#------------------------------------------------------------------------------
#$Date: 2022-01-07 00:51:20 +0200 (Fri, 07 Jan 2022) $
#$Revision: 271887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129507.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129507
loop_
_publ_author_name
'Yao, Yong'
'Wang, Yang'
'Wang, Di'
'Wang, Jian'
'Wang, Chenwei'
'Wang, Jin'
'Ding, Yue'
_publ_section_title
;
 Pillar[5]arene derived covalent organic materials with pre-encoded
 molecular recognition for targeted and synergistic cancer photo- and
 chemotherapy
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC07072J
_journal_year                    2022
_chemical_formula_moiety         'C65 H70 O10'
_chemical_formula_sum            'C65 H70 O10'
_chemical_formula_weight         1011.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-09 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.942(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7642(10)
_cell_length_b                   20.8125(13)
_cell_length_c                   18.6567(12)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.24
_cell_volume                     6485.2(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60856
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.469
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         12713
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1028P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6510
_reflns_number_total             12713
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc07072j2.cif
_cod_data_source_block           gh20200703_a_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129507
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.71448(12) 0.50761(10) 0.54470(11) 0.0526(5) Uani 1 1 d . . . . .
H1A H 0.6831 0.5326 0.5760 0.063 Uiso 1 1 calc R U . . .
H1B H 0.7448 0.5374 0.5176 0.063 Uiso 1 1 calc R U . . .
C2 C 0.65874(12) 0.46922(9) 0.49319(11) 0.0481(5) Uani 1 1 d . . . . .
C3 C 0.67573(12) 0.45973(10) 0.42281(11) 0.0546(6) Uani 1 1 d . . . . .
H3 H 0.7220 0.4777 0.4071 0.066 Uiso 1 1 calc R U . . .
C4 C 0.62533(13) 0.42391(11) 0.37470(11) 0.0554(6) Uani 1 1 d . . . . .
C5 C 0.55455(12) 0.39898(10) 0.39648(11) 0.0537(5) Uani 1 1 d . . . . .
C6 C 0.53736(12) 0.40937(10) 0.46701(12) 0.0565(6) Uani 1 1 d . . . . .
H6 H 0.4899 0.3933 0.4822 0.068 Uiso 1 1 calc R U . . .
C7 C 0.58875(12) 0.44286(10) 0.51520(11) 0.0518(5) Uani 1 1 d . . . . .
C8 C 0.50487(14) 0.42879(13) 0.61203(13) 0.0753(7) Uani 1 1 d . . . . .
H8A H 0.5028 0.3824 0.6067 0.090 Uiso 1 1 calc R U . . .
H8B H 0.4582 0.4470 0.5851 0.090 Uiso 1 1 calc R U . . .
C9 C 0.50582(17) 0.44684(15) 0.69003(13) 0.0984(10) Uani 1 1 d . . . . .
H9A H 0.5502 0.4262 0.7167 0.148 Uiso 1 1 calc R U . . .
H9B H 0.4567 0.4333 0.7083 0.148 Uiso 1 1 calc R U . . .
H9C H 0.5112 0.4926 0.6949 0.148 Uiso 1 1 calc R U . . .
C10 C 0.71096(19) 0.4285(2) 0.27975(15) 0.1220(11) Uani 1 1 d . U . . .
H10A H 0.7549 0.4112 0.3112 0.146 Uiso 1 1 calc R U . . .
H10B H 0.7161 0.4749 0.2795 0.146 Uiso 1 1 calc R U . . .
C11 C 0.7154(2) 0.4032(2) 0.20530(17) 0.1527(15) Uani 1 1 d . U . . .
H11A H 0.7302 0.3587 0.2075 0.229 Uiso 1 1 calc R U . . .
H11B H 0.7547 0.4270 0.1818 0.229 Uiso 1 1 calc R U . . .
H11C H 0.6641 0.4077 0.1786 0.229 Uiso 1 1 calc R U . . .
C12 C 0.49881(13) 0.35969(11) 0.34588(12) 0.0657(6) Uani 1 1 d . . . . .
H12A H 0.5070 0.3708 0.2966 0.079 Uiso 1 1 calc R U . . .
H12B H 0.4438 0.3696 0.3539 0.079 Uiso 1 1 calc R U . . .
C13 C 0.51374(13) 0.28808(11) 0.35752(12) 0.0580(6) Uani 1 1 d . . . . .
C14 C 0.57094(14) 0.25684(12) 0.32205(12) 0.0645(6) Uani 1 1 d . . . . .
H14 H 0.5986 0.2794 0.2890 0.077 Uiso 1 1 calc R U . . .
C15 C 0.58831(14) 0.19218(12) 0.33456(12) 0.0641(6) Uani 1 1 d . . . . .
C16 C 0.54737(14) 0.15795(11) 0.38375(12) 0.0612(6) Uani 1 1 d . . . . .
C17 C 0.48967(14) 0.18928(12) 0.41825(12) 0.0653(6) Uani 1 1 d . . . . .
H17 H 0.4616 0.1668 0.4511 0.078 Uiso 1 1 calc R U . . .
C18 C 0.47208(14) 0.25391(12) 0.40533(12) 0.0611(6) Uani 1 1 d . . . . .
C19 C 0.37345(19) 0.25684(14) 0.49058(17) 0.1032(10) Uani 1 1 d . . . . .
H19A H 0.4112 0.2418 0.5293 0.124 Uiso 1 1 calc R U . . .
H19B H 0.3442 0.2201 0.4700 0.124 Uiso 1 1 calc R U . . .
C20 C 0.3167(2) 0.30352(19) 0.5192(2) 0.1368(13) Uani 1 1 d . . . . .
H20A H 0.3455 0.3410 0.5368 0.205 Uiso 1 1 calc R U . . .
H20B H 0.2910 0.2840 0.5578 0.205 Uiso 1 1 calc R U . . .
H20C H 0.2769 0.3157 0.4815 0.205 Uiso 1 1 calc R U . . .
C21 C 0.6842(2) 0.18744(17) 0.24701(18) 0.1183(11) Uani 1 1 d . . . . .
H21A H 0.7158 0.2232 0.2672 0.142 Uiso 1 1 calc R U . . .
H21B H 0.6464 0.2037 0.2090 0.142 Uiso 1 1 calc R U . . .
C22 C 0.7381(2) 0.1376(2) 0.2173(2) 0.1442(14) Uani 1 1 d . . . . .
H22A H 0.7812 0.1276 0.2528 0.216 Uiso 1 1 calc R U . . .
H22B H 0.7596 0.1542 0.1750 0.216 Uiso 1 1 calc R U . . .
H22C H 0.7078 0.0994 0.2053 0.216 Uiso 1 1 calc R U . . .
C23 C 0.56753(15) 0.08775(11) 0.39959(12) 0.0709(7) Uani 1 1 d . . . . .
H23A H 0.5200 0.0658 0.4131 0.085 Uiso 1 1 calc R U . . .
H23B H 0.5839 0.0675 0.3564 0.085 Uiso 1 1 calc R U . . .
C24 C 0.63408(15) 0.08069(10) 0.45969(12) 0.0618(6) Uani 1 1 d . . . . .
C25 C 0.71272(16) 0.07332(11) 0.44444(12) 0.0683(7) Uani 1 1 d . . . . .
H25 H 0.7247 0.0713 0.3967 0.082 Uiso 1 1 calc R U . . .
C26 C 0.77437(15) 0.06888(11) 0.49910(13) 0.0646(6) Uani 1 1 d . . . . .
C27 C 0.75785(14) 0.07135(9) 0.57043(12) 0.0566(6) Uani 1 1 d . . . . .
C28 C 0.67898(14) 0.07880(10) 0.58529(12) 0.0606(6) Uani 1 1 d . . . . .
H28 H 0.6670 0.0809 0.6330 0.073 Uiso 1 1 calc R U . . .
C29 C 0.61740(14) 0.08317(10) 0.53099(12) 0.0606(6) Uani 1 1 d . . . . .
C30 C 0.51694(15) 0.09156(14) 0.61326(14) 0.0868(8) Uani 1 1 d . . . . .
H30A H 0.5402 0.1291 0.6378 0.104 Uiso 1 1 calc R U . . .
H30B H 0.5364 0.0535 0.6393 0.104 Uiso 1 1 calc R U . . .
C31 C 0.42677(17) 0.09460(16) 0.61024(16) 0.1084(10) Uani 1 1 d . . . . .
H31A H 0.4084 0.1335 0.5865 0.163 Uiso 1 1 calc R U . . .
H31B H 0.4102 0.0940 0.6582 0.163 Uiso 1 1 calc R U . . .
H31C H 0.4043 0.0582 0.5840 0.163 Uiso 1 1 calc R U . . .
C32 C 0.87483(19) 0.0617(2) 0.41534(17) 0.1249(11) Uani 1 1 d . U . . .
H32A H 0.8602 0.1027 0.3932 0.150 Uiso 1 1 calc R U . . .
H32B H 0.8462 0.0281 0.3878 0.150 Uiso 1 1 calc R U . . .
C33 C 0.9620(2) 0.0515(3) 0.41509(19) 0.1703(17) Uani 1 1 d . U . . .
H33A H 0.9763 0.0114 0.4380 0.255 Uiso 1 1 calc R U . . .
H33B H 0.9900 0.0859 0.4408 0.255 Uiso 1 1 calc R U . . .
H33C H 0.9763 0.0508 0.3664 0.255 Uiso 1 1 calc R U . . .
C34 C 0.82351(14) 0.06738(10) 0.63178(12) 0.0642(6) Uani 1 1 d . . . . .
H34A H 0.8038 0.0439 0.6716 0.077 Uiso 1 1 calc R U . . .
H34B H 0.8688 0.0440 0.6158 0.077 Uiso 1 1 calc R U . . .
C35 C 0.85044(13) 0.13368(10) 0.65705(11) 0.0531(5) Uani 1 1 d . . . . .
C36 C 0.90933(13) 0.16546(10) 0.62316(11) 0.0580(6) Uani 1 1 d . . . . .
H36 H 0.9340 0.1445 0.5870 0.070 Uiso 1 1 calc R U . . .
C37 C 0.93247(12) 0.22771(10) 0.64177(11) 0.0520(5) Uani 1 1 d . . . . .
C38 C 0.89699(12) 0.25959(9) 0.69598(10) 0.0466(5) Uani 1 1 d . . . . .
C39 C 0.83907(12) 0.22728(10) 0.73039(11) 0.0524(5) Uani 1 1 d . . . . .
H39 H 0.8154 0.2477 0.7675 0.063 Uiso 1 1 calc R U . . .
C40 C 0.81535(13) 0.16561(11) 0.71135(11) 0.0537(5) Uani 1 1 d . . . . .
C41 C 0.71737(18) 0.16353(15) 0.79774(16) 0.1002(9) Uani 1 1 d . . . . .
H41A H 0.6933 0.2032 0.7790 0.120 Uiso 1 1 calc R U . . .
H41B H 0.7556 0.1741 0.8381 0.120 Uiso 1 1 calc R U . . .
C42 C 0.65498(19) 0.12088(16) 0.82188(18) 0.1175(11) Uani 1 1 d . . . . .
H42A H 0.6151 0.1133 0.7827 0.176 Uiso 1 1 calc R U . . .
H42B H 0.6305 0.1408 0.8609 0.176 Uiso 1 1 calc R U . . .
H42C H 0.6786 0.0808 0.8377 0.176 Uiso 1 1 calc R U . . .
C43 C 1.02437(19) 0.23243(14) 0.55052(17) 0.1057(10) Uani 1 1 d . . . . .
H43A H 0.9830 0.2197 0.5137 0.127 Uiso 1 1 calc R U . . .
H43B H 1.0540 0.1944 0.5668 0.127 Uiso 1 1 calc R U . . .
C44 C 1.0791(2) 0.27997(16) 0.52081(19) 0.1318(14) Uani 1 1 d . . . . .
H44A H 1.0491 0.3172 0.5043 0.198 Uiso 1 1 calc R U . . .
H44B H 1.1038 0.2610 0.4813 0.198 Uiso 1 1 calc R U . . .
H44C H 1.1197 0.2923 0.5576 0.198 Uiso 1 1 calc R U . . .
C45 C 0.91929(12) 0.32750(9) 0.71769(10) 0.0509(5) Uani 1 1 d . . . . .
H45A H 0.9749 0.3349 0.7096 0.061 Uiso 1 1 calc R U . . .
H45B H 0.9140 0.3327 0.7687 0.061 Uiso 1 1 calc R U . . .
C46 C 0.86789(11) 0.37709(9) 0.67650(10) 0.0457(5) Uani 1 1 d . . . . .
C47 C 0.88584(11) 0.39416(9) 0.60764(10) 0.0489(5) Uani 1 1 d . . . . .
H47 H 0.9296 0.3748 0.5891 0.059 Uiso 1 1 calc R U . . .
C48 C 0.84171(12) 0.43867(9) 0.56499(10) 0.0471(5) Uani 1 1 d . . . . .
C49 C 0.77231(12) 0.46477(9) 0.59037(10) 0.0461(5) Uani 1 1 d . . . . .
C50 C 0.75464(12) 0.44826(9) 0.65911(10) 0.0489(5) Uani 1 1 d . . . . .
H50 H 0.7092 0.4658 0.6766 0.059 Uiso 1 1 calc R U . . .
C51 C 0.80186(11) 0.40645(9) 0.70346(10) 0.0454(5) Uani 1 1 d . . . . .
C52 C 0.78038(12) 0.39821(9) 0.77894(10) 0.0474(5) Uani 1 1 d . U . . .
C53 C 0.70780(13) 0.37164(11) 0.79401(12) 0.0666(6) Uani 1 1 d . U . . .
H53 H 0.6735 0.3550 0.7567 0.080 Uiso 1 1 calc R U . . .
C54 C 0.68600(14) 0.36953(12) 0.86312(13) 0.0739(7) Uani 1 1 d . U . . .
H54 H 0.6372 0.3515 0.8723 0.089 Uiso 1 1 calc R U . . .
C55 C 0.73617(14) 0.39409(11) 0.91943(12) 0.0606(6) Uani 1 1 d . U . . .
C56 C 0.71253(19) 0.39552(14) 0.99376(15) 0.0902(8) Uani 1 1 d . . . . .
H56 H 0.7478 0.4146 1.0287 0.108 Uiso 1 1 calc R U . . .
C57 C 0.80818(14) 0.41961(10) 0.90491(11) 0.0575(5) Uani 1 1 d . U . . .
H57 H 0.8425 0.4359 0.9423 0.069 Uiso 1 1 calc R U . . .
C58 C 0.83058(12) 0.42151(10) 0.83580(11) 0.0542(5) Uani 1 1 d . U . . .
H58 H 0.8801 0.4387 0.8271 0.065 Uiso 1 1 calc R U . . .
C59 C 0.87281(12) 0.45751(10) 0.49590(11) 0.0506(5) Uani 1 1 d . . . . .
C60 C 0.89178(13) 0.41136(11) 0.44652(12) 0.0628(6) Uani 1 1 d . . . . .
H60 H 0.8831 0.3682 0.4561 0.075 Uiso 1 1 calc R U . . .
C61 C 0.92344(14) 0.42865(13) 0.38337(12) 0.0705(7) Uani 1 1 d . . . . .
H61 H 0.9366 0.3970 0.3512 0.085 Uiso 1 1 calc R U . . .
C62 C 0.93575(13) 0.49249(13) 0.36758(12) 0.0651(6) Uani 1 1 d . . . . .
C63 C 0.96812(17) 0.51235(17) 0.29943(15) 0.0935(9) Uani 1 1 d . . . . .
H63 H 0.9711 0.5561 0.2899 0.112 Uiso 1 1 calc R U . . .
C64 C 0.91833(13) 0.53812(12) 0.41634(12) 0.0636(6) Uani 1 1 d . . . . .
H64 H 0.9268 0.5812 0.4063 0.076 Uiso 1 1 calc R U . . .
C65 C 0.88830(12) 0.52138(11) 0.48031(11) 0.0562(6) Uani 1 1 d . . . . .
H65 H 0.8783 0.5532 0.5134 0.067 Uiso 1 1 calc R U . . .
O1 O 0.57553(9) 0.45311(8) 0.58603(8) 0.0673(4) Uani 1 1 d . . . . .
O2 O 0.64070(10) 0.41214(9) 0.30500(8) 0.0825(5) Uani 1 1 d . U . . .
O3 O 0.41423(10) 0.28679(8) 0.43826(10) 0.0828(5) Uani 1 1 d . . . . .
O4 O 0.64381(11) 0.15822(9) 0.29986(9) 0.0883(5) Uani 1 1 d . . . . .
O5 O 0.53806(10) 0.08947(8) 0.54296(9) 0.0817(5) Uani 1 1 d . . . . .
O6 O 0.85375(11) 0.06088(10) 0.48618(9) 0.0897(5) Uani 1 1 d . U . . .
O7 O 0.75688(11) 0.13261(8) 0.74378(9) 0.0780(5) Uani 1 1 d . . . . .
O8 O 0.98968(9) 0.26156(7) 0.60865(9) 0.0719(5) Uani 1 1 d . . . . .
O9 O 0.65243(17) 0.37437(14) 1.01225(12) 0.1509(11) Uani 1 1 d . . . . .
O10 O 0.99015(16) 0.47678(13) 0.25680(12) 0.1415(10) Uani 1 1 d . . . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C49 112.06(16) . . ?
C2 C1 H1A 109.2 . . ?
C49 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C49 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C7 118.23(19) . . ?
C3 C2 C1 120.91(19) . . ?
C7 C2 C1 120.86(18) . . ?
C2 C3 C4 121.7(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
O2 C4 C5 116.5(2) . . ?
O2 C4 C3 123.6(2) . . ?
C5 C4 C3 119.8(2) . . ?
C4 C5 C6 118.17(19) . . ?
C4 C5 C12 121.2(2) . . ?
C6 C5 C12 120.6(2) . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
O1 C7 C6 124.2(2) . . ?
O1 C7 C2 115.66(19) . . ?
C6 C7 C2 120.2(2) . . ?
O1 C8 C9 107.7(2) . . ?
O1 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
O1 C8 H8B 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C11 110.5(3) . . ?
O2 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 C13 110.82(17) . . ?
C5 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C18 118.8(2) . . ?
C14 C13 C12 120.5(2) . . ?
C18 C13 C12 120.7(2) . . ?
C13 C14 C15 121.4(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
O4 C15 C16 116.1(2) . . ?
O4 C15 C14 124.0(2) . . ?
C16 C15 C14 119.9(2) . . ?
C17 C16 C15 118.3(2) . . ?
C17 C16 C23 121.2(2) . . ?
C15 C16 C23 120.4(2) . . ?
C16 C17 C18 121.7(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
O3 C18 C13 116.7(2) . . ?
O3 C18 C17 123.4(2) . . ?
C13 C18 C17 119.9(2) . . ?
O3 C19 C20 109.1(2) . . ?
O3 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
O3 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 C22 107.7(3) . . ?
O4 C21 H21A 110.2 . . ?
C22 C21 H21A 110.2 . . ?
O4 C21 H21B 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C16 111.87(17) . . ?
C24 C23 H23A 109.2 . . ?
C16 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C16 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C29 118.5(2) . . ?
C25 C24 C23 120.8(2) . . ?
C29 C24 C23 120.6(2) . . ?
C24 C25 C26 121.2(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
O6 C26 C27 116.6(2) . . ?
O6 C26 C25 123.1(2) . . ?
C27 C26 C25 120.3(2) . . ?
C28 C27 C26 118.1(2) . . ?
C28 C27 C34 119.9(2) . . ?
C26 C27 C34 122.0(2) . . ?
C27 C28 C29 121.7(2) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
O5 C29 C24 116.0(2) . . ?
O5 C29 C28 123.9(2) . . ?
C24 C29 C28 120.1(2) . . ?
O5 C30 C31 107.6(2) . . ?
O5 C30 H30A 110.2 . . ?
C31 C30 H30A 110.2 . . ?
O5 C30 H30B 110.2 . . ?
C31 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C32 C33 109.4(3) . . ?
O6 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
O6 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C27 111.22(17) . . ?
C35 C34 H34A 109.4 . . ?
C27 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C27 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C40 C35 C36 118.0(2) . . ?
C40 C35 C34 122.1(2) . . ?
C36 C35 C34 119.9(2) . . ?
C35 C36 C37 121.8(2) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
O8 C37 C38 116.19(19) . . ?
O8 C37 C36 123.73(19) . . ?
C38 C37 C36 120.1(2) . . ?
C39 C38 C37 117.94(19) . . ?
C39 C38 C45 119.89(18) . . ?
C37 C38 C45 122.17(19) . . ?
C40 C39 C38 122.02(19) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
O7 C40 C39 123.4(2) . . ?
O7 C40 C35 116.4(2) . . ?
C39 C40 C35 120.2(2) . . ?
O7 C41 C42 109.5(3) . . ?
O7 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O7 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 C44 108.0(2) . . ?
O8 C43 H43A 110.1 . . ?
C44 C43 H43A 110.1 . . ?
O8 C43 H43B 110.1 . . ?
C44 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 C46 112.71(16) . . ?
C38 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
C38 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C47 C46 C51 117.56(18) . . ?
C47 C46 C45 119.01(18) . . ?
C51 C46 C45 123.42(17) . . ?
C46 C47 C48 123.47(18) . . ?
C46 C47 H47 118.3 . . ?
C48 C47 H47 118.3 . . ?
C47 C48 C49 118.69(18) . . ?
C47 C48 C59 117.60(18) . . ?
C49 C48 C59 123.67(18) . . ?
C50 C49 C48 117.81(17) . . ?
C50 C49 C1 119.15(18) . . ?
C48 C49 C1 122.98(17) . . ?
C49 C50 C51 123.18(19) . . ?
C49 C50 H50 118.4 . . ?
C51 C50 H50 118.4 . . ?
C46 C51 C50 119.03(18) . . ?
C46 C51 C52 123.57(17) . . ?
C50 C51 C52 117.34(17) . . ?
C58 C52 C53 118.06(19) . . ?
C58 C52 C51 120.17(18) . . ?
C53 C52 C51 121.60(18) . . ?
C54 C53 C52 120.9(2) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 120.5(2) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C57 C55 C54 118.8(2) . . ?
C57 C55 C56 119.5(2) . . ?
C54 C55 C56 121.7(2) . . ?
O9 C56 C55 125.0(3) . . ?
O9 C56 H56 117.5 . . ?
C55 C56 H56 117.5 . . ?
C55 C57 C58 121.0(2) . . ?
C55 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C57 C58 C52 120.8(2) . . ?
C57 C58 H58 119.6 . . ?
C52 C58 H58 119.6 . . ?
C60 C59 C65 117.76(19) . . ?
C60 C59 C48 120.78(19) . . ?
C65 C59 C48 121.35(19) . . ?
C61 C60 C59 120.9(2) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C60 120.6(2) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C64 C62 C61 118.9(2) . . ?
C64 C62 C63 119.5(2) . . ?
C61 C62 C63 121.6(2) . . ?
O10 C63 C62 124.5(3) . . ?
O10 C63 H63 117.7 . . ?
C62 C63 H63 117.7 . . ?
C62 C64 C65 121.1(2) . . ?
C62 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C59 120.7(2) . . ?
C64 C65 H65 119.6 . . ?
C59 C65 H65 119.6 . . ?
C7 O1 C8 118.95(18) . . ?
C10 O2 C4 121.8(2) . . ?
C18 O3 C19 120.0(2) . . ?
C15 O4 C21 120.2(2) . . ?
C29 O5 C30 119.07(19) . . ?
C26 O6 C32 119.3(2) . . ?
C40 O7 C41 118.84(19) . . ?
C37 O8 C43 118.27(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.510(3) . ?
C1 C49 1.523(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.382(3) . ?
C2 C7 1.389(3) . ?
C3 C4 1.394(3) . ?
C3 H3 0.9300 . ?
C4 O2 1.369(2) . ?
C4 C5 1.388(3) . ?
C5 C6 1.388(3) . ?
C5 C12 1.510(3) . ?
C6 C7 1.379(3) . ?
C6 H6 0.9300 . ?
C7 O1 1.375(2) . ?
C8 O1 1.412(3) . ?
C8 C9 1.502(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O2 1.350(3) . ?
C10 C11 1.493(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.524(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.375(3) . ?
C13 C18 1.377(3) . ?
C14 C15 1.392(3) . ?
C14 H14 0.9300 . ?
C15 O4 1.374(3) . ?
C15 C16 1.389(3) . ?
C16 C17 1.372(3) . ?
C16 C23 1.523(3) . ?
C17 C18 1.394(3) . ?
C17 H17 0.9300 . ?
C18 O3 1.374(3) . ?
C19 O3 1.387(3) . ?
C19 C20 1.491(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O4 1.384(3) . ?
C21 C22 1.512(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.519(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.381(3) . ?
C24 C29 1.384(3) . ?
C25 C26 1.391(3) . ?
C25 H25 0.9300 . ?
C26 O6 1.383(3) . ?
C26 C27 1.383(3) . ?
C27 C28 1.383(3) . ?
C27 C34 1.520(3) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9300 . ?
C29 O5 1.374(3) . ?
C30 O5 1.388(3) . ?
C30 C31 1.509(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O6 1.397(3) . ?
C32 C33 1.477(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.514(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C40 1.384(3) . ?
C35 C36 1.385(3) . ?
C36 C37 1.388(3) . ?
C36 H36 0.9300 . ?
C37 O8 1.378(2) . ?
C37 C38 1.386(3) . ?
C38 C39 1.384(3) . ?
C38 C45 1.508(3) . ?
C39 C40 1.381(3) . ?
C39 H39 0.9300 . ?
C40 O7 1.379(2) . ?
C41 O7 1.408(3) . ?
C41 C42 1.472(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O8 1.411(3) . ?
C43 C44 1.488(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.511(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.391(3) . ?
C46 C51 1.396(3) . ?
C47 C48 1.392(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.403(3) . ?
C48 C59 1.484(3) . ?
C49 C50 1.384(3) . ?
C50 C51 1.398(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.493(3) . ?
C52 C58 1.384(3) . ?
C52 C53 1.387(3) . ?
C53 C54 1.371(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.386(3) . ?
C54 H54 0.9300 . ?
C55 C57 1.367(3) . ?
C55 C56 1.475(3) . ?
C56 O9 1.178(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.374(3) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.387(3) . ?
C59 C65 1.390(3) . ?
C60 C61 1.381(3) . ?
C60 H60 0.9300 . ?
C61 C62 1.380(3) . ?
C61 H61 0.9300 . ?
C62 C64 1.364(3) . ?
C62 C63 1.484(3) . ?
C63 O10 1.169(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.379(3) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
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
C49 C1 C2 C3 -95.9(2) . . . . ?
C49 C1 C2 C7 84.5(2) . . . . ?
C7 C2 C3 C4 -1.0(3) . . . . ?
C1 C2 C3 C4 179.39(18) . . . . ?
C2 C3 C4 O2 -178.54(19) . . . . ?
C2 C3 C4 C5 2.6(3) . . . . ?
O2 C4 C5 C6 179.33(18) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
O2 C4 C5 C12 1.3(3) . . . . ?
C3 C4 C5 C12 -179.67(19) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C12 C5 C6 C7 177.35(19) . . . . ?
C5 C6 C7 O1 -178.32(18) . . . . ?
C5 C6 C7 C2 2.2(3) . . . . ?
C3 C2 C7 O1 179.14(17) . . . . ?
C1 C2 C7 O1 -1.3(3) . . . . ?
C3 C2 C7 C6 -1.3(3) . . . . ?
C1 C2 C7 C6 178.27(18) . . . . ?
C4 C5 C12 C13 96.4(2) . . . . ?
C6 C5 C12 C13 -81.5(3) . . . . ?
C5 C12 C13 C14 -87.0(2) . . . . ?
C5 C12 C13 C18 91.0(2) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
C12 C13 C14 C15 176.78(19) . . . . ?
C13 C14 C15 O4 178.8(2) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
O4 C15 C16 C17 -178.13(18) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
O4 C15 C16 C23 2.9(3) . . . . ?
C14 C15 C16 C23 -178.16(19) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C23 C16 C17 C18 178.51(19) . . . . ?
C14 C13 C18 O3 -178.55(18) . . . . ?
C12 C13 C18 O3 3.5(3) . . . . ?
C14 C13 C18 C17 1.6(3) . . . . ?
C12 C13 C18 C17 -176.43(19) . . . . ?
C16 C17 C18 O3 179.3(2) . . . . ?
C16 C17 C18 C13 -0.8(3) . . . . ?
C17 C16 C23 C24 -90.7(3) . . . . ?
C15 C16 C23 C24 88.2(3) . . . . ?
C16 C23 C24 C25 -95.4(3) . . . . ?
C16 C23 C24 C29 82.9(3) . . . . ?
C29 C24 C25 C26 -0.4(3) . . . . ?
C23 C24 C25 C26 177.9(2) . . . . ?
C24 C25 C26 O6 179.4(2) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
O6 C26 C27 C28 -179.49(19) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
O6 C26 C27 C34 1.6(3) . . . . ?
C25 C26 C27 C34 -179.3(2) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C34 C27 C28 C29 179.45(19) . . . . ?
C25 C24 C29 O5 -178.94(19) . . . . ?
C23 C24 C29 O5 2.7(3) . . . . ?
C25 C24 C29 C28 0.5(3) . . . . ?
C23 C24 C29 C28 -177.9(2) . . . . ?
C27 C28 C29 O5 178.83(19) . . . . ?
C27 C28 C29 C24 -0.6(3) . . . . ?
C28 C27 C34 C35 -84.3(3) . . . . ?
C26 C27 C34 C35 94.5(2) . . . . ?
C27 C34 C35 C40 90.5(2) . . . . ?
C27 C34 C35 C36 -86.3(2) . . . . ?
C40 C35 C36 C37 -0.8(3) . . . . ?
C34 C35 C36 C37 176.17(19) . . . . ?
C35 C36 C37 O8 -178.77(19) . . . . ?
C35 C36 C37 C38 0.6(3) . . . . ?
O8 C37 C38 C39 179.80(16) . . . . ?
C36 C37 C38 C39 0.4(3) . . . . ?
O8 C37 C38 C45 0.1(3) . . . . ?
C36 C37 C38 C45 -179.29(18) . . . . ?
C37 C38 C39 C40 -1.2(3) . . . . ?
C45 C38 C39 C40 178.53(18) . . . . ?
C38 C39 C40 O7 -178.85(18) . . . . ?
C38 C39 C40 C35 1.0(3) . . . . ?
C36 C35 C40 O7 179.86(17) . . . . ?
C34 C35 C40 O7 3.0(3) . . . . ?
C36 C35 C40 C39 0.0(3) . . . . ?
C34 C35 C40 C39 -176.86(18) . . . . ?
C39 C38 C45 C46 -88.8(2) . . . . ?
C37 C38 C45 C46 90.9(2) . . . . ?
C38 C45 C46 C47 -80.9(2) . . . . ?
C38 C45 C46 C51 98.1(2) . . . . ?
C51 C46 C47 C48 0.2(3) . . . . ?
C45 C46 C47 C48 179.20(18) . . . . ?
C46 C47 C48 C49 -4.4(3) . . . . ?
C46 C47 C48 C59 173.49(18) . . . . ?
C47 C48 C49 C50 4.7(3) . . . . ?
C59 C48 C49 C50 -173.12(17) . . . . ?
C47 C48 C49 C1 -172.61(17) . . . . ?
C59 C48 C49 C1 9.6(3) . . . . ?
C2 C1 C49 C50 -97.5(2) . . . . ?
C2 C1 C49 C48 79.7(2) . . . . ?
C48 C49 C50 C51 -0.9(3) . . . . ?
C1 C49 C50 C51 176.46(18) . . . . ?
C47 C46 C51 C50 3.7(3) . . . . ?
C45 C46 C51 C50 -175.36(17) . . . . ?
C47 C46 C51 C52 -173.38(17) . . . . ?
C45 C46 C51 C52 7.6(3) . . . . ?
C49 C50 C51 C46 -3.4(3) . . . . ?
C49 C50 C51 C52 173.86(18) . . . . ?
C46 C51 C52 C58 65.6(3) . . . . ?
C50 C51 C52 C58 -111.4(2) . . . . ?
C46 C51 C52 C53 -119.1(2) . . . . ?
C50 C51 C52 C53 63.8(3) . . . . ?
C58 C52 C53 C54 1.0(3) . . . . ?
C51 C52 C53 C54 -174.3(2) . . . . ?
C52 C53 C54 C55 0.1(4) . . . . ?
C53 C54 C55 C57 -0.9(4) . . . . ?
C53 C54 C55 C56 176.8(2) . . . . ?
C57 C55 C56 O9 -179.2(3) . . . . ?
C54 C55 C56 O9 3.1(4) . . . . ?
C54 C55 C57 C58 0.5(3) . . . . ?
C56 C55 C57 C58 -177.2(2) . . . . ?
C55 C57 C58 C52 0.7(3) . . . . ?
C53 C52 C58 C57 -1.4(3) . . . . ?
C51 C52 C58 C57 173.93(18) . . . . ?
C47 C48 C59 C60 52.9(3) . . . . ?
C49 C48 C59 C60 -129.3(2) . . . . ?
C47 C48 C59 C65 -123.3(2) . . . . ?
C49 C48 C59 C65 54.5(3) . . . . ?
C65 C59 C60 C61 -1.3(3) . . . . ?
C48 C59 C60 C61 -177.6(2) . . . . ?
C59 C60 C61 C62 -1.0(3) . . . . ?
C60 C61 C62 C64 1.9(3) . . . . ?
C60 C61 C62 C63 -178.7(2) . . . . ?
C64 C62 C63 O10 174.3(3) . . . . ?
C61 C62 C63 O10 -5.1(4) . . . . ?
C61 C62 C64 C65 -0.5(3) . . . . ?
C63 C62 C64 C65 -179.9(2) . . . . ?
C62 C64 C65 C59 -1.9(3) . . . . ?
C60 C59 C65 C64 2.7(3) . . . . ?
C48 C59 C65 C64 179.02(19) . . . . ?
C6 C7 O1 C8 -0.7(3) . . . . ?
C2 C7 O1 C8 178.83(17) . . . . ?
C9 C8 O1 C7 -179.89(18) . . . . ?
C11 C10 O2 C4 173.2(3) . . . . ?
C5 C4 O2 C10 -173.5(3) . . . . ?
C3 C4 O2 C10 7.6(4) . . . . ?
C13 C18 O3 C19 -175.7(2) . . . . ?
C17 C18 O3 C19 4.2(3) . . . . ?
C20 C19 O3 C18 177.9(2) . . . . ?
C16 C15 O4 C21 176.4(2) . . . . ?
C14 C15 O4 C21 -2.5(4) . . . . ?
C22 C21 O4 C15 -177.8(2) . . . . ?
C24 C29 O5 C30 179.3(2) . . . . ?
C28 C29 O5 C30 -0.1(3) . . . . ?
C31 C30 O5 C29 -176.7(2) . . . . ?
C27 C26 O6 C32 -176.3(2) . . . . ?
C25 C26 O6 C32 4.7(4) . . . . ?
C33 C32 O6 C26 -179.3(3) . . . . ?
C39 C40 O7 C41 1.8(3) . . . . ?
C35 C40 O7 C41 -178.0(2) . . . . ?
C42 C41 O7 C40 177.1(2) . . . . ?
C38 C37 O8 C43 -176.6(2) . . . . ?
C36 C37 O8 C43 2.8(3) . . . . ?
C44 C43 O8 C37 175.8(2) . . . . ?
