# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_250207qyw_ch
_database_code_depnum_ccdc_archive 'CCDC 2422478'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng'
;Zhejiang University
China
;
_audit_update_record             
;
2025-02-08 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;
_audit_creation_date             2025-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 Cl3 N3, C84 H72 O6'
_chemical_formula_sum            'C87 H72 Cl3 N3 O6'
_chemical_formula_weight         1361.82
_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'
Cl Cl 0.3281 0.5435 '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'

_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                   13.0442(3)
_cell_length_b                   45.4447(11)
_cell_length_c                   12.4711(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.2980(10)
_cell_angle_gamma                90
_cell_volume                     7130.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.761
_cell_measurement_theta_min      3.171
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1813 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.7448.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            166835
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.954
_diffrn_reflns_theta_min         3.056
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2491146
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9960
_reflns_number_total             13544
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         13544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.034
_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)+(0.0660P)²+5.5381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1548
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C10(H10), C12(H12), C17(H17), C18(H18), C20(H20), C24(H24),
 C25(H25), C28(H28), C30(H30), C35(H35), C36(H36), C38(H38), C40(H40), C44(H44),
  C45(H45), C48(H48), C50(H50), C55(H55), C56(H56), C58(H58), C59(H59),
 C62(H62), C63(H63), C65(H65), C66(H66), C69(H69), C72(H72), C73(H73), C75(H75),
  C76(H76), C81(H81), C82(H82), C84(H84), C85(H85)
2.b Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C77(H77A,H77B,H77C), C78(H78A,
 H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C86(H86A,H86B,H86C),
 C87(H87A,H87B,H87C)
;
_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
Cl1 Cl 0.27031(7) 0.10651(2) 1.31682(6) 0.0647(2) Uani 1 1 d . . . . .
Cl2 Cl 0.38509(7) 0.18804(2) 1.08541(7) 0.0645(2) Uani 1 1 d . . . . .
Cl3 Cl 0.14395(10) 0.10259(3) 0.88858(8) 0.0980(3) Uani 1 1 d . . . . .
N1 N 0.32403(19) 0.14560(5) 1.19210(19) 0.0499(6) Uani 1 1 d . . . . .
N2 N 0.2641(2) 0.14443(6) 0.9948(2) 0.0558(6) Uani 1 1 d . . . . .
N3 N 0.2127(2) 0.10654(5) 1.1019(2) 0.0534(6) Uani 1 1 d . . . . .
C1 C 0.2686(2) 0.12095(6) 1.1895(2) 0.0466(6) Uani 1 1 d . . . . .
C2 C 0.3175(2) 0.15619(6) 1.0907(2) 0.0493(7) Uani 1 1 d . . . . .
C3 C 0.2144(3) 0.11973(7) 1.0072(3) 0.0579(8) Uani 1 1 d . . . . .
O1 O 0.63216(13) 0.17736(4) 1.00886(14) 0.0412(4) Uani 1 1 d . . . . .
O2 O 0.21867(13) 0.25856(3) 1.14309(14) 0.0370(4) Uani 1 1 d . . . . .
O3 O -0.06976(14) 0.16934(4) 0.79229(13) 0.0408(4) Uani 1 1 d . . . . .
O4 O 0.34469(13) 0.06973(3) 0.76724(13) 0.0359(4) Uani 1 1 d . . . . .
O5 O 0.41959(14) 0.04062(4) 1.15899(13) 0.0401(4) Uani 1 1 d . . . . .
O6 O -0.05090(13) 0.11883(3) 1.14569(13) 0.0350(4) Uani 1 1 d . . . . .
C4 C 0.6333(2) 0.15624(5) 1.0877(2) 0.0392(6) Uani 1 1 d . . . . .
C5 C 0.7103(2) 0.16276(6) 1.1808(2) 0.0493(7) Uani 1 1 d . . . . .
H5 H 0.727939 0.151750 1.247941 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7596(2) 0.18901(6) 1.1595(3) 0.0525(7) Uani 1 1 d . . . . .
H6 H 0.816551 0.198937 1.209869 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7109(2) 0.19742(6) 1.0543(2) 0.0437(6) Uani 1 1 d . . . . .
C8 C 0.7271(2) 0.22150(6) 0.9781(2) 0.0489(7) Uani 1 1 d . . . . .
C9 C 0.6421(2) 0.24530(6) 0.9617(2) 0.0428(6) Uani 1 1 d . . . . .
C10 C 0.5789(2) 0.24902(5) 1.0329(2) 0.0395(6) Uani 1 1 d . . . . .
H10 H 0.582242 0.234906 1.089869 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5085(2) 0.27332(5) 1.0240(2) 0.0382(6) Uani 1 1 d . . . . .
C12 C 0.4433(2) 0.27731(5) 1.0970(2) 0.0384(6) Uani 1 1 d . . . . .
H12 H 0.444637 0.262935 1.152681 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3777(2) 0.30141(5) 1.0900(2) 0.0389(6) Uani 1 1 d . . . . .
C14 C 0.3105(2) 0.30614(5) 1.1721(2) 0.0425(6) Uani 1 1 d . . . . .
C15 C 0.2842(2) 0.27725(5) 1.2180(2) 0.0376(6) Uani 1 1 d . . . . .
C16 C 0.2036(2) 0.23393(5) 1.2025(2) 0.0370(5) Uani 1 1 d . . . . .
C17 C 0.2577(2) 0.23724(5) 1.3099(2) 0.0441(6) Uani 1 1 d . . . . .
H17 H 0.260833 0.223549 1.368235 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3091(2) 0.26512(6) 1.3196(2) 0.0461(6) Uani 1 1 d . . . . .
H18 H 0.352963 0.273539 1.385570 0.055 Uiso 1 1 calc R U . . .
C19 C 0.13692(19) 0.21060(5) 1.1400(2) 0.0346(5) Uani 1 1 d . . . . .
C20 C 0.10480(19) 0.21079(5) 1.0246(2) 0.0356(5) Uani 1 1 d . . . . .
H20 H 0.126974 0.226299 0.984762 0.043 Uiso 1 1 calc R U . . .
C21 C 0.03989(19) 0.18828(5) 0.96628(19) 0.0336(5) Uani 1 1 d . . . . .
C22 C 0.0038(2) 0.18985(5) 0.8456(2) 0.0371(5) Uani 1 1 d . . . . .
C23 C -0.0951(2) 0.17579(6) 0.6804(2) 0.0459(7) Uani 1 1 d . . . . .
C24 C -0.0384(3) 0.19939(7) 0.6641(2) 0.0542(7) Uani 1 1 d . . . . .
H24 H -0.040406 0.208247 0.594558 0.065 Uiso 1 1 calc R U . . .
C25 C 0.0245(2) 0.20856(6) 0.7694(2) 0.0477(7) Uani 1 1 d . . . . .
H25 H 0.072119 0.224770 0.783865 0.057 Uiso 1 1 calc R U . . .
C26 C -0.1792(2) 0.15704(7) 0.6065(2) 0.0555(8) Uani 1 1 d . . . . .
C27 C -0.1448(2) 0.12475(6) 0.6101(2) 0.0488(7) Uani 1 1 d . . . . .
C28 C -0.0406(2) 0.11723(6) 0.6220(2) 0.0424(6) Uani 1 1 d . . . . .
H28 H 0.011414 0.132362 0.634894 0.051 Uiso 1 1 calc R U . . .
C29 C -0.0078(2) 0.08777(6) 0.6158(2) 0.0388(6) Uani 1 1 d . . . . .
C30 C 0.0988(2) 0.07972(5) 0.6220(2) 0.0380(6) Uani 1 1 d . . . . .
H30 H 0.151453 0.094675 0.632662 0.046 Uiso 1 1 calc R U . . .
C31 C 0.1281(2) 0.05114(5) 0.6130(2) 0.0385(6) Uani 1 1 d . . . . .
C32 C 0.2398(2) 0.04256(5) 0.6062(2) 0.0388(6) Uani 1 1 d . . . . .
C33 C 0.3213(2) 0.06582(5) 0.6539(2) 0.0369(5) Uani 1 1 d . . . . .
C34 C 0.42276(19) 0.09085(5) 0.7949(2) 0.0348(5) Uani 1 1 d . . . . .
C35 C 0.4485(2) 0.09986(5) 0.7018(2) 0.0396(6) Uani 1 1 d . . . . .
H35 H 0.500332 0.114183 0.697486 0.048 Uiso 1 1 calc R U . . .
C36 C 0.3827(2) 0.08369(5) 0.6113(2) 0.0397(6) Uani 1 1 d . . . . .
H36 H 0.382409 0.085251 0.535282 0.048 Uiso 1 1 calc R U . . .
C37 C 0.46201(19) 0.09839(5) 0.9122(2) 0.0349(5) Uani 1 1 d . . . . .
C38 C 0.52271(19) 0.12369(5) 0.9433(2) 0.0371(5) Uani 1 1 d . . . . .
H38 H 0.536885 0.136116 0.887595 0.044 Uiso 1 1 calc R U . . .
C39 C 0.56301(19) 0.13104(5) 1.0551(2) 0.0372(5) Uani 1 1 d . . . . .
C40 C 0.5416(2) 0.11270(5) 1.1361(2) 0.0392(6) Uani 1 1 d . . . . .
H40 H 0.567057 0.117900 1.212282 0.047 Uiso 1 1 calc R U . . .
C41 C 0.48351(19) 0.08685(5) 1.1070(2) 0.0379(6) Uani 1 1 d . . . . .
C42 C 0.4717(2) 0.06664(6) 1.1935(2) 0.0395(6) Uani 1 1 d . . . . .
C43 C 0.4232(2) 0.02400(6) 1.2524(2) 0.0402(6) Uani 1 1 d . . . . .
C44 C 0.4761(2) 0.03923(6) 1.3429(2) 0.0477(7) Uani 1 1 d . . . . .
H44 H 0.490058 0.032809 1.417915 0.057 Uiso 1 1 calc R U . . .
C45 C 0.5070(2) 0.06657(6) 1.3061(2) 0.0473(6) Uani 1 1 d . . . . .
H45 H 0.545097 0.081872 1.351480 0.057 Uiso 1 1 calc R U . . .
C46 C 0.3749(2) -0.00602(6) 1.2323(2) 0.0426(6) Uani 1 1 d . . . . .
C47 C 0.2527(2) -0.00479(5) 1.1977(2) 0.0393(6) Uani 1 1 d . . . . .
C48 C 0.1970(2) 0.02071(5) 1.2012(2) 0.0366(5) Uani 1 1 d . . . . .
H48 H 0.234875 0.038601 1.221283 0.044 Uiso 1 1 calc R U . . .
C49 C 0.0843(2) 0.02094(5) 1.1753(2) 0.0361(5) Uani 1 1 d . . . . .
C50 C 0.02657(19) 0.04698(5) 1.1840(2) 0.0351(5) Uani 1 1 d . . . . .
H50 H 0.064210 0.064832 1.205759 0.042 Uiso 1 1 calc R U . . .
C51 C -0.0824(2) 0.04692(5) 1.1618(2) 0.0368(5) Uani 1 1 d . . . . .
C52 C -0.1469(2) 0.07425(5) 1.1744(2) 0.0387(6) Uani 1 1 d . . . . .
C53 C -0.0791(2) 0.10034(5) 1.2206(2) 0.0363(5) Uani 1 1 d . . . . .
C54 C 0.00655(19) 0.14153(5) 1.2049(2) 0.0354(5) Uani 1 1 d . . . . .
C55 C 0.0159(2) 0.13743(6) 1.3145(2) 0.0466(6) Uani 1 1 d . . . . .
H55 H 0.052399 0.149824 1.373595 0.056 Uiso 1 1 calc R U . . .
C56 C -0.0395(2) 0.11088(6) 1.3242(2) 0.0471(7) Uani 1 1 d . . . . .
H56 H -0.046944 0.102272 1.391124 0.056 Uiso 1 1 calc R U . . .
C57 C 0.04081(19) 0.16494(5) 1.1414(2) 0.0345(5) Uani 1 1 d . . . . .
C58 C 0.1054(2) 0.18754(5) 1.1980(2) 0.0365(5) Uani 1 1 d . . . . .
H58 H 0.128168 0.187224 1.276892 0.044 Uiso 1 1 calc R U . . .
C59 C 0.00827(19) 0.16530(5) 1.0253(2) 0.0350(5) Uani 1 1 d . . . . .
H59 H -0.035389 0.149935 0.986267 0.042 Uiso 1 1 calc R U . . .
C60 C -0.2147(2) 0.06722(6) 1.2560(3) 0.0535(7) Uani 1 1 d . . . . .
H60A H -0.264440 0.051258 1.225605 0.080 Uiso 1 1 calc R U . . .
H60B H -0.254638 0.084787 1.266280 0.080 Uiso 1 1 calc R U . . .
H60C H -0.168025 0.061149 1.327750 0.080 Uiso 1 1 calc R U . . .
C61 C -0.2205(2) 0.08254(6) 1.0599(2) 0.0477(6) Uani 1 1 d . . . . .
H61A H -0.177683 0.085716 1.007068 0.072 Uiso 1 1 calc R U . . .
H61B H -0.259193 0.100622 1.066755 0.072 Uiso 1 1 calc R U . . .
H61C H -0.271201 0.066563 1.033166 0.072 Uiso 1 1 calc R U . . .
C62 C -0.1375(2) 0.02017(5) 1.1257(2) 0.0435(6) Uani 1 1 d . . . . .
H62 H -0.212978 0.019984 1.107527 0.052 Uiso 1 1 calc R U . . .
C63 C -0.0846(2) -0.00518(6) 1.1166(2) 0.0456(6) Uani 1 1 d . . . . .
H63 H -0.123650 -0.022717 1.092769 0.055 Uiso 1 1 calc R U . . .
C64 C 0.0279(2) -0.00570(5) 1.1424(2) 0.0415(6) Uani 1 1 d . . . . .
C65 C 0.0864(2) -0.03171(6) 1.1388(2) 0.0486(7) Uani 1 1 d . . . . .
H65 H 0.049840 -0.049709 1.116811 0.058 Uiso 1 1 calc R U . . .
C66 C 0.1950(2) -0.03119(6) 1.1666(2) 0.0485(7) Uani 1 1 d . . . . .
H66 H 0.232710 -0.049002 1.165061 0.058 Uiso 1 1 calc R U . . .
C67 C 0.4176(2) -0.02147(6) 1.1421(2) 0.0523(7) Uani 1 1 d . . . . .
H67A H 0.390434 -0.011386 1.070787 0.079 Uiso 1 1 calc R U . . .
H67B H 0.394035 -0.042021 1.134955 0.079 Uiso 1 1 calc R U . . .
H67C H 0.495495 -0.020785 1.163489 0.079 Uiso 1 1 calc R U . . .
C68 C 0.4102(2) -0.02360(6) 1.3412(2) 0.0513(7) Uani 1 1 d . . . . .
H68A H 0.487991 -0.024259 1.365559 0.077 Uiso 1 1 calc R U . . .
H68B H 0.382145 -0.043680 1.328947 0.077 Uiso 1 1 calc R U . . .
H68C H 0.382900 -0.014062 1.398564 0.077 Uiso 1 1 calc R U . . .
C69 C 0.44271(19) 0.07993(5) 0.9940(2) 0.0372(5) Uani 1 1 d . . . . .
H69 H 0.401709 0.062569 0.973252 0.045 Uiso 1 1 calc R U . . .
C70 C 0.2346(3) 0.03921(6) 0.4820(2) 0.0545(7) Uani 1 1 d . . . . .
H70A H 0.182234 0.024083 0.448951 0.082 Uiso 1 1 calc R U . . .
H70B H 0.304560 0.033431 0.474018 0.082 Uiso 1 1 calc R U . . .
H70C H 0.213589 0.058006 0.443988 0.082 Uiso 1 1 calc R U . . .
C71 C 0.2761(2) 0.01331(6) 0.6674(3) 0.0531(7) Uani 1 1 d . . . . .
H71A H 0.275145 0.015184 0.745445 0.080 Uiso 1 1 calc R U . . .
H71B H 0.348391 0.008681 0.663459 0.080 Uiso 1 1 calc R U . . .
H71C H 0.227816 -0.002515 0.632247 0.080 Uiso 1 1 calc R U . . .
C72 C 0.0491(2) 0.02917(6) 0.6002(2) 0.0522(7) Uani 1 1 d . . . . .
H72 H 0.068382 0.009108 0.596757 0.063 Uiso 1 1 calc R U . . .
C73 C -0.0540(3) 0.03611(7) 0.5926(3) 0.0611(8) Uani 1 1 d . . . . .
H73 H -0.105356 0.020825 0.583170 0.073 Uiso 1 1 calc R U . . .
C74 C -0.0861(2) 0.06543(6) 0.5985(2) 0.0495(7) Uani 1 1 d . . . . .
C75 C -0.1930(3) 0.07363(8) 0.5865(3) 0.0677(9) Uani 1 1 d . . . . .
H75 H -0.246115 0.058785 0.574695 0.081 Uiso 1 1 calc R U . . .
C76 C -0.2218(3) 0.10217(8) 0.5913(3) 0.0647(9) Uani 1 1 d . . . . .
H76 H -0.294457 0.107011 0.581924 0.078 Uiso 1 1 calc R U . . .
C77 C -0.1967(3) 0.16771(9) 0.4857(3) 0.0820(12) Uani 1 1 d . . . . .
H77A H -0.219780 0.188305 0.480118 0.123 Uiso 1 1 calc R U . . .
H77B H -0.251402 0.155586 0.436268 0.123 Uiso 1 1 calc R U . . .
H77C H -0.130060 0.166020 0.463899 0.123 Uiso 1 1 calc R U . . .
C78 C -0.2839(3) 0.16135(9) 0.6412(3) 0.0776(11) Uani 1 1 d . . . . .
H78A H -0.276115 0.152831 0.715143 0.116 Uiso 1 1 calc R U . . .
H78B H -0.342264 0.151524 0.587388 0.116 Uiso 1 1 calc R U . . .
H78C H -0.299416 0.182409 0.643163 0.116 Uiso 1 1 calc R U . . .
C79 C 0.3760(3) 0.32443(6) 1.2698(3) 0.0621(9) Uani 1 1 d . . . . .
H79A H 0.441236 0.313783 1.306180 0.093 Uiso 1 1 calc R U . . .
H79B H 0.334167 0.327804 1.323407 0.093 Uiso 1 1 calc R U . . .
H79C H 0.394357 0.343377 1.242246 0.093 Uiso 1 1 calc R U . . .
C80 C 0.2061(3) 0.32250(7) 1.1194(3) 0.0660(9) Uani 1 1 d . . . . .
H80A H 0.222104 0.342362 1.097816 0.099 Uiso 1 1 calc R U . . .
H80B H 0.163580 0.323786 1.173308 0.099 Uiso 1 1 calc R U . . .
H80C H 0.166077 0.311761 1.053413 0.099 Uiso 1 1 calc R U . . .
C81 C 0.3778(2) 0.32279(6) 1.0071(2) 0.0471(6) Uani 1 1 d . . . . .
H81 H 0.334847 0.339862 1.002439 0.057 Uiso 1 1 calc R U . . .
C82 C 0.4383(2) 0.31935(6) 0.9341(2) 0.0518(7) Uani 1 1 d . . . . .
H82 H 0.436085 0.333961 0.879053 0.062 Uiso 1 1 calc R U . . .
C83 C 0.5042(2) 0.29453(6) 0.9385(2) 0.0437(6) Uani 1 1 d . . . . .
C84 C 0.5671(2) 0.28974(7) 0.8641(2) 0.0533(7) Uani 1 1 d . . . . .
H84 H 0.563475 0.303271 0.805109 0.064 Uiso 1 1 calc R U . . .
C85 C 0.6331(2) 0.26610(7) 0.8750(2) 0.0518(7) Uani 1 1 d . . . . .
H85 H 0.674154 0.263454 0.823211 0.062 Uiso 1 1 calc R U . . .
C86 C 0.7307(3) 0.20736(7) 0.8668(3) 0.0654(9) Uani 1 1 d . . . . .
H86A H 0.779019 0.190460 0.881164 0.098 Uiso 1 1 calc R U . . .
H86B H 0.755968 0.221855 0.821530 0.098 Uiso 1 1 calc R U . . .
H86C H 0.659212 0.200774 0.827028 0.098 Uiso 1 1 calc R U . . .
C87 C 0.8359(2) 0.23607(7) 1.0328(3) 0.0655(9) Uani 1 1 d . . . . .
H87A H 0.833025 0.245526 1.102542 0.098 Uiso 1 1 calc R U . . .
H87B H 0.851656 0.250872 0.982248 0.098 Uiso 1 1 calc R U . . .
H87C H 0.891622 0.221012 1.048060 0.098 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
Cl1 C1 1.713(3) . ?
Cl2 C2 1.705(3) . ?
Cl3 C3 1.709(3) . ?
N1 C1 1.329(4) . ?
N1 C2 1.334(4) . ?
N2 C2 1.328(4) . ?
N2 C3 1.325(4) . ?
N3 C1 1.316(4) . ?
N3 C3 1.330(4) . ?
O1 C4 1.372(3) . ?
O1 C7 1.378(3) . ?
O2 C15 1.379(3) . ?
O2 C16 1.385(3) . ?
O3 C22 1.377(3) . ?
O3 C23 1.378(3) . ?
O4 C33 1.377(3) . ?
O4 C34 1.376(3) . ?
O5 C42 1.375(3) . ?
O5 C43 1.378(3) . ?
O6 C53 1.376(3) . ?
O6 C54 1.371(3) . ?
C4 C5 1.352(4) . ?
C4 C39 1.456(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.414(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.353(4) . ?
C7 C8 1.501(4) . ?
C8 C9 1.524(4) . ?
C8 C86 1.541(4) . ?
C8 C87 1.550(4) . ?
C9 C10 1.372(3) . ?
C9 C85 1.417(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.422(3) . ?
C11 C12 1.412(3) . ?
C11 C83 1.428(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(3) . ?
C13 C14 1.527(4) . ?
C13 C81 1.419(4) . ?
C14 C15 1.508(3) . ?
C14 C79 1.535(4) . ?
C14 C80 1.539(4) . ?
C15 C18 1.341(4) . ?
C16 C17 1.347(4) . ?
C16 C19 1.460(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.424(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 C58 1.395(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(3) . ?
C21 C22 1.455(3) . ?
C21 C59 1.401(3) . ?
C22 C25 1.354(4) . ?
C23 C24 1.348(4) . ?
C23 C26 1.499(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.416(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.532(4) . ?
C26 C77 1.541(4) . ?
C26 C78 1.550(4) . ?
C27 C28 1.371(4) . ?
C27 C76 1.411(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.414(4) . ?
C29 C30 1.421(4) . ?
C29 C74 1.415(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.367(3) . ?
C31 C32 1.532(4) . ?
C31 C72 1.414(4) . ?
C32 C33 1.505(3) . ?
C32 C70 1.540(4) . ?
C32 C71 1.544(4) . ?
C33 C36 1.345(3) . ?
C34 C35 1.354(3) . ?
C34 C37 1.458(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.428(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(3) . ?
C37 C69 1.395(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(3) . ?
C39 C40 1.393(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(4) . ?
C41 C42 1.456(3) . ?
C41 C69 1.404(3) . ?
C42 C45 1.358(4) . ?
C43 C44 1.348(4) . ?
C43 C46 1.496(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.420(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.539(4) . ?
C46 C67 1.549(4) . ?
C46 C68 1.538(4) . ?
C47 C48 1.374(3) . ?
C47 C66 1.415(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.421(3) . ?
C49 C50 1.422(3) . ?
C49 C64 1.420(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(3) . ?
C51 C52 1.531(3) . ?
C51 C62 1.424(4) . ?
C52 C53 1.500(4) . ?
C52 C60 1.547(3) . ?
C52 C61 1.542(4) . ?
C53 C56 1.347(4) . ?
C54 C55 1.353(3) . ?
C54 C57 1.465(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.428(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.396(3) . ?
C57 C59 1.398(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C63 1.363(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.417(4) . ?
C64 C65 1.414(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.368(4) . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 0.9500 . ?
C72 C73 1.360(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.404(4) . ?
C74 C75 1.414(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.355(5) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81 0.9500 . ?
C81 C82 1.362(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.410(4) . ?
C83 C84 1.409(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.360(4) . ?
C85 H85 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 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
C1 N1 C2 112.5(3) . . ?
C3 N2 C2 113.1(3) . . ?
C1 N3 C3 112.2(3) . . ?
N1 C1 Cl1 115.2(2) . . ?
N3 C1 Cl1 116.6(2) . . ?
N3 C1 N1 128.2(3) . . ?
N1 C2 Cl2 116.0(2) . . ?
N2 C2 Cl2 117.4(2) . . ?
N2 C2 N1 126.6(3) . . ?
N2 C3 Cl3 116.9(2) . . ?
N2 C3 N3 127.5(3) . . ?
N3 C3 Cl3 115.6(3) . . ?
C4 O1 C7 107.6(2) . . ?
C15 O2 C16 106.58(19) . . ?
C22 O3 C23 107.2(2) . . ?
C34 O4 C33 107.23(18) . . ?
C42 O5 C43 107.63(19) . . ?
C54 O6 C53 107.48(18) . . ?
O1 C4 C39 117.6(2) . . ?
C5 C4 O1 109.1(2) . . ?
C5 C4 C39 133.0(3) . . ?
C4 C5 H5 126.4 . . ?
C4 C5 C6 107.2(3) . . ?
C6 C5 H5 126.4 . . ?
C5 C6 H6 126.3 . . ?
C7 C6 C5 107.4(2) . . ?
C7 C6 H6 126.3 . . ?
O1 C7 C8 115.8(2) . . ?
C6 C7 O1 108.7(2) . . ?
C6 C7 C8 135.3(3) . . ?
C7 C8 C9 112.5(2) . . ?
C7 C8 C86 108.0(2) . . ?
C7 C8 C87 107.4(3) . . ?
C9 C8 C86 111.7(3) . . ?
C9 C8 C87 107.8(2) . . ?
C86 C8 C87 109.5(2) . . ?
C10 C9 C8 122.8(2) . . ?
C10 C9 C85 117.9(3) . . ?
C85 C9 C8 119.1(2) . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.1(2) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C83 118.6(2) . . ?
C12 C11 C10 122.5(2) . . ?
C12 C11 C83 118.9(2) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.1(2) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 121.7(2) . . ?
C12 C13 C81 118.0(2) . . ?
C81 C13 C14 120.2(2) . . ?
C13 C14 C79 108.1(2) . . ?
C13 C14 C80 112.4(2) . . ?
C15 C14 C13 111.1(2) . . ?
C15 C14 C79 107.7(2) . . ?
C15 C14 C80 108.5(2) . . ?
C79 C14 C80 108.8(2) . . ?
O2 C15 C14 116.2(2) . . ?
C18 C15 O2 109.8(2) . . ?
C18 C15 C14 133.9(2) . . ?
O2 C16 C19 116.7(2) . . ?
C17 C16 O2 109.3(2) . . ?
C17 C16 C19 134.0(2) . . ?
C16 C17 H17 126.4 . . ?
C16 C17 C18 107.2(2) . . ?
C18 C17 H17 126.4 . . ?
C15 C18 C17 107.1(2) . . ?
C15 C18 H18 126.4 . . ?
C17 C18 H18 126.4 . . ?
C20 C19 C16 121.6(2) . . ?
C20 C19 C58 119.5(2) . . ?
C58 C19 C16 118.9(2) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 119.1(2) . . ?
C59 C21 C20 119.5(2) . . ?
C59 C21 C22 121.3(2) . . ?
O3 C22 C21 117.4(2) . . ?
C25 C22 O3 109.2(2) . . ?
C25 C22 C21 133.4(2) . . ?
O3 C23 C26 116.3(2) . . ?
C24 C23 O3 109.2(2) . . ?
C24 C23 C26 134.5(3) . . ?
C23 C24 H24 126.3 . . ?
C23 C24 C25 107.5(2) . . ?
C25 C24 H24 126.3 . . ?
C22 C25 C24 107.0(3) . . ?
C22 C25 H25 126.5 . . ?
C24 C25 H25 126.5 . . ?
C23 C26 C27 111.4(2) . . ?
C23 C26 C77 108.5(3) . . ?
C23 C26 C78 108.2(2) . . ?
C27 C26 C77 107.3(2) . . ?
C27 C26 C78 112.7(3) . . ?
C77 C26 C78 108.7(3) . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 C76 118.5(3) . . ?
C76 C27 C26 120.1(3) . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.4(3) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 123.2(2) . . ?
C28 C29 C74 118.1(2) . . ?
C74 C29 C30 118.7(2) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.1(2) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C32 122.5(2) . . ?
C30 C31 C72 118.0(2) . . ?
C72 C31 C32 119.4(2) . . ?
C31 C32 C70 106.8(2) . . ?
C31 C32 C71 111.4(2) . . ?
C33 C32 C31 112.5(2) . . ?
C33 C32 C70 107.8(2) . . ?
C33 C32 C71 108.5(2) . . ?
C70 C32 C71 109.8(2) . . ?
O4 C33 C32 116.0(2) . . ?
C36 C33 O4 109.5(2) . . ?
C36 C33 C32 134.4(2) . . ?
O4 C34 C37 117.1(2) . . ?
C35 C34 O4 109.3(2) . . ?
C35 C34 C37 133.5(2) . . ?
C34 C35 H35 126.6 . . ?
C34 C35 C36 106.8(2) . . ?
C36 C35 H35 126.6 . . ?
C33 C36 C35 107.2(2) . . ?
C33 C36 H36 126.4 . . ?
C35 C36 H36 126.4 . . ?
C38 C37 C34 119.8(2) . . ?
C38 C37 C69 119.5(2) . . ?
C69 C37 C34 120.7(2) . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.9(2) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C4 120.7(2) . . ?
C40 C39 C4 120.0(2) . . ?
C40 C39 C38 119.1(2) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(2) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C42 119.7(2) . . ?
C40 C41 C69 119.1(2) . . ?
C69 C41 C42 121.1(2) . . ?
O5 C42 C41 116.8(2) . . ?
C45 C42 O5 109.1(2) . . ?
C45 C42 C41 134.0(3) . . ?
O5 C43 C46 116.0(2) . . ?
C44 C43 O5 108.8(2) . . ?
C44 C43 C46 135.1(2) . . ?
C43 C44 H44 126.2 . . ?
C43 C44 C45 107.7(2) . . ?
C45 C44 H44 126.2 . . ?
C42 C45 C44 106.8(2) . . ?
C42 C45 H45 126.6 . . ?
C44 C45 H45 126.6 . . ?
C43 C46 C47 111.9(2) . . ?
C43 C46 C67 108.6(2) . . ?
C43 C46 C68 108.1(2) . . ?
C47 C46 C67 111.0(2) . . ?
C68 C46 C47 108.2(2) . . ?
C68 C46 C67 109.0(2) . . ?
C48 C47 C46 122.6(2) . . ?
C48 C47 C66 118.5(2) . . ?
C66 C47 C46 118.9(2) . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.6(2) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 C50 121.8(2) . . ?
C64 C49 C48 119.0(2) . . ?
C64 C49 C50 119.2(2) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.5(2) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 C52 123.0(2) . . ?
C50 C51 C62 118.3(2) . . ?
C62 C51 C52 118.7(2) . . ?
C51 C52 C60 109.0(2) . . ?
C51 C52 C61 109.1(2) . . ?
C53 C52 C51 113.3(2) . . ?
C53 C52 C60 107.0(2) . . ?
C53 C52 C61 108.8(2) . . ?
C61 C52 C60 109.6(2) . . ?
O6 C53 C52 117.3(2) . . ?
C56 C53 O6 109.3(2) . . ?
C56 C53 C52 133.4(2) . . ?
O6 C54 C57 117.2(2) . . ?
C55 C54 O6 109.3(2) . . ?
C55 C54 C57 133.4(2) . . ?
C54 C55 H55 126.6 . . ?
C54 C55 C56 106.8(2) . . ?
C56 C55 H55 126.6 . . ?
C53 C56 C55 107.1(2) . . ?
C53 C56 H56 126.5 . . ?
C55 C56 H56 126.5 . . ?
C58 C57 C54 119.4(2) . . ?
C58 C57 C59 119.5(2) . . ?
C59 C57 C54 121.1(2) . . ?
C19 C58 C57 120.7(2) . . ?
C19 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C21 C59 H59 119.9 . . ?
C57 C59 C21 120.1(2) . . ?
C57 C59 H59 119.9 . . ?
C52 C60 H60A 109.5 . . ?
C52 C60 H60B 109.5 . . ?
C52 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C52 C61 H61A 109.5 . . ?
C52 C61 H61B 109.5 . . ?
C52 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C51 C62 H62 119.2 . . ?
C63 C62 C51 121.6(2) . . ?
C63 C62 H62 119.2 . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.8(2) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C49 118.5(2) . . ?
C65 C64 C49 118.6(2) . . ?
C65 C64 C63 122.8(2) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.6(2) . . ?
C66 C65 H65 119.7 . . ?
C47 C66 H66 119.2 . . ?
C65 C66 C47 121.6(2) . . ?
C65 C66 H66 119.2 . . ?
C46 C67 H67A 109.5 . . ?
C46 C67 H67B 109.5 . . ?
C46 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C46 C68 H68A 109.5 . . ?
C46 C68 H68B 109.5 . . ?
C46 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C37 C69 C41 120.4(2) . . ?
C37 C69 H69 119.8 . . ?
C41 C69 H69 119.8 . . ?
C32 C70 H70A 109.5 . . ?
C32 C70 H70B 109.5 . . ?
C32 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C32 C71 H71A 109.5 . . ?
C32 C71 H71B 109.5 . . ?
C32 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C31 C72 H72 119.2 . . ?
C73 C72 C31 121.5(3) . . ?
C73 C72 H72 119.2 . . ?
C72 C73 H73 119.4 . . ?
C72 C73 C74 121.2(3) . . ?
C74 C73 H73 119.4 . . ?
C73 C74 C29 118.4(3) . . ?
C73 C74 C75 122.9(3) . . ?
C75 C74 C29 118.6(3) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 C74 121.6(3) . . ?
C76 C75 H75 119.2 . . ?
C27 C76 H76 119.7 . . ?
C75 C76 C27 120.7(3) . . ?
C75 C76 H76 119.7 . . ?
C26 C77 H77A 109.5 . . ?
C26 C77 H77B 109.5 . . ?
C26 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C26 C78 H78A 109.5 . . ?
C26 C78 H78B 109.5 . . ?
C26 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C14 C79 H79A 109.5 . . ?
C14 C79 H79B 109.5 . . ?
C14 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C14 C80 H80A 109.5 . . ?
C14 C80 H80B 109.5 . . ?
C14 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C13 C81 H81 119.3 . . ?
C82 C81 C13 121.4(3) . . ?
C82 C81 H81 119.3 . . ?
C81 C82 H82 119.3 . . ?
C81 C82 C83 121.4(3) . . ?
C83 C82 H82 119.3 . . ?
C82 C83 C11 118.2(2) . . ?
C84 C83 C11 118.2(2) . . ?
C84 C83 C82 123.6(3) . . ?
C83 C84 H84 119.4 . . ?
C85 C84 C83 121.2(3) . . ?
C85 C84 H84 119.4 . . ?
C9 C85 H85 119.1 . . ?
C84 C85 C9 121.8(3) . . ?
C84 C85 H85 119.1 . . ?
C8 C86 H86A 109.5 . . ?
C8 C86 H86B 109.5 . . ?
C8 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C8 C87 H87A 109.5 . . ?
C8 C87 H87B 109.5 . . ?
C8 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 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
C1 N1 C2 Cl2 179.39(19) . . . . ?
C1 N1 C2 N2 -0.7(4) . . . . ?
C1 N3 C3 Cl3 180.0(2) . . . . ?
C1 N3 C3 N2 -0.1(4) . . . . ?
C2 N1 C1 Cl1 -178.38(19) . . . . ?
C2 N1 C1 N3 1.3(4) . . . . ?
C2 N2 C3 Cl3 -179.5(2) . . . . ?
C2 N2 C3 N3 0.5(4) . . . . ?
C3 N2 C2 Cl2 179.8(2) . . . . ?
C3 N2 C2 N1 -0.1(4) . . . . ?
C3 N3 C1 Cl1 178.7(2) . . . . ?
C3 N3 C1 N1 -0.9(4) . . . . ?
O1 C4 C5 C6 -0.1(3) . . . . ?
O1 C4 C39 C38 20.0(3) . . . . ?
O1 C4 C39 C40 -164.7(2) . . . . ?
O1 C7 C8 C9 76.8(3) . . . . ?
O1 C7 C8 C86 -46.9(3) . . . . ?
O1 C7 C8 C87 -164.8(2) . . . . ?
O2 C15 C18 C17 0.2(3) . . . . ?
O2 C16 C17 C18 0.1(3) . . . . ?
O2 C16 C19 C20 10.4(3) . . . . ?
O2 C16 C19 C58 -169.9(2) . . . . ?
O3 C22 C25 C24 -0.2(3) . . . . ?
O3 C23 C24 C25 -0.7(3) . . . . ?
O3 C23 C26 C27 -62.5(3) . . . . ?
O3 C23 C26 C77 179.6(2) . . . . ?
O3 C23 C26 C78 61.9(3) . . . . ?
O4 C33 C36 C35 -0.1(3) . . . . ?
O4 C34 C35 C36 0.4(3) . . . . ?
O4 C34 C37 C38 -165.8(2) . . . . ?
O4 C34 C37 C69 16.6(3) . . . . ?
O5 C42 C45 C44 0.4(3) . . . . ?
O5 C43 C44 C45 0.2(3) . . . . ?
O5 C43 C46 C47 -74.5(3) . . . . ?
O5 C43 C46 C67 48.3(3) . . . . ?
O5 C43 C46 C68 166.4(2) . . . . ?
O6 C53 C56 C55 0.4(3) . . . . ?
O6 C54 C55 C56 -0.6(3) . . . . ?
O6 C54 C57 C58 -175.8(2) . . . . ?
O6 C54 C57 C59 5.4(3) . . . . ?
C4 O1 C7 C6 -0.3(3) . . . . ?
C4 O1 C7 C8 176.4(2) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C4 C39 C40 C41 -173.4(2) . . . . ?
C5 C4 C39 C38 -153.1(3) . . . . ?
C5 C4 C39 C40 22.1(4) . . . . ?
C5 C6 C7 O1 0.3(3) . . . . ?
C5 C6 C7 C8 -175.5(3) . . . . ?
C6 C7 C8 C9 -107.7(3) . . . . ?
C6 C7 C8 C86 128.7(3) . . . . ?
C6 C7 C8 C87 10.7(4) . . . . ?
C7 O1 C4 C5 0.2(3) . . . . ?
C7 O1 C4 C39 -174.5(2) . . . . ?
C7 C8 C9 C10 18.5(4) . . . . ?
C7 C8 C9 C85 -166.9(2) . . . . ?
C8 C9 C10 C11 172.6(2) . . . . ?
C8 C9 C85 C84 -172.4(3) . . . . ?
C9 C10 C11 C12 -179.9(2) . . . . ?
C9 C10 C11 C83 -0.3(4) . . . . ?
C10 C9 C85 C84 2.4(4) . . . . ?
C10 C11 C12 C13 177.9(2) . . . . ?
C10 C11 C83 C82 -176.7(2) . . . . ?
C10 C11 C83 C84 2.4(4) . . . . ?
C11 C12 C13 C14 -177.7(2) . . . . ?
C11 C12 C13 C81 -0.7(4) . . . . ?
C11 C83 C84 C85 -2.1(4) . . . . ?
C12 C11 C83 C82 2.9(4) . . . . ?
C12 C11 C83 C84 -178.0(2) . . . . ?
C12 C13 C14 C15 -27.2(3) . . . . ?
C12 C13 C14 C79 90.8(3) . . . . ?
C12 C13 C14 C80 -149.1(3) . . . . ?
C12 C13 C81 C82 1.9(4) . . . . ?
C13 C14 C15 O2 -66.3(3) . . . . ?
C13 C14 C15 C18 115.1(3) . . . . ?
C13 C81 C82 C83 -0.6(4) . . . . ?
C14 C13 C81 C82 178.9(3) . . . . ?
C14 C15 C18 C17 178.8(3) . . . . ?
C15 O2 C16 C17 0.0(3) . . . . ?
C15 O2 C16 C19 -179.4(2) . . . . ?
C16 O2 C15 C14 -179.0(2) . . . . ?
C16 O2 C15 C18 -0.1(3) . . . . ?
C16 C17 C18 C15 -0.2(3) . . . . ?
C16 C19 C20 C21 -179.4(2) . . . . ?
C16 C19 C58 C57 179.4(2) . . . . ?
C17 C16 C19 C20 -168.8(3) . . . . ?
C17 C16 C19 C58 10.9(4) . . . . ?
C19 C16 C17 C18 179.4(3) . . . . ?
C19 C20 C21 C22 177.3(2) . . . . ?
C19 C20 C21 C59 -0.6(3) . . . . ?
C20 C19 C58 C57 -0.9(3) . . . . ?
C20 C21 C22 O3 -172.4(2) . . . . ?
C20 C21 C22 C25 4.7(4) . . . . ?
C20 C21 C59 C57 0.3(3) . . . . ?
C21 C22 C25 C24 -177.5(3) . . . . ?
C22 O3 C23 C24 0.6(3) . . . . ?
C22 O3 C23 C26 -176.7(2) . . . . ?
C22 C21 C59 C57 -177.5(2) . . . . ?
C23 O3 C22 C21 177.6(2) . . . . ?
C23 O3 C22 C25 -0.2(3) . . . . ?
C23 C24 C25 C22 0.5(3) . . . . ?
C23 C26 C27 C28 -34.5(4) . . . . ?
C23 C26 C27 C76 151.2(3) . . . . ?
C24 C23 C26 C27 121.1(3) . . . . ?
C24 C23 C26 C77 3.2(4) . . . . ?
C24 C23 C26 C78 -114.5(4) . . . . ?
C26 C23 C24 C25 175.9(3) . . . . ?
C26 C27 C28 C29 -174.2(2) . . . . ?
C26 C27 C76 C75 175.3(3) . . . . ?
C27 C28 C29 C30 176.5(2) . . . . ?
C27 C28 C29 C74 -1.1(4) . . . . ?
C28 C27 C76 C75 0.8(5) . . . . ?
C28 C29 C30 C31 -178.3(2) . . . . ?
C28 C29 C74 C73 -179.8(3) . . . . ?
C28 C29 C74 C75 1.0(4) . . . . ?
C29 C30 C31 C32 172.9(2) . . . . ?
C29 C30 C31 C72 -1.7(4) . . . . ?
C29 C74 C75 C76 -0.1(5) . . . . ?
C30 C29 C74 C73 2.5(4) . . . . ?
C30 C29 C74 C75 -176.7(3) . . . . ?
C30 C31 C32 C33 22.3(3) . . . . ?
C30 C31 C32 C70 -95.8(3) . . . . ?
C30 C31 C32 C71 144.3(2) . . . . ?
C30 C31 C72 C73 2.5(4) . . . . ?
C31 C32 C33 O4 68.8(3) . . . . ?
C31 C32 C33 C36 -114.6(3) . . . . ?
C31 C72 C73 C74 -0.7(5) . . . . ?
C32 C31 C72 C73 -172.3(3) . . . . ?
C32 C33 C36 C35 -176.8(3) . . . . ?
C33 O4 C34 C35 -0.5(3) . . . . ?
C33 O4 C34 C37 -179.0(2) . . . . ?
C34 O4 C33 C32 177.7(2) . . . . ?
C34 O4 C33 C36 0.4(3) . . . . ?
C34 C35 C36 C33 -0.2(3) . . . . ?
C34 C37 C38 C39 -178.7(2) . . . . ?
C34 C37 C69 C41 178.0(2) . . . . ?
C35 C34 C37 C38 16.1(4) . . . . ?
C35 C34 C37 C69 -161.6(3) . . . . ?
C37 C34 C35 C36 178.6(2) . . . . ?
C37 C38 C39 C4 175.2(2) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C38 C37 C69 C41 0.4(3) . . . . ?
C38 C39 C40 C41 1.9(4) . . . . ?
C39 C4 C5 C6 173.5(3) . . . . ?
C39 C40 C41 C42 173.7(2) . . . . ?
C39 C40 C41 C69 -2.5(4) . . . . ?
C40 C41 C42 O5 -175.7(2) . . . . ?
C40 C41 C42 C45 -0.6(4) . . . . ?
C40 C41 C69 C37 1.3(3) . . . . ?
C41 C42 C45 C44 -175.0(3) . . . . ?
C42 O5 C43 C44 0.1(3) . . . . ?
C42 O5 C43 C46 -177.2(2) . . . . ?
C42 C41 C69 C37 -174.8(2) . . . . ?
C43 O5 C42 C41 176.0(2) . . . . ?
C43 O5 C42 C45 -0.3(3) . . . . ?
C43 C44 C45 C42 -0.3(3) . . . . ?
C43 C46 C47 C48 -8.6(3) . . . . ?
C43 C46 C47 C66 174.8(2) . . . . ?
C44 C43 C46 C47 109.1(3) . . . . ?
C44 C43 C46 C67 -128.1(3) . . . . ?
C44 C43 C46 C68 -10.0(4) . . . . ?
C46 C43 C44 C45 176.7(3) . . . . ?
C46 C47 C48 C49 -176.1(2) . . . . ?
C46 C47 C66 C65 177.7(2) . . . . ?
C47 C48 C49 C50 176.9(2) . . . . ?
C47 C48 C49 C64 -1.7(4) . . . . ?
C48 C47 C66 C65 1.0(4) . . . . ?
C48 C49 C50 C51 -178.3(2) . . . . ?
C48 C49 C64 C63 -179.9(2) . . . . ?
C48 C49 C64 C65 1.4(4) . . . . ?
C49 C50 C51 C52 177.7(2) . . . . ?
C49 C50 C51 C62 -2.1(4) . . . . ?
C49 C64 C65 C66 0.1(4) . . . . ?
C50 C49 C64 C63 1.5(4) . . . . ?
C50 C49 C64 C65 -177.2(2) . . . . ?
C50 C51 C52 C53 -3.9(3) . . . . ?
C50 C51 C52 C60 -122.9(3) . . . . ?
C50 C51 C52 C61 117.5(3) . . . . ?
C50 C51 C62 C63 2.2(4) . . . . ?
C51 C52 C53 O6 89.4(3) . . . . ?
C51 C52 C53 C56 -92.8(3) . . . . ?
C51 C62 C63 C64 -0.4(4) . . . . ?
C52 C51 C62 C63 -177.6(2) . . . . ?
C52 C53 C56 C55 -177.5(3) . . . . ?
C53 O6 C54 C55 0.8(3) . . . . ?
C53 O6 C54 C57 -177.0(2) . . . . ?
C54 O6 C53 C52 177.6(2) . . . . ?
C54 O6 C53 C56 -0.7(3) . . . . ?
C54 C55 C56 C53 0.1(3) . . . . ?
C54 C57 C58 C19 -178.2(2) . . . . ?
C54 C57 C59 C21 178.5(2) . . . . ?
C55 C54 C57 C58 7.1(4) . . . . ?
C55 C54 C57 C59 -171.7(3) . . . . ?
C57 C54 C55 C56 176.7(3) . . . . ?
C58 C19 C20 C21 0.9(3) . . . . ?
C58 C57 C59 C21 -0.3(3) . . . . ?
C59 C21 C22 O3 5.5(3) . . . . ?
C59 C21 C22 C25 -177.4(3) . . . . ?
C59 C57 C58 C19 0.6(3) . . . . ?
C60 C52 C53 O6 -150.5(2) . . . . ?
C60 C52 C53 C56 27.3(4) . . . . ?
C61 C52 C53 O6 -32.1(3) . . . . ?
C61 C52 C53 C56 145.7(3) . . . . ?
C62 C51 C52 C53 175.9(2) . . . . ?
C62 C51 C52 C60 56.9(3) . . . . ?
C62 C51 C52 C61 -62.7(3) . . . . ?
C62 C63 C64 C49 -1.4(4) . . . . ?
C62 C63 C64 C65 177.2(3) . . . . ?
C63 C64 C65 C66 -178.6(3) . . . . ?
C64 C49 C50 C51 0.3(4) . . . . ?
C64 C65 C66 C47 -1.3(4) . . . . ?
C66 C47 C48 C49 0.5(4) . . . . ?
C67 C46 C47 C48 -130.1(3) . . . . ?
C67 C46 C47 C66 53.3(3) . . . . ?
C68 C46 C47 C48 110.4(3) . . . . ?
C68 C46 C47 C66 -66.2(3) . . . . ?
C69 C37 C38 C39 -1.0(3) . . . . ?
C69 C41 C42 O5 0.4(3) . . . . ?
C69 C41 C42 C45 175.6(3) . . . . ?
C70 C32 C33 O4 -173.6(2) . . . . ?
C70 C32 C33 C36 2.9(4) . . . . ?
C71 C32 C33 O4 -54.8(3) . . . . ?
C71 C32 C33 C36 121.7(3) . . . . ?
C72 C31 C32 C33 -163.1(2) . . . . ?
C72 C31 C32 C70 78.8(3) . . . . ?
C72 C31 C32 C71 -41.1(3) . . . . ?
C72 C73 C74 C29 -1.8(5) . . . . ?
C72 C73 C74 C75 177.3(3) . . . . ?
C73 C74 C75 C76 -179.3(3) . . . . ?
C74 C29 C30 C31 -0.8(4) . . . . ?
C74 C75 C76 C27 -0.8(5) . . . . ?
C76 C27 C28 C29 0.2(4) . . . . ?
C77 C26 C27 C28 84.2(3) . . . . ?
C77 C26 C27 C76 -90.1(4) . . . . ?
C78 C26 C27 C28 -156.3(3) . . . . ?
C78 C26 C27 C76 29.4(4) . . . . ?
C79 C14 C15 O2 175.5(2) . . . . ?
C79 C14 C15 C18 -3.1(4) . . . . ?
C80 C14 C15 O2 57.9(3) . . . . ?
C80 C14 C15 C18 -120.7(3) . . . . ?
C81 C13 C14 C15 155.8(2) . . . . ?
C81 C13 C14 C79 -86.1(3) . . . . ?
C81 C13 C14 C80 34.0(3) . . . . ?
C81 C82 C83 C11 -1.8(4) . . . . ?
C81 C82 C83 C84 179.1(3) . . . . ?
C82 C83 C84 C85 177.0(3) . . . . ?
C83 C11 C12 C13 -1.7(4) . . . . ?
C83 C84 C85 C9 -0.3(4) . . . . ?
C85 C9 C10 C11 -2.1(4) . . . . ?
C86 C8 C9 C10 140.1(3) . . . . ?
C86 C8 C9 C85 -45.2(3) . . . . ?
C87 C8 C9 C10 -99.6(3) . . . . ?
C87 C8 C9 C85 75.0(3) . . . . ?

_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_251105_qyw1103
_database_code_depnum_ccdc_archive 'CCDC 2501604'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;
_audit_creation_date             2025-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C8 F4 N2), C84 H71 O6, C H2 Cl2'
_chemical_formula_sum            'C101 H73 Cl2 F8 N4 O6'
_chemical_formula_weight         1661.53
_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'
Cl Cl 0.3281 0.5435 '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'

_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                   13.4122(13)
_cell_length_b                   17.5105(17)
_cell_length_c                   21.7230(17)
_cell_angle_alpha                71.301(3)
_cell_angle_beta                 82.345(4)
_cell_angle_gamma                85.423(4)
_cell_volume                     4785.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8497
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      48.105
_cell_measurement_theta_min      3.268
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.5588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1293 before and 0.0876 after correction.
The Ratio of minimum to maximum transmission is 0.7448.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1722
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.1322
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50363
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        52.500
_diffrn_reflns_theta_max         52.500
_diffrn_reflns_theta_min         2.894
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III M28'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'liquid Metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_type              'Bruker Excillum Metaljet D2+'
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7597
_reflns_number_total             16253
_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 (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         16253
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1687P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.2957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F3, C89
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C15(H15), C16(H16), C19(H19),
 C20(H20), C22(H22), C23(H23), C28(H28), C29(H29), C32(H32), C34(H34), C36(H36),
  C38(H38), C45(H45), C46(H46), C49(H49), C50(H50), C52(H52), C53(H53),
 C58(H58), C59(H59), C62(H62), C63(H63), C69(H69), C70(H70), C73(H73), C74(H74),
  C76(H76), C77(H77), C82(H82), C83(H83)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C79(H79A,H79B,H79C),
 C80(H80A,H80B,H80C)
;
_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
F1 F 0.63382(19) 0.57925(18) 0.91870(14) 0.0842(8) Uani 1 1 d . . . . .
F2 F 0.6420(2) 0.73884(18) 0.89573(15) 0.0954(9) Uani 1 1 d . . . . .
F3 F 0.6564(2) 0.78327(19) 0.66975(15) 0.0997(9) Uani 1 1 d . U . . .
F4 F 0.6501(2) 0.62475(19) 0.69177(14) 0.0947(9) Uani 1 1 d . . . . .
N1 N 0.6389(3) 0.4463(3) 0.8283(2) 0.0899(13) Uani 1 1 d . . . . .
N2 N 0.6651(7) 0.9145(5) 0.7536(3) 0.180(3) Uani 1 1 d . . . . .
C85 C 0.6414(3) 0.5988(3) 0.8056(3) 0.0686(13) Uani 1 1 d . . . . .
C86 C 0.6399(3) 0.6310(3) 0.8552(3) 0.0677(13) Uani 1 1 d . . . . .
C87 C 0.6432(3) 0.7126(3) 0.8448(3) 0.0716(13) Uani 1 1 d . . . . .
C88 C 0.6488(3) 0.7653(3) 0.7824(3) 0.0720(13) Uani 1 1 d . . . . .
C89 C 0.6507(3) 0.7343(4) 0.7305(3) 0.0761(13) Uani 1 1 d . U . . .
C90 C 0.6471(3) 0.6517(3) 0.7435(3) 0.0714(13) Uani 1 1 d . . . . .
C91 C 0.6404(3) 0.5165(4) 0.8162(3) 0.0765(15) Uani 1 1 d . . . . .
C92 C 0.6567(5) 0.8481(4) 0.7691(3) 0.110(2) Uani 1 1 d . . . . .
F5 F 0.13320(19) 0.55293(19) 0.92588(16) 0.0872(8) Uani 1 1 d . . . . .
F6 F 0.1475(2) 0.7156(2) 0.88754(18) 0.1071(10) Uani 1 1 d . . . . .
F7 F 0.1576(2) 0.7233(2) 0.66804(18) 0.1118(11) Uani 1 1 d . . . . .
F8 F 0.1452(2) 0.5636(2) 0.70459(16) 0.1102(11) Uani 1 1 d . . . . .
N3 N 0.1281(3) 0.4036(4) 0.8491(2) 0.1026(16) Uani 1 1 d . . . . .
N4 N 0.1671(6) 0.8742(5) 0.7408(4) 0.175(3) Uani 1 1 d . . . . .
C93 C 0.1398(3) 0.5535(4) 0.8156(3) 0.0754(14) Uani 1 1 d . . . . .
C94 C 0.1406(3) 0.5943(4) 0.8620(3) 0.0770(14) Uani 1 1 d . . . . .
C95 C 0.1471(3) 0.6765(4) 0.8420(3) 0.0832(16) Uani 1 1 d . . . . .
C96 C 0.1533(3) 0.7213(4) 0.7773(3) 0.0837(15) Uani 1 1 d . . . . .
C97 C 0.1527(3) 0.6817(5) 0.7315(3) 0.0862(16) Uani 1 1 d . . . . .
C98 C 0.1462(3) 0.5991(4) 0.7514(3) 0.0826(16) Uani 1 1 d . . . . .
C99 C 0.1333(4) 0.4715(4) 0.8361(3) 0.0739(15) Uani 1 1 d . . . . .
C100 C 0.1594(4) 0.8026(5) 0.7565(3) 0.1004(19) Uani 1 1 d . . . . .
O1 O 0.38039(19) 0.41310(17) 0.81592(13) 0.0563(7) Uani 1 1 d . . . . .
O2 O 0.90315(19) 0.39588(18) 0.80654(14) 0.0587(7) Uani 1 1 d . . . . .
O3 O 0.90009(19) 0.76423(17) 0.88837(13) 0.0587(7) Uani 1 1 d . . . . .
O4 O 0.3702(2) 0.7674(2) 0.91756(14) 0.0669(8) Uani 1 1 d . . . . .
O5 O 0.3967(2) 0.66971(18) 0.65647(14) 0.0615(8) Uani 1 1 d . . . . .
O6 O 0.9226(2) 0.65135(19) 0.63747(15) 0.0644(8) Uani 1 1 d . . . . .
C1 C 0.3903(3) 0.5286(3) 0.8503(2) 0.0540(11) Uani 1 1 d . . . . .
C2 C 0.3882(3) 0.5658(3) 0.8992(2) 0.0591(11) Uani 1 1 d . . . . .
H2 H 0.385233 0.533140 0.943745 0.071 Uiso 1 1 calc R U . . .
C3 C 0.3902(3) 0.6484(3) 0.8840(2) 0.0542(11) Uani 1 1 d . . . . .
C4 C 0.3961(3) 0.6961(3) 0.8188(2) 0.0555(11) Uani 1 1 d . . . . .
H4 H 0.397749 0.753077 0.808079 0.067 Uiso 1 1 calc R U . . .
C5 C 0.3998(3) 0.6612(3) 0.7683(2) 0.0553(11) Uani 1 1 d . . . . .
C6 C 0.3981(3) 0.5776(3) 0.7852(2) 0.0563(11) Uani 1 1 d . . . . .
H6 H 0.402447 0.553285 0.751559 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3827(3) 0.4426(3) 0.8673(2) 0.0556(11) Uani 1 1 d . . . . .
C8 C 0.3698(3) 0.3805(3) 0.9237(2) 0.0725(13) Uani 1 1 d . . . . .
H8 H 0.368220 0.383746 0.966618 0.087 Uiso 1 1 calc R U . . .
C9 C 0.3591(3) 0.3097(3) 0.9072(2) 0.0711(13) Uani 1 1 d . . . . .
H9 H 0.349198 0.256932 0.936891 0.085 Uiso 1 1 calc R U . . .
C10 C 0.3657(3) 0.3317(3) 0.8409(2) 0.0580(11) Uani 1 1 d . . . . .
C11 C 0.3628(3) 0.2881(3) 0.7933(2) 0.0601(11) Uani 1 1 d . . . . .
C12 C 0.3024(3) 0.3400(3) 0.7373(2) 0.0742(14) Uani 1 1 d . . . . .
H12A H 0.235597 0.354348 0.755712 0.111 Uiso 1 1 calc R U . . .
H12B H 0.295299 0.309134 0.707710 0.111 Uiso 1 1 calc R U . . .
H12C H 0.338237 0.389245 0.712947 0.111 Uiso 1 1 calc R U . . .
C13 C 0.3063(4) 0.2087(3) 0.8289(3) 0.0813(15) Uani 1 1 d . . . . .
H13A H 0.343768 0.174539 0.864254 0.122 Uiso 1 1 calc R U . . .
H13B H 0.300945 0.179859 0.797608 0.122 Uiso 1 1 calc R U . . .
H13C H 0.238730 0.221686 0.847179 0.122 Uiso 1 1 calc R U . . .
C14 C 0.4676(3) 0.2660(2) 0.7659(2) 0.0553(11) Uani 1 1 d . . . . .
C15 C 0.4792(4) 0.2288(3) 0.7162(2) 0.0689(13) Uani 1 1 d . . . . .
H15 H 0.420907 0.218519 0.700075 0.083 Uiso 1 1 calc R U . . .
C16 C 0.5719(3) 0.2071(3) 0.6907(2) 0.0671(12) Uani 1 1 d . . . . .
H16 H 0.576686 0.181303 0.658015 0.080 Uiso 1 1 calc R U . . .
C17 C 0.6603(3) 0.2226(3) 0.7124(2) 0.0595(11) Uani 1 1 d . . . . .
C18 C 0.6506(3) 0.2607(2) 0.7619(2) 0.0544(11) Uani 1 1 d . . . . .
C19 C 0.5538(3) 0.2824(2) 0.7872(2) 0.0564(11) Uani 1 1 d . . . . .
H19 H 0.547872 0.308803 0.819513 0.068 Uiso 1 1 calc R U . . .
C20 C 0.7394(3) 0.2748(2) 0.7851(2) 0.0555(11) Uani 1 1 d . . . . .
H20 H 0.733249 0.300902 0.817632 0.067 Uiso 1 1 calc R U . . .
C21 C 0.8335(3) 0.2521(2) 0.7623(2) 0.0551(11) Uani 1 1 d . . . . .
C22 C 0.8413(3) 0.2150(3) 0.7129(2) 0.0654(12) Uani 1 1 d . . . . .
H22 H 0.906046 0.200000 0.695749 0.078 Uiso 1 1 calc R U . . .
C23 C 0.7582(3) 0.1999(3) 0.6892(2) 0.0673(12) Uani 1 1 d . . . . .
H23 H 0.766146 0.173906 0.656498 0.081 Uiso 1 1 calc R U . . .
C24 C 0.9305(3) 0.2645(3) 0.7885(2) 0.0587(11) Uani 1 1 d . . . . .
C25 C 0.9740(3) 0.1818(3) 0.8264(3) 0.0799(14) Uani 1 1 d . . . . .
H25A H 1.033725 0.188904 0.845216 0.120 Uiso 1 1 calc R U . . .
H25B H 0.992849 0.149864 0.796585 0.120 Uiso 1 1 calc R U . . .
H25C H 0.923403 0.153689 0.861497 0.120 Uiso 1 1 calc R U . . .
C26 C 1.0080(3) 0.3082(3) 0.7315(2) 0.0786(15) Uani 1 1 d . . . . .
H26A H 0.976716 0.357948 0.704355 0.118 Uiso 1 1 calc R U . . .
H26B H 1.030888 0.272978 0.704848 0.118 Uiso 1 1 calc R U . . .
H26C H 1.065671 0.321441 0.748985 0.118 Uiso 1 1 calc R U . . .
C27 C 0.9088(3) 0.3134(3) 0.8350(2) 0.0611(12) Uani 1 1 d . . . . .
C28 C 0.8926(3) 0.2956(3) 0.9007(2) 0.0650(12) Uani 1 1 d . . . . .
H28 H 0.891765 0.243220 0.931929 0.078 Uiso 1 1 calc R U . . .
C29 C 0.8768(3) 0.3706(3) 0.9142(2) 0.0651(12) Uani 1 1 d . . . . .
H29 H 0.863112 0.377383 0.956205 0.078 Uiso 1 1 calc R U . . .
C30 C 0.8849(3) 0.4292(3) 0.8572(2) 0.0589(11) Uani 1 1 d . . . . .
C31 C 0.8856(3) 0.5175(3) 0.8363(2) 0.0540(11) Uani 1 1 d . . . . .
C32 C 0.8847(3) 0.5572(3) 0.8824(2) 0.0547(11) Uani 1 1 d . . . . .
H32 H 0.880802 0.526886 0.927533 0.066 Uiso 1 1 calc R U . . .
C33 C 0.8893(3) 0.6417(3) 0.8631(2) 0.0559(11) Uani 1 1 d . . . . .
C34 C 0.8958(3) 0.6850(3) 0.7977(2) 0.0568(11) Uani 1 1 d . . . . .
H34 H 0.899309 0.742084 0.784564 0.068 Uiso 1 1 calc R U . . .
C35 C 0.8975(3) 0.6467(3) 0.7501(2) 0.0556(11) Uani 1 1 d . . . . .
C36 C 0.8926(3) 0.5631(3) 0.7698(2) 0.0573(11) Uani 1 1 d . . . . .
H36 H 0.893947 0.536553 0.737782 0.069 Uiso 1 1 calc R U . . .
C37 C 0.8929(3) 0.6819(3) 0.9126(2) 0.0564(11) Uani 1 1 d . . . . .
C38 C 0.8950(3) 0.6575(3) 0.9782(2) 0.0672(12) Uani 1 1 d . . . . .
H38 H 0.891625 0.603386 1.006514 0.081 Uiso 1 1 calc R U . . .
C39 C 0.9030(3) 0.7274(3) 0.9974(2) 0.0672(12) Uani 1 1 d . . . . .
C40 C 0.9060(3) 0.7915(3) 0.9411(2) 0.0579(11) Uani 1 1 d . . . . .
C41 C 0.9104(3) 0.8812(3) 0.9256(2) 0.0652(12) Uani 1 1 d . . . . .
C42 C 0.9300(4) 0.8995(3) 0.9872(3) 0.0820(15) Uani 1 1 d . . . . .
H42A H 0.930009 0.958026 0.978167 0.123 Uiso 1 1 calc R U . . .
H42B H 0.995484 0.875343 1.000175 0.123 Uiso 1 1 calc R U . . .
H42C H 0.876960 0.876786 1.022674 0.123 Uiso 1 1 calc R U . . .
C43 C 0.9992(3) 0.9110(3) 0.8704(3) 0.0855(15) Uani 1 1 d . . . . .
H43A H 0.981216 0.907761 0.829067 0.128 Uiso 1 1 calc R U . . .
H43B H 1.059760 0.876937 0.882079 0.128 Uiso 1 1 calc R U . . .
H43C H 1.012334 0.967061 0.865465 0.128 Uiso 1 1 calc R U . . .
C44 C 0.8103(3) 0.9224(3) 0.9044(2) 0.0566(11) Uani 1 1 d . . . . .
C45 C 0.8044(4) 0.9992(3) 0.8581(2) 0.0700(13) Uani 1 1 d . . . . .
H45 H 0.864677 1.025640 0.837156 0.084 Uiso 1 1 calc R U . . .
C46 C 0.7131(4) 1.0370(3) 0.8424(3) 0.0794(14) Uani 1 1 d . . . . .
H46 H 0.711729 1.089561 0.811461 0.095 Uiso 1 1 calc R U . . .
C47 C 0.6224(3) 1.0000(3) 0.8709(2) 0.0634(12) Uani 1 1 d . . . . .
C48 C 0.6268(3) 0.9234(3) 0.9164(2) 0.0588(11) Uani 1 1 d . . . . .
C49 C 0.7213(3) 0.8856(3) 0.9324(2) 0.0600(11) Uani 1 1 d . . . . .
H49 H 0.723238 0.833147 0.963409 0.072 Uiso 1 1 calc R U . . .
C50 C 0.5343(3) 0.8840(3) 0.9456(2) 0.0644(12) Uani 1 1 d . . . . .
H50 H 0.536394 0.831359 0.976295 0.077 Uiso 1 1 calc R U . . .
C51 C 0.4429(3) 0.9211(3) 0.9299(2) 0.0652(12) Uani 1 1 d . . . . .
C52 C 0.4404(4) 0.9974(3) 0.8861(3) 0.0807(15) Uani 1 1 d . . . . .
H52 H 0.377210 1.023688 0.875810 0.097 Uiso 1 1 calc R U . . .
C53 C 0.5277(4) 1.0370(3) 0.8565(3) 0.0860(15) Uani 1 1 d . . . . .
H53 H 0.523680 1.089772 0.826131 0.103 Uiso 1 1 calc R U . . .
C54 C 0.3450(3) 0.8763(3) 0.9660(3) 0.0738(14) Uani 1 1 d . . . . .
C55 C 0.3249(4) 0.8893(3) 1.0331(3) 0.0912(17) Uani 1 1 d . . . . .
H55A H 0.262874 0.863092 1.056555 0.137 Uiso 1 1 calc R U . . .
H55B H 0.317641 0.947212 1.027342 0.137 Uiso 1 1 calc R U . . .
H55C H 0.381405 0.865795 1.058375 0.137 Uiso 1 1 calc R U . . .
C56 C 0.2552(4) 0.9074(3) 0.9284(3) 0.0949(17) Uani 1 1 d . . . . .
H56A H 0.273217 0.908893 0.882796 0.142 Uiso 1 1 calc R U . . .
H56B H 0.235154 0.961904 0.929855 0.142 Uiso 1 1 calc R U . . .
H56C H 0.199154 0.871570 0.948122 0.142 Uiso 1 1 calc R U . . .
C57 C 0.3611(3) 0.7890(3) 0.9749(2) 0.0650(13) Uani 1 1 d . . . . .
C58 C 0.3698(3) 0.7213(4) 1.0262(3) 0.0770(15) Uani 1 1 d . . . . .
H58 H 0.367432 0.718530 1.070721 0.092 Uiso 1 1 calc R U . . .
C59 C 0.3833(3) 0.6553(3) 1.0015(2) 0.0716(13) Uani 1 1 d . . . . .
H59 H 0.390140 0.600078 1.026678 0.086 Uiso 1 1 calc R U . . .
C60 C 0.3846(3) 0.6841(3) 0.9363(2) 0.0598(11) Uani 1 1 d . . . . .
C61 C 0.4014(3) 0.7109(3) 0.7008(2) 0.0601(12) Uani 1 1 d . . . . .
C62 C 0.3995(3) 0.7914(3) 0.6687(2) 0.0695(13) Uani 1 1 d . . . . .
H62 H 0.401248 0.833390 0.687352 0.083 Uiso 1 1 calc R U . . .
C63 C 0.3943(3) 0.8005(3) 0.6017(2) 0.0761(14) Uani 1 1 d . . . . .
H63 H 0.392236 0.850157 0.567208 0.091 Uiso 1 1 calc R U . . .
C64 C 0.3928(3) 0.7255(3) 0.5960(2) 0.0649(12) Uani 1 1 d . . . . .
C65 C 0.3854(3) 0.6929(3) 0.5404(2) 0.0700(13) Uani 1 1 d . . . . .
C66 C 0.3399(4) 0.7591(4) 0.4853(2) 0.0996(18) Uani 1 1 d . . . . .
H66A H 0.271959 0.774562 0.501284 0.149 Uiso 1 1 calc R U . . .
H66B H 0.336508 0.739044 0.448442 0.149 Uiso 1 1 calc R U . . .
H66C H 0.382088 0.806255 0.470944 0.149 Uiso 1 1 calc R U . . .
C67 C 0.3157(4) 0.6195(4) 0.5663(3) 0.0952(18) Uani 1 1 d . . . . .
H67A H 0.347020 0.576228 0.599876 0.143 Uiso 1 1 calc R U . . .
H67B H 0.305885 0.600027 0.530030 0.143 Uiso 1 1 calc R U . . .
H67C H 0.250448 0.636209 0.585133 0.143 Uiso 1 1 calc R U . . .
C68 C 0.4889(3) 0.6669(3) 0.5147(2) 0.0663(12) Uani 1 1 d . . . . .
C69 C 0.4959(4) 0.6263(3) 0.4673(2) 0.0782(14) Uani 1 1 d . . . . .
H69 H 0.436187 0.615426 0.452963 0.094 Uiso 1 1 calc R U . . .
C70 C 0.5878(4) 0.6025(3) 0.4417(2) 0.0785(14) Uani 1 1 d . . . . .
H70 H 0.589864 0.574697 0.410536 0.094 Uiso 1 1 calc R U . . .
C71 C 0.6797(4) 0.6179(3) 0.4602(2) 0.0686(12) Uani 1 1 d . . . . .
C72 C 0.6733(3) 0.6592(3) 0.5074(2) 0.0602(11) Uani 1 1 d . . . . .
C73 C 0.5783(3) 0.6824(3) 0.5336(2) 0.0636(12) Uani 1 1 d . . . . .
H73 H 0.575218 0.709578 0.565309 0.076 Uiso 1 1 calc R U . . .
C74 C 0.7647(3) 0.6754(3) 0.5265(2) 0.0655(12) Uani 1 1 d . . . . .
H74 H 0.761410 0.702434 0.558374 0.079 Uiso 1 1 calc R U . . .
C75 C 0.8575(3) 0.6535(3) 0.5009(2) 0.0668(12) Uani 1 1 d . . . . .
C76 C 0.8609(4) 0.6139(3) 0.4526(2) 0.0725(13) Uani 1 1 d . . . . .
H76 H 0.924269 0.599490 0.433155 0.087 Uiso 1 1 calc R U . . .
C77 C 0.7749(4) 0.5965(3) 0.4340(2) 0.0748(14) Uani 1 1 d . . . . .
H77 H 0.779457 0.569038 0.402328 0.090 Uiso 1 1 calc R U . . .
C78 C 0.9567(4) 0.6718(3) 0.5200(2) 0.0767(14) Uani 1 1 d . . . . .
C79 C 1.0115(4) 0.7347(4) 0.4602(3) 0.105(2) Uani 1 1 d . . . . .
H79A H 1.073224 0.749504 0.472400 0.157 Uiso 1 1 calc R U . . .
H79B H 0.967304 0.782863 0.445879 0.157 Uiso 1 1 calc R U . . .
H79C H 1.028586 0.711509 0.424433 0.157 Uiso 1 1 calc R U . . .
C80 C 1.0230(4) 0.5930(4) 0.5421(3) 0.0930(17) Uani 1 1 d . . . . .
H80A H 1.046495 0.574662 0.504285 0.140 Uiso 1 1 calc R U . . .
H80B H 0.983292 0.551145 0.575178 0.140 Uiso 1 1 calc R U . . .
H80C H 1.081171 0.603533 0.560711 0.140 Uiso 1 1 calc R U . . .
C81 C 0.9378(3) 0.7071(3) 0.5764(2) 0.0704(13) Uani 1 1 d . . . . .
C82 C 0.9328(4) 0.7815(3) 0.5812(3) 0.0809(15) Uani 1 1 d . . . . .
H82 H 0.941863 0.830439 0.546128 0.097 Uiso 1 1 calc R U . . .
C83 C 0.9114(4) 0.7735(3) 0.6486(2) 0.0740(13) Uani 1 1 d . . . . .
H83 H 0.901709 0.816336 0.667071 0.089 Uiso 1 1 calc R U . . .
C84 C 0.9075(3) 0.6941(3) 0.6817(2) 0.0632(12) Uani 1 1 d . . . . .
Cl1 Cl 0.58307(13) 0.47038(11) 0.65012(9) 0.1191(6) Uani 1 1 d . . . . .
Cl2 Cl 0.77799(16) 0.42020(12) 0.59887(9) 0.1389(7) Uani 1 1 d . . . . .
C101 C 0.7164(5) 0.4684(4) 0.6495(3) 0.118(2) Uani 1 1 d . . . . .
H10A H 0.738962 0.524428 0.635652 0.142 Uiso 1 1 calc R U . . .
H10B H 0.733892 0.441102 0.694387 0.142 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
F1 C86 1.382(5) . ?
F2 C87 1.325(5) . ?
F3 C89 1.319(6) . ?
F4 C90 1.346(5) . ?
N1 C91 1.173(6) . ?
N2 C92 1.112(8) . ?
C85 C86 1.366(6) . ?
C85 C90 1.367(7) . ?
C85 C91 1.385(7) . ?
C86 C87 1.376(7) . ?
C87 C88 1.370(7) . ?
C88 C89 1.396(7) . ?
C88 C92 1.394(8) . ?
C89 C90 1.385(7) . ?
F5 C94 1.338(6) . ?
F6 C95 1.373(6) . ?
F7 C97 1.332(6) . ?
F8 C98 1.353(6) . ?
N3 C99 1.137(7) . ?
N4 C100 1.198(9) . ?
C93 C94 1.410(7) . ?
C93 C98 1.363(7) . ?
C93 C99 1.366(8) . ?
C94 C95 1.371(8) . ?
C95 C96 1.366(8) . ?
C96 C97 1.385(8) . ?
C96 C100 1.355(9) . ?
C97 C98 1.377(8) . ?
O1 C7 1.377(5) . ?
O1 C10 1.373(5) . ?
O2 C27 1.377(5) . ?
O2 C30 1.388(5) . ?
O3 C37 1.374(5) . ?
O3 C40 1.388(5) . ?
O4 C57 1.403(5) . ?
O4 C60 1.387(5) . ?
O5 C61 1.386(5) . ?
O5 C64 1.367(5) . ?
O6 C81 1.373(5) . ?
O6 C84 1.382(5) . ?
C1 C2 1.409(5) . ?
C1 C6 1.394(6) . ?
C1 C7 1.440(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(6) . ?
C3 C4 1.390(6) . ?
C3 C60 1.454(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(6) . ?
C5 C6 1.392(6) . ?
C5 C61 1.443(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.353(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.358(6) . ?
C10 C11 1.475(6) . ?
C11 C12 1.548(6) . ?
C11 C13 1.559(6) . ?
C11 C14 1.523(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.416(6) . ?
C14 C19 1.383(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.408(5) . ?
C17 C18 1.423(5) . ?
C17 C23 1.416(6) . ?
C18 C19 1.413(5) . ?
C18 C20 1.421(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.369(5) . ?
C21 C22 1.411(6) . ?
C21 C24 1.544(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.531(6) . ?
C24 C26 1.542(6) . ?
C24 C27 1.507(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.351(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.430(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.329(6) . ?
C30 C31 1.466(6) . ?
C31 C32 1.387(5) . ?
C31 C36 1.405(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.407(6) . ?
C33 C34 1.374(6) . ?
C33 C37 1.469(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.399(5) . ?
C35 C36 1.391(6) . ?
C35 C84 1.446(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.354(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.432(6) . ?
C39 C40 1.368(6) . ?
C40 C41 1.502(6) . ?
C41 C42 1.531(6) . ?
C41 C43 1.564(6) . ?
C41 C44 1.527(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.401(6) . ?
C44 C49 1.375(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(6) . ?
C47 C48 1.391(6) . ?
C47 C53 1.406(6) . ?
C48 C49 1.413(6) . ?
C48 C50 1.437(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.372(6) . ?
C51 C52 1.370(7) . ?
C51 C54 1.565(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.532(6) . ?
C54 C56 1.512(7) . ?
C54 C57 1.480(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.351(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.412(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.341(6) . ?
C61 C62 1.357(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.422(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.362(6) . ?
C64 C65 1.509(6) . ?
C65 C66 1.530(7) . ?
C65 C67 1.559(7) . ?
C65 C68 1.515(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.418(6) . ?
C68 C73 1.391(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.373(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.416(6) . ?
C71 C72 1.422(6) . ?
C71 C77 1.401(6) . ?
C72 C73 1.408(6) . ?
C72 C74 1.423(6) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.372(6) . ?
C75 C76 1.425(6) . ?
C75 C78 1.531(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.360(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.549(7) . ?
C78 C80 1.555(7) . ?
C78 C81 1.524(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.337(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.418(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.346(6) . ?
Cl1 C101 1.784(7) . ?
Cl2 C101 1.686(6) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?

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
C86 C85 C91 122.8(5) . . ?
C90 C85 C86 116.7(5) . . ?
C90 C85 C91 120.5(5) . . ?
C85 C86 F1 118.3(5) . . ?
C85 C86 C87 122.9(5) . . ?
C87 C86 F1 118.8(4) . . ?
F2 C87 C86 119.0(5) . . ?
F2 C87 C88 121.0(5) . . ?
C88 C87 C86 120.0(4) . . ?
C87 C88 C89 118.6(5) . . ?
C87 C88 C92 122.1(5) . . ?
C92 C88 C89 119.2(5) . . ?
F3 C89 C88 120.2(5) . . ?
F3 C89 C90 120.5(5) . . ?
C90 C89 C88 119.3(5) . . ?
F4 C90 C85 120.5(5) . . ?
F4 C90 C89 117.0(5) . . ?
C85 C90 C89 122.5(5) . . ?
N1 C91 C85 176.7(6) . . ?
N2 C92 C88 174.6(8) . . ?
C98 C93 C94 117.3(6) . . ?
C98 C93 C99 123.0(5) . . ?
C99 C93 C94 119.8(6) . . ?
F5 C94 C93 120.1(5) . . ?
F5 C94 C95 119.7(5) . . ?
C95 C94 C93 120.2(6) . . ?
F6 C95 C94 119.7(6) . . ?
F6 C95 C96 118.6(6) . . ?
C96 C95 C94 121.7(6) . . ?
C95 C96 C97 118.5(6) . . ?
C100 C96 C95 122.6(6) . . ?
C100 C96 C97 118.9(7) . . ?
F7 C97 C96 120.3(7) . . ?
F7 C97 C98 119.7(6) . . ?
C98 C97 C96 120.1(6) . . ?
F8 C98 C93 120.1(6) . . ?
F8 C98 C97 117.6(6) . . ?
C93 C98 C97 122.3(5) . . ?
N3 C99 C93 175.7(7) . . ?
N4 C100 C96 176.7(9) . . ?
C10 O1 C7 108.3(3) . . ?
C27 O2 C30 106.9(3) . . ?
C37 O3 C40 107.2(3) . . ?
C60 O4 C57 106.7(4) . . ?
C64 O5 C61 107.9(4) . . ?
C81 O6 C84 106.7(4) . . ?
C2 C1 C7 120.8(4) . . ?
C6 C1 C2 118.2(4) . . ?
C6 C1 C7 121.1(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 C60 119.5(4) . . ?
C4 C3 C60 121.2(4) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C61 121.0(4) . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 C61 120.6(4) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
O1 C7 C1 116.0(4) . . ?
C8 C7 O1 108.2(4) . . ?
C8 C7 C1 135.6(4) . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C9 107.8(4) . . ?
C9 C8 H8 126.1 . . ?
C8 C9 H9 126.5 . . ?
C10 C9 C8 107.0(4) . . ?
C10 C9 H9 126.5 . . ?
O1 C10 C11 116.8(4) . . ?
C9 C10 O1 108.6(4) . . ?
C9 C10 C11 134.5(4) . . ?
C10 C11 C12 109.4(4) . . ?
C10 C11 C13 108.1(4) . . ?
C10 C11 C14 112.4(3) . . ?
C12 C11 C13 108.1(4) . . ?
C14 C11 C12 110.5(4) . . ?
C14 C11 C13 108.2(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C11 120.1(3) . . ?
C19 C14 C11 122.1(4) . . ?
C19 C14 C15 117.8(4) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 118.3(4) . . ?
C16 C17 C23 123.5(4) . . ?
C23 C17 C18 118.2(4) . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 C20 121.9(4) . . ?
C20 C18 C17 118.6(4) . . ?
C14 C19 C18 121.6(4) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C18 C20 H20 118.8 . . ?
C21 C20 C18 122.5(4) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C22 117.9(4) . . ?
C20 C21 C24 123.2(4) . . ?
C22 C21 C24 118.9(4) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.1 . . ?
C17 C23 H23 119.5 . . ?
C22 C23 C17 121.1(4) . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C21 108.6(3) . . ?
C25 C24 C26 110.0(4) . . ?
C26 C24 C21 110.4(4) . . ?
C27 C24 C21 111.3(3) . . ?
C27 C24 C25 107.7(4) . . ?
C27 C24 C26 108.8(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 C24 116.0(4) . . ?
C28 C27 O2 109.2(4) . . ?
C28 C27 C24 134.9(4) . . ?
C27 C28 H28 126.6 . . ?
C27 C28 C29 106.9(4) . . ?
C29 C28 H28 126.6 . . ?
C28 C29 H29 126.3 . . ?
C30 C29 C28 107.5(4) . . ?
C30 C29 H29 126.3 . . ?
O2 C30 C31 114.7(4) . . ?
C29 C30 O2 109.6(4) . . ?
C29 C30 C31 135.6(4) . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 C36 118.9(4) . . ?
C36 C31 C30 121.0(4) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C37 119.7(4) . . ?
C34 C33 C32 119.3(4) . . ?
C34 C33 C37 120.9(4) . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.2(4) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C84 119.5(4) . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 C84 121.4(4) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.9(4) . . ?
C35 C36 H36 119.6 . . ?
O3 C37 C33 115.0(4) . . ?
C38 C37 O3 109.4(4) . . ?
C38 C37 C33 135.6(4) . . ?
C37 C38 H38 126.0 . . ?
C37 C38 C39 108.0(4) . . ?
C39 C38 H38 126.0 . . ?
C40 C39 C38 105.8(4) . . ?
O3 C40 C41 115.9(4) . . ?
C39 C40 O3 109.6(4) . . ?
C39 C40 C41 134.4(4) . . ?
C40 C41 C42 108.8(4) . . ?
C40 C41 C43 108.0(4) . . ?
C40 C41 C44 110.1(3) . . ?
C42 C41 C43 109.8(4) . . ?
C44 C41 C42 108.7(4) . . ?
C44 C41 C43 111.4(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C41 122.3(4) . . ?
C49 C44 C41 120.3(4) . . ?
C49 C44 C45 117.3(4) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(4) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.5(5) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C53 123.2(5) . . ?
C48 C47 C46 117.9(4) . . ?
C48 C47 C53 118.9(4) . . ?
C47 C48 C49 119.8(4) . . ?
C47 C48 C50 118.6(4) . . ?
C49 C48 C50 121.5(4) . . ?
C44 C49 C48 122.0(4) . . ?
C44 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C48 C50 H50 119.4 . . ?
C51 C50 C48 121.2(5) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C54 118.4(5) . . ?
C52 C51 C50 119.1(4) . . ?
C52 C51 C54 122.4(4) . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.5(5) . . ?
C53 C52 H52 119.2 . . ?
C47 C53 H53 119.7 . . ?
C52 C53 C47 120.7(5) . . ?
C52 C53 H53 119.7 . . ?
C55 C54 C51 107.4(3) . . ?
C56 C54 C51 112.1(5) . . ?
C56 C54 C55 109.8(4) . . ?
C57 C54 C51 109.5(4) . . ?
C57 C54 C55 109.3(4) . . ?
C57 C54 C56 108.6(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O4 C57 C54 115.6(5) . . ?
C58 C57 O4 108.5(4) . . ?
C58 C57 C54 135.9(4) . . ?
C57 C58 H58 126.2 . . ?
C57 C58 C59 107.6(4) . . ?
C59 C58 H58 126.2 . . ?
C58 C59 H59 126.0 . . ?
C60 C59 C58 108.1(5) . . ?
C60 C59 H59 126.0 . . ?
O4 C60 C3 115.6(4) . . ?
C59 C60 O4 109.2(4) . . ?
C59 C60 C3 135.1(5) . . ?
O5 C61 C5 115.4(4) . . ?
C62 C61 O5 109.0(4) . . ?
C62 C61 C5 135.4(4) . . ?
C61 C62 H62 126.7 . . ?
C61 C62 C63 106.7(4) . . ?
C63 C62 H62 126.7 . . ?
C62 C63 H63 126.1 . . ?
C64 C63 C62 107.8(5) . . ?
C64 C63 H63 126.1 . . ?
O5 C64 C65 116.4(4) . . ?
C63 C64 O5 108.6(4) . . ?
C63 C64 C65 134.9(5) . . ?
C64 C65 C66 108.8(4) . . ?
C64 C65 C67 108.2(4) . . ?
C64 C65 C68 110.4(4) . . ?
C66 C65 C67 109.9(4) . . ?
C68 C65 C66 109.3(4) . . ?
C68 C65 C67 110.1(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C65 118.5(4) . . ?
C73 C68 C65 124.0(4) . . ?
C73 C68 C69 117.5(4) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 C68 120.9(4) . . ?
C70 C69 H69 119.6 . . ?
C69 C70 H70 118.8 . . ?
C69 C70 C71 122.4(4) . . ?
C71 C70 H70 118.8 . . ?
C70 C71 C72 117.0(4) . . ?
C77 C71 C70 124.1(4) . . ?
C77 C71 C72 118.9(4) . . ?
C71 C72 C74 117.9(4) . . ?
C73 C72 C71 119.8(4) . . ?
C73 C72 C74 122.3(4) . . ?
C68 C73 C72 122.4(4) . . ?
C68 C73 H73 118.8 . . ?
C72 C73 H73 118.8 . . ?
C72 C74 H74 118.7 . . ?
C75 C74 C72 122.6(4) . . ?
C75 C74 H74 118.7 . . ?
C74 C75 C76 117.9(4) . . ?
C74 C75 C78 123.3(4) . . ?
C76 C75 C78 118.8(4) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 C75 121.0(4) . . ?
C77 C76 H76 119.5 . . ?
C71 C77 H77 119.1 . . ?
C76 C77 C71 121.7(4) . . ?
C76 C77 H77 119.1 . . ?
C75 C78 C79 108.4(4) . . ?
C75 C78 C80 110.1(4) . . ?
C79 C78 C80 110.8(5) . . ?
C81 C78 C75 111.1(4) . . ?
C81 C78 C79 108.3(4) . . ?
C81 C78 C80 108.1(4) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O6 C81 C78 115.0(4) . . ?
C82 C81 O6 110.0(4) . . ?
C82 C81 C78 135.0(5) . . ?
C81 C82 H82 126.5 . . ?
C81 C82 C83 106.9(5) . . ?
C83 C82 H82 126.5 . . ?
C82 C83 H83 126.3 . . ?
C84 C83 C82 107.4(4) . . ?
C84 C83 H83 126.3 . . ?
O6 C84 C35 116.1(4) . . ?
C83 C84 O6 108.9(4) . . ?
C83 C84 C35 134.8(4) . . ?
Cl1 C101 H10A 109.1 . . ?
Cl1 C101 H10B 109.1 . . ?
Cl2 C101 Cl1 112.6(4) . . ?
Cl2 C101 H10A 109.1 . . ?
Cl2 C101 H10B 109.1 . . ?
H10A C101 H10B 107.8 . . ?

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
F1 C86 C87 F2 1.0(6) . . . . ?
F1 C86 C87 C88 -179.7(4) . . . . ?
F2 C87 C88 C89 179.5(4) . . . . ?
F2 C87 C88 C92 2.1(8) . . . . ?
F3 C89 C90 F4 0.1(6) . . . . ?
F3 C89 C90 C85 179.8(4) . . . . ?
C85 C86 C87 F2 -179.7(4) . . . . ?
C85 C86 C87 C88 -0.3(7) . . . . ?
C86 C85 C90 F4 179.3(4) . . . . ?
C86 C85 C90 C89 -0.4(7) . . . . ?
C86 C87 C88 C89 0.2(7) . . . . ?
C86 C87 C88 C92 -177.2(5) . . . . ?
C87 C88 C89 F3 -179.7(4) . . . . ?
C87 C88 C89 C90 -0.2(7) . . . . ?
C88 C89 C90 F4 -179.4(4) . . . . ?
C88 C89 C90 C85 0.3(7) . . . . ?
C90 C85 C86 F1 179.8(4) . . . . ?
C90 C85 C86 C87 0.4(6) . . . . ?
C91 C85 C86 F1 -2.2(6) . . . . ?
C91 C85 C86 C87 178.4(4) . . . . ?
C91 C85 C90 F4 1.2(7) . . . . ?
C91 C85 C90 C89 -178.5(4) . . . . ?
C92 C88 C89 F3 -2.3(7) . . . . ?
C92 C88 C89 C90 177.2(5) . . . . ?
F5 C94 C95 F6 1.0(6) . . . . ?
F5 C94 C95 C96 -179.0(4) . . . . ?
F6 C95 C96 C97 -179.9(4) . . . . ?
F6 C95 C96 C100 -0.2(7) . . . . ?
F7 C97 C98 F8 0.0(7) . . . . ?
F7 C97 C98 C93 -179.2(4) . . . . ?
C93 C94 C95 F6 179.8(4) . . . . ?
C93 C94 C95 C96 -0.2(7) . . . . ?
C94 C93 C98 F8 -179.6(4) . . . . ?
C94 C93 C98 C97 -0.4(7) . . . . ?
C94 C95 C96 C97 0.1(7) . . . . ?
C94 C95 C96 C100 179.8(5) . . . . ?
C95 C96 C97 F7 179.3(4) . . . . ?
C95 C96 C97 C98 -0.2(7) . . . . ?
C96 C97 C98 F8 179.5(4) . . . . ?
C96 C97 C98 C93 0.3(7) . . . . ?
C98 C93 C94 F5 179.1(4) . . . . ?
C98 C93 C94 C95 0.3(6) . . . . ?
C99 C93 C94 F5 -1.2(6) . . . . ?
C99 C93 C94 C95 -179.9(4) . . . . ?
C99 C93 C98 F8 0.7(7) . . . . ?
C99 C93 C98 C97 179.9(4) . . . . ?
C100 C96 C97 F7 -0.3(7) . . . . ?
C100 C96 C97 C98 -179.9(5) . . . . ?
O1 C7 C8 C9 0.0(5) . . . . ?
O1 C10 C11 C12 -41.1(5) . . . . ?
O1 C10 C11 C13 -158.6(4) . . . . ?
O1 C10 C11 C14 82.0(5) . . . . ?
O2 C27 C28 C29 -0.5(4) . . . . ?
O2 C30 C31 C32 -169.6(3) . . . . ?
O2 C30 C31 C36 7.1(5) . . . . ?
O3 C37 C38 C39 0.5(5) . . . . ?
O3 C40 C41 C42 -172.9(3) . . . . ?
O3 C40 C41 C43 -53.8(5) . . . . ?
O3 C40 C41 C44 68.0(5) . . . . ?
O4 C57 C58 C59 -0.9(5) . . . . ?
O5 C61 C62 C63 -0.5(5) . . . . ?
O5 C64 C65 C66 157.2(4) . . . . ?
O5 C64 C65 C67 37.8(5) . . . . ?
O5 C64 C65 C68 -82.8(5) . . . . ?
O6 C81 C82 C83 -1.2(5) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C1 C2 C3 C60 178.1(4) . . . . ?
C1 C7 C8 C9 174.6(4) . . . . ?
C2 C1 C6 C5 -2.5(6) . . . . ?
C2 C1 C7 O1 176.8(3) . . . . ?
C2 C1 C7 C8 2.4(7) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C2 C3 C60 O4 -169.7(3) . . . . ?
C2 C3 C60 C59 4.8(7) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C3 C4 C5 C61 177.2(3) . . . . ?
C4 C3 C60 O4 9.4(5) . . . . ?
C4 C3 C60 C59 -176.1(5) . . . . ?
C4 C5 C6 C1 1.7(6) . . . . ?
C4 C5 C61 O5 -175.0(3) . . . . ?
C4 C5 C61 C62 -0.6(7) . . . . ?
C5 C61 C62 C63 -175.1(4) . . . . ?
C6 C1 C2 C3 2.2(6) . . . . ?
C6 C1 C7 O1 -2.0(5) . . . . ?
C6 C1 C7 C8 -176.3(5) . . . . ?
C6 C5 C61 O5 2.7(5) . . . . ?
C6 C5 C61 C62 177.1(5) . . . . ?
C7 O1 C10 C9 -0.2(4) . . . . ?
C7 O1 C10 C11 -178.9(3) . . . . ?
C7 C1 C2 C3 -176.6(4) . . . . ?
C7 C1 C6 C5 176.2(4) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C9 C10 O1 0.2(5) . . . . ?
C8 C9 C10 C11 178.6(4) . . . . ?
C9 C10 C11 C12 140.7(5) . . . . ?
C9 C10 C11 C13 23.2(7) . . . . ?
C9 C10 C11 C14 -96.2(6) . . . . ?
C10 O1 C7 C1 -175.7(3) . . . . ?
C10 O1 C7 C8 0.1(4) . . . . ?
C10 C11 C14 C15 -175.7(4) . . . . ?
C10 C11 C14 C19 3.1(6) . . . . ?
C11 C14 C15 C16 -179.3(4) . . . . ?
C11 C14 C19 C18 179.3(4) . . . . ?
C12 C11 C14 C15 -53.2(5) . . . . ?
C12 C11 C14 C19 125.6(4) . . . . ?
C13 C11 C14 C15 65.0(5) . . . . ?
C13 C11 C14 C19 -116.3(4) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
C15 C14 C19 C18 -1.9(6) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C15 C16 C17 C23 178.5(4) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C16 C17 C18 C20 178.6(4) . . . . ?
C16 C17 C23 C22 -178.6(4) . . . . ?
C17 C18 C19 C14 1.3(6) . . . . ?
C17 C18 C20 C21 -0.9(6) . . . . ?
C18 C17 C23 C22 -0.6(7) . . . . ?
C18 C20 C21 C22 1.4(6) . . . . ?
C18 C20 C21 C24 -178.0(4) . . . . ?
C19 C14 C15 C16 1.9(7) . . . . ?
C19 C18 C20 C21 178.2(4) . . . . ?
C20 C18 C19 C14 -177.8(4) . . . . ?
C20 C21 C22 C23 -1.5(7) . . . . ?
C20 C21 C24 C25 111.2(5) . . . . ?
C20 C21 C24 C26 -128.1(4) . . . . ?
C20 C21 C24 C27 -7.2(6) . . . . ?
C21 C22 C23 C17 1.2(7) . . . . ?
C21 C24 C27 O2 -83.0(4) . . . . ?
C21 C24 C27 C28 96.8(6) . . . . ?
C22 C21 C24 C25 -68.2(5) . . . . ?
C22 C21 C24 C26 52.5(5) . . . . ?
C22 C21 C24 C27 173.4(4) . . . . ?
C23 C17 C18 C19 -178.6(4) . . . . ?
C23 C17 C18 C20 0.5(6) . . . . ?
C24 C21 C22 C23 177.9(4) . . . . ?
C24 C27 C28 C29 179.6(4) . . . . ?
C25 C24 C27 O2 158.1(3) . . . . ?
C25 C24 C27 C28 -22.1(6) . . . . ?
C26 C24 C27 O2 38.9(5) . . . . ?
C26 C24 C27 C28 -141.3(5) . . . . ?
C27 O2 C30 C29 -1.6(4) . . . . ?
C27 O2 C30 C31 174.7(3) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C28 C29 C30 O2 1.3(4) . . . . ?
C28 C29 C30 C31 -173.9(4) . . . . ?
C29 C30 C31 C32 5.4(7) . . . . ?
C29 C30 C31 C36 -177.9(4) . . . . ?
C30 O2 C27 C24 -178.8(3) . . . . ?
C30 O2 C27 C28 1.3(4) . . . . ?
C30 C31 C32 C33 177.5(3) . . . . ?
C30 C31 C36 C35 -177.3(3) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C31 C32 C33 C37 -177.2(3) . . . . ?
C32 C31 C36 C35 -0.6(5) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C32 C33 C37 O3 178.3(3) . . . . ?
C32 C33 C37 C38 1.5(7) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C33 C34 C35 C84 -178.1(4) . . . . ?
C33 C37 C38 C39 177.4(4) . . . . ?
C34 C33 C37 O3 1.8(5) . . . . ?
C34 C33 C37 C38 -174.9(5) . . . . ?
C34 C35 C36 C31 0.3(6) . . . . ?
C34 C35 C84 O6 171.3(3) . . . . ?
C34 C35 C84 C83 -4.1(7) . . . . ?
C36 C31 C32 C33 0.8(5) . . . . ?
C36 C35 C84 O6 -6.7(5) . . . . ?
C36 C35 C84 C83 178.0(5) . . . . ?
C37 O3 C40 C39 0.3(4) . . . . ?
C37 O3 C40 C41 -177.8(3) . . . . ?
C37 C33 C34 C35 176.8(3) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
C38 C39 C40 O3 0.0(5) . . . . ?
C38 C39 C40 C41 177.6(4) . . . . ?
C39 C40 C41 C42 9.6(6) . . . . ?
C39 C40 C41 C43 128.7(5) . . . . ?
C39 C40 C41 C44 -109.4(5) . . . . ?
C40 O3 C37 C33 -178.1(3) . . . . ?
C40 O3 C37 C38 -0.5(4) . . . . ?
C40 C41 C44 C45 -147.0(4) . . . . ?
C40 C41 C44 C49 35.3(5) . . . . ?
C41 C44 C45 C46 -176.3(4) . . . . ?
C41 C44 C49 C48 176.9(4) . . . . ?
C42 C41 C44 C45 93.9(5) . . . . ?
C42 C41 C44 C49 -83.8(5) . . . . ?
C43 C41 C44 C45 -27.2(6) . . . . ?
C43 C41 C44 C49 155.0(4) . . . . ?
C44 C45 C46 C47 -1.2(7) . . . . ?
C45 C44 C49 C48 -0.9(6) . . . . ?
C45 C46 C47 C48 0.5(7) . . . . ?
C45 C46 C47 C53 179.5(5) . . . . ?
C46 C47 C48 C49 0.0(6) . . . . ?
C46 C47 C48 C50 -179.2(4) . . . . ?
C46 C47 C53 C52 179.8(5) . . . . ?
C47 C48 C49 C44 0.2(6) . . . . ?
C47 C48 C50 C51 -0.8(6) . . . . ?
C48 C47 C53 C52 -1.2(7) . . . . ?
C48 C50 C51 C52 -0.7(7) . . . . ?
C48 C50 C51 C54 -177.2(4) . . . . ?
C49 C44 C45 C46 1.4(6) . . . . ?
C49 C48 C50 C51 179.9(4) . . . . ?
C50 C48 C49 C44 179.5(4) . . . . ?
C50 C51 C52 C53 1.2(7) . . . . ?
C50 C51 C54 C55 80.2(5) . . . . ?
C50 C51 C54 C56 -159.0(4) . . . . ?
C50 C51 C54 C57 -38.4(6) . . . . ?
C51 C52 C53 C47 -0.3(8) . . . . ?
C51 C54 C57 O4 -68.8(5) . . . . ?
C51 C54 C57 C58 111.1(6) . . . . ?
C52 C51 C54 C55 -96.3(5) . . . . ?
C52 C51 C54 C56 24.5(6) . . . . ?
C52 C51 C54 C57 145.1(5) . . . . ?
C53 C47 C48 C49 -179.0(4) . . . . ?
C53 C47 C48 C50 1.7(6) . . . . ?
C54 C51 C52 C53 177.7(4) . . . . ?
C54 C57 C58 C59 179.2(5) . . . . ?
C55 C54 C57 O4 173.8(3) . . . . ?
C55 C54 C57 C58 -6.4(7) . . . . ?
C56 C54 C57 O4 53.9(5) . . . . ?
C56 C54 C57 C58 -126.2(6) . . . . ?
C57 O4 C60 C3 176.6(3) . . . . ?
C57 O4 C60 C59 0.7(4) . . . . ?
C57 C58 C59 C60 1.3(5) . . . . ?
C58 C59 C60 O4 -1.3(5) . . . . ?
C58 C59 C60 C3 -176.0(4) . . . . ?
C60 O4 C57 C54 -180.0(3) . . . . ?
C60 O4 C57 C58 0.1(4) . . . . ?
C60 C3 C4 C5 -178.9(3) . . . . ?
C61 O5 C64 C63 -0.4(5) . . . . ?
C61 O5 C64 C65 -178.9(3) . . . . ?
C61 C5 C6 C1 -176.0(4) . . . . ?
C61 C62 C63 C64 0.3(5) . . . . ?
C62 C63 C64 O5 0.1(5) . . . . ?
C62 C63 C64 C65 178.2(5) . . . . ?
C63 C64 C65 C66 -20.8(7) . . . . ?
C63 C64 C65 C67 -140.2(6) . . . . ?
C63 C64 C65 C68 99.2(6) . . . . ?
C64 O5 C61 C5 176.4(3) . . . . ?
C64 O5 C61 C62 0.6(4) . . . . ?
C64 C65 C68 C69 173.0(4) . . . . ?
C64 C65 C68 C73 -8.9(7) . . . . ?
C65 C68 C69 C70 179.0(5) . . . . ?
C65 C68 C73 C72 -178.2(4) . . . . ?
C66 C65 C68 C69 -67.3(6) . . . . ?
C66 C65 C68 C73 110.8(5) . . . . ?
C67 C65 C68 C69 53.6(6) . . . . ?
C67 C65 C68 C73 -128.3(5) . . . . ?
C68 C69 C70 C71 -1.0(8) . . . . ?
C69 C68 C73 C72 -0.1(7) . . . . ?
C69 C70 C71 C72 0.4(8) . . . . ?
C69 C70 C71 C77 -178.3(5) . . . . ?
C70 C71 C72 C73 0.3(7) . . . . ?
C70 C71 C72 C74 -179.9(4) . . . . ?
C70 C71 C77 C76 178.9(5) . . . . ?
C71 C72 C73 C68 -0.5(7) . . . . ?
C71 C72 C74 C75 0.7(7) . . . . ?
C72 C71 C77 C76 0.2(8) . . . . ?
C72 C74 C75 C76 0.8(7) . . . . ?
C72 C74 C75 C78 178.9(4) . . . . ?
C73 C68 C69 C70 0.8(7) . . . . ?
C73 C72 C74 C75 -179.5(4) . . . . ?
C74 C72 C73 C68 179.8(4) . . . . ?
C74 C75 C76 C77 -1.8(7) . . . . ?
C74 C75 C78 C79 -111.9(5) . . . . ?
C74 C75 C78 C80 126.8(5) . . . . ?
C74 C75 C78 C81 7.1(7) . . . . ?
C75 C76 C77 C71 1.3(8) . . . . ?
C75 C78 C81 O6 82.6(5) . . . . ?
C75 C78 C81 C82 -97.9(6) . . . . ?
C76 C75 C78 C79 66.2(6) . . . . ?
C76 C75 C78 C80 -55.1(6) . . . . ?
C76 C75 C78 C81 -174.8(4) . . . . ?
C77 C71 C72 C73 179.0(4) . . . . ?
C77 C71 C72 C74 -1.2(7) . . . . ?
C78 C75 C76 C77 -180.0(5) . . . . ?
C78 C81 C82 C83 179.3(5) . . . . ?
C79 C78 C81 O6 -158.4(4) . . . . ?
C79 C78 C81 C82 21.1(8) . . . . ?
C80 C78 C81 O6 -38.3(5) . . . . ?
C80 C78 C81 C82 141.1(6) . . . . ?
C81 O6 C84 C35 -175.4(3) . . . . ?
C81 O6 C84 C83 1.1(5) . . . . ?
C81 C82 C83 C84 1.8(6) . . . . ?
C82 C83 C84 O6 -1.8(5) . . . . ?
C82 C83 C84 C35 173.8(5) . . . . ?
C84 O6 C81 C78 179.7(4) . . . . ?
C84 O6 C81 C82 0.1(5) . . . . ?
C84 C35 C36 C31 178.2(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 -0.724 0.000 0.500 925.2 234.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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_250118_qyw_8f
_database_code_depnum_ccdc_archive 'CCDC 2430685'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2025-07-21 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.333(C30 F23.999), C84 H72 O6'
_chemical_formula_sum            'C94 H72 F8 O6'
_chemical_formula_weight         1449.51
_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'
O O 0.0389 0.0241 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   14.1009(3)
_cell_length_b                   14.1009(3)
_cell_length_c                   22.9661(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3954.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5593
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.185
_cell_measurement_theta_min      3.148
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0771 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.8396.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21014
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.617
_diffrn_reflns_theta_min         3.148
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III M28'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'ZJU Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'liquid Metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_type              'Bruker Excillum Metaljet D2+'
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2497
_reflns_number_total             3100
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.108
_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)+(0.0907P)²+1.9472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-F7
 1.43 with sigma of 0.01
 C18-F3
 1.43 with sigma of 0.01
 C24-F6
 1.43 with sigma of 0.01
 C17-F2
 1.43 with sigma of 0.01
3. Restrained planarity
 F1, F2, F3, F4, F5, F6, F7, F8, C16, C17, C18, C19, C20, C21, C22, C23, C24,
 C25
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim
C24 \\sim C25: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim C16
\\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24
\\sim C25: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C21) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(F2) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(F7) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F6) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: F1(0.16667) F2(0.16667) F3(0.16667) F4(0.16666) F5(0.16666)
 F6(0.16666) F7(0.16667) F8(0.16667) C25(0.16667) C24(0.16667) C23(0.16667)
 C22(0.16667) C21(0.16667) C20(0.16667) C19(0.16667) C18(0.16667) C17(0.16667)
 C16(0.16667)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C15(H15)
6.b Naphthalene refined as free rotating group:
 C25(C24,C23,C22,C21,C20,C19,C18,C17,C16)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_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
F1 F 0.8740(11) 0.4324(15) 0.25000(3) 0.126(5) Uani 0.1667 1 d . U P A -1
F2 F 0.8649(10) 0.6390(7) 0.250000 0.064(3) Uani 0.3333 2 d DS TU P . .
F3 F 0.6585(11) 0.6062(11) 0.250000 0.105(4) Uani 0.3333 2 d DS TU P . .
F4 F 0.4852(11) 0.4196(10) 0.250000 0.080(3) Uani 0.3333 2 d S TU P . .
F5 F 0.3986(9) 0.2602(11) 0.250000 0.071(3) Uani 0.3333 2 d S TU P . .
F6 F 0.3627(6) 0.0513(8) 0.250000 0.070(2) Uani 0.3333 2 d DS TU P . .
F7 F 0.5464(7) 0.0274(7) 0.250000 0.062(2) Uani 0.3333 2 d DS TU P . .
F8 F 0.7723(8) 0.2328(12) 0.24999(14) 0.084(3) Uani 0.1667 1 d . U P A -1
C25 C 0.4839(6) 0.2453(7) 0.25000(9) 0.060(3) Uani 0.1667 1 d G U P A -1
C24 C 0.4740(6) 0.1421(7) 0.25000(10) 0.0429(18) Uani 0.1667 1 d DG U P A -1
C23 C 0.5673(7) 0.1322(7) 0.25000(10) 0.059(3) Uani 0.1667 1 d DG U P A -1
C22 C 0.6704(6) 0.2255(7) 0.25000(9) 0.047(2) Uani 0.1667 1 d G U P A -1
C21 C 0.6803(6) 0.3286(7) 0.25000(6) 0.061(2) Uani 0.1667 1 d G U P A -1
C20 C 0.5871(7) 0.3385(6) 0.25000(6) 0.065(3) Uani 0.1667 1 d G U P A -1
C19 C 0.5970(10) 0.4417(7) 0.25000(7) 0.075(4) Uani 0.1667 1 d G U P A -1
C18 C 0.7002(11) 0.5350(6) 0.25000(7) 0.084(4) Uani 0.1667 1 d DG U P A -1
C17 C 0.7934(9) 0.5250(7) 0.25000(7) 0.083(4) Uani 0.1667 1 d DG U P A -1
C16 C 0.7835(6) 0.4219(8) 0.25000(8) 0.077(4) Uani 0.1667 1 d G U P A -1
O1 O 0.40788(10) 0.33832(10) 0.40535(5) 0.0333(3) Uani 1 1 d . . . . .
C1 C 0.2302(2) 0.4013(2) 0.250000 0.0374(6) Uani 1 2 d S T P . .
C2 C 0.1921(4) 0.4764(3) 0.250000 0.0631(10) Uani 1 2 d S T P . .
C3 C 0.1739(3) 0.5122(3) 0.30447(11) 0.0835(11) Uani 1 1 d . . . . .
H3 H 0.149015 0.563606 0.305406 0.100 Uiso 1 1 calc R U . . .
C4 C 0.1914(3) 0.4740(2) 0.35525(10) 0.0686(8) Uani 1 1 d . . . . .
H4 H 0.177768 0.498767 0.391072 0.082 Uiso 1 1 calc R U . . .
C5 C 0.22946(17) 0.39831(17) 0.35609(8) 0.0404(5) Uani 1 1 d . . . . .
C6 C 0.24824(15) 0.36439(15) 0.30398(7) 0.0332(4) Uani 1 1 d . . . . .
H6 H 0.274456 0.314072 0.303875 0.040 Uiso 1 1 calc R U . . .
C7 C 0.24365(15) 0.35514(16) 0.41491(7) 0.0367(4) Uani 1 1 d . . . . .
C8 C 0.31527(17) 0.45020(18) 0.45662(9) 0.0472(5) Uani 1 1 d . . . . .
H8A H 0.320429 0.420502 0.494308 0.071 Uiso 1 1 calc R U . . .
H8B H 0.282150 0.496328 0.462035 0.071 Uiso 1 1 calc R U . . .
H8C H 0.388712 0.494146 0.440002 0.071 Uiso 1 1 calc R U . . .
C9 C 0.13039(17) 0.2840(2) 0.44234(9) 0.0507(5) Uani 1 1 d . . . . .
H9A H 0.084664 0.223365 0.416065 0.076 Uiso 1 1 calc R U . . .
H9B H 0.095834 0.328572 0.448913 0.076 Uiso 1 1 calc R U . . .
H9C H 0.138296 0.254761 0.479583 0.076 Uiso 1 1 calc R U . . .
C10 C 0.29533(14) 0.28511(15) 0.40684(7) 0.0334(4) Uani 1 1 d . . . . .
C11 C 0.25550(16) 0.17709(16) 0.39888(8) 0.0402(4) Uani 1 1 d . . . . .
H11 H 0.180433 0.121941 0.398009 0.048 Uiso 1 1 calc R U . . .
C12 C 0.34663(15) 0.16088(16) 0.39200(8) 0.0387(4) Uani 1 1 d . . . . .
H12 H 0.344114 0.093172 0.385298 0.046 Uiso 1 1 calc R U . . .
C13 C 0.43738(14) 0.26032(14) 0.39684(7) 0.0323(4) Uani 1 1 d . . . . .
C14 C 0.55467(14) 0.29828(15) 0.39654(7) 0.0312(4) Uani 1 1 d . . . . .
C15 C 0.63162(15) 0.40972(15) 0.39657(7) 0.0325(4) Uani 1 1 d . . . . .
H15 H 0.607755 0.461917 0.396607 0.039 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
F1 C16 1.209(15) . ?
F2 F5 0.509(15) 3_665 ?
F2 C17 1.406(9) . ?
F3 F6 0.432(17) 3_665 ?
F3 C18 1.395(9) . ?
F4 F7 0.513(13) 3_665 ?
F4 C19 1.445(16) . ?
F5 C25 1.321(13) . ?
F6 C24 1.447(8) . ?
F7 C23 1.356(8) . ?
F8 C22 1.388(10) . ?
C25 C24 1.3900 . ?
C25 C20 1.3900 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C22 C21 1.3900 . ?
C21 C20 1.3900 . ?
C21 C16 1.3900 . ?
C20 C19 1.3900 . ?
C19 C18 1.3900 . ?
C18 C17 1.3900 . ?
C17 C16 1.3900 . ?
O1 C10 1.376(2) . ?
O1 C13 1.371(2) . ?
C1 C2 1.407(4) . ?
C1 C6 1.416(2) 10_556 ?
C1 C6 1.416(2) . ?
C2 C3 1.420(3) 10_556 ?
C2 C3 1.420(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.358(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.415(3) . ?
C5 C6 1.363(2) . ?
C5 C7 1.535(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.543(3) . ?
C7 C9 1.533(3) . ?
C7 C10 1.503(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.347(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.422(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.350(3) . ?
C13 C14 1.462(2) . ?
C14 C15 1.393(3) . ?
C14 C15 1.398(3) 2_655 ?
C15 H15 0.9500 . ?

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
F5 F2 C17 34(2) 3_665 . ?
F6 F3 C18 100(3) 3_665 . ?
F7 F4 C19 115(3) 3_665 . ?
F5 C25 C24 122.9(8) . . ?
F6 C24 C25 115.0(7) . . ?
F6 C24 C23 125.0(7) . . ?
C25 C24 C23 120.0 . . ?
F7 C23 C24 114.1(7) . . ?
F7 C23 C22 125.9(7) . . ?
C22 C23 C24 120.0 . . ?
C23 C22 F8 128.7(7) . . ?
C23 C22 C21 120.0 . . ?
C21 C22 F8 111.3(7) . . ?
C20 C21 C22 120.0 . . ?
C21 C20 C25 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 C25 120.0 . . ?
F4 C19 C20 104.2(7) . . ?
F4 C19 C18 135.8(7) . . ?
C18 C19 C20 120.0 . . ?
F3 C18 C19 93.6(9) . . ?
F3 C18 C17 146.4(9) . . ?
C17 C18 C19 120.0 . . ?
F2 C17 C18 93.4(9) . . ?
F2 C17 C16 146.6(9) . . ?
C18 C17 C16 120.0 . . ?
F1 C16 C21 131.1(11) . . ?
F1 C16 C17 108.9(11) . . ?
C17 C16 C21 120.0 . . ?
C13 O1 C10 107.23(13) . . ?
C2 C1 C6 118.89(11) . . ?
C2 C1 C6 118.88(11) . 10_556 ?
C6 C1 C6 122.2(2) 10_556 . ?
C1 C2 C3 118.22(15) . . ?
C1 C2 C3 118.23(15) . 10_556 ?
C3 C2 C3 123.6(3) 10_556 . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.59(19) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C7 119.01(16) . . ?
C6 C5 C4 117.80(17) . . ?
C6 C5 C7 123.15(16) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 C1 122.53(17) . . ?
C5 C6 H6 118.7 . . ?
C5 C7 C8 111.12(17) . . ?
C9 C7 C5 108.73(16) . . ?
C9 C7 C8 109.16(16) . . ?
C10 C7 C5 110.73(14) . . ?
C10 C7 C8 109.00(15) . . ?
C10 C7 C9 108.03(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C7 116.79(15) . . ?
C11 C10 O1 109.18(16) . . ?
C11 C10 C7 134.01(17) . . ?
C10 C11 H11 126.3 . . ?
C10 C11 C12 107.32(17) . . ?
C12 C11 H11 126.3 . . ?
C11 C12 H12 126.6 . . ?
C13 C12 C11 106.70(17) . . ?
C13 C12 H12 126.6 . . ?
O1 C13 C14 116.65(15) . . ?
C12 C13 O1 109.57(15) . . ?
C12 C13 C14 133.75(17) . . ?
C15 C14 C13 120.90(16) . . ?
C15 C14 C13 119.63(16) 2_655 . ?
C15 C14 C15 119.47(17) . 2_655 ?
C14 C15 C14 120.53(17) . 3_665 ?
C14 C15 H15 119.7 . . ?
C14 C15 H15 119.7 3_665 . ?

_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 0.000 0.000 -0.717 440.4 101.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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_251009_qyw251009
_database_code_depnum_ccdc_archive 'CCDC 2497980'
loop_
_audit_author_name
_audit_author_address
'Yongwei Qian'
;Zhejiang University
China
;
_audit_update_record             
;
2025-10-26 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;
_audit_creation_date             2025-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, C84 H74 O6, 2(C10 H2 N4), 3[CHCl3]'
_chemical_formula_sum            'C108 H82 Cl12 N8 O6'
_chemical_formula_weight         2013.21
_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'
Cl Cl 0.3281 0.5435 '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'

_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                   13.530(3)
_cell_length_b                   17.329(3)
_cell_length_c                   22.136(4)
_cell_angle_alpha                106.899(5)
_cell_angle_beta                 98.618(4)
_cell_angle_gamma                91.523(6)
_cell_volume                     4896.2(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4617
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      40.316
_cell_measurement_theta_min      2.498
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_T_max  0.7496
_exptl_absorpt_correction_T_min  0.5528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1056 before and 0.0769 after correction.
The Ratio of minimum to maximum transmission is 0.7375.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2076
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.1486
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32644
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        49.149
_diffrn_reflns_theta_max         49.149
_diffrn_reflns_theta_min         3.154
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III M28'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'liquid Metal X-ray source'
_diffrn_source_current           3.53
_diffrn_source_power             0.24678229999999995
_diffrn_source_type              'Bruker Excillum Metaljet D2+'
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5150
_reflns_number_total             14408
_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 (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         14408
_refine_ls_number_restraints     454
_refine_ls_R_factor_all          0.2332
_refine_ls_R_factor_gt           0.1197
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3164
_refine_ls_wR_factor_ref         0.3950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C96-C101
 1.4 with sigma of 0.01
 O3-C37 \\sim O3A-C37A
 with sigma of 0.02
 O3-C40 \\sim O3A-C40A
 with sigma of 0.02
 C33-C37 \\sim C33-C37A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C44-C41 \\sim C44-C41A
 with sigma of 0.02
 C40-C39 \\sim C40A-C39A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C41-C43 \\sim C41A-C43A
 with sigma of 0.02
 O3-C33 \\sim O3A-C33
 with sigma of 0.04
 O3-C38 \\sim O3A-C38A
 with sigma of 0.04
 O3-C39 \\sim O3A-C39A
 with sigma of 0.04
 O3-C41 \\sim O3A-C41A
 with sigma of 0.04
 C33-C38 \\sim C33-C38A
 with sigma of 0.04
 C37-C40 \\sim C37A-C40A
 with sigma of 0.04
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C44-C40 \\sim C44-C40A
 with sigma of 0.04
 C44-C42 \\sim C44-C42A
 with sigma of 0.04
 C44-C43 \\sim C44-C43A
 with sigma of 0.04
 C40-C38 \\sim C40A-C38A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C40-C43 \\sim C40A-C43A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C42-C43 \\sim C42A-C43A
 with sigma of 0.04
3. Rigid bond restraints
 C96, C101
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N7, C104
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim N3 \\sim N4 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
N5 \\sim N6 \\sim N7 \\sim N8 \\sim C98 \\sim C99 \\sim C100 \\sim C95 \\sim
C96 \\sim C97 \\sim C101 \\sim C102 \\sim C103 \\sim C104: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C98 \\sim C99 \\sim C100 \\sim C95 \\sim C96 \\sim C97: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.02 within 2A
C33 \\sim O3 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim
C43 \\sim O3A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A
\\sim C43A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.02
within 2A
5. Others
 Sof(O3A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=
 Sof(C41A)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(O3)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(C41)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C106(H106)
6.b Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C63(H63A,H63B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C15(H15), C16(H16), C19(H19),
 C20(H20), C22(H22), C23(H23), C28(H28), C29(H29), C32(H32), C34(H34), C36(H36),
  C45(H45), C46(H46), C49(H49), C50(H50), C52(H52), C53(H53), C58(H58),
 C59(H59), C69(H69), C70(H70), C73(H73), C74(H74), C76(H76), C77(H77), C82(H82),
  C83(H83), C38(H38), C39(H39), C38A(H38A), C39A(H39A), C85(H85), C88(H88),
 C98(H98), C95(H95)
6.d Fitted hexagon refined as free rotating group:
 C98(C99,C100,C95,C96,C97)
6.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F)
;
_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
Cl1 Cl 0.81577(18) 0.5036(2) 0.34758(13) 0.1529(11) Uani 1 1 d . . . . .
Cl2 Cl 0.60803(19) 0.5065(2) 0.35453(14) 0.1688(12) Uani 1 1 d . . . . .
Cl3 Cl 0.7226(2) 0.3937(2) 0.39970(14) 0.1745(13) Uani 1 1 d . . . . .
C106 C 0.7079(6) 0.4536(7) 0.3476(5) 0.140(4) Uani 1 1 d . . . . .
H106 H 0.692207 0.413861 0.303863 0.168 Uiso 1 1 calc R U . . .
O1 O 0.9044(4) 0.7788(6) 0.1045(3) 0.114(2) Uani 1 1 d . . . . .
O2 O 0.3751(4) 0.7569(5) 0.0909(3) 0.1071(18) Uani 1 1 d . . . . .
O4 O 0.9768(3) 0.6691(4) 0.3582(3) 0.1129(19) Uani 1 1 d . . . . .
O5 O 0.9361(3) 0.4087(5) 0.1974(3) 0.1011(17) Uani 1 1 d . . . . .
O6 O 0.4180(3) 0.4028(5) 0.2020(2) 0.0904(15) Uani 1 1 d . . . . .
C1 C 0.9044(5) 0.6589(9) 0.1363(5) 0.105(3) Uani 1 1 d . . . . .
C2 C 0.9245(5) 0.7024(6) 0.2003(4) 0.098(3) Uani 1 1 d . . . . .
H2 H 0.928081 0.759761 0.211387 0.117 Uiso 1 1 calc R U . . .
C3 C 0.9397(5) 0.6675(8) 0.2485(4) 0.100(3) Uani 1 1 d . . . . .
C4 C 0.9347(5) 0.5830(8) 0.2307(4) 0.101(3) Uani 1 1 d . . . . .
H4 H 0.945712 0.556982 0.263228 0.121 Uiso 1 1 calc R U . . .
C5 C 0.9142(5) 0.5359(8) 0.1673(5) 0.098(3) Uani 1 1 d . . . . .
C6 C 0.9004(5) 0.5756(10) 0.1202(5) 0.116(4) Uani 1 1 d . . . . .
H6 H 0.887966 0.544609 0.076301 0.139 Uiso 1 1 calc R U . . .
C7 C 0.8924(6) 0.6968(10) 0.0861(5) 0.114(3) Uani 1 1 d . . . . .
C8 C 0.8765(7) 0.6670(8) 0.0212(5) 0.126(3) Uani 1 1 d . . . . .
H8 H 0.866538 0.611872 -0.004037 0.151 Uiso 1 1 calc R U . . .
C9 C 0.8780(7) 0.7366(9) -0.0005(5) 0.125(3) Uani 1 1 d . . . . .
H9 H 0.867917 0.735825 -0.044099 0.150 Uiso 1 1 calc R U . . .
C10 C 0.8958(5) 0.8037(9) 0.0500(6) 0.107(3) Uani 1 1 d . . . . .
C11 C 0.9030(6) 0.8911(8) 0.0595(5) 0.116(3) Uani 1 1 d . . . . .
C12 C 1.0010(5) 0.9333(7) 0.1081(5) 0.155(4) Uani 1 1 d . . . . .
H12A H 1.001702 0.992026 0.116021 0.233 Uiso 1 1 calc R U . . .
H12B H 1.060382 0.913353 0.089827 0.233 Uiso 1 1 calc R U . . .
H12C H 1.001494 0.920782 0.148573 0.233 Uiso 1 1 calc R U . . .
C13 C 0.9032(7) 0.9091(7) -0.0055(5) 0.143(4) Uani 1 1 d . . . . .
H13A H 0.842392 0.883135 -0.035319 0.214 Uiso 1 1 calc R U . . .
H13B H 0.962320 0.887951 -0.023467 0.214 Uiso 1 1 calc R U . . .
H13C H 0.904908 0.967701 0.001562 0.214 Uiso 1 1 calc R U . . .
C14 C 0.8090(5) 0.9278(7) 0.0858(4) 0.101(3) Uani 1 1 d . . . . .
C15 C 0.8144(6) 1.0024(6) 0.1272(4) 0.104(3) Uani 1 1 d . . . . .
H15 H 0.877978 1.031156 0.144533 0.124 Uiso 1 1 calc R U . . .
C16 C 0.7318(8) 1.0365(6) 0.1444(4) 0.119(3) Uani 1 1 d . . . . .
H16 H 0.738178 1.090108 0.172631 0.143 Uiso 1 1 calc R U . . .
C17 C 0.6336(6) 0.9958(6) 0.1221(4) 0.099(2) Uani 1 1 d . . . . .
C18 C 0.6267(6) 0.9167(6) 0.0778(4) 0.100(3) Uani 1 1 d . . . . .
C19 C 0.7172(6) 0.8853(6) 0.0624(4) 0.113(3) Uani 1 1 d . . . . .
H19 H 0.714920 0.831899 0.034273 0.135 Uiso 1 1 calc R U . . .
C20 C 0.5328(6) 0.8745(6) 0.0541(4) 0.105(3) Uani 1 1 d . . . . .
H20 H 0.530001 0.821069 0.026018 0.127 Uiso 1 1 calc R U . . .
C21 C 0.4440(6) 0.9059(7) 0.0690(5) 0.105(3) Uani 1 1 d . . . . .
C22 C 0.4503(7) 0.9865(8) 0.1113(5) 0.130(3) Uani 1 1 d . . . . .
H22 H 0.390728 1.011612 0.121001 0.156 Uiso 1 1 calc R U . . .
C23 C 0.5415(8) 1.0277(6) 0.1380(5) 0.122(3) Uani 1 1 d . . . . .
H23 H 0.543650 1.079613 0.168259 0.147 Uiso 1 1 calc R U . . .
C24 C 0.3424(6) 0.8613(7) 0.0394(5) 0.118(3) Uani 1 1 d . . . . .
C25 C 0.3142(8) 0.8691(8) -0.0279(5) 0.168(5) Uani 1 1 d . . . . .
H25A H 0.361385 0.908791 -0.034149 0.252 Uiso 1 1 calc R U . . .
H25B H 0.246110 0.886868 -0.033145 0.252 Uiso 1 1 calc R U . . .
H25C H 0.316891 0.816496 -0.059539 0.252 Uiso 1 1 calc R U . . .
C26 C 0.2612(6) 0.8919(7) 0.0765(6) 0.154(4) Uani 1 1 d . . . . .
H26A H 0.281864 0.893619 0.121209 0.231 Uiso 1 1 calc R U . . .
H26B H 0.200115 0.855953 0.058281 0.231 Uiso 1 1 calc R U . . .
H26C H 0.247998 0.946500 0.074296 0.231 Uiso 1 1 calc R U . . .
C27 C 0.3530(5) 0.7756(9) 0.0325(6) 0.110(3) Uani 1 1 d . . . . .
C28 C 0.3504(6) 0.7059(9) -0.0157(6) 0.126(3) Uani 1 1 d . . . . .
H28 H 0.336611 0.700354 -0.060152 0.151 Uiso 1 1 calc R U . . .
C29 C 0.3722(6) 0.6414(7) 0.0125(5) 0.110(3) Uani 1 1 d . . . . .
H29 H 0.375813 0.585927 -0.009743 0.132 Uiso 1 1 calc R U . . .
C30 C 0.3865(5) 0.6760(8) 0.0772(4) 0.097(3) Uani 1 1 d . . . . .
C31 C 0.4065(4) 0.6403(7) 0.1295(3) 0.083(2) Uani 1 1 d . . . . .
C32 C 0.4218(4) 0.6893(5) 0.1943(4) 0.085(2) Uani 1 1 d . . . . .
H32 H 0.422729 0.746437 0.203547 0.102 Uiso 1 1 calc R U . . .
C33 C 0.4355(4) 0.6557(7) 0.2445(4) 0.088(2) Uani 1 1 d D U . . .
C34 C 0.4356(5) 0.5707(6) 0.2307(4) 0.089(2) Uani 1 1 d . . . . .
H34 H 0.446057 0.547700 0.265069 0.106 Uiso 1 1 calc R U . . .
C35 C 0.4204(4) 0.5192(7) 0.1671(4) 0.082(2) Uani 1 1 d . . . . .
C36 C 0.4079(5) 0.5556(7) 0.1178(4) 0.091(2) Uani 1 1 d . . . . .
H36 H 0.399963 0.521947 0.074699 0.110 Uiso 1 1 calc R U . . .
C44 C 0.5651(7) 0.6754(7) 0.4927(4) 0.136(4) Uani 1 1 d D . . . .
C45 C 0.5747(10) 0.6240(8) 0.5355(5) 0.143(5) Uani 1 1 d . . . . .
H45 H 0.517558 0.608394 0.550594 0.171 Uiso 1 1 calc R U . . .
C46 C 0.6596(11) 0.6009(8) 0.5520(6) 0.165(6) Uani 1 1 d . . . . .
H46 H 0.662388 0.567624 0.579498 0.198 Uiso 1 1 calc R U . . .
C47 C 0.7466(10) 0.6189(7) 0.5345(5) 0.128(3) Uani 1 1 d . . . . .
C48 C 0.7465(8) 0.6721(7) 0.4950(4) 0.115(3) Uani 1 1 d . . . . .
C49 C 0.6529(7) 0.6973(7) 0.4758(4) 0.124(3) Uani 1 1 d . . . . .
H49 H 0.649796 0.731896 0.449345 0.148 Uiso 1 1 calc R U . . .
C50 C 0.8335(8) 0.6929(6) 0.4761(4) 0.118(3) Uani 1 1 d . . . . .
H50 H 0.830573 0.727702 0.449855 0.141 Uiso 1 1 calc R U . . .
C51 C 0.9221(8) 0.6659(7) 0.4935(4) 0.120(3) Uani 1 1 d . . . . .
C52 C 0.9245(9) 0.6150(6) 0.5348(5) 0.133(3) Uani 1 1 d . . . . .
H52 H 0.986225 0.594961 0.547640 0.160 Uiso 1 1 calc R U . . .
C53 C 0.8418(11) 0.5951(7) 0.5556(6) 0.149(4) Uani 1 1 d . . . . .
H53 H 0.847339 0.564414 0.585049 0.179 Uiso 1 1 calc R U . . .
C54 C 1.0218(7) 0.6880(7) 0.4741(4) 0.121(3) Uani 1 1 d . . . . .
C55 C 1.0847(7) 0.7521(7) 0.5321(4) 0.162(5) Uani 1 1 d . . . . .
H55A H 1.048519 0.801152 0.543243 0.244 Uiso 1 1 calc R U . . .
H55B H 1.149273 0.765023 0.520950 0.244 Uiso 1 1 calc R U . . .
H55C H 1.096110 0.730560 0.568662 0.244 Uiso 1 1 calc R U . . .
C56 C 1.0822(8) 0.6163(8) 0.4559(5) 0.162(5) Uani 1 1 d . . . . .
H56A H 1.093910 0.592482 0.491203 0.244 Uiso 1 1 calc R U . . .
H56B H 1.146617 0.633272 0.446807 0.244 Uiso 1 1 calc R U . . .
H56C H 1.045573 0.576017 0.417649 0.244 Uiso 1 1 calc R U . . .
C57 C 1.0010(6) 0.7271(9) 0.4186(4) 0.118(3) Uani 1 1 d . . . . .
C58 C 1.0040(7) 0.8021(8) 0.4125(5) 0.133(4) Uani 1 1 d . . . . .
H58 H 1.020289 0.851127 0.446375 0.159 Uiso 1 1 calc R U . . .
C59 C 0.9781(6) 0.7948(8) 0.3456(5) 0.123(3) Uani 1 1 d . . . . .
H59 H 0.972591 0.837667 0.326915 0.147 Uiso 1 1 calc R U . . .
C60 C 0.9630(5) 0.7144(8) 0.3145(4) 0.102(3) Uani 1 1 d . . . . .
C61 C 0.9160(5) 0.4489(9) 0.1509(4) 0.104(3) Uani 1 1 d . . . . .
C62 C 0.9036(6) 0.3905(8) 0.0920(5) 0.125(4) Uani 1 1 d . . . . .
H62A H 0.952935 0.401676 0.066250 0.150 Uiso 1 1 calc R U . . .
H62B H 0.835330 0.389797 0.068230 0.150 Uiso 1 1 calc R U . . .
C63 C 0.9191(6) 0.3118(8) 0.1045(4) 0.127(4) Uani 1 1 d . . . . .
H63A H 0.858068 0.274693 0.086454 0.152 Uiso 1 1 calc R U . . .
H63B H 0.975593 0.286533 0.084421 0.152 Uiso 1 1 calc R U . . .
C64 C 0.9403(5) 0.3268(8) 0.1706(5) 0.105(3) Uani 1 1 d . . . . .
C65 C 0.9633(5) 0.2769(6) 0.2155(4) 0.104(3) Uani 1 1 d . . . . .
C66 C 1.0425(6) 0.3269(6) 0.2738(4) 0.132(3) Uani 1 1 d . . . . .
H66A H 1.098793 0.347323 0.258172 0.199 Uiso 1 1 calc R U . . .
H66B H 1.066987 0.292074 0.299806 0.199 Uiso 1 1 calc R U . . .
H66C H 1.011346 0.372433 0.299842 0.199 Uiso 1 1 calc R U . . .
C67 C 1.0083(6) 0.1992(7) 0.1769(5) 0.143(4) Uani 1 1 d . . . . .
H67A H 0.955476 0.165083 0.144019 0.215 Uiso 1 1 calc R U . . .
H67B H 1.035738 0.169110 0.206013 0.215 Uiso 1 1 calc R U . . .
H67C H 1.061753 0.214691 0.156371 0.215 Uiso 1 1 calc R U . . .
C68 C 0.8700(5) 0.2552(6) 0.2375(3) 0.093(2) Uani 1 1 d . . . . .
C69 C 0.8815(6) 0.2080(6) 0.2798(4) 0.103(3) Uani 1 1 d . . . . .
H69 H 0.946632 0.193851 0.293349 0.124 Uiso 1 1 calc R U . . .
C70 C 0.8021(6) 0.1821(6) 0.3018(4) 0.112(3) Uani 1 1 d . . . . .
H70 H 0.812281 0.148547 0.328979 0.135 Uiso 1 1 calc R U . . .
C71 C 0.7030(6) 0.2049(6) 0.2844(4) 0.098(3) Uani 1 1 d . . . . .
C72 C 0.6919(5) 0.2529(6) 0.2427(4) 0.096(2) Uani 1 1 d . . . . .
C73 C 0.7765(5) 0.2762(5) 0.2195(3) 0.094(2) Uani 1 1 d . . . . .
H73 H 0.767571 0.307372 0.190437 0.113 Uiso 1 1 calc R U . . .
C74 C 0.5928(5) 0.2752(5) 0.2227(4) 0.100(2) Uani 1 1 d . . . . .
H74 H 0.584739 0.306842 0.193948 0.120 Uiso 1 1 calc R U . . .
C75 C 0.5113(6) 0.2520(5) 0.2437(4) 0.097(2) Uani 1 1 d . . . . .
C76 C 0.5226(6) 0.2051(6) 0.2868(4) 0.107(3) Uani 1 1 d . . . . .
H76 H 0.466103 0.189343 0.302410 0.128 Uiso 1 1 calc R U . . .
C77 C 0.6145(8) 0.1828(6) 0.3054(4) 0.118(3) Uani 1 1 d . . . . .
H77 H 0.620524 0.150822 0.333946 0.141 Uiso 1 1 calc R U . . .
C78 C 0.4038(6) 0.2710(6) 0.2230(4) 0.101(3) Uani 1 1 d . . . . .
C79 C 0.3602(6) 0.3178(6) 0.2813(4) 0.134(3) Uani 1 1 d . . . . .
H79A H 0.291743 0.330307 0.267640 0.201 Uiso 1 1 calc R U . . .
H79B H 0.401686 0.368204 0.303256 0.201 Uiso 1 1 calc R U . . .
H79C H 0.358978 0.284935 0.310548 0.201 Uiso 1 1 calc R U . . .
C80 C 0.3379(6) 0.1909(6) 0.1871(5) 0.137(3) Uani 1 1 d . . . . .
H80A H 0.274390 0.203298 0.165520 0.206 Uiso 1 1 calc R U . . .
H80B H 0.324440 0.162856 0.217982 0.206 Uiso 1 1 calc R U . . .
H80C H 0.373533 0.156077 0.155375 0.206 Uiso 1 1 calc R U . . .
C81 C 0.4043(5) 0.3203(7) 0.1763(5) 0.095(3) Uani 1 1 d . . . . .
C82 C 0.3953(6) 0.3010(7) 0.1119(5) 0.108(3) Uani 1 1 d . . . . .
H82 H 0.385045 0.248124 0.082407 0.130 Uiso 1 1 calc R U . . .
C83 C 0.4041(6) 0.3747(8) 0.0969(5) 0.109(3) Uani 1 1 d . . . . .
H83 H 0.401148 0.380604 0.055335 0.131 Uiso 1 1 calc R U . . .
C84 C 0.4175(5) 0.4346(6) 0.1524(5) 0.077(2) Uani 1 1 d . . . . .
O3 O 0.4461(16) 0.6671(10) 0.3558(6) 0.102(4) Uani 0.565(19) 1 d D U P A 1
C37 C 0.445(3) 0.7076(11) 0.3100(6) 0.100(5) Uani 0.565(19) 1 d D U P A 1
C38 C 0.4484(14) 0.7893(11) 0.3384(7) 0.112(5) Uani 0.565(19) 1 d D U P A 1
H38 H 0.434389 0.830486 0.318545 0.135 Uiso 0.565(19) 1 calc R U P A 1
C39 C 0.4791(19) 0.7985(13) 0.4083(7) 0.124(5) Uani 0.565(19) 1 d D U P A 1
H39 H 0.508890 0.845529 0.440955 0.149 Uiso 0.565(19) 1 calc R U P A 1
C40 C 0.4549(15) 0.7244(13) 0.4148(7) 0.121(5) Uani 0.565(19) 1 d D U P A 1
C41 C 0.4605(10) 0.6935(12) 0.4712(7) 0.121(4) Uani 0.565(19) 1 d D U P A 1
C42 C 0.4349(12) 0.7598(14) 0.5274(8) 0.137(5) Uani 0.565(19) 1 d D U P A 1
H42A H 0.362050 0.763301 0.522303 0.205 Uiso 0.565(19) 1 calc R U P A 1
H42B H 0.467431 0.811628 0.528714 0.205 Uiso 0.565(19) 1 calc R U P A 1
H42C H 0.458521 0.747329 0.567271 0.205 Uiso 0.565(19) 1 calc R U P A 1
C43 C 0.3870(12) 0.6183(15) 0.4521(9) 0.131(6) Uani 0.565(19) 1 d D U P A 1
H43A H 0.387587 0.597098 0.488613 0.197 Uiso 0.565(19) 1 calc R U P A 1
H43B H 0.407245 0.576893 0.416320 0.197 Uiso 0.565(19) 1 calc R U P A 1
H43C H 0.319332 0.632740 0.439002 0.197 Uiso 0.565(19) 1 calc R U P A 1
O3A O 0.468(2) 0.6784(13) 0.3600(8) 0.106(5) Uani 0.435(19) 1 d D U P A 2
C37A C 0.461(4) 0.7110(14) 0.3093(7) 0.103(5) Uani 0.435(19) 1 d D U P A 2
C38A C 0.476(2) 0.7937(14) 0.3332(9) 0.118(6) Uani 0.435(19) 1 d D U P A 2
H38A H 0.496542 0.831026 0.312663 0.142 Uiso 0.435(19) 1 calc R U P A 2
C39A C 0.453(2) 0.8106(13) 0.3999(10) 0.126(6) Uani 0.435(19) 1 d D U P A 2
H39A H 0.427811 0.858052 0.424948 0.152 Uiso 0.435(19) 1 calc R U P A 2
C40A C 0.475(2) 0.7411(15) 0.4165(8) 0.118(5) Uani 0.435(19) 1 d D U P A 2
C41A C 0.4734(13) 0.7206(14) 0.4775(9) 0.126(5) Uani 0.435(19) 1 d D U P A 2
C42A C 0.4706(17) 0.8013(15) 0.5301(10) 0.133(6) Uani 0.435(19) 1 d D U P A 2
H42D H 0.464911 0.790541 0.570587 0.199 Uiso 0.435(19) 1 calc R U P A 2
H42E H 0.412775 0.829525 0.517719 0.199 Uiso 0.435(19) 1 calc R U P A 2
H42F H 0.532377 0.835189 0.535466 0.199 Uiso 0.435(19) 1 calc R U P A 2
C43A C 0.3685(13) 0.678(2) 0.4699(11) 0.138(6) Uani 0.435(19) 1 d D U P A 2
H43D H 0.351824 0.639211 0.427215 0.208 Uiso 0.435(19) 1 calc R U P A 2
H43E H 0.318690 0.718862 0.475307 0.208 Uiso 0.435(19) 1 calc R U P A 2
H43F H 0.368217 0.650239 0.502446 0.208 Uiso 0.435(19) 1 calc R U P A 2
N1 N 0.7034(14) 0.9411(10) 0.2655(6) 0.247(7) Uani 1 1 d . U . . .
N2 N 0.7348(6) 0.8443(6) 0.4020(4) 0.143(3) Uani 1 1 d . U . . .
N3 N 0.6699(6) 0.4643(6) 0.1791(4) 0.122(3) Uani 1 1 d . U . . .
N4 N 0.6315(6) 0.5699(6) 0.0410(4) 0.134(3) Uani 1 1 d . U . . .
C85 C 0.6698(6) 0.7415(7) 0.1713(5) 0.109(3) Uani 1 1 d . U . . .
H85 H 0.661402 0.766781 0.138345 0.131 Uiso 1 1 calc R U . . .
C86 C 0.6886(6) 0.7849(8) 0.2348(5) 0.111(3) Uani 1 1 d . U . . .
C87 C 0.7010(6) 0.7512(7) 0.2840(4) 0.101(3) Uani 1 1 d . U . . .
C88 C 0.6956(5) 0.6698(6) 0.2705(4) 0.095(2) Uani 1 1 d . U . . .
H88 H 0.704573 0.646341 0.304544 0.114 Uiso 1 1 calc R U . . .
C89 C 0.6774(5) 0.6201(7) 0.2080(4) 0.096(3) Uani 1 1 d . U . . .
C90 C 0.6638(5) 0.6585(7) 0.1584(4) 0.103(3) Uani 1 1 d . U . . .
C91 C 0.7007(11) 0.8691(12) 0.2507(6) 0.166(5) Uani 1 1 d . U . . .
C92 C 0.7196(6) 0.8038(7) 0.3487(6) 0.116(3) Uani 1 1 d . U . . .
C93 C 0.6735(6) 0.5316(9) 0.1939(4) 0.107(4) Uani 1 1 d . U . . .
C94 C 0.6461(6) 0.6106(7) 0.0937(5) 0.112(3) Uani 1 1 d . U . . .
N5 N 1.1306(9) 0.7252(8) 0.0760(6) 0.206(5) Uani 1 1 d . U . . .
N6 N 1.1846(11) 0.8651(9) 0.2682(7) 0.181(5) Uani 1 1 d . U . . .
N7 N 1.2373(14) 0.5035(10) 0.3441(7) 0.258(7) Uani 1 1 d . U . . .
N8 N 1.1726(8) 0.3922(8) 0.1632(5) 0.147(4) Uani 1 1 d . U . . .
C98 C 1.2000(4) 0.6727(6) 0.2805(3) 0.124(3) Uani 1 1 d G U . . .
H98 H 1.213362 0.701546 0.324807 0.149 Uiso 1 1 calc R U . . .
C99 C 1.1977(4) 0.5888(6) 0.2606(4) 0.120(3) Uani 1 1 d G U . . .
C100 C 1.1782(4) 0.5467(4) 0.1957(5) 0.120(3) Uani 1 1 d G U . . .
C95 C 1.1610(4) 0.5885(6) 0.1507(3) 0.138(4) Uani 1 1 d G U . . .
H95 H 1.147641 0.559677 0.106354 0.166 Uiso 1 1 calc R U . . .
C96 C 1.1633(4) 0.6724(6) 0.1705(4) 0.130(3) Uani 1 1 d DG U . . .
C97 C 1.1828(4) 0.7146(4) 0.2354(4) 0.125(3) Uani 1 1 d G U . . .
C101 C 1.1445(11) 0.6952(10) 0.1170(6) 0.192(6) Uani 1 1 d D U . . .
C102 C 1.1865(10) 0.7963(12) 0.2545(9) 0.160(6) Uani 1 1 d . U . . .
C103 C 1.1752(9) 0.4625(11) 0.1773(8) 0.150(6) Uani 1 1 d . U . . .
C104 C 1.2158(10) 0.5403(11) 0.3008(8) 0.187(6) Uani 1 1 d . 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
Cl1 C106 1.677(9) . ?
Cl2 C106 1.654(10) . ?
Cl3 C106 1.757(10) . ?
C106 H106 1.0000 . ?
O1 C7 1.358(12) . ?
O1 C10 1.385(10) . ?
O2 C27 1.415(10) . ?
O2 C30 1.365(10) . ?
O4 C57 1.405(10) . ?
O4 C60 1.407(10) . ?
O5 C61 1.399(10) . ?
O5 C64 1.376(10) . ?
O6 C81 1.373(10) . ?
O6 C84 1.364(9) . ?
C1 C2 1.378(11) . ?
C1 C6 1.381(13) . ?
C1 C7 1.438(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.364(11) . ?
C3 C4 1.400(12) . ?
C3 C60 1.433(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(12) . ?
C5 C6 1.401(12) . ?
C5 C61 1.447(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.359(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.424(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.345(13) . ?
C10 C11 1.465(13) . ?
C11 C12 1.586(12) . ?
C11 C13 1.559(13) . ?
C11 C14 1.552(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.343(11) . ?
C14 C19 1.375(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.333(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.434(11) . ?
C17 C18 1.426(11) . ?
C17 C23 1.427(11) . ?
C18 C19 1.401(10) . ?
C18 C20 1.397(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.377(10) . ?
C21 C22 1.429(12) . ?
C21 C24 1.516(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.527(13) . ?
C24 C26 1.486(12) . ?
C24 C27 1.460(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.355(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.446(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.364(11) . ?
C30 C31 1.460(11) . ?
C31 C32 1.419(10) . ?
C31 C36 1.417(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(10) . ?
C33 C34 1.415(11) . ?
C33 C37 1.451(14) . ?
C33 C37A 1.458(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.413(10) . ?
C35 C36 1.403(11) . ?
C35 C84 1.405(11) . ?
C36 H36 0.9500 . ?
C44 C45 1.471(16) . ?
C44 C49 1.375(11) . ?
C44 C41 1.496(16) . ?
C44 C41A 1.532(18) . ?
C45 H45 0.9500 . ?
C45 C46 1.263(17) . ?
C46 H46 0.9500 . ?
C46 C47 1.350(15) . ?
C47 C48 1.444(13) . ?
C47 C53 1.416(15) . ?
C48 C49 1.396(13) . ?
C48 C50 1.379(12) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.341(12) . ?
C51 C52 1.440(13) . ?
C51 C54 1.547(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.346(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.548(12) . ?
C54 C56 1.496(14) . ?
C54 C57 1.561(14) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.346(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.436(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.358(12) . ?
C61 C62 1.383(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.482(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.392(12) . ?
C64 C65 1.501(12) . ?
C65 C66 1.565(11) . ?
C65 C67 1.563(12) . ?
C65 C68 1.497(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.404(11) . ?
C68 C73 1.361(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.362(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.437(10) . ?
C71 C72 1.405(11) . ?
C71 C77 1.431(11) . ?
C72 C73 1.418(10) . ?
C72 C74 1.445(10) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.354(10) . ?
C75 C76 1.417(11) . ?
C75 C78 1.532(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.352(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.522(10) . ?
C78 C80 1.561(12) . ?
C78 C81 1.520(11) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.352(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.417(12) . ?
C83 H83 0.9500 . ?
C83 C84 1.342(11) . ?
O3 C37 1.389(14) . ?
O3 C40 1.377(14) . ?
C37 C38 1.368(16) . ?
C38 H38 0.9500 . ?
C38 C39 1.501(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(19) . ?
C40 C41 1.488(17) . ?
C41 C42 1.518(17) . ?
C41 C43 1.534(17) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O3A C37A 1.390(15) . ?
O3A C40A 1.384(16) . ?
C37A C38A 1.373(17) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.503(19) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.39(2) . ?
C40A C41A 1.498(18) . ?
C41A C42A 1.544(19) . ?
C41A C43A 1.543(19) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
N1 C91 1.193(17) . ?
N2 C92 1.169(11) . ?
N3 C93 1.114(12) . ?
N4 C94 1.158(10) . ?
C85 H85 0.9500 . ?
C85 C86 1.368(12) . ?
C85 C90 1.380(12) . ?
C86 C87 1.368(12) . ?
C86 C91 1.397(18) . ?
C87 C88 1.352(11) . ?
C87 C92 1.437(14) . ?
C88 H88 0.9500 . ?
C88 C89 1.382(11) . ?
C89 C90 1.430(12) . ?
C89 C93 1.471(14) . ?
C90 C94 1.412(12) . ?
N5 C101 1.165(14) . ?
N6 C102 1.144(17) . ?
N7 C104 1.299(19) . ?
N8 C103 1.164(16) . ?
C98 H98 0.9500 . ?
C98 C99 1.3900 . ?
C98 C97 1.3900 . ?
C99 C100 1.3900 . ?
C99 C104 1.39(2) . ?
C100 C95 1.3900 . ?
C100 C103 1.394(18) . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 C97 1.3900 . ?
C96 C101 1.346(8) . ?
C97 C102 1.352(19) . ?

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
Cl1 C106 Cl3 112.3(5) . . ?
Cl1 C106 H106 104.5 . . ?
Cl2 C106 Cl1 116.9(7) . . ?
Cl2 C106 Cl3 112.6(5) . . ?
Cl2 C106 H106 104.5 . . ?
Cl3 C106 H106 104.5 . . ?
C7 O1 C10 108.3(9) . . ?
C30 O2 C27 108.1(8) . . ?
C57 O4 C60 104.8(8) . . ?
C64 O5 C61 112.1(8) . . ?
C84 O6 C81 107.3(7) . . ?
C2 C1 C6 118.2(11) . . ?
C2 C1 C7 122.7(12) . . ?
C6 C1 C7 119.0(11) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 C1 123.5(10) . . ?
C3 C2 H2 118.2 . . ?
C2 C3 C4 117.0(8) . . ?
C2 C3 C60 122.3(12) . . ?
C4 C3 C60 120.6(11) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(10) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 117.9(11) . . ?
C4 C5 C61 120.3(11) . . ?
C6 C5 C61 121.6(10) . . ?
C1 C6 C5 121.2(11) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O1 C7 C1 116.6(11) . . ?
O1 C7 C8 110.3(11) . . ?
C8 C7 C1 132.9(14) . . ?
C7 C8 H8 127.7 . . ?
C7 C8 C9 104.7(11) . . ?
C9 C8 H8 127.7 . . ?
C8 C9 H9 125.1 . . ?
C10 C9 C8 109.7(10) . . ?
C10 C9 H9 125.1 . . ?
O1 C10 C11 116.9(11) . . ?
C9 C10 O1 107.0(11) . . ?
C9 C10 C11 136.1(12) . . ?
C10 C11 C12 111.0(9) . . ?
C10 C11 C13 110.6(9) . . ?
C10 C11 C14 109.2(8) . . ?
C13 C11 C12 109.7(8) . . ?
C14 C11 C12 109.6(8) . . ?
C14 C11 C13 106.6(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C11 121.3(9) . . ?
C15 C14 C19 119.4(7) . . ?
C19 C14 C11 119.1(9) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(9) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 118.6 . . ?
C15 C16 C17 122.8(9) . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 116.9(8) . . ?
C18 C17 C23 116.5(8) . . ?
C23 C17 C16 126.5(10) . . ?
C19 C18 C17 116.5(8) . . ?
C20 C18 C17 119.3(7) . . ?
C20 C18 C19 124.1(9) . . ?
C14 C19 C18 123.4(9) . . ?
C14 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C18 C20 H20 118.1 . . ?
C21 C20 C18 123.9(9) . . ?
C21 C20 H20 118.1 . . ?
C20 C21 C22 116.9(8) . . ?
C20 C21 C24 123.0(10) . . ?
C22 C21 C24 119.9(9) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(8) . . ?
C23 C22 H22 119.7 . . ?
C17 C23 H23 118.7 . . ?
C22 C23 C17 122.6(10) . . ?
C22 C23 H23 118.7 . . ?
C21 C24 C25 108.6(8) . . ?
C26 C24 C21 113.7(9) . . ?
C26 C24 C25 108.5(9) . . ?
C27 C24 C21 107.5(8) . . ?
C27 C24 C25 107.1(9) . . ?
C27 C24 C26 111.2(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 C24 114.6(11) . . ?
C28 C27 O2 107.6(11) . . ?
C28 C27 C24 137.7(11) . . ?
C27 C28 H28 126.0 . . ?
C27 C28 C29 108.1(10) . . ?
C29 C28 H28 126.0 . . ?
C28 C29 H29 126.8 . . ?
C30 C29 C28 106.4(10) . . ?
C30 C29 H29 126.8 . . ?
O2 C30 C31 119.2(9) . . ?
C29 C30 O2 109.8(9) . . ?
C29 C30 C31 131.0(12) . . ?
C32 C31 C30 121.1(10) . . ?
C36 C31 C30 121.4(9) . . ?
C36 C31 C32 117.5(8) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(8) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 119.2(7) . . ?
C32 C33 C37 119.8(12) . . ?
C32 C33 C37A 117.5(13) . . ?
C34 C33 C37 120.9(12) . . ?
C34 C33 C37A 122.9(13) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.5(8) . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 117.5(9) . . ?
C36 C35 C84 120.1(8) . . ?
C84 C35 C34 122.4(9) . . ?
C31 C36 H36 118.7 . . ?
C35 C36 C31 122.7(8) . . ?
C35 C36 H36 118.7 . . ?
C45 C44 C41 115.6(11) . . ?
C45 C44 C41A 126.2(11) . . ?
C49 C44 C45 115.6(10) . . ?
C49 C44 C41 128.8(13) . . ?
C49 C44 C41A 116.8(14) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.5(10) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 116.8 . . ?
C45 C46 C47 126.4(14) . . ?
C47 C46 H46 116.8 . . ?
C46 C47 C48 118.6(13) . . ?
C46 C47 C53 125.6(13) . . ?
C53 C47 C48 115.6(11) . . ?
C49 C48 C47 115.5(10) . . ?
C50 C48 C47 120.9(11) . . ?
C50 C48 C49 123.5(11) . . ?
C44 C49 C48 124.3(11) . . ?
C44 C49 H49 117.9 . . ?
C48 C49 H49 117.9 . . ?
C48 C50 H50 118.7 . . ?
C51 C50 C48 122.6(10) . . ?
C51 C50 H50 118.7 . . ?
C50 C51 C52 117.3(9) . . ?
C50 C51 C54 124.6(11) . . ?
C52 C51 C54 118.1(11) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 C51 121.9(11) . . ?
C53 C52 H52 119.0 . . ?
C47 C53 H53 119.3 . . ?
C52 C53 C47 121.4(12) . . ?
C52 C53 H53 119.3 . . ?
C51 C54 C55 108.6(7) . . ?
C51 C54 C57 110.3(8) . . ?
C55 C54 C57 107.2(9) . . ?
C56 C54 C51 111.8(10) . . ?
C56 C54 C55 107.8(9) . . ?
C56 C54 C57 110.8(8) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O4 C57 C54 112.5(11) . . ?
C58 C57 O4 110.4(9) . . ?
C58 C57 C54 137.0(10) . . ?
C57 C58 H58 126.1 . . ?
C57 C58 C59 107.7(10) . . ?
C59 C58 H58 126.1 . . ?
C58 C59 H59 126.8 . . ?
C60 C59 C58 106.3(10) . . ?
C60 C59 H59 126.8 . . ?
O4 C60 C3 115.2(11) . . ?
C59 C60 O4 110.7(8) . . ?
C59 C60 C3 134.1(12) . . ?
O5 C61 C5 122.4(9) . . ?
C62 C61 O5 106.8(11) . . ?
C62 C61 C5 130.8(10) . . ?
C61 C62 H62A 110.3 . . ?
C61 C62 H62B 110.3 . . ?
C61 C62 C63 106.9(10) . . ?
H62A C62 H62B 108.6 . . ?
C63 C62 H62A 110.3 . . ?
C63 C62 H62B 110.3 . . ?
C62 C63 H63A 110.2 . . ?
C62 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
C64 C63 C62 107.5(10) . . ?
C64 C63 H63A 110.2 . . ?
C64 C63 H63B 110.2 . . ?
O5 C64 C63 106.6(10) . . ?
O5 C64 C65 117.3(8) . . ?
C63 C64 C65 136.1(11) . . ?
C64 C65 C66 108.4(8) . . ?
C64 C65 C67 106.2(8) . . ?
C67 C65 C66 110.4(7) . . ?
C68 C65 C64 110.5(7) . . ?
C68 C65 C66 110.6(7) . . ?
C68 C65 C67 110.6(8) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C65 116.1(8) . . ?
C73 C68 C65 125.6(9) . . ?
C73 C68 C69 118.2(7) . . ?
C68 C69 H69 119.0 . . ?
C70 C69 C68 121.9(7) . . ?
C70 C69 H69 119.0 . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.7(9) . . ?
C71 C70 H70 119.6 . . ?
C72 C71 C70 117.2(8) . . ?
C72 C71 C77 117.0(8) . . ?
C77 C71 C70 125.7(10) . . ?
C71 C72 C73 119.8(7) . . ?
C71 C72 C74 118.8(7) . . ?
C73 C72 C74 121.3(9) . . ?
C68 C73 C72 122.0(8) . . ?
C68 C73 H73 119.0 . . ?
C72 C73 H73 119.0 . . ?
C72 C74 H74 119.1 . . ?
C75 C74 C72 121.8(8) . . ?
C75 C74 H74 119.1 . . ?
C74 C75 C76 119.5(7) . . ?
C74 C75 C78 124.7(9) . . ?
C76 C75 C78 115.7(7) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.6(8) . . ?
C77 C76 H76 120.2 . . ?
C71 C77 H77 118.4 . . ?
C76 C77 C71 123.3(9) . . ?
C76 C77 H77 118.4 . . ?
C75 C78 C80 109.9(7) . . ?
C79 C78 C75 109.9(7) . . ?
C79 C78 C80 110.1(7) . . ?
C81 C78 C75 109.2(7) . . ?
C81 C78 C79 110.3(8) . . ?
C81 C78 C80 107.4(8) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O6 C81 C78 117.0(9) . . ?
C82 C81 O6 109.1(9) . . ?
C82 C81 C78 133.9(12) . . ?
C81 C82 H82 126.6 . . ?
C81 C82 C83 106.8(9) . . ?
C83 C82 H82 126.6 . . ?
C82 C83 H83 126.4 . . ?
C84 C83 C82 107.2(9) . . ?
C84 C83 H83 126.4 . . ?
O6 C84 C35 117.0(9) . . ?
C83 C84 O6 109.6(9) . . ?
C83 C84 C35 132.9(10) . . ?
C40 O3 C37 107.8(12) . . ?
O3 C37 C33 114.9(14) . . ?
C38 C37 C33 134.9(16) . . ?
C38 C37 O3 110.1(11) . . ?
C37 C38 H38 128.2 . . ?
C37 C38 C39 103.6(14) . . ?
C39 C38 H38 128.2 . . ?
C38 C39 H39 127.5 . . ?
C40 C39 C38 105.1(15) . . ?
C40 C39 H39 127.5 . . ?
O3 C40 C41 116.6(15) . . ?
C39 C40 O3 108.7(13) . . ?
C39 C40 C41 132.9(14) . . ?
C44 C41 C42 105.1(11) . . ?
C44 C41 C43 111.9(14) . . ?
C40 C41 C44 111.3(12) . . ?
C40 C41 C42 108.9(15) . . ?
C40 C41 C43 107.3(12) . . ?
C42 C41 C43 112.4(12) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40A O3A C37A 108.6(14) . . ?
O3A C37A C33 117.9(17) . . ?
C38A C37A C33 133.1(18) . . ?
C38A C37A O3A 108.9(13) . . ?
C37A C38A H38A 128.5 . . ?
C37A C38A C39A 103.1(16) . . ?
C39A C38A H38A 128.5 . . ?
C38A C39A H39A 127.9 . . ?
C40A C39A C38A 104.2(18) . . ?
C40A C39A H39A 127.9 . . ?
O3A C40A C39A 107.1(15) . . ?
O3A C40A C41A 118.5(17) . . ?
C39A C40A C41A 131.2(18) . . ?
C44 C41A C42A 112.0(14) . . ?
C44 C41A C43A 118.1(18) . . ?
C40A C41A C44 110.5(15) . . ?
C40A C41A C42A 106.6(16) . . ?
C40A C41A C43A 105.4(15) . . ?
C43A C41A C42A 103.4(14) . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41A C43A H43D 109.5 . . ?
C41A C43A H43E 109.5 . . ?
C41A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C86 C85 H85 122.2 . . ?
C86 C85 C90 115.5(10) . . ?
C90 C85 H85 122.2 . . ?
C85 C86 C91 118.1(11) . . ?
C87 C86 C85 124.4(11) . . ?
C87 C86 C91 117.4(11) . . ?
C86 C87 C92 118.8(11) . . ?
C88 C87 C86 119.3(10) . . ?
C88 C87 C92 121.9(10) . . ?
C87 C88 H88 119.4 . . ?
C87 C88 C89 121.1(10) . . ?
C89 C88 H88 119.4 . . ?
C88 C89 C90 117.2(10) . . ?
C88 C89 C93 120.6(10) . . ?
C90 C89 C93 122.1(9) . . ?
C85 C90 C89 122.4(9) . . ?
C85 C90 C94 118.0(10) . . ?
C94 C90 C89 119.6(10) . . ?
N1 C91 C86 174.7(18) . . ?
N2 C92 C87 177.7(12) . . ?
N3 C93 C89 175.4(12) . . ?
N4 C94 C90 178.6(12) . . ?
C99 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C99 C104 125.4(9) . . ?
C100 C99 C98 120.0 . . ?
C100 C99 C104 114.5(9) . . ?
C99 C100 C95 120.0 . . ?
C99 C100 C103 118.7(9) . . ?
C95 C100 C103 121.3(9) . . ?
C100 C95 H95 120.0 . . ?
C96 C95 C100 120.0 . . ?
C96 C95 H95 120.0 . . ?
C97 C96 C95 120.0 . . ?
C101 C96 C95 106.4(11) . . ?
C101 C96 C97 133.6(11) . . ?
C96 C97 C98 120.0 . . ?
C102 C97 C98 120.2(10) . . ?
C102 C97 C96 119.8(10) . . ?
N5 C101 C96 171(2) . . ?
N6 C102 C97 176(2) . . ?
N8 C103 C100 178.6(17) . . ?
N7 C104 C99 172.6(16) . . ?

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 C7 C8 C9 -0.7(9) . . . . ?
O1 C10 C11 C12 52.0(9) . . . . ?
O1 C10 C11 C13 174.0(6) . . . . ?
O1 C10 C11 C14 -69.0(9) . . . . ?
O2 C27 C28 C29 -0.6(9) . . . . ?
O2 C30 C31 C32 -4.9(9) . . . . ?
O2 C30 C31 C36 172.9(6) . . . . ?
O4 C57 C58 C59 1.6(10) . . . . ?
O5 C61 C62 C63 -1.1(8) . . . . ?
O5 C64 C65 C66 -37.6(8) . . . . ?
O5 C64 C65 C67 -156.2(6) . . . . ?
O5 C64 C65 C68 83.8(8) . . . . ?
O6 C81 C82 C83 0.2(8) . . . . ?
C1 C2 C3 C4 0.4(10) . . . . ?
C1 C2 C3 C60 178.4(6) . . . . ?
C1 C7 C8 C9 -176.4(8) . . . . ?
C2 C1 C6 C5 1.3(11) . . . . ?
C2 C1 C7 O1 1.6(11) . . . . ?
C2 C1 C7 C8 177.0(8) . . . . ?
C2 C3 C4 C5 -0.7(10) . . . . ?
C2 C3 C60 O4 -179.7(6) . . . . ?
C2 C3 C60 C59 -1.9(13) . . . . ?
C3 C4 C5 C6 1.3(10) . . . . ?
C3 C4 C5 C61 176.1(6) . . . . ?
C4 C3 C60 O4 -1.9(9) . . . . ?
C4 C3 C60 C59 176.0(9) . . . . ?
C4 C5 C6 C1 -1.6(10) . . . . ?
C4 C5 C61 O5 1.3(10) . . . . ?
C4 C5 C61 C62 -176.2(7) . . . . ?
C5 C61 C62 C63 176.6(7) . . . . ?
C6 C1 C2 C3 -0.7(10) . . . . ?
C6 C1 C7 O1 -175.2(7) . . . . ?
C6 C1 C7 C8 0.2(14) . . . . ?
C6 C5 C61 O5 175.9(6) . . . . ?
C6 C5 C61 C62 -1.6(12) . . . . ?
C7 O1 C10 C9 0.4(8) . . . . ?
C7 O1 C10 C11 177.9(7) . . . . ?
C7 C1 C2 C3 -177.6(7) . . . . ?
C7 C1 C6 C5 178.3(6) . . . . ?
C7 C8 C9 C10 1.0(10) . . . . ?
C8 C9 C10 O1 -0.9(9) . . . . ?
C8 C9 C10 C11 -177.6(9) . . . . ?
C9 C10 C11 C12 -131.4(10) . . . . ?
C9 C10 C11 C13 -9.4(13) . . . . ?
C9 C10 C11 C14 107.6(11) . . . . ?
C10 O1 C7 C1 176.6(6) . . . . ?
C10 O1 C7 C8 0.2(9) . . . . ?
C10 C11 C14 C15 146.0(9) . . . . ?
C10 C11 C14 C19 -38.9(12) . . . . ?
C11 C14 C15 C16 173.1(9) . . . . ?
C11 C14 C19 C18 -173.0(8) . . . . ?
C12 C11 C14 C15 24.2(13) . . . . ?
C12 C11 C14 C19 -160.7(9) . . . . ?
C13 C11 C14 C15 -94.4(10) . . . . ?
C13 C11 C14 C19 80.7(11) . . . . ?
C14 C15 C16 C17 2.2(14) . . . . ?
C15 C14 C19 C18 2.2(13) . . . . ?
C15 C16 C17 C18 -2.4(12) . . . . ?
C15 C16 C17 C23 -180.0(9) . . . . ?
C16 C17 C18 C19 2.4(11) . . . . ?
C16 C17 C18 C20 -179.4(7) . . . . ?
C16 C17 C23 C22 175.8(9) . . . . ?
C17 C18 C19 C14 -2.4(12) . . . . ?
C17 C18 C20 C21 2.5(12) . . . . ?
C18 C17 C23 C22 -1.8(13) . . . . ?
C18 C20 C21 C22 0.1(12) . . . . ?
C18 C20 C21 C24 175.9(8) . . . . ?
C19 C14 C15 C16 -2.0(14) . . . . ?
C19 C18 C20 C21 -179.4(8) . . . . ?
C20 C18 C19 C14 179.5(8) . . . . ?
C20 C21 C22 C23 -3.5(13) . . . . ?
C20 C21 C24 C25 -78.1(12) . . . . ?
C20 C21 C24 C26 160.9(9) . . . . ?
C20 C21 C24 C27 37.4(12) . . . . ?
C21 C22 C23 C17 4.4(15) . . . . ?
C21 C24 C27 O2 66.0(9) . . . . ?
C21 C24 C27 C28 -111.7(11) . . . . ?
C22 C21 C24 C25 97.6(11) . . . . ?
C22 C21 C24 C26 -23.4(13) . . . . ?
C22 C21 C24 C27 -146.9(9) . . . . ?
C23 C17 C18 C19 -179.8(7) . . . . ?
C23 C17 C18 C20 -1.7(11) . . . . ?
C24 C21 C22 C23 -179.5(9) . . . . ?
C24 C27 C28 C29 177.3(9) . . . . ?
C25 C24 C27 O2 -177.5(7) . . . . ?
C25 C24 C27 C28 4.8(14) . . . . ?
C26 C24 C27 O2 -59.1(10) . . . . ?
C26 C24 C27 C28 123.2(12) . . . . ?
C27 O2 C30 C29 -0.4(8) . . . . ?
C27 O2 C30 C31 -177.9(6) . . . . ?
C27 C28 C29 C30 0.3(9) . . . . ?
C28 C29 C30 O2 0.0(9) . . . . ?
C28 C29 C30 C31 177.2(7) . . . . ?
C29 C30 C31 C32 178.2(7) . . . . ?
C29 C30 C31 C36 -4.0(11) . . . . ?
C30 O2 C27 C24 -177.8(6) . . . . ?
C30 O2 C27 C28 0.6(8) . . . . ?
C30 C31 C32 C33 176.5(6) . . . . ?
C30 C31 C36 C35 -175.8(6) . . . . ?
C31 C32 C33 C34 0.9(9) . . . . ?
C31 C32 C33 C37 -176.5(16) . . . . ?
C31 C32 C33 C37A 174(2) . . . . ?
C32 C31 C36 C35 2.0(9) . . . . ?
C32 C33 C34 C35 -1.0(9) . . . . ?
C32 C33 C37 O3 172.3(15) . . . . ?
C32 C33 C37 C38 -3(4) . . . . ?
C32 C33 C37A O3A 175(2) . . . . ?
C32 C33 C37A C38A -1(5) . . . . ?
C33 C34 C35 C36 1.6(9) . . . . ?
C33 C34 C35 C84 -178.2(6) . . . . ?
C33 C37 C38 C39 -170(3) . . . . ?
C33 C37A C38A C39A 155(5) . . . . ?
C34 C33 C37 O3 -5(3) . . . . ?
C34 C33 C37 C38 180(2) . . . . ?
C34 C33 C37A O3A -12(4) . . . . ?
C34 C33 C37A C38A 172(3) . . . . ?
C34 C35 C36 C31 -2.2(9) . . . . ?
C34 C35 C84 O6 7.6(9) . . . . ?
C34 C35 C84 C83 179.8(7) . . . . ?
C36 C31 C32 C33 -1.4(8) . . . . ?
C36 C35 C84 O6 -172.3(5) . . . . ?
C36 C35 C84 C83 -0.1(11) . . . . ?
C44 C45 C46 C47 0.4(19) . . . . ?
C45 C44 C49 C48 2.0(13) . . . . ?
C45 C44 C41 C40 -163.5(11) . . . . ?
C45 C44 C41 C42 78.8(15) . . . . ?
C45 C44 C41 C43 -43.5(14) . . . . ?
C45 C44 C41A C40A -159.6(13) . . . . ?
C45 C44 C41A C42A 81.6(19) . . . . ?
C45 C44 C41A C43A -38.3(19) . . . . ?
C45 C46 C47 C48 2.5(18) . . . . ?
C45 C46 C47 C53 177.3(12) . . . . ?
C46 C47 C48 C49 -2.9(13) . . . . ?
C46 C47 C48 C50 179.5(9) . . . . ?
C46 C47 C53 C52 179.1(10) . . . . ?
C47 C48 C49 C44 0.7(13) . . . . ?
C47 C48 C50 C51 -0.5(14) . . . . ?
C48 C47 C53 C52 -6.0(15) . . . . ?
C48 C50 C51 C52 -1.6(13) . . . . ?
C48 C50 C51 C54 -179.5(8) . . . . ?
C49 C44 C45 C46 -2.6(15) . . . . ?
C49 C44 C41 C40 13.5(19) . . . . ?
C49 C44 C41 C42 -104.2(14) . . . . ?
C49 C44 C41 C43 133.5(13) . . . . ?
C49 C44 C41A C40A 34.6(18) . . . . ?
C49 C44 C41A C42A -84.1(16) . . . . ?
C49 C44 C41A C43A 156.0(13) . . . . ?
C49 C48 C50 C51 -177.9(9) . . . . ?
C50 C48 C49 C44 178.2(8) . . . . ?
C50 C51 C52 C53 -0.2(14) . . . . ?
C50 C51 C54 C55 103.0(11) . . . . ?
C50 C51 C54 C56 -138.1(10) . . . . ?
C50 C51 C54 C57 -14.3(13) . . . . ?
C51 C52 C53 C47 4.2(16) . . . . ?
C51 C54 C57 O4 -83.0(9) . . . . ?
C51 C54 C57 C58 100.4(12) . . . . ?
C52 C51 C54 C55 -74.9(12) . . . . ?
C52 C51 C54 C56 44.0(11) . . . . ?
C52 C51 C54 C57 167.8(9) . . . . ?
C53 C47 C48 C49 -178.2(8) . . . . ?
C53 C47 C48 C50 4.2(13) . . . . ?
C54 C51 C52 C53 177.8(9) . . . . ?
C54 C57 C58 C59 178.3(9) . . . . ?
C55 C54 C57 O4 158.9(7) . . . . ?
C55 C54 C57 C58 -17.7(15) . . . . ?
C56 C54 C57 O4 41.4(9) . . . . ?
C56 C54 C57 C58 -135.2(12) . . . . ?
C57 O4 C60 C3 178.6(6) . . . . ?
C57 O4 C60 C59 0.2(8) . . . . ?
C57 C58 C59 C60 -1.4(10) . . . . ?
C58 C59 C60 O4 0.7(9) . . . . ?
C58 C59 C60 C3 -177.2(8) . . . . ?
C60 O4 C57 C54 -178.7(6) . . . . ?
C60 O4 C57 C58 -1.2(9) . . . . ?
C60 C3 C4 C5 -178.7(6) . . . . ?
C61 O5 C64 C63 -2.0(7) . . . . ?
C61 O5 C64 C65 178.9(5) . . . . ?
C61 C5 C6 C1 -176.3(7) . . . . ?
C61 C62 C63 C64 0.0(9) . . . . ?
C62 C63 C64 O5 1.2(8) . . . . ?
C62 C63 C64 C65 -179.9(7) . . . . ?
C63 C64 C65 C66 143.6(8) . . . . ?
C63 C64 C65 C67 25.0(11) . . . . ?
C63 C64 C65 C68 -95.0(9) . . . . ?
C64 O5 C61 C5 -176.0(6) . . . . ?
C64 O5 C61 C62 2.0(7) . . . . ?
C64 C65 C68 C69 179.8(8) . . . . ?
C64 C65 C68 C73 0.7(11) . . . . ?
C65 C68 C69 C70 -177.9(7) . . . . ?
C65 C68 C73 C72 180.0(7) . . . . ?
C66 C65 C68 C69 -60.2(10) . . . . ?
C66 C65 C68 C73 120.7(9) . . . . ?
C67 C65 C68 C69 62.4(9) . . . . ?
C67 C65 C68 C73 -116.6(9) . . . . ?
C68 C69 C70 C71 -2.5(13) . . . . ?
C69 C68 C73 C72 0.9(11) . . . . ?
C69 C70 C71 C72 1.6(12) . . . . ?
C69 C70 C71 C77 -178.7(8) . . . . ?
C70 C71 C72 C73 0.5(11) . . . . ?
C70 C71 C72 C74 178.2(7) . . . . ?
C70 C71 C77 C76 -179.0(8) . . . . ?
C71 C72 C73 C68 -1.7(11) . . . . ?
C71 C72 C74 C75 1.0(12) . . . . ?
C72 C71 C77 C76 0.7(13) . . . . ?
C72 C74 C75 C76 0.3(12) . . . . ?
C72 C74 C75 C78 -178.1(7) . . . . ?
C73 C68 C69 C70 1.2(12) . . . . ?
C73 C72 C74 C75 178.8(7) . . . . ?
C74 C72 C73 C68 -179.5(7) . . . . ?
C74 C75 C76 C77 -1.2(13) . . . . ?
C74 C75 C78 C79 -121.8(9) . . . . ?
C74 C75 C78 C80 116.9(9) . . . . ?
C74 C75 C78 C81 -0.7(12) . . . . ?
C75 C76 C77 C71 0.7(13) . . . . ?
C75 C78 C81 O6 -88.5(8) . . . . ?
C75 C78 C81 C82 90.4(10) . . . . ?
C76 C75 C78 C79 59.8(10) . . . . ?
C76 C75 C78 C80 -61.6(9) . . . . ?
C76 C75 C78 C81 -179.1(8) . . . . ?
C77 C71 C72 C73 -179.3(7) . . . . ?
C77 C71 C72 C74 -1.5(11) . . . . ?
C78 C75 C76 C77 177.4(7) . . . . ?
C78 C81 C82 C83 -178.8(7) . . . . ?
C79 C78 C81 O6 32.4(9) . . . . ?
C79 C78 C81 C82 -148.7(8) . . . . ?
C80 C78 C81 O6 152.4(6) . . . . ?
C80 C78 C81 C82 -28.7(10) . . . . ?
C81 O6 C84 C35 173.8(5) . . . . ?
C81 O6 C84 C83 -0.1(7) . . . . ?
C81 C82 C83 C84 -0.3(9) . . . . ?
C82 C83 C84 O6 0.2(8) . . . . ?
C82 C83 C84 C35 -172.4(7) . . . . ?
C84 O6 C81 C78 179.1(5) . . . . ?
C84 O6 C81 C82 -0.1(7) . . . . ?
C84 C35 C36 C31 177.7(6) . . . . ?
O3 C37 C38 C39 15(3) . . . . ?
O3 C40 C41 C44 83.4(18) . . . . ?
O3 C40 C41 C42 -161.2(14) . . . . ?
O3 C40 C41 C43 -39.3(19) . . . . ?
C37 C33 C34 C35 176.4(17) . . . . ?
C37 O3 C40 C39 -12(3) . . . . ?
C37 O3 C40 C41 -178.1(18) . . . . ?
C37 C38 C39 C40 -21(3) . . . . ?
C38 C39 C40 O3 20(3) . . . . ?
C38 C39 C40 C41 -176.3(18) . . . . ?
C39 C40 C41 C44 -79(3) . . . . ?
C39 C40 C41 C42 36(3) . . . . ?
C39 C40 C41 C43 158(3) . . . . ?
C40 O3 C37 C33 -180(2) . . . . ?
C40 O3 C37 C38 -3(3) . . . . ?
C41 C44 C45 C46 174.8(12) . . . . ?
C41 C44 C49 C48 -175.0(12) . . . . ?
O3A C37A C38A C39A -21(4) . . . . ?
O3A C40A C41A C44 65(3) . . . . ?
O3A C40A C41A C42A -173(2) . . . . ?
O3A C40A C41A C43A -64(3) . . . . ?
C37A C33 C34 C35 -174(2) . . . . ?
C37A O3A C40A C39A 12(3) . . . . ?
C37A O3A C40A C41A 174(3) . . . . ?
C37A C38A C39A C40A 28(3) . . . . ?
C38A C39A C40A O3A -25(3) . . . . ?
C38A C39A C40A C41A 177(2) . . . . ?
C39A C40A C41A C44 -139(3) . . . . ?
C39A C40A C41A C42A -17(4) . . . . ?
C39A C40A C41A C43A 93(4) . . . . ?
C40A O3A C37A C33 -170(3) . . . . ?
C40A O3A C37A C38A 7(4) . . . . ?
C41A C44 C45 C46 -168.5(14) . . . . ?
C41A C44 C49 C48 169.3(11) . . . . ?
C85 C86 C87 C88 0.7(12) . . . . ?
C85 C86 C87 C92 -179.5(8) . . . . ?
C86 C85 C90 C89 -0.6(11) . . . . ?
C86 C85 C90 C94 -179.0(7) . . . . ?
C86 C87 C88 C89 -0.3(11) . . . . ?
C87 C88 C89 C90 -0.4(9) . . . . ?
C87 C88 C89 C93 178.9(7) . . . . ?
C88 C89 C90 C85 0.9(10) . . . . ?
C88 C89 C90 C94 179.3(6) . . . . ?
C90 C85 C86 C87 -0.1(12) . . . . ?
C90 C85 C86 C91 176.7(9) . . . . ?
C91 C86 C87 C88 -176.2(9) . . . . ?
C91 C86 C87 C92 3.6(13) . . . . ?
C92 C87 C88 C89 179.8(6) . . . . ?
C93 C89 C90 C85 -178.4(7) . . . . ?
C93 C89 C90 C94 0.0(10) . . . . ?
C98 C99 C100 C95 0.0 . . . . ?
C98 C99 C100 C103 -179.3(7) . . . . ?
C99 C98 C97 C96 0.0 . . . . ?
C99 C98 C97 C102 -179.0(8) . . . . ?
C99 C100 C95 C96 0.0 . . . . ?
C100 C95 C96 C97 0.0 . . . . ?
C100 C95 C96 C101 179.8(8) . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C95 C96 C97 C102 179.0(8) . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C97 C98 C99 C104 178.6(8) . . . . ?
C101 C96 C97 C98 -179.8(10) . . . . ?
C101 C96 C97 C102 -0.8(12) . . . . ?
C103 C100 C95 C96 179.2(7) . . . . ?
C104 C99 C100 C95 -178.7(7) . . . . ?
C104 C99 C100 C103 2.0(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 314 electrons were 
found in a volume of 896Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[CHCl3] per Asymmetric Unit 
which account for 348 electrons 
per unit cell.
;
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 -0.505 0.000 0.500 880.2 313.4 '6 CHCl3'
2 0.000 0.500 0.000 16.3 0.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT026_251009_qyw251009    
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        36% Check 
RESPONSE: Due to weak diffractions.
;
_vrf_PLAT084_251009_qyw251009    
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: These alerts are generated because there is a large amount of disorder
 in the structure 
;
_vrf_PLAT340_251009_qyw251009    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01542 Ang.  
RESPONSE: The structure contains large voids, which have highly disordered 
solvent molecules inside. This causes the poor quality of the single crystal of 
the title compound. 
;
_vrf_THETM01_251009_qyw251009    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystals diffract very weakly on the high angle and only weak 
diffraction spots were observed beyond d value of 0.89.
;
####################################################################### 
# 
# 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_c_a
_database_code_depnum_ccdc_archive 'CCDC 2422476'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng'
;Zhejiang University
China
;
_audit_update_record             
;
2025-02-08 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;
_audit_creation_date             2022-08-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C84 H72 O6)'
_chemical_formula_sum            'C168 H144 O12'
_chemical_formula_weight         2354.82
_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 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   23.9792(9)
_cell_length_b                   23.1831(7)
_cell_length_c                   13.8712(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7711.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6768
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1118 before and 0.0729 after correction.
The Ratio of minimum to maximum transmission is 0.9082.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            122007
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.038
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_min         1.910
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5104
_reflns_number_total             7005
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+4.2522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1495
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C9(H9), C11(H11), C13(H13), C17(H17), C22(H22), C24(H24),
 C30(H30), C31(H31), C33(H33), C35(H35), C36(H36), C39(H39), C40(H40), C42(H42),
  C43(H43), C44(H44)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O1 O 0.73614(6) 0.40876(6) 0.95448(9) 0.0341(3) Uani 1 1 d . . . . .
O2 O 0.61456(6) 0.40717(6) 0.53813(9) 0.0365(3) Uani 1 1 d . . . . .
O3 O 0.47114(6) 0.40670(6) 0.92862(10) 0.0365(3) Uani 1 1 d . . . . .
C1 C 0.34993(9) 0.35524(8) 0.98277(14) 0.0342(5) Uani 1 1 d . . . . .
C2 C 0.62200(9) 0.41370(9) 0.35996(15) 0.0397(5) Uani 1 1 d . . . . .
C3 C 0.79397(13) 0.250000 1.22063(19) 0.0368(7) Uani 1 2 d S T P . .
C4 C 0.80973(9) 0.30349(8) 1.07108(14) 0.0361(5) Uani 1 1 d . . . . .
H4 H 0.816614 0.303598 1.004373 0.043 Uiso 1 1 calc R U . . .
C5 C 0.59273(12) 0.45737(11) 0.29349(17) 0.0575(7) Uani 1 1 d . . . . .
H5A H 0.556625 0.442319 0.274487 0.086 Uiso 1 1 calc R U . . .
H5B H 0.615375 0.463772 0.236542 0.086 Uiso 1 1 calc R U . . .
H5C H 0.587746 0.493546 0.327552 0.086 Uiso 1 1 calc R U . . .
C6 C 0.37685(9) 0.30365(8) 0.99430(14) 0.0354(5) Uani 1 1 d . . . . .
H6 H 0.414912 0.303724 1.010488 0.042 Uiso 1 1 calc R U . . .
C7 C 0.58749(9) 0.41109(9) 0.45083(14) 0.0398(5) Uani 1 1 d . . . . .
C8 C 0.66538(9) 0.40455(8) 0.83175(14) 0.0331(4) Uani 1 1 d . . . . .
C9 C 0.52956(11) 0.40472(12) 1.05214(16) 0.0547(6) Uani 1 1 d . . . . .
H9 H 0.562233 0.402770 1.089431 0.066 Uiso 1 1 calc R U . . .
C10 C 0.72419(9) 0.40469(8) 0.85759(14) 0.0343(5) Uani 1 1 d . . . . .
C11 C 0.53327(11) 0.41504(14) 0.46633(18) 0.0670(8) Uani 1 1 d . . . . .
H11 H 0.505560 0.418481 0.418737 0.080 Uiso 1 1 calc R U . . .
C12 C 0.80501(8) 0.35511(8) 1.11839(14) 0.0341(4) Uani 1 1 d . . . . .
C13 C 0.65664(10) 0.30362(10) 0.16489(16) 0.0448(5) Uani 1 1 d . . . . .
H13 H 0.669247 0.304381 0.100739 0.054 Uiso 1 1 calc R U . . .
C14 C 0.34909(12) 0.250000 0.98257(19) 0.0324(6) Uani 1 2 d S T P . .
C15 C 0.78639(10) 0.46339(9) 1.11574(16) 0.0470(6) Uani 1 1 d . . . . .
H15A H 0.747036 0.455007 1.123908 0.071 Uiso 1 1 calc R U . . .
H15B H 0.790680 0.497937 1.077004 0.071 Uiso 1 1 calc R U . . .
H15C H 0.803404 0.469380 1.178387 0.071 Uiso 1 1 calc R U . . .
C16 C 0.56805(9) 0.40474(8) 0.87895(14) 0.0348(5) Uani 1 1 d . . . . .
C17 C 0.77217(9) 0.40179(10) 0.80772(16) 0.0440(5) Uani 1 1 d . . . . .
H17 H 0.775800 0.398805 0.740425 0.053 Uiso 1 1 calc R U . . .
C18 C 0.79311(8) 0.40850(8) 0.96370(15) 0.0335(4) Uani 1 1 d . . . . .
C19 C 0.35470(11) 0.43999(10) 1.09344(19) 0.0560(7) Uani 1 1 d . . . . .
H19A H 0.314814 0.445741 1.086855 0.084 Uiso 1 1 calc R U . . .
H19B H 0.372636 0.476742 1.105937 0.084 Uiso 1 1 calc R U . . .
H19C H 0.361917 0.413872 1.146628 0.084 Uiso 1 1 calc R U . . .
C20 C 0.52664(9) 0.40463(9) 0.95548(15) 0.0364(5) Uani 1 1 d . . . . .
C21 C 0.87799(9) 0.42374(11) 1.06161(18) 0.0511(6) Uani 1 1 d . . . . .
H21A H 0.892475 0.425876 1.126798 0.077 Uiso 1 1 calc R U . . .
H21B H 0.885032 0.459905 1.028614 0.077 Uiso 1 1 calc R U . . .
H21C H 0.896289 0.392584 1.027296 0.077 Uiso 1 1 calc R U . . .
C22 C 0.61747(9) 0.30355(9) 0.35408(15) 0.0398(5) Uani 1 1 d . . . . .
H22 H 0.603790 0.303686 0.417584 0.048 Uiso 1 1 calc R U . . .
C23 C 0.37804(9) 0.41404(9) 0.99982(16) 0.0388(5) Uani 1 1 d . . . . .
C24 C 0.62467(8) 0.40322(8) 0.90272(15) 0.0350(5) Uani 1 1 d . . . . .
H24 H 0.635325 0.401268 0.967857 0.042 Uiso 1 1 calc R U . . .
C25 C 0.57488(9) 0.40875(9) 0.60914(15) 0.0401(5) Uani 1 1 d . . . . .
C26 C 0.59302(9) 0.40702(9) 0.70935(14) 0.0360(5) Uani 1 1 d . . . . .
C27 C 0.62667(13) 0.250000 0.3077(2) 0.0374(7) Uani 1 2 d S T P . .
C28 C 0.29170(12) 0.250000 0.9589(2) 0.0371(7) Uani 1 2 d S T P . .
C29 C 0.64663(13) 0.250000 0.2111(2) 0.0395(7) Uani 1 2 d S T P . .
C30 C 0.29236(9) 0.35396(9) 0.95936(15) 0.0413(5) Uani 1 1 d . . . . .
H30 H 0.273109 0.388989 0.951775 0.050 Uiso 1 1 calc R U . . .
C31 C 0.78911(10) 0.30341(10) 1.26723(15) 0.0444(5) Uani 1 1 d . . . . .
H31 H 0.782368 0.304262 1.333969 0.053 Uiso 1 1 calc R U . . .
C32 C 0.80456(12) 0.250000 1.1194(2) 0.0352(6) Uani 1 2 d S T P . .
C33 C 0.64807(10) 0.35385(10) 0.21310(15) 0.0434(5) Uani 1 1 d . . . . .
H33 H 0.655766 0.388901 0.181739 0.052 Uiso 1 1 calc R U . . .
C34 C 0.62780(9) 0.35517(9) 0.30959(15) 0.0382(5) Uani 1 1 d . . . . .
C35 C 0.81646(9) 0.40409(10) 0.87593(16) 0.0427(5) Uani 1 1 d . . . . .
H35 H 0.854825 0.402777 0.862175 0.051 Uiso 1 1 calc R U . . .
C36 C 0.64922(9) 0.40601(8) 0.73458(14) 0.0353(5) Uani 1 1 d . . . . .
H36 H 0.676584 0.406319 0.686057 0.042 Uiso 1 1 calc R U . . .
C37 C 0.36602(11) 0.45523(10) 0.91544(19) 0.0565(7) Uani 1 1 d . . . . .
H37A H 0.379098 0.438049 0.855822 0.085 Uiso 1 1 calc R U . . .
H37B H 0.385174 0.491519 0.926132 0.085 Uiso 1 1 calc R U . . .
H37C H 0.326190 0.462095 0.911138 0.085 Uiso 1 1 calc R U . . .
C38 C 0.43996(9) 0.40916(8) 1.01144(14) 0.0373(5) Uani 1 1 d . . . . .
C39 C 0.47437(10) 0.40830(11) 1.08742(16) 0.0533(6) Uani 1 1 d . . . . .
H39 H 0.463732 0.409805 1.152595 0.064 Uiso 1 1 calc R U . . .
C40 C 0.79388(9) 0.35399(9) 1.21841(15) 0.0404(5) Uani 1 1 d . . . . .
H40 H 0.789693 0.388972 1.251884 0.048 Uiso 1 1 calc R U . . .
C41 C 0.68129(10) 0.43498(11) 0.38325(17) 0.0530(6) Uani 1 1 d . . . . .
H41A H 0.702252 0.439286 0.323869 0.079 Uiso 1 1 calc R U . . .
H41B H 0.699790 0.407171 0.424573 0.079 Uiso 1 1 calc R U . . .
H41C H 0.679206 0.471891 0.415974 0.079 Uiso 1 1 calc R U . . .
C42 C 0.55276(9) 0.40692(9) 0.78195(15) 0.0395(5) Uani 1 1 d . . . . .
H42 H 0.514783 0.408348 0.765295 0.047 Uiso 1 1 calc R U . . .
C43 C 0.52410(11) 0.41318(14) 0.56784(18) 0.0650(8) Uani 1 1 d . . . . .
H43 H 0.489532 0.414738 0.599697 0.078 Uiso 1 1 calc R U . . .
C44 C 0.26427(9) 0.30362(10) 0.94760(16) 0.0432(5) Uani 1 1 d . . . . .
H44 H 0.226164 0.304382 0.931784 0.052 Uiso 1 1 calc R U . . .
C45 C 0.81496(9) 0.41244(8) 1.06495(15) 0.0360(5) 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
O1 C10 1.377(2) . ?
O1 C18 1.372(2) . ?
O2 C7 1.377(2) . ?
O2 C25 1.370(2) . ?
O3 C20 1.383(2) . ?
O3 C38 1.372(2) . ?
C1 C6 1.368(3) . ?
C1 C23 1.539(3) . ?
C1 C30 1.419(3) . ?
C2 C5 1.539(3) . ?
C2 C7 1.509(3) . ?
C2 C34 1.533(3) . ?
C2 C41 1.539(3) . ?
C3 C31 1.402(3) 7_565 ?
C3 C31 1.402(3) . ?
C3 C32 1.427(4) . ?
C4 H4 0.9400 . ?
C4 C12 1.370(3) . ?
C4 C32 1.415(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6 0.9400 . ?
C6 C14 1.420(2) . ?
C7 C11 1.321(3) . ?
C8 C10 1.455(3) . ?
C8 C24 1.387(3) . ?
C8 C36 1.403(3) . ?
C9 H9 0.9400 . ?
C9 C20 1.343(3) . ?
C9 C39 1.413(3) . ?
C10 C17 1.344(3) . ?
C11 H11 0.9400 . ?
C11 C43 1.426(3) . ?
C12 C40 1.413(3) . ?
C12 C45 1.541(3) . ?
C13 H13 0.9400 . ?
C13 C29 1.419(3) . ?
C13 C33 1.359(3) . ?
C14 C28 1.415(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 C45 1.536(3) . ?
C16 C20 1.454(3) . ?
C16 C24 1.397(3) . ?
C16 C42 1.396(3) . ?
C17 H17 0.9400 . ?
C17 C35 1.423(3) . ?
C18 C35 1.344(3) . ?
C18 C45 1.502(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 C23 1.537(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 C45 1.535(3) . ?
C22 H22 0.9400 . ?
C22 C27 1.415(2) . ?
C22 C34 1.369(3) . ?
C23 C37 1.538(3) . ?
C23 C38 1.498(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.457(3) . ?
C25 C43 1.350(3) . ?
C26 C36 1.393(3) . ?
C26 C42 1.395(3) . ?
C27 C29 1.423(4) . ?
C28 C44 1.415(3) . ?
C28 C44 1.415(3) 7_565 ?
C30 H30 0.9400 . ?
C30 C44 1.357(3) . ?
C31 H31 0.9400 . ?
C31 C40 1.359(3) . ?
C33 H33 0.9400 . ?
C33 C34 1.424(3) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 C39 1.339(3) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42 0.9400 . ?
C43 H43 0.9400 . ?
C44 H44 0.9400 . ?

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
C18 O1 C10 107.32(15) . . ?
C25 O2 C7 107.66(16) . . ?
C38 O3 C20 107.48(16) . . ?
C6 C1 C23 123.35(19) . . ?
C6 C1 C30 117.87(19) . . ?
C30 C1 C23 118.67(18) . . ?
C5 C2 C41 109.6(2) . . ?
C7 C2 C5 106.07(18) . . ?
C7 C2 C34 113.27(17) . . ?
C7 C2 C41 110.12(17) . . ?
C34 C2 C5 110.54(17) . . ?
C34 C2 C41 107.20(18) . . ?
C31 C3 C31 124.1(3) . 7_565 ?
C31 C3 C32 117.94(13) . . ?
C31 C3 C32 117.94(13) 7_565 . ?
C12 C4 H4 118.9 . . ?
C12 C4 C32 122.13(19) . . ?
C32 C4 H4 118.9 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6 119.0 . . ?
C1 C6 C14 122.1(2) . . ?
C14 C6 H6 119.0 . . ?
O2 C7 C2 118.61(18) . . ?
C11 C7 O2 108.99(19) . . ?
C11 C7 C2 132.3(2) . . ?
C24 C8 C10 120.49(18) . . ?
C24 C8 C36 119.23(19) . . ?
C36 C8 C10 120.28(19) . . ?
C20 C9 H9 126.4 . . ?
C20 C9 C39 107.3(2) . . ?
C39 C9 H9 126.4 . . ?
O1 C10 C8 116.24(18) . . ?
C17 C10 O1 109.12(18) . . ?
C17 C10 C8 134.65(19) . . ?
C7 C11 H11 126.0 . . ?
C7 C11 C43 108.1(2) . . ?
C43 C11 H11 126.0 . . ?
C4 C12 C40 118.03(19) . . ?
C4 C12 C45 120.70(18) . . ?
C40 C12 C45 121.17(18) . . ?
C29 C13 H13 119.9 . . ?
C33 C13 H13 119.9 . . ?
C33 C13 C29 120.2(2) . . ?
C6 C14 C6 122.3(3) . 7_565 ?
C28 C14 C6 118.85(13) . . ?
C28 C14 C6 118.84(13) . 7_565 ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C45 C15 H15A 109.5 . . ?
C45 C15 H15B 109.5 . . ?
C45 C15 H15C 109.5 . . ?
C24 C16 C20 119.43(18) . . ?
C42 C16 C20 121.64(19) . . ?
C42 C16 C24 118.93(19) . . ?
C10 C17 H17 126.4 . . ?
C10 C17 C35 107.14(19) . . ?
C35 C17 H17 126.4 . . ?
O1 C18 C45 115.73(17) . . ?
C35 C18 O1 109.31(18) . . ?
C35 C18 C45 134.95(19) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C19 H19A 109.5 . . ?
C23 C19 H19B 109.5 . . ?
C23 C19 H19C 109.5 . . ?
O3 C20 C16 117.43(17) . . ?
C9 C20 O3 108.61(19) . . ?
C9 C20 C16 133.9(2) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C45 C21 H21A 109.5 . . ?
C45 C21 H21B 109.5 . . ?
C45 C21 H21C 109.5 . . ?
C27 C22 H22 118.9 . . ?
C34 C22 H22 118.9 . . ?
C34 C22 C27 122.3(2) . . ?
C19 C23 C1 108.49(17) . . ?
C19 C23 C37 109.38(19) . . ?
C37 C23 C1 110.54(19) . . ?
C38 C23 C1 112.57(17) . . ?
C38 C23 C19 107.44(19) . . ?
C38 C23 C37 108.34(17) . . ?
C8 C24 C16 121.05(19) . . ?
C8 C24 H24 119.5 . . ?
C16 C24 H24 119.5 . . ?
O2 C25 C26 118.55(18) . . ?
C43 C25 O2 108.87(19) . . ?
C43 C25 C26 132.6(2) . . ?
C36 C26 C25 121.95(19) . . ?
C36 C26 C42 119.23(19) . . ?
C42 C26 C25 118.82(19) . . ?
C22 C27 C22 122.6(3) . 7_565 ?
C22 C27 C29 118.69(13) 7_565 . ?
C22 C27 C29 118.69(13) . . ?
C14 C28 C44 118.54(14) . 7_565 ?
C14 C28 C44 118.54(14) . . ?
C44 C28 C44 122.9(3) . 7_565 ?
C13 C29 C13 122.3(3) 7_565 . ?
C13 C29 C27 118.83(14) 7_565 . ?
C13 C29 C27 118.83(14) . . ?
C1 C30 H30 119.1 . . ?
C44 C30 C1 121.9(2) . . ?
C44 C30 H30 119.1 . . ?
C3 C31 H31 119.2 . . ?
C40 C31 C3 121.7(2) . . ?
C40 C31 H31 119.2 . . ?
C4 C32 C3 118.78(13) . . ?
C4 C32 C3 118.78(13) 7_565 . ?
C4 C32 C4 122.4(3) 7_565 . ?
C13 C33 H33 118.9 . . ?
C13 C33 C34 122.2(2) . . ?
C34 C33 H33 118.9 . . ?
C22 C34 C2 123.50(19) . . ?
C22 C34 C33 117.82(19) . . ?
C33 C34 C2 118.58(18) . . ?
C17 C35 H35 126.4 . . ?
C18 C35 C17 107.11(19) . . ?
C18 C35 H35 126.4 . . ?
C8 C36 H36 119.7 . . ?
C26 C36 C8 120.61(19) . . ?
C26 C36 H36 119.7 . . ?
C23 C37 H37A 109.5 . . ?
C23 C37 H37B 109.5 . . ?
C23 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 C23 116.96(18) . . ?
C39 C38 O3 108.83(19) . . ?
C39 C38 C23 134.2(2) . . ?
C9 C39 H39 126.1 . . ?
C38 C39 C9 107.8(2) . . ?
C38 C39 H39 126.1 . . ?
C12 C40 H40 119.3 . . ?
C31 C40 C12 121.41(19) . . ?
C31 C40 H40 119.3 . . ?
C2 C41 H41A 109.5 . . ?
C2 C41 H41B 109.5 . . ?
C2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C16 C42 H42 119.5 . . ?
C26 C42 C16 120.9(2) . . ?
C26 C42 H42 119.5 . . ?
C11 C43 H43 126.8 . . ?
C25 C43 C11 106.4(2) . . ?
C25 C43 H43 126.8 . . ?
C28 C44 H44 119.6 . . ?
C30 C44 C28 120.8(2) . . ?
C30 C44 H44 119.6 . . ?
C15 C45 C12 111.93(18) . . ?
C18 C45 C12 110.10(16) . . ?
C18 C45 C15 108.67(17) . . ?
C18 C45 C21 109.01(18) . . ?
C21 C45 C12 108.31(17) . . ?
C21 C45 C15 108.77(18) . . ?

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 C10 C17 C35 0.0(2) . . . . ?
O1 C18 C35 C17 0.4(2) . . . . ?
O1 C18 C45 C12 72.5(2) . . . . ?
O1 C18 C45 C15 -50.4(2) . . . . ?
O1 C18 C45 C21 -168.84(17) . . . . ?
O2 C7 C11 C43 -0.5(3) . . . . ?
O2 C25 C26 C36 2.5(3) . . . . ?
O2 C25 C26 C42 -178.15(18) . . . . ?
O2 C25 C43 C11 -0.7(3) . . . . ?
O3 C38 C39 C9 -0.4(3) . . . . ?
C1 C6 C14 C6 179.90(16) . . . 7_565 ?
C1 C6 C14 C28 -0.5(4) . . . . ?
C1 C23 C38 O3 83.0(2) . . . . ?
C1 C23 C38 C39 -99.6(3) . . . . ?
C1 C30 C44 C28 0.3(4) . . . . ?
C2 C7 C11 C43 -176.4(2) . . . . ?
C3 C31 C40 C12 -1.2(4) . . . . ?
C4 C12 C40 C31 1.4(3) . . . . ?
C4 C12 C45 C15 157.62(19) . . . . ?
C4 C12 C45 C18 36.6(3) . . . . ?
C4 C12 C45 C21 -82.5(2) . . . . ?
C5 C2 C7 O2 -140.7(2) . . . . ?
C5 C2 C7 C11 34.9(4) . . . . ?
C5 C2 C34 C22 -136.8(2) . . . . ?
C5 C2 C34 C33 47.0(3) . . . . ?
C6 C1 C23 C19 -107.7(2) . . . . ?
C6 C1 C23 C37 132.4(2) . . . . ?
C6 C1 C23 C38 11.1(3) . . . . ?
C6 C1 C30 C44 -0.6(3) . . . . ?
C6 C14 C28 C44 179.8(2) 7_565 . . . ?
C6 C14 C28 C44 -179.8(2) . . . 7_565 ?
C6 C14 C28 C44 -0.1(4) 7_565 . . 7_565 ?
C6 C14 C28 C44 0.1(4) . . . . ?
C7 O2 C25 C26 -178.17(18) . . . . ?
C7 O2 C25 C43 0.4(3) . . . . ?
C7 C2 C34 C22 -17.9(3) . . . . ?
C7 C2 C34 C33 165.84(19) . . . . ?
C7 C11 C43 C25 0.7(4) . . . . ?
C8 C10 C17 C35 179.9(2) . . . . ?
C10 O1 C18 C35 -0.3(2) . . . . ?
C10 O1 C18 C45 -179.80(15) . . . . ?
C10 C8 C24 C16 178.15(18) . . . . ?
C10 C8 C36 C26 -178.75(18) . . . . ?
C10 C17 C35 C18 -0.2(2) . . . . ?
C12 C4 C32 C3 0.1(4) . . . . ?
C12 C4 C32 C4 -179.60(18) . . . 7_565 ?
C13 C33 C34 C2 177.1(2) . . . . ?
C13 C33 C34 C22 0.7(3) . . . . ?
C14 C28 C44 C30 -0.1(4) . . . . ?
C18 O1 C10 C8 -179.69(16) . . . . ?
C18 O1 C10 C17 0.2(2) . . . . ?
C19 C23 C38 O3 -157.66(17) . . . . ?
C19 C23 C38 C39 19.8(3) . . . . ?
C20 O3 C38 C23 177.69(16) . . . . ?
C20 O3 C38 C39 -0.4(2) . . . . ?
C20 C9 C39 C38 1.1(3) . . . . ?
C20 C16 C24 C8 -178.57(18) . . . . ?
C20 C16 C42 C26 179.97(18) . . . . ?
C22 C27 C29 C13 0.1(4) . . . . ?
C22 C27 C29 C13 -179.1(2) 7_565 . . . ?
C22 C27 C29 C13 179.1(2) . . . 7_565 ?
C22 C27 C29 C13 -0.1(4) 7_565 . . 7_565 ?
C23 C1 C6 C14 176.9(2) . . . . ?
C23 C1 C30 C44 -177.0(2) . . . . ?
C23 C38 C39 C9 -178.1(2) . . . . ?
C24 C8 C10 O1 -5.7(3) . . . . ?
C24 C8 C10 C17 174.4(2) . . . . ?
C24 C8 C36 C26 1.0(3) . . . . ?
C24 C16 C20 O3 179.42(17) . . . . ?
C24 C16 C20 C9 1.9(4) . . . . ?
C24 C16 C42 C26 0.6(3) . . . . ?
C25 O2 C7 C2 176.62(18) . . . . ?
C25 O2 C7 C11 0.1(3) . . . . ?
C25 C26 C36 C8 179.79(19) . . . . ?
C25 C26 C42 C16 179.38(19) . . . . ?
C26 C25 C43 C11 177.6(3) . . . . ?
C27 C22 C34 C2 -175.8(2) . . . . ?
C27 C22 C34 C33 0.5(3) . . . . ?
C29 C13 C33 C34 -1.5(4) . . . . ?
C30 C1 C6 C14 0.7(3) . . . . ?
C30 C1 C23 C19 68.5(2) . . . . ?
C30 C1 C23 C37 -51.4(3) . . . . ?
C30 C1 C23 C38 -172.74(18) . . . . ?
C31 C3 C31 C40 -179.62(19) 7_565 . . . ?
C31 C3 C32 C4 179.9(2) . . . 7_565 ?
C31 C3 C32 C4 -0.1(4) 7_565 . . 7_565 ?
C31 C3 C32 C4 0.1(4) . . . . ?
C31 C3 C32 C4 -179.9(2) 7_565 . . . ?
C32 C3 C31 C40 0.4(4) . . . . ?
C32 C4 C12 C40 -0.9(3) . . . . ?
C32 C4 C12 C45 175.7(2) . . . . ?
C33 C13 C29 C13 -177.95(19) . . . 7_565 ?
C33 C13 C29 C27 1.0(4) . . . . ?
C34 C2 C7 O2 97.9(2) . . . . ?
C34 C2 C7 C11 -86.6(3) . . . . ?
C34 C22 C27 C22 178.31(18) . . . 7_565 ?
C34 C22 C27 C29 -0.9(4) . . . . ?
C35 C18 C45 C12 -106.8(3) . . . . ?
C35 C18 C45 C15 130.3(3) . . . . ?
C35 C18 C45 C21 11.9(3) . . . . ?
C36 C8 C10 O1 174.00(17) . . . . ?
C36 C8 C10 C17 -5.8(3) . . . . ?
C36 C8 C24 C16 -1.6(3) . . . . ?
C36 C26 C42 C16 -1.2(3) . . . . ?
C37 C23 C38 O3 -39.6(2) . . . . ?
C37 C23 C38 C39 137.9(3) . . . . ?
C38 O3 C20 C9 1.1(2) . . . . ?
C38 O3 C20 C16 -176.98(16) . . . . ?
C39 C9 C20 O3 -1.4(3) . . . . ?
C39 C9 C20 C16 176.3(2) . . . . ?
C40 C12 C45 C15 -25.9(3) . . . . ?
C40 C12 C45 C18 -146.93(19) . . . . ?
C40 C12 C45 C21 94.0(2) . . . . ?
C41 C2 C7 O2 -22.1(3) . . . . ?
C41 C2 C7 C11 153.4(3) . . . . ?
C41 C2 C34 C22 103.8(2) . . . . ?
C41 C2 C34 C33 -72.5(2) . . . . ?
C42 C16 C20 O3 0.1(3) . . . . ?
C42 C16 C20 C9 -177.4(2) . . . . ?
C42 C16 C24 C8 0.8(3) . . . . ?
C42 C26 C36 C8 0.4(3) . . . . ?
C43 C25 C26 C36 -175.7(3) . . . . ?
C43 C25 C26 C42 3.7(4) . . . . ?
C44 C28 C44 C30 179.86(18) 7_565 . . . ?
C45 C12 C40 C31 -175.1(2) . . . . ?
C45 C18 C35 C17 179.7(2) . . . . ?

_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 -0.033 0.025 0.208 7.3 0.0 ?
2 0.033 -0.025 0.792 7.3 0.0 ?
3 0.316 0.250 -0.754 971.4 287.8 ?
4 -0.033 0.475 0.208 7.3 0.0 ?
5 0.033 0.525 0.792 7.3 0.0 ?
6 0.375 0.750 -0.326 971.4 287.8 ?
7 0.467 0.025 0.292 7.3 0.0 ?
8 0.467 0.475 0.292 7.3 0.0 ?
9 0.533 0.525 0.708 7.3 0.0 ?
10 0.533 0.975 0.708 7.3 0.0 ?

_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_250207qyw_alde
_database_code_depnum_ccdc_archive 'CCDC 2422477'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng'
;Zhejiang University
China
;
_audit_update_record             
;
2025-02-08 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;
_audit_creation_date             2025-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C84 H72 O6, 2(C9 H6 O3)'
_chemical_formula_sum            'C104 H86 Cl6 O12'
_chemical_formula_weight         1740.42
_chemical_absolute_configuration ?
_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'
Cl Cl 0.3281 0.5435 '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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   36.710(2)
_cell_length_b                   13.5712(9)
_cell_length_c                   42.156(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.644(3)
_cell_angle_gamma                90
_cell_volume                     19239(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.867
_cell_measurement_theta_min      3.056
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1350 before and 0.0963 after correction.
The Ratio of minimum to maximum transmission is 0.7013.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7264
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            108224
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.179
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2491146
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.892
_reflns_Friedel_fraction_max     0.877
_reflns_number_gt                27623
_reflns_number_total             34483
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(5)
_refine_ls_extinction_coef       0.00018(2)
_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   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2199
_refine_ls_number_reflns         34483
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.1282
_refine_ls_restrained_S_all      1.287
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+180.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2948
_refine_ls_wR_factor_ref         0.3041
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48(5)
 0.52(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C78-C27
 1.53 with sigma of 0.01
 C177-C176
 1.5 with sigma of 0.01
 C118-C132
 1.53 with sigma of 0.01
 C191-C192
 1.5 with sigma of 0.01
4. Rigid bond restraints
 C206, C208, C206, C207
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C27, C78
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
Uanis(C121) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C127) \\sim Ueq,
Uanis(C129) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C116) \\sim Ueq,
Uanis(C133) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(O209) \\sim Ueq, Uanis(C157) \\sim Ueq,
Uanis(C192) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C177) \\sim Ueq, Uanis(C102)
\\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C95) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C192)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C188) \\sim Ueq, Uanis(C187) \\sim Ueq, Uanis(C190) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C174) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C179) \\sim Ueq,
Uanis(C178) \\sim Ueq, Uanis(C176) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C111) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C35) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C161) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C78) \\sim Ueq, Uanis(C206) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
6.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C11(H11), C13(H13), C18(H18), C19(H19), C21(H21), C25(H25),
 C26(H26), C29(H29), C31(H31), C36(H36), C37(H37), C39(H39), C41(H41), C45(H45),
  C46(H46), C49(H49), C51(H51), C56(H56), C57(H57), C59(H59), C60(H60),
 C63(H63), C64(H64), C66(H66), C67(H67), C70(H70), C73(H73), C74(H74), C76(H76),
  C77(H77), C82(H82), C83(H83), C85(H85), C86(H86), C90(H90), C91(H91),
 C94(H94), C98(H98), C99(H99), C102(H102), C104(H104), C109(H109), C110(H110),
 C112(H112), C116(H116), C117(H117), C120(H120), C122(H122), C127(H127),
 C128(H128), C130(H130), C131(H131), C134(H134), C138(H138), C139(H139),
 C142(H142), C144(H144), C149(H149), C150(H150), C152(H152), C153(H153),
 C156(H156), C157(H157), C159(H159), C160(H160), C163(H163), C166(H166),
 C167(H167), C169(H169), C170(H170), C173(H173), C175(H175), C178(H178),
 C181(H181), C177(H177), C180(H180), C182(H182), C184(H184), C186(H186),
 C187(H187), C189(H189), C190(H190), C191(H191), C193(H193), C195(H195),
 C196(H196), C198(H198), C199(H199), C200(H200), C207(H207), C205(H205),
 C202(H202), C204(H204), C208(H208)
6.c Fitted hexagon refined as free rotating group:
 C174(C175,C176,C178,C179,C181), C201(C207,C206,C205,C203,C202)
6.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C), C125(H12A,H12B,H12C), C126(H12D,H12E,H12F), C132(H13A,
 H13B,H13C), C133(H13D,H13E,H13F), C154(H15A,H15B,H15C), C155(H15D,H15E,H15F),
 C161(H16A,H16B,H16C), C162(H16D,H16E,H16F), C164(H16G,H16H,H16I), C165(H16J,
 H16K,H16L), C171(H17A,H17B,H17C), C172(H17D,H17E,H17F)
;
_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
Cl1 Cl 0.4199(4) 0.6979(8) -0.1481(3) 0.184(5) Uani 1 1 d . . . . .
Cl2 Cl 0.4120(3) 0.4886(8) -0.1613(2) 0.158(4) Uani 1 1 d . . . . .
Cl3 Cl 0.3973(4) 0.5846(9) -0.1064(3) 0.184(5) Uani 1 1 d . . . . .
C1 C 0.3966(5) 0.5817(15) -0.1477(5) 0.065(5) Uani 1 1 d . . . . .
H1 H 0.368059 0.589781 -0.163807 0.078 Uiso 1 1 calc R U . . .
Cl4 Cl 0.30074(14) 0.4633(4) 0.00033(14) 0.0716(12) Uani 1 1 d . . . . .
Cl5 Cl 0.30011(14) 0.6727(4) 0.00554(13) 0.0701(12) Uani 1 1 d . . . . .
Cl6 Cl 0.23645(14) 0.5760(4) -0.04898(12) 0.0726(13) Uani 1 1 d . . . . .
C2 C 0.2856(5) 0.5739(11) -0.0230(4) 0.055(4) Uani 1 1 d . . . . .
H2 H 0.300355 0.579493 -0.038303 0.065 Uiso 1 1 calc R U . . .
Cl7 Cl 0.19635(13) 1.0724(4) -0.13406(12) 0.0726(13) Uani 1 1 d . . . . .
Cl8 Cl 0.13273(14) 1.1745(3) -0.18839(13) 0.0676(12) Uani 1 1 d . . . . .
Cl9 Cl 0.13138(16) 0.9639(4) -0.18339(14) 0.0755(13) Uani 1 1 d . . . . .
C3 C 0.1432(5) 1.0727(12) -0.1611(4) 0.052(4) Uani 1 1 d . . . . .
H3 H 0.128134 1.078199 -0.146038 0.062 Uiso 1 1 calc R U . . .
Cl10 Cl 0.5320(2) 0.5738(5) -0.07872(19) 0.109(2) Uani 1 1 d . . . . .
Cl11 Cl 0.5167(3) 0.4754(7) -0.0271(3) 0.157(4) Uani 1 1 d . . . . .
Cl12 Cl 0.5116(3) 0.6795(7) -0.0272(3) 0.161(4) Uani 1 1 d . . . . .
C4 C 0.5405(11) 0.604(3) -0.0372(9) 0.188(19) Uani 1 1 d . . . . .
H4 H 0.569402 0.612841 -0.022148 0.226 Uiso 1 1 calc R U . . .
O1 O 0.3522(3) 0.8247(7) -0.0424(2) 0.039(2) Uani 1 1 d . . . . .
O2 O 0.3624(4) 0.3071(7) -0.0431(3) 0.059(3) Uani 1 1 d . . . . .
O3 O 0.5468(3) 0.3183(7) 0.0615(3) 0.051(3) Uani 1 1 d . . . . .
O4 O 0.5400(3) 0.8340(7) 0.0541(2) 0.044(2) Uani 1 1 d . . . . .
O5 O 0.3535(3) 0.8231(7) 0.0753(2) 0.042(2) Uani 1 1 d . . . . .
O6 O 0.3526(3) 0.3098(7) 0.0671(3) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.3939(3) 0.8299(9) -0.0304(3) 0.032(3) Uani 1 1 d . . . . .
C6 C 0.4050(8) 0.8238(17) -0.0552(5) 0.092(7) Uani 1 1 d . . . . .
H6 H 0.431062 0.810181 -0.053635 0.110 Uiso 1 1 calc R U . . .
C7 C 0.3700(6) 0.8417(17) -0.0863(5) 0.074(6) Uani 1 1 d . . . . .
H7 H 0.368486 0.855839 -0.108905 0.089 Uiso 1 1 calc R U . . .
C8 C 0.3433(5) 0.8346(11) -0.0770(4) 0.054(4) Uani 1 1 d . . . . .
C9 C 0.2940(5) 0.8421(13) -0.0980(4) 0.056(4) Uani 1 1 d . . . . .
C10 C 0.2766(4) 0.7438(11) -0.1095(3) 0.042(3) Uani 1 1 d . . . . .
C11 C 0.2985(5) 0.6538(11) -0.1011(4) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.326395 0.654887 -0.087954 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2785(4) 0.5625(11) -0.1124(4) 0.042(3) Uani 1 1 d . U . . .
C13 C 0.3003(4) 0.4774(11) -0.1024(3) 0.038(3) Uani 1 1 d . . . . .
H13 H 0.328244 0.480121 -0.089478 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2815(5) 0.3894(13) -0.1113(4) 0.057(4) Uani 1 1 d . . . . .
C15 C 0.3032(4) 0.2838(14) -0.1007(4) 0.056(4) Uani 1 1 d . . . . .
C16 C 0.3502(5) 0.3022(11) -0.0787(4) 0.050(4) Uani 1 1 d . . . . .
C17 C 0.4004(6) 0.3201(11) -0.0294(4) 0.055(4) Uani 1 1 d . . . . .
C18 C 0.4168(6) 0.3289(14) -0.0529(5) 0.066(5) Uani 1 1 d . . . . .
H18 H 0.443762 0.338001 -0.049464 0.079 Uiso 1 1 calc R U . . .
C19 C 0.3814(8) 0.3206(19) -0.0847(7) 0.096(7) Uani 1 1 d . U . . .
H19 H 0.381194 0.327673 -0.107176 0.115 Uiso 1 1 calc R U . . .
C20 C 0.4200(4) 0.3193(9) 0.0070(4) 0.041(3) Uani 1 1 d . U . . .
C21 C 0.4590(4) 0.3256(9) 0.0247(3) 0.037(3) Uani 1 1 d . . . . .
H21 H 0.474074 0.332949 0.011086 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4823(5) 0.3228(9) 0.0623(4) 0.043(3) Uani 1 1 d . . . . .
C23 C 0.5235(5) 0.3318(9) 0.0795(5) 0.051(4) Uani 1 1 d . . . . .
C24 C 0.5834(6) 0.3142(13) 0.0805(5) 0.066(5) Uani 1 1 d . . . . .
C25 C 0.5880(5) 0.3263(13) 0.1143(5) 0.060(4) Uani 1 1 d . . . . .
H25 H 0.612419 0.329758 0.134119 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5511(5) 0.3322(10) 0.1138(4) 0.050(4) Uani 1 1 d . . . . .
H26 H 0.544871 0.336010 0.133548 0.059 Uiso 1 1 calc R U . . .
C27 C 0.6129(5) 0.3021(13) 0.0636(5) 0.067(4) Uani 1 1 d D U . . .
C28 C 0.6187(4) 0.3971(11) 0.0498(4) 0.043(3) Uani 1 1 d . . . . .
C29 C 0.6094(4) 0.4850(13) 0.0586(3) 0.050(4) Uani 1 1 d . . . . .
H29 H 0.596726 0.485379 0.074290 0.060 Uiso 1 1 calc R U . . .
C30 C 0.6169(4) 0.5810(10) 0.0466(4) 0.044(3) Uani 1 1 d . . . . .
C31 C 0.6069(4) 0.6627(12) 0.0557(4) 0.049(4) Uani 1 1 d . . . . .
H31 H 0.592803 0.663167 0.070306 0.059 Uiso 1 1 calc R U . . .
C32 C 0.6177(4) 0.7606(9) 0.0433(4) 0.042(3) Uani 1 1 d . . . . .
C33 C 0.6080(5) 0.8588(10) 0.0562(4) 0.051(4) Uani 1 1 d . . . . .
C34 C 0.5791(4) 0.8501(8) 0.0735(3) 0.036(3) Uani 1 1 d . . . . .
C35 C 0.5181(4) 0.8378(8) 0.0740(3) 0.033(3) Uani 1 1 d . U . . .
C36 C 0.5474(4) 0.8540(11) 0.1084(4) 0.046(3) Uani 1 1 d . . . . .
H36 H 0.542094 0.858477 0.128626 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5825(4) 0.8616(11) 0.1077(4) 0.048(4) Uani 1 1 d . . . . .
H37 H 0.606592 0.873138 0.127283 0.057 Uiso 1 1 calc R U . . .
C38 C 0.4785(4) 0.8272(8) 0.0588(3) 0.039(3) Uani 1 1 d . . . . .
C39 C 0.4552(4) 0.8268(8) 0.0227(3) 0.035(3) Uani 1 1 d . . . . .
H39 H 0.469085 0.830544 0.008034 0.042 Uiso 1 1 calc R U . . .
C40 C 0.4144(4) 0.8214(8) 0.0068(3) 0.034(3) Uani 1 1 d . . . . .
C41 C 0.3946(5) 0.8180(9) 0.0286(3) 0.041(3) Uani 1 1 d . . . . .
H41 H 0.366427 0.814752 0.018814 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4152(5) 0.8193(9) 0.0649(4) 0.047(4) Uani 1 1 d . . . . .
C43 C 0.3976(4) 0.8186(9) 0.0888(4) 0.037(3) Uani 1 1 d . . . . .
C44 C 0.3411(4) 0.8321(9) 0.1011(4) 0.040(3) Uani 1 1 d . . . . .
C45 C 0.3762(4) 0.8288(10) 0.1334(3) 0.041(3) Uani 1 1 d . . . . .
H45 H 0.377410 0.836225 0.156191 0.049 Uiso 1 1 calc R U . . .
C46 C 0.4078(4) 0.8124(10) 0.1236(4) 0.044(3) Uani 1 1 d . . . . .
H46 H 0.434044 0.798212 0.139774 0.053 Uiso 1 1 calc R U . . .
C47 C 0.2949(4) 0.8442(9) 0.0900(4) 0.044(4) Uani 1 1 d . . . . .
C48 C 0.2752(5) 0.7440(11) 0.0762(4) 0.051(4) Uani 1 1 d . . . . .
C49 C 0.2937(5) 0.6601(10) 0.0869(4) 0.048(4) Uani 1 1 d . . . . .
H49 H 0.320516 0.659432 0.103251 0.058 Uiso 1 1 calc R U . . .
C50 C 0.2733(4) 0.5691(9) 0.0738(3) 0.037(3) Uani 1 1 d . . . . .
C51 C 0.2908(4) 0.4744(10) 0.0825(4) 0.044(3) Uani 1 1 d . . . . .
H51 H 0.317123 0.470859 0.099773 0.052 Uiso 1 1 calc R U . . .
C52 C 0.2728(4) 0.3875(10) 0.0680(4) 0.041(3) Uani 1 1 d . . . . .
C53 C 0.2889(4) 0.2891(11) 0.0772(4) 0.048(3) Uani 1 1 d . . . . .
C54 C 0.3328(4) 0.2926(9) 0.0901(3) 0.034(3) Uani 1 1 d . U . . .
C55 C 0.3942(4) 0.3104(9) 0.0849(3) 0.032(3) Uani 1 1 d . . . . .
C56 C 0.4006(4) 0.3050(9) 0.1183(3) 0.034(3) Uani 1 1 d . . . . .
H56 H 0.426408 0.310286 0.136369 0.041 Uiso 1 1 calc R U . . .
C57 C 0.3657(4) 0.2907(9) 0.1250(4) 0.040(3) Uani 1 1 d . . . . .
H57 H 0.363946 0.282076 0.146707 0.047 Uiso 1 1 calc R U . . .
C58 C 0.4168(4) 0.3202(9) 0.0631(3) 0.033(3) Uani 1 1 d . . . . .
C59 C 0.3958(5) 0.3188(10) 0.0267(3) 0.042(3) Uani 1 1 d . . . . .
H59 H 0.367550 0.317571 0.016021 0.050 Uiso 1 1 calc R U . . .
C60 C 0.4585(4) 0.3268(8) 0.0825(4) 0.038(3) Uani 1 1 d . . . . .
H60 H 0.469962 0.333437 0.107002 0.046 Uiso 1 1 calc R U . . .
C61 C 0.2754(5) 0.2119(13) 0.0482(5) 0.066(5) Uani 1 1 d . . . . .
H61A H 0.249672 0.184516 0.045811 0.099 Uiso 1 1 calc R U . . .
H61B H 0.295116 0.158933 0.053995 0.099 Uiso 1 1 calc R U . . .
H61C H 0.272652 0.242891 0.026415 0.099 Uiso 1 1 calc R U . . .
C62 C 0.2786(8) 0.2420(14) 0.1056(5) 0.088(7) Uani 1 1 d . . . . .
H62A H 0.289386 0.282557 0.126549 0.132 Uiso 1 1 calc R U . . .
H62B H 0.290143 0.175821 0.110687 0.132 Uiso 1 1 calc R U . . .
H62C H 0.249625 0.237572 0.097650 0.132 Uiso 1 1 calc R U . . .
C63 C 0.2313(5) 0.3929(16) 0.0438(4) 0.063(5) Uani 1 1 d . . . . .
H63 H 0.216773 0.334419 0.034305 0.076 Uiso 1 1 calc R U . . .
C64 C 0.2133(4) 0.4846(12) 0.0347(4) 0.048(4) Uani 1 1 d . . . . .
H64 H 0.186075 0.488637 0.019168 0.058 Uiso 1 1 calc R U . . .
C65 C 0.2352(4) 0.5731(11) 0.0484(4) 0.044(3) Uani 1 1 d . . . . .
C66 C 0.2156(4) 0.6655(12) 0.0391(4) 0.049(4) Uani 1 1 d . . . . .
H66 H 0.188110 0.669186 0.024480 0.059 Uiso 1 1 calc R U . . .
C67 C 0.2370(4) 0.7472(12) 0.0517(3) 0.043(3) Uani 1 1 d . . . . .
H67 H 0.225259 0.809479 0.043304 0.052 Uiso 1 1 calc R U . . .
C68 C 0.2910(4) 0.8689(11) 0.1265(4) 0.046(3) Uani 1 1 d . . . . .
H68A H 0.306656 0.821373 0.144201 0.068 Uiso 1 1 calc R U . . .
H68B H 0.262989 0.864640 0.123148 0.068 Uiso 1 1 calc R U . . .
H68C H 0.300866 0.935659 0.134046 0.068 Uiso 1 1 calc R U . . .
C69 C 0.2854(5) 0.9338(13) 0.0659(7) 0.092(8) Uani 1 1 d . . . . .
H69A H 0.306354 0.983422 0.075828 0.139 Uiso 1 1 calc R U . . .
H69B H 0.259810 0.961884 0.063377 0.139 Uiso 1 1 calc R U . . .
H69C H 0.284106 0.913434 0.043188 0.139 Uiso 1 1 calc R U . . .
C70 C 0.4571(4) 0.8226(9) 0.0798(3) 0.035(3) Uani 1 1 d . . . . .
H70 H 0.470883 0.821661 0.104281 0.042 Uiso 1 1 calc R U . . .
C71 C 0.6493(5) 0.8964(14) 0.0822(6) 0.082(7) Uani 1 1 d . . . . .
H71A H 0.656884 0.860842 0.104165 0.122 Uiso 1 1 calc R U . . .
H71B H 0.647667 0.967064 0.086191 0.122 Uiso 1 1 calc R U . . .
H71C H 0.669187 0.884800 0.072609 0.122 Uiso 1 1 calc R U . . .
C72 C 0.5830(5) 0.9214(11) 0.0206(5) 0.056(5) Uani 1 1 d . . . . .
H72A H 0.599778 0.931883 0.007760 0.084 Uiso 1 1 calc R U . . .
H72B H 0.575122 0.985329 0.026685 0.084 Uiso 1 1 calc R U . . .
H72C H 0.559167 0.884420 0.006152 0.084 Uiso 1 1 calc R U . . .
C73 C 0.6368(5) 0.7548(13) 0.0233(4) 0.060(4) Uani 1 1 d . . . . .
H73 H 0.643665 0.814746 0.015509 0.072 Uiso 1 1 calc R U . . .
C74 C 0.6482(5) 0.6654(11) 0.0123(4) 0.053(4) Uani 1 1 d . . . . .
H74 H 0.661935 0.665975 -0.002565 0.063 Uiso 1 1 calc R U . . .
C75 C 0.6382(4) 0.5732(10) 0.0244(4) 0.040(3) Uani 1 1 d . . . . .
C76 C 0.6496(4) 0.4765(11) 0.0161(4) 0.046(3) Uani 1 1 d . . . . .
H76 H 0.663019 0.472316 0.001036 0.055 Uiso 1 1 calc R U . . .
C77 C 0.6426(4) 0.4043(12) 0.0277(4) 0.044(3) Uani 1 1 d . . . . .
H77 H 0.652852 0.344528 0.022826 0.053 Uiso 1 1 calc R U . . .
C78 C 0.6508(6) 0.2672(18) 0.0917(6) 0.103(7) Uani 1 1 d D U . . .
H78A H 0.658499 0.312514 0.111397 0.155 Uiso 1 1 calc R U . . .
H78B H 0.671779 0.265314 0.082899 0.155 Uiso 1 1 calc R U . . .
H78C H 0.646878 0.201077 0.099080 0.155 Uiso 1 1 calc R U . . .
C79 C 0.5979(6) 0.2195(11) 0.0351(6) 0.070(5) Uani 1 1 d . . . . .
H79A H 0.619704 0.173862 0.038091 0.105 Uiso 1 1 calc R U . . .
H79B H 0.588655 0.249833 0.012098 0.105 Uiso 1 1 calc R U . . .
H79C H 0.575894 0.183354 0.037297 0.105 Uiso 1 1 calc R U . . .
C80 C 0.2854(8) 0.2310(18) -0.0780(7) 0.110(9) Uani 1 1 d . . . . .
H80A H 0.295123 0.262265 -0.055093 0.165 Uiso 1 1 calc R U . . .
H80B H 0.293447 0.161558 -0.075383 0.165 Uiso 1 1 calc R U . . .
H80C H 0.256347 0.235392 -0.088871 0.165 Uiso 1 1 calc R U . . .
C81 C 0.2998(6) 0.2251(17) -0.1297(5) 0.085(6) Uani 1 1 d . . . . .
H81A H 0.272084 0.225225 -0.146643 0.128 Uiso 1 1 calc R U . . .
H81B H 0.308001 0.157449 -0.122094 0.128 Uiso 1 1 calc R U . . .
H81C H 0.316871 0.252256 -0.140433 0.128 Uiso 1 1 calc R U . . .
C82 C 0.2426(4) 0.3830(11) -0.1331(3) 0.042(3) Uani 1 1 d . U . . .
H82 H 0.230654 0.319983 -0.139571 0.051 Uiso 1 1 calc R U . . .
C83 C 0.2199(5) 0.4672(15) -0.1462(5) 0.067(5) Uani 1 1 d . . . . .
H83 H 0.193721 0.461873 -0.163538 0.081 Uiso 1 1 calc R U . . .
C84 C 0.2369(3) 0.5655(10) -0.1328(3) 0.033(3) Uani 1 1 d . U . . .
C85 C 0.2158(5) 0.6466(15) -0.1414(5) 0.061(5) Uani 1 1 d . . . . .
H85 H 0.187908 0.642742 -0.154300 0.074 Uiso 1 1 calc R U . . .
C86 C 0.2344(4) 0.7406(12) -0.1316(3) 0.047(4) Uani 1 1 d . . . . .
H86 H 0.219520 0.799577 -0.139302 0.056 Uiso 1 1 calc R U . . .
C87 C 0.2758(5) 0.8943(12) -0.0749(4) 0.057(4) Uani 1 1 d . . . . .
H87A H 0.282868 0.857668 -0.053170 0.086 Uiso 1 1 calc R U . . .
H87B H 0.246769 0.896646 -0.087095 0.086 Uiso 1 1 calc R U . . .
H87C H 0.286240 0.961581 -0.069736 0.086 Uiso 1 1 calc R U . . .
C88 C 0.2854(5) 0.9142(13) -0.1299(5) 0.060(4) Uani 1 1 d . . . . .
H88A H 0.285826 0.982534 -0.122223 0.090 Uiso 1 1 calc R U . . .
H88B H 0.259207 0.899323 -0.148032 0.090 Uiso 1 1 calc R U . . .
H88C H 0.305846 0.905242 -0.139042 0.090 Uiso 1 1 calc R U . . .
O7 O 0.3906(2) 0.1654(6) 0.2628(2) 0.0334(19) Uani 1 1 d . . . . .
O8 O 0.5783(2) 0.1707(6) 0.2423(2) 0.0303(18) Uani 1 1 d . . . . .
O9 O 0.5816(3) 0.6903(6) 0.2483(2) 0.0327(19) Uani 1 1 d . . . . .
O10 O 0.3881(3) 0.6830(6) 0.2580(3) 0.041(2) Uani 1 1 d . . . . .
O11 O 0.5722(2) 0.6966(7) 0.3599(2) 0.036(2) Uani 1 1 d . . . . .
O12 O 0.5773(3) 0.1661(7) 0.3582(2) 0.037(2) Uani 1 1 d . . . . .
C89 C 0.3505(4) 0.1475(11) 0.2414(4) 0.044(3) Uani 1 1 d . U . . .
C90 C 0.3454(4) 0.1380(11) 0.2094(4) 0.046(3) Uani 1 1 d . . . . .
H90 H 0.320880 0.127459 0.190135 0.055 Uiso 1 1 calc R U . . .
C91 C 0.3869(4) 0.1469(9) 0.2084(4) 0.038(3) Uani 1 1 d . . . . .
H91 H 0.393958 0.140918 0.189112 0.046 Uiso 1 1 calc R U . . .
C92 C 0.4095(3) 0.1646(9) 0.2402(3) 0.031(3) Uani 1 1 d . U . . .
C93 C 0.4547(3) 0.1757(8) 0.2574(3) 0.026(2) Uani 1 1 d . . . . .
C94 C 0.4772(4) 0.1780(8) 0.2370(3) 0.029(2) Uani 1 1 d . U . . .
H94 H 0.463091 0.176963 0.212604 0.035 Uiso 1 1 calc R U . . .
C95 C 0.5175(4) 0.1815(7) 0.2496(3) 0.025(2) Uani 1 1 d . U . . .
C96 C 0.5402(3) 0.1777(7) 0.2274(3) 0.025(2) Uani 1 1 d . . . . .
C97 C 0.5896(5) 0.1667(10) 0.2140(4) 0.041(3) Uani 1 1 d . . . . .
C98 C 0.5589(4) 0.1718(10) 0.1852(4) 0.044(3) Uani 1 1 d . . . . .
H98 H 0.559555 0.175212 0.162931 0.053 Uiso 1 1 calc R U . . .
C99 C 0.5243(4) 0.1717(8) 0.1916(3) 0.031(3) Uani 1 1 d . . . . .
H99 H 0.497225 0.168312 0.175737 0.037 Uiso 1 1 calc R U . . .
C100 C 0.6315(5) 0.1563(11) 0.2223(4) 0.048(3) Uani 1 1 d . . . . .
C101 C 0.6560(4) 0.2503(10) 0.2395(4) 0.038(3) Uani 1 1 d . . . . .
C102 C 0.6397(3) 0.3452(9) 0.2287(3) 0.032(3) Uani 1 1 d . U . . .
H102 H 0.613606 0.348917 0.211075 0.038 Uiso 1 1 calc R U . . .
C103 C 0.6593(4) 0.4345(10) 0.2421(4) 0.037(3) Uani 1 1 d . . . . .
C104 C 0.6407(4) 0.5273(10) 0.2328(3) 0.038(3) Uani 1 1 d . . . . .
H104 H 0.614026 0.531339 0.216094 0.046 Uiso 1 1 calc R U . . .
C105 C 0.6603(4) 0.6093(11) 0.2473(3) 0.038(3) Uani 1 1 d . . . . .
C106 C 0.6379(4) 0.7154(10) 0.2365(4) 0.038(3) Uani 1 1 d . . . . .
C107 C 0.5940(4) 0.7035(10) 0.2230(4) 0.040(3) Uani 1 1 d . . . . .
C108 C 0.5419(4) 0.6796(8) 0.2307(3) 0.033(3) Uani 1 1 d . . . . .
C109 C 0.5272(5) 0.6870(11) 0.1937(4) 0.056(4) Uani 1 1 d . . . . .
H109 H 0.501090 0.683341 0.175990 0.067 Uiso 1 1 calc R U . . .
C110 C 0.5661(5) 0.7022(10) 0.1926(4) 0.052(4) Uani 1 1 d . . . . .
H110 H 0.570141 0.710244 0.171871 0.063 Uiso 1 1 calc R U . . .
C111 C 0.5167(4) 0.6756(8) 0.2504(3) 0.032(3) Uani 1 1 d . U . . .
C112 C 0.4765(4) 0.6747(9) 0.2371(4) 0.038(3) Uani 1 1 d . U . . .
H112 H 0.462990 0.677862 0.212651 0.046 Uiso 1 1 calc R U . . .
C113 C 0.4534(4) 0.6696(8) 0.2561(3) 0.030(2) Uani 1 1 d . U . . .
C114 C 0.4090(3) 0.6758(8) 0.2362(4) 0.030(3) Uani 1 1 d . . . . .
C115 C 0.3457(4) 0.6843(9) 0.2338(5) 0.046(4) Uani 1 1 d . . . . .
C116 C 0.3438(5) 0.6771(12) 0.2026(4) 0.051(4) Uani 1 1 d . U . . .
H116 H 0.320173 0.679290 0.182057 0.061 Uiso 1 1 calc R U . . .
C117 C 0.3859(4) 0.6644(10) 0.2041(4) 0.042(3) Uani 1 1 d . . . . .
H117 H 0.393317 0.650931 0.185409 0.050 Uiso 1 1 calc R U . . .
C118 C 0.3177(4) 0.6976(10) 0.2495(4) 0.051(4) Uani 1 1 d D . . . .
C119 C 0.3089(4) 0.5989(9) 0.2657(4) 0.041(3) Uani 1 1 d . . . . .
C120 C 0.3224(4) 0.5114(8) 0.2582(4) 0.040(3) Uani 1 1 d . . . . .
H120 H 0.338596 0.510472 0.245416 0.048 Uiso 1 1 calc R U . . .
C121 C 0.3118(3) 0.4232(9) 0.2697(3) 0.029(3) Uani 1 1 d . U . . .
C122 C 0.3233(4) 0.3259(8) 0.2604(3) 0.032(3) Uani 1 1 d . . . . .
H122 H 0.337794 0.324433 0.246147 0.038 Uiso 1 1 calc R U . . .
C123 C 0.3146(4) 0.2440(10) 0.2708(3) 0.039(3) Uani 1 1 d . . . . .
C124 C 0.3235(4) 0.1425(10) 0.2605(4) 0.036(3) Uani 1 1 d . U . . .
C125 C 0.3399(5) 0.0749(14) 0.2901(5) 0.067(5) Uani 1 1 d . . . . .
H12A H 0.355654 0.112291 0.311016 0.100 Uiso 1 1 calc R U . . .
H12B H 0.357004 0.026187 0.285572 0.100 Uiso 1 1 calc R U . . .
H12C H 0.318175 0.040974 0.293437 0.100 Uiso 1 1 calc R U . . .
C126 C 0.2882(5) 0.0911(12) 0.2355(5) 0.058(4) Uani 1 1 d . . . . .
H12D H 0.274357 0.057264 0.247925 0.088 Uiso 1 1 calc R U . . .
H12E H 0.296672 0.042693 0.222518 0.088 Uiso 1 1 calc R U . . .
H12F H 0.270321 0.139070 0.219364 0.088 Uiso 1 1 calc R U . . .
C127 C 0.2931(3) 0.2466(9) 0.2941(3) 0.031(3) Uani 1 1 d . U . . .
H127 H 0.286646 0.187186 0.302676 0.038 Uiso 1 1 calc R U . . .
C128 C 0.2830(4) 0.3328(10) 0.3028(4) 0.037(3) Uani 1 1 d . U . . .
H128 H 0.269560 0.333250 0.317913 0.044 Uiso 1 1 calc R U . . .
C129 C 0.2907(4) 0.4222(10) 0.2912(4) 0.040(3) Uani 1 1 d . U . . .
C130 C 0.2791(5) 0.5103(9) 0.3004(4) 0.048(4) Uani 1 1 d . . . . .
H130 H 0.264147 0.511597 0.314214 0.058 Uiso 1 1 calc R U . . .
C131 C 0.2908(5) 0.6056(11) 0.2879(5) 0.053(4) Uani 1 1 d . . . . .
H131 H 0.285582 0.667876 0.295487 0.064 Uiso 1 1 calc R U . . .
C132 C 0.3365(7) 0.7697(15) 0.2805(6) 0.094(7) Uani 1 1 d D U . . .
H13A H 0.359167 0.737800 0.298823 0.142 Uiso 1 1 calc R U . . .
H13B H 0.316576 0.787420 0.289570 0.142 Uiso 1 1 calc R U . . .
H13C H 0.345543 0.829395 0.272769 0.142 Uiso 1 1 calc R U . . .
C133 C 0.2753(5) 0.7297(14) 0.2213(5) 0.072(5) Uani 1 1 d . U . . .
H13D H 0.272009 0.801000 0.222685 0.108 Uiso 1 1 calc R U . . .
H13E H 0.254408 0.695275 0.225788 0.108 Uiso 1 1 calc R U . . .
H13F H 0.273534 0.712520 0.198152 0.108 Uiso 1 1 calc R U . . .
C134 C 0.4677(4) 0.6746(9) 0.2900(4) 0.040(3) Uani 1 1 d . . . . .
H134 H 0.451459 0.678279 0.302739 0.048 Uiso 1 1 calc R U . . .
C135 C 0.5115(4) 0.6740(8) 0.3064(3) 0.036(3) Uani 1 1 d . . . . .
C136 C 0.5294(4) 0.6754(9) 0.3457(3) 0.035(3) Uani 1 1 d . . . . .
C137 C 0.5842(4) 0.6976(13) 0.3952(4) 0.050(4) Uani 1 1 d . . . . .
C138 C 0.5523(4) 0.6915(9) 0.4046(3) 0.035(3) Uani 1 1 d . . . . .
H138 H 0.552218 0.698628 0.426979 0.042 Uiso 1 1 calc R U . . .
C139 C 0.5204(5) 0.6723(13) 0.3735(4) 0.056(4) Uani 1 1 d . . . . .
H139 H 0.494428 0.658275 0.372076 0.067 Uiso 1 1 calc R U . . .
C140 C 0.6264(5) 0.7119(11) 0.4155(4) 0.050(4) Uani 1 1 d . . . . .
C141 C 0.6500(4) 0.6218(11) 0.4283(3) 0.044(3) Uani 1 1 d . . . . .
C142 C 0.6302(4) 0.5304(10) 0.4164(3) 0.040(3) Uani 1 1 d . . . . .
H142 H 0.602924 0.530483 0.401075 0.048 Uiso 1 1 calc R U . . .
C143 C 0.6511(4) 0.4364(12) 0.4272(3) 0.046(4) Uani 1 1 d . . . . .
C144 C 0.6339(4) 0.3443(10) 0.4159(3) 0.035(3) Uani 1 1 d . . . . .
H144 H 0.606451 0.340455 0.401083 0.041 Uiso 1 1 calc R U . . .
C145 C 0.6556(4) 0.2596(13) 0.4256(4) 0.051(4) Uani 1 1 d . . . . .
C146 C 0.6357(5) 0.1538(12) 0.4137(4) 0.047(3) Uani 1 1 d . . . . .
C147 C 0.5954(4) 0.1610(9) 0.3949(3) 0.033(3) Uani 1 1 d . . . . .
C148 C 0.5363(5) 0.1802(9) 0.3449(3) 0.042(3) Uani 1 1 d . . . . .
C149 C 0.5262(4) 0.1695(11) 0.3729(4) 0.047(4) Uani 1 1 d . . . . .
H149 H 0.499714 0.164053 0.371429 0.056 Uiso 1 1 calc R U . . .
C150 C 0.5603(4) 0.1678(11) 0.4038(4) 0.045(4) Uani 1 1 d . . . . .
H150 H 0.560862 0.170635 0.426550 0.054 Uiso 1 1 calc R U . . .
C151 C 0.5160(4) 0.1795(10) 0.3066(3) 0.035(3) Uani 1 1 d . . . . .
C152 C 0.5373(3) 0.1799(8) 0.2859(3) 0.028(2) Uani 1 1 d . . . . .
H152 H 0.565506 0.179151 0.296360 0.034 Uiso 1 1 calc R U . . .
C153 C 0.4729(4) 0.1758(8) 0.2930(4) 0.034(3) Uani 1 1 d . . . . .
H153 H 0.458490 0.173735 0.307335 0.041 Uiso 1 1 calc R U . . .
C154 C 0.6446(6) 0.0930(13) 0.4459(4) 0.061(5) Uani 1 1 d . . . . .
H15A H 0.673467 0.084275 0.457896 0.091 Uiso 1 1 calc R U . . .
H15B H 0.631836 0.028475 0.439413 0.091 Uiso 1 1 calc R U . . .
H15C H 0.634467 0.126804 0.461181 0.091 Uiso 1 1 calc R U . . .
C155 C 0.6555(5) 0.1133(18) 0.3899(4) 0.078(6) Uani 1 1 d . . . . .
H15D H 0.655070 0.164250 0.373285 0.117 Uiso 1 1 calc R U . . .
H15E H 0.640823 0.055300 0.377353 0.117 Uiso 1 1 calc R U . . .
H15F H 0.683101 0.094733 0.404058 0.117 Uiso 1 1 calc R U . . .
C156 C 0.6966(5) 0.2679(16) 0.4472(4) 0.068(5) Uani 1 1 d . . . . .
H156 H 0.711883 0.209054 0.453345 0.081 Uiso 1 1 calc R U . . .
C157 C 0.7146(5) 0.3499(14) 0.4590(4) 0.056(4) Uani 1 1 d . U . . .
H157 H 0.742177 0.348862 0.473515 0.067 Uiso 1 1 calc R U . . .
C158 C 0.6932(4) 0.4480(12) 0.4504(3) 0.044(3) Uani 1 1 d . . . . .
C159 C 0.7119(4) 0.5324(15) 0.4593(4) 0.058(5) Uani 1 1 d . . . . .
H159 H 0.739903 0.532820 0.472009 0.070 Uiso 1 1 calc R U . . .
C160 C 0.6911(6) 0.6231(17) 0.4502(5) 0.073(5) Uani 1 1 d . . . . .
H160 H 0.704402 0.683644 0.458644 0.087 Uiso 1 1 calc R U . . .
C161 C 0.6450(5) 0.7716(13) 0.3948(5) 0.065(5) Uani 1 1 d . U . . .
H16A H 0.642169 0.735131 0.373884 0.098 Uiso 1 1 calc R U . . .
H16B H 0.673316 0.782297 0.409118 0.098 Uiso 1 1 calc R U . . .
H16C H 0.631521 0.835287 0.388313 0.098 Uiso 1 1 calc R U . . .
C162 C 0.6276(7) 0.7762(13) 0.4487(4) 0.079(6) Uani 1 1 d . . . . .
H16D H 0.642371 0.837450 0.450290 0.118 Uiso 1 1 calc R U . . .
H16E H 0.640786 0.737785 0.469988 0.118 Uiso 1 1 calc R U . . .
H16F H 0.600402 0.791866 0.445874 0.118 Uiso 1 1 calc R U . . .
C163 C 0.5335(4) 0.6763(8) 0.2874(4) 0.036(3) Uani 1 1 d . . . . .
H163 H 0.561645 0.678404 0.299149 0.043 Uiso 1 1 calc R U . . .
C164 C 0.6529(5) 0.7556(13) 0.2099(5) 0.061(5) Uani 1 1 d . . . . .
H16G H 0.675478 0.799770 0.221448 0.091 Uiso 1 1 calc R U . . .
H16H H 0.631437 0.792120 0.191896 0.091 Uiso 1 1 calc R U . . .
H16I H 0.661269 0.700729 0.199279 0.091 Uiso 1 1 calc R U . . .
C165 C 0.6516(5) 0.7840(10) 0.2699(4) 0.051(4) Uani 1 1 d . . . . .
H16J H 0.643970 0.753477 0.287383 0.077 Uiso 1 1 calc R U . . .
H16K H 0.638836 0.848566 0.263516 0.077 Uiso 1 1 calc R U . . .
H16L H 0.680586 0.792110 0.279356 0.077 Uiso 1 1 calc R U . . .
C166 C 0.6988(4) 0.6036(11) 0.2740(4) 0.042(3) Uani 1 1 d . . . . .
H166 H 0.711178 0.662600 0.285413 0.051 Uiso 1 1 calc R U . . .
C167 C 0.7184(6) 0.5201(14) 0.2839(5) 0.062(4) Uani 1 1 d . . . . .
H167 H 0.744651 0.519890 0.301366 0.075 Uiso 1 1 calc R U . . .
C168 C 0.6997(4) 0.4293(10) 0.2681(3) 0.037(3) Uani 1 1 d . U . . .
C169 C 0.7165(4) 0.3323(13) 0.2796(5) 0.054(4) Uani 1 1 d . . . . .
H169 H 0.742146 0.327904 0.297887 0.065 Uiso 1 1 calc R U . . .
C170 C 0.6968(5) 0.2467(12) 0.2654(5) 0.062(5) Uani 1 1 d . . . . .
H170 H 0.709861 0.185093 0.272352 0.074 Uiso 1 1 calc R U . . .
C171 C 0.6507(5) 0.0704(10) 0.2486(5) 0.051(4) Uani 1 1 d . . . . .
H17A H 0.655813 0.092885 0.272059 0.077 Uiso 1 1 calc R U . . .
H17B H 0.675738 0.050522 0.247355 0.077 Uiso 1 1 calc R U . . .
H17C H 0.632408 0.014141 0.242674 0.077 Uiso 1 1 calc R U . . .
C172 C 0.6404(8) 0.1406(16) 0.1933(8) 0.114(10) Uani 1 1 d . . . . .
H17D H 0.633749 0.072570 0.185220 0.170 Uiso 1 1 calc R U . . .
H17E H 0.668837 0.151945 0.199644 0.170 Uiso 1 1 calc R U . . .
H17F H 0.624888 0.186152 0.174767 0.170 Uiso 1 1 calc R U . . .
O13 O 0.4308(4) 0.0836(9) 0.1532(3) 0.060(3) Uani 1 1 d . . . . .
O14 O 0.5230(6) 0.0751(9) 0.0500(5) 0.108(7) Uani 1 1 d . . . . .
O15 O 0.3352(8) 0.0655(12) -0.0091(4) 0.113(7) Uani 1 1 d . . . . .
C173 C 0.4090(3) 0.0667(9) 0.1230(4) 0.037(3) Uani 1 1 d . . . . .
H173 H 0.382177 0.050565 0.118412 0.044 Uiso 1 1 calc R U . . .
C174 C 0.4200(3) 0.0687(7) 0.0932(2) 0.057(4) Uani 1 1 d G U . . .
C175 C 0.4597(3) 0.0739(7) 0.09817(18) 0.055(4) Uani 1 1 d G . . . .
H175 H 0.479908 0.075578 0.120974 0.065 Uiso 1 1 calc R U . . .
C176 C 0.4699(3) 0.0766(7) 0.0698(2) 0.044(3) Uani 1 1 d DG U . . .
C178 C 0.4404(4) 0.0741(7) 0.0364(2) 0.064(4) Uani 1 1 d G U . . .
H178 H 0.447355 0.075910 0.017036 0.077 Uiso 1 1 calc R U . . .
C179 C 0.4006(3) 0.0689(8) 0.0314(2) 0.069(5) Uani 1 1 d G U . . .
C181 C 0.3904(2) 0.0663(8) 0.0598(3) 0.059(4) Uani 1 1 d G U . . .
H181 H 0.363261 0.062733 0.056407 0.071 Uiso 1 1 calc R U . . .
C177 C 0.5136(4) 0.0793(12) 0.0760(5) 0.062(4) Uani 1 1 d D U . . .
H177 H 0.533614 0.084094 0.098782 0.074 Uiso 1 1 calc R U . . .
C180 C 0.3697(11) 0.063(2) -0.0038(8) 0.143(16) Uani 1 1 d . . . . .
H180 H 0.377209 0.057720 -0.022773 0.171 Uiso 1 1 calc R U . . .
O16 O 0.5301(4) 0.4407(8) 0.1821(4) 0.062(3) Uani 1 1 d . . . . .
O17 O 0.5481(5) 0.4216(9) 0.3371(3) 0.075(4) Uani 1 1 d . . . . .
O18 O 0.3720(4) 0.4073(9) 0.2127(3) 0.068(4) Uani 1 1 d . . . . .
C182 C 0.5361(5) 0.4306(10) 0.2099(5) 0.052(4) Uani 1 1 d . . . . .
H182 H 0.563187 0.420400 0.224773 0.062 Uiso 1 1 calc R U . . .
C183 C 0.5084(5) 0.4306(9) 0.2270(4) 0.049(4) Uani 1 1 d . . . . .
C184 C 0.5245(5) 0.4253(9) 0.2650(4) 0.046(3) Uani 1 1 d . . . . .
H184 H 0.552385 0.421317 0.278207 0.055 Uiso 1 1 calc R U . . .
C185 C 0.4991(4) 0.4262(8) 0.2804(4) 0.035(3) Uani 1 1 d . . . . .
C186 C 0.5139(5) 0.4240(9) 0.3178(5) 0.048(4) Uani 1 1 d . . . . .
H186 H 0.494809 0.424540 0.327764 0.058 Uiso 1 1 calc R U . . .
C187 C 0.4553(5) 0.4254(9) 0.2618(4) 0.041(3) Uani 1 1 d . U . . .
H187 H 0.437950 0.422720 0.273491 0.050 Uiso 1 1 calc R U . . .
C188 C 0.4408(6) 0.4289(10) 0.2243(5) 0.061(5) Uani 1 1 d . U . . .
C189 C 0.4020(8) 0.4289(11) 0.2053(6) 0.077(6) Uani 1 1 d . . . . .
H189 H 0.394932 0.448324 0.181899 0.093 Uiso 1 1 calc R U . . .
C190 C 0.4657(5) 0.4342(8) 0.2106(4) 0.042(3) Uani 1 1 d . U . . .
H190 H 0.454755 0.441476 0.186093 0.051 Uiso 1 1 calc R U . . .
O19 O 0.5598(3) 0.5845(10) 0.1013(4) 0.075(4) Uani 1 1 d . . . . .
O20 O 0.4091(5) 0.5711(7) 0.1386(4) 0.087(5) Uani 1 1 d . . . . .
O21 O 0.3825(4) 0.5708(10) -0.0213(4) 0.097(6) Uani 1 1 d . . . . .
C191 C 0.5349(4) 0.5752(11) 0.1133(4) 0.050(4) Uani 1 1 d D . . . .
H191 H 0.543689 0.568148 0.137633 0.060 Uiso 1 1 calc R U . . .
C192 C 0.4902(3) 0.5744(9) 0.0914(3) 0.036(3) Uani 1 1 d D U . . .
C193 C 0.4650(5) 0.5690(10) 0.1102(4) 0.049(4) Uani 1 1 d . . . . .
H193 H 0.474694 0.566624 0.134729 0.058 Uiso 1 1 calc R U . . .
C194 C 0.4248(5) 0.5676(10) 0.0883(4) 0.042(3) Uani 1 1 d . . . . .
C195 C 0.3960(8) 0.5659(11) 0.1058(6) 0.091(8) Uani 1 1 d . . . . .
H195 H 0.368228 0.560946 0.092288 0.109 Uiso 1 1 calc R U . . .
C196 C 0.4095(4) 0.5702(8) 0.0538(4) 0.036(3) Uani 1 1 d . . . . .
H196 H 0.381577 0.567653 0.040758 0.044 Uiso 1 1 calc R U . . .
C197 C 0.4380(6) 0.5773(9) 0.0360(4) 0.054(5) Uani 1 1 d . . . . .
C198 C 0.4181(9) 0.5799(13) -0.0043(5) 0.102(10) Uani 1 1 d . . . . .
H198 H 0.434740 0.589269 -0.016430 0.123 Uiso 1 1 calc R U . . .
C199 C 0.4746(4) 0.5773(10) 0.0552(4) 0.046(4) Uani 1 1 d . . . . .
H199 H 0.492767 0.579312 0.044327 0.055 Uiso 1 1 calc R U . . .
O22 O 0.4099(6) 0.9179(9) 0.2644(4) 0.101(6) Uani 1 1 d . . . . .
O23 O 0.5006(3) 0.9227(7) 0.1640(3) 0.045(2) Uani 1 1 d . . . . .
C200 C 0.4233(7) 0.9237(12) 0.2441(7) 0.080(6) Uani 1 1 d . . . . .
H200 H 0.404344 0.927961 0.220859 0.095 Uiso 1 1 calc R U . . .
C201 C 0.4642(3) 0.9255(7) 0.2480(3) 0.071(6) Uani 1 1 d G . . . .
C207 C 0.4947(4) 0.9279(7) 0.2809(3) 0.062(4) Uani 1 1 d G U . . .
H207 H 0.488673 0.927099 0.300763 0.075 Uiso 1 1 calc R U . . .
C206 C 0.5341(3) 0.9315(7) 0.28466(19) 0.060(4) Uani 1 1 d G U . . .
C205 C 0.5430(2) 0.9326(7) 0.2556(3) 0.055(4) Uani 1 1 d G . . . .
H205 H 0.569895 0.935098 0.258145 0.066 Uiso 1 1 calc R U . . .
C203 C 0.5125(3) 0.9302(6) 0.2227(2) 0.044(4) Uani 1 1 d G . . . .
C202 C 0.4731(3) 0.9266(6) 0.2189(2) 0.053(4) Uani 1 1 d G . . . .
H202 H 0.452259 0.924976 0.196398 0.063 Uiso 1 1 calc R U . . .
C204 C 0.5204(8) 0.9302(10) 0.1921(5) 0.079(7) Uani 1 1 d . . . . .
H204 H 0.547710 0.938063 0.196506 0.095 Uiso 1 1 calc R U . . .
C208 C 0.5663(8) 0.9282(12) 0.3214(4) 0.073(5) Uani 1 1 d . U . . .
H208 H 0.560146 0.918825 0.341066 0.087 Uiso 1 1 calc R U . . .
O209 O 0.6038(7) 0.9396(13) 0.3242(5) 0.127(7) Uani 1 1 d . 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
Cl1 C1 1.80(2) . ?
Cl2 C1 1.58(2) . ?
Cl3 C1 1.73(2) . ?
C1 H1 1.0000 . ?
Cl4 C2 1.758(17) . ?
Cl5 C2 1.736(15) . ?
Cl6 C2 1.693(17) . ?
C2 H2 1.0000 . ?
Cl7 C3 1.822(16) . ?
Cl8 C3 1.739(17) . ?
Cl9 C3 1.710(16) . ?
C3 H3 1.0000 . ?
Cl10 C4 1.70(4) . ?
Cl11 C4 2.08(4) . ?
Cl12 C4 1.65(5) . ?
C4 H4 1.0000 . ?
O1 C5 1.409(15) . ?
O1 C8 1.366(19) . ?
O2 C16 1.383(17) . ?
O2 C17 1.29(2) . ?
O3 C23 1.365(19) . ?
O3 C24 1.26(2) . ?
O4 C34 1.356(17) . ?
O4 C35 1.376(16) . ?
O5 C43 1.484(16) . ?
O5 C44 1.344(16) . ?
O6 C54 1.447(14) . ?
O6 C55 1.406(16) . ?
C5 C6 1.27(2) . ?
C5 C40 1.447(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.44(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.20(2) . ?
C8 C9 1.67(2) . ?
C9 C10 1.47(2) . ?
C9 C87 1.56(2) . ?
C9 C88 1.59(2) . ?
C10 C11 1.43(2) . ?
C10 C86 1.454(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.421(19) . ?
C12 C13 1.37(2) . ?
C12 C84 1.421(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.35(2) . ?
C14 C15 1.61(3) . ?
C14 C82 1.36(2) . ?
C15 C16 1.62(2) . ?
C15 C80 1.54(3) . ?
C15 C81 1.42(2) . ?
C16 C19 1.29(3) . ?
C17 C18 1.35(2) . ?
C17 C20 1.41(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.45(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.33(2) . ?
C20 C59 1.439(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.466(18) . ?
C22 C23 1.40(2) . ?
C22 C60 1.45(2) . ?
C23 C26 1.39(2) . ?
C24 C25 1.37(3) . ?
C24 C27 1.53(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.35(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.46(2) . ?
C27 C78 1.495(13) . ?
C27 C79 1.57(2) . ?
C28 C29 1.33(2) . ?
C28 C77 1.519(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.46(2) . ?
C30 C31 1.27(2) . ?
C30 C75 1.44(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.54(2) . ?
C32 C33 1.534(19) . ?
C32 C73 1.29(2) . ?
C33 C34 1.52(2) . ?
C33 C71 1.56(2) . ?
C33 C72 1.65(2) . ?
C34 C37 1.405(19) . ?
C35 C36 1.434(19) . ?
C35 C38 1.340(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.30(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.416(18) . ?
C38 C70 1.402(19) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(19) . ?
C40 C41 1.382(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.409(18) . ?
C42 C43 1.40(2) . ?
C42 C70 1.41(2) . ?
C43 C46 1.36(2) . ?
C44 C45 1.45(2) . ?
C44 C47 1.579(18) . ?
C45 H45 0.9500 . ?
C45 C46 1.39(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.54(2) . ?
C47 C68 1.64(2) . ?
C47 C69 1.53(2) . ?
C48 C49 1.31(2) . ?
C48 C67 1.37(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.433(19) . ?
C50 C51 1.418(19) . ?
C50 C65 1.38(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.370(18) . ?
C52 C53 1.45(2) . ?
C52 C63 1.46(2) . ?
C53 C54 1.482(19) . ?
C53 C61 1.53(2) . ?
C53 C62 1.53(2) . ?
C54 C57 1.48(2) . ?
C55 C56 1.335(18) . ?
C55 C58 1.469(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.432(18) . ?
C57 H57 0.9500 . ?
C58 C59 1.413(18) . ?
C58 C60 1.420(19) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.39(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.433(19) . ?
C65 C66 1.42(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.34(2) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C74 1.42(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.45(2) . ?
C75 C76 1.462(19) . ?
C76 H76 0.9500 . ?
C76 C77 1.17(2) . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 0.9500 . ?
C82 C83 1.39(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.48(2) . ?
C84 C85 1.31(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.43(2) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
O7 C89 1.407(16) . ?
O7 C92 1.385(14) . ?
O8 C96 1.287(14) . ?
O8 C97 1.412(15) . ?
O9 C107 1.331(17) . ?
O9 C108 1.353(16) . ?
O10 C114 1.416(14) . ?
O10 C115 1.479(19) . ?
O11 C136 1.470(14) . ?
O11 C137 1.370(17) . ?
O12 C147 1.420(14) . ?
O12 C148 1.396(18) . ?
C89 C90 1.29(2) . ?
C89 C124 1.510(17) . ?
C90 H90 0.9500 . ?
C90 C91 1.546(18) . ?
C91 H91 0.9500 . ?
C91 C92 1.286(19) . ?
C92 C93 1.529(15) . ?
C93 C94 1.411(16) . ?
C93 C153 1.375(18) . ?
C94 H94 0.9500 . ?
C94 C95 1.356(17) . ?
C95 C96 1.480(16) . ?
C95 C152 1.407(17) . ?
C96 C99 1.386(17) . ?
C97 C98 1.28(2) . ?
C97 C100 1.44(2) . ?
C98 H98 0.9500 . ?
C98 C99 1.402(18) . ?
C99 H99 0.9500 . ?
C100 C101 1.56(2) . ?
C100 C171 1.57(2) . ?
C100 C172 1.40(3) . ?
C101 C102 1.416(18) . ?
C101 C170 1.46(2) . ?
C102 H102 0.9500 . ?
C102 C103 1.407(18) . ?
C103 C104 1.412(18) . ?
C103 C168 1.450(19) . ?
C104 H104 0.9500 . ?
C104 C105 1.33(2) . ?
C105 C106 1.630(19) . ?
C105 C166 1.413(18) . ?
C106 C107 1.488(18) . ?
C106 C164 1.535(17) . ?
C106 C165 1.591(19) . ?
C107 C110 1.28(2) . ?
C108 C109 1.435(19) . ?
C108 C111 1.470(17) . ?
C109 H109 0.9500 . ?
C109 C110 1.46(2) . ?
C110 H110 0.9500 . ?
C111 C112 1.351(19) . ?
C111 C163 1.429(19) . ?
C112 H112 0.9500 . ?
C112 C113 1.379(18) . ?
C113 C114 1.509(17) . ?
C113 C134 1.315(19) . ?
C114 C117 1.28(2) . ?
C115 C116 1.29(2) . ?
C115 C118 1.439(18) . ?
C116 H116 0.9500 . ?
C116 C117 1.528(19) . ?
C117 H117 0.9500 . ?
C118 C119 1.595(18) . ?
C118 C132 1.556(13) . ?
C118 C133 1.59(2) . ?
C119 C120 1.371(16) . ?
C119 C131 1.35(2) . ?
C120 H120 0.9500 . ?
C120 C121 1.402(16) . ?
C121 C122 1.485(15) . ?
C121 C129 1.407(16) . ?
C122 H122 0.9500 . ?
C122 C123 1.280(18) . ?
C123 C124 1.517(18) . ?
C123 C127 1.492(15) . ?
C124 C125 1.47(2) . ?
C124 C126 1.48(2) . ?
C125 H12A 0.9800 . ?
C125 H12B 0.9800 . ?
C125 H12C 0.9800 . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C127 H127 0.9500 . ?
C127 C128 1.321(18) . ?
C128 H128 0.9500 . ?
C128 C129 1.381(19) . ?
C129 C130 1.376(18) . ?
C130 H130 0.9500 . ?
C130 C131 1.521(17) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C134 H134 0.9500 . ?
C134 C135 1.47(2) . ?
C135 C136 1.516(18) . ?
C135 C163 1.348(19) . ?
C136 C139 1.34(2) . ?
C137 C138 1.381(18) . ?
C137 C140 1.45(2) . ?
C138 H138 0.9500 . ?
C138 C139 1.39(2) . ?
C139 H139 0.9500 . ?
C140 C141 1.47(2) . ?
C140 C161 1.536(19) . ?
C140 C162 1.64(2) . ?
C141 C142 1.423(19) . ?
C141 C160 1.42(2) . ?
C142 H142 0.9500 . ?
C142 C143 1.46(2) . ?
C143 C144 1.39(2) . ?
C143 C158 1.47(2) . ?
C144 H144 0.9500 . ?
C144 C145 1.37(2) . ?
C145 C146 1.60(2) . ?
C145 C156 1.42(2) . ?
C146 C147 1.37(2) . ?
C146 C154 1.50(2) . ?
C146 C155 1.56(2) . ?
C147 C150 1.482(17) . ?
C148 C149 1.380(18) . ?
C148 C151 1.485(16) . ?
C149 H149 0.9500 . ?
C149 C150 1.40(2) . ?
C150 H150 0.9500 . ?
C151 C152 1.383(17) . ?
C151 C153 1.453(18) . ?
C152 H152 0.9500 . ?
C153 H153 0.9500 . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C155 H15D 0.9800 . ?
C155 H15E 0.9800 . ?
C155 H15F 0.9800 . ?
C156 H156 0.9500 . ?
C156 C157 1.29(3) . ?
C157 H157 0.9500 . ?
C157 C158 1.51(2) . ?
C158 C159 1.31(2) . ?
C159 H159 0.9500 . ?
C159 C160 1.42(3) . ?
C160 H160 0.9500 . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 H163 0.9500 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 H16J 0.9800 . ?
C165 H16K 0.9800 . ?
C165 H16L 0.9800 . ?
C166 H166 0.9500 . ?
C166 C167 1.32(2) . ?
C167 H167 0.9500 . ?
C167 C168 1.44(2) . ?
C168 C169 1.45(2) . ?
C169 H169 0.9500 . ?
C169 C170 1.37(2) . ?
C170 H170 0.9500 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
O13 C173 1.224(17) . ?
O14 C177 1.27(2) . ?
O15 C180 1.19(4) . ?
C173 H173 0.9500 . ?
C173 C174 1.466(16) . ?
C174 C175 1.3900 . ?
C174 C181 1.3900 . ?
C175 H175 0.9500 . ?
C175 C176 1.3900 . ?
C176 C178 1.3900 . ?
C176 C177 1.519(12) . ?
C178 H178 0.9500 . ?
C178 C179 1.3900 . ?
C179 C181 1.3900 . ?
C179 C180 1.46(3) . ?
C181 H181 0.9500 . ?
C177 H177 0.9500 . ?
C180 H180 0.9500 . ?
O16 C182 1.11(2) . ?
O17 C186 1.19(2) . ?
O18 C189 1.29(2) . ?
C182 H182 0.9500 . ?
C182 C183 1.46(2) . ?
C183 C184 1.47(2) . ?
C183 C190 1.44(2) . ?
C184 H184 0.9500 . ?
C184 C185 1.33(2) . ?
C185 C186 1.45(2) . ?
C185 C187 1.48(2) . ?
C186 H186 0.9500 . ?
C187 H187 0.9500 . ?
C187 C188 1.45(2) . ?
C188 C189 1.32(3) . ?
C188 C190 1.27(2) . ?
C189 H189 0.9500 . ?
C190 H190 0.9500 . ?
O19 C191 1.216(18) . ?
O20 C195 1.27(3) . ?
O21 C198 1.22(3) . ?
C191 H191 0.9500 . ?
C191 C192 1.523(12) . ?
C192 C193 1.442(18) . ?
C192 C199 1.40(2) . ?
C193 H193 0.9500 . ?
C193 C194 1.39(2) . ?
C194 C195 1.51(2) . ?
C194 C196 1.33(2) . ?
C195 H195 0.9500 . ?
C196 H196 0.9500 . ?
C196 C197 1.51(2) . ?
C197 C198 1.56(2) . ?
C197 C199 1.26(2) . ?
C198 H198 0.9500 . ?
C199 H199 0.9500 . ?
O22 C200 1.15(2) . ?
O23 C204 1.12(2) . ?
C200 H200 0.9500 . ?
C200 C201 1.44(2) . ?
C201 C207 1.3900 . ?
C201 C202 1.3900 . ?
C207 H207 0.9500 . ?
C207 C206 1.3900 . ?
C206 C205 1.3900 . ?
C206 C208 1.53(2) . ?
C205 H205 0.9500 . ?
C205 C203 1.3900 . ?
C203 C202 1.3900 . ?
C203 C204 1.430(18) . ?
C202 H202 0.9500 . ?
C204 H204 0.9500 . ?
C208 H208 0.9500 . ?
C208 O209 1.34(3) . ?

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
Cl1 C1 H1 105.7 . . ?
Cl2 C1 Cl1 117.0(11) . . ?
Cl2 C1 Cl3 121.4(13) . . ?
Cl2 C1 H1 105.7 . . ?
Cl3 C1 Cl1 100.0(11) . . ?
Cl3 C1 H1 105.7 . . ?
Cl4 C2 H2 107.0 . . ?
Cl5 C2 Cl4 109.4(9) . . ?
Cl5 C2 H2 107.0 . . ?
Cl6 C2 Cl4 113.1(10) . . ?
Cl6 C2 Cl5 112.8(9) . . ?
Cl6 C2 H2 107.0 . . ?
Cl7 C3 H3 109.2 . . ?
Cl8 C3 Cl7 108.3(9) . . ?
Cl8 C3 H3 109.2 . . ?
Cl9 C3 Cl7 108.3(8) . . ?
Cl9 C3 Cl8 112.5(9) . . ?
Cl9 C3 H3 109.2 . . ?
Cl10 C4 Cl11 95.0(19) . . ?
Cl10 C4 H4 113.2 . . ?
Cl11 C4 H4 113.2 . . ?
Cl12 C4 Cl10 122.8(17) . . ?
Cl12 C4 Cl11 96(2) . . ?
Cl12 C4 H4 113.2 . . ?
C8 O1 C5 98.0(11) . . ?
C17 O2 C16 108.5(13) . . ?
C24 O3 C23 113.4(15) . . ?
C34 O4 C35 111.1(10) . . ?
C44 O5 C43 111.3(10) . . ?
C55 O6 C54 111.9(10) . . ?
O1 C5 C40 113.9(11) . . ?
C6 C5 O1 111.3(15) . . ?
C6 C5 C40 133.5(15) . . ?
C5 C6 H6 127.0 . . ?
C5 C6 C7 106(2) . . ?
C7 C6 H6 127.0 . . ?
C6 C7 H7 128.2 . . ?
C8 C7 C6 103.6(19) . . ?
C8 C7 H7 128.2 . . ?
O1 C8 C9 108.4(13) . . ?
C7 C8 O1 118.8(16) . . ?
C7 C8 C9 132.6(17) . . ?
C10 C9 C8 110.7(12) . . ?
C10 C9 C87 112.3(15) . . ?
C10 C9 C88 111.6(13) . . ?
C87 C9 C8 110.0(13) . . ?
C87 C9 C88 105.1(13) . . ?
C88 C9 C8 107.0(14) . . ?
C11 C10 C9 124.5(13) . . ?
C11 C10 C86 118.8(13) . . ?
C86 C10 C9 116.6(14) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(14) . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 118.2(13) . . ?
C13 C12 C84 124.2(12) . . ?
C84 C12 C11 117.5(13) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(14) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 124.5(15) . . ?
C13 C14 C82 121.7(17) . . ?
C82 C14 C15 113.6(13) . . ?
C14 C15 C16 108.5(13) . . ?
C80 C15 C14 107.5(15) . . ?
C80 C15 C16 109.7(15) . . ?
C81 C15 C14 113.4(16) . . ?
C81 C15 C16 106.6(14) . . ?
C81 C15 C80 111.2(19) . . ?
O2 C16 C15 115.9(14) . . ?
C19 C16 O2 105.9(17) . . ?
C19 C16 C15 138.0(17) . . ?
O2 C17 C18 113.5(16) . . ?
O2 C17 C20 118.4(15) . . ?
C18 C17 C20 128.0(18) . . ?
C17 C18 H18 130.0 . . ?
C17 C18 C19 100.0(19) . . ?
C19 C18 H18 130.0 . . ?
C16 C19 C18 112(2) . . ?
C16 C19 H19 124.1 . . ?
C18 C19 H19 124.1 . . ?
C17 C20 C59 117.8(14) . . ?
C21 C20 C17 125.1(14) . . ?
C21 C20 C59 117.0(13) . . ?
C20 C21 H21 115.3 . . ?
C20 C21 C22 129.4(13) . . ?
C22 C21 H21 115.3 . . ?
C23 C22 C21 126.9(14) . . ?
C23 C22 C60 118.2(13) . . ?
C60 C22 C21 114.1(13) . . ?
O3 C23 C22 119.2(15) . . ?
O3 C23 C26 102.8(14) . . ?
C26 C23 C22 136.6(15) . . ?
O3 C24 C25 108.2(18) . . ?
O3 C24 C27 118.9(17) . . ?
C25 C24 C27 132.9(17) . . ?
C24 C25 H25 126.8 . . ?
C26 C25 C24 106.5(17) . . ?
C26 C25 H25 126.8 . . ?
C23 C26 H26 125.5 . . ?
C25 C26 C23 109.0(16) . . ?
C25 C26 H26 125.5 . . ?
C24 C27 C79 109.7(15) . . ?
C28 C27 C24 109.5(13) . . ?
C28 C27 C78 110.8(16) . . ?
C28 C27 C79 112.7(14) . . ?
C78 C27 C24 106.0(16) . . ?
C78 C27 C79 108.0(17) . . ?
C27 C28 C77 120.8(14) . . ?
C29 C28 C27 125.7(14) . . ?
C29 C28 C77 112.8(13) . . ?
C28 C29 H29 116.7 . . ?
C28 C29 C30 126.7(13) . . ?
C30 C29 H29 116.7 . . ?
C31 C30 C29 123.7(15) . . ?
C31 C30 C75 123.7(14) . . ?
C75 C30 C29 112.6(13) . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(14) . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.0(12) . . ?
C73 C32 C31 116.7(14) . . ?
C73 C32 C33 123.2(13) . . ?
C32 C33 C71 103.6(13) . . ?
C32 C33 C72 104.4(12) . . ?
C34 C33 C32 114.3(11) . . ?
C34 C33 C71 110.9(13) . . ?
C34 C33 C72 103.8(12) . . ?
C71 C33 C72 120.1(14) . . ?
O4 C34 C33 119.8(12) . . ?
O4 C34 C37 106.0(11) . . ?
C37 C34 C33 134.1(14) . . ?
O4 C35 C36 103.8(11) . . ?
C38 C35 O4 119.4(12) . . ?
C38 C35 C36 136.8(13) . . ?
C35 C36 H36 125.2 . . ?
C37 C36 C35 109.7(13) . . ?
C37 C36 H36 125.2 . . ?
C34 C37 H37 125.3 . . ?
C36 C37 C34 109.4(13) . . ?
C36 C37 H37 125.3 . . ?
C35 C38 C39 126.0(13) . . ?
C35 C38 C70 118.7(12) . . ?
C70 C38 C39 115.2(13) . . ?
C38 C39 H39 116.6 . . ?
C40 C39 C38 126.7(12) . . ?
C40 C39 H39 116.6 . . ?
C39 C40 C5 121.2(12) . . ?
C39 C40 C41 115.8(12) . . ?
C41 C40 C5 122.6(12) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.8(14) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C70 119.8(14) . . ?
C43 C42 C41 125.6(15) . . ?
C43 C42 C70 114.5(13) . . ?
C42 C43 O5 118.0(12) . . ?
C46 C43 O5 101.8(11) . . ?
C46 C43 C42 140.2(14) . . ?
O5 C44 C45 107.2(11) . . ?
O5 C44 C47 116.3(12) . . ?
C45 C44 C47 136.5(13) . . ?
C44 C45 H45 127.5 . . ?
C46 C45 C44 105.0(12) . . ?
C46 C45 H45 127.5 . . ?
C43 C46 C45 113.9(13) . . ?
C43 C46 H46 123.1 . . ?
C45 C46 H46 123.1 . . ?
C44 C47 C68 103.4(12) . . ?
C48 C47 C44 107.8(11) . . ?
C48 C47 C68 109.4(11) . . ?
C69 C47 C44 102.1(11) . . ?
C69 C47 C48 120.2(15) . . ?
C69 C47 C68 112.2(14) . . ?
C49 C48 C47 122.6(15) . . ?
C49 C48 C67 121.2(15) . . ?
C67 C48 C47 116.1(14) . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(14) . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 124.7(13) . . ?
C65 C50 C49 118.3(12) . . ?
C65 C50 C51 116.6(12) . . ?
C50 C51 H51 117.3 . . ?
C52 C51 C50 125.3(14) . . ?
C52 C51 H51 117.3 . . ?
C51 C52 C53 127.0(14) . . ?
C51 C52 C63 116.8(15) . . ?
C53 C52 C63 115.7(13) . . ?
C52 C53 C54 109.6(11) . . ?
C52 C53 C61 116.8(14) . . ?
C52 C53 C62 113.0(14) . . ?
C54 C53 C61 105.8(12) . . ?
C54 C53 C62 107.4(15) . . ?
C62 C53 C61 103.6(13) . . ?
O6 C54 C53 121.6(12) . . ?
O6 C54 C57 103.9(10) . . ?
C57 C54 C53 134.2(11) . . ?
O6 C55 C58 115.5(11) . . ?
C56 C55 O6 104.9(10) . . ?
C56 C55 C58 139.6(12) . . ?
C55 C56 H56 122.5 . . ?
C55 C56 C57 115.0(12) . . ?
C57 C56 H56 122.5 . . ?
C54 C57 H57 128.0 . . ?
C56 C57 C54 103.9(10) . . ?
C56 C57 H57 128.0 . . ?
C59 C58 C55 118.5(12) . . ?
C59 C58 C60 128.2(12) . . ?
C60 C58 C55 113.2(11) . . ?
C20 C59 H59 122.2 . . ?
C58 C59 C20 115.5(13) . . ?
C58 C59 H59 122.2 . . ?
C22 C60 H60 122.5 . . ?
C58 C60 C22 115.1(13) . . ?
C58 C60 H60 122.5 . . ?
C53 C61 H61A 109.5 . . ?
C53 C61 H61B 109.5 . . ?
C53 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C53 C62 H62A 109.5 . . ?
C53 C62 H62B 109.5 . . ?
C53 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C52 C63 H63 120.4 . . ?
C64 C63 C52 119.2(16) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.7(14) . . ?
C65 C64 H64 119.7 . . ?
C50 C65 C64 120.7(14) . . ?
C50 C65 C66 119.5(13) . . ?
C66 C65 C64 119.2(14) . . ?
C65 C66 H66 121.0 . . ?
C67 C66 C65 118.0(13) . . ?
C67 C66 H66 121.0 . . ?
C48 C67 H67 118.9 . . ?
C66 C67 C48 122.2(14) . . ?
C66 C67 H67 118.9 . . ?
C47 C68 H68A 109.5 . . ?
C47 C68 H68B 109.5 . . ?
C47 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C47 C69 H69A 109.5 . . ?
C47 C69 H69B 109.5 . . ?
C47 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C38 C70 C42 120.6(12) . . ?
C38 C70 H70 119.7 . . ?
C42 C70 H70 119.7 . . ?
C33 C71 H71A 109.5 . . ?
C33 C71 H71B 109.5 . . ?
C33 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C33 C72 H72A 109.5 . . ?
C33 C72 H72B 109.5 . . ?
C33 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C32 C73 H73 117.5 . . ?
C32 C73 C74 124.9(17) . . ?
C74 C73 H73 117.5 . . ?
C73 C74 H74 120.9 . . ?
C73 C74 C75 118.1(14) . . ?
C75 C74 H74 120.9 . . ?
C30 C75 C74 116.3(12) . . ?
C30 C75 C76 120.1(13) . . ?
C74 C75 C76 123.6(13) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 C75 121.5(14) . . ?
C77 C76 H76 119.3 . . ?
C28 C77 H77 117.0 . . ?
C76 C77 C28 126.0(14) . . ?
C76 C77 H77 117.0 . . ?
C27 C78 H78A 109.5 . . ?
C27 C78 H78B 109.5 . . ?
C27 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C27 C79 H79A 109.5 . . ?
C27 C79 H79B 109.5 . . ?
C27 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C15 C80 H80A 109.5 . . ?
C15 C80 H80B 109.5 . . ?
C15 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C15 C81 H81A 109.5 . . ?
C15 C81 H81B 109.5 . . ?
C15 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C14 C82 H82 119.5 . . ?
C14 C82 C83 121.1(15) . . ?
C83 C82 H82 119.5 . . ?
C82 C83 H83 120.2 . . ?
C82 C83 C84 119.6(14) . . ?
C84 C83 H83 120.2 . . ?
C12 C84 C83 113.0(13) . . ?
C85 C84 C12 124.3(14) . . ?
C85 C84 C83 122.5(14) . . ?
C84 C85 H85 119.7 . . ?
C84 C85 C86 120.7(14) . . ?
C86 C85 H85 119.7 . . ?
C10 C86 H86 120.8 . . ?
C85 C86 C10 118.4(15) . . ?
C85 C86 H86 120.8 . . ?
C9 C87 H87A 109.5 . . ?
C9 C87 H87B 109.5 . . ?
C9 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C9 C88 H88A 109.5 . . ?
C9 C88 H88B 109.5 . . ?
C9 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C92 O7 C89 104.0(10) . . ?
C96 O8 C97 102.9(10) . . ?
C107 O9 C108 102.3(10) . . ?
C114 O10 C115 104.3(10) . . ?
C137 O11 C136 105.7(9) . . ?
C148 O12 C147 113.7(9) . . ?
O7 C89 C124 114.0(12) . . ?
C90 C89 O7 111.3(12) . . ?
C90 C89 C124 134.7(13) . . ?
C89 C90 H90 126.6 . . ?
C89 C90 C91 106.8(13) . . ?
C91 C90 H90 126.6 . . ?
C90 C91 H91 128.7 . . ?
C92 C91 C90 102.6(12) . . ?
C92 C91 H91 128.7 . . ?
O7 C92 C93 114.9(10) . . ?
C91 C92 O7 115.3(11) . . ?
C91 C92 C93 129.5(11) . . ?
C94 C93 C92 120.2(11) . . ?
C153 C93 C92 118.4(10) . . ?
C153 C93 C94 121.1(11) . . ?
C93 C94 H94 117.4 . . ?
C95 C94 C93 125.2(12) . . ?
C95 C94 H94 117.4 . . ?
C94 C95 C96 123.6(11) . . ?
C94 C95 C152 115.4(11) . . ?
C152 C95 C96 120.7(10) . . ?
O8 C96 C95 118.3(10) . . ?
O8 C96 C99 115.2(11) . . ?
C99 C96 C95 126.2(10) . . ?
O8 C97 C100 116.4(13) . . ?
C98 C97 O8 110.6(12) . . ?
C98 C97 C100 132.9(14) . . ?
C97 C98 H98 125.1 . . ?
C97 C98 C99 109.7(13) . . ?
C99 C98 H98 125.1 . . ?
C96 C99 C98 101.0(12) . . ?
C96 C99 H99 129.5 . . ?
C98 C99 H99 129.5 . . ?
C97 C100 C101 113.2(12) . . ?
C97 C100 C171 112.1(13) . . ?
C101 C100 C171 105.5(12) . . ?
C172 C100 C97 113.8(17) . . ?
C172 C100 C101 103.7(15) . . ?
C172 C100 C171 107.9(17) . . ?
C102 C101 C100 120.3(11) . . ?
C102 C101 C170 116.4(12) . . ?
C170 C101 C100 123.3(12) . . ?
C101 C102 H102 117.5 . . ?
C103 C102 C101 124.9(12) . . ?
C103 C102 H102 117.5 . . ?
C102 C103 C104 122.9(13) . . ?
C102 C103 C168 117.8(11) . . ?
C104 C103 C168 119.2(13) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 C103 120.2(13) . . ?
C105 C104 H104 119.9 . . ?
C104 C105 C106 119.3(11) . . ?
C104 C105 C166 120.2(13) . . ?
C166 C105 C106 120.2(12) . . ?
C107 C106 C105 111.1(10) . . ?
C107 C106 C164 114.1(12) . . ?
C107 C106 C165 108.3(11) . . ?
C164 C106 C105 103.2(11) . . ?
C164 C106 C165 111.1(12) . . ?
C165 C106 C105 108.9(11) . . ?
O9 C107 C106 111.8(11) . . ?
C110 C107 O9 114.1(13) . . ?
C110 C107 C106 134.1(15) . . ?
O9 C108 C109 116.3(13) . . ?
O9 C108 C111 118.5(11) . . ?
C109 C108 C111 124.6(13) . . ?
C108 C109 H109 132.2 . . ?
C108 C109 C110 95.6(12) . . ?
C110 C109 H109 132.2 . . ?
C107 C110 C109 111.7(14) . . ?
C107 C110 H110 124.1 . . ?
C109 C110 H110 124.1 . . ?
C112 C111 C108 126.7(12) . . ?
C112 C111 C163 111.9(12) . . ?
C163 C111 C108 121.4(12) . . ?
C111 C112 H112 117.1 . . ?
C111 C112 C113 125.7(13) . . ?
C113 C112 H112 117.1 . . ?
C112 C113 C114 117.0(12) . . ?
C134 C113 C112 123.9(13) . . ?
C134 C113 C114 118.2(11) . . ?
O10 C114 C113 112.8(11) . . ?
C117 C114 O10 113.1(11) . . ?
C117 C114 C113 133.5(11) . . ?
C116 C115 O10 108.2(11) . . ?
C116 C115 C118 136.0(16) . . ?
C118 C115 O10 115.7(14) . . ?
C115 C116 H116 125.5 . . ?
C115 C116 C117 108.9(14) . . ?
C117 C116 H116 125.5 . . ?
C114 C117 C116 105.0(12) . . ?
C114 C117 H117 127.5 . . ?
C116 C117 H117 127.5 . . ?
C115 C118 C119 113.3(11) . . ?
C115 C118 C132 108.0(13) . . ?
C115 C118 C133 110.9(14) . . ?
C119 C118 C133 104.1(11) . . ?
C132 C118 C119 105.4(14) . . ?
C132 C118 C133 115.2(15) . . ?
C120 C119 C118 118.4(12) . . ?
C131 C119 C118 118.7(12) . . ?
C131 C119 C120 122.7(12) . . ?
C119 C120 H120 120.5 . . ?
C119 C120 C121 119.0(12) . . ?
C121 C120 H120 120.5 . . ?
C120 C121 C122 121.4(10) . . ?
C120 C121 C129 122.0(11) . . ?
C129 C121 C122 116.6(11) . . ?
C121 C122 H122 118.4 . . ?
C123 C122 C121 123.2(10) . . ?
C123 C122 H122 118.4 . . ?
C122 C123 C124 125.5(11) . . ?
C122 C123 C127 118.3(11) . . ?
C127 C123 C124 116.1(11) . . ?
C89 C124 C123 111.9(11) . . ?
C125 C124 C89 110.3(12) . . ?
C125 C124 C123 112.8(13) . . ?
C125 C124 C126 104.8(13) . . ?
C126 C124 C89 102.3(12) . . ?
C126 C124 C123 114.0(11) . . ?
C124 C125 H12A 109.5 . . ?
C124 C125 H12B 109.5 . . ?
C124 C125 H12C 109.5 . . ?
H12A C125 H12B 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
C124 C126 H12D 109.5 . . ?
C124 C126 H12E 109.5 . . ?
C124 C126 H12F 109.5 . . ?
H12D C126 H12E 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C123 C127 H127 120.5 . . ?
C128 C127 C123 119.0(11) . . ?
C128 C127 H127 120.5 . . ?
C127 C128 H128 118.0 . . ?
C127 C128 C129 124.1(11) . . ?
C129 C128 H128 118.0 . . ?
C128 C129 C121 118.8(12) . . ?
C130 C129 C121 119.0(12) . . ?
C130 C129 C128 122.2(12) . . ?
C129 C130 H130 120.7 . . ?
C129 C130 C131 118.6(12) . . ?
C131 C130 H130 120.7 . . ?
C119 C131 C130 117.8(13) . . ?
C119 C131 H131 121.1 . . ?
C130 C131 H131 121.1 . . ?
C118 C132 H13A 109.5 . . ?
C118 C132 H13B 109.5 . . ?
C118 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C118 C133 H13D 109.5 . . ?
C118 C133 H13E 109.5 . . ?
C118 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C113 C134 H134 123.4 . . ?
C113 C134 C135 113.2(12) . . ?
C135 C134 H134 123.4 . . ?
C134 C135 C136 115.1(11) . . ?
C163 C135 C134 121.5(12) . . ?
C163 C135 C136 123.3(13) . . ?
O11 C136 C135 111.9(10) . . ?
C139 C136 O11 104.3(12) . . ?
C139 C136 C135 143.5(13) . . ?
O11 C137 C138 111.8(12) . . ?
O11 C137 C140 116.2(12) . . ?
C138 C137 C140 131.8(14) . . ?
C137 C138 H138 128.3 . . ?
C137 C138 C139 103.4(12) . . ?
C139 C138 H138 128.3 . . ?
C136 C139 C138 114.2(14) . . ?
C136 C139 H139 122.9 . . ?
C138 C139 H139 122.9 . . ?
C137 C140 C141 116.0(12) . . ?
C137 C140 C161 110.5(13) . . ?
C137 C140 C162 103.4(15) . . ?
C141 C140 C161 108.4(15) . . ?
C141 C140 C162 108.5(12) . . ?
C161 C140 C162 109.8(13) . . ?
C142 C141 C140 116.8(12) . . ?
C160 C141 C140 123.1(15) . . ?
C160 C141 C142 120.0(16) . . ?
C141 C142 H142 119.3 . . ?
C141 C142 C143 121.3(13) . . ?
C143 C142 H142 119.3 . . ?
C142 C143 C158 113.1(14) . . ?
C144 C143 C142 124.5(13) . . ?
C144 C143 C158 122.3(13) . . ?
C143 C144 H144 119.3 . . ?
C145 C144 C143 121.4(13) . . ?
C145 C144 H144 119.3 . . ?
C144 C145 C146 121.5(13) . . ?
C144 C145 C156 117.9(17) . . ?
C156 C145 C146 120.5(14) . . ?
C147 C146 C145 111.7(12) . . ?
C147 C146 C154 110.7(14) . . ?
C147 C146 C155 109.1(12) . . ?
C154 C146 C145 107.7(12) . . ?
C154 C146 C155 113.4(14) . . ?
C155 C146 C145 104.2(14) . . ?
O12 C147 C150 101.5(11) . . ?
C146 C147 O12 123.8(11) . . ?
C146 C147 C150 134.7(12) . . ?
O12 C148 C151 115.2(11) . . ?
C149 C148 O12 105.0(11) . . ?
C149 C148 C151 137.9(14) . . ?
C148 C149 H149 124.7 . . ?
C148 C149 C150 110.5(12) . . ?
C150 C149 H149 124.7 . . ?
C147 C150 H150 126.0 . . ?
C149 C150 C147 108.1(11) . . ?
C149 C150 H150 126.0 . . ?
C152 C151 C148 121.5(12) . . ?
C152 C151 C153 123.6(11) . . ?
C153 C151 C148 114.9(12) . . ?
C95 C152 H152 119.7 . . ?
C151 C152 C95 120.7(11) . . ?
C151 C152 H152 119.7 . . ?
C93 C153 C151 113.9(11) . . ?
C93 C153 H153 123.1 . . ?
C151 C153 H153 123.1 . . ?
C146 C154 H15A 109.5 . . ?
C146 C154 H15B 109.5 . . ?
C146 C154 H15C 109.5 . . ?
H15A C154 H15B 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C146 C155 H15D 109.5 . . ?
C146 C155 H15E 109.5 . . ?
C146 C155 H15F 109.5 . . ?
H15D C155 H15E 109.5 . . ?
H15D C155 H15F 109.5 . . ?
H15E C155 H15F 109.5 . . ?
C145 C156 H156 117.8 . . ?
C157 C156 C145 124.4(17) . . ?
C157 C156 H156 117.8 . . ?
C156 C157 H157 119.0 . . ?
C156 C157 C158 122.1(16) . . ?
C158 C157 H157 119.0 . . ?
C143 C158 C157 111.8(14) . . ?
C159 C158 C143 125.1(15) . . ?
C159 C158 C157 122.5(15) . . ?
C158 C159 H159 119.4 . . ?
C158 C159 C160 121.2(14) . . ?
C160 C159 H159 119.4 . . ?
C141 C160 C159 118.8(17) . . ?
C141 C160 H160 120.6 . . ?
C159 C160 H160 120.6 . . ?
C140 C161 H16A 109.5 . . ?
C140 C161 H16B 109.5 . . ?
C140 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C140 C162 H16D 109.5 . . ?
C140 C162 H16E 109.5 . . ?
C140 C162 H16F 109.5 . . ?
H16D C162 H16E 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C111 C163 H163 118.3 . . ?
C135 C163 C111 123.3(12) . . ?
C135 C163 H163 118.3 . . ?
C106 C164 H16G 109.5 . . ?
C106 C164 H16H 109.5 . . ?
C106 C164 H16I 109.5 . . ?
H16G C164 H16H 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
C106 C165 H16J 109.5 . . ?
C106 C165 H16K 109.5 . . ?
C106 C165 H16L 109.5 . . ?
H16J C165 H16K 109.5 . . ?
H16J C165 H16L 109.5 . . ?
H16K C165 H16L 109.5 . . ?
C105 C166 H166 118.5 . . ?
C167 C166 C105 122.9(14) . . ?
C167 C166 H166 118.5 . . ?
C166 C167 H167 120.2 . . ?
C166 C167 C168 119.6(16) . . ?
C168 C167 H167 120.2 . . ?
C103 C168 C169 117.6(12) . . ?
C167 C168 C103 117.5(13) . . ?
C167 C168 C169 124.3(14) . . ?
C168 C169 H169 118.5 . . ?
C170 C169 C168 122.9(14) . . ?
C170 C169 H169 118.5 . . ?
C101 C170 H170 119.9 . . ?
C169 C170 C101 120.1(14) . . ?
C169 C170 H170 119.9 . . ?
C100 C171 H17A 109.5 . . ?
C100 C171 H17B 109.5 . . ?
C100 C171 H17C 109.5 . . ?
H17A C171 H17B 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C100 C172 H17D 109.5 . . ?
C100 C172 H17E 109.5 . . ?
C100 C172 H17F 109.5 . . ?
H17D C172 H17E 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
O13 C173 H173 116.6 . . ?
O13 C173 C174 126.8(12) . . ?
C174 C173 H173 116.6 . . ?
C175 C174 C173 120.2(8) . . ?
C175 C174 C181 120.0 . . ?
C181 C174 C173 119.8(8) . . ?
C174 C175 H175 120.0 . . ?
C174 C175 C176 120.0 . . ?
C176 C175 H175 120.0 . . ?
C175 C176 C178 120.0 . . ?
C175 C176 C177 119.0(10) . . ?
C178 C176 C177 121.0(10) . . ?
C176 C178 H178 120.0 . . ?
C176 C178 C179 120.0 . . ?
C179 C178 H178 120.0 . . ?
C178 C179 C180 120(2) . . ?
C181 C179 C178 120.0 . . ?
C181 C179 C180 120(2) . . ?
C174 C181 H181 120.0 . . ?
C179 C181 C174 120.0 . . ?
C179 C181 H181 120.0 . . ?
O14 C177 C176 118.9(17) . . ?
O14 C177 H177 120.6 . . ?
C176 C177 H177 120.6 . . ?
O15 C180 C179 121(4) . . ?
O15 C180 H180 119.3 . . ?
C179 C180 H180 119.3 . . ?
O16 C182 H182 115.2 . . ?
O16 C182 C183 129.6(16) . . ?
C183 C182 H182 115.2 . . ?
C182 C183 C184 118.7(15) . . ?
C190 C183 C182 127.0(14) . . ?
C190 C183 C184 114.4(14) . . ?
C183 C184 H184 120.8 . . ?
C185 C184 C183 118.4(15) . . ?
C185 C184 H184 120.8 . . ?
C184 C185 C186 120.1(13) . . ?
C184 C185 C187 124.3(13) . . ?
C186 C185 C187 115.5(13) . . ?
O17 C186 C185 125.1(13) . . ?
O17 C186 H186 117.4 . . ?
C185 C186 H186 117.4 . . ?
C185 C187 H187 122.5 . . ?
C188 C187 C185 115.1(13) . . ?
C188 C187 H187 122.5 . . ?
C189 C188 C187 120(2) . . ?
C190 C188 C187 118.9(16) . . ?
C190 C188 C189 121.3(19) . . ?
O18 C189 C188 132(2) . . ?
O18 C189 H189 114.2 . . ?
C188 C189 H189 114.2 . . ?
C183 C190 H190 115.7 . . ?
C188 C190 C183 128.7(15) . . ?
C188 C190 H190 115.6 . . ?
O19 C191 H191 118.1 . . ?
O19 C191 C192 123.8(14) . . ?
C192 C191 H191 118.1 . . ?
C193 C192 C191 116.1(12) . . ?
C199 C192 C191 122.1(12) . . ?
C199 C192 C193 121.8(13) . . ?
C192 C193 H193 123.8 . . ?
C194 C193 C192 112.3(13) . . ?
C194 C193 H193 123.8 . . ?
C193 C194 C195 116.0(16) . . ?
C196 C194 C193 126.5(14) . . ?
C196 C194 C195 117.5(17) . . ?
O20 C195 C194 120(2) . . ?
O20 C195 H195 120.1 . . ?
C194 C195 H195 120.1 . . ?
C194 C196 H196 121.0 . . ?
C194 C196 C197 117.9(14) . . ?
C197 C196 H196 121.0 . . ?
C196 C197 C198 115.2(19) . . ?
C199 C197 C196 116.9(14) . . ?
C199 C197 C198 127.9(19) . . ?
O21 C198 C197 124(3) . . ?
O21 C198 H198 117.9 . . ?
C197 C198 H198 117.9 . . ?
C192 C199 H199 117.7 . . ?
C197 C199 C192 124.5(15) . . ?
C197 C199 H199 117.7 . . ?
O22 C200 H200 114.5 . . ?
O22 C200 C201 131(3) . . ?
C201 C200 H200 114.6 . . ?
C207 C201 C200 119.9(13) . . ?
C207 C201 C202 120.0 . . ?
C202 C201 C200 120.1(13) . . ?
C201 C207 H207 120.0 . . ?
C206 C207 C201 120.0 . . ?
C206 C207 H207 120.0 . . ?
C207 C206 C208 117.4(11) . . ?
C205 C206 C207 120.0 . . ?
C205 C206 C208 122.5(11) . . ?
C206 C205 H205 120.0 . . ?
C206 C205 C203 120.0 . . ?
C203 C205 H205 120.0 . . ?
C205 C203 C204 121.7(13) . . ?
C202 C203 C205 120.0 . . ?
C202 C203 C204 118.3(13) . . ?
C201 C202 H202 120.0 . . ?
C203 C202 C201 120.0 . . ?
C203 C202 H202 120.0 . . ?
O23 C204 C203 132(2) . . ?
O23 C204 H204 113.8 . . ?
C203 C204 H204 113.8 . . ?
C206 C208 H208 122.2 . . ?
O209 C208 C206 115.7(15) . . ?
O209 C208 H208 122.2 . . ?

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 C5 C6 C7 16(2) . . . . ?
O1 C5 C40 C39 -178.8(10) . . . . ?
O1 C5 C40 C41 -5.9(16) . . . . ?
O1 C8 C9 C10 -92.3(14) . . . . ?
O1 C8 C9 C87 32.4(17) . . . . ?
O1 C8 C9 C88 146.0(13) . . . . ?
O2 C16 C19 C18 6(2) . . . . ?
O2 C17 C18 C19 1(2) . . . . ?
O2 C17 C20 C21 175.6(13) . . . . ?
O2 C17 C20 C59 -9(2) . . . . ?
O3 C23 C26 C25 4.1(16) . . . . ?
O3 C24 C25 C26 3.4(19) . . . . ?
O3 C24 C27 C28 78(2) . . . . ?
O3 C24 C27 C78 -162.0(16) . . . . ?
O3 C24 C27 C79 -46(2) . . . . ?
O4 C34 C37 C36 -0.7(16) . . . . ?
O4 C35 C36 C37 1.7(16) . . . . ?
O4 C35 C38 C39 -10.1(18) . . . . ?
O4 C35 C38 C70 174.5(10) . . . . ?
O5 C43 C46 C45 -10.0(14) . . . . ?
O5 C44 C45 C46 -3.0(15) . . . . ?
O5 C44 C47 C48 72.1(14) . . . . ?
O5 C44 C47 C68 -172.1(11) . . . . ?
O5 C44 C47 C69 -55.5(17) . . . . ?
O6 C54 C57 C56 -1.1(12) . . . . ?
O6 C55 C56 C57 6.0(15) . . . . ?
O6 C55 C58 C59 -5.8(17) . . . . ?
O6 C55 C58 C60 176.1(10) . . . . ?
C5 O1 C8 C7 2(2) . . . . ?
C5 O1 C8 C9 -174.5(11) . . . . ?
C5 C6 C7 C8 -14(3) . . . . ?
C5 C40 C41 C42 -173.8(11) . . . . ?
C6 C5 C40 C39 16(2) . . . . ?
C6 C5 C40 C41 -171.1(19) . . . . ?
C6 C7 C8 O1 7(3) . . . . ?
C6 C7 C8 C9 -177.9(18) . . . . ?
C7 C8 C9 C10 93(2) . . . . ?
C7 C8 C9 C87 -143(2) . . . . ?
C7 C8 C9 C88 -29(3) . . . . ?
C8 O1 C5 C6 -11.3(16) . . . . ?
C8 O1 C5 C40 -179.8(11) . . . . ?
C8 C9 C10 C11 5.1(19) . . . . ?
C8 C9 C10 C86 -173.1(12) . . . . ?
C9 C10 C11 C12 177.6(13) . . . . ?
C9 C10 C86 C85 -176.0(13) . . . . ?
C10 C11 C12 C13 -177.0(13) . . . . ?
C10 C11 C12 C84 2(2) . . . . ?
C11 C10 C86 C85 6(2) . . . . ?
C11 C12 C13 C14 176.3(13) . . . . ?
C11 C12 C84 C83 174.1(13) . . . . ?
C11 C12 C84 C85 -1(2) . . . . ?
C12 C13 C14 C15 -178.8(13) . . . . ?
C12 C13 C14 C82 8(2) . . . . ?
C12 C84 C85 C86 3(2) . . . . ?
C13 C12 C84 C83 -7(2) . . . . ?
C13 C12 C84 C85 177.6(14) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C13 C14 C15 C80 117.8(17) . . . . ?
C13 C14 C15 C81 -118.9(17) . . . . ?
C13 C14 C82 C83 -3(2) . . . . ?
C14 C15 C16 O2 91.9(14) . . . . ?
C14 C15 C16 C19 -83(3) . . . . ?
C14 C82 C83 C84 -8(2) . . . . ?
C15 C14 C82 C83 -176.8(14) . . . . ?
C15 C16 C19 C18 -179.5(18) . . . . ?
C16 O2 C17 C18 2.4(18) . . . . ?
C16 O2 C17 C20 -174.9(12) . . . . ?
C17 O2 C16 C15 178.9(13) . . . . ?
C17 O2 C16 C19 -4.9(19) . . . . ?
C17 C18 C19 C16 -4(2) . . . . ?
C17 C20 C21 C22 -178.2(13) . . . . ?
C17 C20 C59 C58 -178.6(12) . . . . ?
C18 C17 C20 C21 -1(3) . . . . ?
C18 C17 C20 C59 174.0(16) . . . . ?
C20 C17 C18 C19 177.9(17) . . . . ?
C20 C21 C22 C23 -178.7(14) . . . . ?
C20 C21 C22 C60 -9(2) . . . . ?
C21 C20 C59 C58 -3.0(18) . . . . ?
C21 C22 C23 O3 -17(2) . . . . ?
C21 C22 C23 C26 179.3(14) . . . . ?
C21 C22 C60 C58 7.6(16) . . . . ?
C22 C23 C26 C25 169.3(16) . . . . ?
C23 O3 C24 C25 -0.8(18) . . . . ?
C23 O3 C24 C27 -178.4(13) . . . . ?
C23 C22 C60 C58 178.2(11) . . . . ?
C24 O3 C23 C22 -170.4(13) . . . . ?
C24 O3 C23 C26 -2.1(16) . . . . ?
C24 C25 C26 C23 -4.7(18) . . . . ?
C24 C27 C28 C29 18(2) . . . . ?
C24 C27 C28 C77 -172.3(13) . . . . ?
C25 C24 C27 C28 -98(2) . . . . ?
C25 C24 C27 C78 21(3) . . . . ?
C25 C24 C27 C79 137(2) . . . . ?
C27 C24 C25 C26 -179.4(17) . . . . ?
C27 C28 C29 C30 176.6(14) . . . . ?
C27 C28 C77 C76 -178.3(16) . . . . ?
C28 C29 C30 C31 179.4(15) . . . . ?
C28 C29 C30 C75 -3(2) . . . . ?
C29 C28 C77 C76 -7(2) . . . . ?
C29 C30 C31 C32 176.9(12) . . . . ?
C29 C30 C75 C74 -177.7(12) . . . . ?
C29 C30 C75 C76 0.4(18) . . . . ?
C30 C31 C32 C33 -176.2(14) . . . . ?
C30 C31 C32 C73 0(2) . . . . ?
C30 C75 C76 C77 -2(2) . . . . ?
C31 C30 C75 C74 0(2) . . . . ?
C31 C30 C75 C76 177.9(14) . . . . ?
C31 C32 C33 C34 -15(2) . . . . ?
C31 C32 C33 C71 106.2(16) . . . . ?
C31 C32 C33 C72 -127.2(14) . . . . ?
C31 C32 C73 C74 0(3) . . . . ?
C32 C33 C34 O4 -74.0(17) . . . . ?
C32 C33 C34 C37 111.2(17) . . . . ?
C32 C73 C74 C75 -1(3) . . . . ?
C33 C32 C73 C74 176.5(16) . . . . ?
C33 C34 C37 C36 174.6(14) . . . . ?
C34 O4 C35 C36 -2.2(13) . . . . ?
C34 O4 C35 C38 177.5(11) . . . . ?
C35 O4 C34 C33 -174.2(11) . . . . ?
C35 O4 C34 C37 1.9(13) . . . . ?
C35 C36 C37 C34 -0.7(17) . . . . ?
C35 C38 C39 C40 -176.2(12) . . . . ?
C35 C38 C70 C42 175.0(11) . . . . ?
C36 C35 C38 C39 169.5(14) . . . . ?
C36 C35 C38 C70 -6(2) . . . . ?
C38 C35 C36 C37 -177.9(15) . . . . ?
C38 C39 C40 C5 174.7(11) . . . . ?
C38 C39 C40 C41 1.3(18) . . . . ?
C39 C38 C70 C42 -0.9(17) . . . . ?
C39 C40 C41 C42 -0.5(17) . . . . ?
C40 C5 C6 C7 -178.7(16) . . . . ?
C40 C41 C42 C43 178.3(12) . . . . ?
C40 C41 C42 C70 -1.0(18) . . . . ?
C41 C42 C43 O5 -4.0(18) . . . . ?
C41 C42 C43 C46 173.8(15) . . . . ?
C41 C42 C70 C38 1.7(18) . . . . ?
C42 C43 C46 C45 172.0(15) . . . . ?
C43 O5 C44 C45 -2.9(14) . . . . ?
C43 O5 C44 C47 176.4(10) . . . . ?
C43 C42 C70 C38 -177.7(11) . . . . ?
C44 O5 C43 C42 -173.6(11) . . . . ?
C44 O5 C43 C46 7.8(13) . . . . ?
C44 C45 C46 C43 8.7(16) . . . . ?
C44 C47 C48 C49 28.7(19) . . . . ?
C44 C47 C48 C67 -150.9(12) . . . . ?
C45 C44 C47 C48 -108.7(18) . . . . ?
C45 C44 C47 C68 7(2) . . . . ?
C45 C44 C47 C69 123.7(19) . . . . ?
C47 C44 C45 C46 177.7(14) . . . . ?
C47 C48 C49 C50 178.0(13) . . . . ?
C47 C48 C67 C66 -175.7(13) . . . . ?
C48 C49 C50 C51 177.4(14) . . . . ?
C48 C49 C50 C65 4(2) . . . . ?
C49 C48 C67 C66 5(2) . . . . ?
C49 C50 C51 C52 -174.1(14) . . . . ?
C49 C50 C65 C64 -179.2(13) . . . . ?
C49 C50 C65 C66 -8(2) . . . . ?
C50 C51 C52 C53 -177.1(14) . . . . ?
C50 C51 C52 C63 -5(2) . . . . ?
C50 C65 C66 C67 10(2) . . . . ?
C51 C50 C65 C64 7(2) . . . . ?
C51 C50 C65 C66 178.2(13) . . . . ?
C51 C52 C53 C54 -30(2) . . . . ?
C51 C52 C53 C61 -149.8(14) . . . . ?
C51 C52 C53 C62 90.2(18) . . . . ?
C51 C52 C63 C64 5(2) . . . . ?
C52 C53 C54 O6 -72.4(16) . . . . ?
C52 C53 C54 C57 101.0(17) . . . . ?
C52 C63 C64 C65 1(2) . . . . ?
C53 C52 C63 C64 177.7(14) . . . . ?
C53 C54 C57 C56 -175.3(14) . . . . ?
C54 O6 C55 C56 -6.6(13) . . . . ?
C54 O6 C55 C58 175.7(10) . . . . ?
C55 O6 C54 C53 179.9(11) . . . . ?
C55 O6 C54 C57 4.7(13) . . . . ?
C55 C56 C57 C54 -3.1(15) . . . . ?
C55 C58 C59 C20 -174.4(11) . . . . ?
C55 C58 C60 C22 171.8(10) . . . . ?
C56 C55 C58 C59 177.5(15) . . . . ?
C56 C55 C58 C60 -1(2) . . . . ?
C58 C55 C56 C57 -177.2(14) . . . . ?
C59 C20 C21 C22 7(2) . . . . ?
C59 C58 C60 C22 -6.0(19) . . . . ?
C60 C22 C23 O3 173.5(11) . . . . ?
C60 C22 C23 C26 10(2) . . . . ?
C60 C58 C59 C20 3(2) . . . . ?
C61 C53 C54 O6 54.3(17) . . . . ?
C61 C53 C54 C57 -132.2(16) . . . . ?
C62 C53 C54 O6 164.5(12) . . . . ?
C62 C53 C54 C57 -22(2) . . . . ?
C63 C52 C53 C54 158.2(12) . . . . ?
C63 C52 C53 C61 38.0(18) . . . . ?
C63 C52 C53 C62 -82.0(17) . . . . ?
C63 C64 C65 C50 -7(2) . . . . ?
C63 C64 C65 C66 -178.5(14) . . . . ?
C64 C65 C66 C67 -178.6(13) . . . . ?
C65 C50 C51 C52 -1(2) . . . . ?
C65 C66 C67 C48 -8(2) . . . . ?
C67 C48 C49 C50 -2(2) . . . . ?
C68 C47 C48 C49 -83.1(17) . . . . ?
C68 C47 C48 C67 97.3(14) . . . . ?
C69 C47 C48 C49 144.9(17) . . . . ?
C69 C47 C48 C67 -35(2) . . . . ?
C70 C38 C39 C40 -0.6(18) . . . . ?
C70 C42 C43 O5 175.3(10) . . . . ?
C70 C42 C43 C46 -7(2) . . . . ?
C71 C33 C34 O4 169.4(13) . . . . ?
C71 C33 C34 C37 -5(2) . . . . ?
C72 C33 C34 O4 39.1(15) . . . . ?
C72 C33 C34 C37 -135.7(16) . . . . ?
C73 C32 C33 C34 169.2(15) . . . . ?
C73 C32 C33 C71 -70(2) . . . . ?
C73 C32 C33 C72 56.5(19) . . . . ?
C73 C74 C75 C30 1(2) . . . . ?
C73 C74 C75 C76 -177.3(14) . . . . ?
C74 C75 C76 C77 176.3(15) . . . . ?
C75 C30 C31 C32 0(2) . . . . ?
C75 C76 C77 C28 5(2) . . . . ?
C77 C28 C29 C30 6(2) . . . . ?
C78 C27 C28 C29 -99(2) . . . . ?
C78 C27 C28 C77 71(2) . . . . ?
C79 C27 C28 C29 140.0(15) . . . . ?
C79 C27 C28 C77 -50.0(19) . . . . ?
C80 C15 C16 O2 -25(2) . . . . ?
C80 C15 C16 C19 160(2) . . . . ?
C81 C15 C16 O2 -145.7(16) . . . . ?
C81 C15 C16 C19 40(3) . . . . ?
C82 C14 C15 C16 173.1(12) . . . . ?
C82 C14 C15 C80 -68.4(18) . . . . ?
C82 C14 C15 C81 54.9(18) . . . . ?
C82 C83 C84 C12 12(2) . . . . ?
C82 C83 C84 C85 -172.8(15) . . . . ?
C83 C84 C85 C86 -172.0(14) . . . . ?
C84 C12 C13 C14 -2(2) . . . . ?
C84 C85 C86 C10 -5(2) . . . . ?
C86 C10 C11 C12 -4(2) . . . . ?
C87 C9 C10 C11 -118.2(16) . . . . ?
C87 C9 C10 C86 63.5(17) . . . . ?
C88 C9 C10 C11 124.1(15) . . . . ?
C88 C9 C10 C86 -54.1(18) . . . . ?
O7 C89 C90 C91 2.0(17) . . . . ?
O7 C89 C124 C123 76.1(15) . . . . ?
O7 C89 C124 C125 -50.3(17) . . . . ?
O7 C89 C124 C126 -161.4(12) . . . . ?
O7 C92 C93 C94 -178.7(10) . . . . ?
O7 C92 C93 C153 6.2(15) . . . . ?
O8 C96 C99 C98 -7.1(13) . . . . ?
O8 C97 C98 C99 -4.7(16) . . . . ?
O8 C97 C100 C101 -69.5(16) . . . . ?
O8 C97 C100 C171 49.7(16) . . . . ?
O8 C97 C100 C172 172.5(14) . . . . ?
O9 C107 C110 C109 0.4(18) . . . . ?
O9 C108 C109 C110 1.2(14) . . . . ?
O9 C108 C111 C112 173.2(11) . . . . ?
O9 C108 C111 C163 -4.2(16) . . . . ?
O10 C114 C117 C116 7.3(15) . . . . ?
O10 C115 C116 C117 3.2(16) . . . . ?
O10 C115 C118 C119 -80.4(15) . . . . ?
O10 C115 C118 C132 35.9(17) . . . . ?
O10 C115 C118 C133 163.0(12) . . . . ?
O11 C136 C139 C138 1.5(18) . . . . ?
O11 C137 C138 C139 8.3(17) . . . . ?
O11 C137 C140 C141 -95.9(17) . . . . ?
O11 C137 C140 C161 28(2) . . . . ?
O11 C137 C140 C162 145.5(13) . . . . ?
O12 C147 C150 C149 3.8(15) . . . . ?
O12 C148 C149 C150 11.1(16) . . . . ?
O12 C148 C151 C152 -9.4(18) . . . . ?
O12 C148 C151 C153 169.1(10) . . . . ?
C89 O7 C92 C91 -1.3(14) . . . . ?
C89 O7 C92 C93 -176.1(10) . . . . ?
C89 C90 C91 C92 -2.6(16) . . . . ?
C90 C89 C124 C123 -105(2) . . . . ?
C90 C89 C124 C125 129(2) . . . . ?
C90 C89 C124 C126 18(2) . . . . ?
C90 C91 C92 O7 2.3(15) . . . . ?
C90 C91 C92 C93 176.2(12) . . . . ?
C91 C92 C93 C94 7.4(19) . . . . ?
C91 C92 C93 C153 -167.7(13) . . . . ?
C92 O7 C89 C90 -0.6(15) . . . . ?
C92 O7 C89 C124 178.6(11) . . . . ?
C92 C93 C94 C95 -175.8(10) . . . . ?
C92 C93 C153 C151 175.7(10) . . . . ?
C93 C94 C95 C96 176.1(10) . . . . ?
C93 C94 C95 C152 1.8(16) . . . . ?
C94 C93 C153 C151 0.6(16) . . . . ?
C94 C95 C96 O8 -172.5(10) . . . . ?
C94 C95 C96 C99 1.0(17) . . . . ?
C94 C95 C152 C151 -2.9(16) . . . . ?
C95 C96 C99 C98 179.2(10) . . . . ?
C96 O8 C97 C98 0.3(14) . . . . ?
C96 O8 C97 C100 -178.7(11) . . . . ?
C96 C95 C152 C151 -177.4(11) . . . . ?
C97 O8 C96 C95 178.7(9) . . . . ?
C97 O8 C96 C99 4.5(12) . . . . ?
C97 C98 C99 C96 6.8(14) . . . . ?
C97 C100 C101 C102 -36.7(19) . . . . ?
C97 C100 C101 C170 147.1(15) . . . . ?
C98 C97 C100 C101 111.8(18) . . . . ?
C98 C97 C100 C171 -129.0(17) . . . . ?
C98 C97 C100 C172 -6(3) . . . . ?
C100 C97 C98 C99 174.0(14) . . . . ?
C100 C101 C102 C103 -179.3(12) . . . . ?
C100 C101 C170 C169 -179.4(15) . . . . ?
C101 C102 C103 C104 -174.3(12) . . . . ?
C101 C102 C103 C168 2.4(18) . . . . ?
C102 C101 C170 C169 4(2) . . . . ?
C102 C103 C104 C105 177.7(12) . . . . ?
C102 C103 C168 C167 -174.7(12) . . . . ?
C102 C103 C168 C169 -3.1(18) . . . . ?
C103 C104 C105 C106 -179.0(11) . . . . ?
C103 C104 C105 C166 -4.8(19) . . . . ?
C103 C168 C169 C170 5(2) . . . . ?
C104 C103 C168 C167 2.1(18) . . . . ?
C104 C103 C168 C169 173.8(12) . . . . ?
C104 C105 C106 C107 23.5(17) . . . . ?
C104 C105 C106 C164 -99.2(15) . . . . ?
C104 C105 C106 C165 142.7(12) . . . . ?
C104 C105 C166 C167 6(2) . . . . ?
C105 C106 C107 O9 78.0(13) . . . . ?
C105 C106 C107 C110 -101.2(19) . . . . ?
C105 C166 C167 C168 -3(2) . . . . ?
C106 C105 C166 C167 179.9(13) . . . . ?
C106 C107 C110 C109 179.5(14) . . . . ?
C107 O9 C108 C109 -1.0(13) . . . . ?
C107 O9 C108 C111 -172.5(10) . . . . ?
C108 O9 C107 C106 -179.0(10) . . . . ?
C108 O9 C107 C110 0.4(14) . . . . ?
C108 C109 C110 C107 -0.9(16) . . . . ?
C108 C111 C112 C113 179.1(11) . . . . ?
C108 C111 C163 C135 179.1(11) . . . . ?
C109 C108 C111 C112 3(2) . . . . ?
C109 C108 C111 C163 -174.8(12) . . . . ?
C111 C108 C109 C110 172.0(11) . . . . ?
C111 C112 C113 C114 176.4(11) . . . . ?
C111 C112 C113 C134 7(2) . . . . ?
C112 C111 C163 C135 1.4(16) . . . . ?
C112 C113 C114 O10 -172.2(10) . . . . ?
C112 C113 C114 C117 18(2) . . . . ?
C112 C113 C134 C135 -7.1(17) . . . . ?
C113 C114 C117 C116 177.5(13) . . . . ?
C113 C134 C135 C136 -177.6(10) . . . . ?
C113 C134 C135 C163 5.1(17) . . . . ?
C114 O10 C115 C116 0.9(14) . . . . ?
C114 O10 C115 C118 -176.2(11) . . . . ?
C114 C113 C134 C135 -176.4(10) . . . . ?
C115 O10 C114 C113 -177.9(9) . . . . ?
C115 O10 C114 C117 -5.6(14) . . . . ?
C115 C116 C117 C114 -6.6(17) . . . . ?
C115 C118 C119 C120 -11(2) . . . . ?
C115 C118 C119 C131 164.6(16) . . . . ?
C116 C115 C118 C119 104(2) . . . . ?
C116 C115 C118 C132 -140.1(19) . . . . ?
C116 C115 C118 C133 -13(2) . . . . ?
C118 C115 C116 C117 179.4(15) . . . . ?
C118 C119 C120 C121 -174.4(13) . . . . ?
C118 C119 C131 C130 174.3(13) . . . . ?
C119 C120 C121 C122 176.0(14) . . . . ?
C119 C120 C121 C129 -6(2) . . . . ?
C120 C119 C131 C130 -10(3) . . . . ?
C120 C121 C122 C123 179.1(14) . . . . ?
C120 C121 C129 C128 -177.0(13) . . . . ?
C120 C121 C129 C130 2(2) . . . . ?
C121 C122 C123 C124 176.3(13) . . . . ?
C121 C122 C123 C127 -2(2) . . . . ?
C121 C129 C130 C131 -2(2) . . . . ?
C122 C121 C129 C128 1(2) . . . . ?
C122 C121 C129 C130 -179.6(14) . . . . ?
C122 C123 C124 C89 10(2) . . . . ?
C122 C123 C124 C125 135.2(16) . . . . ?
C122 C123 C124 C126 -105.4(17) . . . . ?
C122 C123 C127 C128 1(2) . . . . ?
C123 C127 C128 C129 1(2) . . . . ?
C124 C89 C90 C91 -177.1(15) . . . . ?
C124 C123 C127 C128 -177.1(12) . . . . ?
C127 C123 C124 C89 -171.6(12) . . . . ?
C127 C123 C124 C125 -46.5(16) . . . . ?
C127 C123 C124 C126 72.9(16) . . . . ?
C127 C128 C129 C121 -2(2) . . . . ?
C127 C128 C129 C130 178.9(15) . . . . ?
C128 C129 C130 C131 176.9(14) . . . . ?
C129 C121 C122 C123 1(2) . . . . ?
C129 C130 C131 C119 6(2) . . . . ?
C131 C119 C120 C121 10(2) . . . . ?
C132 C118 C119 C120 -128.9(16) . . . . ?
C132 C118 C119 C131 46.8(19) . . . . ?
C133 C118 C119 C120 109.4(16) . . . . ?
C133 C118 C119 C131 -74.8(18) . . . . ?
C134 C113 C114 O10 -2.2(15) . . . . ?
C134 C113 C114 C117 -172.4(14) . . . . ?
C134 C135 C136 O11 -167.4(10) . . . . ?
C134 C135 C136 C139 5(3) . . . . ?
C134 C135 C163 C111 -2.5(18) . . . . ?
C135 C136 C139 C138 -170.9(16) . . . . ?
C136 O11 C137 C138 -7.6(16) . . . . ?
C136 O11 C137 C140 176.7(13) . . . . ?
C136 C135 C163 C111 -179.6(11) . . . . ?
C137 O11 C136 C135 178.8(11) . . . . ?
C137 O11 C136 C139 3.7(15) . . . . ?
C137 C138 C139 C136 -5.9(19) . . . . ?
C137 C140 C141 C142 7(2) . . . . ?
C137 C140 C141 C160 -176.1(15) . . . . ?
C138 C137 C140 C141 89(2) . . . . ?
C138 C137 C140 C161 -146.6(19) . . . . ?
C138 C137 C140 C162 -29(2) . . . . ?
C140 C137 C138 C139 -176.9(18) . . . . ?
C140 C141 C142 C143 179.3(13) . . . . ?
C140 C141 C160 C159 -175.6(14) . . . . ?
C141 C142 C143 C144 -178.2(13) . . . . ?
C141 C142 C143 C158 -1.0(18) . . . . ?
C142 C141 C160 C159 1(2) . . . . ?
C142 C143 C144 C145 176.4(13) . . . . ?
C142 C143 C158 C157 -175.7(11) . . . . ?
C142 C143 C158 C159 -4.1(19) . . . . ?
C143 C144 C145 C146 177.8(12) . . . . ?
C143 C144 C145 C156 -1(2) . . . . ?
C143 C158 C159 C160 8(2) . . . . ?
C144 C143 C158 C157 1.5(18) . . . . ?
C144 C143 C158 C159 173.1(14) . . . . ?
C144 C145 C146 C147 -3.0(19) . . . . ?
C144 C145 C146 C154 -124.8(15) . . . . ?
C144 C145 C146 C155 114.6(15) . . . . ?
C144 C145 C156 C157 2(2) . . . . ?
C145 C146 C147 O12 93.5(15) . . . . ?
C145 C146 C147 C150 -85(2) . . . . ?
C145 C156 C157 C158 -1(3) . . . . ?
C146 C145 C156 C157 -177.2(16) . . . . ?
C146 C147 C150 C149 -177.7(16) . . . . ?
C147 O12 C148 C149 -8.8(14) . . . . ?
C147 O12 C148 C151 -176.2(11) . . . . ?
C148 O12 C147 C146 -175.6(13) . . . . ?
C148 O12 C147 C150 3.1(13) . . . . ?
C148 C149 C150 C147 -9.6(17) . . . . ?
C148 C151 C152 C95 -178.6(11) . . . . ?
C148 C151 C153 C93 179.7(10) . . . . ?
C149 C148 C151 C152 -171.1(16) . . . . ?
C149 C148 C151 C153 7(2) . . . . ?
C151 C148 C149 C150 174.0(16) . . . . ?
C152 C95 C96 O8 1.5(15) . . . . ?
C152 C95 C96 C99 175.1(10) . . . . ?
C152 C151 C153 C93 -1.8(18) . . . . ?
C153 C93 C94 C95 -0.8(17) . . . . ?
C153 C151 C152 C95 3.1(19) . . . . ?
C154 C146 C147 O12 -146.6(13) . . . . ?
C154 C146 C147 C150 35(2) . . . . ?
C155 C146 C147 O12 -21(2) . . . . ?
C155 C146 C147 C150 160.6(17) . . . . ?
C156 C145 C146 C147 175.9(13) . . . . ?
C156 C145 C146 C154 54.2(18) . . . . ?
C156 C145 C146 C155 -66.5(17) . . . . ?
C156 C157 C158 C143 -1(2) . . . . ?
C156 C157 C158 C159 -172.8(16) . . . . ?
C157 C158 C159 C160 178.6(14) . . . . ?
C158 C143 C144 C145 0(2) . . . . ?
C158 C159 C160 C141 -6(2) . . . . ?
C160 C141 C142 C143 2(2) . . . . ?
C161 C140 C141 C142 -118.0(14) . . . . ?
C161 C140 C141 C160 59.0(19) . . . . ?
C162 C140 C141 C142 122.8(15) . . . . ?
C162 C140 C141 C160 -60(2) . . . . ?
C163 C111 C112 C113 -3.4(17) . . . . ?
C163 C135 C136 O11 9.9(17) . . . . ?
C163 C135 C136 C139 -178.0(19) . . . . ?
C164 C106 C107 O9 -165.8(12) . . . . ?
C164 C106 C107 C110 15(2) . . . . ?
C165 C106 C107 O9 -41.5(15) . . . . ?
C165 C106 C107 C110 139.3(16) . . . . ?
C166 C105 C106 C107 -150.7(13) . . . . ?
C166 C105 C106 C164 86.6(15) . . . . ?
C166 C105 C106 C165 -31.5(16) . . . . ?
C166 C167 C168 C103 -1(2) . . . . ?
C166 C167 C168 C169 -172.4(14) . . . . ?
C167 C168 C169 C170 175.9(15) . . . . ?
C168 C103 C104 C105 1.0(18) . . . . ?
C168 C169 C170 C101 -5(3) . . . . ?
C170 C101 C102 C103 -3(2) . . . . ?
C171 C100 C101 C102 -159.7(12) . . . . ?
C171 C100 C101 C170 24(2) . . . . ?
C172 C100 C101 C102 87.1(19) . . . . ?
C172 C100 C101 C170 -89(2) . . . . ?
O13 C173 C174 C175 11.7(17) . . . . ?
O13 C173 C174 C181 -167.8(11) . . . . ?
C173 C174 C175 C176 -179.5(10) . . . . ?
C173 C174 C181 C179 179.5(9) . . . . ?
C174 C175 C176 C178 0.0 . . . . ?
C174 C175 C176 C177 -178.3(10) . . . . ?
C175 C174 C181 C179 0.0 . . . . ?
C175 C176 C178 C179 0.0 . . . . ?
C175 C176 C177 O14 175.3(12) . . . . ?
C176 C178 C179 C181 0.0 . . . . ?
C176 C178 C179 C180 -178.1(15) . . . . ?
C178 C176 C177 O14 -3.0(18) . . . . ?
C178 C179 C181 C174 0.0 . . . . ?
C178 C179 C180 O15 -175(2) . . . . ?
C181 C174 C175 C176 0.0 . . . . ?
C181 C179 C180 O15 7(3) . . . . ?
C177 C176 C178 C179 178.3(10) . . . . ?
C180 C179 C181 C174 178.1(15) . . . . ?
O16 C182 C183 C184 -173.9(15) . . . . ?
O16 C182 C183 C190 7(2) . . . . ?
C182 C183 C184 C185 179.4(12) . . . . ?
C182 C183 C190 C188 175.7(13) . . . . ?
C183 C184 C185 C186 -178.2(11) . . . . ?
C183 C184 C185 C187 4.4(19) . . . . ?
C184 C183 C190 C188 -3.5(19) . . . . ?
C184 C185 C186 O17 0(2) . . . . ?
C184 C185 C187 C188 -3.3(17) . . . . ?
C185 C187 C188 C189 -179.7(12) . . . . ?
C185 C187 C188 C190 -1.3(18) . . . . ?
C186 C185 C187 C188 179.2(11) . . . . ?
C187 C185 C186 O17 177.8(13) . . . . ?
C187 C188 C189 O18 -16(2) . . . . ?
C187 C188 C190 C183 5(2) . . . . ?
C189 C188 C190 C183 -176.9(13) . . . . ?
C190 C183 C184 C185 -1.3(17) . . . . ?
C190 C188 C189 O18 166.1(15) . . . . ?
O19 C191 C192 C193 -176.2(15) . . . . ?
O19 C191 C192 C199 5(2) . . . . ?
C191 C192 C193 C194 -179.4(12) . . . . ?
C191 C192 C199 C197 -179.6(13) . . . . ?
C192 C193 C194 C195 -177.7(11) . . . . ?
C192 C193 C194 C196 0.4(19) . . . . ?
C193 C192 C199 C197 1(2) . . . . ?
C193 C194 C195 O20 3.7(19) . . . . ?
C193 C194 C196 C197 -1.2(19) . . . . ?
C194 C196 C197 C198 180.0(12) . . . . ?
C194 C196 C197 C199 2.1(18) . . . . ?
C195 C194 C196 C197 176.9(11) . . . . ?
C196 C194 C195 O20 -174.6(13) . . . . ?
C196 C197 C198 O21 -5(2) . . . . ?
C196 C197 C199 C192 -2(2) . . . . ?
C198 C197 C199 C192 -179.8(14) . . . . ?
C199 C192 C193 C194 -0.3(18) . . . . ?
C199 C197 C198 O21 173.0(17) . . . . ?
O22 C200 C201 C207 -5(2) . . . . ?
O22 C200 C201 C202 175.9(16) . . . . ?
C200 C201 C207 C206 -178.8(11) . . . . ?
C200 C201 C202 C203 178.8(11) . . . . ?
C201 C207 C206 C205 0.0 . . . . ?
C201 C207 C206 C208 -176.7(10) . . . . ?
C207 C201 C202 C203 0.0 . . . . ?
C207 C206 C205 C203 0.0 . . . . ?
C207 C206 C208 O209 -175.0(12) . . . . ?
C206 C205 C203 C202 0.0 . . . . ?
C206 C205 C203 C204 -179.3(10) . . . . ?
C205 C206 C208 O209 8.4(18) . . . . ?
C205 C203 C202 C201 0.0 . . . . ?
C205 C203 C204 O23 174.5(14) . . . . ?
C202 C201 C207 C206 0.0 . . . . ?
C202 C203 C204 O23 -5(2) . . . . ?
C204 C203 C202 C201 179.3(9) . . . . ?
C208 C206 C205 C203 176.5(10) . . . . ?

_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 -0.036 0.419 0.407 354.2 73.2 ?
2 -0.036 0.581 0.907 354.2 73.1 ?
3 0.214 -0.616 0.158 428.8 74.5 ?
4 0.214 -0.327 0.658 428.8 74.5 ?
5 0.303 0.104 0.505 10.0 3.1 ?
6 0.303 0.896 0.005 10.0 3.1 ?
7 0.464 0.081 0.907 354.2 73.1 ?
8 0.464 0.919 0.407 354.2 73.2 ?
9 0.714 -0.827 0.658 428.8 74.5 ?
10 0.714 -0.116 0.158 428.8 74.5 ?
11 0.803 0.396 0.005 10.0 3.1 ?
12 0.803 0.604 0.505 10.0 3.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
