 0.02 
 C1C-F2C \\sim C43-F2 
 with sigma of 0.02 
 C1C-F3C \\sim C43-F3 
 with sigma of 0.02 
 C1C-S1C \\sim C43-S1 
 with sigma of 0.02 
 O1C-O3C \\sim O6-O8 
 with sigma of 0.04 
 O2C-O3C \\sim O7-O8 
 with sigma of 0.04 
 O1C-S1C \\sim O6-S1 
 with sigma of 0.02 
 F1C-F3C \\sim F1-F3 
 with sigma of 0.04 
 O2C-S1C \\sim O7-S1 
 with sigma of 0.02 
 O3C-S1C \\sim O8-S1 
 with sigma of 0.02 
 F2C-S1C \\sim F2-S1 
 with sigma of 0.04 
 F3C-S1C \\sim F3-S1 
 with sigma of 0.04 
 O1C-O2C \\sim O6-O7 
 with sigma of 0.04 
 C1C-O1C \\sim C43-O6 
 with sigma of 0.04 
 C1C-O2C \\sim C43-O7 
 with sigma of 0.04 
 C1C-O3C \\sim C43-O8 
 with sigma of 0.04 
 F1C-F2C \\sim F1-F2 
 with sigma of 0.04 
 C1A-C2A \\sim C1F-C44 
 with sigma of 0.02 
 C2A-C3A \\sim C44-C3A 
 with sigma of 0.04 
 C26B-C31B \\sim C26B-C31C 
 with sigma of 0.02 
 C31B-C32B \\sim C31C-C32C 
 with sigma of 0.02 
 C31B-N6B \\sim C31C-N6B 
 with sigma of 0.02 
 C32B-C33B \\sim C32C-C33C 
 with sigma of 0.02 
 C32B-C35B \\sim C32C-C35C 
 with sigma of 0.02 
 C33B-C35B \\sim C33C-C35C 
 with sigma of 0.04 
 C33B-C34B \\sim C33C-C34C 
 with sigma of 0.02 
 C34B-N6B \\sim C34C-N6B 
 with sigma of 0.02 
 C32B-C36B \\sim C32C-C36C 
 with sigma of 0.04 
 C32B-N6B \\sim C32C-N6B 
 with sigma of 0.04 
 C35B-C36B \\sim C35C-C36C 
 with sigma of 0.02 
 C33B-C38B \\sim C33C-C38C 
 with sigma of 0.04 
 C33B-N6B \\sim C33C-N6B 
 with sigma of 0.04 
 C26B-C32B \\sim C26B-C32C 
 with sigma of 0.04 
 C31B-C33B \\sim C31C-C33C 
 with sigma of 0.04 
 C31B-C35B \\sim C31C-C35C 
 with sigma of 0.04 
 C32B-C34B \\sim C32C-C34C 
 with sigma of 0.04 
 C11B-C13B \\sim C11C-C13C 
 with sigma of 0.04 
 C11B-C16B \\sim C11C-C16C 
 with sigma of 0.04 
 C10B-C12B \\sim C10C-C12C 
 with sigma of 0.04 
 C7B-C10B \\sim C7B-C10C 
 with sigma of 0.02 
 C10B-C11B \\sim C10C-C11C 
 with sigma of 0.02 
 C10B-N2B \\sim C10C-N2B 
 with sigma of 0.02 
 C7B-C11B \\sim C7B-C11C 
 with sigma of 0.04 
 C12B-N2B \\sim C12C-N2B 
 with sigma of 0.04 
 C10B-C14B \\sim C10C-C14C 
 with sigma of 0.04 
 C11B-C15B \\sim C11C-C15C 
 with sigma of 0.04 
 C11B-N2B \\sim C11C-N2B 
 with sigma of 0.04 
 C11B-C12B \\sim C11C-C12C 
 with sigma of 0.02 
 C11B-C14B \\sim C11C-C14C 
 with sigma of 0.02 
 C12B-C14B \\sim C12C-C14C 
 with sigma of 0.04 
 C12B-C18B \\sim C12C-C18B 
 with sigma of 0.04 
 C12B-C13B \\sim C12C-C13C 
 with sigma of 0.02 
 C13B-C16B \\sim C13C-C16C 
 with sigma of 0.04 
 C12B-C16B \\sim C12C-C16C 
 with sigma of 0.02 
 C13B-C18B \\sim C13C-C18B 
 with sigma of 0.02 
 C13B-N2B \\sim C13C-N2B 
 with sigma of 0.02 
 C14B-C15B \\sim C14C-C15C 
 with sigma of 0.02 
 F1D-F3D \\sim F4-F6 
 with sigma of 0.04 
 F2D-S1D \\sim F5-S1D 
 with sigma of 0.04 
 C1D-F1D \\sim C45-F4 
 with sigma of 0.02 
 F1D-F2D \\sim F4-F5 
 with sigma of 0.04 
 C1D-F2D \\sim C45-F5 
 with sigma of 0.02 
 F1D-S1D \\sim F4-S1D 
 with sigma of 0.04 
 C1D-F3D \\sim C45-F6 
 with sigma of 0.02 
 C1D-S1D \\sim C45-S1D 
 with sigma of 0.02 
 F2D-F3D \\sim F5-F6 
 with sigma of 0.04 
 F3D-S1D \\sim F6-S1D 
 with sigma of 0.04 
3. Uiso/Uaniso restraints and constraints 
Uanis(O4C) \\sim Ueq, Uanis(O4B) \\sim Ueq, Uanis(C17B) \\sim Ueq: with sigma 
of 0.01 and sigma for terminal atoms of 0.02 
Uanis(C39B) \\sim Ueq, Uanis(C39C) \\sim Ueq: with sigma of 0.01 and sigma for 
terminal atoms of 0.02 
Uanis(C42A) \\sim Ueq, Uanis(C42B) \\sim Ueq, Uanis(C43A) \\sim Ueq, 
Uanis(C43B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 
Uanis(C1F) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(F4) 
\\sim Ueq, Uanis(F2D) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F3D) \\sim Ueq, 
Uanis(F1D) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for 
terminal atoms of 0.02 
Uanis(C31C) \\sim Ueq, Uanis(C31B) \\sim Ueq: with sigma of 0.01 and sigma for 
terminal atoms of 0.02 
Uanis(O3B) = Uanis(O10) 
Uanis(C40C) = Uanis(C40B) 
Uanis(C37C) = Uanis(C37B) 
Uanis(C1C) = Uanis(C43) 
Uanis(C1D) = Uanis(C45) 
Uanis(C43A) = Uanis(C43B) 
Uanis(C38B) = Uanis(C38C) 
4. Others 
 Sof(C42B)=Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(O5)= 
 1-FVAR(1) 
 Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)= 
 Sof(O4A)=FVAR(1) 
 Sof(C43)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(S1)=Sof(O6)=Sof(O7)=Sof(O8)=1-FVAR(2) 
 Sof(C1C)=Sof(F1C)=Sof(F2C)=Sof(F3C)=Sof(O1C)=Sof(O2C)=Sof(O3C)=Sof(S1C)=FVAR(2) 
 Sof(O9)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=1- 
 FVAR(3) 
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(O1A)= 
 FVAR(3) 
 Sof(C39B)=Sof(C40B)=Sof(H40A)=Sof(H40B)=Sof(C41B)=Sof(H41A)=Sof(H41B)= 
 Sof(H41C)=Sof(H6BA)=Sof(O3B)=Sof(O4B)=Sof(C31C)=Sof(C32C)=Sof(C33C)=Sof(C34C)= 
 Sof(C36C)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C35C)=Sof(H35C)=Sof(H35D)= 
 Sof(C37C)=Sof(H37C)=Sof(H37D)=Sof(C38C)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(4) 
 Sof(C31B)=Sof(C32B)=Sof(C33B)=Sof(C34B)=Sof(C35B)=Sof(H35A)=Sof(H35B)= 
 Sof(C36B)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37B)=Sof(H37A)=Sof(H37B)= 
 Sof(C38B)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(H6B)=Sof(O10)=Sof(C39C)=Sof(O4C)= 
 Sof(C40C)=Sof(H40C)=Sof(H40D)=Sof(C41C)=Sof(H41D)=Sof(H41E)=Sof(H41F)=FVAR(4) 
 Sof(H2BC)=Sof(C10C)=Sof(C11C)=Sof(C12C)=Sof(C13C)=Sof(C14C)=Sof(H14C)= 
 Sof(H14D)=Sof(C15C)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16C)=Sof(H16C)= 
 Sof(H16D)=Sof(C17C)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(5) 
 Sof(C10B)=Sof(C11B)=Sof(C12B)=Sof(C13B)=Sof(C14B)=Sof(H14A)=Sof(H14B)= 
 Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16B)=Sof(H16A)=Sof(H16B)= 
 Sof(C17B)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(H2B)=FVAR(5) 
 Sof(C45)=Sof(F4)=Sof(F5)=Sof(F6)=1-FVAR(6) 
 Sof(C1D)=Sof(F1D)=Sof(F2D)=Sof(F3D)=FVAR(6) 
5.a Secondary CH2 refined with riding coordinates: 
 C2(H2C,H2D), C2A(H2AA,H2AB), C2AS(H2AC,H2AD), C2S(H2SA,H2SB), C3AS(H3AA,H3AB), 
  C3S(H3SA,H3SB), C8(H8A,H8B), C8A(H8AA,H8AB), C10(H10C,H10D), C10A(H10A,H10B), 
 C16(H16G,H16H), C16A(H16E,H16F), C18(H18C,H18D), C18A(H18A,H18B), C28(H28D, 
 H28E), C29A(H29C,H29D), C30(H30G,H30H), C31A(H31A,H31B), C36(H36G,H36H), 
 C37A(H37E,H37F), C38(H38J,H38K), C39A(H39A,H39B), C41(H41G,H41H), C42A(H42A, 
 H42B), C42B(H42C,H42D), C050(H05D,H05E), C052(H05F,H05G), C2B(H2BA,H2BB), 
 C2BS(H2BD,H2BE), C3BS(H3BA,H3BB), C8B(H8BA,H8BB), C14B(H14A,H14B), C16B(H16A, 
 H16B), C27B(H27A,H27B), C29B(H29A,H29B), C35B(H35A,H35B), C37B(H37A,H37B), 
 C40B(H40A,H40B), C048(H04A,H04B), C44(H44A,H44B), C35C(H35C,H35D), C37C(H37C, 
 H37D), C14C(H14C,H14D), C16C(H16C,H16D), C40C(H40C,H40D) 
5.b Aromatic/amide H refined with riding coordinates: 
 C21(H21), C21A(H21A), C22(H22), C22A(H22D), N1(H1), N1A(H1A), N2(H2), 
 N2A(H2A), N5(H5), N5A(H5A), N6(H6), N6A(H6A), C19B(H19B), C20B(H20B), N1B(H1B), 
  N2B(H2B), N2B(H2BC), N5B(H5B), N6B(H6B), N6B(H6BA) 
5.c Idealised Me refined as rotating group: 
 C1(H1C,H1D,H1E), C1A(H1AA,H1AB,H1AC), C1AS(H1AD,H1AE,H1AF), C1S(H1SA,H1SB, 
 H1SC), C03T(H03A,H03B,H03C), C4AS(H4AA,H4AB,H4AC), C4S(H4SA,H4SB,H4SC), C9(H9A, 
 H9B,H9C), C9A(H9AA,H9AB,H9AC), C11(H11D,H11E,H11F), C11A(H11A,H11B,H11C), 
 C17(H17J,H17K,H17L), C17A(H17G,H17H,H17I), C19(H19E,H19F,H19G), C19A(H19A,H19C, 
 H19D), C24A(H24A,H24B,H24C), C027(H02A,H02B,H02C), C29(H29E,H29F,H29G), 
 C30A(H30D,H30E,H30F), C31(H31C,H31D,H31E), C32A(H32A,H32B,H32C), C37(H37G,H37H, 
 H37I), C38A(H38G,H38H,H38I), C39(H39C,H39D,H39E), C40A(H40E,H40F,H40G), 
 C42(H42E,H42F,H42G), C43A(H43A,H43B,H43C), C43B(H43D,H43E,H43F), C053(H05H, 
 H05I,H05J), C1B(H1BA,H1BB,H1BC), C1BS(H1BD,H1BE,H1BF), C4BS(H4BA,H4BB,H4BC), 
 C9B(H9BA,H9BB,H9BC), C15B(H15A,H15B,H15C), C17B(H17A,H17B,H17C), C22B(H22A, 
 H22B,H22C), C28B(H28A,H28B,H28C), C30B(H30A,H30B,H30C), C36B(H36A,H36B,H36C), 
 C38B(H38A,H38B,H38C), C41B(H41A,H41B,H41C), C058(H05A,H05B,H05C), C1F(H1FA, 
 H1FB,H1FC), C36C(H36D,H36E,H36F), C38C(H38D,H38E,H38F), C15C(H15D,H15E,H15F), 
 C17C(H17D,H17E,H17F), C41C(H41D,H41E,H41F) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0156(2) -0.0405(4) 0.44365(13) 0.0715(15) Uani 1 1 d . . . . .
H1C H -0.009864 -0.076349 0.427331 0.107 Uiso 1 1 calc R U . . .
H1D H 0.007176 0.029811 0.444442 0.107 Uiso 1 1 calc R U . . .
H1E H 0.022417 -0.070888 0.465623 0.107 Uiso 1 1 calc R U . . .
C1A C 0.2683(6) 0.9676(7) 0.3018(4) 0.079(4) Uani 0.569(18) 1 d D U P A 1
H1AA H 0.258814 0.964558 0.277519 0.119 Uiso 0.569(18) 1 calc R U P A 1
H1AB H 0.274070 0.899731 0.310965 0.119 Uiso 0.569(18) 1 calc R U P A 1
H1AC H 0.296355 1.007464 0.310730 0.119 Uiso 0.569(18) 1 calc R U P A 1
C1AS C 0.3292(2) 0.8899(5) 0.50135(18) 0.0890(19) Uani 1 1 d . . . . .
H1AD H 0.358623 0.901652 0.498492 0.133 Uiso 1 1 calc R U . . .
H1AE H 0.333537 0.842972 0.519723 0.133 Uiso 1 1 calc R U . . .
H1AF H 0.317282 0.953416 0.506346 0.133 Uiso 1 1 calc R U . . .
C1D C 0.1171(5) 0.8217(19) 0.1646(7) 0.081(3) Uani 0.44(3) 1 d D . P B 1
C1E C 0.06859(18) 0.2020(3) 0.08413(12) 0.0550(12) Uani 1 1 d . . . . .
C1S C 0.19866(18) 0.2975(4) 0.35707(14) 0.0632(14) Uani 1 1 d . . . . .
H1SA H 0.192464 0.255310 0.337307 0.095 Uiso 1 1 calc R U . . .
H1SB H 0.224698 0.270072 0.375307 0.095 Uiso 1 1 calc R U . . .
H1SC H 0.205887 0.365583 0.352030 0.095 Uiso 1 1 calc R U . . .
C2 C 0.05738(19) -0.0469(4) 0.43370(12) 0.0618(13) Uani 1 1 d . . . . .
H2C H 0.083364 -0.010200 0.449740 0.074 Uiso 1 1 calc R U . . .
H2D H 0.066529 -0.117541 0.432908 0.074 Uiso 1 1 calc R U . . .
C2A C 0.2315(4) 1.0146(10) 0.3112(2) 0.058(4) Uani 0.569(18) 1 d D . P A 1
H2AA H 0.221941 1.078565 0.299069 0.070 Uiso 0.569(18) 1 calc R U P A 1
H2AB H 0.204524 0.969809 0.305208 0.070 Uiso 0.569(18) 1 calc R U P A 1
C2AS C 0.2963(2) 0.8473(4) 0.47038(15) 0.0761(17) Uani 1 1 d . . . . .
H2AC H 0.292362 0.893712 0.451618 0.091 Uiso 1 1 calc R U . . .
H2AD H 0.308068 0.782928 0.465288 0.091 Uiso 1 1 calc R U . . .
C2S C 0.15777(17) 0.2997(3) 0.36697(11) 0.0510(12) Uani 1 1 d . . . . .
H2SA H 0.150481 0.230963 0.372125 0.061 Uiso 1 1 calc R U . . .
H2SB H 0.164257 0.340882 0.387268 0.061 Uiso 1 1 calc R U . . .
C3 C 0.07700(19) 0.0096(3) 0.38770(12) 0.0478(11) Uani 1 1 d . . . . .
C3A C 0.2188(2) 1.0428(3) 0.36257(13) 0.0541(12) Uani 1 1 d D . . . .
C3AS C 0.2179(2) 0.7951(3) 0.44503(12) 0.0711(17) Uani 1 1 d . . . . .
H3AA H 0.226729 0.728692 0.439081 0.085 Uiso 1 1 calc R U . . .
H3AB H 0.214345 0.841300 0.426269 0.085 Uiso 1 1 calc R U . . .
C3S C 0.07842(16) 0.3461(3) 0.34869(11) 0.0492(11) Uani 1 1 d . . . . .
H3SA H 0.083918 0.388620 0.368583 0.059 Uiso 1 1 calc R U . . .
H3SB H 0.069945 0.278266 0.353805 0.059 Uiso 1 1 calc R U . . .
C03T C 0.0903(2) 0.7639(4) 0.50122(15) 0.0768(16) Uani 1 1 d . . . . .
H03A H 0.075567 0.775324 0.477273 0.115 Uiso 1 1 calc R U . . .
H03B H 0.112885 0.710072 0.505024 0.115 Uiso 1 1 calc R U . . .
H03C H 0.105590 0.825356 0.511933 0.115 Uiso 1 1 calc R U . . .
C4 C 0.05834(17) 0.0502(3) 0.35439(10) 0.0457(11) Uani 1 1 d . . . . .
C4A C 0.23762(17) 1.0654(3) 0.39798(12) 0.0503(12) Uani 1 1 d . . . . .
C4AS C 0.1734(2) 0.7867(4) 0.45053(14) 0.0740(16) Uani 1 1 d . . . . .
H4AA H 0.150082 0.759249 0.430546 0.111 Uiso 1 1 calc R U . . .
H4AB H 0.163737 0.853097 0.455224 0.111 Uiso 1 1 calc R U . . .
H4AC H 0.177007 0.742238 0.469427 0.111 Uiso 1 1 calc R U . . .
C4S C 0.04025(18) 0.3891(3) 0.31990(12) 0.0586(13) Uani 1 1 d . . . . .
H4SA H 0.034282 0.345637 0.300470 0.088 Uiso 1 1 calc R U . . .
H4SB H 0.048945 0.455915 0.314770 0.088 Uiso 1 1 calc R U . . .
H4SC H 0.012558 0.394065 0.325627 0.088 Uiso 1 1 calc R U . . .
C5 C 0.01451(17) 0.0801(3) 0.33482(11) 0.0503(11) Uani 1 1 d . . . . .
C5A C 0.27923(18) 1.1056(3) 0.41850(13) 0.0576(13) Uani 1 1 d . . . . .
C6 C 0.01757(17) 0.1155(3) 0.30458(11) 0.0503(11) Uani 1 1 d . . . . .
C6A C 0.27431(19) 1.1207(3) 0.45013(13) 0.0614(13) Uani 1 1 d . . . . .
C7 C 0.06305(17) 0.1064(3) 0.30660(10) 0.0469(11) Uani 1 1 d . . . . .
C7A C 0.23140(17) 1.0892(3) 0.44773(12) 0.0503(11) Uani 1 1 d . . . . .
C8 C -0.02882(18) 0.0734(4) 0.34236(13) 0.0663(14) Uani 1 1 d . . . . .
H8A H -0.052416 0.116420 0.326611 0.080 Uiso 1 1 calc R U . . .
H8B H -0.023055 0.099010 0.365089 0.080 Uiso 1 1 calc R U . . .
C8A C 0.3215(2) 1.1250(4) 0.41027(17) 0.0813(17) Uani 1 1 d . . . . .
H8AA H 0.340865 1.174499 0.426197 0.098 Uiso 1 1 calc R U . . .
H8AB H 0.312385 1.154525 0.387729 0.098 Uiso 1 1 calc R U . . .
C9 C -0.0469(2) -0.0335(5) 0.33985(15) 0.0823(17) Uani 1 1 d . . . . .
H9A H -0.056795 -0.055891 0.316674 0.123 Uiso 1 1 calc R U . . .
H9B H -0.073015 -0.035574 0.347549 0.123 Uiso 1 1 calc R U . . .
H9C H -0.022661 -0.077708 0.353727 0.123 Uiso 1 1 calc R U . . .
C9A C 0.3496(2) 1.0298(5) 0.4115(2) 0.115(3) Uani 1 1 d . . . . .
H9AA H 0.330471 0.980028 0.396053 0.173 Uiso 1 1 calc R U . . .
H9AB H 0.360397 1.002558 0.434099 0.173 Uiso 1 1 calc R U . . .
H9AC H 0.376027 1.046062 0.405051 0.173 Uiso 1 1 calc R U . . .
C10 C -0.02038(18) 0.1582(4) 0.27553(12) 0.0639(13) Uani 1 1 d . . . . .
H10C H -0.006923 0.193646 0.260923 0.077 Uiso 1 1 calc R U . . .
H10D H -0.037366 0.207961 0.283767 0.077 Uiso 1 1 calc R U . . .
C10A C 0.3090(2) 1.1683(4) 0.48051(15) 0.0777(16) Uani 1 1 d . . . . .
H10A H 0.340166 1.145487 0.482705 0.093 Uiso 1 1 calc R U . . .
H10B H 0.302979 1.146900 0.500635 0.093 Uiso 1 1 calc R U . . .
C11 C -0.0542(2) 0.0789(5) 0.25496(14) 0.0845(18) Uani 1 1 d . . . . .
H11D H -0.079642 0.112008 0.237739 0.127 Uiso 1 1 calc R U . . .
H11E H -0.066050 0.040198 0.269549 0.127 Uiso 1 1 calc R U . . .
H11F H -0.038437 0.033990 0.244478 0.127 Uiso 1 1 calc R U . . .
C11A C 0.3068(2) 1.2839(4) 0.47795(16) 0.093(2) Uani 1 1 d . . . . .
H11A H 0.315362 1.305506 0.459127 0.139 Uiso 1 1 calc R U . . .
H11B H 0.328014 1.313125 0.498521 0.139 Uiso 1 1 calc R U . . .
H11C H 0.275550 1.306349 0.474565 0.139 Uiso 1 1 calc R U . . .
C12 C 0.08379(16) 0.1296(3) 0.28176(11) 0.0465(11) Uani 1 1 d . . . . .
C12A C 0.20845(17) 1.0870(3) 0.47224(11) 0.0504(12) Uani 1 1 d . . . . .
C13 C 0.08585(16) 0.0726(3) 0.25545(11) 0.0474(11) Uani 1 1 d . . . . .
C13A C 0.18014(17) 1.1562(3) 0.47904(11) 0.0524(12) Uani 1 1 d . . . . .
C14 C 0.10631(16) 0.1330(3) 0.23721(10) 0.0455(11) Uani 1 1 d . . . . .
C14A C 0.16699(17) 1.1170(3) 0.50545(11) 0.0519(12) Uani 1 1 d . . . . .
C15 C 0.11640(16) 0.2264(3) 0.25369(10) 0.0439(11) Uani 1 1 d . . . . .
C15A C 0.18868(17) 1.0245(3) 0.51356(11) 0.0484(11) Uani 1 1 d . . . . .
C16 C 0.07135(18) -0.0341(3) 0.24901(12) 0.0557(13) Uani 1 1 d . . . . .
H16G H 0.060489 -0.046458 0.224758 0.067 Uiso 1 1 calc R U . . .
H16H H 0.045336 -0.046123 0.256662 0.067 Uiso 1 1 calc R U . . .
C16A C 0.1657(2) 1.2537(3) 0.46089(12) 0.0622(14) Uani 1 1 d . . . . .
H16E H 0.185173 1.266421 0.447403 0.075 Uiso 1 1 calc R U . . .
H16F H 0.171391 1.308195 0.477447 0.075 Uiso 1 1 calc R U . . .
C17 C 0.1098(2) -0.1083(3) 0.26642(13) 0.0675(15) Uani 1 1 d . . . . .
H17J H 0.135329 -0.098335 0.258442 0.101 Uiso 1 1 calc R U . . .
H17K H 0.098241 -0.176844 0.261456 0.101 Uiso 1 1 calc R U . . .
H17L H 0.120456 -0.097227 0.290496 0.101 Uiso 1 1 calc R U . . .
C17A C 0.11633(19) 1.2574(4) 0.43847(13) 0.0659(14) Uani 1 1 d . . . . .
H17G H 0.109601 1.200264 0.423193 0.099 Uiso 1 1 calc R U . . .
H17H H 0.110520 1.319777 0.425677 0.099 Uiso 1 1 calc R U . . .
H17I H 0.096676 1.254501 0.451920 0.099 Uiso 1 1 calc R U . . .
C18 C 0.11403(17) 0.1011(3) 0.20621(11) 0.0511(12) Uani 1 1 d . . . . .
H18C H 0.122582 0.029444 0.208021 0.061 Uiso 1 1 calc R U . . .
H18D H 0.139846 0.139835 0.203958 0.061 Uiso 1 1 calc R U . . .
C18A C 0.13550(18) 1.1674(3) 0.51983(12) 0.0574(13) Uani 1 1 d . . . . .
H18A H 0.133364 1.239278 0.513927 0.069 Uiso 1 1 calc R U . . .
H18B H 0.148493 1.162205 0.544371 0.069 Uiso 1 1 calc R U . . .
C19 C 0.07135(19) 0.1170(4) 0.17510(11) 0.0644(14) Uani 1 1 d . . . . .
H19E H 0.077618 0.094205 0.155440 0.097 Uiso 1 1 calc R U . . .
H19F H 0.063426 0.188207 0.172781 0.097 Uiso 1 1 calc R U . . .
H19G H 0.045736 0.078575 0.177208 0.097 Uiso 1 1 calc R U . . .
C19A C 0.08774(19) 1.1222(4) 0.50753(12) 0.0659(14) Uani 1 1 d . . . . .
H19A H 0.072961 1.135821 0.483717 0.099 Uiso 1 1 calc R U . . .
H19C H 0.069572 1.151935 0.519690 0.099 Uiso 1 1 calc R U . . .
H19D H 0.089894 1.049737 0.511234 0.099 Uiso 1 1 calc R U . . .
C20 C 0.13632(15) 0.3186(3) 0.24770(10) 0.0415(10) Uani 1 1 d . . . . .
C20A C 0.18859(16) 0.9476(3) 0.53737(11) 0.0487(11) Uani 1 1 d . . . . .
C21 C 0.14655(16) 0.3380(3) 0.21926(11) 0.0445(10) Uani 1 1 d . . . . .
H21 H 0.140590 0.289259 0.202157 0.053 Uiso 1 1 calc R U . . .
C21A C 0.16484(17) 0.9565(3) 0.55939(11) 0.0499(11) Uani 1 1 d . . . . .
H21A H 0.147409 1.014756 0.559406 0.060 Uiso 1 1 calc R U . . .
C22 C 0.17412(16) 0.4968(3) 0.24048(10) 0.0445(11) Uani 1 1 d . . . . .
H22 H 0.187612 0.558810 0.238230 0.053 Uiso 1 1 calc R U . . .
C22A C 0.19106(17) 0.7967(3) 0.58071(11) 0.0531(12) Uani 1 1 d . . . . .
H22D H 0.192412 0.744182 0.595932 0.064 Uiso 1 1 calc R U . . .
C23 C 0.16354(16) 0.4769(3) 0.26842(11) 0.0441(10) Uani 1 1 d . . . . .
C23A C 0.21374(17) 0.7878(3) 0.55825(10) 0.0526(12) Uani 1 1 d . . . . .
C24 C 0.17048(16) 0.5477(3) 0.29522(10) 0.0452(11) Uani 1 1 d . . . . .
C24A C 0.14193(18) 0.8873(3) 0.60408(12) 0.0587(13) Uani 1 1 d . . . . .
H24A H 0.128887 0.954531 0.602950 0.088 Uiso 1 1 calc R U . . .
H24B H 0.162994 0.874342 0.626752 0.088 Uiso 1 1 calc R U . . .
H24C H 0.117237 0.837686 0.598034 0.088 Uiso 1 1 calc R U . . .
C25 C 0.19086(17) 0.6427(3) 0.30265(11) 0.0495(11) Uani 1 1 d . . . . .
C25A C 0.23903(19) 0.7008(3) 0.55519(12) 0.0606(14) Uani 1 1 d . . . . .
C26 C 0.18516(17) 0.6746(3) 0.33235(11) 0.0510(12) Uani 1 1 d . . . . .
C26A C 0.2502(2) 0.6091(4) 0.57250(12) 0.0700(16) Uani 1 1 d . . . . .
C27 C 0.16178(17) 0.5992(3) 0.34217(11) 0.0485(11) Uani 1 1 d . . . . .
C027 C 0.17660(17) 0.4481(3) 0.18653(11) 0.0483(11) Uani 1 1 d . . . . .
H02A H 0.208283 0.427780 0.190542 0.072 Uiso 1 1 calc R U . . .
H02B H 0.173284 0.519931 0.181655 0.072 Uiso 1 1 calc R U . . .
H02C H 0.155905 0.410666 0.167588 0.072 Uiso 1 1 calc R U . . .
C27A C 0.2780(2) 0.5545(4) 0.55795(13) 0.0758(17) Uani 1 1 d . . . . .
C28 C 0.2139(2) 0.7007(3) 0.28294(14) 0.0735(18) Uani 1 1 d . . . . .
H28D H 0.216805 0.771382 0.290321 0.088 Uiso 1 1 calc R U . . .
H28E H 0.194002 0.699297 0.259202 0.088 Uiso 1 1 calc R U . . .
C28A C 0.28252(19) 0.6138(3) 0.53290(12) 0.0629(14) Uani 1 1 d . . . . .
C29 C 0.2608(2) 0.6621(5) 0.28604(17) 0.097(2) Uani 1 1 d . . . . .
H29E H 0.273372 0.703263 0.272416 0.146 Uiso 1 1 calc R U . . .
H29F H 0.258276 0.592536 0.278356 0.146 Uiso 1 1 calc R U . . .
H29G H 0.281148 0.665386 0.309339 0.146 Uiso 1 1 calc R U . . .
C29A C 0.2325(3) 0.5705(4) 0.59893(14) 0.088(2) Uani 1 1 d . . . . .
H29C H 0.236280 0.624065 0.615611 0.106 Uiso 1 1 calc R U . . .
H29D H 0.251899 0.513509 0.610413 0.106 Uiso 1 1 calc R U . . .
C30 C 0.20198(19) 0.7702(3) 0.35126(12) 0.0570(13) Uani 1 1 d . . . . .
H30G H 0.194003 0.826747 0.335347 0.068 Uiso 1 1 calc R U . . .
H30H H 0.185612 0.780420 0.367009 0.068 Uiso 1 1 calc R U . . .
C30A C 0.1816(3) 0.5359(5) 0.58635(16) 0.091(2) Uani 1 1 d . . . . .
H30D H 0.178150 0.476454 0.572297 0.137 Uiso 1 1 calc R U . . .
H30E H 0.162078 0.589710 0.573397 0.137 Uiso 1 1 calc R U . . .
H30F H 0.172580 0.519591 0.605417 0.137 Uiso 1 1 calc R U . . .
C31 C 0.2526(2) 0.7728(4) 0.37031(13) 0.0651(14) Uani 1 1 d . . . . .
H31C H 0.269180 0.765977 0.354849 0.098 Uiso 1 1 calc R U . . .
H31D H 0.260866 0.717585 0.386327 0.098 Uiso 1 1 calc R U . . .
H31E H 0.260659 0.836610 0.382191 0.098 Uiso 1 1 calc R U . . .
C31A C 0.2954(2) 0.4490(4) 0.56616(15) 0.087(2) Uani 1 1 d . . . . .
H31A H 0.307057 0.440900 0.590625 0.105 Uiso 1 1 calc R U . . .
H31B H 0.321528 0.439060 0.558475 0.105 Uiso 1 1 calc R U . . .
C32 C 0.14270(17) 0.5953(3) 0.36865(11) 0.0462(11) Uani 1 1 d . . . . .
C32A C 0.2603(3) 0.3681(4) 0.55106(17) 0.110(3) Uani 1 1 d . . . . .
H32A H 0.245583 0.380251 0.527159 0.165 Uiso 1 1 calc R U . . .
H32B H 0.237129 0.369002 0.561638 0.165 Uiso 1 1 calc R U . . .
H32C H 0.275490 0.302731 0.554612 0.165 Uiso 1 1 calc R U . . .
C33 C 0.09849(18) 0.6215(3) 0.36665(11) 0.0512(12) Uani 1 1 d . . . . .
C33A C 0.3080(2) 0.5947(3) 0.51010(13) 0.0636(14) Uani 1 1 d . . . . .
C34 C 0.09409(18) 0.5970(3) 0.39727(12) 0.0534(12) Uani 1 1 d . . . . .
C34A C 0.3528(3) 0.6082(5) 0.51342(16) 0.0854(18) Uani 1 1 d . . . . .
C35 C 0.13577(19) 0.5568(3) 0.41736(12) 0.0525(12) Uani 1 1 d . . . . .
C35A C 0.3588(2) 0.5807(5) 0.48341(17) 0.0818(17) Uani 1 1 d . . . . .
C36 C 0.0632(2) 0.6710(3) 0.33733(12) 0.0632(14) Uani 1 1 d . . . . .
H36G H 0.032484 0.644293 0.334746 0.076 Uiso 1 1 calc R U . . .
H36H H 0.069503 0.654719 0.316893 0.076 Uiso 1 1 calc R U . . .
C36A C 0.3161(2) 0.5515(4) 0.46221(13) 0.0636(14) Uani 1 1 d . . . . .
C37 C 0.0630(2) 0.7854(4) 0.34145(15) 0.0767(16) Uani 1 1 d . . . . .
H37G H 0.039248 0.814860 0.322145 0.115 Uiso 1 1 calc R U . . .
H37H H 0.092983 0.812406 0.343150 0.115 Uiso 1 1 calc R U . . .
H37I H 0.056775 0.801809 0.361677 0.115 Uiso 1 1 calc R U . . .
C37A C 0.3910(3) 0.6499(7) 0.5439(2) 0.124(3) Uani 1 1 d . . . . .
H37E H 0.410081 0.696934 0.536547 0.149 Uiso 1 1 calc R U . . .
H37F H 0.377337 0.687280 0.557982 0.149 Uiso 1 1 calc R U . . .
C38 C 0.0506(2) 0.6065(3) 0.40510(14) 0.0668(15) Uani 1 1 d . . . . .
H38J H 0.058342 0.633345 0.427905 0.080 Uiso 1 1 calc R U . . .
H38K H 0.030039 0.655306 0.389558 0.080 Uiso 1 1 calc R U . . .
C38A C 0.4188(4) 0.5713(7) 0.5626(2) 0.163(4) Uani 1 1 d . . . . .
H38G H 0.428799 0.528740 0.547862 0.245 Uiso 1 1 calc R U . . .
H38H H 0.401082 0.531133 0.572914 0.245 Uiso 1 1 calc R U . . .
H38I H 0.445602 0.599561 0.579930 0.245 Uiso 1 1 calc R U . . .
C39 C 0.02526(19) 0.5085(4) 0.40258(15) 0.0695(15) Uani 1 1 d . . . . .
H39C H 0.020493 0.477625 0.380919 0.104 Uiso 1 1 calc R U . . .
H39D H -0.004452 0.520934 0.404860 0.104 Uiso 1 1 calc R U . . .
H39E H 0.043367 0.463363 0.420314 0.104 Uiso 1 1 calc R U . . .
C39A C 0.4019(3) 0.5910(6) 0.4748(2) 0.115(3) Uani 1 1 d . . . . .
H39A H 0.404624 0.531878 0.461705 0.138 Uiso 1 1 calc R U . . .
H39B H 0.428933 0.591584 0.495619 0.138 Uiso 1 1 calc R U . . .
C40 C 0.1530(2) 0.5253(3) 0.45167(13) 0.0575(13) Uani 1 1 d . . . . .
C40A C 0.4025(5) 0.6882(10) 0.4544(3) 0.196(5) Uani 1 1 d . . . . .
H40E H 0.375319 0.689273 0.434096 0.294 Uiso 1 1 calc R U . . .
H40F H 0.430121 0.688912 0.448571 0.294 Uiso 1 1 calc R U . . .
H40G H 0.402284 0.747255 0.467928 0.294 Uiso 1 1 calc R U . . .
C41 C 0.1345(3) 0.4933(4) 0.50013(13) 0.0855(19) Uani 1 1 d . . . . .
H41G H 0.148863 0.551506 0.514206 0.103 Uiso 1 1 calc R U . . .
H41H H 0.156899 0.437697 0.505374 0.103 Uiso 1 1 calc R U . . .
C41A C 0.2980(3) 0.5159(4) 0.42806(15) 0.0740(16) Uani 1 1 d D . . . .
C42 C 0.0924(3) 0.4626(5) 0.50609(17) 0.103(2) Uani 1 1 d . . . . .
H42E H 0.077916 0.406853 0.491322 0.154 Uiso 1 1 calc R U . . .
H42F H 0.071093 0.519193 0.501615 0.154 Uiso 1 1 calc R U . . .
H42G H 0.100322 0.441473 0.529283 0.154 Uiso 1 1 calc R U . . .
C42A C 0.3139(5) 0.5005(9) 0.3783(3) 0.085(4) Uani 0.513(13) 1 d D U P C 1
H42A H 0.331295 0.537567 0.366591 0.102 Uiso 0.513(13) 1 calc R U P C 1
H42B H 0.281003 0.515870 0.367175 0.102 Uiso 0.513(13) 1 calc R U P C 1
C42B C 0.3197(6) 0.4337(11) 0.3855(3) 0.095(5) Uani 0.487(13) 1 d D U P C 2
H42C H 0.293283 0.389192 0.382977 0.114 Uiso 0.487(13) 1 calc R U P C 2
H42D H 0.345396 0.392129 0.384505 0.114 Uiso 0.487(13) 1 calc R U P C 2
C43A C 0.3217(8) 0.3901(10) 0.3765(4) 0.141(5) Uani 0.513(13) 1 d D U P C 1
H43A H 0.308605 0.367779 0.353300 0.212 Uiso 0.513(13) 1 calc R U P C 1
H43B H 0.306993 0.354140 0.389878 0.212 Uiso 0.513(13) 1 calc R U P C 1
H43C H 0.354694 0.376234 0.385047 0.212 Uiso 0.513(13) 1 calc R U P C 1
C43B C 0.3070(8) 0.5090(13) 0.3582(3) 0.141(5) Uani 0.487(13) 1 d D U P C 2
H43D H 0.292590 0.475021 0.336819 0.212 Uiso 0.487(13) 1 calc R U P C 2
H43E H 0.334578 0.543997 0.358154 0.212 Uiso 0.487(13) 1 calc R U P C 2
H43F H 0.285451 0.557399 0.361593 0.212 Uiso 0.487(13) 1 calc R U P C 2
C050 C 0.0554(3) 0.7353(5) 0.51535(18) 0.114(3) Uani 1 1 d . . . . .
H05D H 0.033501 0.790610 0.513237 0.137 Uiso 1 1 calc R U . . .
H05E H 0.038349 0.675374 0.503998 0.137 Uiso 1 1 calc R U . . .
C052 C 0.0532(3) 0.6700(6) 0.5639(2) 0.115(3) Uani 1 1 d . . . . .
H05F H 0.073707 0.643280 0.585535 0.138 Uiso 1 1 calc R U . . .
H05G H 0.037895 0.612034 0.550175 0.138 Uiso 1 1 calc R U . . .
C053 C 0.0184(3) 0.7297(5) 0.5702(2) 0.123(3) Uani 1 1 d . . . . .
H05H H -0.006893 0.741710 0.549163 0.184 Uiso 1 1 calc R U . . .
H05I H 0.031528 0.793794 0.580019 0.184 Uiso 1 1 calc R U . . .
H05J H 0.006816 0.693870 0.585513 0.184 Uiso 1 1 calc R U . . .
F1D F 0.0943(5) 0.8253(11) 0.1839(6) 0.087(5) Uani 0.44(3) 1 d D U P B 1
F1E F 0.07569(10) 0.10573(18) 0.09331(7) 0.0639(7) Uani 1 1 d . . . . .
F2D F 0.1084(6) 0.9131(12) 0.1486(6) 0.083(5) Uani 0.44(3) 1 d D U P B 1
F2E F 0.05646(11) 0.2039(2) 0.05102(7) 0.0801(9) Uani 1 1 d . . . . .
F3D F 0.0971(7) 0.7345(15) 0.1483(5) 0.073(5) Uani 0.44(3) 1 d D U P B 1
F3E F 0.03258(10) 0.2325(2) 0.09109(9) 0.0783(9) Uani 1 1 d . . . . .
N1 N 0.08759(13) 0.0670(2) 0.33724(8) 0.0436(9) Uani 1 1 d . . . . .
H1 H 0.117178 0.054452 0.344701 0.052 Uiso 1 1 calc R U . . .
N1A N 0.20901(13) 1.0565(2) 0.41552(9) 0.0460(9) Uani 1 1 d . . . . .
H1A H 0.180768 1.033608 0.407634 0.055 Uiso 1 1 calc R U . . .
N2 N 0.10206(13) 0.2216(2) 0.28062(8) 0.0453(9) Uani 1 1 d . . . . .
H2 H 0.104369 0.270460 0.294855 0.054 Uiso 1 1 calc R U . . .
N2A N 0.21340(13) 1.0087(2) 0.49354(8) 0.0475(9) Uani 1 1 d . . . . .
H2A H 0.230236 0.955294 0.494221 0.057 Uiso 1 1 calc R U . . .
N3 N 0.14439(13) 0.3884(2) 0.27169(8) 0.0440(9) Uani 1 1 d . . . . .
N3A N 0.21291(14) 0.8638(3) 0.53713(9) 0.0523(10) Uani 1 1 d . . . . .
N4 N 0.16505(12) 0.4270(2) 0.21640(8) 0.0435(9) Uani 1 1 d . . . . .
N4A N 0.16715(14) 0.8805(2) 0.58068(9) 0.0512(10) Uani 1 1 d . . . . .
N5 N 0.15324(13) 0.5234(2) 0.31965(8) 0.0454(9) Uani 1 1 d . . . . .
H5 H 0.138870 0.467424 0.320573 0.054 Uiso 1 1 calc R U . . .
N5A N 0.26002(15) 0.7010(3) 0.53144(9) 0.0578(11) Uani 1 1 d . . . . .
H5A H 0.258827 0.750456 0.517620 0.069 Uiso 1 1 calc R U . . .
N6 N 0.16535(14) 0.5569(2) 0.39947(9) 0.0476(9) Uani 1 1 d . . . . .
H6 H 0.193891 0.535791 0.406838 0.057 Uiso 1 1 calc R U . . .
N6A N 0.28505(16) 0.5613(3) 0.47864(10) 0.0619(11) Uani 1 1 d . . . . .
H6A H 0.255553 0.548080 0.470171 0.074 Uiso 1 1 calc R U . . .
O1 O 0.04426(11) -0.0019(2) 0.40117(7) 0.0540(8) Uani 1 1 d . . . . .
O1A O 0.2488(4) 1.0325(8) 0.3464(2) 0.055(3) Uani 0.569(18) 1 d D . P A 1
O1AS O 0.25340(13) 0.8319(2) 0.47450(8) 0.0596(9) Uani 1 1 d . . . . .
O1D O 0.19624(12) 0.8652(2) 0.20583(8) 0.0640(9) Uani 1 1 d . . . . .
O1E O 0.12298(12) 0.2713(2) 0.13916(8) 0.0577(8) Uani 1 1 d . . . . .
O1S O 0.11906(10) 0.34088(19) 0.34062(7) 0.0459(7) Uani 1 1 d . . . . .
O2 O 0.11716(12) -0.0126(2) 0.40228(8) 0.0526(8) Uani 1 1 d . . . . .
O2A O 0.17897(13) 1.0201(2) 0.34827(8) 0.0576(8) Uani 1 1 d . . . . .
O2D O 0.18631(12) 0.8090(2) 0.15071(8) 0.0639(9) Uani 1 1 d . . . . .
O2E O 0.10706(11) 0.3742(2) 0.08995(8) 0.0535(8) Uani 1 1 d . . . . .
O02M O 0.08015(18) 0.7149(3) 0.54866(12) 0.1054(15) Uani 1 1 d . . . . .
O3 O 0.12039(14) 0.5197(2) 0.46505(9) 0.0715(10) Uani 1 1 d . . . . .
O3A O 0.25825(17) 0.4945(3) 0.41357(9) 0.0757(11) Uani 1 1 d . . . . .
O3D O 0.18199(16) 0.6902(2) 0.19130(10) 0.0895(13) Uani 1 1 d . . . . .
O3E O 0.15441(11) 0.2250(2) 0.09672(8) 0.0571(8) Uani 1 1 d . . . . .
O4 O 0.19361(15) 0.5060(2) 0.46711(9) 0.0658(10) Uani 1 1 d . . . . .
O4A O 0.3287(4) 0.5314(8) 0.4124(3) 0.077(4) Uani 0.513(13) 1 d D . P C 1
O5 O 0.3328(4) 0.4840(11) 0.4171(2) 0.074(4) Uani 0.487(13) 1 d D . P C 2
S1D S 0.17733(5) 0.79165(8) 0.18044(3) 0.0528(3) Uani 1 1 d D . . . .
S1E S 0.11879(4) 0.27695(7) 0.10474(3) 0.0464(3) Uani 1 1 d . . . . .
C1B C 0.6947(3) 0.4872(6) 0.7699(2) 0.125(3) Uani 1 1 d . . . . .
H1BA H 0.701961 0.531767 0.754341 0.187 Uiso 1 1 calc R U . . .
H1BB H 0.677224 0.429630 0.757797 0.187 Uiso 1 1 calc R U . . .
H1BC H 0.723179 0.463789 0.786819 0.187 Uiso 1 1 calc R U . . .
C1BS C 0.4505(3) 0.4313(6) 0.63738(19) 0.103(2) Uani 1 1 d . . . . .
H1BD H 0.427602 0.385406 0.622865 0.155 Uiso 1 1 calc R U . . .
H1BE H 0.473232 0.447450 0.627211 0.155 Uiso 1 1 calc R U . . .
H1BF H 0.435318 0.492838 0.640430 0.155 Uiso 1 1 calc R U . . .
C2B C 0.6649(2) 0.5466(6) 0.7876(2) 0.105(2) Uani 1 1 d . . . . .
H2BA H 0.660259 0.506326 0.805450 0.126 Uiso 1 1 calc R U . . .
H2BB H 0.679353 0.611133 0.796866 0.126 Uiso 1 1 calc R U . . .
C2BS C 0.4738(2) 0.3824(5) 0.6706(2) 0.091(2) Uani 1 1 d . . . . .
H2BD H 0.486922 0.317118 0.667620 0.109 Uiso 1 1 calc R U . . .
H2BE H 0.499032 0.425370 0.684709 0.109 Uiso 1 1 calc R U . . .
C3B C 0.58367(17) 0.5638(3) 0.76694(15) 0.0570(13) Uani 1 1 d . . . . .
C3BS C 0.4594(2) 0.3292(4) 0.71858(16) 0.0840(19) Uani 1 1 d . . . . .
H3BA H 0.484627 0.373026 0.732226 0.101 Uiso 1 1 calc R U . . .
H3BB H 0.472192 0.261755 0.717852 0.101 Uiso 1 1 calc R U . . .
C4B C 0.54382(17) 0.5901(3) 0.73846(13) 0.0534(12) Uani 1 1 d . . . . .
C4BS C 0.4228(3) 0.3231(4) 0.73387(15) 0.100(2) Uani 1 1 d . . . . .
H4BA H 0.397834 0.280092 0.720164 0.150 Uiso 1 1 calc R U . . .
H4BB H 0.410854 0.390297 0.735064 0.150 Uiso 1 1 calc R U . . .
H4BC H 0.435808 0.295012 0.756310 0.150 Uiso 1 1 calc R U . . .
C5B C 0.53811(19) 0.6301(4) 0.70754(13) 0.0632(14) Uani 1 1 d . . . . .
C6B C 0.49092(19) 0.6500(4) 0.69243(14) 0.0663(14) Uani 1 1 d . . . . .
C7B C 0.46901(17) 0.6215(3) 0.71401(14) 0.0597(13) Uani 1 1 d D . . . .
C8B C 0.4671(2) 0.7008(5) 0.65892(17) 0.099(2) Uani 1 1 d . . . . .
H8BA H 0.482587 0.681120 0.643323 0.118 Uiso 1 1 calc R U . . .
H8BB H 0.434981 0.677272 0.649596 0.118 Uiso 1 1 calc R U . . .
C9B C 0.4675(3) 0.8148(6) 0.6618(2) 0.153(4) Uani 1 1 d . . . . .
H9BA H 0.452319 0.844099 0.639730 0.230 Uiso 1 1 calc R U . . .
H9BB H 0.499192 0.838503 0.670917 0.230 Uiso 1 1 calc R U . . .
H9BC H 0.451161 0.834793 0.676562 0.230 Uiso 1 1 calc R U . . .
C10B C 0.4196(4) 0.6257(15) 0.7072(7) 0.060(8) Uani 0.680(8) 1 d D . P D 1
C11B C 0.3930(3) 0.6983(6) 0.7126(3) 0.057(3) Uani 0.680(8) 1 d D . P D 1
C12B C 0.3477(3) 0.6618(6) 0.7024(3) 0.056(3) Uani 0.680(8) 1 d D . P D 1
C13B C 0.3477(3) 0.5662(7) 0.6903(3) 0.046(4) Uani 0.680(8) 1 d D . P D 1
C14B C 0.4097(4) 0.7990(6) 0.7284(3) 0.073(3) Uani 0.680(8) 1 d D . P D 1
H14A H 0.388003 0.851764 0.716196 0.087 Uiso 0.680(8) 1 calc R U P D 1
H14B H 0.439908 0.813900 0.726677 0.087 Uiso 0.680(8) 1 calc R U P D 1
C15B C 0.4140(5) 0.7998(9) 0.7652(4) 0.074(4) Uani 0.680(8) 1 d D . P D 1
H15A H 0.383634 0.790155 0.766787 0.111 Uiso 0.680(8) 1 calc R U P D 1
H15B H 0.426584 0.864101 0.775234 0.111 Uiso 0.680(8) 1 calc R U P D 1
H15C H 0.434345 0.745561 0.777043 0.111 Uiso 0.680(8) 1 calc R U P D 1
C16B C 0.3070(3) 0.7251(5) 0.7006(2) 0.072(3) Uani 0.680(8) 1 d D . P D 1
H16A H 0.315275 0.770882 0.719926 0.087 Uiso 0.680(8) 1 calc R U P D 1
H16B H 0.281611 0.681742 0.701236 0.087 Uiso 0.680(8) 1 calc R U P D 1
C17B C 0.2906(3) 0.7904(6) 0.6659(3) 0.106(4) Uani 0.680(8) 1 d D U P D 1
H17A H 0.286430 0.745422 0.647020 0.159 Uiso 0.680(8) 1 calc R U P D 1
H17B H 0.314085 0.840301 0.666853 0.159 Uiso 0.680(8) 1 calc R U P D 1
H17C H 0.261670 0.824213 0.663142 0.159 Uiso 0.680(8) 1 calc R U P D 1
C18B C 0.31558(15) 0.4838(3) 0.67944(11) 0.0448(10) Uani 1 1 d D . . . .
C19B C 0.27176(15) 0.4866(3) 0.68047(11) 0.0439(10) Uani 1 1 d . . . . .
H19B H 0.262527 0.540022 0.691292 0.053 Uiso 1 1 calc R U . . .
C20B C 0.25579(16) 0.3351(3) 0.65139(10) 0.0434(10) Uani 1 1 d . . . . .
H20B H 0.234877 0.282853 0.641303 0.052 Uiso 1 1 calc R U . . .
C21B C 0.30008(15) 0.3317(3) 0.65116(10) 0.0397(10) Uani 1 1 d . . . . .
C22B C 0.19608(15) 0.4128(3) 0.66762(12) 0.0503(11) Uani 1 1 d . . . . .
H22A H 0.195985 0.453954 0.686479 0.076 Uiso 1 1 calc R U . . .
H22B H 0.187050 0.344236 0.670568 0.076 Uiso 1 1 calc R U . . .
H22C H 0.174386 0.440638 0.646984 0.076 Uiso 1 1 calc R U . . .
C23B C 0.31793(16) 0.2512(3) 0.63690(11) 0.0461(11) Uani 1 1 d . . . . .
C24B C 0.29707(17) 0.1704(3) 0.61545(11) 0.0523(12) Uani 1 1 d . . . . .
C25B C 0.33285(19) 0.1222(4) 0.60788(12) 0.0596(13) Uani 1 1 d . . . . .
C26B C 0.37373(18) 0.1707(4) 0.62543(12) 0.0549(12) Uani 1 1 d D . . . .
C27B C 0.24811(17) 0.1423(3) 0.60351(12) 0.0568(13) Uani 1 1 d . . . . .
H27A H 0.241092 0.101751 0.583040 0.068 Uiso 1 1 calc R U . . .
H27B H 0.229274 0.203828 0.597739 0.068 Uiso 1 1 calc R U . . .
C28B C 0.23490(18) 0.0827(3) 0.62931(13) 0.0595(13) Uani 1 1 d . . . . .
H28A H 0.201825 0.070198 0.620782 0.089 Uiso 1 1 calc R U . . .
H28B H 0.243109 0.121076 0.650019 0.089 Uiso 1 1 calc R U . . .
H28C H 0.251313 0.018741 0.633591 0.089 Uiso 1 1 calc R U . . .
C29B C 0.3278(2) 0.0314(4) 0.58631(15) 0.0772(17) Uani 1 1 d . . . . .
H29A H 0.354104 0.028818 0.578476 0.093 Uiso 1 1 calc R U . . .
H29B H 0.299657 0.038764 0.566502 0.093 Uiso 1 1 calc R U . . .
C30B C 0.3254(3) -0.0665(4) 0.60316(17) 0.095(2) Uani 1 1 d . . . . .
H30A H 0.321193 -0.121472 0.587276 0.143 Uiso 1 1 calc R U . . .
H30B H 0.299561 -0.064823 0.611095 0.143 Uiso 1 1 calc R U . . .
H30C H 0.353931 -0.076613 0.622045 0.143 Uiso 1 1 calc R U . . .
C31B C 0.4232(4) 0.1598(17) 0.6285(3) 0.066(7) Uani 0.544(6) 1 d D U P E 1
C32B C 0.4477(4) 0.1829(9) 0.6084(2) 0.061(3) Uani 0.544(6) 1 d D . P E 1
C33B C 0.4936(3) 0.1489(10) 0.6243(3) 0.059(3) Uani 0.544(6) 1 d D . P E 1
C34B C 0.4953(6) 0.104(3) 0.6533(5) 0.073(12) Uani 0.544(6) 1 d D . P E 1
C35B C 0.4287(4) 0.2374(10) 0.5751(2) 0.083(4) Uani 0.544(6) 1 d D . P E 1
H35A H 0.399217 0.268878 0.573315 0.100 Uiso 0.544(6) 1 calc R U P E 1
H35B H 0.450212 0.291553 0.574802 0.100 Uiso 0.544(6) 1 calc R U P E 1
C36B C 0.4213(5) 0.1712(12) 0.5454(3) 0.102(5) Uani 0.544(6) 1 d D . P E 1
H36A H 0.410023 0.211457 0.525094 0.154 Uiso 0.544(6) 1 calc R U P E 1
H36B H 0.398693 0.119493 0.544782 0.154 Uiso 0.544(6) 1 calc R U P E 1
H36C H 0.450286 0.139331 0.547002 0.154 Uiso 0.544(6) 1 calc R U P E 1
C37B C 0.5322(4) 0.1685(11) 0.6113(3) 0.100(4) Uani 0.544(6) 1 d D . P E 1
H37A H 0.518949 0.181411 0.587066 0.120 Uiso 0.544(6) 1 calc R U P E 1
H37B H 0.551463 0.107664 0.614615 0.120 Uiso 0.544(6) 1 calc R U P E 1
C38B C 0.5630(5) 0.2580(13) 0.6283(4) 0.137(5) Uani 0.544(6) 1 d D . P E 1
H38A H 0.547408 0.320715 0.619065 0.206 Uiso 0.544(6) 1 calc R U P E 1
H38B H 0.592049 0.253987 0.624447 0.206 Uiso 0.544(6) 1 calc R U P E 1
H38C H 0.568881 0.256020 0.652285 0.206 Uiso 0.544(6) 1 calc R U P E 1
C39B C 0.5234(6) 0.0301(14) 0.6742(5) 0.056(6) Uani 0.456(6) 1 d D U P E 2
C40B C 0.6002(6) -0.039(2) 0.6934(4) 0.089(3) Uani 0.456(6) 1 d D . P E 2
H40A H 0.591507 -0.102326 0.701682 0.107 Uiso 0.456(6) 1 calc R U P E 2
H40B H 0.613433 0.007288 0.712306 0.107 Uiso 0.456(6) 1 calc R U P E 2
C41B C 0.6334(6) -0.0584(14) 0.6754(4) 0.122(7) Uani 0.456(6) 1 d D . P E 2
H41A H 0.618393 -0.098951 0.655543 0.183 Uiso 0.456(6) 1 calc R U P E 2
H41B H 0.660307 -0.094103 0.690192 0.183 Uiso 0.456(6) 1 calc R U P E 2
H41C H 0.643064 0.005602 0.668813 0.183 Uiso 0.456(6) 1 calc R U P E 2
C048 C 0.5740(2) 0.6504(4) 0.69262(15) 0.0817(18) Uani 1 1 d . . . . .
H04A H 0.602380 0.673289 0.710298 0.098 Uiso 1 1 calc R U . . .
H04B H 0.563405 0.704837 0.676064 0.098 Uiso 1 1 calc R U . . .
C058 C 0.5849(3) 0.5570(6) 0.6756(2) 0.143(4) Uani 1 1 d . . . . .
H05A H 0.557306 0.535902 0.657369 0.214 Uiso 1 1 calc R U . . .
H05B H 0.595280 0.502688 0.691853 0.214 Uiso 1 1 calc R U . . .
H05C H 0.609092 0.573119 0.666753 0.214 Uiso 1 1 calc R U . . .
N1B N 0.50161(13) 0.5862(3) 0.74214(10) 0.0536(10) Uani 1 1 d . . . . .
H1B H 0.496580 0.564368 0.759876 0.064 Uiso 1 1 calc R U . . .
N2B N 0.39316(13) 0.5460(3) 0.69458(10) 0.0511(10) Uani 1 1 d D . . . .
H2B H 0.403195 0.488752 0.689676 0.061 Uiso 0.680(8) 1 calc R U P D 1
H2BC H 0.400132 0.505393 0.680950 0.061 Uiso 0.320(8) 1 calc R U P D 2
N3B N 0.32931(12) 0.4062(2) 0.66510(9) 0.0445(9) Uani 1 1 d . . . . .
N4B N 0.24238(12) 0.4122(2) 0.66587(8) 0.0415(8) Uani 1 1 d . . . . .
N5B N 0.36419(13) 0.2485(3) 0.64235(9) 0.0486(9) Uani 1 1 d . . . . .
H5B H 0.384543 0.290870 0.654921 0.058 Uiso 1 1 calc R U . . .
N6B N 0.45169(14) 0.1071(3) 0.65573(10) 0.0546(10) Uani 1 1 d D . . . .
H6B H 0.443801 0.080258 0.671635 0.066 Uiso 0.544(6) 1 calc R U P E 1
H6BA H 0.448853 0.106143 0.675391 0.066 Uiso 0.456(6) 1 calc R U P E 2
O1B O 0.62214(12) 0.5618(3) 0.76008(10) 0.0724(10) Uani 1 1 d . . . . .
O1BS O 0.44034(11) 0.3680(2) 0.68616(9) 0.0611(9) Uani 1 1 d . . . . .
O2B O 0.58252(12) 0.5456(3) 0.79450(9) 0.0670(9) Uani 1 1 d . . . . .
O3B O 0.5198(7) 0.029(3) 0.7018(5) 0.051(3) Uani 0.456(6) 1 d D . P E 2
O4B O 0.5611(4) 0.0056(9) 0.6676(3) 0.053(3) Uani 0.456(6) 1 d D U P E 2
C1C C 0.2818(5) 1.2740(6) 0.2835(3) 0.073(3) Uani 0.651(8) 1 d D . P F 1
F1C F 0.2959(4) 1.2175(5) 0.31034(15) 0.144(4) Uani 0.651(8) 1 d D . P F 1
F2C F 0.2447(3) 1.3032(12) 0.2837(3) 0.156(6) Uani 0.651(8) 1 d D . P F 1
F3C F 0.3115(4) 1.3450(8) 0.2898(2) 0.154(5) Uani 0.651(8) 1 d D . P F 1
O1C O 0.2585(3) 1.1263(4) 0.24575(14) 0.078(2) Uani 0.651(8) 1 d D . P F 1
O2C O 0.3233(2) 1.2136(6) 0.24089(18) 0.094(3) Uani 0.651(8) 1 d D . P F 1
O3C O 0.2515(6) 1.2911(12) 0.2187(4) 0.105(6) Uani 0.651(8) 1 d D . P F 1
S1C S 0.27806(19) 1.2206(4) 0.24149(13) 0.0619(12) Uani 0.651(8) 1 d D . P F 1
C43 C 0.2858(8) 1.3109(12) 0.2784(5) 0.073(3) Uani 0.349(8) 1 d D . P F 2
F1 F 0.2997(4) 1.3976(7) 0.2682(3) 0.089(4) Uani 0.349(8) 1 d D . P F 2
F2 F 0.3164(3) 1.2728(11) 0.3011(3) 0.078(5) Uani 0.349(8) 1 d D . P F 2
F3 F 0.2515(6) 1.3495(10) 0.2853(5) 0.095(7) Uani 0.349(8) 1 d D . P F 2
S1 S 0.2609(3) 1.2188(7) 0.2445(2) 0.069(3) Uani 0.349(8) 1 d D . P F 2
O6 O 0.2962(5) 1.1483(10) 0.2471(3) 0.082(4) Uani 0.349(8) 1 d D . P F 2
O7 O 0.2465(7) 1.2819(15) 0.2150(5) 0.061(7) Uani 0.349(8) 1 d D . P F 2
O8 O 0.2190(4) 1.1763(8) 0.2453(3) 0.079(4) Uani 0.349(8) 1 d D . P F 2
O9 O 0.2493(5) 1.0741(14) 0.3486(3) 0.068(4) Uani 0.431(18) 1 d D . P A 2
C44 C 0.2331(6) 1.0805(16) 0.3129(3) 0.095(6) Uani 0.431(18) 1 d D U P A 2
H44A H 0.251636 1.129469 0.305810 0.114 Uiso 0.431(18) 1 calc R U P A 2
H44B H 0.200757 1.103011 0.304351 0.114 Uiso 0.431(18) 1 calc R U P A 2
C1F C 0.2368(8) 0.9818(13) 0.2995(5) 0.076(6) Uani 0.431(18) 1 d D U P A 2
H1FA H 0.233530 0.988065 0.276067 0.113 Uiso 0.431(18) 1 calc R U P A 2
H1FB H 0.212573 0.938251 0.301451 0.113 Uiso 0.431(18) 1 calc R U P A 2
H1FC H 0.266764 0.952858 0.312069 0.113 Uiso 0.431(18) 1 calc R U P A 2
C31C C 0.4188(5) 0.137(2) 0.6263(4) 0.053(6) Uani 0.456(6) 1 d D U P E 2
C32C C 0.4355(5) 0.1306(11) 0.6009(3) 0.058(4) Uani 0.456(6) 1 d D . P E 2
C33C C 0.4806(5) 0.0939(12) 0.6156(3) 0.066(4) Uani 0.456(6) 1 d D . P E 2
C34C C 0.4901(7) 0.078(4) 0.6487(6) 0.057(9) Uani 0.456(6) 1 d D . P E 2
C36C C 0.4296(7) 0.2638(12) 0.5563(4) 0.105(6) Uani 0.456(6) 1 d D . P E 2
H36D H 0.415413 0.275969 0.532327 0.158 Uiso 0.456(6) 1 calc R U P E 2
H36E H 0.462923 0.259452 0.562297 0.158 Uiso 0.456(6) 1 calc R U P E 2
H36F H 0.422129 0.318952 0.568507 0.158 Uiso 0.456(6) 1 calc R U P E 2
C35C C 0.4118(5) 0.1671(11) 0.5650(3) 0.069(4) Uani 0.456(6) 1 d D . P E 2
H35C H 0.414884 0.114418 0.549726 0.082 Uiso 0.456(6) 1 calc R U P E 2
H35D H 0.378704 0.175260 0.560921 0.082 Uiso 0.456(6) 1 calc R U P E 2
C37C C 0.5151(5) 0.0839(12) 0.5973(4) 0.100(4) Uani 0.456(6) 1 d D . P E 2
H37C H 0.498733 0.087278 0.573021 0.120 Uiso 0.456(6) 1 calc R U P E 2
H37D H 0.530842 0.018357 0.602627 0.120 Uiso 0.456(6) 1 calc R U P E 2
C38C C 0.5520(7) 0.1725(18) 0.6088(6) 0.137(5) Uani 0.456(6) 1 d D . P E 2
H38D H 0.547501 0.218715 0.590216 0.206 Uiso 0.456(6) 1 calc R U P E 2
H38E H 0.582969 0.144298 0.615716 0.206 Uiso 0.456(6) 1 calc R U P E 2
H38F H 0.548142 0.208607 0.627492 0.206 Uiso 0.456(6) 1 calc R U P E 2
C10C C 0.4209(7) 0.618(3) 0.7151(14) 0.042(10) Uani 0.320(8) 1 d D . P D 2
C11C C 0.3958(5) 0.6785(12) 0.7280(5) 0.051(6) Uani 0.320(8) 1 d D . P D 2
C12C C 0.3506(5) 0.6369(11) 0.7188(4) 0.048(5) Uani 0.320(8) 1 d D . P D 2
C13C C 0.3513(5) 0.5517(14) 0.7001(6) 0.041(8) Uani 0.320(8) 1 d D . P D 2
C14C C 0.4121(9) 0.7692(17) 0.7507(7) 0.082(12) Uani 0.320(8) 1 d D . P D 2
H14C H 0.390728 0.825334 0.741293 0.098 Uiso 0.320(8) 1 calc R U P D 2
H14D H 0.442524 0.789343 0.750515 0.098 Uiso 0.320(8) 1 calc R U P D 2
C15C C 0.4158(7) 0.7537(16) 0.7873(5) 0.071(6) Uani 0.320(8) 1 d D . P D 2
H15D H 0.385210 0.758117 0.788808 0.107 Uiso 0.320(8) 1 calc R U P D 2
H15E H 0.435544 0.805479 0.801246 0.107 Uiso 0.320(8) 1 calc R U P D 2
H15F H 0.428864 0.687571 0.794883 0.107 Uiso 0.320(8) 1 calc R U P D 2
C16C C 0.3103(5) 0.6827(9) 0.7263(4) 0.052(4) Uani 0.320(8) 1 d D . P D 2
H16C H 0.282806 0.683194 0.705829 0.062 Uiso 0.320(8) 1 calc R U P D 2
H16D H 0.317607 0.752790 0.733751 0.062 Uiso 0.320(8) 1 calc R U P D 2
C17C C 0.2996(6) 0.6209(10) 0.7545(4) 0.060(5) Uani 0.320(8) 1 d D . P D 2
H17D H 0.291111 0.552227 0.746752 0.090 Uiso 0.320(8) 1 calc R U P D 2
H17E H 0.274332 0.652630 0.759263 0.090 Uiso 0.320(8) 1 calc R U P D 2
H17F H 0.326947 0.619728 0.774697 0.090 Uiso 0.320(8) 1 calc R U P D 2
C45 C 0.1163(4) 0.8062(17) 0.1701(5) 0.081(3) Uani 0.56(3) 1 d D . P B 2
F4 F 0.1032(5) 0.8949(14) 0.1613(4) 0.101(5) Uani 0.56(3) 1 d D U P B 2
F5 F 0.0902(6) 0.7604(14) 0.1406(5) 0.090(5) Uani 0.56(3) 1 d D U P B 2
F6 F 0.1071(5) 0.7859(15) 0.1989(3) 0.100(5) Uani 0.56(3) 1 d D U P B 2
O10 O 0.5327(6) 0.019(2) 0.7072(4) 0.051(3) Uani 0.544(6) 1 d D . P E 1
C39C C 0.5333(5) 0.0551(12) 0.6807(4) 0.050(4) Uani 0.544(6) 1 d D U P E 1
O4C O 0.5710(4) 0.0424(11) 0.6724(4) 0.104(5) Uani 0.544(6) 1 d D U P E 1
C40C C 0.6051(5) -0.0245(13) 0.6953(4) 0.089(3) Uani 0.544(6) 1 d D . P E 1
H40C H 0.623841 -0.057882 0.683883 0.107 Uiso 0.544(6) 1 calc R U P E 1
H40D H 0.590107 -0.076135 0.704413 0.107 Uiso 0.544(6) 1 calc R U P E 1
C41C C 0.6340(4) 0.0439(8) 0.7222(3) 0.086(4) Uani 0.544(6) 1 d D . P E 1
H41D H 0.646790 0.097013 0.712390 0.128 Uiso 0.544(6) 1 calc R U P E 1
H41E H 0.658991 0.005551 0.738071 0.128 Uiso 0.544(6) 1 calc R U P E 1
H41F H 0.615073 0.073637 0.733789 0.128 Uiso 0.544(6) 1 calc R U P E 1


_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
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 C2 1.509(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.483(14) . ?
C1AS H1AD 0.9800 . ?
C1AS H1AE 0.9800 . ?
C1AS H1AF 0.9800 . ?
C1AS C2AS 1.479(9) . ?
C1D F1D 1.269(18) . ?
C1D F2D 1.38(2) . ?
C1D F3D 1.39(3) . ?
C1D S1D 1.804(13) . ?
C1E F1E 1.341(5) . ?
C1E F2E 1.338(5) . ?
C1E F3E 1.324(5) . ?
C1E S1E 1.807(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.480(7) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C2 O1 1.443(5) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A O1A 1.439(9) . ?
C2AS H2AC 0.9900 . ?
C2AS H2AD 0.9900 . ?
C2AS O1AS 1.425(6) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S O1S 1.443(5) . ?
C3 C4 1.447(6) . ?
C3 O1 1.348(5) . ?
C3 O2 1.224(5) . ?
C3A C4A 1.457(7) . ?
C3A O1A 1.352(9) . ?
C3A O2A 1.215(6) . ?
C3A O9 1.355(12) . ?
C3AS H3AA 0.9900 . ?
C3AS H3AB 0.9900 . ?
C3AS C4AS 1.492(8) . ?
C3AS O1AS 1.444(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.498(7) . ?
C3S O1S 1.429(5) . ?
C03T H03A 0.9800 . ?
C03T H03B 0.9800 . ?
C03T H03C 0.9800 . ?
C03T C050 1.469(10) . ?
C4 C5 1.389(7) . ?
C4 N1 1.378(5) . ?
C4A C5A 1.395(7) . ?
C4A N1A 1.361(5) . ?
C4AS H4AA 0.9800 . ?
C4AS H4AB 0.9800 . ?
C4AS H4AC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 C6 1.417(6) . ?
C5 C8 1.499(7) . ?
C5A C6A 1.434(7) . ?
C5A C8A 1.502(7) . ?
C6 C7 1.396(6) . ?
C6 C10 1.498(7) . ?
C6A C7A 1.372(7) . ?
C6A C10A 1.513(8) . ?
C7 C12 1.463(6) . ?
C7 N1 1.374(5) . ?
C7A C12A 1.467(7) . ?
C7A N1A 1.384(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(8) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.537(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.536(8) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.549(7) . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12 C13 1.383(6) . ?
C12 N2 1.363(5) . ?
C12A C13A 1.379(6) . ?
C12A N2A 1.363(5) . ?
C13 C14 1.423(6) . ?
C13 C16 1.491(6) . ?
C13A C14A 1.435(6) . ?
C13A C16A 1.503(6) . ?
C14 C15 1.414(6) . ?
C14 C18 1.497(6) . ?
C14A C15A 1.393(6) . ?
C14A C18A 1.492(6) . ?
C15 C20 1.444(6) . ?
C15 N2 1.381(5) . ?
C15A C20A 1.450(6) . ?
C15A N2A 1.359(6) . ?
C16 H16G 0.9900 . ?
C16 H16H 0.9900 . ?
C16 C17 1.534(7) . ?
C16A H16E 0.9900 . ?
C16A H16F 0.9900 . ?
C16A C17A 1.504(7) . ?
C17 H17J 0.9800 . ?
C17 H17K 0.9800 . ?
C17 H17L 0.9800 . ?
C17A H17G 0.9800 . ?
C17A H17H 0.9800 . ?
C17A H17I 0.9800 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.534(7) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.520(7) . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C19 H19G 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C20 C21 1.392(6) . ?
C20 N3 1.346(5) . ?
C20A C21A 1.397(6) . ?
C20A N3A 1.354(5) . ?
C21 H21 0.9500 . ?
C21 N4 1.346(5) . ?
C21A H21A 0.9500 . ?
C21A N4A 1.352(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(6) . ?
C22 N4 1.347(5) . ?
C22A H22D 0.9500 . ?
C22A C23A 1.387(6) . ?
C22A N4A 1.345(5) . ?
C23 C24 1.446(6) . ?
C23 N3 1.355(5) . ?
C23A C25A 1.437(6) . ?
C23A N3A 1.356(6) . ?
C24 C25 1.406(6) . ?
C24 N5 1.376(5) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24A N4A 1.481(6) . ?
C25 C26 1.415(6) . ?
C25 C28 1.504(6) . ?
C25A C26A 1.412(6) . ?
C25A N5A 1.393(6) . ?
C26 C27 1.393(6) . ?
C26 C30 1.506(6) . ?
C26A C27A 1.433(7) . ?
C26A C29A 1.518(8) . ?
C27 C32 1.458(6) . ?
C27 N5 1.361(5) . ?
C027 H02A 0.9800 . ?
C027 H02B 0.9800 . ?
C027 H02C 0.9800 . ?
C027 N4 1.477(5) . ?
C27A C28A 1.383(7) . ?
C27A C31A 1.507(7) . ?
C28 H28D 0.9900 . ?
C28 H28E 0.9900 . ?
C28 C29 1.513(9) . ?
C28A C33A 1.485(7) . ?
C28A N5A 1.351(6) . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C29 H29G 0.9800 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.556(9) . ?
C30 H30G 0.9900 . ?
C30 H30H 0.9900 . ?
C30 C31 1.501(7) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.512(10) . ?
C32 C33 1.396(6) . ?
C32 N6 1.363(5) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33 C34 1.408(6) . ?
C33 C36 1.504(7) . ?
C33A C34A 1.364(8) . ?
C33A N6A 1.364(6) . ?
C34 C35 1.391(7) . ?
C34 C38 1.514(7) . ?
C34A C35A 1.415(8) . ?
C34A C37A 1.531(10) . ?
C35 C40 1.443(7) . ?
C35 N6 1.393(6) . ?
C35A C36A 1.380(8) . ?
C35A C39A 1.522(9) . ?
C36 H36G 0.9900 . ?
C36 H36H 0.9900 . ?
C36 C37 1.539(7) . ?
C36A C41A 1.455(8) . ?
C36A N6A 1.390(6) . ?
C37 H37G 0.9800 . ?
C37 H37H 0.9800 . ?
C37 H37I 0.9800 . ?
C37A H37E 0.9900 . ?
C37A H37F 0.9900 . ?
C37A C38A 1.419(11) . ?
C38 H38J 0.9900 . ?
C38 H38K 0.9900 . ?
C38 C39 1.514(7) . ?
C38A H38G 0.9800 . ?
C38A H38H 0.9800 . ?
C38A H38I 0.9800 . ?
C39 H39C 0.9800 . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.570(13) . ?
C40 O3 1.334(6) . ?
C40 O4 1.234(6) . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C40A H40G 0.9800 . ?
C41 H41G 0.9900 . ?
C41 H41H 0.9900 . ?
C41 C42 1.482(9) . ?
C41 O3 1.457(6) . ?
C41A O3A 1.209(7) . ?
C41A O4A 1.366(11) . ?
C41A O5 1.396(11) . ?
C42 H42E 0.9800 . ?
C42 H42F 0.9800 . ?
C42 H42G 0.9800 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.503(9) . ?
C42A O4A 1.436(9) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.491(10) . ?
C42B O5 1.436(9) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C050 H05D 0.9900 . ?
C050 H05E 0.9900 . ?
C050 O02M 1.393(8) . ?
C052 H05F 0.9900 . ?
C052 H05G 0.9900 . ?
C052 C053 1.447(10) . ?
C052 O02M 1.372(8) . ?
C053 H05H 0.9800 . ?
C053 H05I 0.9800 . ?
C053 H05J 0.9800 . ?
N1 H1 0.8800 . ?
N1A H1A 0.8800 . ?
N2 H2 0.8800 . ?
N2A H2A 0.8800 . ?
N5 H5 0.8800 . ?
N5A H5A 0.8800 . ?
N6 H6 0.8800 . ?
N6A H6A 0.8800 . ?
O1D S1D 1.432(3) . ?
O1E S1E 1.440(3) . ?
O2D S1D 1.420(3) . ?
O2E S1E 1.437(3) . ?
O3D S1D 1.424(3) . ?
O3E S1E 1.451(3) . ?
S1D C45 1.806(11) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C2B 1.602(10) . ?
C1BS H1BD 0.9800 . ?
C1BS H1BE 0.9800 . ?
C1BS H1BF 0.9800 . ?
C1BS C2BS 1.505(10) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B O1B 1.451(7) . ?
C2BS H2BD 0.9900 . ?
C2BS H2BE 0.9900 . ?
C2BS O1BS 1.437(7) . ?
C3B C4B 1.448(7) . ?
C3B O1B 1.333(6) . ?
C3B O2B 1.222(6) . ?
C3BS H3BA 0.9900 . ?
C3BS H3BB 0.9900 . ?
C3BS C4BS 1.508(9) . ?
C3BS O1BS 1.408(7) . ?
C4B C5B 1.384(7) . ?
C4B N1B 1.381(6) . ?
C4BS H4BA 0.9800 . ?
C4BS H4BB 0.9800 . ?
C4BS H4BC 0.9800 . ?
C5B C6B 1.409(7) . ?
C5B C048 1.498(7) . ?
C6B C7B 1.385(7) . ?
C6B C8B 1.528(8) . ?
C7B C10B 1.465(11) . ?
C7B N1B 1.361(6) . ?
C7B C10C 1.517(16) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.527(10) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B C11B 1.348(13) . ?
C10B N2B 1.339(10) . ?
C11B C12B 1.411(10) . ?
C11B C14B 1.514(11) . ?
C12B C13B 1.380(10) . ?
C12B C16B 1.504(10) . ?
C13B C18B 1.450(9) . ?
C13B N2B 1.391(9) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B C15B 1.542(18) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C16B C17B 1.646(12) . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C18B C19B 1.384(6) . ?
C18B N3B 1.351(5) . ?
C18B C13C 1.467(14) . ?
C19B H19B 0.9500 . ?
C19B N4B 1.348(5) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.386(6) . ?
C20B N4B 1.344(5) . ?
C21B C23B 1.444(6) . ?
C21B N3B 1.341(5) . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C22B N4B 1.472(5) . ?
C23B C24B 1.420(6) . ?
C23B N5B 1.379(6) . ?
C24B C25B 1.422(6) . ?
C24B C27B 1.478(7) . ?
C25B C26B 1.392(7) . ?
C25B C29B 1.501(7) . ?
C26B C31B 1.509(11) . ?
C26B N5B 1.361(6) . ?
C26B C31C 1.463(11) . ?
C27B H27A 0.9900 . ?
C27B H27B 0.9900 . ?
C27B C28B 1.534(7) . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C29B H29A 0.9900 . ?
C29B H29B 0.9900 . ?
C29B C30B 1.510(8) . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C31B C32B 1.375(12) . ?
C31B N6B 1.387(11) . ?
C32B C33B 1.425(11) . ?
C32B C35B 1.525(8) . ?
C33B C34B 1.364(15) . ?
C33B C37B 1.521(8) . ?
C34B N6B 1.400(14) . ?
C34B C39C 1.50(2) . ?
C35B H35A 0.9900 . ?
C35B H35B 0.9900 . ?
C35B C36B 1.503(8) . ?
C36B H36A 0.9800 . ?
C36B H36B 0.9800 . ?
C36B H36C 0.9800 . ?
C37B H37A 0.9900 . ?
C37B H37B 0.9900 . ?
C37B C38B 1.547(9) . ?
C38B H38A 0.9800 . ?
C38B H38B 0.9800 . ?
C38B H38C 0.9800 . ?
C39B O3B 1.228(14) . ?
C39B O4B 1.342(13) . ?
C39B C34C 1.38(2) . ?
C40B H40A 0.9900 . ?
C40B H40B 0.9900 . ?
C40B C41B 1.518(10) . ?
C40B O4B 1.457(9) . ?
C41B H41A 0.9800 . ?
C41B H41B 0.9800 . ?
C41B H41C 0.9800 . ?
C048 H04A 0.9900 . ?
C048 H04B 0.9900 . ?
C048 C058 1.543(9) . ?
C058 H05A 0.9800 . ?
C058 H05B 0.9800 . ?
C058 H05C 0.9800 . ?
N1B H1B 0.8800 . ?
N2B H2B 0.8800 . ?
N2B H2BC 0.8800 . ?
N2B C10C 1.379(16) . ?
N2B C13C 1.409(14) . ?
N5B H5B 0.8800 . ?
N6B H6B 0.8800 . ?
N6B H6BA 0.8800 . ?
N6B C31C 1.379(12) . ?
N6B C34C 1.391(14) . ?
C1C F1C 1.317(12) . ?
C1C F2C 1.223(16) . ?
C1C F3C 1.287(13) . ?
C1C S1C 1.906(10) . ?
O1C S1C 1.440(7) . ?
O2C S1C 1.423(8) . ?
O3C S1C 1.401(12) . ?
C43 F1 1.362(17) . ?
C43 F2 1.21(2) . ?
C43 F3 1.31(2) . ?
C43 S1 1.855(14) . ?
S1 O6 1.425(12) . ?
S1 O7 1.457(16) . ?
S1 O8 1.436(13) . ?
O9 C44 1.442(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C1F 1.458(17) . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
C31C C32C 1.365(13) . ?
C32C C33C 1.413(13) . ?
C32C C35C 1.539(13) . ?
C33C C34C 1.362(15) . ?
C33C C37C 1.543(13) . ?
C36C H36D 0.9800 . ?
C36C H36E 0.9800 . ?
C36C H36F 0.9800 . ?
C36C C35C 1.505(15) . ?
C35C H35C 0.9900 . ?
C35C H35D 0.9900 . ?
C37C H37C 0.9900 . ?
C37C H37D 0.9900 . ?
C37C C38C 1.604(18) . ?
C38C H38D 0.9800 . ?
C38C H38E 0.9800 . ?
C38C H38F 0.9800 . ?
C10C C11C 1.377(15) . ?
C11C C12C 1.434(14) . ?
C11C C14C 1.527(16) . ?
C12C C13C 1.398(14) . ?
C12C C16C 1.534(14) . ?
C14C H14C 0.9900 . ?
C14C H14D 0.9900 . ?
C14C C15C 1.55(3) . ?
C15C H15D 0.9800 . ?
C15C H15E 0.9800 . ?
C15C H15F 0.9800 . ?
C16C H16C 0.9900 . ?
C16C H16D 0.9900 . ?
C16C C17C 1.592(16) . ?
C17C H17D 0.9800 . ?
C17C H17E 0.9800 . ?
C17C H17F 0.9800 . ?
C45 F4 1.267(16) . ?
C45 F5 1.39(2) . ?
C45 F6 1.39(2) . ?
O10 C39C 1.243(13) . ?
C39C O4C 1.356(11) . ?
O4C C40C 1.470(9) . ?
C40C H40C 0.9900 . ?
C40C H40D 0.9900 . ?
C40C C41C 1.501(10) . ?
C41C H41D 0.9800 . ?
C41C H41E 0.9800 . ?
C41C H41F 0.9800 . ?

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
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AD C1AS H1AE 109.5 . . ?
H1AD C1AS H1AF 109.5 . . ?
H1AE C1AS H1AF 109.5 . . ?
C2AS C1AS H1AD 109.5 . . ?
C2AS C1AS H1AE 109.5 . . ?
C2AS C1AS H1AF 109.5 . . ?
F1D C1D F2D 103.5(16) . . ?
F1D C1D F3D 96.1(15) . . ?
F1D C1D S1D 120.7(15) . . ?
F2D C1D F3D 121(2) . . ?
F2D C1D S1D 112.4(14) . . ?
F3D C1D S1D 103.1(15) . . ?
F1E C1E S1E 111.3(3) . . ?
F2E C1E F1E 106.7(4) . . ?
F2E C1E S1E 112.5(3) . . ?
F3E C1E F1E 107.1(4) . . ?
F3E C1E F2E 106.8(4) . . ?
F3E C1E S1E 112.1(3) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C1 C2 H2C 110.6 . . ?
C1 C2 H2D 110.6 . . ?
H2C C2 H2D 108.7 . . ?
O1 C2 C1 105.8(4) . . ?
O1 C2 H2C 110.6 . . ?
O1 C2 H2D 110.6 . . ?
C1A C2A H2AA 110.0 . . ?
C1A C2A H2AB 110.0 . . ?
H2AA C2A H2AB 108.4 . . ?
O1A C2A C1A 108.5(9) . . ?
O1A C2A H2AA 110.0 . . ?
O1A C2A H2AB 110.0 . . ?
C1AS C2AS H2AC 109.8 . . ?
C1AS C2AS H2AD 109.8 . . ?
H2AC C2AS H2AD 108.3 . . ?
O1AS C2AS C1AS 109.2(5) . . ?
O1AS C2AS H2AC 109.8 . . ?
O1AS C2AS H2AD 109.8 . . ?
C1S C2S H2SA 109.6 . . ?
C1S C2S H2SB 109.6 . . ?
H2SA C2S H2SB 108.1 . . ?
O1S C2S C1S 110.5(4) . . ?
O1S C2S H2SA 109.6 . . ?
O1S C2S H2SB 109.6 . . ?
O1 C3 C4 111.4(4) . . ?
O2 C3 C4 125.5(4) . . ?
O2 C3 O1 123.1(4) . . ?
O1A C3A C4A 117.3(7) . . ?
O2A C3A C4A 123.0(4) . . ?
O2A C3A O1A 118.9(6) . . ?
O2A C3A O9 127.2(7) . . ?
O9 C3A C4A 108.0(8) . . ?
H3AA C3AS H3AB 108.0 . . ?
C4AS C3AS H3AA 109.5 . . ?
C4AS C3AS H3AB 109.5 . . ?
O1AS C3AS H3AA 109.5 . . ?
O1AS C3AS H3AB 109.5 . . ?
O1AS C3AS C4AS 110.9(4) . . ?
H3SA C3S H3SB 108.2 . . ?
C4S C3S H3SA 109.8 . . ?
C4S C3S H3SB 109.8 . . ?
O1S C3S H3SA 109.8 . . ?
O1S C3S H3SB 109.8 . . ?
O1S C3S C4S 109.5(3) . . ?
H03A C03T H03B 109.5 . . ?
H03A C03T H03C 109.5 . . ?
H03B C03T H03C 109.5 . . ?
C050 C03T H03A 109.5 . . ?
C050 C03T H03B 109.5 . . ?
C050 C03T H03C 109.5 . . ?
C5 C4 C3 132.5(4) . . ?
N1 C4 C3 118.5(4) . . ?
N1 C4 C5 109.0(4) . . ?
C5A C4A C3A 133.1(4) . . ?
N1A C4A C3A 117.3(4) . . ?
N1A C4A C5A 109.2(4) . . ?
C3AS C4AS H4AA 109.5 . . ?
C3AS C4AS H4AB 109.5 . . ?
C3AS C4AS H4AC 109.5 . . ?
H4AA C4AS H4AB 109.5 . . ?
H4AA C4AS H4AC 109.5 . . ?
H4AB C4AS H4AC 109.5 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C4 C5 C6 106.4(4) . . ?
C4 C5 C8 128.5(4) . . ?
C6 C5 C8 125.1(5) . . ?
C4A C5A C6A 105.5(4) . . ?
C4A C5A C8A 128.0(5) . . ?
C6A C5A C8A 126.4(5) . . ?
C5 C6 C10 127.1(4) . . ?
C7 C6 C5 108.0(4) . . ?
C7 C6 C10 124.9(4) . . ?
C5A C6A C10A 126.4(5) . . ?
C7A C6A C5A 108.2(4) . . ?
C7A C6A C10A 125.3(5) . . ?
C6 C7 C12 129.5(4) . . ?
N1 C7 C6 107.7(4) . . ?
N1 C7 C12 122.7(4) . . ?
C6A C7A C12A 131.4(4) . . ?
C6A C7A N1A 107.9(4) . . ?
N1A C7A C12A 120.6(4) . . ?
C5 C8 H8A 109.1 . . ?
C5 C8 H8B 109.1 . . ?
C5 C8 C9 112.4(5) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C5A C8A H8AA 109.0 . . ?
C5A C8A H8AB 109.0 . . ?
C5A C8A C9A 112.8(5) . . ?
H8AA C8A H8AB 107.8 . . ?
C9A C8A H8AA 109.0 . . ?
C9A C8A H8AB 109.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C6 C10 H10C 108.9 . . ?
C6 C10 H10D 108.9 . . ?
C6 C10 C11 113.5(4) . . ?
H10C C10 H10D 107.7 . . ?
C11 C10 H10C 108.9 . . ?
C11 C10 H10D 108.9 . . ?
C6A C10A H10A 109.4 . . ?
C6A C10A H10B 109.4 . . ?
C6A C10A C11A 111.0(5) . . ?
H10A C10A H10B 108.0 . . ?
C11A C10A H10A 109.4 . . ?
C11A C10A H10B 109.4 . . ?
C10 C11 H11D 109.5 . . ?
C10 C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13 C12 C7 129.7(4) . . ?
N2 C12 C7 121.0(4) . . ?
N2 C12 C13 109.1(4) . . ?
C13A C12A C7A 130.5(4) . . ?
N2A C12A C7A 121.9(4) . . ?
N2A C12A C13A 107.6(4) . . ?
C12 C13 C14 107.2(4) . . ?
C12 C13 C16 125.5(4) . . ?
C14 C13 C16 127.3(4) . . ?
C12A C13A C14A 107.7(4) . . ?
C12A C13A C16A 124.6(4) . . ?
C14A C13A C16A 127.6(4) . . ?
C13 C14 C18 124.9(4) . . ?
C15 C14 C13 106.8(4) . . ?
C15 C14 C18 128.3(4) . . ?
C13A C14A C18A 125.1(4) . . ?
C15A C14A C13A 105.9(4) . . ?
C15A C14A C18A 129.0(4) . . ?
C14 C15 C20 134.3(4) . . ?
N2 C15 C14 107.4(3) . . ?
N2 C15 C20 118.4(3) . . ?
C14A C15A C20A 133.1(4) . . ?
N2A C15A C14A 108.3(4) . . ?
N2A C15A C20A 118.6(4) . . ?
C13 C16 H16G 108.9 . . ?
C13 C16 H16H 108.9 . . ?
C13 C16 C17 113.2(4) . . ?
H16G C16 H16H 107.8 . . ?
C17 C16 H16G 108.9 . . ?
C17 C16 H16H 108.9 . . ?
C13A C16A H16E 108.7 . . ?
C13A C16A H16F 108.7 . . ?
C13A C16A C17A 114.4(4) . . ?
H16E C16A H16F 107.6 . . ?
C17A C16A H16E 108.7 . . ?
C17A C16A H16F 108.7 . . ?
C16 C17 H17J 109.5 . . ?
C16 C17 H17K 109.5 . . ?
C16 C17 H17L 109.5 . . ?
H17J C17 H17K 109.5 . . ?
H17J C17 H17L 109.5 . . ?
H17K C17 H17L 109.5 . . ?
C16A C17A H17G 109.5 . . ?
C16A C17A H17H 109.5 . . ?
C16A C17A H17I 109.5 . . ?
H17G C17A H17H 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C14 C18 H18C 109.2 . . ?
C14 C18 H18D 109.2 . . ?
C14 C18 C19 112.0(4) . . ?
H18C C18 H18D 107.9 . . ?
C19 C18 H18C 109.2 . . ?
C19 C18 H18D 109.2 . . ?
C14A C18A H18A 109.1 . . ?
C14A C18A H18B 109.1 . . ?
C14A C18A C19A 112.6(4) . . ?
H18A C18A H18B 107.8 . . ?
C19A C18A H18A 109.1 . . ?
C19A C18A H18B 109.1 . . ?
C18 C19 H19E 109.5 . . ?
C18 C19 H19F 109.5 . . ?
C18 C19 H19G 109.5 . . ?
H19E C19 H19F 109.5 . . ?
H19E C19 H19G 109.5 . . ?
H19F C19 H19G 109.5 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19C 109.5 . . ?
C18A C19A H19D 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19A C19A H19D 109.5 . . ?
H19C C19A H19D 109.5 . . ?
C21 C20 C15 124.1(4) . . ?
N3 C20 C15 115.6(4) . . ?
N3 C20 C21 120.3(4) . . ?
C21A C20A C15A 123.4(4) . . ?
N3A C20A C15A 116.1(4) . . ?
N3A C20A C21A 120.4(4) . . ?
C20 C21 H21 120.6 . . ?
N4 C21 C20 118.8(4) . . ?
N4 C21 H21 120.6 . . ?
C20A C21A H21A 120.7 . . ?
N4A C21A C20A 118.7(4) . . ?
N4A C21A H21A 120.7 . . ?
C23 C22 H22 120.5 . . ?
N4 C22 H22 120.5 . . ?
N4 C22 C23 119.1(4) . . ?
C23A C22A H22D 120.4 . . ?
N4A C22A H22D 120.4 . . ?
N4A C22A C23A 119.2(4) . . ?
C22 C23 C24 123.6(4) . . ?
N3 C23 C22 120.5(4) . . ?
N3 C23 C24 115.9(4) . . ?
C22A C23A C25A 124.3(4) . . ?
N3A C23A C22A 120.4(4) . . ?
N3A C23A C25A 115.3(4) . . ?
C25 C24 C23 134.5(4) . . ?
N5 C24 C23 117.7(4) . . ?
N5 C24 C25 107.8(3) . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N4A C24A H24A 109.5 . . ?
N4A C24A H24B 109.5 . . ?
N4A C24A H24C 109.5 . . ?
C24 C25 C26 106.7(4) . . ?
C24 C25 C28 127.3(4) . . ?
C26 C25 C28 126.1(4) . . ?
C26A C25A C23A 134.1(4) . . ?
N5A C25A C23A 118.6(4) . . ?
N5A C25A C26A 107.2(4) . . ?
C25 C26 C30 127.7(4) . . ?
C27 C26 C25 107.5(4) . . ?
C27 C26 C30 124.8(4) . . ?
C25A C26A C27A 106.7(4) . . ?
C25A C26A C29A 126.9(4) . . ?
C27A C26A C29A 126.1(4) . . ?
C26 C27 C32 131.5(4) . . ?
N5 C27 C26 108.4(4) . . ?
N5 C27 C32 119.8(4) . . ?
H02A C027 H02B 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
N4 C027 H02A 109.5 . . ?
N4 C027 H02B 109.5 . . ?
N4 C027 H02C 109.5 . . ?
C26A C27A C31A 126.7(5) . . ?
C28A C27A C26A 106.9(4) . . ?
C28A C27A C31A 126.2(5) . . ?
C25 C28 H28D 108.7 . . ?
C25 C28 H28E 108.7 . . ?
C25 C28 C29 114.4(5) . . ?
H28D C28 H28E 107.6 . . ?
C29 C28 H28D 108.7 . . ?
C29 C28 H28E 108.7 . . ?
C27A C28A C33A 129.8(4) . . ?
N5A C28A C27A 109.7(4) . . ?
N5A C28A C33A 120.5(4) . . ?
C28 C29 H29E 109.5 . . ?
C28 C29 H29F 109.5 . . ?
C28 C29 H29G 109.5 . . ?
H29E C29 H29F 109.5 . . ?
H29E C29 H29G 109.5 . . ?
H29F C29 H29G 109.5 . . ?
C26A C29A H29C 108.3 . . ?
C26A C29A H29D 108.3 . . ?
C26A C29A C30A 115.9(5) . . ?
H29C C29A H29D 107.4 . . ?
C30A C29A H29C 108.3 . . ?
C30A C29A H29D 108.3 . . ?
C26 C30 H30G 108.6 . . ?
C26 C30 H30H 108.6 . . ?
H30G C30 H30H 107.6 . . ?
C31 C30 C26 114.4(4) . . ?
C31 C30 H30G 108.6 . . ?
C31 C30 H30H 108.6 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C30 C31 H31C 109.5 . . ?
C30 C31 H31D 109.5 . . ?
C30 C31 H31E 109.5 . . ?
H31C C31 H31D 109.5 . . ?
H31C C31 H31E 109.5 . . ?
H31D C31 H31E 109.5 . . ?
C27A C31A H31A 108.5 . . ?
C27A C31A H31B 108.5 . . ?
C27A C31A C32A 114.9(6) . . ?
H31A C31A H31B 107.5 . . ?
C32A C31A H31A 108.5 . . ?
C32A C31A H31B 108.5 . . ?
C33 C32 C27 127.5(4) . . ?
N6 C32 C27 123.8(4) . . ?
N6 C32 C33 108.5(4) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C32 C33 C34 107.6(4) . . ?
C32 C33 C36 125.4(4) . . ?
C34 C33 C36 127.0(5) . . ?
C34A C33A C28A 132.4(5) . . ?
C34A C33A N6A 108.0(5) . . ?
N6A C33A C28A 119.5(5) . . ?
C33 C34 C38 125.2(5) . . ?
C35 C34 C33 107.0(4) . . ?
C35 C34 C38 127.6(4) . . ?
C33A C34A C35A 109.2(6) . . ?
C33A C34A C37A 126.7(6) . . ?
C35A C34A C37A 124.1(7) . . ?
C34 C35 C40 132.6(5) . . ?
C34 C35 N6 108.2(4) . . ?
N6 C35 C40 118.9(5) . . ?
C34A C35A C39A 127.6(7) . . ?
C36A C35A C34A 105.6(6) . . ?
C36A C35A C39A 126.6(6) . . ?
C33 C36 H36G 109.3 . . ?
C33 C36 H36H 109.3 . . ?
C33 C36 C37 111.8(4) . . ?
H36G C36 H36H 107.9 . . ?
C37 C36 H36G 109.3 . . ?
C37 C36 H36H 109.3 . . ?
C35A C36A C41A 134.4(6) . . ?
C35A C36A N6A 108.8(5) . . ?
N6A C36A C41A 116.8(6) . . ?
C36 C37 H37G 109.5 . . ?
C36 C37 H37H 109.5 . . ?
C36 C37 H37I 109.5 . . ?
H37G C37 H37H 109.5 . . ?
H37G C37 H37I 109.5 . . ?
H37H C37 H37I 109.5 . . ?
C34A C37A H37E 109.5 . . ?
C34A C37A H37F 109.5 . . ?
H37E C37A H37F 108.1 . . ?
C38A C37A C34A 110.5(8) . . ?
C38A C37A H37E 109.5 . . ?
C38A C37A H37F 109.5 . . ?
C34 C38 H38J 108.9 . . ?
C34 C38 H38K 108.9 . . ?
H38J C38 H38K 107.7 . . ?
C39 C38 C34 113.4(4) . . ?
C39 C38 H38J 108.9 . . ?
C39 C38 H38K 108.9 . . ?
C37A C38A H38G 109.5 . . ?
C37A C38A H38H 109.5 . . ?
C37A C38A H38I 109.5 . . ?
H38G C38A H38H 109.5 . . ?
H38G C38A H38I 109.5 . . ?
H38H C38A H38I 109.5 . . ?
C38 C39 H39C 109.5 . . ?
C38 C39 H39D 109.5 . . ?
C38 C39 H39E 109.5 . . ?
H39C C39 H39D 109.5 . . ?
H39C C39 H39E 109.5 . . ?
H39D C39 H39E 109.5 . . ?
C35A C39A H39A 108.9 . . ?
C35A C39A H39B 108.9 . . ?
C35A C39A C40A 113.2(7) . . ?
H39A C39A H39B 107.8 . . ?
C40A C39A H39A 108.9 . . ?
C40A C39A H39B 108.9 . . ?
O3 C40 C35 113.0(5) . . ?
O4 C40 C35 123.6(5) . . ?
O4 C40 O3 123.4(5) . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
C39A C40A H40G 109.5 . . ?
H40E C40A H40F 109.5 . . ?
H40E C40A H40G 109.5 . . ?
H40F C40A H40G 109.5 . . ?
H41G C41 H41H 108.6 . . ?
C42 C41 H41G 110.5 . . ?
C42 C41 H41H 110.5 . . ?
O3 C41 H41G 110.5 . . ?
O3 C41 H41H 110.5 . . ?
O3 C41 C42 106.4(6) . . ?
O3A C41A C36A 124.1(6) . . ?
O3A C41A O4A 123.5(7) . . ?
O3A C41A O5 122.2(7) . . ?
O4A C41A C36A 110.8(7) . . ?
O5 C41A C36A 111.7(7) . . ?
C41 C42 H42E 109.5 . . ?
C41 C42 H42F 109.5 . . ?
C41 C42 H42G 109.5 . . ?
H42E C42 H42F 109.5 . . ?
H42E C42 H42G 109.5 . . ?
H42F C42 H42G 109.5 . . ?
H42A C42A H42B 108.2 . . ?
C43A C42A H42A 109.8 . . ?
C43A C42A H42B 109.8 . . ?
O4A C42A H42A 109.8 . . ?
O4A C42A H42B 109.8 . . ?
O4A C42A C43A 109.6(9) . . ?
H42C C42B H42D 108.2 . . ?
C43B C42B H42C 109.7 . . ?
C43B C42B H42D 109.7 . . ?
O5 C42B H42C 109.7 . . ?
O5 C42B H42D 109.7 . . ?
O5 C42B C43B 109.6(11) . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C03T C050 H05D 110.8 . . ?
C03T C050 H05E 110.8 . . ?
H05D C050 H05E 108.9 . . ?
O02M C050 C03T 104.7(7) . . ?
O02M C050 H05D 110.8 . . ?
O02M C050 H05E 110.8 . . ?
H05F C052 H05G 107.1 . . ?
C053 C052 H05F 107.7 . . ?
C053 C052 H05G 107.7 . . ?
O02M C052 H05F 107.7 . . ?
O02M C052 H05G 107.7 . . ?
O02M C052 C053 118.3(7) . . ?
C052 C053 H05H 109.5 . . ?
C052 C053 H05I 109.5 . . ?
C052 C053 H05J 109.5 . . ?
H05H C053 H05I 109.5 . . ?
H05H C053 H05J 109.5 . . ?
H05I C053 H05J 109.5 . . ?
C4 N1 H1 125.5 . . ?
C7 N1 C4 108.9(4) . . ?
C7 N1 H1 125.5 . . ?
C4A N1A C7A 109.1(4) . . ?
C4A N1A H1A 125.4 . . ?
C7A N1A H1A 125.4 . . ?
C12 N2 C15 109.5(3) . . ?
C12 N2 H2 125.2 . . ?
C15 N2 H2 125.2 . . ?
C12A N2A H2A 124.8 . . ?
C15A N2A C12A 110.5(4) . . ?
C15A N2A H2A 124.8 . . ?
C20 N3 C23 119.7(3) . . ?
C20A N3A C23A 119.6(4) . . ?
C21 N4 C22 121.5(3) . . ?
C21 N4 C027 119.4(3) . . ?
C22 N4 C027 119.0(3) . . ?
C21A N4A C24A 119.9(4) . . ?
C22A N4A C21A 121.6(4) . . ?
C22A N4A C24A 118.5(4) . . ?
C24 N5 H5 125.2 . . ?
C27 N5 C24 109.6(3) . . ?
C27 N5 H5 125.2 . . ?
C25A N5A H5A 125.3 . . ?
C28A N5A C25A 109.5(4) . . ?
C28A N5A H5A 125.3 . . ?
C32 N6 C35 108.6(4) . . ?
C32 N6 H6 125.7 . . ?
C35 N6 H6 125.7 . . ?
C33A N6A C36A 108.5(5) . . ?
C33A N6A H6A 125.8 . . ?
C36A N6A H6A 125.8 . . ?
C3 O1 C2 117.6(4) . . ?
C3A O1A C2A 119.1(9) . . ?
C2AS O1AS C3AS 113.9(4) . . ?
C3S O1S C2S 113.4(3) . . ?
C052 O02M C050 111.5(7) . . ?
C40 O3 C41 117.4(5) . . ?
C41A O4A C42A 115.5(10) . . ?
C41A O5 C42B 117.6(10) . . ?
O1D S1D C1D 103.3(9) . . ?
O1D S1D C45 103.3(8) . . ?
O2D S1D C1D 97.6(8) . . ?
O2D S1D O1D 114.49(19) . . ?
O2D S1D O3D 114.9(2) . . ?
O2D S1D C45 106.5(7) . . ?
O3D S1D C1D 108.0(8) . . ?
O3D S1D O1D 115.9(2) . . ?
O3D S1D C45 99.3(7) . . ?
O1E S1E C1E 103.0(2) . . ?
O1E S1E O3E 114.7(2) . . ?
O2E S1E C1E 104.1(2) . . ?
O2E S1E O1E 114.78(18) . . ?
O2E S1E O3E 115.15(18) . . ?
O3E S1E C1E 102.8(2) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BD C1BS H1BE 109.5 . . ?
H1BD C1BS H1BF 109.5 . . ?
H1BE C1BS H1BF 109.5 . . ?
C2BS C1BS H1BD 109.5 . . ?
C2BS C1BS H1BE 109.5 . . ?
C2BS C1BS H1BF 109.5 . . ?
C1B C2B H2BA 111.4 . . ?
C1B C2B H2BB 111.4 . . ?
H2BA C2B H2BB 109.3 . . ?
O1B C2B C1B 101.8(6) . . ?
O1B C2B H2BA 111.4 . . ?
O1B C2B H2BB 111.4 . . ?
C1BS C2BS H2BD 110.1 . . ?
C1BS C2BS H2BE 110.1 . . ?
H2BD C2BS H2BE 108.4 . . ?
O1BS C2BS C1BS 108.0(5) . . ?
O1BS C2BS H2BD 110.1 . . ?
O1BS C2BS H2BE 110.1 . . ?
O1B C3B C4B 113.0(5) . . ?
O2B C3B C4B 124.0(5) . . ?
O2B C3B O1B 123.1(5) . . ?
H3BA C3BS H3BB 108.3 . . ?
C4BS C3BS H3BA 109.8 . . ?
C4BS C3BS H3BB 109.8 . . ?
O1BS C3BS H3BA 109.8 . . ?
O1BS C3BS H3BB 109.8 . . ?
O1BS C3BS C4BS 109.2(5) . . ?
C5B C4B C3B 133.4(5) . . ?
N1B C4B C3B 117.6(5) . . ?
N1B C4B C5B 108.5(5) . . ?
C3BS C4BS H4BA 109.5 . . ?
C3BS C4BS H4BB 109.5 . . ?
C3BS C4BS H4BC 109.5 . . ?
H4BA C4BS H4BB 109.5 . . ?
H4BA C4BS H4BC 109.5 . . ?
H4BB C4BS H4BC 109.5 . . ?
C4B C5B C6B 106.0(5) . . ?
C4B C5B C048 128.1(5) . . ?
C6B C5B C048 125.9(5) . . ?
C5B C6B C8B 127.0(5) . . ?
C7B C6B C5B 108.7(5) . . ?
C7B C6B C8B 124.2(5) . . ?
C6B C7B C10B 126.0(14) . . ?
C6B C7B C10C 139(3) . . ?
N1B C7B C6B 107.4(4) . . ?
N1B C7B C10B 126.5(14) . . ?
N1B C7B C10C 114(3) . . ?
C6B C8B H8BA 109.1 . . ?
C6B C8B H8BB 109.1 . . ?
H8BA C8B H8BB 107.9 . . ?
C9B C8B C6B 112.3(6) . . ?
C9B C8B H8BA 109.1 . . ?
C9B C8B H8BB 109.1 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C11B C10B C7B 131.4(8) . . ?
N2B C10B C7B 120.3(10) . . ?
N2B C10B C11B 108.3(7) . . ?
C10B C11B C12B 107.9(7) . . ?
C10B C11B C14B 125.5(8) . . ?
C12B C11B C14B 126.5(8) . . ?
C11B C12B C16B 123.8(7) . . ?
C13B C12B C11B 107.7(7) . . ?
C13B C12B C16B 127.8(7) . . ?
C12B C13B C18B 137.1(7) . . ?
C12B C13B N2B 105.3(6) . . ?
N2B C13B C18B 116.9(7) . . ?
C11B C14B H14A 109.4 . . ?
C11B C14B H14B 109.4 . . ?
C11B C14B C15B 111.0(8) . . ?
H14A C14B H14B 108.0 . . ?
C15B C14B H14A 109.4 . . ?
C15B C14B H14B 109.4 . . ?
C14B C15B H15A 109.5 . . ?
C14B C15B H15B 109.5 . . ?
C14B C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C12B C16B H16A 109.8 . . ?
C12B C16B H16B 109.8 . . ?
C12B C16B C17B 109.5(7) . . ?
H16A C16B H16B 108.2 . . ?
C17B C16B H16A 109.8 . . ?
C17B C16B H16B 109.8 . . ?
C16B C17B H17A 109.5 . . ?
C16B C17B H17B 109.5 . . ?
C16B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C19B C18B C13B 123.2(5) . . ?
C19B C18B C13C 120.8(6) . . ?
N3B C18B C13B 115.8(5) . . ?
N3B C18B C19B 120.7(4) . . ?
N3B C18B C13C 117.1(7) . . ?
C18B C19B H19B 120.6 . . ?
N4B C19B C18B 118.9(4) . . ?
N4B C19B H19B 120.6 . . ?
C21B C20B H20B 120.0 . . ?
N4B C20B H20B 120.0 . . ?
N4B C20B C21B 120.1(4) . . ?
C20B C21B C23B 124.2(4) . . ?
N3B C21B C20B 119.7(4) . . ?
N3B C21B C23B 116.1(4) . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
N4B C22B H22A 109.5 . . ?
N4B C22B H22B 109.5 . . ?
N4B C22B H22C 109.5 . . ?
C24B C23B C21B 133.3(4) . . ?
N5B C23B C21B 119.0(4) . . ?
N5B C23B C24B 107.7(4) . . ?
C23B C24B C25B 106.0(4) . . ?
C23B C24B C27B 126.8(4) . . ?
C25B C24B C27B 127.2(4) . . ?
C24B C25B C29B 126.0(5) . . ?
C26B C25B C24B 108.0(4) . . ?
C26B C25B C29B 126.0(5) . . ?
C25B C26B C31B 135.8(10) . . ?
C25B C26B C31C 124.1(12) . . ?
N5B C26B C25B 108.3(4) . . ?
N5B C26B C31B 115.9(10) . . ?
N5B C26B C31C 127.5(12) . . ?
C24B C27B H27A 109.0 . . ?
C24B C27B H27B 109.0 . . ?
C24B C27B C28B 112.8(4) . . ?
H27A C27B H27B 107.8 . . ?
C28B C27B H27A 109.0 . . ?
C28B C27B H27B 109.0 . . ?
C27B C28B H28A 109.5 . . ?
C27B C28B H28B 109.5 . . ?
C27B C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C25B C29B H29A 108.6 . . ?
C25B C29B H29B 108.6 . . ?
C25B C29B C30B 114.6(5) . . ?
H29A C29B H29B 107.6 . . ?
C30B C29B H29A 108.6 . . ?
C30B C29B H29B 108.6 . . ?
C29B C30B H30A 109.5 . . ?
C29B C30B H30B 109.5 . . ?
C29B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C32B C31B C26B 134.5(9) . . ?
C32B C31B N6B 108.2(8) . . ?
N6B C31B C26B 117.0(9) . . ?
C31B C32B C33B 108.2(8) . . ?
C31B C32B C35B 125.3(9) . . ?
C33B C32B C35B 126.5(9) . . ?
C32B C33B C37B 124.1(9) . . ?
C34B C33B C32B 106.8(8) . . ?
C34B C33B C37B 129.0(10) . . ?
C33B C34B N6B 109.2(10) . . ?
C33B C34B C39C 132.5(12) . . ?
N6B C34B C39C 118.3(12) . . ?
C32B C35B H35A 108.7 . . ?
C32B C35B H35B 108.7 . . ?
H35A C35B H35B 107.6 . . ?
C36B C35B C32B 114.1(11) . . ?
C36B C35B H35A 108.7 . . ?
C36B C35B H35B 108.7 . . ?
C35B C36B H36A 109.5 . . ?
C35B C36B H36B 109.5 . . ?
C35B C36B H36C 109.5 . . ?
H36A C36B H36B 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
C33B C37B H37A 108.9 . . ?
C33B C37B H37B 108.9 . . ?
C33B C37B C38B 113.5(10) . . ?
H37A C37B H37B 107.7 . . ?
C38B C37B H37A 108.9 . . ?
C38B C37B H37B 108.9 . . ?
C37B C38B H38A 109.5 . . ?
C37B C38B H38B 109.5 . . ?
C37B C38B H38C 109.5 . . ?
H38A C38B H38B 109.5 . . ?
H38A C38B H38C 109.5 . . ?
H38B C38B H38C 109.5 . . ?
O3B C39B O4B 125.7(15) . . ?
O3B C39B C34C 118.6(17) . . ?
O4B C39B C34C 114.6(14) . . ?
H40A C40B H40B 109.1 . . ?
C41B C40B H40A 111.2 . . ?
C41B C40B H40B 111.2 . . ?
O4B C40B H40A 111.2 . . ?
O4B C40B H40B 111.2 . . ?
O4B C40B C41B 102.8(12) . . ?
C40B C41B H41A 109.5 . . ?
C40B C41B H41B 109.5 . . ?
C40B C41B H41C 109.5 . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
C5B C048 H04A 109.1 . . ?
C5B C048 H04B 109.1 . . ?
C5B C048 C058 112.3(5) . . ?
H04A C048 H04B 107.9 . . ?
C058 C048 H04A 109.1 . . ?
C058 C048 H04B 109.1 . . ?
C048 C058 H05A 109.5 . . ?
C048 C058 H05B 109.5 . . ?
C048 C058 H05C 109.5 . . ?
H05A C058 H05B 109.5 . . ?
H05A C058 H05C 109.5 . . ?
H05B C058 H05C 109.5 . . ?
C4B N1B H1B 125.4 . . ?
C7B N1B C4B 109.3(4) . . ?
C7B N1B H1B 125.4 . . ?
C10B N2B C13B 110.7(7) . . ?
C10B N2B H2B 124.6 . . ?
C13B N2B H2B 124.6 . . ?
C10C N2B H2BC 127.2 . . ?
C10C N2B C13C 105.5(10) . . ?
C13C N2B H2BC 127.2 . . ?
C21B N3B C18B 119.9(4) . . ?
C19B N4B C22B 119.4(3) . . ?
C20B N4B C19B 120.6(4) . . ?
C20B N4B C22B 119.9(4) . . ?
C23B N5B H5B 125.0 . . ?
C26B N5B C23B 110.0(4) . . ?
C26B N5B H5B 125.0 . . ?
C31B N6B C34B 107.5(9) . . ?
C31B N6B H6B 126.2 . . ?
C34B N6B H6B 126.2 . . ?
C31C N6B H6BA 126.2 . . ?
C31C N6B C34C 107.5(9) . . ?
C34C N6B H6BA 126.2 . . ?
C3B O1B C2B 117.6(5) . . ?
C3BS O1BS C2BS 112.7(5) . . ?
C39B O4B C40B 120.1(11) . . ?
F1C C1C S1C 120.3(7) . . ?
F2C C1C F1C 101.6(12) . . ?
F2C C1C F3C 112.1(11) . . ?
F2C C1C S1C 112.6(10) . . ?
F3C C1C F1C 104.1(11) . . ?
F3C C1C S1C 106.0(8) . . ?
O1C S1C C1C 95.4(5) . . ?
O2C S1C C1C 108.1(6) . . ?
O2C S1C O1C 114.3(6) . . ?
O3C S1C C1C 103.5(8) . . ?
O3C S1C O1C 120.3(9) . . ?
O3C S1C O2C 112.2(8) . . ?
F1 C43 S1 113.9(12) . . ?
F2 C43 F1 111.5(19) . . ?
F2 C43 F3 117.2(17) . . ?
F2 C43 S1 110.3(12) . . ?
F3 C43 F1 96.6(14) . . ?
F3 C43 S1 106.7(15) . . ?
O6 S1 C43 106.2(10) . . ?
O6 S1 O7 116.3(11) . . ?
O6 S1 O8 114.9(10) . . ?
O7 S1 C43 102.5(13) . . ?
O8 S1 C43 112.1(10) . . ?
O8 S1 O7 104.3(11) . . ?
C3A O9 C44 116.8(12) . . ?
O9 C44 H44A 110.0 . . ?
O9 C44 H44B 110.0 . . ?
O9 C44 C1F 108.6(14) . . ?
H44A C44 H44B 108.4 . . ?
C1F C44 H44A 110.0 . . ?
C1F C44 H44B 110.0 . . ?
C44 C1F H1FA 109.5 . . ?
C44 C1F H1FB 109.5 . . ?
C44 C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
N6B C31C C26B 120.7(9) . . ?
C32C C31C C26B 129.2(10) . . ?
C32C C31C N6B 110.1(8) . . ?
C31C C32C C33C 105.5(9) . . ?
C31C C32C C35C 126.7(10) . . ?
C33C C32C C35C 127.5(10) . . ?
C32C C33C C37C 124.6(11) . . ?
C34C C33C C32C 109.6(9) . . ?
C34C C33C C37C 125.5(11) . . ?
C39B C34C N6B 114.9(11) . . ?
C33C C34C C39B 136.9(18) . . ?
C33C C34C N6B 107.3(10) . . ?
H36D C36C H36E 109.5 . . ?
H36D C36C H36F 109.5 . . ?
H36E C36C H36F 109.5 . . ?
C35C C36C H36D 109.5 . . ?
C35C C36C H36E 109.5 . . ?
C35C C36C H36F 109.5 . . ?
C32C C35C H35C 108.4 . . ?
C32C C35C H35D 108.4 . . ?
C36C C35C C32C 115.7(13) . . ?
C36C C35C H35C 108.4 . . ?
C36C C35C H35D 108.4 . . ?
H35C C35C H35D 107.4 . . ?
C33C C37C H37C 109.8 . . ?
C33C C37C H37D 109.8 . . ?
C33C C37C C38C 109.5(13) . . ?
H37C C37C H37D 108.2 . . ?
C38C C37C H37C 109.8 . . ?
C38C C37C H37D 109.8 . . ?
C37C C38C H38D 109.5 . . ?
C37C C38C H38E 109.5 . . ?
C37C C38C H38F 109.5 . . ?
H38D C38C H38E 109.5 . . ?
H38D C38C H38F 109.5 . . ?
H38E C38C H38F 109.5 . . ?
N2B C10C C7B 114.3(13) . . ?
C11C C10C C7B 134.5(12) . . ?
C11C C10C N2B 110.4(10) . . ?
C10C C11C C12C 107.6(10) . . ?
C10C C11C C14C 128.2(15) . . ?
C12C C11C C14C 124.0(14) . . ?
C11C C12C C16C 125.8(11) . . ?
C13C C12C C11C 105.3(10) . . ?
C13C C12C C16C 128.7(12) . . ?
N2B C13C C18B 114.6(10) . . ?
C12C C13C C18B 133.6(12) . . ?
C12C C13C N2B 109.9(10) . . ?
C11C C14C H14C 108.4 . . ?
C11C C14C H14D 108.4 . . ?
C11C C14C C15C 115.5(19) . . ?
H14C C14C H14D 107.5 . . ?
C15C C14C H14C 108.4 . . ?
C15C C14C H14D 108.4 . . ?
C14C C15C H15D 109.5 . . ?
C14C C15C H15E 109.5 . . ?
C14C C15C H15F 109.5 . . ?
H15D C15C H15E 109.5 . . ?
H15D C15C H15F 109.5 . . ?
H15E C15C H15F 109.5 . . ?
C12C C16C H16C 109.4 . . ?
C12C C16C H16D 109.4 . . ?
C12C C16C C17C 111.0(11) . . ?
H16C C16C H16D 108.0 . . ?
C17C C16C H16C 109.4 . . ?
C17C C16C H16D 109.4 . . ?
C16C C17C H17D 109.5 . . ?
C16C C17C H17E 109.5 . . ?
C16C C17C H17F 109.5 . . ?
H17D C17C H17E 109.5 . . ?
H17D C17C H17F 109.5 . . ?
H17E C17C H17F 109.5 . . ?
F4 C45 S1D 112.1(13) . . ?
F4 C45 F5 96.7(15) . . ?
F4 C45 F6 107.5(15) . . ?
F5 C45 S1D 114.1(14) . . ?
F5 C45 F6 119.3(15) . . ?
F6 C45 S1D 106.7(12) . . ?
O10 C39C C34B 128.9(12) . . ?
O10 C39C O4C 119.1(13) . . ?
O4C C39C C34B 111.6(12) . . ?
C39C O4C C40C 113.0(12) . . ?
O4C C40C H40C 110.9 . . ?
O4C C40C H40D 110.9 . . ?
O4C C40C C41C 104.1(13) . . ?
H40C C40C H40D 109.0 . . ?
C41C C40C H40C 110.9 . . ?
C41C C40C H40D 110.9 . . ?
C40C C41C H41D 109.5 . . ?
C40C C41C H41E 109.5 . . ?
C40C C41C H41F 109.5 . . ?
H41D C41C H41E 109.5 . . ?
H41D C41C H41F 109.5 . . ?
H41E C41C H41F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C027 H02A O3C 0.98 2.34 3.082(14) 132.0 1_545 yes
C027 H02A O7 0.98 2.33 3.051(14) 129.4 1_545 yes
C027 H02C O1E 0.98 2.27 3.183(5) 155.4 . yes
N1 H1 O2A 0.88 1.93 2.791(5) 164.2 1_545 yes
N1A H1A O2 0.88 2.01 2.870(5) 164.6 1_565 yes
N2 H2 O1S 0.88 2.08 2.916(4) 158.3 . yes
N2A H2A O1AS 0.88 2.10 2.920(5) 155.6 . yes
N5 H5 O1S 0.88 2.09 2.928(4) 159.5 . yes
N5A H5A O1AS 0.88 2.10 2.954(5) 162.5 . yes
N6 H6 O3A 0.88 2.00 2.868(6) 167.5 . yes
N6A H6A O4 0.88 1.97 2.816(6) 160.4 . yes
C1B H1BA F1 0.98 1.34 2.299(16) 164.2 3_676 yes
N1B H1B O3B 0.88 1.95 2.82(2) 173.3 2_656 yes
N1B H1B O10 0.88 2.03 2.885(19) 164.7 2_656 yes
N2B H2B O1BS 0.88 2.02 2.886(5) 166.6 . yes
N5B H5B O1BS 0.88 2.06 2.932(5) 169.5 . yes
N6B H6B O2B 0.88 1.96 2.827(5) 167.6 2_646 yes

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
C1 C2 O1 C3 174.5(4) . . . . ?
C1A C2A O1A C3A -158.1(9) . . . . ?
C1AS C2AS O1AS C3AS 176.9(4) . . . . ?
C1S C2S O1S C3S -179.4(4) . . . . ?
C3 C4 C5 C6 178.8(4) . . . . ?
C3 C4 C5 C8 -3.9(8) . . . . ?
C3 C4 N1 C7 -179.3(3) . . . . ?
C3A C4A C5A C6A 172.8(5) . . . . ?
C3A C4A C5A C8A -9.8(8) . . . . ?
C3A C4A N1A C7A -174.7(4) . . . . ?
C3A O9 C44 C1F -84(2) . . . . ?
C03T C050 O02M C052 -169.3(5) . . . . ?
C4 C3 O1 C2 176.6(4) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C4 C5 C6 C10 -178.6(4) . . . . ?
C4 C5 C8 C9 -73.7(6) . . . . ?
C4A C3A O1A C2A -177.2(7) . . . . ?
C4A C3A O9 C44 -165.9(12) . . . . ?
C4A C5A C6A C7A 0.5(5) . . . . ?
C4A C5A C6A C10A -176.3(5) . . . . ?
C4A C5A C8A C9A -78.7(7) . . . . ?
C4AS C3AS O1AS C2AS -176.5(4) . . . . ?
C4S C3S O1S C2S -179.7(3) . . . . ?
C5 C4 N1 C7 -0.7(5) . . . . ?
C5 C6 C7 C12 178.1(4) . . . . ?
C5 C6 C7 N1 -0.3(5) . . . . ?
C5 C6 C10 C11 -74.4(6) . . . . ?
C5A C4A N1A C7A -0.8(5) . . . . ?
C5A C6A C7A C12A 179.7(4) . . . . ?
C5A C6A C7A N1A -1.0(5) . . . . ?
C5A C6A C10A C11A 80.6(7) . . . . ?
C6 C5 C8 C9 103.1(5) . . . . ?
C6 C7 C12 C13 -83.1(7) . . . . ?
C6 C7 C12 N2 91.7(6) . . . . ?
C6 C7 N1 C4 0.6(4) . . . . ?
C6A C5A C8A C9A 98.2(7) . . . . ?
C6A C7A C12A C13A 93.0(7) . . . . ?
C6A C7A C12A N2A -86.2(6) . . . . ?
C6A C7A N1A C4A 1.1(5) . . . . ?
C7 C6 C10 C11 107.4(5) . . . . ?
C7 C12 C13 C14 175.1(5) . . . . ?
C7 C12 C13 C16 -7.8(8) . . . . ?
C7 C12 N2 C15 -175.9(4) . . . . ?
C7A C6A C10A C11A -95.7(6) . . . . ?
C7A C12A C13A C14A 180.0(5) . . . . ?
C7A C12A C13A C16A 1.1(8) . . . . ?
C7A C12A N2A C15A -179.8(4) . . . . ?
C8 C5 C6 C7 -177.6(4) . . . . ?
C8 C5 C6 C10 4.0(7) . . . . ?
C8A C5A C6A C7A -176.9(5) . . . . ?
C8A C5A C6A C10A 6.2(8) . . . . ?
C10 C6 C7 C12 -3.5(7) . . . . ?
C10 C6 C7 N1 178.2(4) . . . . ?
C10A C6A C7A C12A -3.5(8) . . . . ?
C10A C6A C7A N1A 175.9(4) . . . . ?
C12 C7 N1 C4 -177.9(4) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C12 C13 C14 C18 -178.4(4) . . . . ?
C12 C13 C16 C17 -88.7(6) . . . . ?
C12A C7A N1A C4A -179.5(4) . . . . ?
C12A C13A C14A C15A 0.4(5) . . . . ?
C12A C13A C14A C18A -178.5(4) . . . . ?
C12A C13A C16A C17A 108.7(6) . . . . ?
C13 C12 N2 C15 -0.1(5) . . . . ?
C13 C14 C15 C20 -179.0(5) . . . . ?
C13 C14 C15 N2 -0.5(5) . . . . ?
C13 C14 C18 C19 84.3(5) . . . . ?
C13A C12A N2A C15A 0.8(5) . . . . ?
C13A C14A C15A C20A -178.5(5) . . . . ?
C13A C14A C15A N2A 0.1(5) . . . . ?
C13A C14A C18A C19A 102.8(5) . . . . ?
C14 C13 C16 C17 87.8(6) . . . . ?
C14 C15 C20 C21 7.2(8) . . . . ?
C14 C15 C20 N3 -173.5(5) . . . . ?
C14 C15 N2 C12 0.3(5) . . . . ?
C14A C13A C16A C17A -70.0(6) . . . . ?
C14A C15A C20A C21A -2.2(8) . . . . ?
C14A C15A C20A N3A 177.1(5) . . . . ?
C14A C15A N2A C12A -0.6(5) . . . . ?
C15 C14 C18 C19 -94.3(6) . . . . ?
C15 C20 C21 N4 179.9(4) . . . . ?
C15 C20 N3 C23 179.2(4) . . . . ?
C15A C14A C18A C19A -75.8(6) . . . . ?
C15A C20A C21A N4A -179.8(4) . . . . ?
C15A C20A N3A C23A -178.7(4) . . . . ?
C16 C13 C14 C15 -176.6(5) . . . . ?
C16 C13 C14 C18 4.5(8) . . . . ?
C16A C13A C14A C15A 179.2(5) . . . . ?
C16A C13A C14A C18A 0.4(8) . . . . ?
C18 C14 C15 C20 -0.1(9) . . . . ?
C18 C14 C15 N2 178.3(4) . . . . ?
C18A C14A C15A C20A 0.3(9) . . . . ?
C18A C14A C15A N2A 178.9(4) . . . . ?
C20 C15 N2 C12 179.1(4) . . . . ?
C20 C21 N4 C22 0.6(6) . . . . ?
C20 C21 N4 C027 179.3(4) . . . . ?
C20A C15A N2A C12A 178.3(4) . . . . ?
C20A C21A N4A C22A -1.0(7) . . . . ?
C20A C21A N4A C24A -179.4(4) . . . . ?
C21 C20 N3 C23 -1.5(6) . . . . ?
C21A C20A N3A C23A 0.6(7) . . . . ?
C22 C23 C24 C25 -6.0(8) . . . . ?
C22 C23 C24 N5 172.0(4) . . . . ?
C22 C23 N3 C20 1.1(6) . . . . ?
C22A C23A C25A C26A -3.6(10) . . . . ?
C22A C23A C25A N5A 179.6(5) . . . . ?
C22A C23A N3A C20A -2.0(7) . . . . ?
C23 C22 N4 C21 -1.0(6) . . . . ?
C23 C22 N4 C027 -179.7(4) . . . . ?
C23 C24 C25 C26 178.0(5) . . . . ?
C23 C24 C25 C28 -1.3(9) . . . . ?
C23 C24 N5 C27 -178.4(4) . . . . ?
C23A C22A N4A C21A -0.3(7) . . . . ?
C23A C22A N4A C24A 178.1(4) . . . . ?
C23A C25A C26A C27A -177.9(6) . . . . ?
C23A C25A C26A C29A 7.9(11) . . . . ?
C23A C25A N5A C28A 179.0(5) . . . . ?
C24 C23 N3 C20 179.3(4) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C24 C25 C26 C30 178.3(5) . . . . ?
C24 C25 C28 C29 -74.6(7) . . . . ?
C25 C24 N5 C27 0.1(5) . . . . ?
C25 C26 C27 C32 -172.9(5) . . . . ?
C25 C26 C27 N5 0.0(6) . . . . ?
C25 C26 C30 C31 -74.3(6) . . . . ?
C25A C23A N3A C20A 177.7(4) . . . . ?
C25A C26A C27A C28A 0.0(7) . . . . ?
C25A C26A C27A C31A -174.9(6) . . . . ?
C25A C26A C29A C30A 72.1(8) . . . . ?
C26 C25 C28 C29 106.1(6) . . . . ?
C26 C27 C32 C33 90.7(7) . . . . ?
C26 C27 C32 N6 -94.6(6) . . . . ?
C26 C27 N5 C24 -0.1(5) . . . . ?
C26A C25A N5A C28A 1.3(6) . . . . ?
C26A C27A C28A C33A 179.2(6) . . . . ?
C26A C27A C28A N5A 0.8(7) . . . . ?
C26A C27A C31A C32A 77.5(8) . . . . ?
C27 C26 C30 C31 103.7(6) . . . . ?
C27 C32 C33 C34 174.7(4) . . . . ?
C27 C32 C33 C36 -7.7(7) . . . . ?
C27 C32 N6 C35 -174.7(4) . . . . ?
C27A C26A C29A C30A -101.0(7) . . . . ?
C27A C28A C33A C34A -84.3(9) . . . . ?
C27A C28A C33A N6A 99.2(7) . . . . ?
C27A C28A N5A C25A -1.3(7) . . . . ?
C28 C25 C26 C27 179.4(5) . . . . ?
C28 C25 C26 C30 -2.4(9) . . . . ?
C28A C27A C31A C32A -96.5(8) . . . . ?
C28A C33A C34A C35A -178.1(5) . . . . ?
C28A C33A C34A C37A -0.2(11) . . . . ?
C28A C33A N6A C36A 178.6(4) . . . . ?
C29A C26A C27A C28A 174.3(6) . . . . ?
C29A C26A C27A C31A -0.7(11) . . . . ?
C30 C26 C27 C32 8.8(9) . . . . ?
C30 C26 C27 N5 -178.3(4) . . . . ?
C31A C27A C28A C33A -5.8(11) . . . . ?
C31A C27A C28A N5A 175.8(6) . . . . ?
C32 C27 N5 C24 173.8(4) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C32 C33 C34 C38 -175.7(4) . . . . ?
C32 C33 C36 C37 -95.3(5) . . . . ?
C33 C32 N6 C35 0.9(4) . . . . ?
C33 C34 C35 C40 174.7(5) . . . . ?
C33 C34 C35 N6 0.2(5) . . . . ?
C33 C34 C38 C39 99.6(6) . . . . ?
C33A C28A N5A C25A -179.9(5) . . . . ?
C33A C34A C35A C36A 0.6(7) . . . . ?
C33A C34A C35A C39A 174.8(6) . . . . ?
C33A C34A C37A C38A 101.5(9) . . . . ?
C34 C33 C36 C37 81.9(6) . . . . ?
C34 C35 C40 O3 11.8(7) . . . . ?
C34 C35 C40 O4 -167.9(5) . . . . ?
C34 C35 N6 C32 -0.7(5) . . . . ?
C34A C33A N6A C36A 1.3(5) . . . . ?
C34A C35A C36A C41A 179.5(6) . . . . ?
C34A C35A C36A N6A 0.2(6) . . . . ?
C34A C35A C39A C40A -96.5(10) . . . . ?
C35 C34 C38 C39 -75.5(7) . . . . ?
C35 C40 O3 C41 -177.0(4) . . . . ?
C35A C34A C37A C38A -80.9(10) . . . . ?
C35A C36A C41A O3A -179.4(6) . . . . ?
C35A C36A C41A O4A -13.3(10) . . . . ?
C35A C36A C41A O5 16.5(11) . . . . ?
C35A C36A N6A C33A -0.9(6) . . . . ?
C36 C33 C34 C35 -177.3(4) . . . . ?
C36 C33 C34 C38 6.7(7) . . . . ?
C36A C35A C39A C40A 76.5(10) . . . . ?
C36A C41A O4A C42A -178.9(8) . . . . ?
C36A C41A O5 C42B 171.3(10) . . . . ?
C37A C34A C35A C36A -177.3(6) . . . . ?
C37A C34A C35A C39A -3.1(11) . . . . ?
C38 C34 C35 C40 -9.4(8) . . . . ?
C38 C34 C35 N6 176.1(4) . . . . ?
C39A C35A C36A C41A 5.2(11) . . . . ?
C39A C35A C36A N6A -174.1(6) . . . . ?
C40 C35 N6 C32 -176.0(4) . . . . ?
C41A C36A N6A C33A 179.6(4) . . . . ?
C42 C41 O3 C40 -163.4(4) . . . . ?
C43A C42A O4A C41A -82.2(17) . . . . ?
C43B C42B O5 C41A 82.0(17) . . . . ?
C053 C052 O02M C050 -70.6(9) . . . . ?
F1D C1D S1D O1D -56(2) . . . . ?
F1D C1D S1D O2D -173.7(19) . . . . ?
F1D C1D S1D O3D 67(2) . . . . ?
F1E C1E S1E O1E -65.3(4) . . . . ?
F1E C1E S1E O2E 174.7(3) . . . . ?
F1E C1E S1E O3E 54.2(4) . . . . ?
F2D C1D S1D O1D 66.4(16) . . . . ?
F2D C1D S1D O2D -51.1(16) . . . . ?
F2D C1D S1D O3D -170.4(14) . . . . ?
F2E C1E S1E O1E 175.1(3) . . . . ?
F2E C1E S1E O2E 55.0(4) . . . . ?
F2E C1E S1E O3E -65.4(4) . . . . ?
F3D C1D S1D O1D -161.6(14) . . . . ?
F3D C1D S1D O2D 81.0(16) . . . . ?
F3D C1D S1D O3D -38.3(18) . . . . ?
F3E C1E S1E O1E 54.7(4) . . . . ?
F3E C1E S1E O2E -65.4(4) . . . . ?
F3E C1E S1E O3E 174.2(3) . . . . ?
N1 C4 C5 C6 0.5(5) . . . . ?
N1 C4 C5 C8 177.8(4) . . . . ?
N1 C7 C12 C13 95.0(6) . . . . ?
N1 C7 C12 N2 -90.2(5) . . . . ?
N1A C4A C5A C6A 0.2(5) . . . . ?
N1A C4A C5A C8A 177.6(4) . . . . ?
N1A C7A C12A C13A -86.3(6) . . . . ?
N1A C7A C12A N2A 94.5(5) . . . . ?
N2 C12 C13 C14 -0.2(5) . . . . ?
N2 C12 C13 C16 176.9(4) . . . . ?
N2 C15 C20 C21 -171.2(4) . . . . ?
N2 C15 C20 N3 8.1(6) . . . . ?
N2A C12A C13A C14A -0.7(5) . . . . ?
N2A C12A C13A C16A -179.6(4) . . . . ?
N2A C15A C20A C21A 179.3(4) . . . . ?
N2A C15A C20A N3A -1.4(6) . . . . ?
N3 C20 C21 N4 0.7(6) . . . . ?
N3 C23 C24 C25 175.9(5) . . . . ?
N3 C23 C24 N5 -6.2(6) . . . . ?
N3A C20A C21A N4A 0.9(7) . . . . ?
N3A C23A C25A C26A 176.7(6) . . . . ?
N3A C23A C25A N5A -0.1(7) . . . . ?
N4 C22 C23 C24 -178.0(4) . . . . ?
N4 C22 C23 N3 0.1(7) . . . . ?
N4A C22A C23A C25A -177.8(5) . . . . ?
N4A C22A C23A N3A 1.9(7) . . . . ?
N5 C24 C25 C26 -0.1(5) . . . . ?
N5 C24 C25 C28 -179.4(5) . . . . ?
N5 C27 C32 C33 -81.5(6) . . . . ?
N5 C27 C32 N6 93.2(5) . . . . ?
N5A C25A C26A C27A -0.8(6) . . . . ?
N5A C25A C26A C29A -175.0(6) . . . . ?
N5A C28A C33A C34A 94.0(7) . . . . ?
N5A C28A C33A N6A -82.6(6) . . . . ?
N6 C32 C33 C34 -0.7(5) . . . . ?
N6 C32 C33 C36 176.9(4) . . . . ?
N6 C35 C40 O3 -174.1(4) . . . . ?
N6 C35 C40 O4 6.1(7) . . . . ?
N6A C33A C34A C35A -1.2(6) . . . . ?
N6A C33A C34A C37A 176.7(6) . . . . ?
N6A C36A C41A O3A -0.1(8) . . . . ?
N6A C36A C41A O4A 165.9(6) . . . . ?
N6A C36A C41A O5 -164.3(7) . . . . ?
O1 C3 C4 C5 1.5(6) . . . . ?
O1 C3 C4 N1 179.6(3) . . . . ?
O1A C3A C4A C5A 20.4(9) . . . . ?
O1A C3A C4A N1A -167.4(6) . . . . ?
O1D S1D C45 F4 56.4(17) . . . . ?
O1D S1D C45 F5 165.0(15) . . . . ?
O1D S1D C45 F6 -61.1(12) . . . . ?
O2 C3 C4 C5 -179.0(4) . . . . ?
O2 C3 C4 N1 -0.8(6) . . . . ?
O2 C3 O1 C2 -2.9(6) . . . . ?
O2A C3A C4A C5A -169.7(5) . . . . ?
O2A C3A C4A N1A 2.5(7) . . . . ?
O2A C3A O1A C2A 12.4(11) . . . . ?
O2A C3A O9 C44 -0.7(19) . . . . ?
O2D S1D C45 F4 -64.5(18) . . . . ?
O2D S1D C45 F5 44.1(17) . . . . ?
O2D S1D C45 F6 178.0(10) . . . . ?
O3A C41A O4A C42A -12.7(13) . . . . ?
O3A C41A O5 C42B 6.8(16) . . . . ?
O3D S1D C45 F4 176.0(16) . . . . ?
O3D S1D C45 F5 -75.4(16) . . . . ?
O3D S1D C45 F6 58.5(12) . . . . ?
O4 C40 O3 C41 2.7(7) . . . . ?
C1B C2B O1B C3B 148.2(5) . . . . ?
C1BS C2BS O1BS C3BS -175.7(5) . . . . ?
C3B C4B C5B C6B -172.7(5) . . . . ?
C3B C4B C5B C048 6.5(9) . . . . ?
C3B C4B N1B C7B 174.7(4) . . . . ?
C4B C3B O1B C2B 173.7(5) . . . . ?
C4B C5B C6B C7B -0.4(6) . . . . ?
C4B C5B C6B C8B 175.8(5) . . . . ?
C4B C5B C048 C058 84.7(8) . . . . ?
C4BS C3BS O1BS C2BS 176.2(4) . . . . ?
C5B C4B N1B C7B 0.9(5) . . . . ?
C5B C6B C7B C10B -177.2(7) . . . . ?
C5B C6B C7B N1B 1.0(6) . . . . ?
C5B C6B C7B C10C -178.2(11) . . . . ?
C5B C6B C8B C9B -85.7(8) . . . . ?
C6B C5B C048 C058 -96.1(8) . . . . ?
C6B C7B C10B C11B -91(3) . . . . ?
C6B C7B C10B N2B 92(3) . . . . ?
C6B C7B N1B C4B -1.2(5) . . . . ?
C6B C7B C10C N2B 70(5) . . . . ?
C6B C7B C10C C11C -98(6) . . . . ?
C7B C6B C8B C9B 89.9(7) . . . . ?
C7B C10B C11B C12B -178(3) . . . . ?
C7B C10B C11B C14B -1(4) . . . . ?
C7B C10B N2B C13B 179.7(19) . . . . ?
C7B C10C C11C C12C 176(6) . . . . ?
C7B C10C C11C C14C -9(9) . . . . ?
C8B C6B C7B C10B 6.5(10) . . . . ?
C8B C6B C7B N1B -175.3(5) . . . . ?
C8B C6B C7B C10C 5.5(14) . . . . ?
C10B C7B N1B C4B 177.0(6) . . . . ?
C10B C11B C12B C13B -1(2) . . . . ?
C10B C11B C12B C16B -172.2(17) . . . . ?
C10B C11B C14B C15B -100(2) . . . . ?
C11B C10B N2B C13B 2(3) . . . . ?
C11B C12B C13B C18B 171.9(14) . . . . ?
C11B C12B C13B N2B 2.3(13) . . . . ?
C11B C12B C16B C17B 80.4(12) . . . . ?
C12B C11B C14B C15B 76.3(15) . . . . ?
C12B C13B C18B C19B -2(2) . . . . ?
C12B C13B C18B N3B 171.8(14) . . . . ?
C12B C13B N2B C10B -2.7(19) . . . . ?
C13B C12B C16B C17B -88.8(13) . . . . ?
C13B C18B C19B N4B 171.3(8) . . . . ?
C13B C18B N3B C21B -172.9(7) . . . . ?
C14B C11B C12B C13B -178.3(11) . . . . ?
C14B C11B C12B C16B 10.7(18) . . . . ?
C16B C12B C13B C18B -17(2) . . . . ?
C16B C12B C13B N2B 172.9(10) . . . . ?
C18B C13B N2B C10B -174.8(17) . . . . ?
C18B C19B N4B C20B 2.0(6) . . . . ?
C18B C19B N4B C22B 178.3(4) . . . . ?
C19B C18B N3B C21B 1.2(6) . . . . ?
C19B C18B C13C N2B -175.3(12) . . . . ?
C19B C18B C13C C12C -12(4) . . . . ?
C20B C21B C23B C24B 13.5(8) . . . . ?
C20B C21B C23B N5B -170.6(4) . . . . ?
C20B C21B N3B C18B 0.4(6) . . . . ?
C21B C20B N4B C19B -0.4(6) . . . . ?
C21B C20B N4B C22B -176.7(4) . . . . ?
C21B C23B C24B C25B 174.6(5) . . . . ?
C21B C23B C24B C27B -5.4(8) . . . . ?
C21B C23B N5B C26B -176.6(4) . . . . ?
C23B C21B N3B C18B -179.1(4) . . . . ?
C23B C24B C25B C26B 2.4(5) . . . . ?
C23B C24B C25B C29B 179.2(5) . . . . ?
C23B C24B C27B C28B -80.0(6) . . . . ?
C24B C23B N5B C26B 0.2(5) . . . . ?
C24B C25B C26B C31B -179.0(8) . . . . ?
C24B C25B C26B N5B -2.3(5) . . . . ?
C24B C25B C26B C31C 174.5(8) . . . . ?
C24B C25B C29B C30B -79.3(7) . . . . ?
C25B C24B C27B C28B 100.0(5) . . . . ?
C25B C26B C31B C32B 75(3) . . . . ?
C25B C26B C31B N6B -98.1(15) . . . . ?
C25B C26B N5B C23B 1.3(5) . . . . ?
C25B C26B C31C N6B -116.6(19) . . . . ?
C25B C26B C31C C32C 64(3) . . . . ?
C26B C25B C29B C30B 97.0(7) . . . . ?
C26B C31B C32B C33B -177(2) . . . . ?
C26B C31B C32B C35B 5(4) . . . . ?
C26B C31B N6B C34B 179(2) . . . . ?
C26B C31C C32C C33C -180(2) . . . . ?
C26B C31C C32C C35C 6(4) . . . . ?
C27B C24B C25B C26B -177.6(5) . . . . ?
C27B C24B C25B C29B -0.8(8) . . . . ?
C29B C25B C26B C31B 4.2(11) . . . . ?
C29B C25B C26B N5B -179.1(5) . . . . ?
C29B C25B C26B C31C -2.3(10) . . . . ?
C31B C26B N5B C23B 178.7(6) . . . . ?
C31B C32B C33B C34B 1(3) . . . . ?
C31B C32B C33B C37B -174.5(16) . . . . ?
C31B C32B C35B C36B -106.6(19) . . . . ?
C32B C31B N6B C34B 4(3) . . . . ?
C32B C33B C34B N6B 1(3) . . . . ?
C32B C33B C34B C39C -180(4) . . . . ?
C32B C33B C37B C38B 98.1(17) . . . . ?
C33B C32B C35B C36B 74.7(18) . . . . ?
C33B C34B N6B C31B -3(3) . . . . ?
C33B C34B C39C O10 177(4) . . . . ?
C33B C34B C39C O4C -10(5) . . . . ?
C34B C33B C37B C38B -77(3) . . . . ?
C34B C39C O4C C40C -167(2) . . . . ?
C35B C32B C33B C34B -180(2) . . . . ?
C35B C32B C33B C37B 4(2) . . . . ?
C37B C33B C34B N6B 176.9(16) . . . . ?
C37B C33B C34B C39C -4(6) . . . . ?
C41B C40B O4B C39B 177.7(17) . . . . ?
C048 C5B C6B C7B -179.7(5) . . . . ?
C048 C5B C6B C8B -3.5(9) . . . . ?
N1B C4B C5B C6B -0.3(5) . . . . ?
N1B C4B C5B C048 179.0(5) . . . . ?
N1B C7B C10B C11B 92(3) . . . . ?
N1B C7B C10B N2B -85(2) . . . . ?
N1B C7B C10C N2B -109(4) . . . . ?
N1B C7B C10C C11C 83(7) . . . . ?
N2B C10B C11B C12B -1(3) . . . . ?
N2B C10B C11B C14B 176.6(13) . . . . ?
N2B C13B C18B C19B 166.6(7) . . . . ?
N2B C13B C18B N3B -19.4(13) . . . . ?
N2B C10C C11C C12C 7(5) . . . . ?
N2B C10C C11C C14C -178(3) . . . . ?
N3B C18B C19B N4B -2.3(6) . . . . ?
N3B C18B C13C N2B 18(2) . . . . ?
N3B C18B C13C C12C -179(2) . . . . ?
N3B C21B C23B C24B -167.1(4) . . . . ?
N3B C21B C23B N5B 8.8(6) . . . . ?
N4B C20B C21B C23B 178.6(4) . . . . ?
N4B C20B C21B N3B -0.8(6) . . . . ?
N5B C23B C24B C25B -1.6(5) . . . . ?
N5B C23B C24B C27B 178.4(4) . . . . ?
N5B C26B C31B C32B -102(2) . . . . ?
N5B C26B C31B N6B 85.3(18) . . . . ?
N5B C26B C31C N6B 60(2) . . . . ?
N5B C26B C31C C32C -120(2) . . . . ?
N6B C31B C32B C33B -3(2) . . . . ?
N6B C31B C32B C35B 177.7(13) . . . . ?
N6B C34B C39C O10 -4(5) . . . . ?
N6B C34B C39C O4C 169(2) . . . . ?
N6B C31C C32C C33C 0(2) . . . . ?
N6B C31C C32C C35C -173.2(15) . . . . ?
O1B C3B C4B C5B -13.4(7) . . . . ?
O1B C3B C4B N1B 174.7(4) . . . . ?
O2B C3B C4B C5B 166.4(5) . . . . ?
O2B C3B C4B N1B -5.5(7) . . . . ?
O2B C3B O1B C2B -6.0(7) . . . . ?
O3B C39B O4B C40B 8(4) . . . . ?
O3B C39B C34C N6B -10(5) . . . . ?
O3B C39B C34C C33C -177(5) . . . . ?
O4B C39B C34C N6B -178(3) . . . . ?
O4B C39B C34C C33C 15(7) . . . . ?
F1 C43 S1 O6 99.9(17) . . . . ?
F1 C43 S1 O7 -22.6(19) . . . . ?
F1 C43 S1 O8 -133.8(15) . . . . ?
F2 C43 S1 O6 -26.4(19) . . . . ?
F2 C43 S1 O7 -148.8(16) . . . . ?
F2 C43 S1 O8 99.9(17) . . . . ?
F3 C43 S1 O6 -154.7(13) . . . . ?
F3 C43 S1 O7 82.8(16) . . . . ?
F3 C43 S1 O8 -28.5(17) . . . . ?
O9 C3A C4A C5A -3.7(11) . . . . ?
O9 C3A C4A N1A 168.5(9) . . . . ?
C31C C26B N5B C23B -175.4(8) . . . . ?
C31C N6B C34C C39B -169(3) . . . . ?
C31C N6B C34C C33C 2(4) . . . . ?
C31C C32C C33C C34C 1(3) . . . . ?
C31C C32C C33C C37C -173.6(18) . . . . ?
C31C C32C C35C C36C 103(2) . . . . ?
C32C C33C C34C C39B 167(5) . . . . ?
C32C C33C C34C N6B -1(4) . . . . ?
C32C C33C C37C C38C 104(2) . . . . ?
C33C C32C C35C C36C -69(2) . . . . ?
C34C C39B O4B C40B 176(3) . . . . ?
C34C N6B C31C C26B 179(3) . . . . ?
C34C N6B C31C C32C -1(3) . . . . ?
C34C C33C C37C C38C -69(3) . . . . ?
C35C C32C C33C C34C 174(3) . . . . ?
C35C C32C C33C C37C 0(3) . . . . ?
C37C C33C C34C C39B -19(7) . . . . ?
C37C C33C C34C N6B 172.7(18) . . . . ?
C10C C7B N1B C4B 178.3(7) . . . . ?
C10C N2B C13C C18B 178(3) . . . . ?
C10C N2B C13C C12C 11(4) . . . . ?
C10C C11C C12C C13C -1(4) . . . . ?
C10C C11C C12C C16C -177(3) . . . . ?
C10C C11C C14C C15C -108(4) . . . . ?
C11C C12C C13C C18B -170(3) . . . . ?
C11C C12C C13C N2B -6(3) . . . . ?
C11C C12C C16C C17C -107.5(19) . . . . ?
C12C C11C C14C C15C 67(3) . . . . ?
C13C C18B C19B N4B -168.4(14) . . . . ?
C13C C18B N3B C21B 167.7(13) . . . . ?
C13C N2B C10C C7B 178(3) . . . . ?
C13C N2B C10C C11C -11(5) . . . . ?
C13C C12C C16C C17C 77(3) . . . . ?
C14C C11C C12C C13C -176(2) . . . . ?
C14C C11C C12C C16C 8(3) . . . . ?
C16C C12C C13C C18B 6(4) . . . . ?
C16C C12C C13C N2B 169.8(16) . . . . ?
O10 C39C O4C C40C 7(3) . . . . ?
C39C C34B N6B C31B 177(3) . . . . ?
C39C O4C C40C C41C -87.8(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
