#------------------------------------------------------------------------------
#$Date: 2022-03-17 01:19:10 +0200 (Thu, 17 Mar 2022) $
#$Revision: 273744 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566623.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_1566623
loop_
_publ_author_name
'Onishi, Katsuto'
'Ohtani, Shunsuke'
'Kato, Kenichi'
'Fa, Shixin'
'Sakata, Yoko'
'Akine, Shigehisa'
'Ogasawara, Moe'
'Asakawa, Hitoshi'
'Nagano, Shusaku'
'Takashima, Yoshinori'
'Mizuno, Motohiro'
'Ogoshi, Tomoki'
_publ_section_title
;
 State- and water repellency-controllable molecular glass of
 pillar[5]arenes with fluoroalkyl groups by guest vapors
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00828A
_journal_year                    2022
_chemical_formula_moiety         C91H144O10
_chemical_formula_sum            'C91 H144 O10'
_chemical_formula_weight         1398.05
_chemical_name_common            C85H130O10(C6H14)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-10 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                110.0599(10)
_cell_angle_beta                 90.8994(13)
_cell_angle_gamma                101.3765(11)
_cell_formula_units_Z            2
_cell_length_a                   11.9787(5)
_cell_length_b                   17.3956(7)
_cell_length_c                   22.0177(9)
_cell_measurement_reflns_used    77809
_cell_measurement_temperature    90
_cell_measurement_theta_max      67.027
_cell_measurement_theta_min      2.145
_cell_volume                     4207.6(3)
_computing_cell_refinement       'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service V4.2.9 '
_computing_data_reduction        'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77809
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.027
_diffrn_reflns_theta_max         67.027
_diffrn_reflns_theta_min         2.145
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Sheldrick, 1996 / Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         14818
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0457
_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)+(0.0699P)²+1.3895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14144
_reflns_number_total             14818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00828a3.cif
_cod_data_source_block           ogoshi050
_cod_database_code               1566623
_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   0.775
_shelx_estimated_absorpt_t_max   0.855
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.13394(10) 0.49651(8) 0.45144(6) 0.0275(3) Uani 1 1 d . . . . .
H1 H 0.1565 0.5382 0.4958 0.033 Uiso 1 1 calc R U . . .
H2 H 0.0721 0.4511 0.4542 0.033 Uiso 1 1 calc R U . . .
C2 C 0.52292(10) 0.36473(7) 0.33248(6) 0.0246(2) Uani 1 1 d . . . . .
H3 H 0.5893 0.3833 0.3653 0.030 Uiso 1 1 calc R U . . .
H4 H 0.5042 0.3027 0.3153 0.030 Uiso 1 1 calc R U . . .
C3 C 0.64057(10) 0.48621(7) 0.11938(6) 0.0243(2) Uani 1 1 d . . . . .
H5 H 0.6467 0.4387 0.0798 0.029 Uiso 1 1 calc R U . . .
H6 H 0.7158 0.5259 0.1312 0.029 Uiso 1 1 calc R U . . .
C4 C 0.28555(10) 0.64995(7) 0.06962(6) 0.0246(2) Uani 1 1 d . . . . .
H7 H 0.3189 0.7073 0.0707 0.030 Uiso 1 1 calc R U . . .
H8 H 0.2425 0.6179 0.0267 0.030 Uiso 1 1 calc R U . . .
C5 C -0.01313(10) 0.65562(7) 0.27777(6) 0.0257(2) Uani 1 1 d . . . . .
H9 H -0.0919 0.6263 0.2584 0.031 Uiso 1 1 calc R U . . .
H10 H -0.0150 0.7144 0.3035 0.031 Uiso 1 1 calc R U . . .
C6 C 0.23589(10) 0.46061(7) 0.42433(6) 0.0251(2) Uani 1 1 d . . . . .
C7 C 0.34737(10) 0.50940(7) 0.44032(6) 0.0250(2) Uani 1 1 d . . . . .
C8 C 0.43810(10) 0.47632(7) 0.41131(6) 0.0250(2) Uani 1 1 d . . . . .
H11 H 0.5136 0.5095 0.4235 0.030 Uiso 1 1 calc R U . . .
C9 C 0.42151(10) 0.39618(7) 0.36494(6) 0.0240(2) Uani 1 1 d . . . . .
C10 C 0.31020(10) 0.34744(7) 0.34898(6) 0.0242(2) Uani 1 1 d . . . . .
C11 C 0.21940(10) 0.37957(7) 0.37930(6) 0.0256(2) Uani 1 1 d . . . . .
H12 H 0.1445 0.3453 0.3689 0.031 Uiso 1 1 calc R U . . .
C12 C 0.55547(10) 0.39599(7) 0.27741(6) 0.0237(2) Uani 1 1 d . . . . .
C13 C 0.62459(10) 0.47545(7) 0.28924(6) 0.0240(2) Uani 1 1 d . . . . .
C14 C 0.65030(10) 0.50382(7) 0.23806(6) 0.0241(2) Uani 1 1 d . . . . .
H13 H 0.6958 0.5584 0.2470 0.029 Uiso 1 1 calc R U . . .
C15 C 0.61075(9) 0.45397(7) 0.17420(6) 0.0232(2) Uani 1 1 d . . . . .
C16 C 0.54329(10) 0.37430(7) 0.16226(6) 0.0245(2) Uani 1 1 d . . . . .
C17 C 0.51565(10) 0.34613(7) 0.21324(6) 0.0248(2) Uani 1 1 d . . . . .
H14 H 0.4688 0.2919 0.2042 0.030 Uiso 1 1 calc R U . . .
C18 C 0.55097(10) 0.52998(7) 0.10527(6) 0.0233(2) Uani 1 1 d . . . . .
C19 C 0.56398(10) 0.61654(7) 0.13242(6) 0.0239(2) Uani 1 1 d . . . . .
C20 C 0.48005(10) 0.65500(7) 0.11856(6) 0.0243(2) Uani 1 1 d . . . . .
H15 H 0.4910 0.7143 0.1362 0.029 Uiso 1 1 calc R U . . .
C21 C 0.38049(10) 0.60773(7) 0.07923(6) 0.0233(2) Uani 1 1 d . . . . .
C22 C 0.36666(10) 0.52097(7) 0.05298(5) 0.0231(2) Uani 1 1 d . . . . .
C23 C 0.45204(10) 0.48309(7) 0.06549(6) 0.0233(2) Uani 1 1 d . . . . .
H16 H 0.4425 0.4240 0.0464 0.028 Uiso 1 1 calc R U . . .
C24 C 0.20538(10) 0.65425(7) 0.12266(6) 0.0243(2) Uani 1 1 d . . . . .
C25 C 0.22200(10) 0.72348(7) 0.18029(6) 0.0246(2) Uani 1 1 d . . . . .
C26 C 0.15094(10) 0.72374(7) 0.22966(6) 0.0249(2) Uani 1 1 d . . . . .
H17 H 0.1622 0.7717 0.2683 0.030 Uiso 1 1 calc R U . . .
C27 C 0.06364(10) 0.65494(7) 0.22348(6) 0.0249(2) Uani 1 1 d . . . . .
C28 C 0.04774(10) 0.58539(7) 0.16620(6) 0.0258(2) Uani 1 1 d . . . . .
C29 C 0.11670(10) 0.58602(7) 0.11613(6) 0.0254(2) Uani 1 1 d . . . . .
H18 H 0.1031 0.5391 0.0767 0.031 Uiso 1 1 calc R U . . .
C30 C 0.02395(10) 0.61460(7) 0.32321(6) 0.0252(2) Uani 1 1 d . . . . .
C31 C 0.10505(10) 0.65990(7) 0.37609(6) 0.0257(2) Uani 1 1 d . . . . .
C32 C 0.13712(10) 0.62199(8) 0.41798(6) 0.0268(3) Uani 1 1 d . . . . .
H19 H 0.1917 0.6539 0.4540 0.032 Uiso 1 1 calc R U . . .
C33 C 0.09063(10) 0.53808(8) 0.40812(6) 0.0261(3) Uani 1 1 d . . . . .
C34 C 0.00855(10) 0.49315(8) 0.35555(6) 0.0274(3) Uani 1 1 d . . . . .
C35 C -0.02383(10) 0.53158(8) 0.31408(6) 0.0271(3) Uani 1 1 d . . . . .
H20 H -0.0799 0.5002 0.2787 0.033 Uiso 1 1 calc R U . . .
O1 O 0.36075(7) 0.58975(5) 0.48481(4) 0.02888(19) Uani 1 1 d . . . . .
C36 C 0.47286(10) 0.64218(8) 0.49543(6) 0.0271(3) Uani 1 1 d . . . . .
H21 H 0.4986 0.6456 0.4537 0.033 Uiso 1 1 calc R U . . .
H22 H 0.5275 0.6183 0.5138 0.033 Uiso 1 1 calc R U . . .
C37 C 0.46926(11) 0.72861(8) 0.54202(6) 0.0284(3) Uani 1 1 d . . . . .
H23 H 0.4434 0.7247 0.5836 0.034 Uiso 1 1 calc R U . . .
H24 H 0.4137 0.7519 0.5236 0.034 Uiso 1 1 calc R U . . .
C38 C 0.58697(11) 0.78692(8) 0.55451(6) 0.0303(3) Uani 1 1 d . . . . .
H25 H 0.6434 0.7599 0.5679 0.036 Uiso 1 1 calc R U . . .
H26 H 0.6087 0.7945 0.5134 0.036 Uiso 1 1 calc R U . . .
C39 C 0.59357(12) 0.87256(8) 0.60621(7) 0.0345(3) Uani 1 1 d . . . . .
H27 H 0.5758 0.8654 0.6480 0.041 Uiso 1 1 calc R U . . .
H28 H 0.5349 0.8989 0.5940 0.041 Uiso 1 1 calc R U . . .
C40 C 0.71053(12) 0.93071(8) 0.61534(7) 0.0373(3) Uani 1 1 d . . . . .
H29 H 0.7282 0.9386 0.5743 0.056 Uiso 1 1 calc R U . . .
H30 H 0.7687 0.9059 0.6288 0.056 Uiso 1 1 calc R U . . .
H31 H 0.7099 0.9850 0.6488 0.056 Uiso 1 1 calc R U . . .
O2 O 0.29670(7) 0.26827(5) 0.30229(4) 0.02810(19) Uani 1 1 d . . . . .
C41 C 0.18901(11) 0.21174(8) 0.29538(6) 0.0292(3) Uani 1 1 d . . . . .
H32 H 0.1271 0.2339 0.2815 0.035 Uiso 1 1 calc R U . . .
H33 H 0.1725 0.2049 0.3374 0.035 Uiso 1 1 calc R U . . .
C42 C 0.19575(11) 0.12822(8) 0.24479(6) 0.0320(3) Uani 1 1 d . . . . .
H34 H 0.1335 0.0844 0.2494 0.038 Uiso 1 1 calc R U . . .
H35 H 0.2692 0.1144 0.2536 0.038 Uiso 1 1 calc R U . . .
C43 C 0.18667(11) 0.12548(8) 0.17476(6) 0.0315(3) Uani 1 1 d . . . . .
H36 H 0.2086 0.0740 0.1461 0.038 Uiso 1 1 calc R U . . .
H37 H 0.2416 0.1741 0.1713 0.038 Uiso 1 1 calc R U . . .
C44 C 0.06684(11) 0.12689(9) 0.15080(7) 0.0372(3) Uani 1 1 d . . . . .
H38 H 0.0111 0.0806 0.1571 0.045 Uiso 1 1 calc R U . . .
H39 H 0.0471 0.1803 0.1774 0.045 Uiso 1 1 calc R U . . .
C45 C 0.05618(14) 0.11807(10) 0.07985(7) 0.0461(4) Uani 1 1 d . . . . .
H40 H 0.0727 0.0643 0.0530 0.069 Uiso 1 1 calc R U . . .
H41 H 0.1107 0.1639 0.0733 0.069 Uiso 1 1 calc R U . . .
H42 H -0.0217 0.1203 0.0674 0.069 Uiso 1 1 calc R U . . .
O3 O 0.66677(7) 0.52112(5) 0.35300(4) 0.02762(19) Uani 1 1 d . . . . .
C46 C 0.72823(10) 0.60508(7) 0.36679(6) 0.0264(3) Uani 1 1 d . . . . .
H43 H 0.6750 0.6399 0.3619 0.032 Uiso 1 1 calc R U . . .
H44 H 0.7865 0.6060 0.3355 0.032 Uiso 1 1 calc R U . . .
C47 C 0.78583(11) 0.64083(8) 0.43503(6) 0.0306(3) Uani 1 1 d . . . . .
H45 H 0.8420 0.6079 0.4395 0.037 Uiso 1 1 calc R U . . .
H46 H 0.7282 0.6379 0.4664 0.037 Uiso 1 1 calc R U . . .
C48 C 0.84610(11) 0.73159(8) 0.44919(6) 0.0318(3) Uani 1 1 d . . . . .
H47 H 0.8962 0.7338 0.4142 0.038 Uiso 1 1 calc R U . . .
H48 H 0.7877 0.7643 0.4479 0.038 Uiso 1 1 calc R U . . .
C49 C 0.91789(12) 0.77352(9) 0.51407(7) 0.0402(3) Uani 1 1 d . . . . .
H49 H 0.8689 0.7711 0.5494 0.048 Uiso 1 1 calc R U . . .
H50 H 0.9784 0.7426 0.5153 0.048 Uiso 1 1 calc R U . . .
C50 C 0.97269(14) 0.86438(10) 0.52525(8) 0.0494(4) Uani 1 1 d . . . . .
H51 H 0.9130 0.8951 0.5239 0.074 Uiso 1 1 calc R U . . .
H52 H 1.0236 0.8669 0.4913 0.074 Uiso 1 1 calc R U . . .
H53 H 1.0168 0.8897 0.5678 0.074 Uiso 1 1 calc R U . . .
O4 O 0.50932(8) 0.32757(5) 0.09768(4) 0.02951(19) Uani 1 1 d . . . . .
C51 C 0.43626(11) 0.24709(8) 0.08144(6) 0.0298(3) Uani 1 1 d . . . . .
H54 H 0.3633 0.2518 0.1014 0.036 Uiso 1 1 calc R U . . .
H55 H 0.4731 0.2106 0.0974 0.036 Uiso 1 1 calc R U . . .
C52 C 0.41476(11) 0.21092(8) 0.00843(6) 0.0301(3) Uani 1 1 d . . . . .
H56 H 0.4890 0.2097 -0.0106 0.036 Uiso 1 1 calc R U . . .
H57 H 0.3771 0.2479 -0.0065 0.036 Uiso 1 1 calc R U . . .
C53 C 0.34066(12) 0.12313(9) -0.01613(7) 0.0368(3) Uani 1 1 d . . . . .
H58 H 0.3815 0.0852 -0.0044 0.044 Uiso 1 1 calc R U . . .
H59 H 0.2694 0.1235 0.0060 0.044 Uiso 1 1 calc R U . . .
C54 C 0.30990(12) 0.08886(8) -0.08865(6) 0.0349(3) Uani 1 1 d . . . . .
H60 H 0.3810 0.0847 -0.1107 0.042 Uiso 1 1 calc R U . . .
H61 H 0.2744 0.1290 -0.1007 0.042 Uiso 1 1 calc R U . . .
C55 C 0.22904(13) 0.00383(10) -0.11321(7) 0.0451(4) Uani 1 1 d . . . . .
H62 H 0.1595 0.0066 -0.0904 0.068 Uiso 1 1 calc R U . . .
H63 H 0.2662 -0.0376 -0.1052 0.068 Uiso 1 1 calc R U . . .
H64 H 0.2091 -0.0126 -0.1599 0.068 Uiso 1 1 calc R U . . .
O5 O 0.66237(7) 0.66007(5) 0.17315(4) 0.02841(19) Uani 1 1 d . . . . .
C56 C 0.68775(10) 0.74877(8) 0.19271(6) 0.0283(3) Uani 1 1 d . . . . .
H65 H 0.6281 0.7720 0.2193 0.034 Uiso 1 1 calc R U . . .
H66 H 0.6902 0.7658 0.1541 0.034 Uiso 1 1 calc R U . . .
C57 C 0.80296(11) 0.78139(8) 0.23209(6) 0.0310(3) Uani 1 1 d . . . . .
H67 H 0.8596 0.7518 0.2073 0.037 Uiso 1 1 calc R U . . .
H68 H 0.7971 0.7695 0.2729 0.037 Uiso 1 1 calc R U . . .
C58 C 0.84405(12) 0.87548(8) 0.24810(7) 0.0359(3) Uani 1 1 d . . . . .
H69 H 0.7876 0.9046 0.2736 0.043 Uiso 1 1 calc R U . . .
H70 H 0.8470 0.8870 0.2071 0.043 Uiso 1 1 calc R U . . .
C59 C 0.96203(12) 0.91194(9) 0.28650(8) 0.0432(3) Uani 1 1 d . . . . .
H71 H 1.0172 0.8796 0.2628 0.052 Uiso 1 1 calc R U . . .
H72 H 0.9879 0.9705 0.2886 0.052 Uiso 1 1 calc R U . . .
C60 C 0.96373(14) 0.91070(9) 0.35493(8) 0.0471(4) Uani 1 1 d . . . . .
H73 H 0.9447 0.8526 0.3533 0.071 Uiso 1 1 calc R U . . .
H74 H 0.9075 0.9409 0.3783 0.071 Uiso 1 1 calc R U . . .
H75 H 1.0401 0.9378 0.3774 0.071 Uiso 1 1 calc R U . . .
O6 O 0.26639(7) 0.47665(5) 0.01418(4) 0.02630(18) Uani 1 1 d . . . . .
C61 C 0.24418(10) 0.38743(7) -0.00520(6) 0.0255(2) Uani 1 1 d . . . . .
H76 H 0.2459 0.3710 0.0336 0.031 Uiso 1 1 calc R U . . .
H77 H 0.3037 0.3656 -0.0326 0.031 Uiso 1 1 calc R U . . .
C62 C 0.12773(10) 0.35097(8) -0.04293(6) 0.0277(3) Uani 1 1 d . . . . .
H78 H 0.1290 0.3624 -0.0840 0.033 Uiso 1 1 calc R U . . .
H79 H 0.0700 0.3781 -0.0172 0.033 Uiso 1 1 calc R U . . .
C63 C 0.09464(11) 0.25665(8) -0.05802(6) 0.0293(3) Uani 1 1 d . . . . .
H80 H 0.0937 0.2460 -0.0166 0.035 Uiso 1 1 calc R U . . .
H81 H 0.1540 0.2304 -0.0828 0.035 Uiso 1 1 calc R U . . .
C64 C -0.02156(11) 0.21471(8) -0.09682(7) 0.0321(3) Uani 1 1 d . . . . .
H82 H -0.0811 0.2409 -0.0723 0.039 Uiso 1 1 calc R U . . .
H83 H -0.0207 0.2247 -0.1385 0.039 Uiso 1 1 calc R U . . .
C65 C -0.05264(13) 0.12072(9) -0.11074(8) 0.0428(3) Uani 1 1 d . . . . .
H84 H -0.0537 0.1104 -0.0697 0.064 Uiso 1 1 calc R U . . .
H85 H 0.0041 0.0940 -0.1367 0.064 Uiso 1 1 calc R U . . .
H86 H -0.1284 0.0973 -0.1348 0.064 Uiso 1 1 calc R U . . .
O7 O 0.31090(7) 0.79003(5) 0.18417(4) 0.02804(19) Uani 1 1 d . . . . .
C66 C 0.33150(11) 0.85926(8) 0.24385(6) 0.0306(3) Uani 1 1 d . . . . .
H87 H 0.3463 0.8401 0.2801 0.037 Uiso 1 1 calc R U . . .
H88 H 0.2635 0.8846 0.2519 0.037 Uiso 1 1 calc R U . . .
C67 C 0.43392(12) 0.92347(8) 0.24011(7) 0.0339(3) Uani 1 1 d . . . . .
H89 H 0.4993 0.8958 0.2286 0.041 Uiso 1 1 calc R U . . .
H90 H 0.4548 0.9674 0.2837 0.041 Uiso 1 1 calc R U . . .
C68 C 0.41603(12) 0.96499(9) 0.19169(8) 0.0386(3) Uani 1 1 d . . . . .
H91 H 0.3415 0.9819 0.1966 0.046 Uiso 1 1 calc R U . . .
H92 H 0.4136 0.9242 0.1471 0.046 Uiso 1 1 calc R U . . .
C69 C 0.51106(14) 1.04212(9) 0.20094(9) 0.0472(4) Uani 1 1 d . . . . .
H93 H 0.5093 1.0845 0.2443 0.057 Uiso 1 1 calc R U . . .
H94 H 0.5859 1.0258 0.1997 0.057 Uiso 1 1 calc R U . . .
C70 C 0.50081(17) 1.08115(14) 0.15013(14) 0.0773(7) Uani 1 1 d . . . . .
H95 H 0.4296 1.1015 0.1533 0.116 Uiso 1 1 calc R U . . .
H96 H 0.5001 1.0392 0.1069 0.116 Uiso 1 1 calc R U . . .
H97 H 0.5660 1.1282 0.1572 0.116 Uiso 1 1 calc R U . . .
O8 O -0.03813(7) 0.51834(5) 0.16369(4) 0.0305(2) Uani 1 1 d . . . . .
C71 C -0.05168(10) 0.44275(8) 0.10872(6) 0.0289(3) Uani 1 1 d . . . . .
H98 H 0.0235 0.4282 0.0989 0.035 Uiso 1 1 calc R U . . .
H99 H -0.0857 0.4498 0.0702 0.035 Uiso 1 1 calc R U . . .
C72 C -0.12956(10) 0.37415(8) 0.12501(6) 0.0296(3) Uani 1 1 d . . . . .
H100 H -0.2018 0.3918 0.1383 0.036 Uiso 1 1 calc R U . . .
H101 H -0.0926 0.3660 0.1622 0.036 Uiso 1 1 calc R U . . .
C73 C -0.15658(11) 0.29138(8) 0.06804(6) 0.0315(3) Uani 1 1 d . . . . .
H102 H -0.0851 0.2711 0.0578 0.038 Uiso 1 1 calc R U . . .
H103 H -0.1856 0.3011 0.0295 0.038 Uiso 1 1 calc R U . . .
C74 C -0.24453(12) 0.22358(9) 0.08083(8) 0.0414(3) Uani 1 1 d . . . . .
H104 H -0.2113 0.2081 0.1153 0.050 Uiso 1 1 calc R U . . .
H105 H -0.3123 0.2464 0.0968 0.050 Uiso 1 1 calc R U . . .
C75 C -0.28244(14) 0.14519(9) 0.02058(9) 0.0480(4) Uani 1 1 d . . . . .
H106 H -0.2171 0.1193 0.0068 0.072 Uiso 1 1 calc R U . . .
H107 H -0.3121 0.1605 -0.0144 0.072 Uiso 1 1 calc R U . . .
H108 H -0.3425 0.1054 0.0306 0.072 Uiso 1 1 calc R U . . .
O9 O 0.14831(8) 0.74237(5) 0.38318(4) 0.0300(2) Uani 1 1 d . . . . .
C76 C 0.22982(11) 0.79213(8) 0.43672(6) 0.0287(3) Uani 1 1 d . . . . .
H109 H 0.2951 0.7650 0.4368 0.034 Uiso 1 1 calc R U . . .
H110 H 0.1945 0.7994 0.4781 0.034 Uiso 1 1 calc R U . . .
C77 C 0.26970(12) 0.87601(8) 0.42896(7) 0.0340(3) Uani 1 1 d . . . . .
H111 H 0.2020 0.8985 0.4235 0.041 Uiso 1 1 calc R U . . .
H112 H 0.3097 0.8676 0.3889 0.041 Uiso 1 1 calc R U . . .
C78 C 0.34935(12) 0.94045(8) 0.48593(7) 0.0360(3) Uani 1 1 d . . . . .
H113 H 0.4024 0.9120 0.5006 0.043 Uiso 1 1 calc R U . . .
H114 H 0.3958 0.9829 0.4707 0.043 Uiso 1 1 calc R U . . .
C79 C 0.28940(13) 0.98495(10) 0.54335(7) 0.0446(3) Uani 1 1 d . . . . .
H115 H 0.2457 0.9431 0.5601 0.054 Uiso 1 1 calc R U . . .
H116 H 0.2342 1.0118 0.5286 0.054 Uiso 1 1 calc R U . . .
C80 C 0.37202(17) 1.05165(12) 0.59844(9) 0.0616(5) Uani 1 1 d . . . . .
H117 H 0.4151 1.0936 0.5823 0.092 Uiso 1 1 calc R U . . .
H118 H 0.4252 1.0252 0.6143 0.092 Uiso 1 1 calc R U . . .
H119 H 0.3287 1.0789 0.6339 0.092 Uiso 1 1 calc R U . . .
O10 O -0.03539(7) 0.40992(5) 0.34594(5) 0.0347(2) Uani 1 1 d . U . . .
C81 C -0.1480(6) 0.3747(3) 0.3111(2) 0.0345(9) Uani 0.783(4) 1 d D U P A 1
H120 H -0.1470 0.3788 0.2674 0.041 Uiso 0.783(4) 1 calc R U P A 1
H121 H -0.2043 0.4056 0.3349 0.041 Uiso 0.783(4) 1 calc R U P A 1
C82 C -0.17998(18) 0.28402(13) 0.30569(13) 0.0370(5) Uani 0.783(4) 1 d D U P A 1
H122 H -0.1263 0.2535 0.2786 0.044 Uiso 0.783(4) 1 calc R U P A 1
H123 H -0.2575 0.2594 0.2829 0.044 Uiso 0.783(4) 1 calc R U P A 1
C83 C -0.17868(16) 0.27003(11) 0.36977(9) 0.0353(5) Uani 0.783(4) 1 d D U P A 1
H124 H -0.2233 0.3068 0.3994 0.042 Uiso 0.783(4) 1 calc R U P A 1
H125 H -0.0989 0.2865 0.3897 0.042 Uiso 0.783(4) 1 calc R U P A 1
C84 C -0.2278(3) 0.17944(14) 0.36336(12) 0.0482(6) Uani 0.783(4) 1 d D U P A 1
H126 H -0.2257 0.1752 0.4071 0.058 Uiso 0.783(4) 1 calc R U P A 1
H127 H -0.3089 0.1639 0.3457 0.058 Uiso 0.783(4) 1 calc R U P A 1
C85 C -0.1649(4) 0.1185(2) 0.32051(17) 0.0674(10) Uani 0.783(4) 1 d D U P A 1
H128 H -0.0842 0.1341 0.3372 0.101 Uiso 0.783(4) 1 calc R U P A 1
H129 H -0.1711 0.1196 0.2764 0.101 Uiso 0.783(4) 1 calc R U P A 1
H130 H -0.1983 0.0620 0.3198 0.101 Uiso 0.783(4) 1 calc R U P A 1
C86 C -0.1507(19) 0.3798(9) 0.3286(8) 0.033(3) Uani 0.217(4) 1 d D U P A 2
H131 H -0.1654 0.3697 0.2818 0.039 Uiso 0.217(4) 1 calc R U P A 2
H132 H -0.1914 0.4236 0.3529 0.039 Uiso 0.217(4) 1 calc R U P A 2
C87 C -0.2000(6) 0.3012(5) 0.3404(5) 0.0385(17) Uani 0.217(4) 1 d D U P A 2
H133 H -0.2780 0.2786 0.3179 0.046 Uiso 0.217(4) 1 calc R U P A 2
H134 H -0.2071 0.3152 0.3875 0.046 Uiso 0.217(4) 1 calc R U P A 2
C88 C -0.1330(7) 0.2341(4) 0.3185(4) 0.054(2) Uani 0.217(4) 1 d D U P A 2
H135 H -0.0525 0.2570 0.3371 0.065 Uiso 0.217(4) 1 calc R U P A 2
H136 H -0.1339 0.2136 0.2705 0.065 Uiso 0.217(4) 1 calc R U P A 2
C89 C -0.1861(10) 0.1608(7) 0.3409(6) 0.055(3) Uani 0.217(4) 1 d D U P A 2
H137 H -0.1799 0.1804 0.3889 0.066 Uiso 0.217(4) 1 calc R U P A 2
H138 H -0.2682 0.1409 0.3250 0.066 Uiso 0.217(4) 1 calc R U P A 2
C90 C -0.1281(13) 0.0939(8) 0.3162(7) 0.075(4) Uani 0.217(4) 1 d D U P A 2
H139 H -0.0497 0.1114 0.3368 0.113 Uiso 0.217(4) 1 calc R U P A 2
H140 H -0.1265 0.0792 0.2691 0.113 Uiso 0.217(4) 1 calc R U P A 2
H141 H -0.1684 0.0451 0.3256 0.113 Uiso 0.217(4) 1 calc R U P A 2
C91 C 0.48687(16) 0.71546(11) 0.32533(10) 0.0585(5) Uani 1 1 d . . . . .
H142 H 0.4383 0.7475 0.3124 0.088 Uiso 1 1 calc R U . . .
H143 H 0.5468 0.7055 0.2956 0.088 Uiso 1 1 calc R U . . .
H144 H 0.5221 0.7472 0.3696 0.088 Uiso 1 1 calc R U . . .
C92 C 0.41469(13) 0.63207(10) 0.32285(8) 0.0427(3) Uani 1 1 d . . . . .
H145 H 0.4642 0.6009 0.3370 0.051 Uiso 1 1 calc R U . . .
H146 H 0.3559 0.6428 0.3540 0.051 Uiso 1 1 calc R U . . .
C93 C 0.35575(12) 0.57772(9) 0.25629(7) 0.0369(3) Uani 1 1 d . . . . .
H147 H 0.3047 0.6081 0.2424 0.044 Uiso 1 1 calc R U . . .
H148 H 0.4142 0.5676 0.2248 0.044 Uiso 1 1 calc R U . . .
C94 C 0.28633(11) 0.49439(9) 0.25486(7) 0.0342(3) Uani 1 1 d . . . . .
H149 H 0.3367 0.4659 0.2716 0.041 Uiso 1 1 calc R U . . .
H150 H 0.2255 0.5049 0.2847 0.041 Uiso 1 1 calc R U . . .
C95 C 0.23189(16) 0.43653(10) 0.18893(8) 0.0512(4) Uani 1 1 d . . . . .
H151 H 0.2926 0.4253 0.1592 0.061 Uiso 1 1 calc R U . . .
H152 H 0.1819 0.4650 0.1720 0.061 Uiso 1 1 calc R U . . .
C96 C 0.16194(14) 0.35392(10) 0.18865(9) 0.0490(4) Uani 1 1 d . . . . .
H153 H 0.1015 0.3643 0.2180 0.074 Uiso 1 1 calc R U . . .
H154 H 0.2116 0.3239 0.2032 0.074 Uiso 1 1 calc R U . . .
H155 H 0.1274 0.3200 0.1445 0.074 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C6 C1 C33 110.21(10) . . ?
C6 C1 H1 109.6 . . ?
C33 C1 H1 109.6 . . ?
C6 C1 H2 109.6 . . ?
C33 C1 H2 109.6 . . ?
H1 C1 H2 108.1 . . ?
C12 C2 C9 112.67(9) . . ?
C12 C2 H3 109.1 . . ?
C9 C2 H3 109.1 . . ?
C12 C2 H4 109.1 . . ?
C9 C2 H4 109.1 . . ?
H3 C2 H4 107.8 . . ?
C15 C3 C18 111.42(9) . . ?
C15 C3 H5 109.3 . . ?
C18 C3 H5 109.3 . . ?
C15 C3 H6 109.3 . . ?
C18 C3 H6 109.3 . . ?
H5 C3 H6 108.0 . . ?
C24 C4 C21 109.94(9) . . ?
C24 C4 H7 109.7 . . ?
C21 C4 H7 109.7 . . ?
C24 C4 H8 109.7 . . ?
C21 C4 H8 109.7 . . ?
H7 C4 H8 108.2 . . ?
C27 C5 C30 114.14(10) . . ?
C27 C5 H9 108.7 . . ?
C30 C5 H9 108.7 . . ?
C27 C5 H10 108.7 . . ?
C30 C5 H10 108.7 . . ?
H9 C5 H10 107.6 . . ?
C11 C6 C7 118.32(11) . . ?
C11 C6 C1 120.20(11) . . ?
C7 C6 C1 121.34(11) . . ?
O1 C7 C8 123.22(11) . . ?
O1 C7 C6 116.90(11) . . ?
C8 C7 C6 119.87(11) . . ?
C9 C8 C7 121.92(11) . . ?
C9 C8 H11 119.0 . . ?
C7 C8 H11 119.0 . . ?
C8 C9 C10 118.19(11) . . ?
C8 C9 C2 119.74(10) . . ?
C10 C9 C2 122.06(11) . . ?
O2 C10 C11 123.33(11) . . ?
O2 C10 C9 116.65(10) . . ?
C11 C10 C9 120.02(11) . . ?
C6 C11 C10 121.62(11) . . ?
C6 C11 H12 119.2 . . ?
C10 C11 H12 119.2 . . ?
C17 C12 C13 118.15(11) . . ?
C17 C12 C2 120.51(10) . . ?
C13 C12 C2 121.33(10) . . ?
O3 C13 C14 123.39(11) . . ?
O3 C13 C12 116.31(10) . . ?
C14 C13 C12 120.27(11) . . ?
C15 C14 C13 121.44(11) . . ?
C15 C14 H13 119.3 . . ?
C13 C14 H13 119.3 . . ?
C14 C15 C16 118.32(11) . . ?
C14 C15 C3 120.35(10) . . ?
C16 C15 C3 121.32(10) . . ?
O4 C16 C17 124.27(11) . . ?
O4 C16 C15 115.19(10) . . ?
C17 C16 C15 120.54(11) . . ?
C16 C17 C12 121.26(11) . . ?
C16 C17 H14 119.4 . . ?
C12 C17 H14 119.4 . . ?
C23 C18 C19 118.61(11) . . ?
C23 C18 C3 119.84(10) . . ?
C19 C18 C3 121.53(10) . . ?
O5 C19 C18 116.36(10) . . ?
O5 C19 C20 123.43(11) . . ?
C18 C19 C20 120.21(11) . . ?
C21 C20 C19 120.98(11) . . ?
C21 C20 H15 119.5 . . ?
C19 C20 H15 119.5 . . ?
C22 C21 C20 118.74(11) . . ?
C22 C21 C4 120.93(10) . . ?
C20 C21 C4 120.17(10) . . ?
O6 C22 C23 123.29(11) . . ?
O6 C22 C21 116.66(10) . . ?
C23 C22 C21 120.05(11) . . ?
C18 C23 C22 121.36(11) . . ?
C18 C23 H16 119.3 . . ?
C22 C23 H16 119.3 . . ?
C29 C24 C25 118.48(11) . . ?
C29 C24 C4 119.86(11) . . ?
C25 C24 C4 121.54(11) . . ?
O7 C25 C26 123.47(11) . . ?
O7 C25 C24 116.21(10) . . ?
C26 C25 C24 120.32(11) . . ?
C25 C26 C27 121.11(11) . . ?
C25 C26 H17 119.4 . . ?
C27 C26 H17 119.4 . . ?
C26 C27 C28 118.61(11) . . ?
C26 C27 C5 120.74(11) . . ?
C28 C27 C5 120.65(11) . . ?
O8 C28 C29 123.82(11) . . ?
O8 C28 C27 115.88(11) . . ?
C29 C28 C27 120.30(11) . . ?
C28 C29 C24 121.15(11) . . ?
C28 C29 H18 119.4 . . ?
C24 C29 H18 119.4 . . ?
C35 C30 C31 118.26(11) . . ?
C35 C30 C5 120.75(11) . . ?
C31 C30 C5 120.98(11) . . ?
O9 C31 C32 123.91(11) . . ?
O9 C31 C30 115.62(10) . . ?
C32 C31 C30 120.47(11) . . ?
C31 C32 C33 121.28(11) . . ?
C31 C32 H19 119.4 . . ?
C33 C32 H19 119.4 . . ?
C32 C33 C34 118.10(11) . . ?
C32 C33 C1 120.12(11) . . ?
C34 C33 C1 121.69(11) . . ?
O10 C34 C35 122.25(11) . . ?
O10 C34 C33 117.37(11) . . ?
C35 C34 C33 120.35(11) . . ?
C30 C35 C34 121.52(11) . . ?
C30 C35 H20 119.2 . . ?
C34 C35 H20 119.2 . . ?
C7 O1 C36 116.44(9) . . ?
O1 C36 C37 108.87(10) . . ?
O1 C36 H21 109.9 . . ?
C37 C36 H21 109.9 . . ?
O1 C36 H22 109.9 . . ?
C37 C36 H22 109.9 . . ?
H21 C36 H22 108.3 . . ?
C36 C37 C38 110.74(10) . . ?
C36 C37 H23 109.5 . . ?
C38 C37 H23 109.5 . . ?
C36 C37 H24 109.5 . . ?
C38 C37 H24 109.5 . . ?
H23 C37 H24 108.1 . . ?
C39 C38 C37 114.03(11) . . ?
C39 C38 H25 108.7 . . ?
C37 C38 H25 108.7 . . ?
C39 C38 H26 108.7 . . ?
C37 C38 H26 108.7 . . ?
H25 C38 H26 107.6 . . ?
C38 C39 C40 112.79(11) . . ?
C38 C39 H27 109.0 . . ?
C40 C39 H27 109.0 . . ?
C38 C39 H28 109.0 . . ?
C40 C39 H28 109.0 . . ?
H27 C39 H28 107.8 . . ?
C39 C40 H29 109.5 . . ?
C39 C40 H30 109.5 . . ?
H29 C40 H30 109.5 . . ?
C39 C40 H31 109.5 . . ?
H29 C40 H31 109.5 . . ?
H30 C40 H31 109.5 . . ?
C10 O2 C41 116.97(9) . . ?
O2 C41 C42 107.90(10) . . ?
O2 C41 H32 110.1 . . ?
C42 C41 H32 110.1 . . ?
O2 C41 H33 110.1 . . ?
C42 C41 H33 110.1 . . ?
H32 C41 H33 108.4 . . ?
C41 C42 C43 114.52(11) . . ?
C41 C42 H34 108.6 . . ?
C43 C42 H34 108.6 . . ?
C41 C42 H35 108.6 . . ?
C43 C42 H35 108.6 . . ?
H34 C42 H35 107.6 . . ?
C42 C43 C44 113.30(11) . . ?
C42 C43 H36 108.9 . . ?
C44 C43 H36 108.9 . . ?
C42 C43 H37 108.9 . . ?
C44 C43 H37 108.9 . . ?
H36 C43 H37 107.7 . . ?
C45 C44 C43 113.09(12) . . ?
C45 C44 H38 109.0 . . ?
C43 C44 H38 109.0 . . ?
C45 C44 H39 109.0 . . ?
C43 C44 H39 109.0 . . ?
H38 C44 H39 107.8 . . ?
C44 C45 H40 109.5 . . ?
C44 C45 H41 109.5 . . ?
H40 C45 H41 109.5 . . ?
C44 C45 H42 109.5 . . ?
H40 C45 H42 109.5 . . ?
H41 C45 H42 109.5 . . ?
C13 O3 C46 116.94(9) . . ?
O3 C46 C47 110.26(10) . . ?
O3 C46 H43 109.6 . . ?
C47 C46 H43 109.6 . . ?
O3 C46 H44 109.6 . . ?
C47 C46 H44 109.6 . . ?
H43 C46 H44 108.1 . . ?
C46 C47 C48 108.90(10) . . ?
C46 C47 H45 109.9 . . ?
C48 C47 H45 109.9 . . ?
C46 C47 H46 109.9 . . ?
C48 C47 H46 109.9 . . ?
H45 C47 H46 108.3 . . ?
C49 C48 C47 114.89(12) . . ?
C49 C48 H47 108.5 . . ?
C47 C48 H47 108.5 . . ?
C49 C48 H48 108.5 . . ?
C47 C48 H48 108.5 . . ?
H47 C48 H48 107.5 . . ?
C50 C49 C48 111.66(13) . . ?
C50 C49 H49 109.3 . . ?
C48 C49 H49 109.3 . . ?
C50 C49 H50 109.3 . . ?
C48 C49 H50 109.3 . . ?
H49 C49 H50 107.9 . . ?
C49 C50 H51 109.5 . . ?
C49 C50 H52 109.5 . . ?
H51 C50 H52 109.5 . . ?
C49 C50 H53 109.5 . . ?
H51 C50 H53 109.5 . . ?
H52 C50 H53 109.5 . . ?
C16 O4 C51 118.83(9) . . ?
O4 C51 C52 107.06(10) . . ?
O4 C51 H54 110.3 . . ?
C52 C51 H54 110.3 . . ?
O4 C51 H55 110.3 . . ?
C52 C51 H55 110.3 . . ?
H54 C51 H55 108.6 . . ?
C51 C52 C53 112.86(11) . . ?
C51 C52 H56 109.0 . . ?
C53 C52 H56 109.0 . . ?
C51 C52 H57 109.0 . . ?
C53 C52 H57 109.0 . . ?
H56 C52 H57 107.8 . . ?
C54 C53 C52 113.52(11) . . ?
C54 C53 H58 108.9 . . ?
C52 C53 H58 108.9 . . ?
C54 C53 H59 108.9 . . ?
C52 C53 H59 108.9 . . ?
H58 C53 H59 107.7 . . ?
C53 C54 C55 114.08(12) . . ?
C53 C54 H60 108.7 . . ?
C55 C54 H60 108.7 . . ?
C53 C54 H61 108.7 . . ?
C55 C54 H61 108.7 . . ?
H60 C54 H61 107.6 . . ?
C54 C55 H62 109.5 . . ?
C54 C55 H63 109.5 . . ?
H62 C55 H63 109.5 . . ?
C54 C55 H64 109.5 . . ?
H62 C55 H64 109.5 . . ?
H63 C55 H64 109.5 . . ?
C19 O5 C56 117.61(9) . . ?
O5 C56 C57 107.84(10) . . ?
O5 C56 H65 110.1 . . ?
C57 C56 H65 110.1 . . ?
O5 C56 H66 110.1 . . ?
C57 C56 H66 110.1 . . ?
H65 C56 H66 108.5 . . ?
C56 C57 C58 111.41(11) . . ?
C56 C57 H67 109.3 . . ?
C58 C57 H67 109.3 . . ?
C56 C57 H68 109.3 . . ?
C58 C57 H68 109.3 . . ?
H67 C57 H68 108.0 . . ?
C57 C58 C59 113.90(12) . . ?
C57 C58 H69 108.8 . . ?
C59 C58 H69 108.8 . . ?
C57 C58 H70 108.8 . . ?
C59 C58 H70 108.8 . . ?
H69 C58 H70 107.7 . . ?
C60 C59 C58 113.79(13) . . ?
C60 C59 H71 108.8 . . ?
C58 C59 H71 108.8 . . ?
C60 C59 H72 108.8 . . ?
C58 C59 H72 108.8 . . ?
H71 C59 H72 107.7 . . ?
C59 C60 H73 109.5 . . ?
C59 C60 H74 109.5 . . ?
H73 C60 H74 109.5 . . ?
C59 C60 H75 109.5 . . ?
H73 C60 H75 109.5 . . ?
H74 C60 H75 109.5 . . ?
C22 O6 C61 116.84(9) . . ?
O6 C61 C62 108.94(9) . . ?
O6 C61 H76 109.9 . . ?
C62 C61 H76 109.9 . . ?
O6 C61 H77 109.9 . . ?
C62 C61 H77 109.9 . . ?
H76 C61 H77 108.3 . . ?
C61 C62 C63 110.71(10) . . ?
C61 C62 H78 109.5 . . ?
C63 C62 H78 109.5 . . ?
C61 C62 H79 109.5 . . ?
C63 C62 H79 109.5 . . ?
H78 C62 H79 108.1 . . ?
C62 C63 C64 114.03(10) . . ?
C62 C63 H80 108.7 . . ?
C64 C63 H80 108.7 . . ?
C62 C63 H81 108.7 . . ?
C64 C63 H81 108.7 . . ?
H80 C63 H81 107.6 . . ?
C65 C64 C63 112.85(11) . . ?
C65 C64 H82 109.0 . . ?
C63 C64 H82 109.0 . . ?
C65 C64 H83 109.0 . . ?
C63 C64 H83 109.0 . . ?
H82 C64 H83 107.8 . . ?
C64 C65 H84 109.5 . . ?
C64 C65 H85 109.5 . . ?
H84 C65 H85 109.5 . . ?
C64 C65 H86 109.5 . . ?
H84 C65 H86 109.5 . . ?
H85 C65 H86 109.5 . . ?
C25 O7 C66 116.49(9) . . ?
O7 C66 C67 108.97(10) . . ?
O7 C66 H87 109.9 . . ?
C67 C66 H87 109.9 . . ?
O7 C66 H88 109.9 . . ?
C67 C66 H88 109.9 . . ?
H87 C66 H88 108.3 . . ?
C66 C67 C68 114.65(12) . . ?
C66 C67 H89 108.6 . . ?
C68 C67 H89 108.6 . . ?
C66 C67 H90 108.6 . . ?
C68 C67 H90 108.6 . . ?
H89 C67 H90 107.6 . . ?
C67 C68 C69 111.89(13) . . ?
C67 C68 H91 109.2 . . ?
C69 C68 H91 109.2 . . ?
C67 C68 H92 109.2 . . ?
C69 C68 H92 109.2 . . ?
H91 C68 H92 107.9 . . ?
C70 C69 C68 113.25(16) . . ?
C70 C69 H93 108.9 . . ?
C68 C69 H93 108.9 . . ?
C70 C69 H94 108.9 . . ?
C68 C69 H94 108.9 . . ?
H93 C69 H94 107.7 . . ?
C69 C70 H95 109.5 . . ?
C69 C70 H96 109.5 . . ?
H95 C70 H96 109.5 . . ?
C69 C70 H97 109.5 . . ?
H95 C70 H97 109.5 . . ?
H96 C70 H97 109.5 . . ?
C28 O8 C71 118.34(9) . . ?
O8 C71 C72 107.68(10) . . ?
O8 C71 H98 110.2 . . ?
C72 C71 H98 110.2 . . ?
O8 C71 H99 110.2 . . ?
C72 C71 H99 110.2 . . ?
H98 C71 H99 108.5 . . ?
C71 C72 C73 112.37(11) . . ?
C71 C72 H100 109.1 . . ?
C73 C72 H100 109.1 . . ?
C71 C72 H101 109.1 . . ?
C73 C72 H101 109.1 . . ?
H100 C72 H101 107.9 . . ?
C72 C73 C74 113.45(12) . . ?
C72 C73 H102 108.9 . . ?
C74 C73 H102 108.9 . . ?
C72 C73 H103 108.9 . . ?
C74 C73 H103 108.9 . . ?
H102 C73 H103 107.7 . . ?
C75 C74 C73 112.76(13) . . ?
C75 C74 H104 109.0 . . ?
C73 C74 H104 109.0 . . ?
C75 C74 H105 109.0 . . ?
C73 C74 H105 109.0 . . ?
H104 C74 H105 107.8 . . ?
C74 C75 H106 109.5 . . ?
C74 C75 H107 109.5 . . ?
H106 C75 H107 109.5 . . ?
C74 C75 H108 109.5 . . ?
H106 C75 H108 109.5 . . ?
H107 C75 H108 109.5 . . ?
C31 O9 C76 118.26(9) . . ?
O9 C76 C77 106.77(10) . . ?
O9 C76 H109 110.4 . . ?
C77 C76 H109 110.4 . . ?
O9 C76 H110 110.4 . . ?
C77 C76 H110 110.4 . . ?
H109 C76 H110 108.6 . . ?
C76 C77 C78 113.79(11) . . ?
C76 C77 H111 108.8 . . ?
C78 C77 H111 108.8 . . ?
C76 C77 H112 108.8 . . ?
C78 C77 H112 108.8 . . ?
H111 C77 H112 107.7 . . ?
C79 C78 C77 114.56(12) . . ?
C79 C78 H113 108.6 . . ?
C77 C78 H113 108.6 . . ?
C79 C78 H114 108.6 . . ?
C77 C78 H114 108.6 . . ?
H113 C78 H114 107.6 . . ?
C78 C79 C80 112.95(13) . . ?
C78 C79 H115 109.0 . . ?
C80 C79 H115 109.0 . . ?
C78 C79 H116 109.0 . . ?
C80 C79 H116 109.0 . . ?
H115 C79 H116 107.8 . . ?
C79 C80 H117 109.5 . . ?
C79 C80 H118 109.5 . . ?
H117 C80 H118 109.5 . . ?
C79 C80 H119 109.5 . . ?
H117 C80 H119 109.5 . . ?
H118 C80 H119 109.5 . . ?
C86 O10 C34 117.7(6) . . ?
C34 O10 C81 115.93(19) . . ?
O10 C81 C82 107.6(4) . . ?
O10 C81 H120 110.2 . . ?
C82 C81 H120 110.2 . . ?
O10 C81 H121 110.2 . . ?
C82 C81 H121 110.2 . . ?
H120 C81 H121 108.5 . . ?
C81 C82 C83 114.8(2) . . ?
C81 C82 H122 108.6 . . ?
C83 C82 H122 108.6 . . ?
C81 C82 H123 108.6 . . ?
C83 C82 H123 108.6 . . ?
H122 C82 H123 107.5 . . ?
C82 C83 C84 113.38(16) . . ?
C82 C83 H124 108.9 . . ?
C84 C83 H124 108.9 . . ?
C82 C83 H125 108.9 . . ?
C84 C83 H125 108.9 . . ?
H124 C83 H125 107.7 . . ?
C85 C84 C83 113.3(2) . . ?
C85 C84 H126 108.9 . . ?
C83 C84 H126 108.9 . . ?
C85 C84 H127 108.9 . . ?
C83 C84 H127 108.9 . . ?
H126 C84 H127 107.7 . . ?
C84 C85 H128 109.5 . . ?
C84 C85 H129 109.5 . . ?
H128 C85 H129 109.5 . . ?
C84 C85 H130 109.5 . . ?
H128 C85 H130 109.5 . . ?
H129 C85 H130 109.5 . . ?
O10 C86 C87 115.1(13) . . ?
O10 C86 H131 108.5 . . ?
C87 C86 H131 108.5 . . ?
O10 C86 H132 108.5 . . ?
C87 C86 H132 108.5 . . ?
H131 C86 H132 107.5 . . ?
C86 C87 C88 115.2(11) . . ?
C86 C87 H133 108.5 . . ?
C88 C87 H133 108.5 . . ?
C86 C87 H134 108.5 . . ?
C88 C87 H134 108.5 . . ?
H133 C87 H134 107.5 . . ?
C87 C88 C89 109.4(8) . . ?
C87 C88 H135 109.8 . . ?
C89 C88 H135 109.8 . . ?
C87 C88 H136 109.8 . . ?
C89 C88 H136 109.8 . . ?
H135 C88 H136 108.2 . . ?
C90 C89 C88 109.9(11) . . ?
C90 C89 H137 109.7 . . ?
C88 C89 H137 109.7 . . ?
C90 C89 H138 109.7 . . ?
C88 C89 H138 109.7 . . ?
H137 C89 H138 108.2 . . ?
C89 C90 H139 109.5 . . ?
C89 C90 H140 109.5 . . ?
H139 C90 H140 109.5 . . ?
C89 C90 H141 109.5 . . ?
H139 C90 H141 109.5 . . ?
H140 C90 H141 109.5 . . ?
C92 C91 H142 109.5 . . ?
C92 C91 H143 109.5 . . ?
H142 C91 H143 109.5 . . ?
C92 C91 H144 109.5 . . ?
H142 C91 H144 109.5 . . ?
H143 C91 H144 109.5 . . ?
C93 C92 C91 113.90(14) . . ?
C93 C92 H145 108.8 . . ?
C91 C92 H145 108.8 . . ?
C93 C92 H146 108.8 . . ?
C91 C92 H146 108.8 . . ?
H145 C92 H146 107.7 . . ?
C94 C93 C92 112.83(12) . . ?
C94 C93 H147 109.0 . . ?
C92 C93 H147 109.0 . . ?
C94 C93 H148 109.0 . . ?
C92 C93 H148 109.0 . . ?
H147 C93 H148 107.8 . . ?
C95 C94 C93 114.55(12) . . ?
C95 C94 H149 108.6 . . ?
C93 C94 H149 108.6 . . ?
C95 C94 H150 108.6 . . ?
C93 C94 H150 108.6 . . ?
H149 C94 H150 107.6 . . ?
C94 C95 C96 113.74(14) . . ?
C94 C95 H151 108.8 . . ?
C96 C95 H151 108.8 . . ?
C94 C95 H152 108.8 . . ?
C96 C95 H152 108.8 . . ?
H151 C95 H152 107.7 . . ?
C95 C96 H153 109.5 . . ?
C95 C96 H154 109.5 . . ?
H153 C96 H154 109.5 . . ?
C95 C96 H155 109.5 . . ?
H153 C96 H155 109.5 . . ?
H154 C96 H155 109.5 . . ?
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 C6 1.5184(17) . ?
C1 C33 1.5190(17) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C12 1.5170(16) . ?
C2 C9 1.5189(17) . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C15 1.5159(16) . ?
C3 C18 1.5172(16) . ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 C24 1.5150(17) . ?
C4 C21 1.5185(16) . ?
C4 H7 0.9900 . ?
C4 H8 0.9900 . ?
C5 C27 1.5179(17) . ?
C5 C30 1.5193(17) . ?
C5 H9 0.9900 . ?
C5 H10 0.9900 . ?
C6 C11 1.3908(17) . ?
C6 C7 1.4002(17) . ?
C7 O1 1.3807(15) . ?
C7 C8 1.3916(18) . ?
C8 C9 1.3904(17) . ?
C8 H11 0.9500 . ?
C9 C10 1.3982(17) . ?
C10 O2 1.3840(14) . ?
C10 C11 1.3957(17) . ?
C11 H12 0.9500 . ?
C12 C17 1.3967(17) . ?
C12 C13 1.3996(17) . ?
C13 O3 1.3827(14) . ?
C13 C14 1.3930(17) . ?
C14 C15 1.3908(17) . ?
C14 H13 0.9500 . ?
C15 C16 1.3943(17) . ?
C16 O4 1.3809(14) . ?
C16 C17 1.3910(17) . ?
C17 H14 0.9500 . ?
C18 C23 1.3902(17) . ?
C18 C19 1.3914(17) . ?
C19 O5 1.3841(14) . ?
C19 C20 1.3954(17) . ?
C20 C21 1.3931(17) . ?
C20 H15 0.9500 . ?
C21 C22 1.3927(17) . ?
C22 O6 1.3848(14) . ?
C22 C23 1.3919(17) . ?
C23 H16 0.9500 . ?
C24 C29 1.3924(17) . ?
C24 C25 1.3961(17) . ?
C25 O7 1.3872(14) . ?
C25 C26 1.3904(18) . ?
C26 C27 1.3910(17) . ?
C26 H17 0.9500 . ?
C27 C28 1.3947(17) . ?
C28 O8 1.3792(14) . ?
C28 C29 1.3898(18) . ?
C29 H18 0.9500 . ?
C30 C35 1.3873(17) . ?
C30 C31 1.3975(17) . ?
C31 O9 1.3790(15) . ?
C31 C32 1.3924(18) . ?
C32 C33 1.3951(17) . ?
C32 H19 0.9500 . ?
C33 C34 1.3991(18) . ?
C34 O10 1.3798(15) . ?
C34 C35 1.3932(18) . ?
C35 H20 0.9500 . ?
O1 C36 1.4319(15) . ?
C36 C37 1.5111(17) . ?
C36 H21 0.9900 . ?
C36 H22 0.9900 . ?
C37 C38 1.5247(17) . ?
C37 H23 0.9900 . ?
C37 H24 0.9900 . ?
C38 C39 1.5194(18) . ?
C38 H25 0.9900 . ?
C38 H26 0.9900 . ?
C39 C40 1.5229(19) . ?
C39 H27 0.9900 . ?
C39 H28 0.9900 . ?
C40 H29 0.9800 . ?
C40 H30 0.9800 . ?
C40 H31 0.9800 . ?
O2 C41 1.4300(14) . ?
C41 C42 1.5155(18) . ?
C41 H32 0.9900 . ?
C41 H33 0.9900 . ?
C42 C43 1.5277(19) . ?
C42 H34 0.9900 . ?
C42 H35 0.9900 . ?
C43 C44 1.5291(18) . ?
C43 H36 0.9900 . ?
C43 H37 0.9900 . ?
C44 C45 1.517(2) . ?
C44 H38 0.9900 . ?
C44 H39 0.9900 . ?
C45 H40 0.9800 . ?
C45 H41 0.9800 . ?
C45 H42 0.9800 . ?
O3 C46 1.4256(14) . ?
C46 C47 1.5091(17) . ?
C46 H43 0.9900 . ?
C46 H44 0.9900 . ?
C47 C48 1.5221(18) . ?
C47 H45 0.9900 . ?
C47 H46 0.9900 . ?
C48 C49 1.5202(18) . ?
C48 H47 0.9900 . ?
C48 H48 0.9900 . ?
C49 C50 1.519(2) . ?
C49 H49 0.9900 . ?
C49 H50 0.9900 . ?
C50 H51 0.9800 . ?
C50 H52 0.9800 . ?
C50 H53 0.9800 . ?
O4 C51 1.4202(15) . ?
C51 C52 1.5085(17) . ?
C51 H54 0.9900 . ?
C51 H55 0.9900 . ?
C52 C53 1.5153(18) . ?
C52 H56 0.9900 . ?
C52 H57 0.9900 . ?
C53 C54 1.5107(19) . ?
C53 H58 0.9900 . ?
C53 H59 0.9900 . ?
C54 C55 1.5127(19) . ?
C54 H60 0.9900 . ?
C54 H61 0.9900 . ?
C55 H62 0.9800 . ?
C55 H63 0.9800 . ?
C55 H64 0.9800 . ?
O5 C56 1.4190(15) . ?
C56 C57 1.5146(17) . ?
C56 H65 0.9900 . ?
C56 H66 0.9900 . ?
C57 C58 1.5252(18) . ?
C57 H67 0.9900 . ?
C57 H68 0.9900 . ?
C58 C59 1.5348(18) . ?
C58 H69 0.9900 . ?
C58 H70 0.9900 . ?
C59 C60 1.514(2) . ?
C59 H71 0.9900 . ?
C59 H72 0.9900 . ?
C60 H73 0.9800 . ?
C60 H74 0.9800 . ?
C60 H75 0.9800 . ?
O6 C61 1.4286(14) . ?
C61 C62 1.5137(16) . ?
C61 H76 0.9900 . ?
C61 H77 0.9900 . ?
C62 C63 1.5249(17) . ?
C62 H78 0.9900 . ?
C62 H79 0.9900 . ?
C63 C64 1.5277(17) . ?
C63 H80 0.9900 . ?
C63 H81 0.9900 . ?
C64 C65 1.5225(19) . ?
C64 H82 0.9900 . ?
C64 H83 0.9900 . ?
C65 H84 0.9800 . ?
C65 H85 0.9800 . ?
C65 H86 0.9800 . ?
O7 C66 1.4230(15) . ?
C66 C67 1.5118(17) . ?
C66 H87 0.9900 . ?
C66 H88 0.9900 . ?
C67 C68 1.512(2) . ?
C67 H89 0.9900 . ?
C67 H90 0.9900 . ?
C68 C69 1.5297(19) . ?
C68 H91 0.9900 . ?
C68 H92 0.9900 . ?
C69 C70 1.509(3) . ?
C69 H93 0.9900 . ?
C69 H94 0.9900 . ?
C70 H95 0.9800 . ?
C70 H96 0.9800 . ?
C70 H97 0.9800 . ?
O8 C71 1.4276(15) . ?
C71 C72 1.5128(17) . ?
C71 H98 0.9900 . ?
C71 H99 0.9900 . ?
C72 C73 1.5217(18) . ?
C72 H100 0.9900 . ?
C72 H101 0.9900 . ?
C73 C74 1.5255(18) . ?
C73 H102 0.9900 . ?
C73 H103 0.9900 . ?
C74 C75 1.524(2) . ?
C74 H104 0.9900 . ?
C74 H105 0.9900 . ?
C75 H106 0.9800 . ?
C75 H107 0.9800 . ?
C75 H108 0.9800 . ?
O9 C76 1.4222(15) . ?
C76 C77 1.5117(18) . ?
C76 H109 0.9900 . ?
C76 H110 0.9900 . ?
C77 C78 1.5219(18) . ?
C77 H111 0.9900 . ?
C77 H112 0.9900 . ?
C78 C79 1.513(2) . ?
C78 H113 0.9900 . ?
C78 H114 0.9900 . ?
C79 C80 1.530(2) . ?
C79 H115 0.9900 . ?
C79 H116 0.9900 . ?
C80 H117 0.9800 . ?
C80 H118 0.9800 . ?
C80 H119 0.9800 . ?
O10 C86 1.37(2) . ?
O10 C81 1.450(6) . ?
C81 C82 1.510(4) . ?
C81 H120 0.9900 . ?
C81 H121 0.9900 . ?
C82 C83 1.512(3) . ?
C82 H122 0.9900 . ?
C82 H123 0.9900 . ?
C83 C84 1.526(3) . ?
C83 H124 0.9900 . ?
C83 H125 0.9900 . ?
C84 C85 1.494(4) . ?
C84 H126 0.9900 . ?
C84 H127 0.9900 . ?
C85 H128 0.9800 . ?
C85 H129 0.9800 . ?
C85 H130 0.9800 . ?
C86 C87 1.488(13) . ?
C86 H131 0.9900 . ?
C86 H132 0.9900 . ?
C87 C88 1.496(10) . ?
C87 H133 0.9900 . ?
C87 H134 0.9900 . ?
C88 C89 1.547(11) . ?
C88 H135 0.9900 . ?
C88 H136 0.9900 . ?
C89 C90 1.425(12) . ?
C89 H137 0.9900 . ?
C89 H138 0.9900 . ?
C90 H139 0.9800 . ?
C90 H140 0.9800 . ?
C90 H141 0.9800 . ?
C91 C92 1.518(2) . ?
C91 H142 0.9800 . ?
C91 H143 0.9800 . ?
C91 H144 0.9800 . ?
C92 C93 1.515(2) . ?
C92 H145 0.9900 . ?
C92 H146 0.9900 . ?
C93 C94 1.5121(19) . ?
C93 H147 0.9900 . ?
C93 H148 0.9900 . ?
C94 C95 1.501(2) . ?
C94 H149 0.9900 . ?
C94 H150 0.9900 . ?
C95 C96 1.512(2) . ?
C95 H151 0.9900 . ?
C95 H152 0.9900 . ?
C96 H153 0.9800 . ?
C96 H154 0.9800 . ?
C96 H155 0.9800 . ?
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
C33 C1 C6 C11 -88.21(13) . . . . ?
C33 C1 C6 C7 87.42(13) . . . . ?
C11 C6 C7 O1 179.55(10) . . . . ?
C1 C6 C7 O1 3.84(16) . . . . ?
C11 C6 C7 C8 -0.04(17) . . . . ?
C1 C6 C7 C8 -175.75(11) . . . . ?
O1 C7 C8 C9 -177.69(10) . . . . ?
C6 C7 C8 C9 1.87(17) . . . . ?
C7 C8 C9 C10 -1.86(17) . . . . ?
C7 C8 C9 C2 177.08(10) . . . . ?
C12 C2 C9 C8 -81.17(13) . . . . ?
C12 C2 C9 C10 97.72(13) . . . . ?
C8 C9 C10 O2 179.50(9) . . . . ?
C2 C9 C10 O2 0.59(16) . . . . ?
C8 C9 C10 C11 0.05(17) . . . . ?
C2 C9 C10 C11 -178.86(10) . . . . ?
C7 C6 C11 C10 -1.76(17) . . . . ?
C1 C6 C11 C10 174.00(11) . . . . ?
O2 C10 C11 C6 -177.64(10) . . . . ?
C9 C10 C11 C6 1.78(18) . . . . ?
C9 C2 C12 C17 -96.47(13) . . . . ?
C9 C2 C12 C13 82.72(13) . . . . ?
C17 C12 C13 O3 -176.94(10) . . . . ?
C2 C12 C13 O3 3.85(16) . . . . ?
C17 C12 C13 C14 1.28(17) . . . . ?
C2 C12 C13 C14 -177.93(10) . . . . ?
O3 C13 C14 C15 176.62(10) . . . . ?
C12 C13 C14 C15 -1.48(17) . . . . ?
C13 C14 C15 C16 0.50(17) . . . . ?
C13 C14 C15 C3 -179.64(10) . . . . ?
C18 C3 C15 C14 -91.08(13) . . . . ?
C18 C3 C15 C16 88.77(13) . . . . ?
C14 C15 C16 O4 -178.54(10) . . . . ?
C3 C15 C16 O4 1.61(16) . . . . ?
C14 C15 C16 C17 0.63(17) . . . . ?
C3 C15 C16 C17 -179.23(10) . . . . ?
O4 C16 C17 C12 178.29(11) . . . . ?
C15 C16 C17 C12 -0.80(18) . . . . ?
C13 C12 C17 C16 -0.17(17) . . . . ?
C2 C12 C17 C16 179.05(10) . . . . ?
C15 C3 C18 C23 -83.09(13) . . . . ?
C15 C3 C18 C19 95.50(13) . . . . ?
C23 C18 C19 O5 178.16(10) . . . . ?
C3 C18 C19 O5 -0.44(16) . . . . ?
C23 C18 C19 C20 -1.35(17) . . . . ?
C3 C18 C19 C20 -179.96(10) . . . . ?
O5 C19 C20 C21 -177.41(10) . . . . ?
C18 C19 C20 C21 2.07(18) . . . . ?
C19 C20 C21 C22 -0.95(17) . . . . ?
C19 C20 C21 C4 174.51(10) . . . . ?
C24 C4 C21 C22 87.60(13) . . . . ?
C24 C4 C21 C20 -87.76(13) . . . . ?
C20 C21 C22 O6 -179.95(10) . . . . ?
C4 C21 C22 O6 4.62(16) . . . . ?
C20 C21 C22 C23 -0.84(17) . . . . ?
C4 C21 C22 C23 -176.27(10) . . . . ?
C19 C18 C23 C22 -0.44(17) . . . . ?
C3 C18 C23 C22 178.19(10) . . . . ?
O6 C22 C23 C18 -179.40(10) . . . . ?
C21 C22 C23 C18 1.56(17) . . . . ?
C21 C4 C24 C29 -84.65(13) . . . . ?
C21 C4 C24 C25 91.46(13) . . . . ?
C29 C24 C25 O7 -179.54(10) . . . . ?
C4 C24 C25 O7 4.30(16) . . . . ?
C29 C24 C25 C26 -0.19(17) . . . . ?
C4 C24 C25 C26 -176.35(10) . . . . ?
O7 C25 C26 C27 -179.39(10) . . . . ?
C24 C25 C26 C27 1.31(17) . . . . ?
C25 C26 C27 C28 -0.61(17) . . . . ?
C25 C26 C27 C5 179.69(11) . . . . ?
C30 C5 C27 C26 -95.69(13) . . . . ?
C30 C5 C27 C28 84.62(14) . . . . ?
C26 C27 C28 O8 178.33(10) . . . . ?
C5 C27 C28 O8 -1.96(16) . . . . ?
C26 C27 C28 C29 -1.20(17) . . . . ?
C5 C27 C28 C29 178.51(11) . . . . ?
O8 C28 C29 C24 -177.14(11) . . . . ?
C27 C28 C29 C24 2.35(17) . . . . ?
C25 C24 C29 C28 -1.63(17) . . . . ?
C4 C24 C29 C28 174.60(10) . . . . ?
C27 C5 C30 C35 -95.86(13) . . . . ?
C27 C5 C30 C31 85.59(14) . . . . ?
C35 C30 C31 O9 -179.13(10) . . . . ?
C5 C30 C31 O9 -0.54(17) . . . . ?
C35 C30 C31 C32 0.45(18) . . . . ?
C5 C30 C31 C32 179.03(11) . . . . ?
O9 C31 C32 C33 -179.74(11) . . . . ?
C30 C31 C32 C33 0.73(18) . . . . ?
C31 C32 C33 C34 -1.39(18) . . . . ?
C31 C32 C33 C1 175.21(11) . . . . ?
C6 C1 C33 C32 -87.68(13) . . . . ?
C6 C1 C33 C34 88.79(14) . . . . ?
C32 C33 C34 O10 179.11(10) . . . . ?
C1 C33 C34 O10 2.57(17) . . . . ?
C32 C33 C34 C35 0.90(18) . . . . ?
C1 C33 C34 C35 -175.64(11) . . . . ?
C31 C30 C35 C34 -0.94(18) . . . . ?
C5 C30 C35 C34 -179.52(11) . . . . ?
O10 C34 C35 C30 -177.86(11) . . . . ?
C33 C34 C35 C30 0.26(18) . . . . ?
C8 C7 O1 C36 6.28(16) . . . . ?
C6 C7 O1 C36 -173.30(10) . . . . ?
C7 O1 C36 C37 176.46(9) . . . . ?
O1 C36 C37 C38 -179.67(9) . . . . ?
C36 C37 C38 C39 -174.00(10) . . . . ?
C37 C38 C39 C40 -177.31(11) . . . . ?
C11 C10 O2 C41 -13.39(16) . . . . ?
C9 C10 O2 C41 167.17(10) . . . . ?
C10 O2 C41 C42 -176.81(10) . . . . ?
O2 C41 C42 C43 -76.42(13) . . . . ?
C41 C42 C43 C44 -70.88(14) . . . . ?
C42 C43 C44 C45 -176.01(12) . . . . ?
C14 C13 O3 C46 7.61(16) . . . . ?
C12 C13 O3 C46 -174.23(10) . . . . ?
C13 O3 C46 C47 -169.99(10) . . . . ?
O3 C46 C47 C48 -177.48(10) . . . . ?
C46 C47 C48 C49 -174.31(11) . . . . ?
C47 C48 C49 C50 -178.59(12) . . . . ?
C17 C16 O4 C51 3.58(17) . . . . ?
C15 C16 O4 C51 -177.29(10) . . . . ?
C16 O4 C51 C52 -179.46(10) . . . . ?
O4 C51 C52 C53 178.04(11) . . . . ?
C51 C52 C53 C54 175.04(12) . . . . ?
C52 C53 C54 C55 -175.83(12) . . . . ?
C18 C19 O5 C56 169.50(10) . . . . ?
C20 C19 O5 C56 -11.00(17) . . . . ?
C19 O5 C56 C57 -175.47(10) . . . . ?
O5 C56 C57 C58 172.93(11) . . . . ?
C56 C57 C58 C59 -178.49(12) . . . . ?
C57 C58 C59 C60 -67.76(17) . . . . ?
C23 C22 O6 C61 9.64(16) . . . . ?
C21 C22 O6 C61 -171.28(10) . . . . ?
C22 O6 C61 C62 175.97(9) . . . . ?
O6 C61 C62 C63 -173.60(10) . . . . ?
C61 C62 C63 C64 -179.33(11) . . . . ?
C62 C63 C64 C65 -179.60(11) . . . . ?
C26 C25 O7 C66 3.34(16) . . . . ?
C24 C25 O7 C66 -177.34(10) . . . . ?
C25 O7 C66 C67 177.53(10) . . . . ?
O7 C66 C67 C68 66.53(15) . . . . ?
C66 C67 C68 C69 167.06(11) . . . . ?
C67 C68 C69 C70 175.53(14) . . . . ?
C29 C28 O8 C71 5.01(17) . . . . ?
C27 C28 O8 C71 -174.51(10) . . . . ?
C28 O8 C71 C72 166.33(10) . . . . ?
O8 C71 C72 C73 176.25(10) . . . . ?
C71 C72 C73 C74 -174.09(11) . . . . ?
C72 C73 C74 C75 172.32(12) . . . . ?
C32 C31 O9 C76 -0.57(17) . . . . ?
C30 C31 O9 C76 178.99(10) . . . . ?
C31 O9 C76 C77 175.01(10) . . . . ?
O9 C76 C77 C78 174.41(11) . . . . ?
C76 C77 C78 C79 -81.60(16) . . . . ?
C77 C78 C79 C80 -177.67(14) . . . . ?
C35 C34 O10 C86 -42.7(8) . . . . ?
C33 C34 O10 C86 139.1(8) . . . . ?
C35 C34 O10 C81 -26.5(3) . . . . ?
C33 C34 O10 C81 155.4(3) . . . . ?
C34 O10 C81 C82 179.9(2) . . . . ?
O10 C81 C82 C83 57.1(4) . . . . ?
C81 C82 C83 C84 171.6(4) . . . . ?
C82 C83 C84 C85 59.7(3) . . . . ?
C34 O10 C86 C87 -160.2(9) . . . . ?
O10 C86 C87 C88 -46.2(16) . . . . ?
C86 C87 C88 C89 173.4(10) . . . . ?
C87 C88 C89 C90 175.7(10) . . . . ?
C91 C92 C93 C94 178.88(13) . . . . ?
C92 C93 C94 C95 -176.67(13) . . . . ?
C93 C94 C95 C96 -179.44(13) . . . . ?
