# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_210407fs_0m
_database_code_depnum_ccdc_archive 'CCDC 2116328'
loop_
_audit_author_name
_audit_author_address
'Shuai Fang'
;zhejiang u
China
;
_audit_update_record             
;
2021-10-18 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C H Cl3), C105 H96 O12'
_chemical_formula_sum            'C108 H99 Cl9 O12'
_chemical_formula_weight         1907.92
_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 0.0148 0.0070 '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 0.0412 0.0250 '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                   14.9569(4)
_cell_length_b                   17.9039(5)
_cell_length_c                   22.5745(6)
_cell_angle_alpha                69.100(2)
_cell_angle_beta                 74.702(2)
_cell_angle_gamma                88.173(2)
_cell_volume                     5434.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.837
_cell_measurement_theta_min      2.826
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1464 before and 0.0849 after correction. The Ratio of minimum to maximum transmission is 0.6775. 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    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64089
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.987
_diffrn_reflns_theta_min         3.316
_diffrn_ambient_temperature      172.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14000
_reflns_number_total             20496
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         20496
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.1124
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2558
_refine_ls_wR_factor_ref         0.2719
_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
 Cl4-C2 = Cl5-C2 = Cl6-C2 = Cl9-C3 = Cl7-C3 = Cl8-C3 = Cl2-C1 = Cl1-C1 = Cl3-C1
 1.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim Cl3 \\sim Cl1 \\sim Cl2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C3 \\sim Cl8 \\sim Cl9 \\sim Cl7: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C2 \\sim Cl6 \\sim Cl5 \\sim Cl4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C25(H25A,H25B), C34(H34A,H34B), C43(H43A,H43B), C57(H57A,
 H57B), C66(H66A,H66B), C75(H75A,H75B), C93(H93A,H93B), C102(H10D,H10E)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17), C19(H19), C22(H22),
 C23(H23), C29(H29), C33(H33), C38(H38), C42(H42), C45(H45), C46(H46), C48(H48),
  C49(H49), C51(H51), C54(H54), C55(H55), C61(H61), C65(H65), C70(H70),
 C74(H74), C77(H77), C78(H78), C80(H80), C81(H81), C83(H83), C84(H84), C85(H85),
  C86(H86), C87(H87), C90(H90), C91(H91), C97(H97), C101(H101), C103(H103),
 C104(H104), C105(H105), C106(H106), C107(H107)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C37(H37A,H37B,
 H37C), C41(H41A,H41B,H41C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C69(H69A,
 H69B,H69C), C73(H73A,H73B,H73C), C96(H96A,H96B,H96C), C100(H10A,H10B,H10C),
 C108(H10F,H10G,H10H)
;
_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 0.4966(6) 0.9692(4) 0.7819(4) 0.423(5) Uani 1 1 d D U . . .
Cl2 Cl 0.6688(10) 0.9614(7) 0.8296(5) 0.507(6) Uani 1 1 d D U . . .
Cl3 Cl 0.5238(13) 1.0109(7) 0.9048(7) 0.644(9) Uani 1 1 d D U . . .
C1 C 0.5393(16) 0.9489(19) 0.8537(12) 0.485(9) Uani 1 1 d D U . . .
H1 H 0.519847 0.892000 0.883472 0.582 Uiso 1 1 calc R . . . .
Cl4 Cl 1.2024(7) 0.1829(5) 0.8401(4) 0.377(4) Uani 1 1 d D U . . .
Cl5 Cl 1.1011(7) 0.2722(6) 0.9084(4) 0.428(5) Uani 1 1 d D U . . .
Cl6 Cl 1.0186(7) 0.1664(6) 0.8669(5) 0.453(5) Uani 1 1 d D U . . .
C2 C 1.1012(14) 0.2464(12) 0.8434(10) 0.366(7) Uani 1 1 d D U . . .
H2 H 1.101940 0.291848 0.801575 0.440 Uiso 1 1 calc R . . . .
Cl7 Cl 0.5921(5) 0.7344(5) 0.7070(4) 0.385(4) Uani 1 1 d D U . . .
Cl8 Cl 0.6908(8) 0.7094(6) 0.5982(7) 0.517(6) Uani 1 1 d D U . . .
Cl9 Cl 0.7036(6) 0.5915(5) 0.7267(6) 0.459(5) Uani 1 1 d D U . . .
C3 C 0.6245(16) 0.6514(12) 0.6828(10) 0.440(8) Uani 1 1 d D U . . .
H3 H 0.569886 0.618729 0.684910 0.528 Uiso 1 1 calc R . . . .
O1 O 0.9446(2) 0.49013(18) 0.23085(14) 0.0490(7) Uani 1 1 d . . . . .
O2 O 0.8317(2) 0.71867(18) 0.34110(17) 0.0543(8) Uani 1 1 d . . . . .
O3 O 0.6486(4) 0.1437(3) 0.9482(3) 0.1195(19) Uani 1 1 d . . . . .
O4 O 0.4548(3) 0.2935(3) 1.1128(2) 0.0768(11) Uani 1 1 d . . . . .
O5 O 0.8266(3) 0.2615(2) 1.09071(18) 0.0699(10) Uani 1 1 d . . . . .
O6 O 0.6503(3) 0.5422(2) 1.05771(17) 0.0668(9) Uani 1 1 d . . . . .
O7 O 0.6285(3) 1.1165(2) 0.48737(18) 0.0702(10) Uani 1 1 d . . . . .
O8 O 0.4369(2) 1.18790(19) 0.70298(16) 0.0571(8) Uani 1 1 d . . . . .
O9 O 0.2771(3) 1.1130(2) 0.53663(17) 0.0723(10) Uani 1 1 d . . . . .
O10 O 0.1762(3) 0.9185(2) 0.79930(16) 0.0671(9) Uani 1 1 d . . . . .
O11 O 1.1434(2) 0.49075(18) 0.47663(16) 0.0570(8) Uani 1 1 d . . . . .
O12 O 1.1910(3) 0.7024(3) 0.22251(18) 0.0893(13) Uani 1 1 d . . . . .
C4 C 0.9129(3) 0.5439(2) 0.26161(19) 0.0417(9) Uani 1 1 d . . . . .
C5 C 0.9798(3) 0.5824(3) 0.2748(2) 0.0461(10) Uani 1 1 d . . . . .
C6 C 0.9528(3) 0.6404(3) 0.3016(2) 0.0475(10) Uani 1 1 d . . . . .
H6 H 0.998098 0.668249 0.310015 0.057 Uiso 1 1 calc R . . . .
C7 C 0.8610(3) 0.6589(2) 0.3164(2) 0.0425(9) Uani 1 1 d . . . . .
C8 C 0.9011(4) 0.7696(3) 0.3432(3) 0.0698(15) Uani 1 1 d . . . . .
H8A H 0.945119 0.792348 0.299491 0.105 Uiso 1 1 calc GR . . . .
H8B H 0.934232 0.738463 0.375134 0.105 Uiso 1 1 calc GR . . . .
H8C H 0.871692 0.812994 0.356389 0.105 Uiso 1 1 calc GR . . . .
C9 C 0.7930(3) 0.6165(2) 0.30811(18) 0.0383(8) Uani 1 1 d . . . . .
C10 C 0.8210(3) 0.5591(2) 0.27951(18) 0.0387(9) Uani 1 1 d . . . . .
H10 H 0.775577 0.529963 0.272284 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6919(3) 0.6336(3) 0.32629(19) 0.0419(9) Uani 1 1 d . . . . .
H11A H 0.657085 0.604044 0.308855 0.050 Uiso 1 1 calc R . . . .
H11B H 0.686748 0.691479 0.303494 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6444(3) 0.6124(2) 0.39911(18) 0.0358(8) Uani 1 1 d . . . . .
C13 C 0.6876(3) 0.5798(2) 0.44886(19) 0.0413(9) Uani 1 1 d . . . . .
H13 H 0.750108 0.565946 0.438186 0.050 Uiso 1 1 calc R . . . .
C14 C 0.6416(3) 0.5668(2) 0.5140(2) 0.0417(9) Uani 1 1 d . . . . .
H14 H 0.673390 0.545537 0.547128 0.050 Uiso 1 1 calc R . . . .
C15 C 0.5494(3) 0.5848(2) 0.53130(18) 0.0370(8) Uani 1 1 d . . . . .
C16 C 0.5047(3) 0.6152(2) 0.48154(19) 0.0393(9) Uani 1 1 d . . . . .
H16 H 0.441492 0.627180 0.492124 0.047 Uiso 1 1 calc R . . . .
C17 C 0.5521(3) 0.6280(2) 0.41674(19) 0.0381(8) Uani 1 1 d . . . . .
H17 H 0.520197 0.648059 0.383556 0.046 Uiso 1 1 calc R . . . .
C18 C 0.4998(3) 0.5744(2) 0.59977(19) 0.0387(8) Uani 1 1 d . . . . .
C19 C 0.5095(3) 0.5078(2) 0.65364(19) 0.0397(9) Uani 1 1 d . . . . .
H19 H 0.551728 0.469236 0.646291 0.048 Uiso 1 1 calc R . . . .
C20 C 0.4584(3) 0.4972(2) 0.71789(18) 0.0376(8) Uani 1 1 d . . . . .
C21 C 0.4641(3) 0.4224(2) 0.7734(2) 0.0429(9) Uani 1 1 d . . . . .
C22 C 0.3848(3) 0.3819(3) 0.8207(2) 0.0482(10) Uani 1 1 d . . . . .
H22 H 0.326351 0.403628 0.819142 0.058 Uiso 1 1 calc R . . . .
C23 C 0.3891(4) 0.3099(3) 0.8704(2) 0.0556(12) Uani 1 1 d . . . . .
H23 H 0.333528 0.282759 0.902046 0.067 Uiso 1 1 calc R . . . .
C24 C 0.4733(4) 0.2771(3) 0.8746(2) 0.0579(13) Uani 1 1 d . . . . .
C25 C 0.4773(5) 0.1981(3) 0.9295(3) 0.0774(18) Uani 1 1 d . . . . .
H25A H 0.413837 0.171911 0.950966 0.093 Uiso 1 1 calc R . . . .
H25B H 0.515874 0.162191 0.910263 0.093 Uiso 1 1 calc R . . . .
C26 C 0.5175(4) 0.2096(3) 0.9813(2) 0.0589(13) Uani 1 1 d . . . . .
C27 C 0.6030(5) 0.1839(3) 0.9877(3) 0.0748(16) Uani 1 1 d . . . . .
C28 C 0.7195(11) 0.0924(9) 0.9686(6) 0.241(9) Uani 1 1 d . . . . .
H28A H 0.741550 0.063674 0.938327 0.362 Uiso 1 1 calc GR . . . .
H28B H 0.693700 0.053726 1.013281 0.362 Uiso 1 1 calc GR . . . .
H28C H 0.771433 0.124948 0.967916 0.362 Uiso 1 1 calc GR . . . .
C29 C 0.6390(4) 0.1965(3) 1.0348(3) 0.0699(14) Uani 1 1 d . . . . .
H29 H 0.698659 0.178995 1.038400 0.084 Uiso 1 1 calc R . . . .
C30 C 0.5909(3) 0.2334(3) 1.0759(2) 0.0517(11) Uani 1 1 d . . . . .
C31 C 0.5025(3) 0.2568(3) 1.0704(2) 0.0553(11) Uani 1 1 d . . . . .
C32 C 0.3593(4) 0.3065(6) 1.1155(4) 0.115(3) Uani 1 1 d . . . . .
H32A H 0.354473 0.343481 1.072581 0.172 Uiso 1 1 calc GR . . . .
H32B H 0.332827 0.329580 1.149203 0.172 Uiso 1 1 calc GR . . . .
H32C H 0.325222 0.255324 1.126687 0.172 Uiso 1 1 calc GR . . . .
C33 C 0.4668(4) 0.2436(3) 1.0238(2) 0.0587(12) Uani 1 1 d . . . . .
H33 H 0.405957 0.258574 1.021368 0.070 Uiso 1 1 calc R . . . .
C34 C 0.6322(4) 0.2474(3) 1.1254(2) 0.0562(12) Uani 1 1 d . . . . .
H34A H 0.673243 0.203971 1.139554 0.067 Uiso 1 1 calc R . . . .
H34B H 0.581460 0.244705 1.164612 0.067 Uiso 1 1 calc R . . . .
C35 C 0.6877(3) 0.3276(3) 1.0989(2) 0.0510(11) Uani 1 1 d . . . . .
C36 C 0.7837(4) 0.3332(3) 1.0840(2) 0.0548(11) Uani 1 1 d . . . . .
C37 C 0.9234(4) 0.2652(4) 1.0897(4) 0.094(2) Uani 1 1 d . . . . .
H37A H 0.959255 0.302374 1.046680 0.141 Uiso 1 1 calc GR . . . .
H37B H 0.946775 0.211762 1.097492 0.141 Uiso 1 1 calc GR . . . .
H37C H 0.929779 0.284056 1.124260 0.141 Uiso 1 1 calc GR . . . .
C38 C 0.8328(4) 0.4068(3) 1.0638(2) 0.0573(12) Uani 1 1 d . . . . .
H38 H 0.898576 0.409076 1.055246 0.069 Uiso 1 1 calc R . . . .
C39 C 0.7866(4) 0.4770(3) 1.0559(2) 0.0555(12) Uani 1 1 d . . . . .
C40 C 0.6916(4) 0.4712(3) 1.0681(2) 0.0527(11) Uani 1 1 d . . . . .
C41 C 0.5512(4) 0.5389(3) 1.0746(3) 0.0774(16) Uani 1 1 d . . . . .
H41A H 0.529093 0.517119 1.046454 0.116 Uiso 1 1 calc GR . . . .
H41B H 0.530252 0.592929 1.068112 0.116 Uiso 1 1 calc GR . . . .
H41C H 0.526254 0.504251 1.120832 0.116 Uiso 1 1 calc GR . . . .
C42 C 0.6422(3) 0.3976(3) 1.0912(2) 0.0514(11) Uani 1 1 d . . . . .
H42 H 0.576249 0.395115 1.101850 0.062 Uiso 1 1 calc R . . . .
C43 C 0.8406(4) 0.5565(3) 1.0304(2) 0.0606(13) Uani 1 1 d . . . . .
H43A H 0.901557 0.548015 1.040294 0.073 Uiso 1 1 calc R . . . .
H43B H 0.806692 0.590664 1.053784 0.073 Uiso 1 1 calc R . . . .
C44 C 0.8564(3) 0.6003(3) 0.9566(2) 0.0492(10) Uani 1 1 d . . . . .
C45 C 0.8577(3) 0.6835(3) 0.9299(2) 0.0520(11) Uani 1 1 d . . . . .
H45 H 0.846492 0.713130 0.958325 0.062 Uiso 1 1 calc R . . . .
C46 C 0.8750(3) 0.7237(3) 0.8626(2) 0.0488(10) Uani 1 1 d . . . . .
H46 H 0.876980 0.780540 0.845488 0.059 Uiso 1 1 calc R . . . .
C47 C 0.8895(3) 0.6820(2) 0.81948(19) 0.0398(9) Uani 1 1 d . . . . .
C48 C 0.8872(4) 0.5988(3) 0.8467(2) 0.0536(11) Uani 1 1 d . . . . .
H48 H 0.896709 0.568635 0.818626 0.064 Uiso 1 1 calc R . . . .
C49 C 0.8712(4) 0.5591(3) 0.9141(2) 0.0590(12) Uani 1 1 d . . . . .
H49 H 0.870376 0.502309 0.931356 0.071 Uiso 1 1 calc R . . . .
C50 C 0.9050(3) 0.7248(2) 0.74738(19) 0.0385(8) Uani 1 1 d . . . . .
C51 C 0.8676(3) 0.7982(2) 0.72315(19) 0.0411(9) Uani 1 1 d . . . . .
H51 H 0.830008 0.820055 0.753151 0.049 Uiso 1 1 calc R . . . .
C52 C 0.8845(3) 0.8400(2) 0.65583(19) 0.0380(8) Uani 1 1 d . . . . .
C53 C 0.8450(3) 0.9187(2) 0.63114(19) 0.0389(8) Uani 1 1 d . . . . .
C54 C 0.8976(3) 0.9825(2) 0.5783(2) 0.0443(9) Uani 1 1 d . . . . .
H54 H 0.960127 0.975907 0.558201 0.053 Uiso 1 1 calc R . . . .
C55 C 0.8601(3) 1.0559(2) 0.5543(2) 0.0493(10) Uani 1 1 d . . . . .
H55 H 0.896628 1.098156 0.517350 0.059 Uiso 1 1 calc R . . . .
C56 C 0.7699(3) 1.0675(2) 0.5839(2) 0.0449(10) Uani 1 1 d . . . . .
C57 C 0.7336(3) 1.1495(2) 0.5600(3) 0.0572(12) Uani 1 1 d . . . . .
H57A H 0.759098 1.184246 0.578120 0.069 Uiso 1 1 calc R . . . .
H57B H 0.757619 1.172824 0.511400 0.069 Uiso 1 1 calc R . . . .
C58 C 0.6292(3) 1.1516(2) 0.5778(2) 0.0486(10) Uani 1 1 d . . . . .
C59 C 0.5783(3) 1.1372(2) 0.5388(2) 0.0517(11) Uani 1 1 d . . . . .
C60 C 0.5809(4) 1.1105(4) 0.4423(3) 0.0772(16) Uani 1 1 d . . . . .
H60A H 0.624782 1.098912 0.406481 0.116 Uiso 1 1 calc GR . . . .
H60B H 0.553536 1.161294 0.424208 0.116 Uiso 1 1 calc GR . . . .
H60C H 0.531617 1.067284 0.465245 0.116 Uiso 1 1 calc GR . . . .
C61 C 0.4824(3) 1.1432(2) 0.5540(2) 0.0496(10) Uani 1 1 d . . . . .
H61 H 0.448593 1.134891 0.526447 0.059 Uiso 1 1 calc R . . . .
C62 C 0.4356(3) 1.1610(2) 0.6083(2) 0.0442(9) Uani 1 1 d . . . . .
C63 C 0.4861(3) 1.1725(2) 0.6486(2) 0.0454(10) Uani 1 1 d . . . . .
C64 C 0.4872(4) 1.2116(4) 0.7393(3) 0.0727(15) Uani 1 1 d . . . . .
H64A H 0.525673 1.261001 0.710581 0.109 Uiso 1 1 calc GR . . . .
H64B H 0.527177 1.169130 0.755861 0.109 Uiso 1 1 calc GR . . . .
H64C H 0.443664 1.220889 0.776398 0.109 Uiso 1 1 calc GR . . . .
C65 C 0.5816(3) 1.1683(2) 0.6323(2) 0.0492(10) Uani 1 1 d . . . . .
H65 H 0.615427 1.177343 0.659612 0.059 Uiso 1 1 calc R . . . .
C66 C 0.3313(3) 1.1697(2) 0.6225(2) 0.0490(10) Uani 1 1 d . . . . .
H66A H 0.312010 1.193879 0.656708 0.059 Uiso 1 1 calc R . . . .
H66B H 0.316953 1.206570 0.582034 0.059 Uiso 1 1 calc R . . . .
C67 C 0.2763(3) 1.0905(2) 0.6456(2) 0.0422(9) Uani 1 1 d . . . . .
C68 C 0.2504(3) 1.0627(3) 0.6019(2) 0.0491(10) Uani 1 1 d . . . . .
C69 C 0.2498(8) 1.0885(5) 0.4910(3) 0.136(4) Uani 1 1 d . . . . .
H69A H 0.272111 1.129331 0.446869 0.204 Uiso 1 1 calc GR . . . .
H69B H 0.181904 1.081300 0.503042 0.204 Uiso 1 1 calc GR . . . .
H69C H 0.276469 1.037620 0.491406 0.204 Uiso 1 1 calc GR . . . .
C70 C 0.2002(3) 0.9898(3) 0.6244(2) 0.0497(10) Uani 1 1 d . . . . .
H70 H 0.181932 0.972536 0.593820 0.060 Uiso 1 1 calc R . . . .
C71 C 0.1760(3) 0.9418(2) 0.6901(2) 0.0438(9) Uani 1 1 d . . . . .
C72 C 0.2017(3) 0.9688(3) 0.7346(2) 0.0488(10) Uani 1 1 d . . . . .
C73 C 0.1966(5) 0.9455(4) 0.8460(3) 0.0850(18) Uani 1 1 d . . . . .
H73A H 0.263847 0.957096 0.835078 0.127 Uiso 1 1 calc GR . . . .
H73B H 0.175513 0.903932 0.889939 0.127 Uiso 1 1 calc GR . . . .
H73C H 0.164752 0.994315 0.845509 0.127 Uiso 1 1 calc GR . . . .
C74 C 0.2510(3) 1.0427(3) 0.7117(2) 0.0476(10) Uani 1 1 d . . . . .
H74 H 0.267776 1.060896 0.742287 0.057 Uiso 1 1 calc R . . . .
C75 C 0.1254(3) 0.8601(3) 0.7122(2) 0.0486(10) Uani 1 1 d . . . . .
H75A H 0.089907 0.843996 0.759077 0.058 Uiso 1 1 calc R . . . .
H75B H 0.080671 0.863612 0.686035 0.058 Uiso 1 1 calc R . . . .
C76 C 0.1927(3) 0.7970(2) 0.7039(2) 0.0419(9) Uani 1 1 d . . . . .
C77 C 0.2078(3) 0.7756(2) 0.6494(2) 0.0444(9) Uani 1 1 d . . . . .
H77 H 0.174176 0.799192 0.617784 0.053 Uiso 1 1 calc R . . . .
C78 C 0.2715(3) 0.7200(2) 0.6401(2) 0.0434(9) Uani 1 1 d . . . . .
H78 H 0.281606 0.707000 0.601652 0.052 Uiso 1 1 calc R . . . .
C79 C 0.3207(3) 0.6831(2) 0.68584(19) 0.0375(8) Uani 1 1 d . . . . .
C80 C 0.3054(3) 0.7049(3) 0.7409(2) 0.0456(10) Uani 1 1 d . . . . .
H80 H 0.338119 0.680935 0.773017 0.055 Uiso 1 1 calc R . . . .
C81 C 0.2428(3) 0.7612(3) 0.7490(2) 0.0483(10) Uani 1 1 d . . . . .
H81 H 0.233906 0.775809 0.786575 0.058 Uiso 1 1 calc R . . . .
C82 C 0.3865(3) 0.6221(2) 0.67576(19) 0.0389(8) Uani 1 1 d . . . . .
C83 C 0.4379(3) 0.6304(2) 0.61234(19) 0.0401(9) Uani 1 1 d . . . . .
H83 H 0.430535 0.675691 0.576336 0.048 Uiso 1 1 calc R . . . .
C84 C 0.3976(3) 0.5548(2) 0.72835(19) 0.0397(9) Uani 1 1 d . . . . .
H84 H 0.363165 0.548283 0.771965 0.048 Uiso 1 1 calc R . . . .
C85 C 0.7178(3) 1.0045(2) 0.6368(2) 0.0489(10) Uani 1 1 d . . . . .
H85 H 0.655754 1.011662 0.657473 0.059 Uiso 1 1 calc R . . . .
C86 C 0.7544(3) 0.9313(2) 0.6602(2) 0.0458(10) Uani 1 1 d . . . . .
H86 H 0.717181 0.888934 0.696720 0.055 Uiso 1 1 calc R . . . .
C87 C 0.9386(3) 0.8073(2) 0.61227(19) 0.0377(8) Uani 1 1 d . . . . .
H87 H 0.950469 0.836090 0.566269 0.045 Uiso 1 1 calc R . . . .
C88 C 0.9762(3) 0.7332(2) 0.63421(19) 0.0382(8) Uani 1 1 d . . . . .
C89 C 1.0365(3) 0.7004(2) 0.58674(19) 0.0372(8) Uani 1 1 d . . . . .
C90 C 1.0359(3) 0.7277(2) 0.52041(19) 0.0388(8) Uani 1 1 d . . . . .
H90 H 0.991292 0.763787 0.506242 0.047 Uiso 1 1 calc R . . . .
C91 C 1.0989(3) 0.7034(2) 0.47548(19) 0.0387(8) Uani 1 1 d . . . . .
H91 H 1.096525 0.722601 0.430916 0.046 Uiso 1 1 calc R . . . .
C92 C 1.1661(3) 0.6509(2) 0.4940(2) 0.0381(8) Uani 1 1 d . . . . .
C93 C 1.2430(3) 0.6312(2) 0.4434(2) 0.0401(9) Uani 1 1 d . . . . .
H93A H 1.289843 0.677281 0.420480 0.048 Uiso 1 1 calc R . . . .
H93B H 1.274150 0.584570 0.466624 0.048 Uiso 1 1 calc R . . . .
C94 C 1.2085(3) 0.6125(2) 0.39321(19) 0.0388(8) Uani 1 1 d . . . . .
C95 C 1.1567(3) 0.5405(2) 0.4119(2) 0.0442(9) Uani 1 1 d . . . . .
C96 C 1.0873(5) 0.4184(3) 0.5000(3) 0.0862(19) Uani 1 1 d . . . . .
H96A H 1.115098 0.384764 0.474944 0.129 Uiso 1 1 calc GR . . . .
H96B H 1.024961 0.430611 0.494552 0.129 Uiso 1 1 calc GR . . . .
H96C H 1.083000 0.389906 0.546772 0.129 Uiso 1 1 calc GR . . . .
C97 C 1.1200(3) 0.5233(3) 0.3676(2) 0.0535(11) Uani 1 1 d . . . . .
H97 H 1.086389 0.473226 0.380932 0.064 Uiso 1 1 calc R . . . .
C98 C 1.1316(3) 0.5782(3) 0.3040(2) 0.0513(11) Uani 1 1 d . . . . .
C99 C 1.1813(3) 0.6496(3) 0.2856(2) 0.0547(12) Uani 1 1 d . . . . .
C100 C 1.2133(7) 0.7848(5) 0.2104(4) 0.126(3) Uani 1 1 d . . . . .
H10A H 1.209789 0.817982 0.165990 0.189 Uiso 1 1 calc GR . . . .
H10B H 1.276344 0.790857 0.213938 0.189 Uiso 1 1 calc GR . . . .
H10C H 1.168988 0.801810 0.242854 0.189 Uiso 1 1 calc GR . . . .
C101 C 1.2206(3) 0.6669(3) 0.3296(2) 0.0486(10) Uani 1 1 d . . . . .
H101 H 1.255795 0.716280 0.315601 0.058 Uiso 1 1 calc R . . . .
C102 C 1.0810(3) 0.5603(4) 0.2602(3) 0.0654(15) Uani 1 1 d . . . . .
H10D H 1.082527 0.502589 0.267040 0.079 Uiso 1 1 calc R . . . .
H10E H 1.113219 0.590990 0.213529 0.079 Uiso 1 1 calc R . . . .
C103 C 1.1628(3) 0.6199(2) 0.5602(2) 0.0443(9) Uani 1 1 d . . . . .
H103 H 1.204850 0.581145 0.574808 0.053 Uiso 1 1 calc R . . . .
C104 C 1.0998(3) 0.6440(2) 0.6053(2) 0.0453(10) Uani 1 1 d . . . . .
H104 H 1.099562 0.621595 0.650399 0.054 Uiso 1 1 calc R . . . .
C105 C 0.9584(3) 0.6927(2) 0.70242(19) 0.0406(9) Uani 1 1 d . . . . .
H105 H 0.983196 0.642176 0.718496 0.049 Uiso 1 1 calc R . . . .
C106 C 0.5529(4) 0.3184(3) 0.8284(3) 0.0597(13) Uani 1 1 d . . . . .
H106 H 0.611524 0.297690 0.831289 0.072 Uiso 1 1 calc R . . . .
C107 C 0.5490(3) 0.3897(3) 0.7778(2) 0.0515(11) Uani 1 1 d . . . . .
H107 H 0.604566 0.416304 0.745828 0.062 Uiso 1 1 calc R . . . .
C108 C 0.8796(3) 0.4584(3) 0.2081(2) 0.0557(11) Uani 1 1 d . . . . .
H10F H 0.852559 0.502500 0.179440 0.084 Uiso 1 1 calc GR . . . .
H10G H 0.830227 0.425207 0.245895 0.084 Uiso 1 1 calc GR . . . .
H10H H 0.911564 0.425559 0.183355 0.084 Uiso 1 1 calc GR . . . .


_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 1.812(17) . ?
Cl2 C1 1.866(18) . ?
Cl3 C1 1.836(17) . ?
C1 H1 1.0000 . ?
Cl4 C2 1.866(17) . ?
Cl5 C2 1.688(15) . ?
Cl6 C2 1.756(16) . ?
C2 H2 1.0000 . ?
Cl7 C3 1.772(17) . ?
Cl8 C3 1.834(18) . ?
Cl9 C3 1.820(17) . ?
C3 H3 1.0000 . ?
O1 C4 1.382(4) . ?
O1 C108 1.427(5) . ?
O2 C7 1.383(5) . ?
O2 C8 1.424(6) . ?
O3 C27 1.372(7) . ?
O3 C28 1.440(11) . ?
O4 C31 1.384(6) . ?
O4 C32 1.428(7) . ?
O5 C36 1.394(6) . ?
O5 C37 1.445(7) . ?
O6 C40 1.366(6) . ?
O6 C41 1.427(7) . ?
O7 C59 1.369(5) . ?
O7 C60 1.419(7) . ?
O8 C63 1.370(5) . ?
O8 C64 1.418(6) . ?
O9 C68 1.381(5) . ?
O9 C69 1.405(7) . ?
O10 C72 1.372(5) . ?
O10 C73 1.408(6) . ?
O11 C95 1.377(5) . ?
O11 C96 1.416(6) . ?
O12 C99 1.372(6) . ?
O12 C100 1.434(9) . ?
C4 C5 1.382(6) . ?
C4 C10 1.374(6) . ?
C5 C6 1.379(6) . ?
C5 C102 1.532(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(6) . ?
C7 C9 1.378(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.397(5) . ?
C9 C11 1.510(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.519(5) . ?
C12 C13 1.382(5) . ?
C12 C17 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(5) . ?
C15 C16 1.393(5) . ?
C15 C18 1.474(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(5) . ?
C18 C83 1.395(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(5) . ?
C20 C21 1.492(5) . ?
C20 C84 1.395(5) . ?
C21 C22 1.380(6) . ?
C21 C107 1.393(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(7) . ?
C24 C25 1.524(6) . ?
C24 C106 1.379(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.521(6) . ?
C26 C27 1.371(8) . ?
C26 C33 1.368(7) . ?
C27 C29 1.399(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.366(7) . ?
C30 C31 1.397(7) . ?
C30 C34 1.506(6) . ?
C31 C33 1.390(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.520(6) . ?
C35 C36 1.384(7) . ?
C35 C42 1.384(6) . ?
C36 C38 1.392(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.393(7) . ?
C39 C40 1.374(7) . ?
C39 C43 1.500(6) . ?
C40 C42 1.388(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.522(6) . ?
C44 C45 1.391(6) . ?
C44 C49 1.376(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.395(6) . ?
C47 C48 1.392(6) . ?
C47 C50 1.488(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.393(5) . ?
C50 C105 1.399(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(5) . ?
C52 C53 1.485(5) . ?
C52 C87 1.388(5) . ?
C53 C54 1.392(5) . ?
C53 C86 1.391(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(6) . ?
C56 C57 1.509(5) . ?
C56 C85 1.382(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.509(6) . ?
C58 C59 1.396(7) . ?
C58 C65 1.378(6) . ?
C59 C61 1.394(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C62 1.380(6) . ?
C62 C63 1.395(6) . ?
C62 C66 1.522(6) . ?
C63 C65 1.385(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.510(6) . ?
C67 C68 1.391(6) . ?
C67 C74 1.383(6) . ?
C68 C70 1.383(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C70 C71 1.378(6) . ?
C71 C72 1.397(6) . ?
C71 C75 1.521(6) . ?
C72 C74 1.391(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.518(6) . ?
C76 C77 1.376(6) . ?
C76 C81 1.384(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.387(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.389(5) . ?
C79 C80 1.392(5) . ?
C79 C82 1.484(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.381(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.392(5) . ?
C82 C84 1.400(5) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.382(6) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.397(5) . ?
C88 C89 1.487(5) . ?
C88 C105 1.402(5) . ?
C89 C90 1.402(5) . ?
C89 C104 1.393(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.375(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.397(5) . ?
C92 C93 1.523(5) . ?
C92 C103 1.384(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.501(5) . ?
C94 C95 1.394(6) . ?
C94 C101 1.386(6) . ?
C95 C97 1.385(6) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97 0.9500 . ?
C97 C98 1.389(7) . ?
C98 C99 1.371(7) . ?
C98 C102 1.513(6) . ?
C99 C101 1.401(6) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H101 0.9500 . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 H103 0.9500 . ?
C103 C104 1.376(6) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C106 C107 1.389(6) . ?
C107 H107 0.9500 . ?
C108 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 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
Cl1 C1 Cl2 110.6(14) . . ?
Cl1 C1 Cl3 125.5(18) . . ?
Cl1 C1 H1 108.3 . . ?
Cl2 C1 H1 108.3 . . ?
Cl3 C1 Cl2 94.4(12) . . ?
Cl3 C1 H1 108.3 . . ?
Cl4 C2 H2 115.9 . . ?
Cl5 C2 Cl4 101.7(12) . . ?
Cl5 C2 Cl6 110.5(13) . . ?
Cl5 C2 H2 115.9 . . ?
Cl6 C2 Cl4 94.3(10) . . ?
Cl6 C2 H2 115.9 . . ?
Cl7 C3 Cl8 96.6(11) . . ?
Cl7 C3 Cl9 111.7(13) . . ?
Cl7 C3 H3 112.9 . . ?
Cl8 C3 H3 112.9 . . ?
Cl9 C3 Cl8 108.6(14) . . ?
Cl9 C3 H3 112.9 . . ?
C4 O1 C108 117.1(3) . . ?
C7 O2 C8 117.7(3) . . ?
C27 O3 C28 118.3(6) . . ?
C31 O4 C32 117.7(5) . . ?
C36 O5 C37 114.9(4) . . ?
C40 O6 C41 117.5(4) . . ?
C59 O7 C60 117.1(4) . . ?
C63 O8 C64 118.1(4) . . ?
C68 O9 C69 117.3(4) . . ?
C72 O10 C73 117.7(4) . . ?
C95 O11 C96 118.5(4) . . ?
C99 O12 C100 116.3(5) . . ?
O1 C4 C5 115.9(4) . . ?
C10 C4 O1 123.6(4) . . ?
C10 C4 C5 120.5(4) . . ?
C4 C5 C102 120.5(4) . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 C102 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
O2 C7 C6 123.1(4) . . ?
C9 C7 O2 116.4(3) . . ?
C9 C7 C6 120.6(4) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 C10 117.7(4) . . ?
C7 C9 C11 121.5(4) . . ?
C10 C9 C11 120.7(4) . . ?
C4 C10 C9 121.4(4) . . ?
C4 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C11 H11A 108.1 . . ?
C9 C11 H11B 108.1 . . ?
C9 C11 C12 116.8(3) . . ?
H11A C11 H11B 107.3 . . ?
C12 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C13 C12 C11 124.5(3) . . ?
C17 C12 C11 117.7(3) . . ?
C17 C12 C13 117.8(4) . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 118.1(4) . . ?
C14 C15 C18 121.8(3) . . ?
C16 C15 C18 120.0(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 121.7(4) . . ?
C12 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C15 122.3(3) . . ?
C83 C18 C15 119.8(3) . . ?
C83 C18 C19 117.9(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 120.0(3) . . ?
C84 C20 C19 119.0(3) . . ?
C84 C20 C21 120.9(4) . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 C107 118.0(4) . . ?
C107 C21 C20 121.1(4) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 120.5(5) . . ?
C106 C24 C23 118.2(4) . . ?
C106 C24 C25 121.3(5) . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 112.5(4) . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C27 C26 C25 121.1(5) . . ?
C33 C26 C25 119.9(5) . . ?
C33 C26 C27 118.9(4) . . ?
O3 C27 C29 122.5(6) . . ?
C26 C27 O3 117.5(5) . . ?
C26 C27 C29 119.9(5) . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29 119.1 . . ?
C30 C29 C27 121.9(5) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C31 117.7(4) . . ?
C29 C30 C34 120.7(5) . . ?
C31 C30 C34 121.6(4) . . ?
O4 C31 C30 116.7(4) . . ?
O4 C31 C33 123.1(5) . . ?
C33 C31 C30 120.2(5) . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 C31 121.3(5) . . ?
C26 C33 H33 119.4 . . ?
C31 C33 H33 119.4 . . ?
C30 C34 H34A 108.9 . . ?
C30 C34 H34B 108.9 . . ?
C30 C34 C35 113.4(4) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C36 C35 C34 121.9(4) . . ?
C42 C35 C34 120.0(4) . . ?
C42 C35 C36 118.0(4) . . ?
C35 C36 O5 116.0(4) . . ?
C35 C36 C38 120.9(5) . . ?
C38 C36 O5 123.1(5) . . ?
O5 C37 H37A 109.5 . . ?
O5 C37 H37B 109.5 . . ?
O5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38 119.6 . . ?
C36 C38 C39 120.7(5) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C43 120.3(5) . . ?
C40 C39 C38 117.9(4) . . ?
C40 C39 C43 121.7(5) . . ?
O6 C40 C39 115.3(4) . . ?
O6 C40 C42 123.2(5) . . ?
C39 C40 C42 121.5(5) . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 C40 120.8(5) . . ?
C35 C42 H42 119.6 . . ?
C40 C42 H42 119.6 . . ?
C39 C43 H43A 108.9 . . ?
C39 C43 H43B 108.9 . . ?
C39 C43 C44 113.2(4) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C45 C44 C43 120.9(4) . . ?
C49 C44 C43 121.2(4) . . ?
C49 C44 C45 117.9(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.1(4) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C50 121.3(4) . . ?
C48 C47 C46 117.5(4) . . ?
C48 C47 C50 121.3(4) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(4) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 C48 121.5(4) . . ?
C44 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C51 C50 C47 120.7(4) . . ?
C51 C50 C105 118.6(4) . . ?
C105 C50 C47 120.7(3) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.1(4) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C53 120.2(3) . . ?
C87 C52 C51 119.2(3) . . ?
C87 C52 C53 120.7(3) . . ?
C54 C53 C52 121.1(4) . . ?
C86 C53 C52 121.2(3) . . ?
C86 C53 C54 117.8(3) . . ?
C53 C54 H54 119.4 . . ?
C53 C54 C55 121.2(4) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 119.1(4) . . ?
C85 C56 C55 118.5(4) . . ?
C85 C56 C57 122.3(4) . . ?
C56 C57 H57A 108.4 . . ?
C56 C57 H57B 108.4 . . ?
H57A C57 H57B 107.5 . . ?
C58 C57 C56 115.4(4) . . ?
C58 C57 H57A 108.4 . . ?
C58 C57 H57B 108.4 . . ?
C59 C58 C57 120.5(4) . . ?
C65 C58 C57 121.2(4) . . ?
C65 C58 C59 118.2(4) . . ?
O7 C59 C58 115.7(4) . . ?
O7 C59 C61 124.4(5) . . ?
C61 C59 C58 119.8(4) . . ?
O7 C60 H60A 109.5 . . ?
O7 C60 H60B 109.5 . . ?
O7 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61 119.3 . . ?
C62 C61 C59 121.4(4) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 C63 118.7(4) . . ?
C61 C62 C66 120.2(4) . . ?
C63 C62 C66 121.1(4) . . ?
O8 C63 C62 117.0(4) . . ?
O8 C63 C65 123.4(4) . . ?
C65 C63 C62 119.6(4) . . ?
O8 C64 H64A 109.5 . . ?
O8 C64 H64B 109.5 . . ?
O8 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C58 C65 C63 122.1(4) . . ?
C58 C65 H65 118.9 . . ?
C63 C65 H65 118.9 . . ?
C62 C66 H66A 109.1 . . ?
C62 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C67 C66 C62 112.5(3) . . ?
C67 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
C68 C67 C66 121.8(4) . . ?
C74 C67 C66 120.2(4) . . ?
C74 C67 C68 118.0(4) . . ?
O9 C68 C67 115.4(4) . . ?
O9 C68 C70 123.9(4) . . ?
C70 C68 C67 120.6(4) . . ?
O9 C69 H69A 109.5 . . ?
O9 C69 H69B 109.5 . . ?
O9 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70 119.3 . . ?
C71 C70 C68 121.4(4) . . ?
C71 C70 H70 119.3 . . ?
C70 C71 C72 118.6(4) . . ?
C70 C71 C75 119.7(4) . . ?
C72 C71 C75 121.7(4) . . ?
O10 C72 C71 116.1(4) . . ?
O10 C72 C74 124.2(4) . . ?
C74 C72 C71 119.6(4) . . ?
O10 C73 H73A 109.5 . . ?
O10 C73 H73B 109.5 . . ?
O10 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C67 C74 C72 121.8(4) . . ?
C67 C74 H74 119.1 . . ?
C72 C74 H74 119.1 . . ?
C71 C75 H75A 109.3 . . ?
C71 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C76 C75 C71 111.5(3) . . ?
C76 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
C77 C76 C75 120.3(4) . . ?
C77 C76 C81 117.9(4) . . ?
C81 C76 C75 121.7(4) . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 120.9(4) . . ?
C78 C77 H77 119.5 . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C79 121.2(4) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 C80 117.7(4) . . ?
C78 C79 C82 120.3(3) . . ?
C80 C79 C82 122.0(3) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 C79 120.3(4) . . ?
C81 C80 H80 119.8 . . ?
C76 C81 H81 119.1 . . ?
C80 C81 C76 121.9(4) . . ?
C80 C81 H81 119.1 . . ?
C83 C82 C79 119.8(3) . . ?
C83 C82 C84 118.2(4) . . ?
C84 C82 C79 121.9(3) . . ?
C18 C83 H83 118.8 . . ?
C82 C83 C18 122.4(4) . . ?
C82 C83 H83 118.8 . . ?
C20 C84 C82 121.2(4) . . ?
C20 C84 H84 119.4 . . ?
C82 C84 H84 119.4 . . ?
C56 C85 H85 119.4 . . ?
C56 C85 C86 121.2(4) . . ?
C86 C85 H85 119.4 . . ?
C53 C86 H86 119.6 . . ?
C85 C86 C53 120.9(4) . . ?
C85 C86 H86 119.6 . . ?
C52 C87 H87 119.1 . . ?
C52 C87 C88 121.8(4) . . ?
C88 C87 H87 119.1 . . ?
C87 C88 C89 121.0(3) . . ?
C87 C88 C105 117.7(4) . . ?
C105 C88 C89 121.3(3) . . ?
C90 C89 C88 121.7(3) . . ?
C104 C89 C88 121.5(3) . . ?
C104 C89 C90 116.8(4) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 C89 121.2(4) . . ?
C91 C90 H90 119.4 . . ?
C90 C91 H91 119.3 . . ?
C90 C91 C92 121.4(4) . . ?
C92 C91 H91 119.3 . . ?
C91 C92 C93 121.7(4) . . ?
C103 C92 C91 117.4(4) . . ?
C103 C92 C93 120.8(4) . . ?
C92 C93 H93A 108.9 . . ?
C92 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
C94 C93 C92 113.3(3) . . ?
C94 C93 H93A 108.9 . . ?
C94 C93 H93B 108.9 . . ?
C95 C94 C93 119.4(4) . . ?
C101 C94 C93 122.3(4) . . ?
C101 C94 C95 118.2(4) . . ?
O11 C95 C94 115.4(3) . . ?
O11 C95 C97 123.8(4) . . ?
C97 C95 C94 120.8(4) . . ?
O11 C96 H96A 109.5 . . ?
O11 C96 H96B 109.5 . . ?
O11 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97 119.6 . . ?
C95 C97 C98 120.9(4) . . ?
C98 C97 H97 119.6 . . ?
C97 C98 C102 118.6(5) . . ?
C99 C98 C97 118.6(4) . . ?
C99 C98 C102 122.4(5) . . ?
O12 C99 C101 122.1(5) . . ?
C98 C99 O12 117.0(4) . . ?
C98 C99 C101 120.9(4) . . ?
O12 C100 H10A 109.5 . . ?
O12 C100 H10B 109.5 . . ?
O12 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C94 C101 C99 120.6(4) . . ?
C94 C101 H101 119.7 . . ?
C99 C101 H101 119.7 . . ?
C5 C102 H10D 109.3 . . ?
C5 C102 H10E 109.3 . . ?
C98 C102 C5 111.6(3) . . ?
C98 C102 H10D 109.3 . . ?
C98 C102 H10E 109.3 . . ?
H10D C102 H10E 108.0 . . ?
C92 C103 H103 119.4 . . ?
C104 C103 C92 121.3(4) . . ?
C104 C103 H103 119.4 . . ?
C89 C104 H104 119.1 . . ?
C103 C104 C89 121.8(4) . . ?
C103 C104 H104 119.1 . . ?
C50 C105 C88 121.6(3) . . ?
C50 C105 H105 119.2 . . ?
C88 C105 H105 119.2 . . ?
C24 C106 H106 119.4 . . ?
C24 C106 C107 121.2(5) . . ?
C107 C106 H106 119.4 . . ?
C21 C107 H107 119.7 . . ?
C106 C107 C21 120.5(5) . . ?
C106 C107 H107 119.7 . . ?
O1 C108 H10F 109.5 . . ?
O1 C108 H10G 109.5 . . ?
O1 C108 H10H 109.5 . . ?
H10F C108 H10G 109.5 . . ?
H10F C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?

_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 0.000 911.1 134.4 ?
2 0.477 0.913 0.671 52.5 10.2 ?
3 0.523 0.087 0.329 52.5 10.2 ?

_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_210722fs
_database_code_depnum_ccdc_archive 'CCDC 2116330'
loop_
_audit_author_name
_audit_author_address
'Shuai Fang'
;zhejiang u
China
;
_audit_update_record             
;
2021-10-18 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C105 H96 O12, 3(C6 H6)'
_chemical_formula_sum            'C123 H114 O12'
_chemical_formula_weight         1784.14
_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 0.0148 0.0070 '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 0.0412 0.0250 '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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   25.7782(7)
_cell_length_b                   18.2534(4)
_cell_length_c                   27.4389(10)
_cell_angle_alpha                90
_cell_angle_beta                 117.813(2)
_cell_angle_gamma                90
_cell_volume                     11419.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5031
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      36.41
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1220 before and 0.0731 after correction. The Ratio of minimum to maximum transmission is 0.8069. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1285
_diffrn_reflns_av_unetI/netI     0.1191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            64386
_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         55.097
_diffrn_reflns_theta_min         2.698
_diffrn_ambient_temperature      192.99
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3357
_reflns_number_total             10921
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.070
_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     603
_refine_ls_number_reflns         10921
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.2533
_refine_ls_R_factor_gt           0.1120
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3053
_refine_ls_wR_factor_ref         0.3993
_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
 C61-C60 = C62-C61
 1.39 with sigma of 0.02
 C62_$1-C62
 1.39 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C60 \\sim C61 \\sim C62: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C57 \\sim C58 \\sim C59 \\sim C54 \\sim C55 \\sim C56: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H49A(0.5) H49B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C20(H20A,H20B), C27(H27A,H27B), C42(H42A,H42B), C49(H49A,H49B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C18(H18), C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C32(H32), C37(H37),
  C38(H38), C40(H40), C41(H41), C45(H45), C48(H48), C54(H54), C55(H55),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
5.c Fitted hexagon refined as free rotating group:
 C54(C55,C56,C57,C58,C59)
5.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_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
O1 O 0.3804(3) 0.2052(3) 0.5642(2) 0.1121(15) Uani 1 1 d . . . . .
O2 O 0.5923(3) 0.1713(3) 0.7493(3) 0.1171(16) Uani 1 1 d . . . . .
O3 O 0.5618(2) 0.9962(2) 0.5988(2) 0.1076(14) Uani 1 1 d . . . . .
O4 O 0.7834(3) 0.9295(4) 0.6299(3) 0.150(2) Uani 1 1 d . . . . .
O5 O 0.1298(2) 1.0133(2) 0.6836(2) 0.1096(15) Uani 1 1 d . . . . .
O6 O 0.2487(2) 0.7515(2) 0.7250(2) 0.1057(14) Uani 1 1 d . . . . .
C1 C 0.3431(3) 0.6756(3) 0.5698(3) 0.0819(17) Uani 1 1 d . . . . .
C2 C 0.3560(3) 0.6026(3) 0.5678(3) 0.0895(19) Uani 1 1 d . . . . .
H2 H 0.332335 0.566446 0.572643 0.107 Uiso 1 1 calc R . . . .
C3 C 0.4029(3) 0.5802(3) 0.5588(3) 0.0858(18) Uani 1 1 d . . . . .
C4 C 0.4357(3) 0.6343(3) 0.5502(3) 0.0906(19) Uani 1 1 d . . . . .
H4 H 0.467427 0.620303 0.543683 0.109 Uiso 1 1 calc R . . . .
C5 C 0.4234(3) 0.7078(3) 0.5509(3) 0.0895(19) Uani 1 1 d . . . . .
C6 C 0.3765(3) 0.7276(3) 0.5597(3) 0.0861(18) Uani 1 1 d . . . . .
H6 H 0.366883 0.778034 0.558913 0.103 Uiso 1 1 calc R . . . .
C7 C 0.4601(3) 0.7637(3) 0.5421(3) 0.0870(19) Uani 1 1 d . . . . .
C8 C 0.5204(3) 0.7592(3) 0.5707(3) 0.0876(18) Uani 1 1 d . . . . .
H8 H 0.538238 0.720567 0.596359 0.105 Uiso 1 1 calc R . . . .
C9 C 0.5553(3) 0.8101(3) 0.5626(3) 0.0849(18) Uani 1 1 d . . . . .
H9 H 0.596708 0.805794 0.582797 0.102 Uiso 1 1 calc R . . . .
C10 C 0.5313(3) 0.8667(3) 0.5259(3) 0.0829(18) Uani 1 1 d . . . . .
C11 C 0.4702(3) 0.8711(3) 0.4969(3) 0.0870(18) Uani 1 1 d . . . . .
H11 H 0.452072 0.908747 0.470367 0.104 Uiso 1 1 calc R . . . .
C12 C 0.4363(3) 0.8209(3) 0.5068(3) 0.0893(18) Uani 1 1 d . . . . .
H12 H 0.394922 0.826488 0.488335 0.107 Uiso 1 1 calc R . . . .
C13 C 0.5694(3) 0.9215(3) 0.5147(3) 0.0864(18) Uani 1 1 d . . . . .
H13A H 0.581320 0.899343 0.488447 0.104 Uiso 1 1 calc R . . . .
H13B H 0.545790 0.965651 0.496956 0.104 Uiso 1 1 calc R . . . .
C14 C 0.6222(3) 0.9437(3) 0.5646(3) 0.0853(18) Uani 1 1 d . . . . .
C15 C 0.6790(4) 0.9289(4) 0.5734(4) 0.098(2) Uani 1 1 d . . . . .
H15 H 0.683832 0.904264 0.545281 0.118 Uiso 1 1 calc R . . . .
C16 C 0.7275(4) 0.9477(4) 0.6199(4) 0.101(2) Uani 1 1 d . . . . .
C17 C 0.7233(3) 0.9846(3) 0.6631(4) 0.096(2) Uani 1 1 d . . . . .
C18 C 0.6672(4) 0.9991(3) 0.6535(3) 0.0912(19) Uani 1 1 d . . . . .
H18 H 0.662414 1.024605 0.681336 0.109 Uiso 1 1 calc R . . . .
C19 C 0.6188(3) 0.9801(3) 0.6082(3) 0.0856(18) Uani 1 1 d . . . . .
C20 C 0.7751(3) 1.0010(4) 0.7167(3) 0.107(2) Uani 1 1 d . . . . .
H20A H 0.766813 1.045638 0.732298 0.128 Uiso 1 1 calc R . . . .
H20B H 0.808798 1.012028 0.709832 0.128 Uiso 1 1 calc R . . . .
C21 C 0.2934(3) 0.6981(3) 0.5804(3) 0.0821(17) Uani 1 1 d . . . . .
C22 C 0.2711(3) 0.7680(4) 0.5688(3) 0.101(2) Uani 1 1 d . . . . .
H22 H 0.286323 0.801746 0.552381 0.121 Uiso 1 1 calc R . . . .
C23 C 0.2257(3) 0.7905(4) 0.5810(3) 0.100(2) Uani 1 1 d . . . . .
H23 H 0.210883 0.839081 0.572698 0.120 Uiso 1 1 calc R . . . .
C24 C 0.2033(3) 0.7431(4) 0.6045(3) 0.0907(19) Uani 1 1 d . . . . .
C25 C 0.2239(3) 0.6735(3) 0.6144(3) 0.100(2) Uani 1 1 d . . . . .
H25 H 0.207020 0.639320 0.629025 0.120 Uiso 1 1 calc R . . . .
C26 C 0.2689(3) 0.6507(4) 0.6035(3) 0.108(2) Uani 1 1 d . . . . .
H26 H 0.283164 0.601939 0.612091 0.130 Uiso 1 1 calc R . . . .
C27 C 0.1554(3) 0.7685(3) 0.6184(3) 0.095(2) Uani 1 1 d . . . . .
H27A H 0.121554 0.786002 0.584102 0.114 Uiso 1 1 calc R . . . .
H27B H 0.141934 0.725893 0.631807 0.114 Uiso 1 1 calc R . . . .
C28 C 0.1734(3) 0.8281(3) 0.6606(3) 0.0820(18) Uani 1 1 d . . . . .
C29 C 0.1426(3) 0.8934(4) 0.6501(3) 0.0919(19) Uani 1 1 d . . . . .
H29 H 0.109922 0.901196 0.614883 0.110 Uiso 1 1 calc R . . . .
C30 C 0.1586(3) 0.9473(4) 0.6898(4) 0.0907(19) Uani 1 1 d . . . . .
C31 C 0.2071(3) 0.9404(3) 0.7409(3) 0.0925(19) Uani 1 1 d . . . . .
C32 C 0.2383(3) 0.8738(4) 0.7523(3) 0.097(2) Uani 1 1 d . . . . .
H32 H 0.271241 0.865786 0.787227 0.117 Uiso 1 1 calc R . . . .
C33 C 0.2203(4) 0.8198(4) 0.7115(4) 0.095(2) Uani 1 1 d . . . . .
C34 C 0.3097(4) 0.7532(5) 0.7427(5) 0.159(4) Uani 1 1 d . . . . .
H34A H 0.317797 0.786238 0.718851 0.238 Uiso 1 1 calc GR . . . .
H34B H 0.323432 0.703793 0.740600 0.238 Uiso 1 1 calc GR . . . .
H34C H 0.330218 0.770787 0.780771 0.238 Uiso 1 1 calc GR . . . .
C35 C 0.0757(4) 1.0215(4) 0.6338(4) 0.130(3) Uani 1 1 d . . . . .
H35A H 0.083982 1.027445 0.602574 0.195 Uiso 1 1 calc GR . . . .
H35B H 0.054871 1.064878 0.636679 0.195 Uiso 1 1 calc GR . . . .
H35C H 0.051299 0.977972 0.628009 0.195 Uiso 1 1 calc GR . . . .
C36 C 0.4204(3) 0.5017(3) 0.5601(3) 0.0887(19) Uani 1 1 d . . . . .
C37 C 0.4196(3) 0.4537(3) 0.5988(3) 0.098(2) Uani 1 1 d . . . . .
H37 H 0.406407 0.470316 0.623930 0.118 Uiso 1 1 calc R . . . .
C38 C 0.4376(3) 0.3819(3) 0.6013(3) 0.096(2) Uani 1 1 d . . . . .
H38 H 0.436415 0.349894 0.628073 0.116 Uiso 1 1 calc R . . . .
C39 C 0.4572(3) 0.3561(3) 0.5657(3) 0.0889(19) Uani 1 1 d . . . . .
C40 C 0.4580(3) 0.4032(4) 0.5277(3) 0.101(2) Uani 1 1 d . . . . .
H40 H 0.471503 0.386127 0.502901 0.121 Uiso 1 1 calc R . . . .
C41 C 0.4397(3) 0.4753(4) 0.5240(3) 0.100(2) Uani 1 1 d . . . . .
H41 H 0.440465 0.506717 0.496769 0.119 Uiso 1 1 calc R . . . .
C42 C 0.4756(3) 0.2779(3) 0.5649(3) 0.097(2) Uani 1 1 d . . . . .
H42A H 0.513694 0.278261 0.564341 0.116 Uiso 1 1 calc R . . . .
H42B H 0.446483 0.254794 0.530199 0.116 Uiso 1 1 calc R . . . .
C43 C 0.4815(4) 0.2309(3) 0.6126(4) 0.095(2) Uani 1 1 d . . . . .
C44 C 0.4322(4) 0.1951(4) 0.6106(4) 0.092(2) Uani 1 1 d . . . . .
C45 C 0.4399(4) 0.1521(4) 0.6551(4) 0.096(2) Uani 1 1 d . . . . .
H45 H 0.406960 0.126667 0.653377 0.115 Uiso 1 1 calc R . . . .
C46 C 0.4925(4) 0.1447(3) 0.7011(4) 0.093(2) Uani 1 1 d . . . . .
C47 C 0.5399(3) 0.1809(4) 0.7017(4) 0.093(2) Uani 1 1 d . . . . .
C48 C 0.5353(4) 0.2238(4) 0.6596(4) 0.095(2) Uani 1 1 d . . . . .
H48 H 0.568675 0.249073 0.662178 0.114 Uiso 1 1 calc R . . . .
C49 C 0.500000 0.0968(5) 0.750000 0.100(3) Uani 1 2 d S T P . .
H49A H 0.534825 0.064979 0.761323 0.120 Uiso 0.5 1 calc R . . . .
H49B H 0.465176 0.064978 0.738678 0.120 Uiso 0.5 1 calc R . . . .
C50 C 0.6431(4) 0.2096(6) 0.7543(4) 0.155(3) Uani 1 1 d . . . . .
H50A H 0.646318 0.203486 0.720298 0.233 Uiso 1 1 calc GR . . . .
H50B H 0.678217 0.189691 0.785417 0.233 Uiso 1 1 calc GR . . . .
H50C H 0.639437 0.261784 0.760466 0.233 Uiso 1 1 calc GR . . . .
C51 C 0.3286(3) 0.1805(4) 0.5642(4) 0.126(3) Uani 1 1 d . . . . .
H51A H 0.294551 0.197071 0.530499 0.189 Uiso 1 1 calc GR . . . .
H51B H 0.326514 0.200382 0.596389 0.189 Uiso 1 1 calc GR . . . .
H51C H 0.328875 0.126861 0.565711 0.189 Uiso 1 1 calc GR . . . .
C52 C 0.7897(4) 0.8729(6) 0.5961(6) 0.187(5) Uani 1 1 d . . . . .
H52A H 0.775455 0.891216 0.558427 0.281 Uiso 1 1 calc GR . . . .
H52B H 0.766904 0.829789 0.595683 0.281 Uiso 1 1 calc GR . . . .
H52C H 0.831203 0.859445 0.611308 0.281 Uiso 1 1 calc GR . . . .
C53 C 0.5561(4) 1.0409(5) 0.6386(4) 0.164(4) Uani 1 1 d . . . . .
H53A H 0.515091 1.041429 0.631209 0.246 Uiso 1 1 calc GR . . . .
H53B H 0.568680 1.090955 0.636444 0.246 Uiso 1 1 calc GR . . . .
H53C H 0.580760 1.021105 0.675529 0.246 Uiso 1 1 calc GR . . . .
C54 C 0.3144(3) 0.3602(7) 0.4604(3) 0.217(4) Uani 1 1 d . U . . .
H54 H 0.324716 0.358531 0.498463 0.261 Uiso 1 1 calc R . . . .
C55 C 0.3147(3) 0.2964(5) 0.4329(5) 0.206(4) Uani 1 1 d G U . . .
H55 H 0.325251 0.251134 0.452134 0.247 Uiso 1 1 calc R . . . .
C56 C 0.2997(3) 0.2989(6) 0.3772(5) 0.217(4) Uani 1 1 d G U . . .
H56 H 0.299918 0.255345 0.358435 0.260 Uiso 1 1 calc R . . . .
C57 C 0.2843(3) 0.3652(8) 0.3491(3) 0.222(4) Uani 1 1 d G U . . .
H57 H 0.274049 0.366953 0.311065 0.266 Uiso 1 1 calc R . . . .
C58 C 0.2840(3) 0.4290(5) 0.3766(5) 0.225(5) Uani 1 1 d G U . . .
H58 H 0.273513 0.474350 0.357394 0.270 Uiso 1 1 calc R . . . .
C59 C 0.2991(4) 0.4265(5) 0.4323(5) 0.231(5) Uani 1 1 d G U . . .
H59 H 0.298846 0.470141 0.451092 0.277 Uiso 1 1 calc R . . . .
C60 C 0.0280(5) 0.8629(7) 0.7540(5) 0.201(5) Uani 1 1 d D U . . .
H60 H 0.049625 0.818824 0.759464 0.241 Uiso 1 1 calc R . . . .
C61 C 0.0521(7) 0.9306(9) 0.7537(5) 0.196(4) Uani 1 1 d D U . . .
H61 H 0.089531 0.930713 0.754750 0.235 Uiso 1 1 calc R . . . .
C62 C 0.0279(4) 0.9956(8) 0.7520(6) 0.219(6) Uani 1 1 d D U . . .
H62 H 0.047788 1.039980 0.753348 0.263 Uiso 1 1 calc R . . . .


_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 C44 1.360(8) . ?
O1 C51 1.409(8) . ?
O2 C47 1.383(8) . ?
O2 C50 1.434(9) . ?
O3 C19 1.402(7) . ?
O3 C53 1.424(9) . ?
O4 C16 1.375(8) . ?
O4 C52 1.447(10) . ?
O5 C30 1.383(7) . ?
O5 C35 1.433(8) . ?
O6 C33 1.405(8) . ?
O6 C34 1.414(9) . ?
C1 C2 1.380(8) . ?
C1 C6 1.392(8) . ?
C1 C21 1.499(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(8) . ?
C3 C4 1.390(8) . ?
C3 C36 1.497(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(8) . ?
C5 C6 1.388(7) . ?
C5 C7 1.485(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(8) . ?
C7 C12 1.360(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(8) . ?
C10 C11 1.397(8) . ?
C10 C13 1.532(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(8) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.467(9) . ?
C14 C15 1.395(8) . ?
C14 C19 1.406(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.349(10) . ?
C16 C17 1.411(10) . ?
C17 C18 1.369(9) . ?
C17 C20 1.485(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.332(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C31 1.514(9) 2_656 ?
C21 C22 1.373(8) . ?
C21 C26 1.386(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.421(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.359(8) . ?
C24 C25 1.354(8) . ?
C24 C27 1.524(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(8) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.498(9) . ?
C28 C29 1.385(9) . ?
C28 C33 1.364(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(9) . ?
C30 C31 1.382(9) . ?
C31 C32 1.408(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.384(8) . ?
C36 C41 1.386(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(8) . ?
C39 C40 1.359(9) . ?
C39 C42 1.506(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(8) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.511(9) . ?
C43 C44 1.409(9) . ?
C43 C48 1.390(9) . ?
C44 C45 1.385(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.363(9) . ?
C46 C47 1.383(9) . ?
C46 C49 1.535(9) . ?
C47 C48 1.354(9) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C60 C60 1.36(2) 2_556 ?
C60 H60 0.9500 . ?
C60 C61 1.385(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.331(13) . ?
C62 C62 1.391(16) 2_556 ?
C62 H62 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
C44 O1 C51 118.1(6) . . ?
C47 O2 C50 118.3(6) . . ?
C19 O3 C53 116.9(6) . . ?
C16 O4 C52 117.8(7) . . ?
C30 O5 C35 115.9(6) . . ?
C33 O6 C34 115.4(6) . . ?
C2 C1 C6 117.9(5) . . ?
C2 C1 C21 121.0(5) . . ?
C6 C1 C21 121.0(5) . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.1(5) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C36 123.3(5) . . ?
C4 C3 C2 117.7(5) . . ?
C4 C3 C36 119.0(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(6) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.7(5) . . ?
C4 C5 C7 119.8(5) . . ?
C6 C5 C7 121.4(6) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.7(6) . . ?
C5 C6 H6 119.1 . . ?
C8 C7 C5 120.0(6) . . ?
C12 C7 C5 122.3(6) . . ?
C12 C7 C8 117.6(6) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(6) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(6) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 117.7(6) . . ?
C9 C10 C13 121.9(6) . . ?
C11 C10 C13 120.3(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 122.4(6) . . ?
C7 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C10 C13 H13A 108.9 . . ?
C10 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C10 113.2(5) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C15 C14 C13 123.4(6) . . ?
C15 C14 C19 114.8(7) . . ?
C19 C14 C13 121.7(6) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 C14 123.4(7) . . ?
C16 C15 H15 118.3 . . ?
O4 C16 C17 115.7(8) . . ?
C15 C16 O4 123.3(8) . . ?
C15 C16 C17 120.9(7) . . ?
C16 C17 C20 122.7(7) . . ?
C18 C17 C16 114.9(7) . . ?
C18 C17 C20 122.2(8) . . ?
C17 C18 H18 117.5 . . ?
C19 C18 C17 124.9(7) . . ?
C19 C18 H18 117.5 . . ?
O3 C19 C14 114.8(7) . . ?
C18 C19 O3 124.2(7) . . ?
C18 C19 C14 121.0(7) . . ?
C17 C20 H20A 108.5 . . ?
C17 C20 H20B 108.5 . . ?
C17 C20 C31 115.0(6) . 2_656 ?
H20A C20 H20B 107.5 . . ?
C31 C20 H20A 108.5 2_656 . ?
C31 C20 H20B 108.5 2_656 . ?
C22 C21 C1 120.8(5) . . ?
C22 C21 C26 117.1(6) . . ?
C26 C21 C1 122.1(5) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(6) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(6) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C27 119.9(6) . . ?
C25 C24 C23 118.6(5) . . ?
C25 C24 C27 121.5(5) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(6) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 121.0(6) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C24 C27 H27A 108.6 . . ?
C24 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 C24 114.7(5) . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C29 C28 C27 121.5(7) . . ?
C33 C28 C27 121.3(6) . . ?
C33 C28 C29 117.2(6) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(7) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 O5 125.2(7) . . ?
C29 C30 C31 122.1(6) . . ?
C31 C30 O5 112.7(7) . . ?
C30 C31 C20 121.2(6) . 2_656 ?
C30 C31 C32 117.1(7) . . ?
C32 C31 C20 121.6(7) . 2_656 ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.3(7) . . ?
C33 C32 H32 120.3 . . ?
C28 C33 O6 118.1(7) . . ?
C28 C33 C32 123.1(7) . . ?
C32 C33 O6 118.6(8) . . ?
O6 C34 H34A 109.5 . . ?
O6 C34 H34B 109.5 . . ?
O6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C3 120.8(6) . . ?
C37 C36 C41 117.8(6) . . ?
C41 C36 C3 121.3(6) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(6) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(6) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C42 123.9(6) . . ?
C40 C39 C38 118.0(6) . . ?
C40 C39 C42 118.1(6) . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 122.0(6) . . ?
C41 C40 H40 119.0 . . ?
C36 C41 C40 120.1(6) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C39 C42 H42A 108.4 . . ?
C39 C42 H42B 108.4 . . ?
C39 C42 C43 115.5(5) . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
C44 C43 C42 120.3(8) . . ?
C48 C43 C42 120.8(7) . . ?
C48 C43 C44 118.9(7) . . ?
O1 C44 C43 116.5(7) . . ?
O1 C44 C45 125.2(7) . . ?
C45 C44 C43 118.2(8) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 C44 123.1(7) . . ?
C46 C45 H45 118.5 . . ?
C45 C46 C47 117.0(7) . . ?
C45 C46 C49 122.2(6) . . ?
C47 C46 C49 120.8(8) . . ?
C46 C47 O2 114.7(7) . . ?
C48 C47 O2 122.6(7) . . ?
C48 C47 C46 122.8(8) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0(7) . . ?
C47 C48 H48 120.0 . . ?
C46 C49 C46 110.7(7) . 2_656 ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49A 109.5 2_656 . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49B 109.5 2_656 . ?
H49A C49 H49B 108.1 . . ?
O2 C50 H50A 109.5 . . ?
O2 C50 H50B 109.5 . . ?
O2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 C51 H51A 109.5 . . ?
O1 C51 H51B 109.5 . . ?
O1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O3 C53 H53A 109.5 . . ?
O3 C53 H53B 109.5 . . ?
O3 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C59 120.0 . . ?
C59 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C60 H60 121.8 2_556 . ?
C60 C60 C61 116.5(9) 2_556 . ?
C61 C60 H60 121.8 . . ?
C60 C61 H61 116.9 . . ?
C62 C61 C60 126.2(15) . . ?
C62 C61 H61 116.9 . . ?
C61 C62 C62 117.0(8) . 2_556 ?
C61 C62 H62 121.5 . . ?
C62 C62 H62 121.5 2_556 . ?

_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 0.372 0.750 667.2 100.0 ?
2 0.000 0.628 0.250 667.2 99.9 ?
3 0.500 0.128 0.250 667.2 99.9 ?
4 0.500 0.872 0.750 667.2 100.0 ?

_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_mo_210331_fang_699_0m
_database_code_depnum_ccdc_archive 'CCDC 2116329'
loop_
_audit_author_name
_audit_author_address
'Shuai Fang'
;zhejiang u
China
;
_audit_update_record             
;
2021-10-18 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C105 H96 O12, 5(C7 H8), C5 H12'
_chemical_formula_sum            'C145 H148 O12'
_chemical_formula_weight         2082.63
_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      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                   14.1660(6)
_cell_length_b                   18.6824(10)
_cell_length_c                   23.8099(13)
_cell_angle_alpha                82.321(2)
_cell_angle_beta                 87.364(2)
_cell_angle_gamma                74.141(2)
_cell_volume                     6006.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9144
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.8697.
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    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            125272
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.447
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18000
_reflns_number_total             24666
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1420
_refine_ls_number_reflns         24666
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1432P)²+3.0635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2404
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
3. Others
 Sof(H14H)=Sof(H14I)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(H14J)=Sof(H14K)=Sof(C145)=Sof(H14L)=Sof(H14M)=Sof(H14N)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C22(H22A,H22B), C31(H31A,H31B), C50(H50A,H50B), C59(H59A,
 H59B), C68(H68A,H68B), C81(H81A,H81B), C90(H90A,H90B), C99(H99A,H99B),
 C142(H14D,H14E), C143(H14F,H14G), C144(H14J,H14K), C144(H14H,H14I)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C16(H16),
 C19(H19), C25(H25), C28(H28), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39),
  C41(H41), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C53(H53),
 C56(H56), C62(H62), C65(H65), C70(H70), C71(H71), C73(H73), C74(H74), C76(H76),
  C77(H77), C79(H79), C80(H80), C84(H84), C87(H87), C93(H93), C96(H96),
 C101(H101), C102(H102), C104(H104), C105(H105), C106(H106), C107(H107),
 C108(H108), C109(H109), C110(H110), C113(H113), C114(H114), C115(H115),
 C116(H116), C117(H117), C120(H120), C121(H121), C122(H122), C123(H123),
 C124(H124), C127(H127), C128(H128), C129(H129), C130(H130), C131(H131),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138)
4.c Fitted hexagon refined as free rotating group:
 C106(C107,C108,C109,C110,C111), C120(C121,C122,C123,C124,C125)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C97(H97A,H97B,H97C),
 C98(H98A,H98B,H98C), C112(H11A,H11B,H11C), C119(H11D,H11E,H11F), C126(H12A,
 H12B,H12C), C133(H13C,H13D,H13E), C140(H14O,H14P,H14Q), C141(H14A,H14B,H14C),
 C1A(H1AA,H1AB,H1AC), C145(H14L,H14M,H14N)
;
_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
O1 O 1.11634(12) 0.54142(9) 0.48639(8) 0.0429(4) Uani 1 1 d . . . . .
O2 O 0.99964(14) 0.84907(10) 0.48367(9) 0.0498(5) Uani 1 1 d . . . . .
O3 O 0.87243(14) 0.68651(11) 0.34100(8) 0.0484(4) Uani 1 1 d . . . . .
O4 O 0.58496(14) 0.80705(12) 0.49300(9) 0.0555(5) Uani 1 1 d . . . . .
O5 O 0.88599(15) -0.12666(10) 0.84561(8) 0.0493(5) Uani 1 1 d . . . . .
O6 O 1.06084(15) 0.06067(12) 0.70395(8) 0.0579(5) Uani 1 1 d . . . . .
O7 O 0.88785(14) 0.06808(11) 0.91354(9) 0.0509(5) Uani 1 1 d . . . . .
O8 O 1.27110(15) 0.02190(11) 0.97817(11) 0.0633(6) Uani 1 1 d . . . . .
O9 O 0.39295(17) 0.84120(12) 0.84657(9) 0.0623(6) Uani 1 1 d . . . . .
O10 O 0.36437(13) 0.69327(11) 1.06128(8) 0.0518(5) Uani 1 1 d . . . . .
O11 O 0.10773(13) 0.69546(10) 0.89730(8) 0.0481(4) Uani 1 1 d . . . . .
O12 O 0.36783(15) 0.43977(10) 1.00179(8) 0.0516(5) Uani 1 1 d . . . . .
C1 C 1.00159(16) 0.53746(12) 0.77922(9) 0.0314(4) Uani 1 1 d . . . . .
C2 C 0.91658(16) 0.58880(13) 0.79556(9) 0.0335(5) Uani 1 1 d . . . . .
H2 H 0.889883 0.633681 0.771072 0.040 Uiso 1 1 calc R . . . .
C3 C 0.87017(16) 0.57527(13) 0.84727(9) 0.0334(5) Uani 1 1 d . . . . .
C4 C 0.90680(16) 0.50691(12) 0.88136(9) 0.0331(5) Uani 1 1 d . . . . .
H4 H 0.874607 0.496615 0.916166 0.040 Uiso 1 1 calc R . . . .
C5 C 0.98958(16) 0.45379(12) 0.86509(9) 0.0305(4) Uani 1 1 d . . . . .
C6 C 1.03795(16) 0.47090(12) 0.81455(9) 0.0320(5) Uani 1 1 d . . . . .
H6 H 1.096805 0.436298 0.804222 0.038 Uiso 1 1 calc R . . . .
C7 C 1.05301(16) 0.55333(12) 0.72508(9) 0.0324(5) Uani 1 1 d . . . . .
C8 C 1.15533(17) 0.53623(13) 0.72157(10) 0.0364(5) Uani 1 1 d . . . . .
H8 H 1.193309 0.514060 0.754402 0.044 Uiso 1 1 calc R . . . .
C9 C 1.20188(16) 0.55129(14) 0.67074(10) 0.0373(5) Uani 1 1 d . . . . .
H9 H 1.271492 0.539552 0.669283 0.045 Uiso 1 1 calc R . . . .
C10 C 1.14851(16) 0.58335(12) 0.62166(9) 0.0326(5) Uani 1 1 d . . . . .
C11 C 1.04679(16) 0.59949(13) 0.62540(9) 0.0358(5) Uani 1 1 d . . . . .
H11 H 1.008834 0.620885 0.592434 0.043 Uiso 1 1 calc R . . . .
C12 C 0.99962(16) 0.58502(13) 0.67620(10) 0.0360(5) Uani 1 1 d . . . . .
H12 H 0.929999 0.596909 0.677610 0.043 Uiso 1 1 calc R . . . .
C13 C 1.20091(16) 0.60133(14) 0.56651(10) 0.0370(5) Uani 1 1 d . . . . .
H13A H 1.249980 0.627604 0.574204 0.044 Uiso 1 1 calc R . . . .
H13B H 1.236549 0.553809 0.552154 0.044 Uiso 1 1 calc R . . . .
C14 C 1.13217(16) 0.64932(13) 0.52146(9) 0.0341(5) Uani 1 1 d . . . . .
C15 C 1.08851(16) 0.61831(13) 0.48312(9) 0.0334(5) Uani 1 1 d . . . . .
C16 C 1.01885(16) 0.66416(13) 0.44547(10) 0.0342(5) Uani 1 1 d . . . . .
H16 H 0.990734 0.642131 0.419143 0.041 Uiso 1 1 calc R . . . .
C17 C 0.98911(16) 0.74166(13) 0.44532(10) 0.0343(5) Uani 1 1 d . . . . .
C18 C 1.03253(17) 0.77251(13) 0.48407(10) 0.0371(5) Uani 1 1 d . . . . .
C19 C 1.10353(17) 0.72702(14) 0.52082(10) 0.0372(5) Uani 1 1 d . . . . .
H19 H 1.133445 0.749220 0.546173 0.045 Uiso 1 1 calc R . . . .
C20 C 1.0806(2) 0.50865(16) 0.44442(14) 0.0557(7) Uani 1 1 d . . . . .
H20A H 1.102871 0.526532 0.406925 0.083 Uiso 1 1 calc GR . . . .
H20B H 1.008682 0.522820 0.445785 0.083 Uiso 1 1 calc GR . . . .
H20C H 1.105470 0.453923 0.451539 0.083 Uiso 1 1 calc GR . . . .
C21 C 1.0576(3) 0.88307(18) 0.5125(2) 0.0816(12) Uani 1 1 d . . . . .
H21A H 1.125996 0.867164 0.499615 0.122 Uiso 1 1 calc GR . . . .
H21B H 1.053882 0.867818 0.553405 0.122 Uiso 1 1 calc GR . . . .
H21C H 1.033182 0.937745 0.504563 0.122 Uiso 1 1 calc GR . . . .
C22 C 0.91216(17) 0.78992(14) 0.40347(11) 0.0393(5) Uani 1 1 d . . . . .
H22A H 0.899522 0.843152 0.409489 0.047 Uiso 1 1 calc R . . . .
H22B H 0.937885 0.785046 0.364396 0.047 Uiso 1 1 calc R . . . .
C23 C 0.81635(17) 0.76779(13) 0.40976(10) 0.0354(5) Uani 1 1 d . . . . .
C24 C 0.80009(17) 0.71375(13) 0.37973(10) 0.0363(5) Uani 1 1 d . . . . .
C25 C 0.71488(18) 0.69003(13) 0.38935(10) 0.0380(5) Uani 1 1 d . . . . .
H25 H 0.704918 0.652527 0.368794 0.046 Uiso 1 1 calc R . . . .
C26 C 0.64436(17) 0.72019(13) 0.42841(10) 0.0362(5) Uani 1 1 d . . . . .
C27 C 0.65884(17) 0.77693(14) 0.45687(10) 0.0395(5) Uani 1 1 d . . . . .
C28 C 0.74463(18) 0.79984(13) 0.44730(11) 0.0388(5) Uani 1 1 d . . . . .
H28 H 0.754065 0.838319 0.466978 0.047 Uiso 1 1 calc R . . . .
C29 C 0.8661(2) 0.62380(19) 0.31581(13) 0.0602(8) Uani 1 1 d . . . . .
H29A H 0.924633 0.607121 0.292303 0.090 Uiso 1 1 calc GR . . . .
H29B H 0.807508 0.637662 0.292148 0.090 Uiso 1 1 calc GR . . . .
H29C H 0.861820 0.583048 0.345498 0.090 Uiso 1 1 calc GR . . . .
C30 C 0.5955(2) 0.8677(2) 0.52037(16) 0.0689(9) Uani 1 1 d . . . . .
H30A H 0.603363 0.908577 0.491752 0.103 Uiso 1 1 calc GR . . . .
H30B H 0.653486 0.850542 0.544622 0.103 Uiso 1 1 calc GR . . . .
H30C H 0.537018 0.885672 0.543577 0.103 Uiso 1 1 calc GR . . . .
C31 C 0.55386(17) 0.69214(14) 0.43946(11) 0.0415(6) Uani 1 1 d . . . . .
H31A H 0.539172 0.673722 0.404648 0.050 Uiso 1 1 calc R . . . .
H31B H 0.497832 0.735079 0.446742 0.050 Uiso 1 1 calc R . . . .
C32 C 0.56061(16) 0.63006(12) 0.48862(9) 0.0334(5) Uani 1 1 d . . . . .
C33 C 0.64765(16) 0.57478(13) 0.50227(10) 0.0355(5) Uani 1 1 d . . . . .
H33 H 0.706382 0.577837 0.482363 0.043 Uiso 1 1 calc R . . . .
C34 C 0.64998(16) 0.51528(13) 0.54448(10) 0.0338(5) Uani 1 1 d . . . . .
H34 H 0.710474 0.478629 0.552992 0.041 Uiso 1 1 calc R . . . .
C35 C 0.56564(15) 0.50811(12) 0.57462(9) 0.0305(4) Uani 1 1 d . . . . .
C36 C 0.47900(16) 0.56398(14) 0.56116(10) 0.0386(5) Uani 1 1 d . . . . .
H36 H 0.420166 0.561044 0.580994 0.046 Uiso 1 1 calc R . . . .
C37 C 0.47695(17) 0.62396(14) 0.51927(11) 0.0391(5) Uani 1 1 d . . . . .
H37 H 0.416958 0.661509 0.511511 0.047 Uiso 1 1 calc R . . . .
C38 C 0.56672(15) 0.44318(12) 0.61824(9) 0.0297(4) Uani 1 1 d . . . . .
C39 C 0.63092(15) 0.37219(12) 0.61412(9) 0.0316(5) Uani 1 1 d . . . . .
H39 H 0.676807 0.366049 0.583575 0.038 Uiso 1 1 calc R . . . .
C40 C 0.62927(15) 0.31015(12) 0.65374(9) 0.0315(4) Uani 1 1 d . . . . .
C41 C 0.56124(16) 0.32025(13) 0.69851(9) 0.0332(5) Uani 1 1 d . . . . .
H41 H 0.558328 0.278406 0.725328 0.040 Uiso 1 1 calc R . . . .
C42 C 0.49771(15) 0.39042(12) 0.70455(9) 0.0315(4) Uani 1 1 d . . . . .
C43 C 0.50113(15) 0.45111(12) 0.66421(9) 0.0313(4) Uani 1 1 d . . . . .
H43 H 0.457839 0.499033 0.668037 0.038 Uiso 1 1 calc R . . . .
C44 C 0.69895(16) 0.23508(13) 0.65030(9) 0.0334(5) Uani 1 1 d . . . . .
C45 C 0.79485(18) 0.22735(13) 0.63202(11) 0.0411(5) Uani 1 1 d . . . . .
H45 H 0.815350 0.270870 0.618193 0.049 Uiso 1 1 calc R . . . .
C46 C 0.86169(18) 0.15737(14) 0.63346(11) 0.0433(6) Uani 1 1 d . . . . .
H46 H 0.927236 0.153972 0.620936 0.052 Uiso 1 1 calc R . . . .
C47 C 0.83529(18) 0.09300(13) 0.65255(9) 0.0367(5) Uani 1 1 d . . . . .
C48 C 0.7378(2) 0.09961(14) 0.66797(12) 0.0468(6) Uani 1 1 d . . . . .
H48 H 0.716880 0.055643 0.679480 0.056 Uiso 1 1 calc R . . . .
C49 C 0.67043(19) 0.16943(15) 0.66683(12) 0.0452(6) Uani 1 1 d . . . . .
H49 H 0.604072 0.172615 0.677422 0.054 Uiso 1 1 calc R . . . .
C50 C 0.91082(19) 0.01686(14) 0.65691(10) 0.0413(5) Uani 1 1 d . . . . .
H50A H 0.881512 -0.020129 0.643487 0.050 Uiso 1 1 calc R . . . .
H50B H 0.967744 0.020535 0.632080 0.050 Uiso 1 1 calc R . . . .
C51 C 0.94561(18) -0.01019(13) 0.71729(10) 0.0380(5) Uani 1 1 d . . . . .
C52 C 1.01634(19) 0.01546(14) 0.74044(11) 0.0416(6) Uani 1 1 d . . . . .
C53 C 1.03864(19) -0.00325(13) 0.79798(11) 0.0415(5) Uani 1 1 d . . . . .
H53 H 1.085790 0.016201 0.813328 0.050 Uiso 1 1 calc R . . . .
C54 C 0.99341(18) -0.04965(12) 0.83321(10) 0.0367(5) Uani 1 1 d . . . . .
C55 C 0.92674(19) -0.07864(13) 0.80899(10) 0.0394(5) Uani 1 1 d . . . . .
C56 C 0.90217(19) -0.05843(13) 0.75252(10) 0.0400(5) Uani 1 1 d . . . . .
H56 H 0.854741 -0.077767 0.737335 0.048 Uiso 1 1 calc R . . . .
C57 C 1.1389(3) 0.0820(2) 0.72554(16) 0.0816(12) Uani 1 1 d . . . . .
H57A H 1.169078 0.108730 0.694759 0.122 Uiso 1 1 calc GR . . . .
H57B H 1.188012 0.037108 0.742091 0.122 Uiso 1 1 calc GR . . . .
H57C H 1.113704 0.114854 0.754762 0.122 Uiso 1 1 calc GR . . . .
C58 C 0.8180(2) -0.15817(19) 0.82264(14) 0.0623(8) Uani 1 1 d . . . . .
H58A H 0.848257 -0.183574 0.790236 0.093 Uiso 1 1 calc GR . . . .
H58B H 0.759352 -0.118236 0.810169 0.093 Uiso 1 1 calc GR . . . .
H58C H 0.799592 -0.194445 0.851678 0.093 Uiso 1 1 calc GR . . . .
C59 C 1.0147(2) -0.06774(13) 0.89628(10) 0.0430(6) Uani 1 1 d . . . . .
H59A H 0.954339 -0.073949 0.916640 0.052 Uiso 1 1 calc R . . . .
H59B H 1.065503 -0.116247 0.902897 0.052 Uiso 1 1 calc R . . . .
C60 C 1.04904(19) -0.00927(13) 0.92112(9) 0.0377(5) Uani 1 1 d . . . . .
C61 C 0.98262(18) 0.05880(13) 0.92955(10) 0.0375(5) Uani 1 1 d . . . . .
C62 C 1.01380(18) 0.11233(13) 0.95337(10) 0.0375(5) Uani 1 1 d . . . . .
H62 H 0.967729 0.158506 0.958916 0.045 Uiso 1 1 calc R . . . .
C63 C 1.11051(18) 0.09999(12) 0.96924(9) 0.0351(5) Uani 1 1 d . . . . .
C64 C 1.17698(19) 0.03183(14) 0.96113(11) 0.0422(6) Uani 1 1 d . . . . .
C65 C 1.1454(2) -0.02147(13) 0.93708(11) 0.0438(6) Uani 1 1 d . . . . .
H65 H 1.191386 -0.067638 0.931450 0.053 Uiso 1 1 calc R . . . .
C66 C 0.8176(2) 0.13495(19) 0.92557(17) 0.0681(9) Uani 1 1 d . . . . .
H66A H 0.833770 0.178364 0.903612 0.102 Uiso 1 1 calc GR . . . .
H66B H 0.818665 0.139180 0.966107 0.102 Uiso 1 1 calc GR . . . .
H66C H 0.752106 0.133383 0.915281 0.102 Uiso 1 1 calc GR . . . .
C67 C 1.3414(2) -0.04491(19) 0.9660(2) 0.0780(11) Uani 1 1 d . . . . .
H67A H 1.349504 -0.044243 0.924808 0.117 Uiso 1 1 calc GR . . . .
H67B H 1.318575 -0.088517 0.981803 0.117 Uiso 1 1 calc GR . . . .
H67C H 1.404366 -0.048001 0.982839 0.117 Uiso 1 1 calc GR . . . .
C68 C 1.14246(19) 0.15979(13) 0.99446(10) 0.0391(5) Uani 1 1 d . . . . .
H68A H 1.119340 0.160580 1.034305 0.047 Uiso 1 1 calc R . . . .
H68B H 1.215044 0.147091 0.994407 0.047 Uiso 1 1 calc R . . . .
C69 C 1.10254(17) 0.23689(12) 0.96185(10) 0.0333(5) Uani 1 1 d . . . . .
C70 C 1.11434(19) 0.24783(13) 0.90306(10) 0.0393(5) Uani 1 1 d . . . . .
H70 H 1.148793 0.206814 0.883881 0.047 Uiso 1 1 calc R . . . .
C71 C 1.07676(18) 0.31728(13) 0.87236(10) 0.0368(5) Uani 1 1 d . . . . .
H71 H 1.084962 0.323124 0.832331 0.044 Uiso 1 1 calc R . . . .
C72 C 1.02679(16) 0.37921(12) 0.89924(9) 0.0308(4) Uani 1 1 d . . . . .
C73 C 1.01516(17) 0.36810(12) 0.95783(9) 0.0344(5) Uani 1 1 d . . . . .
H73 H 0.981376 0.409104 0.977202 0.041 Uiso 1 1 calc R . . . .
C74 C 1.05220(17) 0.29800(13) 0.98832(9) 0.0355(5) Uani 1 1 d . . . . .
H74 H 1.042824 0.291796 1.028249 0.043 Uiso 1 1 calc R . . . .
C75 C 0.78611(16) 0.63430(12) 0.86601(10) 0.0337(5) Uani 1 1 d . . . . .
C76 C 0.71252(17) 0.67567(14) 0.82803(11) 0.0397(5) Uani 1 1 d . . . . .
H76 H 0.714166 0.663781 0.790370 0.048 Uiso 1 1 calc R . . . .
C77 C 0.63701(18) 0.73403(14) 0.84499(11) 0.0435(6) Uani 1 1 d . . . . .
H77 H 0.586680 0.760716 0.819042 0.052 Uiso 1 1 calc R . . . .
C78 C 0.63431(17) 0.75371(13) 0.89922(11) 0.0399(5) Uani 1 1 d . . . . .
C79 C 0.70745(18) 0.71214(13) 0.93705(11) 0.0403(5) Uani 1 1 d . . . . .
H79 H 0.706134 0.724647 0.974512 0.048 Uiso 1 1 calc R . . . .
C80 C 0.78194(17) 0.65299(13) 0.92103(10) 0.0373(5) Uani 1 1 d . . . . .
H80 H 0.830444 0.625006 0.947654 0.045 Uiso 1 1 calc R . . . .
C81 C 0.5521(2) 0.81708(14) 0.91772(14) 0.0496(7) Uani 1 1 d . . . . .
H81A H 0.535119 0.858234 0.885989 0.059 Uiso 1 1 calc R . . . .
H81B H 0.574530 0.836928 0.949681 0.059 Uiso 1 1 calc R . . . .
C82 C 0.46142(18) 0.79108(13) 0.93594(12) 0.0412(6) Uani 1 1 d . . . . .
C83 C 0.38335(19) 0.80347(14) 0.89935(11) 0.0437(6) Uani 1 1 d . . . . .
C84 C 0.30153(19) 0.77930(14) 0.91732(11) 0.0431(6) Uani 1 1 d . . . . .
H84 H 0.248276 0.788347 0.892119 0.052 Uiso 1 1 calc R . . . .
C85 C 0.29564(17) 0.74184(13) 0.97183(11) 0.0377(5) Uani 1 1 d . . . . .
C86 C 0.37410(17) 0.72948(13) 1.00807(11) 0.0393(5) Uani 1 1 d . . . . .
C87 C 0.45613(17) 0.75414(13) 0.98982(12) 0.0418(6) Uani 1 1 d . . . . .
H87 H 0.509456 0.745388 1.014923 0.050 Uiso 1 1 calc R . . . .
C88 C 0.3079(3) 0.8701(2) 0.81205(16) 0.0794(11) Uani 1 1 d . . . . .
H88A H 0.322655 0.902706 0.779007 0.119 Uiso 1 1 calc GR . . . .
H88B H 0.254154 0.898981 0.834074 0.119 Uiso 1 1 calc GR . . . .
H88C H 0.288493 0.828419 0.799367 0.119 Uiso 1 1 calc GR . . . .
C89 C 0.4475(3) 0.6716(3) 1.09572(16) 0.0886(13) Uani 1 1 d . . . . .
H89A H 0.504821 0.647223 1.073829 0.133 Uiso 1 1 calc GR . . . .
H89B H 0.437222 0.636433 1.128299 0.133 Uiso 1 1 calc GR . . . .
H89C H 0.458659 0.715963 1.109105 0.133 Uiso 1 1 calc GR . . . .
C90 C 0.20729(18) 0.71300(14) 0.99016(11) 0.0417(5) Uani 1 1 d . . . . .
H90A H 0.147099 0.748960 0.973649 0.050 Uiso 1 1 calc R . . . .
H90B H 0.200463 0.708872 1.031953 0.050 Uiso 1 1 calc R . . . .
C91 C 0.21855(17) 0.63663(14) 0.97088(10) 0.0378(5) Uani 1 1 d . . . . .
C92 C 0.16691(17) 0.62968(14) 0.92472(10) 0.0385(5) Uani 1 1 d . . . . .
C93 C 0.17786(18) 0.55968(14) 0.90757(10) 0.0395(5) Uani 1 1 d . . . . .
H93 H 0.139394 0.555025 0.877302 0.047 Uiso 1 1 calc R . . . .
C94 C 0.24469(18) 0.49597(14) 0.93422(10) 0.0379(5) Uani 1 1 d . . . . .
C95 C 0.29919(18) 0.50369(14) 0.97902(10) 0.0391(5) Uani 1 1 d . . . . .
C96 C 0.28382(18) 0.57330(15) 0.99807(10) 0.0407(5) Uani 1 1 d . . . . .
H96 H 0.318502 0.577510 1.030148 0.049 Uiso 1 1 calc R . . . .
C97 C 0.0434(2) 0.68870(19) 0.85550(14) 0.0625(8) Uani 1 1 d . . . . .
H97A H 0.081902 0.664519 0.824598 0.094 Uiso 1 1 calc GR . . . .
H97B H 0.003295 0.738652 0.840544 0.094 Uiso 1 1 calc GR . . . .
H97C H 0.000540 0.658250 0.872518 0.094 Uiso 1 1 calc GR . . . .
C98 C 0.4156(2) 0.44195(17) 1.05224(13) 0.0576(7) Uani 1 1 d . . . . .
H98A H 0.455646 0.477561 1.044916 0.086 Uiso 1 1 calc GR . . . .
H98B H 0.457876 0.391903 1.065093 0.086 Uiso 1 1 calc GR . . . .
H98C H 0.366467 0.457878 1.081611 0.086 Uiso 1 1 calc GR . . . .
C99 C 0.26084(19) 0.42244(14) 0.91119(10) 0.0393(5) Uani 1 1 d . . . . .
H99A H 0.196144 0.413885 0.905616 0.047 Uiso 1 1 calc R . . . .
H99B H 0.296460 0.381748 0.939798 0.047 Uiso 1 1 calc R . . . .
C100 C 0.31802(16) 0.41716(13) 0.85555(9) 0.0320(5) Uani 1 1 d . . . . .
C101 C 0.32618(16) 0.35630(13) 0.82589(10) 0.0340(5) Uani 1 1 d . . . . .
H101 H 0.292863 0.319652 0.839754 0.041 Uiso 1 1 calc R . . . .
C102 C 0.38181(16) 0.34806(13) 0.77664(10) 0.0337(5) Uani 1 1 d . . . . .
H102 H 0.385931 0.305968 0.757319 0.040 Uiso 1 1 calc R . . . .
C103 C 0.43202(16) 0.40072(12) 0.75489(9) 0.0317(5) Uani 1 1 d . . . . .
C104 C 0.42121(17) 0.46270(13) 0.78349(10) 0.0360(5) Uani 1 1 d . . . . .
H104 H 0.452418 0.500386 0.768906 0.043 Uiso 1 1 calc R . . . .
C105 C 0.36561(17) 0.47052(13) 0.83300(10) 0.0360(5) Uani 1 1 d . . . . .
H105 H 0.360023 0.513262 0.851815 0.043 Uiso 1 1 calc R . . . .
C106 C 0.3300(3) 0.8773(2) 0.5543(2) 0.150(3) Uani 1 1 d . U . . .
H106 H 0.370998 0.830690 0.570822 0.179 Uiso 1 1 calc R . . . .
C107 C 0.3334(3) 0.8982(3) 0.4962(2) 0.152(3) Uani 1 1 d G U . . .
H107 H 0.376752 0.865919 0.472919 0.182 Uiso 1 1 calc R . . . .
C108 C 0.2733(3) 0.9663(3) 0.47201(18) 0.145(2) Uani 1 1 d G U . . .
H108 H 0.275682 0.980624 0.432261 0.174 Uiso 1 1 calc R . . . .
C109 C 0.2099(3) 1.0135(2) 0.5060(2) 0.140(2) Uani 1 1 d G U . . .
H109 H 0.168856 1.060100 0.489506 0.168 Uiso 1 1 calc R . . . .
C110 C 0.2065(3) 0.9926(2) 0.5642(2) 0.1203(19) Uani 1 1 d G U . . .
H110 H 0.163101 1.024872 0.587410 0.144 Uiso 1 1 calc R . . . .
C111 C 0.2665(4) 0.9245(3) 0.58832(19) 0.156(3) Uani 1 1 d G U . . .
C112 C 0.2590(12) 0.9120(7) 0.6476(5) 0.294(7) Uani 1 1 d . U . . .
H11A H 0.197657 0.898758 0.658242 0.441 Uiso 1 1 calc GR . . . .
H11B H 0.259311 0.957639 0.663533 0.441 Uiso 1 1 calc GR . . . .
H11C H 0.314733 0.870832 0.662405 0.441 Uiso 1 1 calc GR . . . .
C113 C 0.2954(4) 0.6892(2) 0.7822(2) 0.0898(13) Uani 1 1 d . . . . .
H113 H 0.245149 0.697341 0.810326 0.108 Uiso 1 1 calc R . . . .
C114 C 0.3926(5) 0.6626(2) 0.7982(3) 0.1031(15) Uani 1 1 d . . . . .
H114 H 0.407663 0.654174 0.837403 0.124 Uiso 1 1 calc R . . . .
C115 C 0.4656(5) 0.6486(3) 0.7607(4) 0.124(2) Uani 1 1 d . . . . .
H115 H 0.532038 0.631842 0.772522 0.149 Uiso 1 1 calc R . . . .
C116 C 0.4423(6) 0.6588(4) 0.7046(4) 0.135(3) Uani 1 1 d . . . . .
H116 H 0.493677 0.646686 0.677475 0.162 Uiso 1 1 calc R . . . .
C117 C 0.3468(6) 0.6863(3) 0.6858(2) 0.118(2) Uani 1 1 d . . . . .
H117 H 0.333147 0.692964 0.646489 0.141 Uiso 1 1 calc R . . . .
C118 C 0.2706(4) 0.7040(3) 0.7252(2) 0.0962(14) Uani 1 1 d . . . . .
C119 C 0.1668(5) 0.7371(4) 0.7059(3) 0.129(2) Uani 1 1 d . . . . .
H11D H 0.130442 0.699068 0.713717 0.194 Uiso 1 1 calc GR . . . .
H11E H 0.166251 0.754010 0.665161 0.194 Uiso 1 1 calc GR . . . .
H11F H 0.135759 0.779864 0.726384 0.194 Uiso 1 1 calc GR . . . .
C120 C 0.4765(5) 0.0097(4) 0.7521(2) 0.215(4) Uani 1 1 d . U . . .
H120 H 0.468480 0.012311 0.791635 0.258 Uiso 1 1 calc R . . . .
C121 C 0.5344(5) -0.0551(3) 0.7325(3) 0.216(4) Uani 1 1 d G U . . .
H121 H 0.565960 -0.096896 0.758637 0.259 Uiso 1 1 calc R . . . .
C122 C 0.5461(6) -0.0589(4) 0.6745(4) 0.278(6) Uani 1 1 d G U . . .
H122 H 0.585655 -0.103225 0.661148 0.334 Uiso 1 1 calc R . . . .
C123 C 0.4999(7) 0.0022(6) 0.6362(2) 0.295(6) Uani 1 1 d G U . . .
H123 H 0.507869 -0.000348 0.596656 0.353 Uiso 1 1 calc R . . . .
C124 C 0.4420(6) 0.0671(4) 0.6558(3) 0.241(5) Uani 1 1 d G U . . .
H124 H 0.410388 0.108859 0.629653 0.289 Uiso 1 1 calc R . . . .
C125 C 0.4303(5) 0.0709(3) 0.7137(3) 0.202(4) Uani 1 1 d G U . . .
C126 C 0.3684(7) 0.1431(4) 0.7318(5) 0.238(6) Uani 1 1 d . U . . .
H12A H 0.326930 0.132219 0.764167 0.357 Uiso 1 1 calc GR . . . .
H12B H 0.326857 0.171997 0.700320 0.357 Uiso 1 1 calc GR . . . .
H12C H 0.411007 0.172146 0.742869 0.357 Uiso 1 1 calc GR . . . .
C127 C 0.5455(4) 0.1511(3) 0.8424(2) 0.0936(13) Uani 1 1 d . . . . .
H127 H 0.508270 0.200506 0.828924 0.112 Uiso 1 1 calc R . . . .
C128 C 0.6370(4) 0.1220(3) 0.8203(2) 0.0994(14) Uani 1 1 d . . . . .
H128 H 0.662243 0.152122 0.791448 0.119 Uiso 1 1 calc R . . . .
C129 C 0.6924(4) 0.0524(4) 0.8380(3) 0.120(2) Uani 1 1 d . . . . .
H129 H 0.755301 0.033637 0.821624 0.144 Uiso 1 1 calc R . . . .
C130 C 0.6565(6) 0.0090(4) 0.8801(3) 0.125(2) Uani 1 1 d . . . . .
H130 H 0.695554 -0.039598 0.894098 0.150 Uiso 1 1 calc R . . . .
C131 C 0.5648(6) 0.0355(3) 0.9020(3) 0.124(2) Uani 1 1 d . . . . .
H131 H 0.539230 0.004059 0.929751 0.149 Uiso 1 1 calc R . . . .
C132 C 0.5082(4) 0.1077(3) 0.8843(2) 0.1050(15) Uani 1 1 d . . . . .
C133 C 0.4090(5) 0.1385(4) 0.9092(3) 0.160(3) Uani 1 1 d . . . . .
H13C H 0.395069 0.193144 0.907182 0.240 Uiso 1 1 calc GR . . . .
H13D H 0.407406 0.116567 0.948837 0.240 Uiso 1 1 calc GR . . . .
H13E H 0.359361 0.126065 0.887825 0.240 Uiso 1 1 calc GR . . . .
C134 C 0.7488(3) 0.7602(3) 0.67406(17) 0.0902(12) Uani 1 1 d . . . . .
H134 H 0.746246 0.783926 0.707207 0.108 Uiso 1 1 calc R . . . .
C135 C 0.6805(4) 0.7223(3) 0.6658(2) 0.1073(16) Uani 1 1 d . . . . .
H135 H 0.630081 0.721135 0.693384 0.129 Uiso 1 1 calc R . . . .
C136 C 0.6834(4) 0.6869(3) 0.6198(2) 0.1009(15) Uani 1 1 d . . . . .
H136 H 0.636318 0.660383 0.615336 0.121 Uiso 1 1 calc R . . . .
C137 C 0.7539(3) 0.6896(2) 0.57995(18) 0.0797(11) Uani 1 1 d . . . . .
H137 H 0.756306 0.665004 0.547267 0.096 Uiso 1 1 calc R . . . .
C138 C 0.8222(3) 0.72768(19) 0.58651(15) 0.0661(9) Uani 1 1 d . . . . .
H138 H 0.870890 0.729135 0.557891 0.079 Uiso 1 1 calc R . . . .
C139 C 0.8224(3) 0.7632(2) 0.63248(17) 0.0718(9) Uani 1 1 d . . . . .
C140 C 0.8980(4) 0.8018(3) 0.6402(3) 0.1109(16) Uani 1 1 d . . . . .
H14O H 0.957425 0.764946 0.655551 0.166 Uiso 1 1 calc GR . . . .
H14P H 0.873443 0.838873 0.666531 0.166 Uiso 1 1 calc GR . . . .
H14Q H 0.913377 0.827052 0.603531 0.166 Uiso 1 1 calc GR . . . .
C141 C 0.9191(11) 0.2266(10) 0.7761(5) 0.322(10) Uani 1 1 d . . . . .
H14A H 0.951831 0.240391 0.740723 0.483 Uiso 1 1 calc GR . . . .
H14B H 0.895083 0.183005 0.772304 0.483 Uiso 1 1 calc GR . . . .
H14C H 0.965869 0.214081 0.807297 0.483 Uiso 1 1 calc GR . . . .
C142 C 0.8374(11) 0.2889(9) 0.7876(6) 0.281(8) Uani 1 1 d . . . . .
H14D H 0.776548 0.274636 0.781860 0.337 Uiso 1 1 calc R . . . .
H14E H 0.839596 0.293951 0.828390 0.337 Uiso 1 1 calc R . . . .
C143 C 0.8278(10) 0.3599(9) 0.7576(5) 0.233(6) Uani 1 1 d . . . . .
H14F H 0.837754 0.350858 0.717408 0.279 Uiso 1 1 calc R . . . .
H14G H 0.886596 0.374169 0.767803 0.279 Uiso 1 1 calc R . . . .
C144 C 0.7490(13) 0.4285(8) 0.7563(10) 0.324(12) Uani 1 1 d . . . . .
H14J H 0.746328 0.446842 0.793653 0.388 Uiso 0.621(13) 1 calc R . P A 2
H14K H 0.686449 0.415886 0.751934 0.388 Uiso 0.621(13) 1 calc R . P A 2
H14H H 0.693620 0.424257 0.734249 0.388 Uiso 0.379(13) 1 calc R . P A 1
H14I H 0.772272 0.471054 0.737209 0.388 Uiso 0.379(13) 1 calc R . P A 1
C1A C 0.7150(9) 0.4433(8) 0.8136(5) 0.086(4) Uani 0.379(13) 1 d . . P A 1
H1AA H 0.748409 0.400950 0.840926 0.129 Uiso 0.379(13) 1 calc GR . P A 1
H1AB H 0.643980 0.449744 0.816382 0.129 Uiso 0.379(13) 1 calc GR . P A 1
H1AC H 0.729766 0.489077 0.821786 0.129 Uiso 0.379(13) 1 calc GR . P A 1
C145 C 0.7534(9) 0.4909(7) 0.7122(4) 0.140(5) Uani 0.621(13) 1 d . . P A 2
H14L H 0.708918 0.537571 0.722469 0.210 Uiso 0.621(13) 1 calc GR . P A 2
H14M H 0.733716 0.480697 0.675828 0.210 Uiso 0.621(13) 1 calc GR . P A 2
H14N H 0.820645 0.495816 0.709044 0.210 Uiso 0.621(13) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C15 1.374(3) . ?
O1 C20 1.418(3) . ?
O2 C18 1.377(3) . ?
O2 C21 1.416(4) . ?
O3 C24 1.383(3) . ?
O3 C29 1.411(4) . ?
O4 C27 1.370(3) . ?
O4 C30 1.425(4) . ?
O5 C55 1.388(3) . ?
O5 C58 1.420(3) . ?
O6 C52 1.382(3) . ?
O6 C57 1.411(4) . ?
O7 C61 1.371(3) . ?
O7 C66 1.422(4) . ?
O8 C64 1.368(3) . ?
O8 C67 1.423(4) . ?
O9 C83 1.377(3) . ?
O9 C88 1.427(4) . ?
O10 C86 1.374(3) . ?
O10 C89 1.401(4) . ?
O11 C92 1.383(3) . ?
O11 C97 1.420(3) . ?
O12 C95 1.381(3) . ?
O12 C98 1.416(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.389(3) . ?
C1 C7 1.486(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(3) . ?
C3 C4 1.399(3) . ?
C3 C75 1.483(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 C6 1.400(3) . ?
C5 C72 1.489(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(3) . ?
C7 C12 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(3) . ?
C10 C11 1.390(3) . ?
C10 C13 1.522(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.505(3) . ?
C14 C15 1.393(3) . ?
C14 C19 1.395(3) . ?
C15 C16 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C17 C18 1.396(3) . ?
C17 C22 1.522(3) . ?
C18 C19 1.384(3) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.519(3) . ?
C23 C24 1.385(3) . ?
C23 C28 1.384(4) . ?
C24 C25 1.395(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(4) . ?
C26 C27 1.396(4) . ?
C26 C31 1.512(3) . ?
C27 C28 1.395(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.520(3) . ?
C32 C33 1.394(3) . ?
C32 C37 1.386(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(3) . ?
C35 C36 1.395(3) . ?
C35 C38 1.485(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(3) . ?
C38 C43 1.399(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(3) . ?
C40 C41 1.400(3) . ?
C40 C44 1.488(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(3) . ?
C42 C43 1.395(3) . ?
C42 C103 1.483(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(3) . ?
C44 C49 1.396(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.370(3) . ?
C47 C48 1.390(4) . ?
C47 C50 1.522(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(4) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.517(3) . ?
C51 C52 1.386(4) . ?
C51 C56 1.396(3) . ?
C52 C53 1.397(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(3) . ?
C54 C55 1.390(4) . ?
C54 C59 1.520(3) . ?
C55 C56 1.381(3) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.507(3) . ?
C60 C61 1.393(3) . ?
C60 C65 1.383(4) . ?
C61 C62 1.390(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(3) . ?
C63 C64 1.392(3) . ?
C63 C68 1.515(3) . ?
C64 C65 1.393(4) . ?
C65 H65 0.9500 . ?
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 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.515(3) . ?
C69 C70 1.396(3) . ?
C69 C74 1.384(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.381(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.399(3) . ?
C72 C73 1.391(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.387(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.400(3) . ?
C75 C80 1.395(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.392(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.385(4) . ?
C78 C79 1.395(4) . ?
C78 C81 1.514(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.385(3) . ?
C80 H80 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.519(4) . ?
C82 C83 1.389(4) . ?
C82 C87 1.382(4) . ?
C83 C84 1.385(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.400(4) . ?
C85 C86 1.389(3) . ?
C85 C90 1.518(3) . ?
C86 C87 1.394(3) . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.522(3) . ?
C91 C92 1.387(3) . ?
C91 C96 1.388(4) . ?
C92 C93 1.388(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.398(4) . ?
C94 C95 1.390(4) . ?
C94 C99 1.503(3) . ?
C95 C96 1.392(4) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.521(3) . ?
C100 C101 1.393(3) . ?
C100 C105 1.388(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.385(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.398(3) . ?
C103 C104 1.390(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.389(3) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C106 C107 1.3900 . ?
C106 C111 1.3900 . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C108 H108 0.9500 . ?
C108 C109 1.3900 . ?
C109 H109 0.9500 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 C112 1.403(11) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H113 0.9500 . ?
C113 C114 1.383(7) . ?
C113 C118 1.390(7) . ?
C114 H114 0.9500 . ?
C114 C115 1.329(8) . ?
C115 H115 0.9500 . ?
C115 C116 1.367(10) . ?
C116 H116 0.9500 . ?
C116 C117 1.381(10) . ?
C117 H117 0.9500 . ?
C117 C118 1.396(7) . ?
C118 C119 1.498(8) . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C120 H120 0.9500 . ?
C120 C121 1.3900 . ?
C120 C125 1.3900 . ?
C121 H121 0.9500 . ?
C121 C122 1.3900 . ?
C122 H122 0.9500 . ?
C122 C123 1.3900 . ?
C123 H123 0.9500 . ?
C123 C124 1.3900 . ?
C124 H124 0.9500 . ?
C124 C125 1.3900 . ?
C125 C126 1.499(11) . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C127 H127 0.9500 . ?
C127 C128 1.371(6) . ?
C127 C132 1.379(7) . ?
C128 H128 0.9500 . ?
C128 C129 1.345(8) . ?
C129 H129 0.9500 . ?
C129 C130 1.373(9) . ?
C130 H130 0.9500 . ?
C130 C131 1.363(9) . ?
C131 H131 0.9500 . ?
C131 C132 1.390(7) . ?
C132 C133 1.493(8) . ?
C133 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C134 H134 0.9500 . ?
C134 C135 1.380(7) . ?
C134 C139 1.412(6) . ?
C135 H135 0.9500 . ?
C135 C136 1.348(7) . ?
C136 H136 0.9500 . ?
C136 C137 1.352(6) . ?
C137 H137 0.9500 . ?
C137 C138 1.373(5) . ?
C138 H138 0.9500 . ?
C138 C139 1.354(5) . ?
C139 C140 1.474(6) . ?
C140 H14O 0.9800 . ?
C140 H14P 0.9800 . ?
C140 H14Q 0.9800 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C141 C142 1.446(14) . ?
C142 H14D 0.9900 . ?
C142 H14E 0.9900 . ?
C142 C143 1.396(15) . ?
C143 H14F 0.9900 . ?
C143 H14G 0.9900 . ?
C143 C144 1.450(18) . ?
C144 H14J 0.9900 . ?
C144 H14K 0.9900 . ?
C144 H14H 0.9900 . ?
C144 H14I 0.9900 . ?
C144 C1A 1.46(2) . ?
C144 C145 1.473(18) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C145 H14L 0.9800 . ?
C145 H14M 0.9800 . ?
C145 H14N 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
C15 O1 C20 117.5(2) . . ?
C18 O2 C21 116.7(2) . . ?
C24 O3 C29 117.6(2) . . ?
C27 O4 C30 117.3(2) . . ?
C55 O5 C58 117.5(2) . . ?
C52 O6 C57 117.2(2) . . ?
C61 O7 C66 116.8(2) . . ?
C64 O8 C67 116.7(2) . . ?
C83 O9 C88 118.4(3) . . ?
C86 O10 C89 116.8(2) . . ?
C92 O11 C97 117.1(2) . . ?
C95 O12 C98 118.5(2) . . ?
C2 C1 C7 120.95(19) . . ?
C6 C1 C2 118.9(2) . . ?
C6 C1 C7 120.2(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 C75 119.7(2) . . ?
C4 C3 C75 121.4(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.7(2) . . ?
C4 C5 C72 121.93(19) . . ?
C6 C5 C72 119.37(19) . . ?
C1 C6 C5 121.3(2) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C1 121.5(2) . . ?
C12 C7 C1 120.2(2) . . ?
C12 C7 C8 118.3(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C13 120.44(19) . . ?
C11 C10 C9 117.7(2) . . ?
C11 C10 C13 121.80(19) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.7(2) . . ?
C11 C12 H12 119.6 . . ?
C10 C13 H13A 109.0 . . ?
C10 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C10 113.03(18) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C15 C14 C13 122.0(2) . . ?
C15 C14 C19 118.1(2) . . ?
C19 C14 C13 119.7(2) . . ?
O1 C15 C14 116.3(2) . . ?
O1 C15 C16 123.4(2) . . ?
C16 C15 C14 120.3(2) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(2) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 117.9(2) . . ?
C16 C17 C22 120.0(2) . . ?
C18 C17 C22 122.1(2) . . ?
O2 C18 C17 116.3(2) . . ?
O2 C18 C19 123.2(2) . . ?
C19 C18 C17 120.5(2) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.5(2) . . ?
C18 C19 H19 119.3 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.2 . . ?
C17 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C17 112.22(18) . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C24 C23 C22 121.1(2) . . ?
C28 C23 C22 120.2(2) . . ?
C28 C23 C24 118.7(2) . . ?
O3 C24 C23 115.9(2) . . ?
O3 C24 C25 124.0(2) . . ?
C23 C24 C25 120.2(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 118.5(2) . . ?
C25 C26 C31 120.4(2) . . ?
C27 C26 C31 121.0(2) . . ?
O4 C27 C26 116.1(2) . . ?
O4 C27 C28 124.1(2) . . ?
C28 C27 C26 119.8(2) . . ?
C23 C28 C27 121.5(2) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 108.4 . . ?
C26 C31 H31B 108.4 . . ?
C26 C31 C32 115.65(19) . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C33 C32 C31 122.3(2) . . ?
C37 C32 C31 120.0(2) . . ?
C37 C32 C33 117.5(2) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.1(2) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.6(2) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C36 117.0(2) . . ?
C34 C35 C38 121.89(19) . . ?
C36 C35 C38 121.06(19) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(2) . . ?
C37 C36 H36 119.3 . . ?
C32 C37 C36 121.4(2) . . ?
C32 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C35 121.55(19) . . ?
C43 C38 C35 120.39(19) . . ?
C43 C38 C39 118.04(19) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.76(19) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C41 118.3(2) . . ?
C39 C40 C44 121.93(19) . . ?
C41 C40 C44 119.72(19) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(2) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C43 118.80(19) . . ?
C41 C42 C103 120.18(19) . . ?
C43 C42 C103 120.9(2) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.6(2) . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C40 121.6(2) . . ?
C45 C44 C49 117.3(2) . . ?
C49 C44 C40 121.1(2) . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.3(2) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.4(2) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C48 117.9(2) . . ?
C46 C47 C50 120.8(2) . . ?
C48 C47 C50 121.3(2) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(2) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 H49 119.6 . . ?
C48 C49 C44 120.8(2) . . ?
C48 C49 H49 119.6 . . ?
C47 C50 H50A 109.3 . . ?
C47 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 C47 111.57(19) . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C52 C51 C50 121.7(2) . . ?
C52 C51 C56 117.8(2) . . ?
C56 C51 C50 120.4(2) . . ?
O6 C52 C51 116.5(2) . . ?
O6 C52 C53 123.0(2) . . ?
C51 C52 C53 120.5(2) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.4(2) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 C55 117.7(2) . . ?
C53 C54 C59 121.5(2) . . ?
C55 C54 C59 120.8(2) . . ?
O5 C55 C54 115.5(2) . . ?
C56 C55 O5 123.5(2) . . ?
C56 C55 C54 121.0(2) . . ?
C51 C56 H56 119.3 . . ?
C55 C56 C51 121.3(2) . . ?
C55 C56 H56 119.3 . . ?
O6 C57 H57A 109.5 . . ?
O6 C57 H57B 109.5 . . ?
O6 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O5 C58 H58A 109.5 . . ?
O5 C58 H58B 109.5 . . ?
O5 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 108.7 . . ?
C54 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 C54 114.37(19) . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C61 C60 C59 119.9(2) . . ?
C65 C60 C59 121.9(2) . . ?
C65 C60 C61 118.2(2) . . ?
O7 C61 C60 116.1(2) . . ?
O7 C61 C62 123.9(2) . . ?
C62 C61 C60 120.0(2) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.6(2) . . ?
C63 C62 H62 119.2 . . ?
C62 C63 C64 118.5(2) . . ?
C62 C63 C68 120.4(2) . . ?
C64 C63 C68 121.2(2) . . ?
O8 C64 C63 116.3(2) . . ?
O8 C64 C65 124.1(2) . . ?
C63 C64 C65 119.6(2) . . ?
C60 C65 C64 122.0(2) . . ?
C60 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
O7 C66 H66A 109.5 . . ?
O7 C66 H66B 109.5 . . ?
O7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O8 C67 H67A 109.5 . . ?
O8 C67 H67B 109.5 . . ?
O8 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.2 . . ?
C63 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C69 C68 C63 112.02(19) . . ?
C69 C68 H68A 109.2 . . ?
C69 C68 H68B 109.2 . . ?
C70 C69 C68 120.1(2) . . ?
C74 C69 C68 122.1(2) . . ?
C74 C69 C70 117.8(2) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 121.1(2) . . ?
C71 C70 H70 119.5 . . ?
C70 C71 H71 119.5 . . ?
C70 C71 C72 121.1(2) . . ?
C72 C71 H71 119.5 . . ?
C71 C72 C5 119.72(19) . . ?
C73 C72 C5 122.6(2) . . ?
C73 C72 C71 117.7(2) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 120.9(2) . . ?
C74 C73 H73 119.5 . . ?
C69 C74 C73 121.4(2) . . ?
C69 C74 H74 119.3 . . ?
C73 C74 H74 119.3 . . ?
C76 C75 C3 120.9(2) . . ?
C80 C75 C3 120.5(2) . . ?
C80 C75 C76 118.5(2) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.6(2) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 H77 119.6 . . ?
C78 C77 C76 120.8(2) . . ?
C78 C77 H77 119.6 . . ?
C77 C78 C79 118.4(2) . . ?
C77 C78 C81 120.8(2) . . ?
C79 C78 C81 120.7(2) . . ?
C78 C79 H79 119.4 . . ?
C80 C79 C78 121.3(2) . . ?
C80 C79 H79 119.4 . . ?
C75 C80 H80 119.8 . . ?
C79 C80 C75 120.3(2) . . ?
C79 C80 H80 119.8 . . ?
C78 C81 H81A 109.3 . . ?
C78 C81 H81B 109.3 . . ?
C78 C81 C82 111.5(2) . . ?
H81A C81 H81B 108.0 . . ?
C82 C81 H81A 109.3 . . ?
C82 C81 H81B 109.3 . . ?
C83 C82 C81 121.3(2) . . ?
C87 C82 C81 119.7(2) . . ?
C87 C82 C83 119.1(2) . . ?
O9 C83 C82 116.1(2) . . ?
O9 C83 C84 124.1(3) . . ?
C84 C83 C82 119.9(2) . . ?
C83 C84 H84 119.3 . . ?
C83 C84 C85 121.4(2) . . ?
C85 C84 H84 119.3 . . ?
C84 C85 C90 120.8(2) . . ?
C86 C85 C84 118.4(2) . . ?
C86 C85 C90 120.8(2) . . ?
O10 C86 C85 116.2(2) . . ?
O10 C86 C87 123.8(2) . . ?
C85 C86 C87 120.0(2) . . ?
C82 C87 C86 121.3(2) . . ?
C82 C87 H87 119.3 . . ?
C86 C87 H87 119.3 . . ?
O9 C88 H88A 109.5 . . ?
O9 C88 H88B 109.5 . . ?
O9 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O10 C89 H89A 109.5 . . ?
O10 C89 H89B 109.5 . . ?
O10 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 C91 110.60(19) . . ?
H90A C90 H90B 108.1 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C92 C91 C90 120.7(2) . . ?
C92 C91 C96 119.1(2) . . ?
C96 C91 C90 120.1(2) . . ?
O11 C92 C91 116.3(2) . . ?
O11 C92 C93 123.6(2) . . ?
C91 C92 C93 120.1(2) . . ?
C92 C93 H93 119.5 . . ?
C92 C93 C94 120.9(2) . . ?
C94 C93 H93 119.5 . . ?
C93 C94 C99 119.3(2) . . ?
C95 C94 C93 118.7(2) . . ?
C95 C94 C99 121.8(2) . . ?
O12 C95 C94 116.3(2) . . ?
O12 C95 C96 123.7(2) . . ?
C94 C95 C96 120.0(2) . . ?
C91 C96 C95 120.9(2) . . ?
C91 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
O11 C97 H97A 109.5 . . ?
O11 C97 H97B 109.5 . . ?
O11 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O12 C98 H98A 109.5 . . ?
O12 C98 H98B 109.5 . . ?
O12 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C94 C99 H99A 108.6 . . ?
C94 C99 H99B 108.6 . . ?
C94 C99 C100 114.65(19) . . ?
H99A C99 H99B 107.6 . . ?
C100 C99 H99A 108.6 . . ?
C100 C99 H99B 108.6 . . ?
C101 C100 C99 120.1(2) . . ?
C105 C100 C99 122.4(2) . . ?
C105 C100 C101 117.5(2) . . ?
C100 C101 H101 119.3 . . ?
C102 C101 C100 121.4(2) . . ?
C102 C101 H101 119.3 . . ?
C101 C102 H102 119.5 . . ?
C101 C102 C103 121.0(2) . . ?
C103 C102 H102 119.5 . . ?
C102 C103 C42 122.0(2) . . ?
C104 C103 C42 120.4(2) . . ?
C104 C103 C102 117.5(2) . . ?
C103 C104 H104 119.4 . . ?
C105 C104 C103 121.2(2) . . ?
C105 C104 H104 119.4 . . ?
C100 C105 C104 121.4(2) . . ?
C100 C105 H105 119.3 . . ?
C104 C105 H105 119.3 . . ?
C107 C106 H106 120.0 . . ?
C107 C106 C111 120.0 . . ?
C111 C106 H106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C107 C108 C109 120.0 . . ?
C109 C108 H108 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 C108 120.0 . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C106 C111 C112 125.9(7) . . ?
C110 C111 C106 120.0 . . ?
C110 C111 C112 114.1(7) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C114 C113 H113 119.8 . . ?
C114 C113 C118 120.5(5) . . ?
C118 C113 H113 119.8 . . ?
C113 C114 H114 118.8 . . ?
C115 C114 C113 122.3(6) . . ?
C115 C114 H114 118.8 . . ?
C114 C115 H115 121.0 . . ?
C114 C115 C116 118.0(7) . . ?
C116 C115 H115 121.0 . . ?
C115 C116 H116 118.8 . . ?
C115 C116 C117 122.4(6) . . ?
C117 C116 H116 118.8 . . ?
C116 C117 H117 120.3 . . ?
C116 C117 C118 119.4(6) . . ?
C118 C117 H117 120.3 . . ?
C113 C118 C117 117.2(6) . . ?
C113 C118 C119 122.2(5) . . ?
C117 C118 C119 120.6(6) . . ?
C118 C119 H11D 109.5 . . ?
C118 C119 H11E 109.5 . . ?
C118 C119 H11F 109.5 . . ?
H11D C119 H11E 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C121 C120 H120 120.0 . . ?
C121 C120 C125 120.0 . . ?
C125 C120 H120 120.0 . . ?
C120 C121 H121 120.0 . . ?
C120 C121 C122 120.0 . . ?
C122 C121 H121 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C120 C125 C126 122.9(6) . . ?
C124 C125 C120 120.0 . . ?
C124 C125 C126 117.1(6) . . ?
C125 C126 H12A 109.5 . . ?
C125 C126 H12B 109.5 . . ?
C125 C126 H12C 109.5 . . ?
H12A C126 H12B 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C128 C127 H127 120.5 . . ?
C128 C127 C132 119.1(5) . . ?
C132 C127 H127 120.5 . . ?
C127 C128 H128 118.7 . . ?
C129 C128 C127 122.6(6) . . ?
C129 C128 H128 118.7 . . ?
C128 C129 H129 120.6 . . ?
C128 C129 C130 118.8(6) . . ?
C130 C129 H129 120.6 . . ?
C129 C130 H130 119.9 . . ?
C131 C130 C129 120.1(6) . . ?
C131 C130 H130 119.9 . . ?
C130 C131 H131 119.5 . . ?
C130 C131 C132 120.9(6) . . ?
C132 C131 H131 119.5 . . ?
C127 C132 C131 118.4(5) . . ?
C127 C132 C133 120.0(5) . . ?
C131 C132 C133 121.6(6) . . ?
C132 C133 H13C 109.5 . . ?
C132 C133 H13D 109.5 . . ?
C132 C133 H13E 109.5 . . ?
H13C C133 H13D 109.5 . . ?
H13C C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
C135 C134 H134 120.5 . . ?
C135 C134 C139 119.0(4) . . ?
C139 C134 H134 120.5 . . ?
C134 C135 H135 119.1 . . ?
C136 C135 C134 121.8(5) . . ?
C136 C135 H135 119.1 . . ?
C135 C136 H136 120.4 . . ?
C135 C136 C137 119.3(5) . . ?
C137 C136 H136 120.4 . . ?
C136 C137 H137 119.8 . . ?
C136 C137 C138 120.3(4) . . ?
C138 C137 H137 119.8 . . ?
C137 C138 H138 118.9 . . ?
C139 C138 C137 122.1(4) . . ?
C139 C138 H138 118.9 . . ?
C134 C139 C140 120.8(4) . . ?
C138 C139 C134 117.4(4) . . ?
C138 C139 C140 121.8(4) . . ?
C139 C140 H14O 109.5 . . ?
C139 C140 H14P 109.5 . . ?
C139 C140 H14Q 109.5 . . ?
H14O C140 H14P 109.5 . . ?
H14O C140 H14Q 109.5 . . ?
H14P C140 H14Q 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C142 C141 H14A 109.5 . . ?
C142 C141 H14B 109.5 . . ?
C142 C141 H14C 109.5 . . ?
C141 C142 H14D 107.3 . . ?
C141 C142 H14E 107.3 . . ?
H14D C142 H14E 106.9 . . ?
C143 C142 C141 120.2(18) . . ?
C143 C142 H14D 107.3 . . ?
C143 C142 H14E 107.3 . . ?
C142 C143 H14F 104.5 . . ?
C142 C143 H14G 104.5 . . ?
C142 C143 C144 131.1(16) . . ?
H14F C143 H14G 105.6 . . ?
C144 C143 H14F 104.5 . . ?
C144 C143 H14G 104.5 . . ?
C143 C144 H14J 107.9 . . ?
C143 C144 H14K 107.9 . . ?
C143 C144 H14H 109.4 . . ?
C143 C144 H14I 109.4 . . ?
C143 C144 C1A 111.1(14) . . ?
C143 C144 C145 118(2) . . ?
H14J C144 H14K 107.2 . . ?
H14H C144 H14I 108.0 . . ?
C1A C144 H14H 109.4 . . ?
C1A C144 H14I 109.4 . . ?
C145 C144 H14J 107.9 . . ?
C145 C144 H14K 107.9 . . ?
C144 C1A H1AA 109.5 . . ?
C144 C1A H1AB 109.5 . . ?
C144 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C144 C145 H14L 109.5 . . ?
C144 C145 H14M 109.5 . . ?
C144 C145 H14N 109.5 . . ?
H14L C145 H14M 109.5 . . ?
H14L C145 H14N 109.5 . . ?
H14M C145 H14N 109.5 . . ?

_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_mo_210601_fang_699_135_0m
_database_code_depnum_ccdc_archive 'CCDC 2116331'
loop_
_audit_author_name
_audit_author_address
'Shuai Fang'
;zhejiang u
China
;
_audit_update_record             
;
2021-10-18 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C105 H96 O12, C9 H12'
_chemical_formula_sum            'C114 H108 O12'
_chemical_formula_weight         1670.00
_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      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                   13.898(4)
_cell_length_b                   19.031(6)
_cell_length_c                   24.191(8)
_cell_angle_alpha                112.073(13)
_cell_angle_beta                 103.948(14)
_cell_angle_gamma                93.107(10)
_cell_volume                     5680(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1124 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.9682.
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    0.977
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            157316
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.166
_diffrn_reflns_theta_min         2.025
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17618
_reflns_number_total             25049
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         25049
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      0.985
_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)+(0.0800P)²+1.9040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1620
_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
 C83-O9 \\sim C84-O9A
 with sigma of 0.02
 O9-C88 \\sim O9A-C88A
 with sigma of 0.02
 C83-O9A \\sim C84-O9
 with sigma of 0.02
 C86-O10 \\sim C87-O10A
 with sigma of 0.02
 O10-C89 \\sim O10-C89A
 with sigma of 0.02
 C86-O10A \\sim C87-O10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O9 \\sim C88 \\sim O9A \\sim C88A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
O10 \\sim C89 \\sim O10A \\sim C89A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
4. Others
 Sof(H83)=Sof(O9A)=Sof(C88A)=Sof(H88D)=Sof(H88E)=Sof(H88F)=1-FVAR(1)
 Sof(O9)=Sof(H84)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=FVAR(1)
 Sof(H86)=Sof(O10A)=Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=1-FVAR(2)
 Sof(O10)=Sof(H87)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C22(H22A,H22B), C31(H31A,H31B), C50(H50A,H50B), C59(H59A,
 H59B), C68(H68A,H68B), C81(H81A,H81B), C90(H90A,H90B), C99(H99A,H99B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C18(H18), C24(H24), C27(H27), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39),
  C41(H41), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C52(H52),
 C55(H55), C61(H61), C64(H64), C70(H70), C71(H71), C73(H73), C74(H74), C76(H76),
  C77(H77), C79(H79), C80(H80), C83(H83), C84(H84), C86(H86), C87(H87),
 C93(H93), C96(H96), C101(H101), C102(H102), C104(H104), C105(H105), C107(H107),
  C109(H109), C111(H111)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C97(H97A,H97B,H97C),
 C98(H98A,H98B,H98C), C112(H11A,H11B,H11C), C113(H11D,H11E,H11F), C114(H11G,
 H11H,H11I), C88A(H88D,H88E,H88F), C89A(H89D,H89E,H89F)
;
_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
O1 O 0.08559(9) 0.42301(7) 0.27030(6) 0.0410(3) Uani 1 1 d . . . . .
O2 O 0.01988(9) 0.59544(7) 0.49551(6) 0.0407(3) Uani 1 1 d . . . . .
O3 O 0.09452(10) 0.21332(8) 0.35214(7) 0.0493(3) Uani 1 1 d . . . . .
O4 O -0.27367(9) 0.28906(7) 0.26516(6) 0.0468(3) Uani 1 1 d . . . . .
O5 O 0.58088(9) -0.21187(6) 0.60488(6) 0.0399(3) Uani 1 1 d . . . . .
O6 O 0.62829(10) 0.08941(7) 0.77363(6) 0.0460(3) Uani 1 1 d . . . . .
O7 O 0.59405(10) 0.00605(8) 0.44931(6) 0.0506(3) Uani 1 1 d . . . . .
O8 O 0.88417(8) 0.01657(7) 0.65491(6) 0.0389(3) Uani 1 1 d . . . . .
O9 O 0.65744(15) 0.78923(12) 1.01288(9) 0.0659(6) Uani 0.814(4) 1 d D U P A 1
O10 O 0.53150(16) 0.57428(12) 1.09410(9) 0.0666(8) Uani 0.810(5) 1 d D U P B 1
O11 O 0.20202(13) 0.62202(10) 0.89142(7) 0.0720(5) Uani 1 1 d . . . . .
O12 O 0.25911(12) 0.64805(9) 1.13304(7) 0.0607(4) Uani 1 1 d . . . . .
C1 C 0.46907(12) 0.48634(9) 0.62931(8) 0.0349(4) Uani 1 1 d . . . . .
C2 C 0.50509(13) 0.52470(10) 0.69382(8) 0.0380(4) Uani 1 1 d . . . . .
H2 H 0.482311 0.571164 0.714148 0.046 Uiso 1 1 calc R . . . .
C3 C 0.57383(13) 0.49623(10) 0.72906(8) 0.0378(4) Uani 1 1 d . . . . .
C4 C 0.60670(13) 0.42800(10) 0.69858(8) 0.0374(4) Uani 1 1 d . . . . .
H4 H 0.652315 0.407615 0.722378 0.045 Uiso 1 1 calc R . . . .
C5 C 0.57435(12) 0.38904(9) 0.63420(8) 0.0337(3) Uani 1 1 d . . . . .
C6 C 0.50488(12) 0.41897(9) 0.60044(8) 0.0350(4) Uani 1 1 d . . . . .
H6 H 0.481363 0.392623 0.556494 0.042 Uiso 1 1 calc R . . . .
C7 C 0.39750(12) 0.51827(9) 0.59190(8) 0.0342(3) Uani 1 1 d . . . . .
C8 C 0.39502(13) 0.50319(11) 0.53065(8) 0.0422(4) Uani 1 1 d . . . . .
H8 H 0.435527 0.468495 0.511558 0.051 Uiso 1 1 calc R . . . .
C9 C 0.33538(14) 0.53720(11) 0.49678(9) 0.0427(4) Uani 1 1 d . . . . .
H9 H 0.336993 0.526266 0.455364 0.051 Uiso 1 1 calc R . . . .
C10 C 0.27305(12) 0.58706(9) 0.52196(8) 0.0335(3) Uani 1 1 d . . . . .
C11 C 0.27180(13) 0.60000(10) 0.58204(8) 0.0388(4) Uani 1 1 d . . . . .
H11 H 0.228384 0.632532 0.600101 0.047 Uiso 1 1 calc R . . . .
C12 C 0.33244(13) 0.56661(10) 0.61657(8) 0.0394(4) Uani 1 1 d . . . . .
H12 H 0.329684 0.576773 0.657682 0.047 Uiso 1 1 calc R . . . .
C13 C 0.21060(12) 0.62565(9) 0.48447(8) 0.0366(4) Uani 1 1 d . . . . .
H13A H 0.181578 0.666210 0.512053 0.044 Uiso 1 1 calc R . . . .
H13B H 0.254600 0.650514 0.468123 0.044 Uiso 1 1 calc R . . . .
C14 C 0.12678(12) 0.56922(9) 0.43091(8) 0.0335(3) Uani 1 1 d . . . . .
C15 C 0.14388(12) 0.52706(9) 0.37396(8) 0.0350(4) Uani 1 1 d . . . . .
H15 H 0.207085 0.537687 0.367747 0.042 Uiso 1 1 calc R . . . .
C16 C 0.07041(12) 0.46988(9) 0.32617(8) 0.0336(3) Uani 1 1 d . . . . .
C17 C -0.02423(12) 0.45499(9) 0.33326(8) 0.0317(3) Uani 1 1 d . . . . .
C18 C -0.04263(12) 0.49850(9) 0.38910(8) 0.0333(3) Uani 1 1 d . . . . .
H18 H -0.107380 0.490152 0.394175 0.040 Uiso 1 1 calc R . . . .
C19 C 0.03185(12) 0.55411(9) 0.43784(8) 0.0335(3) Uani 1 1 d . . . . .
C20 C 0.17966(17) 0.43782(15) 0.26047(11) 0.0677(6) Uani 1 1 d . . . . .
H20A H 0.180408 0.401406 0.219270 0.101 Uiso 1 1 calc GR . . . .
H20B H 0.233247 0.431944 0.292393 0.101 Uiso 1 1 calc GR . . . .
H20C H 0.190406 0.490368 0.262938 0.101 Uiso 1 1 calc GR . . . .
C21 C -0.07744(14) 0.58530(11) 0.50369(9) 0.0439(4) Uani 1 1 d . . . . .
H21A H -0.126237 0.598789 0.474131 0.066 Uiso 1 1 calc GR . . . .
H21B H -0.076148 0.618585 0.546229 0.066 Uiso 1 1 calc GR . . . .
H21C H -0.096776 0.531556 0.496347 0.066 Uiso 1 1 calc GR . . . .
C22 C -0.10292(12) 0.38952(9) 0.28392(8) 0.0337(3) Uani 1 1 d . . . . .
H22A H -0.093142 0.380001 0.242649 0.040 Uiso 1 1 calc R . . . .
H22B H -0.170395 0.403925 0.283536 0.040 Uiso 1 1 calc R . . . .
C23 C -0.09740(12) 0.31622(9) 0.29545(7) 0.0306(3) Uani 1 1 d . . . . .
C24 C -0.00456(12) 0.29655(10) 0.31603(8) 0.0349(4) Uani 1 1 d . . . . .
H24 H 0.054802 0.327610 0.320192 0.042 Uiso 1 1 calc R . . . .
C25 C 0.00376(13) 0.23319(10) 0.33057(8) 0.0362(4) Uani 1 1 d . . . . .
C26 C -0.08175(13) 0.18665(9) 0.32530(8) 0.0369(4) Uani 1 1 d . . . . .
C27 C -0.17515(13) 0.20509(10) 0.30323(8) 0.0381(4) Uani 1 1 d . . . . .
H27 H -0.234518 0.173719 0.298669 0.046 Uiso 1 1 calc R . . . .
C28 C -0.18328(12) 0.26866(9) 0.28771(7) 0.0342(3) Uani 1 1 d . . . . .
C29 C 0.18226(14) 0.25972(13) 0.35674(12) 0.0582(6) Uani 1 1 d . . . . .
H29A H 0.179356 0.259905 0.315914 0.087 Uiso 1 1 calc GR . . . .
H29B H 0.241827 0.238865 0.370840 0.087 Uiso 1 1 calc GR . . . .
H29C H 0.186056 0.312349 0.386627 0.087 Uiso 1 1 calc GR . . . .
C30 C -0.36309(16) 0.24495(14) 0.26164(14) 0.0748(7) Uani 1 1 d . . . . .
H30A H -0.369176 0.191855 0.231926 0.112 Uiso 1 1 calc GR . . . .
H30B H -0.421500 0.267100 0.247840 0.112 Uiso 1 1 calc GR . . . .
H30C H -0.359962 0.245623 0.302746 0.112 Uiso 1 1 calc GR . . . .
C31 C -0.07310(15) 0.12022(10) 0.34496(8) 0.0418(4) Uani 1 1 d . . . . .
H31A H -0.024552 0.089926 0.326547 0.050 Uiso 1 1 calc R . . . .
H31B H -0.139176 0.086427 0.327515 0.050 Uiso 1 1 calc R . . . .
C32 C -0.04005(13) 0.14271(9) 0.41456(8) 0.0360(4) Uani 1 1 d . . . . .
C33 C -0.03435(13) 0.21679(9) 0.45804(8) 0.0370(4) Uani 1 1 d . . . . .
H33 H -0.055209 0.255463 0.444081 0.044 Uiso 1 1 calc R . . . .
C34 C 0.00102(13) 0.23535(9) 0.52113(8) 0.0370(4) Uani 1 1 d . . . . .
H34 H 0.004029 0.286532 0.549605 0.044 Uiso 1 1 calc R . . . .
C35 C 0.03240(12) 0.18058(9) 0.54391(8) 0.0346(3) Uani 1 1 d . . . . .
C36 C 0.02314(13) 0.10550(10) 0.50015(8) 0.0384(4) Uani 1 1 d . . . . .
H36 H 0.041622 0.066363 0.514096 0.046 Uiso 1 1 calc R . . . .
C37 C -0.01217(13) 0.08706(10) 0.43729(8) 0.0387(4) Uani 1 1 d . . . . .
H37 H -0.017694 0.035464 0.408812 0.046 Uiso 1 1 calc R . . . .
C38 C 0.07745(12) 0.20015(9) 0.61088(8) 0.0351(4) Uani 1 1 d . . . . .
C39 C 0.14970(12) 0.15879(10) 0.62946(8) 0.0368(4) Uani 1 1 d . . . . .
H39 H 0.169120 0.118676 0.598657 0.044 Uiso 1 1 calc R . . . .
C40 C 0.19370(12) 0.17506(10) 0.69195(8) 0.0372(4) Uani 1 1 d . . . . .
C41 C 0.16755(12) 0.23613(10) 0.73667(8) 0.0381(4) Uani 1 1 d . . . . .
H41 H 0.197910 0.248083 0.779434 0.046 Uiso 1 1 calc R . . . .
C42 C 0.09800(12) 0.28014(9) 0.72029(8) 0.0358(4) Uani 1 1 d . . . . .
C43 C 0.05245(12) 0.26053(9) 0.65717(8) 0.0352(4) Uani 1 1 d . . . . .
H43 H 0.003257 0.288905 0.645363 0.042 Uiso 1 1 calc R . . . .
C44 C 0.26678(12) 0.12793(10) 0.71054(8) 0.0369(4) Uani 1 1 d . . . . .
C45 C 0.34060(16) 0.15862(12) 0.76738(10) 0.0557(5) Uani 1 1 d . . . . .
H45 H 0.346433 0.211037 0.794235 0.067 Uiso 1 1 calc R . . . .
C46 C 0.40545(15) 0.11353(12) 0.78508(10) 0.0534(5) Uani 1 1 d . . . . .
H46 H 0.454969 0.135709 0.824226 0.064 Uiso 1 1 calc R . . . .
C47 C 0.40056(12) 0.03730(10) 0.74769(8) 0.0349(4) Uani 1 1 d . . . . .
C48 C 0.33102(15) 0.00807(11) 0.69037(9) 0.0476(4) Uani 1 1 d . . . . .
H48 H 0.327985 -0.043581 0.662771 0.057 Uiso 1 1 calc R . . . .
C49 C 0.26511(15) 0.05247(11) 0.67197(9) 0.0481(4) Uani 1 1 d . . . . .
H49 H 0.217769 0.030581 0.631992 0.058 Uiso 1 1 calc R . . . .
C50 C 0.47217(13) -0.01122(11) 0.76863(8) 0.0398(4) Uani 1 1 d . . . . .
H50A H 0.512539 0.019050 0.812169 0.048 Uiso 1 1 calc R . . . .
H50B H 0.432696 -0.056862 0.767539 0.048 Uiso 1 1 calc R . . . .
C51 C 0.54198(12) -0.03734(9) 0.72847(8) 0.0334(3) Uani 1 1 d . . . . .
C52 C 0.52940(12) -0.11332(9) 0.68652(8) 0.0343(4) Uani 1 1 d . . . . .
H52 H 0.478507 -0.149991 0.684951 0.041 Uiso 1 1 calc R . . . .
C53 C 0.58970(12) -0.13660(9) 0.64693(7) 0.0314(3) Uani 1 1 d . . . . .
C54 C 0.66306(12) -0.08354(9) 0.64722(7) 0.0315(3) Uani 1 1 d . . . . .
C55 C 0.67623(12) -0.00765(9) 0.68998(8) 0.0342(3) Uani 1 1 d . . . . .
H55 H 0.726702 0.029175 0.691338 0.041 Uiso 1 1 calc R . . . .
C56 C 0.61763(12) 0.01534(9) 0.73047(8) 0.0338(3) Uani 1 1 d . . . . .
C57 C 0.51151(18) -0.26838(11) 0.60636(11) 0.0579(5) Uani 1 1 d . . . . .
H57A H 0.513855 -0.318922 0.575425 0.087 Uiso 1 1 calc GR . . . .
H57B H 0.443569 -0.255994 0.596828 0.087 Uiso 1 1 calc GR . . . .
H57C H 0.529290 -0.269174 0.647833 0.087 Uiso 1 1 calc GR . . . .
C58 C 0.69724(17) 0.14581(11) 0.77147(11) 0.0594(6) Uani 1 1 d . . . . .
H58A H 0.678274 0.146686 0.730026 0.089 Uiso 1 1 calc GR . . . .
H58B H 0.765155 0.133154 0.780228 0.089 Uiso 1 1 calc GR . . . .
H58C H 0.695740 0.196399 0.802652 0.089 Uiso 1 1 calc GR . . . .
C59 C 0.72590(13) -0.10600(9) 0.60190(8) 0.0362(4) Uani 1 1 d . . . . .
H59A H 0.694339 -0.156596 0.567958 0.043 Uiso 1 1 calc R . . . .
H59B H 0.793471 -0.111208 0.623676 0.043 Uiso 1 1 calc R . . . .
C60 C 0.73655(12) -0.04753(9) 0.57419(8) 0.0322(3) Uani 1 1 d . . . . .
C61 C 0.66349(13) -0.05209(9) 0.52173(8) 0.0368(4) Uani 1 1 d . . . . .
H61 H 0.609923 -0.094272 0.501628 0.044 Uiso 1 1 calc R . . . .
C62 C 0.66752(12) 0.00409(10) 0.49817(8) 0.0363(4) Uani 1 1 d . . . . .
C63 C 0.74760(12) 0.06453(9) 0.52543(8) 0.0337(3) Uani 1 1 d . . . . .
C64 C 0.82210(12) 0.06818(9) 0.57722(8) 0.0336(3) Uani 1 1 d . . . . .
H64 H 0.877967 0.108538 0.595748 0.040 Uiso 1 1 calc R . . . .
C65 C 0.81575(12) 0.01366(9) 0.60210(7) 0.0319(3) Uani 1 1 d . . . . .
C66 C 0.52171(18) -0.06040(13) 0.41215(11) 0.0689(7) Uani 1 1 d . . . . .
H66A H 0.476863 -0.052063 0.377907 0.103 Uiso 1 1 calc GR . . . .
H66B H 0.482437 -0.071183 0.437512 0.103 Uiso 1 1 calc GR . . . .
H66C H 0.555570 -0.104105 0.395217 0.103 Uiso 1 1 calc GR . . . .
C67 C 0.95269(15) 0.08605(12) 0.69188(9) 0.0519(5) Uani 1 1 d . . . . .
H67A H 0.997806 0.094036 0.668529 0.078 Uiso 1 1 calc GR . . . .
H67B H 0.992201 0.082886 0.730096 0.078 Uiso 1 1 calc GR . . . .
H67C H 0.915327 0.129142 0.702521 0.078 Uiso 1 1 calc GR . . . .
C68 C 0.75065(13) 0.12792(10) 0.50234(8) 0.0377(4) Uani 1 1 d . . . . .
H68A H 0.715018 0.107072 0.457387 0.045 Uiso 1 1 calc R . . . .
H68B H 0.821345 0.147313 0.507845 0.045 Uiso 1 1 calc R . . . .
C69 C 0.70222(12) 0.19368(9) 0.53707(8) 0.0336(3) Uani 1 1 d . . . . .
C70 C 0.60471(13) 0.20209(10) 0.51198(8) 0.0363(4) Uani 1 1 d . . . . .
H70 H 0.566343 0.165032 0.472463 0.044 Uiso 1 1 calc R . . . .
C71 C 0.56244(12) 0.26370(10) 0.54369(8) 0.0370(4) Uani 1 1 d . . . . .
H71 H 0.495724 0.268108 0.525288 0.044 Uiso 1 1 calc R . . . .
C72 C 0.61556(12) 0.31928(9) 0.60192(8) 0.0333(3) Uani 1 1 d . . . . .
C73 C 0.71253(12) 0.30889(10) 0.62808(8) 0.0360(4) Uani 1 1 d . . . . .
H73 H 0.750153 0.344634 0.668333 0.043 Uiso 1 1 calc R . . . .
C74 C 0.75410(13) 0.24738(10) 0.59611(8) 0.0368(4) Uani 1 1 d . . . . .
H74 H 0.819853 0.241668 0.614991 0.044 Uiso 1 1 calc R . . . .
C75 C 0.61536(13) 0.53837(11) 0.79744(8) 0.0432(4) Uani 1 1 d . . . . .
C76 C 0.63878(16) 0.61802(12) 0.82460(9) 0.0537(5) Uani 1 1 d . . . . .
H76 H 0.623206 0.646215 0.799367 0.064 Uiso 1 1 calc R . . . .
C77 C 0.68446(17) 0.65715(14) 0.88785(10) 0.0610(6) Uani 1 1 d . . . . .
H77 H 0.700214 0.711611 0.905109 0.073 Uiso 1 1 calc R . . . .
C78 C 0.70733(15) 0.61847(14) 0.92598(9) 0.0561(5) Uani 1 1 d . . . . .
C79 C 0.68308(17) 0.53919(14) 0.89953(10) 0.0610(6) Uani 1 1 d . . . . .
H79 H 0.697744 0.511534 0.925251 0.073 Uiso 1 1 calc R . . . .
C80 C 0.63791(16) 0.49926(13) 0.83639(9) 0.0543(5) Uani 1 1 d . . . . .
H80 H 0.622142 0.444809 0.819446 0.065 Uiso 1 1 calc R . . . .
C81 C 0.75495(17) 0.66168(16) 0.99553(10) 0.0693(7) Uani 1 1 d . . . . .
H81A H 0.802126 0.631665 1.011045 0.083 Uiso 1 1 calc R . . . .
H81B H 0.793389 0.711700 1.003926 0.083 Uiso 1 1 calc R . . . .
C82 C 0.67401(16) 0.67486(14) 1.02921(9) 0.0576(6) Uani 1 1 d . . . . .
C83 C 0.62406(16) 0.73731(13) 1.03480(9) 0.0542(5) Uani 1 1 d D . . . .
H83 H 0.644636 0.774438 1.020727 0.065 Uiso 0.186(4) 1 calc R . P A 2
C84 C 0.54435(16) 0.74603(13) 1.06074(9) 0.0546(5) Uani 1 1 d D . . . .
H84 H 0.510932 0.789129 1.064494 0.066 Uiso 0.814(4) 1 calc R . P A 1
C85 C 0.51310(17) 0.69174(14) 1.08133(9) 0.0598(6) Uani 1 1 d . . . . .
C86 C 0.5637(2) 0.62925(14) 1.07546(10) 0.0648(6) Uani 1 1 d D . . . .
H86 H 0.543135 0.591508 1.088941 0.078 Uiso 0.190(5) 1 calc R . P B 2
C87 C 0.64329(19) 0.62192(15) 1.05020(10) 0.0660(6) Uani 1 1 d D . . . .
H87 H 0.677769 0.579457 1.047188 0.079 Uiso 0.810(5) 1 calc R . P B 1
C88 C 0.5968(3) 0.8446(2) 1.0076(2) 0.0925(12) Uani 0.814(4) 1 d D U P A 1
H88A H 0.529475 0.818738 0.980509 0.139 Uiso 0.814(4) 1 calc GR . P A 1
H88B H 0.626584 0.875787 0.989849 0.139 Uiso 0.814(4) 1 calc GR . P A 1
H88C H 0.592259 0.877721 1.048907 0.139 Uiso 0.814(4) 1 calc GR . P A 1
C89 C 0.5759(3) 0.5053(3) 1.0809(2) 0.0747(11) Uani 0.810(5) 1 d D U P B 1
H89A H 0.566721 0.479814 1.036077 0.112 Uiso 0.810(5) 1 calc GR . P B 1
H89B H 0.543355 0.470747 1.094895 0.112 Uiso 0.810(5) 1 calc GR . P B 1
H89C H 0.647787 0.518545 1.102876 0.112 Uiso 0.810(5) 1 calc GR . P B 1
C90 C 0.42377(18) 0.69904(17) 1.10660(10) 0.0739(7) Uani 1 1 d . . . . .
H90A H 0.422812 0.754194 1.129920 0.089 Uiso 1 1 calc R . . . .
H90B H 0.431495 0.674018 1.136304 0.089 Uiso 1 1 calc R . . . .
C91 C 0.32346(17) 0.66364(13) 1.05692(9) 0.0589(5) Uani 1 1 d . . . . .
C92 C 0.24225(16) 0.63737(12) 1.07147(9) 0.0533(5) Uani 1 1 d . . . . .
C93 C 0.15160(16) 0.60283(11) 1.02586(10) 0.0560(5) Uani 1 1 d . . . . .
H93 H 0.097430 0.583153 1.036286 0.067 Uiso 1 1 calc R . . . .
C94 C 0.13863(16) 0.59651(11) 0.96518(10) 0.0549(5) Uani 1 1 d . . . . .
C95 C 0.21922(17) 0.62655(13) 0.95134(10) 0.0595(6) Uani 1 1 d . . . . .
C96 C 0.31109(18) 0.65804(14) 0.99661(10) 0.0645(6) Uani 1 1 d . . . . .
H96 H 0.366314 0.676008 0.986068 0.077 Uiso 1 1 calc R . . . .
C97 C 0.1773(2) 0.62510(17) 1.15113(13) 0.0757(7) Uani 1 1 d . . . . .
H97A H 0.157282 0.569226 1.129914 0.114 Uiso 1 1 calc GR . . . .
H97B H 0.120547 0.650219 1.139769 0.114 Uiso 1 1 calc GR . . . .
H97C H 0.197317 0.639990 1.196219 0.114 Uiso 1 1 calc GR . . . .
C98 C 0.2824(2) 0.65474(17) 0.87723(11) 0.0790(8) Uani 1 1 d . . . . .
H98A H 0.260854 0.649218 0.833938 0.119 Uiso 1 1 calc GR . . . .
H98B H 0.340045 0.628172 0.883102 0.119 Uiso 1 1 calc GR . . . .
H98C H 0.301703 0.709351 0.904881 0.119 Uiso 1 1 calc GR . . . .
C99 C 0.04082(16) 0.55697(12) 0.91479(11) 0.0603(6) Uani 1 1 d . . . . .
H99A H 0.015478 0.592923 0.896049 0.072 Uiso 1 1 calc R . . . .
H99B H -0.009528 0.544726 0.933994 0.072 Uiso 1 1 calc R . . . .
C100 C 0.05091(14) 0.48351(11) 0.86366(9) 0.0474(4) Uani 1 1 d . . . . .
C101 C 0.08600(18) 0.42287(13) 0.87703(10) 0.0630(6) Uani 1 1 d . . . . .
H101 H 0.101708 0.426949 0.918684 0.076 Uiso 1 1 calc R . . . .
C102 C 0.09849(17) 0.35697(13) 0.83113(10) 0.0581(6) Uani 1 1 d . . . . .
H102 H 0.122702 0.316815 0.842002 0.070 Uiso 1 1 calc R . . . .
C103 C 0.07643(12) 0.34783(10) 0.76915(8) 0.0383(4) Uani 1 1 d . . . . .
C104 C 0.03959(18) 0.40834(12) 0.75672(10) 0.0598(6) Uani 1 1 d . . . . .
H104 H 0.022368 0.404551 0.715125 0.072 Uiso 1 1 calc R . . . .
C105 C 0.02723(18) 0.47405(12) 0.80322(10) 0.0614(6) Uani 1 1 d . . . . .
H105 H 0.001339 0.513820 0.792456 0.074 Uiso 1 1 calc R . . . .
C106 C 0.30521(14) 0.30027(11) 0.60431(10) 0.0485(5) Uani 1 1 d . . . . .
C107 C 0.27613(16) 0.36342(12) 0.64484(10) 0.0550(5) Uani 1 1 d . . . . .
H107 H 0.225188 0.387379 0.628414 0.066 Uiso 1 1 calc R . . . .
C108 C 0.31907(18) 0.39237(13) 0.70826(11) 0.0588(6) Uani 1 1 d . . . . .
C109 C 0.39300(19) 0.35570(13) 0.73172(11) 0.0614(6) Uani 1 1 d . . . . .
H109 H 0.422017 0.374104 0.775386 0.074 Uiso 1 1 calc R . . . .
C110 C 0.42485(17) 0.29299(12) 0.69252(10) 0.0546(5) Uani 1 1 d . . . . .
C111 C 0.37938(15) 0.26580(11) 0.62920(10) 0.0496(5) Uani 1 1 d . . . . .
H111 H 0.399531 0.222265 0.601982 0.060 Uiso 1 1 calc R . . . .
C112 C 0.26035(17) 0.27085(14) 0.53533(10) 0.0632(6) Uani 1 1 d . . . . .
H11A H 0.199082 0.292594 0.526320 0.095 Uiso 1 1 calc GR . . . .
H11B H 0.243902 0.214691 0.517835 0.095 Uiso 1 1 calc GR . . . .
H11C H 0.308729 0.286013 0.516729 0.095 Uiso 1 1 calc GR . . . .
C113 C 0.2906(2) 0.46332(16) 0.75109(13) 0.0848(8) Uani 1 1 d . . . . .
H11D H 0.346969 0.505742 0.768367 0.127 Uiso 1 1 calc GR . . . .
H11E H 0.274247 0.453455 0.784992 0.127 Uiso 1 1 calc GR . . . .
H11F H 0.231983 0.477027 0.727840 0.127 Uiso 1 1 calc GR . . . .
C114 C 0.5107(2) 0.25686(15) 0.71703(12) 0.0731(7) Uani 1 1 d . . . . .
H11G H 0.554035 0.294666 0.756850 0.110 Uiso 1 1 calc GR . . . .
H11H H 0.550016 0.240137 0.687073 0.110 Uiso 1 1 calc GR . . . .
H11I H 0.483658 0.212433 0.722985 0.110 Uiso 1 1 calc GR . . . .
O9A O 0.4911(6) 0.8152(5) 1.0581(4) 0.066(3) Uani 0.186(4) 1 d D U P A 2
C88A C 0.5307(13) 0.8629(10) 1.0336(10) 0.096(5) Uani 0.186(4) 1 d D U P A 2
H88D H 0.520525 0.834157 0.988977 0.143 Uiso 0.186(4) 1 calc GR . P A 2
H88E H 0.602670 0.879885 1.054597 0.143 Uiso 0.186(4) 1 calc GR . P A 2
H88F H 0.496329 0.907735 1.040302 0.143 Uiso 0.186(4) 1 calc GR . P A 2
O10A O 0.6577(9) 0.5509(6) 1.0465(4) 0.105(5) Uani 0.190(5) 1 d D U P B 2
C89A C 0.623(2) 0.514(2) 1.0893(17) 0.149(12) Uani 0.190(5) 1 d D U P B 2
H89D H 0.656298 0.468955 1.087391 0.223 Uiso 0.190(5) 1 calc GR . P B 2
H89E H 0.549950 0.497144 1.074249 0.223 Uiso 0.190(5) 1 calc GR . P B 2
H89F H 0.641186 0.551601 1.132352 0.223 Uiso 0.190(5) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C16 1.385(2) . ?
O1 C20 1.416(2) . ?
O2 C19 1.376(2) . ?
O2 C21 1.427(2) . ?
O3 C25 1.374(2) . ?
O3 C29 1.422(2) . ?
O4 C28 1.381(2) . ?
O4 C30 1.428(2) . ?
O5 C53 1.3883(19) . ?
O5 C57 1.421(2) . ?
O6 C56 1.377(2) . ?
O6 C58 1.424(2) . ?
O7 C62 1.377(2) . ?
O7 C66 1.411(2) . ?
O8 C65 1.3766(19) . ?
O8 C67 1.421(2) . ?
O9 C83 1.391(3) . ?
O9 C88 1.407(4) . ?
O10 C86 1.378(3) . ?
O10 C89 1.439(6) . ?
O11 C95 1.379(3) . ?
O11 C98 1.423(3) . ?
O12 C92 1.383(3) . ?
O12 C97 1.416(3) . ?
C1 C2 1.395(2) . ?
C1 C6 1.394(2) . ?
C1 C7 1.491(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(2) . ?
C3 C4 1.395(2) . ?
C3 C75 1.485(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C5 C6 1.397(2) . ?
C5 C72 1.490(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(2) . ?
C7 C12 1.399(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(2) . ?
C10 C11 1.385(2) . ?
C10 C13 1.518(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(2) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.510(2) . ?
C14 C15 1.395(2) . ?
C14 C19 1.398(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 C17 1.395(2) . ?
C17 C18 1.387(2) . ?
C17 C22 1.509(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(2) . ?
C23 C24 1.391(2) . ?
C23 C28 1.388(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(2) . ?
C25 C26 1.393(2) . ?
C26 C27 1.396(3) . ?
C26 C31 1.510(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.514(2) . ?
C32 C33 1.390(2) . ?
C32 C37 1.398(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(2) . ?
C35 C36 1.399(2) . ?
C35 C38 1.479(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(2) . ?
C38 C43 1.400(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(2) . ?
C40 C41 1.394(2) . ?
C40 C44 1.490(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(2) . ?
C42 C43 1.397(2) . ?
C42 C103 1.488(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(3) . ?
C44 C49 1.383(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(3) . ?
C47 C48 1.372(3) . ?
C47 C50 1.519(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(3) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.509(2) . ?
C51 C52 1.391(2) . ?
C51 C56 1.392(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(2) . ?
C53 C54 1.392(2) . ?
C54 C55 1.395(2) . ?
C54 C59 1.516(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.516(2) . ?
C60 C61 1.391(2) . ?
C60 C65 1.391(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.392(2) . ?
C62 C63 1.391(2) . ?
C63 C64 1.396(2) . ?
C63 C68 1.510(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.390(2) . ?
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 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.516(2) . ?
C69 C70 1.390(2) . ?
C69 C74 1.390(2) . ?
C70 H70 0.9500 . ?
C70 C71 1.387(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.394(2) . ?
C72 C73 1.403(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.382(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.389(3) . ?
C75 C80 1.397(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.387(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.374(3) . ?
C78 C79 1.384(3) . ?
C78 C81 1.520(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.385(3) . ?
C80 H80 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.520(3) . ?
C82 C83 1.388(3) . ?
C82 C87 1.378(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.388(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.395(3) . ?
C84 O9A 1.559(8) . ?
C85 C86 1.393(4) . ?
C85 C90 1.502(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.377(4) . ?
C87 H87 0.9500 . ?
C87 O10A 1.350(10) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.524(3) . ?
C91 C92 1.382(3) . ?
C91 C96 1.389(3) . ?
C92 C93 1.390(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.393(3) . ?
C94 C95 1.396(3) . ?
C94 C99 1.517(3) . ?
C95 C96 1.392(3) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.520(3) . ?
C100 C101 1.393(3) . ?
C100 C105 1.357(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.380(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.396(3) . ?
C103 C104 1.389(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.385(3) . ?
C105 H105 0.9500 . ?
C106 C107 1.388(3) . ?
C106 C111 1.388(3) . ?
C106 C112 1.498(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.379(3) . ?
C108 C109 1.400(3) . ?
C108 C113 1.502(3) . ?
C109 H109 0.9500 . ?
C109 C110 1.389(3) . ?
C110 C111 1.384(3) . ?
C110 C114 1.518(3) . ?
C111 H111 0.9500 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
O9A C88A 1.409(14) . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?
O10A C89A 1.60(4) . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 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
C16 O1 C20 117.55(15) . . ?
C19 O2 C21 117.64(14) . . ?
C25 O3 C29 116.83(13) . . ?
C28 O4 C30 117.21(15) . . ?
C53 O5 C57 117.57(14) . . ?
C56 O6 C58 116.86(14) . . ?
C62 O7 C66 118.17(15) . . ?
C65 O8 C67 117.35(13) . . ?
C83 O9 C88 117.4(2) . . ?
C86 O10 C89 118.7(3) . . ?
C95 O11 C98 116.93(18) . . ?
C92 O12 C97 117.65(18) . . ?
C2 C1 C7 120.91(15) . . ?
C6 C1 C2 118.28(16) . . ?
C6 C1 C7 120.76(15) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.34(16) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 118.70(16) . . ?
C2 C3 C75 121.53(16) . . ?
C4 C3 C75 119.72(16) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.66(16) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.03(15) . . ?
C4 C5 C72 121.07(15) . . ?
C6 C5 C72 120.86(15) . . ?
C1 C6 C5 121.97(16) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C1 120.90(15) . . ?
C8 C7 C12 116.60(15) . . ?
C12 C7 C1 122.47(15) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.88(16) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.45(17) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C13 120.45(16) . . ?
C11 C10 C9 117.15(15) . . ?
C11 C10 C13 122.40(15) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.64(16) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.19(16) . . ?
C11 C12 H12 119.4 . . ?
C10 C13 H13A 109.2 . . ?
C10 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C10 112.01(13) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C15 C14 C13 120.65(15) . . ?
C15 C14 C19 117.94(15) . . ?
C19 C14 C13 121.30(15) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.37(15) . . ?
C16 C15 H15 119.3 . . ?
O1 C16 C15 123.69(15) . . ?
O1 C16 C17 115.79(14) . . ?
C15 C16 C17 120.49(15) . . ?
C16 C17 C22 121.54(15) . . ?
C18 C17 C16 118.32(15) . . ?
C18 C17 C22 119.97(14) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.33(15) . . ?
C19 C18 H18 119.3 . . ?
O2 C19 C14 115.65(15) . . ?
O2 C19 C18 123.83(15) . . ?
C18 C19 C14 120.49(15) . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
C17 C22 C23 111.52(13) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C24 C23 C22 120.10(14) . . ?
C28 C23 C22 121.72(14) . . ?
C28 C23 C24 118.15(15) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.88(15) . . ?
C25 C24 H24 119.1 . . ?
O3 C25 C24 123.07(15) . . ?
O3 C25 C26 116.37(15) . . ?
C24 C25 C26 120.54(15) . . ?
C25 C26 C27 117.77(15) . . ?
C25 C26 C31 120.83(16) . . ?
C27 C26 C31 121.36(16) . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.49(15) . . ?
C28 C27 H27 119.3 . . ?
O4 C28 C23 116.05(14) . . ?
O4 C28 C27 123.85(15) . . ?
C23 C28 C27 120.09(15) . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 108.5 . . ?
C26 C31 H31B 108.5 . . ?
C26 C31 C32 114.97(14) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C33 C32 C31 123.57(15) . . ?
C33 C32 C37 117.26(16) . . ?
C37 C32 C31 119.16(15) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.40(15) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.44(16) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 117.01(16) . . ?
C34 C35 C38 122.49(15) . . ?
C36 C35 C38 120.46(15) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.47(15) . . ?
C37 C36 H36 119.3 . . ?
C32 C37 H37 119.3 . . ?
C36 C37 C32 121.33(16) . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C35 119.69(15) . . ?
C43 C38 C35 122.19(15) . . ?
C43 C38 C39 118.10(16) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.59(16) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 118.56(15) . . ?
C39 C40 C44 120.63(16) . . ?
C41 C40 C44 120.81(16) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.76(16) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C43 118.25(16) . . ?
C41 C42 C103 120.33(16) . . ?
C43 C42 C103 121.38(15) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.68(15) . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C40 121.12(16) . . ?
C49 C44 C40 121.68(16) . . ?
C49 C44 C45 117.20(16) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.55(18) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 122.02(18) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C50 120.92(16) . . ?
C48 C47 C46 117.40(16) . . ?
C48 C47 C50 121.65(16) . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.25(17) . . ?
C49 C48 H48 119.4 . . ?
C44 C49 C48 121.43(18) . . ?
C44 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C47 C50 H50A 109.1 . . ?
C47 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 C47 112.57(14) . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C52 C51 C50 121.14(15) . . ?
C56 C51 C50 120.32(15) . . ?
C56 C51 C52 118.46(15) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.31(15) . . ?
C53 C52 H52 119.3 . . ?
O5 C53 C54 116.18(14) . . ?
C52 C53 O5 123.41(14) . . ?
C52 C53 C54 120.41(15) . . ?
C53 C54 C55 117.98(15) . . ?
C53 C54 C59 121.80(14) . . ?
C55 C54 C59 120.21(14) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.66(15) . . ?
C56 C55 H55 119.2 . . ?
O6 C56 C51 116.19(15) . . ?
O6 C56 C55 123.68(15) . . ?
C55 C56 C51 120.12(15) . . ?
O5 C57 H57A 109.5 . . ?
O5 C57 H57B 109.5 . . ?
O5 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O6 C58 H58A 109.5 . . ?
O6 C58 H58B 109.5 . . ?
O6 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.2 . . ?
C54 C59 H59B 109.2 . . ?
C54 C59 C60 112.25(13) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
C61 C60 C59 120.03(15) . . ?
C61 C60 C65 118.60(15) . . ?
C65 C60 C59 121.28(15) . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.15(16) . . ?
C62 C61 H61 119.4 . . ?
O7 C62 C61 124.07(16) . . ?
O7 C62 C63 115.69(15) . . ?
C63 C62 C61 120.20(15) . . ?
C62 C63 C64 118.63(15) . . ?
C62 C63 C68 120.84(15) . . ?
C64 C63 C68 120.41(15) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 120.98(15) . . ?
C65 C64 H64 119.5 . . ?
O8 C65 C60 116.13(14) . . ?
O8 C65 C64 123.51(15) . . ?
C64 C65 C60 120.36(15) . . ?
O7 C66 H66A 109.5 . . ?
O7 C66 H66B 109.5 . . ?
O7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O8 C67 H67A 109.5 . . ?
O8 C67 H67B 109.5 . . ?
O8 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.3 . . ?
C63 C68 H68B 109.3 . . ?
C63 C68 C69 111.41(14) . . ?
H68A C68 H68B 108.0 . . ?
C69 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C70 C69 C68 121.84(16) . . ?
C74 C69 C68 120.63(15) . . ?
C74 C69 C70 117.52(15) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 121.10(16) . . ?
C71 C70 H70 119.5 . . ?
C70 C71 H71 119.2 . . ?
C70 C71 C72 121.54(15) . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C5 122.11(15) . . ?
C71 C72 C73 117.11(15) . . ?
C73 C72 C5 120.71(15) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 120.92(16) . . ?
C74 C73 H73 119.5 . . ?
C69 C74 H74 119.1 . . ?
C73 C74 C69 121.72(15) . . ?
C73 C74 H74 119.1 . . ?
C76 C75 C3 121.16(18) . . ?
C76 C75 C80 117.51(18) . . ?
C80 C75 C3 121.22(18) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 C75 121.3(2) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 H77 119.5 . . ?
C78 C77 C76 121.1(2) . . ?
C78 C77 H77 119.4 . . ?
C77 C78 C79 118.11(19) . . ?
C77 C78 C81 120.9(2) . . ?
C79 C78 C81 120.9(2) . . ?
C78 C79 H79 119.3 . . ?
C78 C79 C80 121.5(2) . . ?
C80 C79 H79 119.3 . . ?
C75 C80 H80 119.7 . . ?
C79 C80 C75 120.5(2) . . ?
C79 C80 H80 119.7 . . ?
C78 C81 H81A 109.7 . . ?
C78 C81 H81B 109.7 . . ?
H81A C81 H81B 108.2 . . ?
C82 C81 C78 109.99(18) . . ?
C82 C81 H81A 109.7 . . ?
C82 C81 H81B 109.7 . . ?
C83 C82 C81 120.4(2) . . ?
C87 C82 C81 120.7(2) . . ?
C87 C82 C83 118.8(2) . . ?
C82 C83 O9 116.8(2) . . ?
C82 C83 H83 119.7 . . ?
C82 C83 C84 120.6(2) . . ?
C84 C83 O9 122.6(2) . . ?
C84 C83 H83 119.7 . . ?
C83 C84 H84 119.9 . . ?
C83 C84 C85 120.3(2) . . ?
C83 C84 O9A 113.8(4) . . ?
C85 C84 H84 119.9 . . ?
C85 C84 O9A 125.7(4) . . ?
C84 C85 C86 118.7(2) . . ?
C84 C85 C90 120.3(2) . . ?
C86 C85 C90 120.9(2) . . ?
O10 C86 C85 119.0(2) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 O10 120.7(2) . . ?
C87 C86 C85 120.3(2) . . ?
C87 C86 H86 119.8 . . ?
C82 C87 H87 119.3 . . ?
C86 C87 C82 121.4(2) . . ?
C86 C87 H87 119.3 . . ?
O10A C87 C82 138.9(6) . . ?
O10A C87 C86 98.9(6) . . ?
O9 C88 H88A 109.5 . . ?
O9 C88 H88B 109.5 . . ?
O9 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O10 C89 H89A 109.5 . . ?
O10 C89 H89B 109.5 . . ?
O10 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C90 H90A 108.8 . . ?
C85 C90 H90B 108.8 . . ?
C85 C90 C91 113.99(18) . . ?
H90A C90 H90B 107.6 . . ?
C91 C90 H90A 108.8 . . ?
C91 C90 H90B 108.8 . . ?
C92 C91 C90 120.3(2) . . ?
C92 C91 C96 118.6(2) . . ?
C96 C91 C90 121.1(2) . . ?
O12 C92 C93 124.3(2) . . ?
C91 C92 O12 115.24(18) . . ?
C91 C92 C93 120.5(2) . . ?
C92 C93 H93 119.4 . . ?
C92 C93 C94 121.3(2) . . ?
C94 C93 H93 119.4 . . ?
C93 C94 C95 118.10(19) . . ?
C93 C94 C99 121.5(2) . . ?
C95 C94 C99 120.4(2) . . ?
O11 C95 C94 116.31(19) . . ?
O11 C95 C96 123.5(2) . . ?
C96 C95 C94 120.2(2) . . ?
C91 C96 C95 121.2(2) . . ?
C91 C96 H96 119.4 . . ?
C95 C96 H96 119.4 . . ?
O12 C97 H97A 109.5 . . ?
O12 C97 H97B 109.5 . . ?
O12 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O11 C98 H98A 109.5 . . ?
O11 C98 H98B 109.5 . . ?
O11 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C94 C99 H99A 108.9 . . ?
C94 C99 H99B 108.9 . . ?
C94 C99 C100 113.46(17) . . ?
H99A C99 H99B 107.7 . . ?
C100 C99 H99A 108.9 . . ?
C100 C99 H99B 108.9 . . ?
C101 C100 C99 121.2(2) . . ?
C105 C100 C99 121.91(19) . . ?
C105 C100 C101 116.92(18) . . ?
C100 C101 H101 119.2 . . ?
C102 C101 C100 121.5(2) . . ?
C102 C101 H101 119.2 . . ?
C101 C102 H102 119.2 . . ?
C101 C102 C103 121.67(19) . . ?
C103 C102 H102 119.2 . . ?
C102 C103 C42 122.09(16) . . ?
C104 C103 C42 121.97(17) . . ?
C104 C103 C102 115.79(17) . . ?
C103 C104 H104 119.1 . . ?
C105 C104 C103 121.9(2) . . ?
C105 C104 H104 119.1 . . ?
C100 C105 C104 122.17(19) . . ?
C100 C105 H105 118.9 . . ?
C104 C105 H105 118.9 . . ?
C107 C106 C112 121.4(2) . . ?
C111 C106 C107 118.2(2) . . ?
C111 C106 C112 120.35(18) . . ?
C106 C107 H107 119.1 . . ?
C108 C107 C106 121.9(2) . . ?
C108 C107 H107 119.1 . . ?
C107 C108 C109 118.3(2) . . ?
C107 C108 C113 121.1(2) . . ?
C109 C108 C113 120.6(2) . . ?
C108 C109 H109 119.3 . . ?
C110 C109 C108 121.4(2) . . ?
C110 C109 H109 119.3 . . ?
C109 C110 C114 121.8(2) . . ?
C111 C110 C109 118.2(2) . . ?
C111 C110 C114 119.9(2) . . ?
C106 C111 H111 119.0 . . ?
C110 C111 C106 121.9(2) . . ?
C110 C111 H111 119.0 . . ?
C106 C112 H11A 109.5 . . ?
C106 C112 H11B 109.5 . . ?
C106 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C108 C113 H11D 109.5 . . ?
C108 C113 H11E 109.5 . . ?
C108 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C110 C114 H11G 109.5 . . ?
C110 C114 H11H 109.5 . . ?
C110 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C88A O9A C84 118.2(9) . . ?
O9A C88A H88D 109.5 . . ?
O9A C88A H88E 109.5 . . ?
O9A C88A H88F 109.5 . . ?
H88D C88A H88E 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C87 O10A C89A 123.2(13) . . ?
O10A C89A H89D 109.5 . . ?
O10A C89A H89E 109.5 . . ?
O10A C89A H89F 109.5 . . ?
H89D C89A H89E 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C16 C17 C18 177.92(13) . . . . ?
O1 C16 C17 C22 2.6(2) . . . . ?
O3 C25 C26 C27 -179.70(15) . . . . ?
O3 C25 C26 C31 2.4(2) . . . . ?
O5 C53 C54 C55 -178.28(14) . . . . ?
O5 C53 C54 C59 3.1(2) . . . . ?
O7 C62 C63 C64 176.75(14) . . . . ?
O7 C62 C63 C68 0.9(2) . . . . ?
O9 C83 C84 C85 179.22(19) . . . . ?
O10 C86 C87 C82 177.6(2) . . . . ?
O11 C95 C96 C91 177.7(2) . . . . ?
O12 C92 C93 C94 177.55(19) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C2 C3 C75 177.63(16) . . . . ?
C1 C7 C8 C9 -174.56(17) . . . . ?
C1 C7 C12 C11 175.24(16) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
C2 C1 C7 C8 151.19(17) . . . . ?
C2 C1 C7 C12 -26.5(2) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C2 C3 C75 C76 -38.0(3) . . . . ?
C2 C3 C75 C80 145.88(19) . . . . ?
C3 C4 C5 C6 -1.9(2) . . . . ?
C3 C4 C5 C72 175.62(15) . . . . ?
C3 C75 C76 C77 -175.14(19) . . . . ?
C3 C75 C80 C79 175.47(18) . . . . ?
C4 C3 C75 C76 139.52(19) . . . . ?
C4 C3 C75 C80 -36.6(3) . . . . ?
C4 C5 C6 C1 0.9(2) . . . . ?
C4 C5 C72 C71 155.61(16) . . . . ?
C4 C5 C72 C73 -27.5(2) . . . . ?
C5 C72 C73 C74 -174.88(15) . . . . ?
C6 C1 C2 C3 -1.1(2) . . . . ?
C6 C1 C7 C8 -26.1(2) . . . . ?
C6 C1 C7 C12 156.16(16) . . . . ?
C6 C5 C72 C71 -26.9(2) . . . . ?
C6 C5 C72 C73 149.98(16) . . . . ?
C7 C1 C2 C3 -178.48(15) . . . . ?
C7 C1 C6 C5 178.00(15) . . . . ?
C7 C8 C9 C10 -1.4(3) . . . . ?
C8 C7 C12 C11 -2.5(3) . . . . ?
C8 C9 C10 C11 -1.3(3) . . . . ?
C8 C9 C10 C13 178.10(16) . . . . ?
C9 C10 C11 C12 2.0(3) . . . . ?
C9 C10 C13 C14 69.8(2) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
C10 C13 C14 C15 -85.67(19) . . . . ?
C10 C13 C14 C19 90.35(18) . . . . ?
C11 C10 C13 C14 -110.90(18) . . . . ?
C12 C7 C8 C9 3.3(3) . . . . ?
C13 C10 C11 C12 -177.38(16) . . . . ?
C13 C14 C15 C16 173.91(14) . . . . ?
C13 C14 C19 O2 1.8(2) . . . . ?
C13 C14 C19 C18 -176.04(14) . . . . ?
C14 C15 C16 O1 -175.64(14) . . . . ?
C14 C15 C16 C17 2.3(2) . . . . ?
C15 C14 C19 O2 177.96(14) . . . . ?
C15 C14 C19 C18 0.1(2) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C15 C16 C17 C22 -175.56(14) . . . . ?
C16 C17 C18 C19 -2.0(2) . . . . ?
C16 C17 C22 C23 91.38(18) . . . . ?
C17 C18 C19 O2 -175.67(14) . . . . ?
C17 C18 C19 C14 2.0(2) . . . . ?
C17 C22 C23 C24 -40.1(2) . . . . ?
C17 C22 C23 C28 137.99(16) . . . . ?
C18 C17 C22 C23 -83.91(18) . . . . ?
C19 C14 C15 C16 -2.2(2) . . . . ?
C20 O1 C16 C15 -3.9(2) . . . . ?
C20 O1 C16 C17 178.05(17) . . . . ?
C21 O2 C19 C14 176.38(14) . . . . ?
C21 O2 C19 C18 -5.8(2) . . . . ?
C22 C17 C18 C19 173.48(14) . . . . ?
C22 C23 C24 C25 176.05(15) . . . . ?
C22 C23 C28 O4 4.0(2) . . . . ?
C22 C23 C28 C27 -175.13(15) . . . . ?
C23 C24 C25 O3 -178.69(16) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C23 C28 O4 -177.83(14) . . . . ?
C24 C23 C28 C27 3.0(2) . . . . ?
C24 C25 C26 C27 1.8(2) . . . . ?
C24 C25 C26 C31 -176.10(16) . . . . ?
C25 C26 C27 C28 -0.9(2) . . . . ?
C25 C26 C31 C32 73.4(2) . . . . ?
C26 C27 C28 O4 179.37(16) . . . . ?
C26 C27 C28 C23 -1.5(2) . . . . ?
C26 C31 C32 C33 10.7(3) . . . . ?
C26 C31 C32 C37 -168.41(16) . . . . ?
C27 C26 C31 C32 -104.5(2) . . . . ?
C28 C23 C24 C25 -2.1(2) . . . . ?
C29 O3 C25 C24 -2.6(3) . . . . ?
C29 O3 C25 C26 179.01(17) . . . . ?
C30 O4 C28 C23 -174.90(18) . . . . ?
C30 O4 C28 C27 4.2(3) . . . . ?
C31 C26 C27 C28 177.01(15) . . . . ?
C31 C32 C33 C34 -176.75(16) . . . . ?
C31 C32 C37 C36 176.75(16) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C32 C37 C36 -2.4(3) . . . . ?
C33 C34 C35 C36 -2.2(2) . . . . ?
C33 C34 C35 C38 175.40(16) . . . . ?
C34 C35 C36 C37 2.2(3) . . . . ?
C34 C35 C38 C39 -148.39(16) . . . . ?
C34 C35 C38 C43 29.8(2) . . . . ?
C35 C36 C37 C32 0.2(3) . . . . ?
C35 C38 C39 C40 -179.73(15) . . . . ?
C35 C38 C43 C42 -177.80(15) . . . . ?
C36 C35 C38 C39 29.1(2) . . . . ?
C36 C35 C38 C43 -152.65(16) . . . . ?
C37 C32 C33 C34 2.4(3) . . . . ?
C38 C35 C36 C37 -175.50(16) . . . . ?
C38 C39 C40 C41 -2.6(2) . . . . ?
C38 C39 C40 C44 177.10(15) . . . . ?
C39 C38 C43 C42 0.5(2) . . . . ?
C39 C40 C41 C42 0.9(3) . . . . ?
C39 C40 C44 C45 153.10(19) . . . . ?
C39 C40 C44 C49 -26.1(3) . . . . ?
C40 C41 C42 C43 1.5(2) . . . . ?
C40 C41 C42 C103 -176.28(16) . . . . ?
C40 C44 C45 C46 177.53(19) . . . . ?
C40 C44 C49 C48 -177.73(18) . . . . ?
C41 C40 C44 C45 -27.2(3) . . . . ?
C41 C40 C44 C49 153.64(18) . . . . ?
C41 C42 C43 C38 -2.1(2) . . . . ?
C41 C42 C103 C102 -19.9(3) . . . . ?
C41 C42 C103 C104 155.57(19) . . . . ?
C42 C103 C104 C105 -174.7(2) . . . . ?
C43 C38 C39 C40 2.0(2) . . . . ?
C43 C42 C103 C102 162.46(18) . . . . ?
C43 C42 C103 C104 -22.1(3) . . . . ?
C44 C40 C41 C42 -178.86(16) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C45 C44 C49 C48 3.1(3) . . . . ?
C45 C46 C47 C48 2.7(3) . . . . ?
C45 C46 C47 C50 -179.34(19) . . . . ?
C46 C47 C48 C49 -3.0(3) . . . . ?
C46 C47 C50 C51 -115.0(2) . . . . ?
C47 C48 C49 C44 0.0(3) . . . . ?
C47 C50 C51 C52 -106.87(18) . . . . ?
C47 C50 C51 C56 69.9(2) . . . . ?
C48 C47 C50 C51 62.9(2) . . . . ?
C49 C44 C45 C46 -3.3(3) . . . . ?
C50 C47 C48 C49 179.15(18) . . . . ?
C50 C51 C52 C53 176.16(15) . . . . ?
C50 C51 C56 O6 4.4(2) . . . . ?
C50 C51 C56 C55 -174.75(15) . . . . ?
C51 C52 C53 O5 179.15(14) . . . . ?
C51 C52 C53 C54 -1.7(2) . . . . ?
C52 C51 C56 O6 -178.73(14) . . . . ?
C52 C51 C56 C55 2.1(2) . . . . ?
C52 C53 C54 C55 2.5(2) . . . . ?
C52 C53 C54 C59 -176.17(15) . . . . ?
C53 C54 C55 C56 -1.1(2) . . . . ?
C53 C54 C59 C60 135.99(16) . . . . ?
C54 C55 C56 O6 179.63(15) . . . . ?
C54 C55 C56 C51 -1.2(2) . . . . ?
C54 C59 C60 C61 -86.00(19) . . . . ?
C54 C59 C60 C65 90.56(19) . . . . ?
C55 C54 C59 C60 -42.6(2) . . . . ?
C56 C51 C52 C53 -0.6(2) . . . . ?
C57 O5 C53 C52 -5.0(2) . . . . ?
C57 O5 C53 C54 175.77(16) . . . . ?
C58 O6 C56 C51 -172.93(17) . . . . ?
C58 O6 C56 C55 6.2(2) . . . . ?
C59 C54 C55 C56 177.63(15) . . . . ?
C59 C60 C61 C62 175.09(15) . . . . ?
C59 C60 C65 O8 1.5(2) . . . . ?
C59 C60 C65 C64 -177.63(14) . . . . ?
C60 C61 C62 O7 -175.08(16) . . . . ?
C60 C61 C62 C63 2.7(3) . . . . ?
C61 C60 C65 O8 178.10(14) . . . . ?
C61 C60 C65 C64 -1.0(2) . . . . ?
C61 C62 C63 C64 -1.2(2) . . . . ?
C61 C62 C63 C68 -177.11(15) . . . . ?
C62 C63 C64 C65 -1.4(2) . . . . ?
C62 C63 C68 C69 90.84(19) . . . . ?
C63 C64 C65 O8 -176.55(14) . . . . ?
C63 C64 C65 C60 2.5(2) . . . . ?
C63 C68 C69 C70 -100.10(18) . . . . ?
C63 C68 C69 C74 78.86(19) . . . . ?
C64 C63 C68 C69 -84.99(19) . . . . ?
C65 C60 C61 C62 -1.6(2) . . . . ?
C66 O7 C62 C61 -14.4(3) . . . . ?
C66 O7 C62 C63 167.73(19) . . . . ?
C67 O8 C65 C60 -166.63(16) . . . . ?
C67 O8 C65 C64 12.5(2) . . . . ?
C68 C63 C64 C65 174.56(15) . . . . ?
C68 C69 C70 C71 -178.32(15) . . . . ?
C68 C69 C74 C73 178.39(15) . . . . ?
C69 C70 C71 C72 -0.3(3) . . . . ?
C70 C69 C74 C73 -2.6(2) . . . . ?
C70 C71 C72 C5 174.91(15) . . . . ?
C70 C71 C72 C73 -2.1(2) . . . . ?
C71 C72 C73 C74 2.2(2) . . . . ?
C72 C5 C6 C1 -176.68(15) . . . . ?
C72 C73 C74 C69 0.2(3) . . . . ?
C74 C69 C70 C71 2.7(2) . . . . ?
C75 C3 C4 C5 -176.13(16) . . . . ?
C75 C76 C77 C78 -0.6(3) . . . . ?
C76 C75 C80 C79 -0.8(3) . . . . ?
C76 C77 C78 C79 -0.3(3) . . . . ?
C76 C77 C78 C81 -178.4(2) . . . . ?
C77 C78 C79 C80 0.6(3) . . . . ?
C77 C78 C81 C82 94.1(3) . . . . ?
C78 C79 C80 C75 -0.1(3) . . . . ?
C78 C81 C82 C83 -84.5(3) . . . . ?
C78 C81 C82 C87 90.2(3) . . . . ?
C79 C78 C81 C82 -84.0(3) . . . . ?
C80 C75 C76 C77 1.1(3) . . . . ?
C81 C78 C79 C80 178.7(2) . . . . ?
C81 C82 C83 O9 -5.1(3) . . . . ?
C81 C82 C83 C84 174.45(18) . . . . ?
C81 C82 C87 C86 -173.74(19) . . . . ?
C81 C82 C87 O10A -7.1(8) . . . . ?
C82 C83 C84 C85 -0.3(3) . . . . ?
C82 C83 C84 O9A -174.9(4) . . . . ?
C82 C87 O10A C89A 168.0(14) . . . . ?
C83 C82 C87 C86 1.0(3) . . . . ?
C83 C82 C87 O10A 167.7(7) . . . . ?
C83 C84 C85 C86 0.2(3) . . . . ?
C83 C84 C85 C90 -177.07(18) . . . . ?
C83 C84 O9A C88A -3.2(12) . . . . ?
C84 C85 C86 O10 -178.22(18) . . . . ?
C84 C85 C86 C87 0.5(3) . . . . ?
C84 C85 C90 C91 85.7(3) . . . . ?
C85 C84 O9A C88A -177.5(11) . . . . ?
C85 C86 C87 C82 -1.1(3) . . . . ?
C85 C86 C87 O10A -172.3(5) . . . . ?
C85 C90 C91 C92 153.4(2) . . . . ?
C85 C90 C91 C96 -27.5(4) . . . . ?
C86 C85 C90 C91 -91.6(3) . . . . ?
C86 C87 O10A C89A -23.5(16) . . . . ?
C87 C82 C83 O9 -179.87(19) . . . . ?
C87 C82 C83 C84 -0.3(3) . . . . ?
C88 O9 C83 C82 168.6(3) . . . . ?
C88 O9 C83 C84 -10.9(4) . . . . ?
C89 O10 C86 C85 172.5(3) . . . . ?
C89 O10 C86 C87 -6.2(4) . . . . ?
C90 C85 C86 O10 -1.0(3) . . . . ?
C90 C85 C86 C87 177.73(19) . . . . ?
C90 C91 C92 O12 1.9(3) . . . . ?
C90 C91 C92 C93 -177.9(2) . . . . ?
C90 C91 C96 C95 -179.2(2) . . . . ?
C91 C92 C93 C94 -2.7(3) . . . . ?
C92 C91 C96 C95 -0.2(4) . . . . ?
C92 C93 C94 C95 -0.6(3) . . . . ?
C92 C93 C94 C99 178.32(19) . . . . ?
C93 C94 C95 O11 -177.38(19) . . . . ?
C93 C94 C95 C96 3.4(3) . . . . ?
C93 C94 C99 C100 -114.0(2) . . . . ?
C94 C95 C96 C91 -3.1(4) . . . . ?
C94 C99 C100 C101 58.1(3) . . . . ?
C94 C99 C100 C105 -121.3(2) . . . . ?
C95 C94 C99 C100 64.8(3) . . . . ?
C96 C91 C92 O12 -177.2(2) . . . . ?
C96 C91 C92 C93 3.0(3) . . . . ?
C97 O12 C92 C91 177.4(2) . . . . ?
C97 O12 C92 C93 -2.8(3) . . . . ?
C98 O11 C95 C94 177.9(2) . . . . ?
C98 O11 C95 C96 -2.8(3) . . . . ?
C99 C94 C95 O11 3.7(3) . . . . ?
C99 C94 C95 C96 -175.5(2) . . . . ?
C99 C100 C101 C102 -177.8(2) . . . . ?
C99 C100 C105 C104 177.7(2) . . . . ?
C100 C101 C102 C103 -0.1(4) . . . . ?
C101 C100 C105 C104 -1.7(4) . . . . ?
C101 C102 C103 C42 174.5(2) . . . . ?
C101 C102 C103 C104 -1.2(3) . . . . ?
C102 C103 C104 C105 1.0(3) . . . . ?
C103 C42 C43 C38 175.59(15) . . . . ?
C103 C104 C105 C100 0.4(4) . . . . ?
C105 C100 C101 C102 1.6(3) . . . . ?
C106 C107 C108 C109 -0.9(3) . . . . ?
C106 C107 C108 C113 176.7(2) . . . . ?
C107 C106 C111 C110 -0.5(3) . . . . ?
C107 C108 C109 C110 1.7(3) . . . . ?
C108 C109 C110 C111 -1.9(3) . . . . ?
C108 C109 C110 C114 175.0(2) . . . . ?
C109 C110 C111 C106 1.3(3) . . . . ?
C111 C106 C107 C108 0.3(3) . . . . ?
C112 C106 C107 C108 -178.0(2) . . . . ?
C112 C106 C111 C110 177.8(2) . . . . ?
C113 C108 C109 C110 -175.9(2) . . . . ?
C114 C110 C111 C106 -175.6(2) . . . . ?
O9A C84 C85 C86 174.2(4) . . . . ?
O9A C84 C85 C90 -3.1(5) . . . . ?

_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 -0.743 0.000 0.000 1498.2 296.7 ?
2 0.284 0.801 0.600 17.9 0.0 ?
3 0.716 0.199 0.400 17.9 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
