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#$Date: 2025-07-04 01:16:47 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/50/1575001.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_1575001
loop_
_publ_author_name
'Ohtani, Shunsuke'
'Nakagawa, Keigo'
'Akine, Shigehisa'
'Kato, Kenichi'
'Ogoshi, Tomoki'
_publ_section_title
;
 Dimerization of Pillar[5]arene: Length-Adaptive Encapsulation of
 Long-Chain Guests
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC01403D
_journal_year                    2025
_chemical_formula_moiety         C130H166O18
_chemical_formula_sum            'C130 H166 O18'
_chemical_formula_weight         2016.62
_chemical_name_common            C118H138O18(C6H14)2
_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
;
2024-12-12 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.935(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.587(9)
_cell_length_b                   20.924(14)
_cell_length_c                   22.900(15)
_cell_measurement_reflns_used    37817
_cell_measurement_temperature    143
_cell_measurement_theta_max      27.411
_cell_measurement_theta_min      3.053
_cell_volume                     6030(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      143
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'AFC10: Fixed Chi 2 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37817
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.411
_diffrn_reflns_theta_min         3.053
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         13286
_refine_ls_number_restraints     1508
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.2270
_refine_ls_R_factor_gt           0.1200
_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)+(0.0568P)²+5.0666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5683
_reflns_number_total             13286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01403d2.cif
_cod_data_source_block           BPh
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575001
_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   0.979
_shelx_estimated_absorpt_t_max   0.985
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 0.1323(9) 0.1665(3) 0.5759(3) 0.059(3) Uani 0.5 1 d D U P A -1
H1 H 0.1945 0.1582 0.6018 0.071 Uiso 0.5 1 calc R U P A -1
H2 H 0.0675 0.1588 0.5988 0.071 Uiso 0.5 1 calc R U P A -1
C2 C 0.1419(9) 0.4338(4) 0.4937(3) 0.061(3) Uani 0.5 1 d D U P A -1
H3 H 0.0832 0.4587 0.5108 0.073 Uiso 0.5 1 calc R U P A -1
H4 H 0.2097 0.4543 0.5057 0.073 Uiso 0.5 1 calc R U P A -1
C3 C 0.0999(9) 0.4188(4) 0.2381(3) 0.066(3) Uani 0.5 1 d D U P A -1
H5 H 0.1610 0.4409 0.2204 0.080 Uiso 0.5 1 calc R U P A -1
H6 H 0.0345 0.4411 0.2247 0.080 Uiso 0.5 1 calc R U P A -1
C4 C 0.0808(9) 0.1495(3) 0.1641(3) 0.055(2) Uani 0.5 1 d D U P A -1
H7 H 0.1379 0.1416 0.1358 0.066 Uiso 0.5 1 calc R U P A -1
H8 H 0.0118 0.1410 0.1442 0.066 Uiso 0.5 1 calc R U P A -1
C5 C 0.1382(6) -0.0084(3) 0.3749(3) 0.054(2) Uani 0.5 1 d D U P A -1
H9 H 0.2063 -0.0319 0.3730 0.065 Uiso 0.5 1 calc R U P A -1
H10 H 0.0806 -0.0402 0.3798 0.065 Uiso 0.5 1 calc R U P A -1
C6 C 0.1342(7) 0.2367(3) 0.5569(2) 0.045(2) Uani 0.5 1 d D U P A -1
C7 C 0.2305(7) 0.2657(4) 0.5423(2) 0.050(3) Uani 0.5 1 d D U P A -1
C8 C 0.2317(7) 0.3291(4) 0.5229(2) 0.052(3) Uani 0.5 1 d D U P A -1
H11 H 0.2976 0.3482 0.5131 0.062 Uiso 0.5 1 calc R U P A -1
C9 C 0.1392(7) 0.3651(4) 0.5175(3) 0.054(3) Uani 0.5 1 d D U P A -1
C10 C 0.0429(7) 0.3358(4) 0.5322(4) 0.056(3) Uani 0.5 1 d D U P A -1
C11 C 0.0401(7) 0.2716(4) 0.5519(4) 0.045(2) Uani 0.5 1 d D U P A -1
H12 H -0.0257 0.2525 0.5617 0.054 Uiso 0.5 1 calc R U P A -1
C12 C 0.1313(7) 0.4354(2) 0.4273(3) 0.059(3) Uani 0.5 1 d D U P A -1
C13 C 0.2210(7) 0.4326(2) 0.3915(3) 0.056(3) Uani 0.5 1 d D U P A -1
C14 C 0.2097(7) 0.4277(2) 0.3305(3) 0.056(3) Uani 0.5 1 d D U P A -1
H13 H 0.2711 0.4258 0.3070 0.067 Uiso 0.5 1 calc R U P A -1
C15 C 0.1094(7) 0.4254(4) 0.3043(3) 0.059(3) Uani 0.5 1 d D U P A -1
C16 C 0.0195(7) 0.4281(4) 0.3387(4) 0.064(3) Uani 0.5 1 d D U P A -1
C17 C 0.0312(7) 0.4331(4) 0.3996(3) 0.055(3) Uani 0.5 1 d D U P A -1
H14 H -0.0306 0.4349 0.4228 0.066 Uiso 0.5 1 calc R U P A -1
C18 C 0.0965(8) 0.3501(4) 0.2154(2) 0.058(3) Uani 0.5 1 d D U P A -1
C19 C 0.1871(7) 0.3159(4) 0.20366(19) 0.061(3) Uani 0.5 1 d D U P A -1
C20 C 0.1827(7) 0.2513(4) 0.1879(2) 0.056(2) Uani 0.5 1 d D U P A -1
H15 H 0.2464 0.2288 0.1801 0.068 Uiso 0.5 1 calc R U P A -1
C21 C 0.0847(8) 0.2197(3) 0.1837(3) 0.054(2) Uani 0.5 1 d D U P A -1
C22 C -0.0082(7) 0.2546(4) 0.1957(4) 0.055(3) Uani 0.5 1 d D U P A -1
C23 C -0.0014(7) 0.3179(4) 0.2110(4) 0.057(3) Uani 0.5 1 d D U P A -1
H16 H -0.0649 0.3407 0.2189 0.068 Uiso 0.5 1 calc R U P A -1
C24 C 0.0944(6) 0.1038(3) 0.2165(3) 0.0418(18) Uani 0.5 1 d D U P A -1
C25 C 0.1946(6) 0.0898(2) 0.2394(2) 0.0419(19) Uani 0.5 1 d D U P A -1
C26 C 0.2062(6) 0.0528(3) 0.2890(3) 0.043(2) Uani 0.5 1 d D U P A -1
H17 H 0.2757 0.0440 0.3037 0.051 Uiso 0.5 1 calc R U P A -1
C27 C 0.1196(7) 0.0282(4) 0.3178(3) 0.048(2) Uani 0.5 1 d D U P A -1
C28 C 0.0169(6) 0.0416(4) 0.2955(3) 0.047(2) Uani 0.5 1 d D U P A -1
C29 C 0.0066(6) 0.0795(4) 0.2448(3) 0.046(2) Uani 0.5 1 d D U P A -1
H18 H -0.0624 0.0887 0.2296 0.056 Uiso 0.5 1 calc R U P A -1
C30 C 0.1410(6) 0.0373(3) 0.4282(2) 0.050(2) Uani 0.5 1 d D U P A -1
C31 C 0.2353(6) 0.0579(2) 0.4547(2) 0.049(2) Uani 0.5 1 d D U P A -1
C32 C 0.2299(7) 0.0991(3) 0.5028(3) 0.049(2) Uani 0.5 1 d D U P A -1
H19 H 0.2942 0.1132 0.5209 0.059 Uiso 0.5 1 calc R U P A -1
C33 C 0.1342(7) 0.1198(4) 0.5248(4) 0.049(3) Uani 0.5 1 d D U P A -1
C34 C 0.0402(7) 0.0985(4) 0.4977(4) 0.052(3) Uani 0.5 1 d D U P A -1
C35 C 0.0437(6) 0.0576(4) 0.4498(4) 0.055(3) Uani 0.5 1 d D U P A -1
H20 H -0.0206 0.0435 0.4318 0.066 Uiso 0.5 1 calc R U P A -1
O1 O 0.3199(7) 0.2253(5) 0.5412(11) 0.058(3) Uani 0.5 1 d D U P A -1
C36 C 0.4215(8) 0.2559(6) 0.5348(12) 0.059(3) Uani 0.5 1 d D U P A -1
H21 H 0.4310 0.2895 0.5649 0.071 Uiso 0.5 1 calc R U P A -1
H22 H 0.4257 0.2761 0.4958 0.071 Uiso 0.5 1 calc R U P A -1
C37 C 0.5062(9) 0.2061(9) 0.5417(12) 0.068(4) Uani 0.5 1 d D U P A -1
H23 H 0.5761 0.2259 0.5375 0.102 Uiso 0.5 1 calc R U P A -1
H24 H 0.5015 0.1865 0.5804 0.102 Uiso 0.5 1 calc R U P A -1
H25 H 0.4962 0.1731 0.5116 0.102 Uiso 0.5 1 calc R U P A -1
O2 O -0.0476(7) 0.3742(6) 0.5269(13) 0.066(5) Uani 0.5 1 d D U P A -1
C38 C -0.1475(8) 0.3454(7) 0.5372(13) 0.065(5) Uani 0.5 1 d D U P A -1
H26 H -0.1505 0.3294 0.5779 0.078 Uiso 0.5 1 calc R U P A -1
H27 H -0.1592 0.3089 0.5103 0.078 Uiso 0.5 1 calc R U P A -1
C39 C -0.2325(8) 0.3968(8) 0.5268(11) 0.069(5) Uani 0.5 1 d D U P A -1
H28 H -0.3030 0.3786 0.5335 0.103 Uiso 0.5 1 calc R U P A -1
H29 H -0.2200 0.4325 0.5537 0.103 Uiso 0.5 1 calc R U P A -1
H30 H -0.2287 0.4122 0.4864 0.103 Uiso 0.5 1 calc R U P A -1
O3 O 0.3195(6) 0.4312(8) 0.4208(4) 0.077(4) Uani 0.5 1 d D U P A -1
C40 C 0.4122(8) 0.4343(11) 0.3864(6) 0.105(6) Uani 0.5 1 d D U P A -1
H31 H 0.4087 0.4717 0.3599 0.126 Uiso 0.5 1 calc R U P A -1
H32 H 0.4190 0.3952 0.3625 0.126 Uiso 0.5 1 calc R U P A -1
C41 C 0.5062(9) 0.4405(13) 0.4285(9) 0.182(11) Uani 0.5 1 d D U P A -1
H33 H 0.5721 0.4428 0.4063 0.273 Uiso 0.5 1 calc R U P A -1
H34 H 0.4984 0.4795 0.4518 0.273 Uiso 0.5 1 calc R U P A -1
H35 H 0.5086 0.4033 0.4544 0.273 Uiso 0.5 1 calc R U P A -1
O4 O -0.0789(6) 0.4279(7) 0.3107(4) 0.078(3) Uani 0.5 1 d D U P A -1
C42 C -0.1739(7) 0.4387(9) 0.3436(5) 0.105(5) Uani 0.5 1 d D U P A -1
H36 H -0.1842 0.4849 0.3508 0.126 Uiso 0.5 1 calc R U P A -1
H37 H -0.1699 0.4162 0.3816 0.126 Uiso 0.5 1 calc R U P A -1
C43 C -0.2810(8) 0.4073(8) 0.2989(5) 0.162(6) Uani 0.5 1 d D U P A -1
H38 H -0.3485 0.4133 0.3189 0.244 Uiso 0.5 1 calc R U P A -1
H39 H -0.2834 0.4300 0.2614 0.244 Uiso 0.5 1 calc R U P A -1
H40 H -0.2692 0.3617 0.2920 0.244 Uiso 0.5 1 calc R U P A -1
O5 O 0.2845(7) 0.3484(5) 0.2121(9) 0.080(5) Uani 0.5 1 d D U P A -1
C44 C 0.3816(8) 0.3151(10) 0.1988(17) 0.082(6) Uani 0.5 1 d D U P A -1
H41 H 0.3921 0.3146 0.1560 0.099 Uiso 0.5 1 calc R U P A -1
H42 H 0.3776 0.2703 0.2126 0.099 Uiso 0.5 1 calc R U P A -1
C45 C 0.4746(10) 0.3494(11) 0.2292(10) 0.100(6) Uani 0.5 1 d D U P A -1
H43 H 0.5411 0.3273 0.2205 0.150 Uiso 0.5 1 calc R U P A -1
H44 H 0.4784 0.3936 0.2151 0.150 Uiso 0.5 1 calc R U P A -1
H45 H 0.4639 0.3495 0.2715 0.150 Uiso 0.5 1 calc R U P A -1
O6 O -0.1025(7) 0.2197(5) 0.1913(11) 0.064(3) Uani 0.5 1 d D U P A -1
C46 C -0.1975(8) 0.2552(7) 0.2043(11) 0.083(5) Uani 0.5 1 d D U P A -1
H46 H -0.2059 0.2922 0.1777 0.100 Uiso 0.5 1 calc R U P A -1
H47 H -0.1954 0.2708 0.2451 0.100 Uiso 0.5 1 calc R U P A -1
C47 C -0.2886(9) 0.2067(8) 0.1950(10) 0.073(4) Uani 0.5 1 d D U P A -1
H48 H -0.3567 0.2274 0.2030 0.110 Uiso 0.5 1 calc R U P A -1
H49 H -0.2888 0.1916 0.1545 0.110 Uiso 0.5 1 calc R U P A -1
H50 H -0.2783 0.1704 0.2215 0.110 Uiso 0.5 1 calc R U P A -1
O7 O 0.2809(6) 0.1128(12) 0.2073(8) 0.059(4) Uani 0.5 1 d D U P A -1
C48 C 0.3833(7) 0.0926(9) 0.2248(6) 0.054(3) Uani 0.5 1 d D U P A -1
H51 H 0.3838 0.0458 0.2306 0.065 Uiso 0.5 1 calc R U P A -1
H52 H 0.4035 0.1132 0.2624 0.065 Uiso 0.5 1 calc R U P A -1
C49 C 0.4625(8) 0.1108(11) 0.1783(7) 0.069(4) Uani 0.5 1 d D U P A -1
H53 H 0.5338 0.0968 0.1905 0.104 Uiso 0.5 1 calc R U P A -1
H54 H 0.4426 0.0900 0.1414 0.104 Uiso 0.5 1 calc R U P A -1
H55 H 0.4623 0.1573 0.1730 0.104 Uiso 0.5 1 calc R U P A -1
O8 O -0.0547(7) 0.1193(11) 0.5228(8) 0.062(4) Uani 0.5 1 d D U P A -1
C50 C -0.1521(8) 0.1017(10) 0.4929(8) 0.080(5) Uani 0.5 1 d D U P A -1
H56 H -0.1621 0.0547 0.4937 0.096 Uiso 0.5 1 calc R U P A -1
H57 H -0.1512 0.1160 0.4517 0.096 Uiso 0.5 1 calc R U P A -1
C51 C -0.2405(8) 0.1350(12) 0.5258(11) 0.099(6) Uani 0.5 1 d D U P A -1
H58 H -0.3092 0.1248 0.5074 0.148 Uiso 0.5 1 calc R U P A -1
H59 H -0.2399 0.1204 0.5665 0.148 Uiso 0.5 1 calc R U P A -1
H60 H -0.2292 0.1813 0.5248 0.148 Uiso 0.5 1 calc R U P A -1
O9 O -0.0700(4) 0.0158(3) 0.3255(2) 0.0607(15) Uani 0.5 1 d . U P A -1
C52 C -0.1730(7) 0.0275(6) 0.3019(5) 0.081(3) Uani 0.5 1 d . U P A -1
H61 H -0.1793 0.0105 0.2617 0.097 Uiso 0.5 1 calc R U P A -1
H62 H -0.1882 0.0739 0.3011 0.097 Uiso 0.5 1 calc R U P A -1
C53 C -0.2492(10) -0.0069(8) 0.3420(8) 0.129(6) Uani 0.5 1 d . U P A -1
H63 H -0.3223 -0.0005 0.3278 0.194 Uiso 0.5 1 calc R U P A -1
H64 H -0.2328 -0.0527 0.3424 0.194 Uiso 0.5 1 calc R U P A -1
H65 H -0.2416 0.0103 0.3817 0.194 Uiso 0.5 1 calc R U P A -1
C54 C 0.3497(5) 0.0470(3) 0.4304(4) 0.0489(18) Uani 0.5 1 d D U P A -1
C55 C 0.4068(5) 0.1024(3) 0.4200(4) 0.086(3) Uani 0.5 1 d D U P A -1
H66 H 0.3758 0.1428 0.4279 0.104 Uiso 0.5 1 calc R U P A -1
C56 C 0.5089(5) 0.0992(3) 0.3980(4) 0.094(3) Uani 0.5 1 d D U P A -1
H67 H 0.5479 0.1373 0.3914 0.113 Uiso 0.5 1 calc R U P A -1
C57 C 0.5541(4) 0.0403(3) 0.3856(3) 0.0582(17) Uani 0.5 1 d D U P A -1
C58 C 0.4985(7) -0.0154(3) 0.3982(6) 0.069(3) Uani 0.5 1 d D U P A -1
H68 H 0.5301 -0.0558 0.3911 0.082 Uiso 0.5 1 calc R U P A -1
C59 C 0.3977(6) -0.0121(3) 0.4210(4) 0.079(3) Uani 0.5 1 d D U P A -1
H69 H 0.3608 -0.0503 0.4302 0.095 Uiso 0.5 1 calc R U P A -1
C60 C 0.6692(4) 0.0388(3) 0.3596(3) 0.0568(17) Uani 0.5 1 d D U P A -1
C61 C 0.7144(5) 0.0957(3) 0.3412(3) 0.074(2) Uani 0.5 1 d D U P A -1
H70 H 0.6753 0.1344 0.3436 0.088 Uiso 0.5 1 calc R U P A -1
C62 C 0.8166(5) 0.0964(3) 0.3192(4) 0.071(2) Uani 0.5 1 d D U P A -1
H71 H 0.8469 0.1354 0.3065 0.085 Uiso 0.5 1 calc R U P A -1
C63 C 0.8747(5) 0.0399(3) 0.3158(4) 0.0444(17) Uani 0.5 1 d D U P A -1
C64 C 0.8269(5) -0.0175(3) 0.3310(4) 0.076(3) Uani 0.5 1 d D U P A -1
H72 H 0.8628 -0.0567 0.3245 0.091 Uiso 0.5 1 calc R U P A -1
C65 C 0.7270(7) -0.0178(3) 0.3557(6) 0.071(3) Uani 0.5 1 d D U P A -1
H73 H 0.6980 -0.0565 0.3700 0.086 Uiso 0.5 1 calc R U P A -1
C66 C 1.1281(9) 0.1679(3) 0.5692(3) 0.051(3) Uani 0.5 1 d D U P A -1
H74 H 1.1967 0.1608 0.5899 0.061 Uiso 0.5 1 calc R U P A -1
H75 H 1.0706 0.1600 0.5972 0.061 Uiso 0.5 1 calc R U P A -1
C67 C 1.1100(8) 0.4348(3) 0.4865(3) 0.053(2) Uani 0.5 1 d D U P A -1
H76 H 1.0474 0.4577 0.5017 0.063 Uiso 0.5 1 calc R U P A -1
H77 H 1.1744 0.4588 0.4987 0.063 Uiso 0.5 1 calc R U P A -1
C68 C 1.0783(8) 0.4099(3) 0.2311(3) 0.054(2) Uani 0.5 1 d D U P A -1
H78 H 1.1386 0.4321 0.2127 0.065 Uiso 0.5 1 calc R U P A -1
H79 H 1.0120 0.4301 0.2163 0.065 Uiso 0.5 1 calc R U P A -1
C69 C 1.0769(9) 0.1412(3) 0.1538(3) 0.057(2) Uani 0.5 1 d D U P A -1
H80 H 1.1408 0.1327 0.1303 0.068 Uiso 0.5 1 calc R U P A -1
H81 H 1.0135 0.1315 0.1293 0.068 Uiso 0.5 1 calc R U P A -1
C70 C 1.0868(6) -0.0095(3) 0.3706(2) 0.0439(18) Uani 0.5 1 d D U P A -1
H82 H 1.1474 -0.0397 0.3696 0.053 Uiso 0.5 1 calc R U P A -1
H83 H 1.0211 -0.0348 0.3753 0.053 Uiso 0.5 1 calc R U P A -1
C71 C 1.1225(8) 0.2376(3) 0.5490(2) 0.049(2) Uani 0.5 1 d D U P A -1
C72 C 1.2157(7) 0.2707(4) 0.53550(19) 0.050(3) Uani 0.5 1 d D U P A -1
C73 C 1.2104(7) 0.3346(4) 0.5178(2) 0.054(3) Uani 0.5 1 d D U P A -1
H84 H 1.2743 0.3564 0.5088 0.065 Uiso 0.5 1 calc R U P A -1
C74 C 1.1145(7) 0.3672(4) 0.5129(3) 0.046(2) Uani 0.5 1 d D U P A -1
C75 C 1.0212(7) 0.3338(4) 0.5265(4) 0.044(2) Uani 0.5 1 d D U P A -1
C76 C 1.0249(7) 0.2691(4) 0.5445(4) 0.054(3) Uani 0.5 1 d D U P A -1
H85 H 0.9612 0.2471 0.5535 0.064 Uiso 0.5 1 calc R U P A -1
C77 C 1.1028(7) 0.4328(2) 0.4200(3) 0.046(2) Uani 0.5 1 d D U P A -1
C78 C 1.1939(7) 0.4329(2) 0.3853(3) 0.053(3) Uani 0.5 1 d D U P A -1
C79 C 1.1848(6) 0.4267(2) 0.3241(3) 0.054(3) Uani 0.5 1 d D U P A -1
H86 H 1.2471 0.4268 0.3012 0.064 Uiso 0.5 1 calc R U P A -1
C80 C 1.0860(6) 0.4202(3) 0.2969(3) 0.049(2) Uani 0.5 1 d D U P A -1
C81 C 0.9952(6) 0.4201(4) 0.3306(4) 0.053(2) Uani 0.5 1 d D U P A -1
C82 C 1.0038(7) 0.4263(4) 0.3915(4) 0.054(3) Uani 0.5 1 d D U P A -1
H87 H 0.9411 0.4261 0.4140 0.065 Uiso 0.5 1 calc R U P A -1
C83 C 1.0789(7) 0.3400(3) 0.2113(2) 0.046(2) Uani 0.5 1 d D U P A -1
C84 C 1.1711(7) 0.3094(3) 0.19581(19) 0.048(2) Uani 0.5 1 d D U P A -1
C85 C 1.1708(7) 0.2459(3) 0.1761(2) 0.047(2) Uani 0.5 1 d D U P A -1
H88 H 1.2355 0.2259 0.1657 0.057 Uiso 0.5 1 calc R U P A -1
C86 C 1.0751(7) 0.2120(3) 0.1717(3) 0.0433(18) Uani 0.5 1 d D U P A -1
C87 C 0.9806(7) 0.2431(4) 0.1875(4) 0.043(2) Uani 0.5 1 d D U P A -1
C88 C 0.9831(7) 0.3053(4) 0.2067(3) 0.049(3) Uani 0.5 1 d D U P A -1
H89 H 0.9185 0.3254 0.2172 0.059 Uiso 0.5 1 calc R U P A -1
C89 C 1.0782(7) 0.0975(3) 0.2080(3) 0.056(2) Uani 0.5 1 d D U P A -1
C90 C 1.1736(7) 0.0795(2) 0.2348(3) 0.051(2) Uani 0.5 1 d D U P A -1
C91 C 1.1737(6) 0.0451(3) 0.2862(3) 0.045(2) Uani 0.5 1 d D U P A -1
H90 H 1.2398 0.0334 0.3038 0.054 Uiso 0.5 1 calc R U P A -1
C92 C 1.0803(6) 0.0273(3) 0.3131(3) 0.0400(18) Uani 0.5 1 d D U P A -1
C93 C 0.9825(6) 0.0450(4) 0.2867(3) 0.049(2) Uani 0.5 1 d D U P A -1
C94 C 0.9840(7) 0.0801(4) 0.2342(4) 0.055(3) Uani 0.5 1 d D U P A -1
H91 H 0.9185 0.0922 0.2162 0.066 Uiso 0.5 1 calc R U P A -1
C95 C 1.1012(6) 0.0359(3) 0.4237(2) 0.0412(19) Uani 0.5 1 d D U P A -1
C96 C 1.2011(6) 0.0534(2) 0.4456(2) 0.043(2) Uani 0.5 1 d D U P A -1
C97 C 1.2077(6) 0.0953(3) 0.4931(3) 0.046(3) Uani 0.5 1 d D U P A -1
H92 H 1.2757 0.1073 0.5080 0.055 Uiso 0.5 1 calc R U P A -1
C98 C 1.1180(7) 0.1199(3) 0.5191(3) 0.043(3) Uani 0.5 1 d D U P A -1
C99 C 1.0183(7) 0.1019(4) 0.4967(4) 0.041(2) Uani 0.5 1 d D U P A -1
C100 C 1.0101(6) 0.0603(4) 0.4495(3) 0.041(2) Uani 0.5 1 d D U P A -1
H93 H 0.9420 0.0485 0.4347 0.049 Uiso 0.5 1 calc R U P A -1
O10 O 1.3123(8) 0.2387(5) 0.5470(11) 0.060(4) Uani 0.5 1 d D U P A -1
C101 C 1.4077(9) 0.2719(7) 0.5311(14) 0.071(4) Uani 0.5 1 d D U P A -1
H94 H 1.4217 0.3076 0.5586 0.085 Uiso 0.5 1 calc R U P A -1
H95 H 1.3996 0.2899 0.4912 0.085 Uiso 0.5 1 calc R U P A -1
C102 C 1.4980(10) 0.2255(9) 0.5331(14) 0.080(6) Uani 0.5 1 d D U P A -1
H96 H 1.5638 0.2473 0.5224 0.120 Uiso 0.5 1 calc R U P A -1
H97 H 1.5057 0.2081 0.5727 0.120 Uiso 0.5 1 calc R U P A -1
H98 H 1.4837 0.1905 0.5056 0.120 Uiso 0.5 1 calc R U P A -1
O11 O 0.9269(7) 0.3684(6) 0.5197(12) 0.056(3) Uani 0.5 1 d D U P A -1
C103 C 0.8299(8) 0.3361(8) 0.5296(12) 0.060(4) Uani 0.5 1 d D U P A -1
H99 H 0.8266 0.3218 0.5707 0.072 Uiso 0.5 1 calc R U P A -1
H100 H 0.8236 0.2982 0.5039 0.072 Uiso 0.5 1 calc R U P A -1
C104 C 0.7402(8) 0.3837(9) 0.5159(10) 0.062(4) Uani 0.5 1 d D U P A -1
H101 H 0.6714 0.3631 0.5223 0.092 Uiso 0.5 1 calc R U P A -1
H102 H 0.7474 0.4210 0.5417 0.092 Uiso 0.5 1 calc R U P A -1
H103 H 0.7444 0.3975 0.4752 0.092 Uiso 0.5 1 calc R U P A -1
O12 O 1.2912(6) 0.4427(7) 0.4145(3) 0.053(2) Uani 0.5 1 d D U P A -1
C105 C 1.3832(7) 0.4513(8) 0.3803(5) 0.066(3) Uani 0.5 1 d D U P A -1
H104 H 1.3713 0.4856 0.3512 0.079 Uiso 0.5 1 calc R U P A -1
H105 H 1.4003 0.4113 0.3593 0.079 Uiso 0.5 1 calc R U P A -1
C106 C 1.4737(8) 0.4692(9) 0.4220(6) 0.109(5) Uani 0.5 1 d D U P A -1
H106 H 1.5389 0.4756 0.3999 0.163 Uiso 0.5 1 calc R U P A -1
H107 H 1.4558 0.5088 0.4425 0.163 Uiso 0.5 1 calc R U P A -1
H108 H 1.4847 0.4349 0.4505 0.163 Uiso 0.5 1 calc R U P A -1
O13 O 0.8985(6) 0.4119(7) 0.3018(4) 0.066(3) Uani 0.5 1 d D U P A -1
C107 C 0.8013(7) 0.4198(7) 0.3334(6) 0.094(4) Uani 0.5 1 d D U P A -1
H109 H 0.8044 0.3963 0.3709 0.113 Uiso 0.5 1 calc R U P A -1
H110 H 0.7396 0.4043 0.3101 0.113 Uiso 0.5 1 calc R U P A -1
C108 C 0.7919(9) 0.5048(5) 0.3458(6) 0.135(5) Uani 0.5 1 d D U P A -1
H111 H 0.7271 0.5142 0.3673 0.203 Uiso 0.5 1 calc R U P A -1
H112 H 0.8540 0.5192 0.3686 0.203 Uiso 0.5 1 calc R U P A -1
H113 H 0.7896 0.5272 0.3082 0.203 Uiso 0.5 1 calc R U P A -1
O14 O 1.2667(7) 0.3430(5) 0.2056(9) 0.056(3) Uani 0.5 1 d D U P A -1
C109 C 1.3659(8) 0.3089(9) 0.2006(15) 0.063(4) Uani 0.5 1 d D U P A -1
H114 H 1.3751 0.2943 0.1599 0.076 Uiso 0.5 1 calc R U P A -1
H115 H 1.3660 0.2710 0.2264 0.076 Uiso 0.5 1 calc R U P A -1
C110 C 1.4565(8) 0.3542(10) 0.2183(8) 0.065(4) Uani 0.5 1 d D U P A -1
H116 H 1.5246 0.3318 0.2152 0.098 Uiso 0.5 1 calc R U P A -1
H117 H 1.4560 0.3914 0.1924 0.098 Uiso 0.5 1 calc R U P A -1
H118 H 1.4470 0.3682 0.2587 0.098 Uiso 0.5 1 calc R U P A -1
O15 O 0.8892(7) 0.2054(6) 0.1828(12) 0.064(3) Uani 0.5 1 d D U P A -1
C111 C 0.7919(8) 0.2377(6) 0.1974(8) 0.049(2) Uani 0.5 1 d D U P A -1
H119 H 0.7768 0.2730 0.1697 0.058 Uiso 0.5 1 calc R U P A -1
H120 H 0.7962 0.2553 0.2375 0.058 Uiso 0.5 1 calc R U P A -1
C112 C 0.7056(9) 0.1853(8) 0.1927(13) 0.086(5) Uani 0.5 1 d D U P A -1
H121 H 0.6364 0.2037 0.2021 0.129 Uiso 0.5 1 calc R U P A -1
H122 H 0.7033 0.1683 0.1528 0.129 Uiso 0.5 1 calc R U P A -1
H123 H 0.7225 0.1508 0.2202 0.129 Uiso 0.5 1 calc R U P A -1
O16 O 1.2654(7) 0.1004(13) 0.2064(8) 0.066(4) Uani 0.5 1 d D U P A -1
C113 C 1.3645(8) 0.0913(13) 0.2345(8) 0.091(6) Uani 0.5 1 d D U P A -1
H124 H 1.3734 0.0457 0.2452 0.110 Uiso 0.5 1 calc R U P A -1
H125 H 1.3685 0.1171 0.2707 0.110 Uiso 0.5 1 calc R U P A -1
C114 C 1.4521(10) 0.1114(16) 0.1933(9) 0.132(10) Uani 0.5 1 d D U P A -1
H126 H 1.5214 0.1052 0.2125 0.198 Uiso 0.5 1 calc R U P A -1
H127 H 1.4480 0.0854 0.1577 0.198 Uiso 0.5 1 calc R U P A -1
H128 H 1.4431 0.1566 0.1831 0.198 Uiso 0.5 1 calc R U P A -1
O17 O 0.9312(7) 0.1319(11) 0.5227(7) 0.053(3) Uani 0.5 1 d D U P A -1
C115 C 0.8273(7) 0.1165(8) 0.4993(7) 0.056(3) Uani 0.5 1 d D U P A -1
H129 H 0.8141 0.0700 0.5016 0.067 Uiso 0.5 1 calc R U P A -1
H130 H 0.8210 0.1300 0.4579 0.067 Uiso 0.5 1 calc R U P A -1
C116 C 0.7488(9) 0.1531(12) 0.5367(11) 0.087(5) Uani 0.5 1 d D U P A -1
H131 H 0.6762 0.1445 0.5227 0.130 Uiso 0.5 1 calc R U P A -1
H132 H 0.7564 0.1393 0.5774 0.130 Uiso 0.5 1 calc R U P A -1
H133 H 0.7632 0.1990 0.5339 0.130 Uiso 0.5 1 calc R U P A -1
O18 O 1.2899(4) 0.0280(3) 0.4186(2) 0.0551(15) Uani 0.5 1 d . U P A -1
C117 C 1.3925(7) 0.0338(6) 0.4495(4) 0.072(3) Uani 0.5 1 d . U P A -1
H134 H 1.3876 0.0166 0.4896 0.086 Uiso 0.5 1 calc R U P A -1
H135 H 1.4146 0.0791 0.4518 0.086 Uiso 0.5 1 calc R U P A -1
C118 C 1.4729(9) -0.0054(6) 0.4137(7) 0.093(5) Uani 0.5 1 d . U P A -1
H136 H 1.5432 -0.0030 0.4326 0.140 Uiso 0.5 1 calc R U P A -1
H137 H 1.4497 -0.0501 0.4118 0.140 Uiso 0.5 1 calc R U P A -1
H138 H 1.4766 0.0122 0.3741 0.140 Uiso 0.5 1 calc R U P A -1
C119 C -0.2365(10) 0.2371(8) 0.3753(6) 0.180(7) Uani 0.5 1 d D U P B -1
H139 H -0.2861 0.2711 0.3858 0.271 Uiso 0.5 1 calc R U P B -1
H140 H -0.2519 0.2229 0.3352 0.271 Uiso 0.5 1 calc R U P B -1
H141 H -0.2445 0.2010 0.4021 0.271 Uiso 0.5 1 calc R U P B -1
C120 C -0.1239(12) 0.2620(11) 0.3794(13) 0.221(10) Uani 0.5 1 d D U P B -1
H142 H -0.1196 0.2996 0.3533 0.265 Uiso 0.5 1 calc R U P B -1
H143 H -0.1122 0.2778 0.4197 0.265 Uiso 0.5 1 calc R U P B -1
C121 C -0.0355(12) 0.2206(10) 0.3658(12) 0.153(7) Uani 0.5 1 d D U P B -1
H144 H -0.0441 0.2054 0.3251 0.183 Uiso 0.5 1 calc R U P B -1
H145 H -0.0379 0.1827 0.3917 0.183 Uiso 0.5 1 calc R U P B -1
C122 C 0.0745(11) 0.2528(8) 0.3729(9) 0.128(5) Uani 0.5 1 d D U P B -1
H146 H 0.0741 0.2925 0.3493 0.153 Uiso 0.5 1 calc R U P B -1
H147 H 0.0841 0.2655 0.4143 0.153 Uiso 0.5 1 calc R U P B -1
C123 C 0.1640(12) 0.2157(8) 0.3566(9) 0.140(6) Uani 0.5 1 d D U P B -1
H148 H 0.1514 0.1999 0.3163 0.168 Uiso 0.5 1 calc R U P B -1
H149 H 0.1679 0.1778 0.3825 0.168 Uiso 0.5 1 calc R U P B -1
C124 C 0.2723(11) 0.2494(7) 0.3588(8) 0.126(5) Uani 0.5 1 d D U P B -1
H150 H 0.3277 0.2195 0.3468 0.188 Uiso 0.5 1 calc R U P B -1
H151 H 0.2709 0.2862 0.3323 0.188 Uiso 0.5 1 calc R U P B -1
H152 H 0.2874 0.2641 0.3987 0.188 Uiso 0.5 1 calc R U P B -1
C125 C 0.9479(11) 0.2434(9) 0.3780(13) 0.118(5) Uani 0.5 1 d D U P C -1
H153 H 0.8882 0.2196 0.3606 0.176 Uiso 0.5 1 calc R U P C -1
H154 H 0.9466 0.2391 0.4206 0.176 Uiso 0.5 1 calc R U P C -1
H155 H 0.9419 0.2886 0.3674 0.176 Uiso 0.5 1 calc R U P C -1
C126 C 1.0501(10) 0.2171(8) 0.3558(7) 0.117(4) Uani 0.5 1 d D U P C -1
H156 H 1.0530 0.1711 0.3657 0.140 Uiso 0.5 1 calc R U P C -1
H157 H 1.0483 0.2204 0.3127 0.140 Uiso 0.5 1 calc R U P C -1
C127 C 1.1455(9) 0.2458(8) 0.3764(7) 0.104(4) Uani 0.5 1 d D U P C -1
H158 H 1.1480 0.2420 0.4195 0.125 Uiso 0.5 1 calc R U P C -1
H159 H 1.1425 0.2919 0.3669 0.125 Uiso 0.5 1 calc R U P C -1
C128 C 1.2493(10) 0.2187(9) 0.3526(9) 0.129(6) Uani 0.5 1 d D U P C -1
H160 H 1.2521 0.1726 0.3621 0.155 Uiso 0.5 1 calc R U P C -1
H161 H 1.2466 0.2225 0.3095 0.155 Uiso 0.5 1 calc R U P C -1
C129 C 1.3458(11) 0.2473(11) 0.3731(8) 0.199(9) Uani 0.5 1 d D U P C -1
H162 H 1.3449 0.2446 0.4162 0.239 Uiso 0.5 1 calc R U P C -1
H163 H 1.3407 0.2933 0.3632 0.239 Uiso 0.5 1 calc R U P C -1
C130 C 1.4510(10) 0.2267(8) 0.3557(6) 0.152(6) Uani 0.5 1 d D U P C -1
H164 H 1.5049 0.2533 0.3753 0.228 Uiso 0.5 1 calc R U P C -1
H165 H 1.4617 0.1819 0.3668 0.228 Uiso 0.5 1 calc R U P C -1
H166 H 1.4574 0.2311 0.3133 0.228 Uiso 0.5 1 calc R U P C -1
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
C33 C1 C6 113.3(5) . . ?
C33 C1 H1 108.9 . . ?
C6 C1 H1 108.9 . . ?
C33 C1 H2 108.9 . . ?
C6 C1 H2 108.9 . . ?
H1 C1 H2 107.7 . . ?
C12 C2 C9 111.9(5) . . ?
C12 C2 H3 109.2 . . ?
C9 C2 H3 109.2 . . ?
C12 C2 H4 109.2 . . ?
C9 C2 H4 109.2 . . ?
H3 C2 H4 107.9 . . ?
C15 C3 C18 115.1(5) . . ?
C15 C3 H5 108.5 . . ?
C18 C3 H5 108.5 . . ?
C15 C3 H6 108.5 . . ?
C18 C3 H6 108.5 . . ?
H5 C3 H6 107.5 . . ?
C21 C4 C24 111.3(5) . . ?
C21 C4 H7 109.4 . . ?
C24 C4 H7 109.4 . . ?
C21 C4 H8 109.4 . . ?
C24 C4 H8 109.4 . . ?
H7 C4 H8 108.0 . . ?
C27 C5 C30 111.4(5) . . ?
C27 C5 H9 109.3 . . ?
C30 C5 H9 109.3 . . ?
C27 C5 H10 109.3 . . ?
C30 C5 H10 109.3 . . ?
H9 C5 H10 108.0 . . ?
C11 C6 C7 119.4(5) . . ?
C11 C6 C1 120.5(5) . . ?
C7 C6 C1 120.0(5) . . ?
C8 C7 C6 120.0(5) . . ?
C8 C7 O1 123.5(5) . . ?
C6 C7 O1 116.0(5) . . ?
C9 C8 C7 121.9(5) . . ?
C9 C8 H11 119.0 . . ?
C7 C8 H11 119.0 . . ?
C8 C9 C10 117.8(5) . . ?
C8 C9 C2 121.0(5) . . ?
C10 C9 C2 121.2(6) . . ?
O2 C10 C9 115.6(5) . . ?
O2 C10 C11 123.2(5) . . ?
C9 C10 C11 121.2(5) . . ?
C6 C11 C10 119.8(5) . . ?
C6 C11 H12 120.1 . . ?
C10 C11 H12 120.1 . . ?
C17 C12 C13 117.4(5) . . ?
C17 C12 C2 120.9(5) . . ?
C13 C12 C2 121.4(6) . . ?
O3 C13 C14 123.3(6) . . ?
O3 C13 C12 115.8(5) . . ?
C14 C13 C12 120.8(6) . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H13 119.7 . . ?
C13 C14 H13 119.7 . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 C3 119.2(5) . . ?
C16 C15 C3 121.0(6) . . ?
O4 C16 C15 117.9(6) . . ?
O4 C16 C17 122.5(5) . . ?
C15 C16 C17 119.5(6) . . ?
C12 C17 C16 122.0(5) . . ?
C12 C17 H14 119.0 . . ?
C16 C17 H14 119.0 . . ?
C19 C18 C23 117.7(5) . . ?
C19 C18 C3 122.4(6) . . ?
C23 C18 C3 119.6(5) . . ?
C18 C19 C20 121.5(6) . . ?
C18 C19 O5 116.3(5) . . ?
C20 C19 O5 122.0(5) . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H15 119.8 . . ?
C21 C20 H15 119.8 . . ?
C20 C21 C22 118.3(5) . . ?
C20 C21 C4 119.7(5) . . ?
C22 C21 C4 121.9(5) . . ?
C23 C22 O6 124.9(5) . . ?
C23 C22 C21 120.1(6) . . ?
O6 C22 C21 115.0(6) . . ?
C22 C23 C18 122.1(5) . . ?
C22 C23 H16 119.0 . . ?
C18 C23 H16 119.0 . . ?
C29 C24 C25 118.1(5) . . ?
C29 C24 C4 120.8(5) . . ?
C25 C24 C4 120.9(5) . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 O7 123.4(5) . . ?
C24 C25 O7 115.7(4) . . ?
C25 C26 C27 121.9(6) . . ?
C25 C26 H17 119.1 . . ?
C27 C26 H17 119.1 . . ?
C26 C27 C28 118.5(5) . . ?
C26 C27 C5 118.9(6) . . ?
C28 C27 C5 122.4(6) . . ?
O9 C28 C27 117.5(6) . . ?
O9 C28 C29 123.7(7) . . ?
C27 C28 C29 118.8(5) . . ?
C24 C29 C28 121.9(6) . . ?
C24 C29 H18 119.1 . . ?
C28 C29 H18 119.1 . . ?
C31 C30 C35 119.8(5) . . ?
C31 C30 C5 122.9(6) . . ?
C35 C30 C5 117.3(6) . . ?
C30 C31 C32 118.8(5) . . ?
C30 C31 C54 125.5(5) . . ?
C32 C31 C54 115.1(6) . . ?
C33 C32 C31 122.2(6) . . ?
C33 C32 H19 118.9 . . ?
C31 C32 H19 118.9 . . ?
C32 C33 C34 118.3(5) . . ?
C32 C33 C1 120.3(5) . . ?
C34 C33 C1 121.4(5) . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 O8 123.5(6) . . ?
C33 C34 O8 116.0(5) . . ?
C34 C35 C30 120.4(6) . . ?
C34 C35 H20 119.8 . . ?
C30 C35 H20 119.8 . . ?
C7 O1 C36 116.4(7) . . ?
O1 C36 C37 108.1(7) . . ?
O1 C36 H21 110.1 . . ?
C37 C36 H21 110.1 . . ?
O1 C36 H22 110.1 . . ?
C37 C36 H22 110.1 . . ?
H21 C36 H22 108.4 . . ?
C36 C37 H23 109.5 . . ?
C36 C37 H24 109.5 . . ?
H23 C37 H24 109.5 . . ?
C36 C37 H25 109.5 . . ?
H23 C37 H25 109.5 . . ?
H24 C37 H25 109.5 . . ?
C10 O2 C38 117.7(5) . . ?
O2 C38 C39 107.1(6) . . ?
O2 C38 H26 110.3 . . ?
C39 C38 H26 110.3 . . ?
O2 C38 H27 110.3 . . ?
C39 C38 H27 110.3 . . ?
H26 C38 H27 108.6 . . ?
C38 C39 H28 109.5 . . ?
C38 C39 H29 109.5 . . ?
H28 C39 H29 109.5 . . ?
C38 C39 H30 109.5 . . ?
H28 C39 H30 109.5 . . ?
H29 C39 H30 109.5 . . ?
C13 O3 C40 117.5(6) . . ?
O3 C40 C41 106.9(7) . . ?
O3 C40 H31 110.4 . . ?
C41 C40 H31 110.4 . . ?
O3 C40 H32 110.4 . . ?
C41 C40 H32 110.4 . . ?
H31 C40 H32 108.6 . . ?
C40 C41 H33 109.5 . . ?
C40 C41 H34 109.5 . . ?
H33 C41 H34 109.5 . . ?
C40 C41 H35 109.5 . . ?
H33 C41 H35 109.5 . . ?
H34 C41 H35 109.5 . . ?
C16 O4 C42 120.2(6) . . ?
O4 C42 C43 105.4(8) . . ?
O4 C42 H36 110.7 . . ?
C43 C42 H36 110.7 . . ?
O4 C42 H37 110.7 . . ?
C43 C42 H37 110.7 . . ?
H36 C42 H37 108.8 . . ?
C42 C43 H38 109.5 . . ?
C42 C43 H39 109.5 . . ?
H38 C43 H39 109.5 . . ?
C42 C43 H40 109.5 . . ?
H38 C43 H40 109.5 . . ?
H39 C43 H40 109.5 . . ?
C19 O5 C44 118.4(6) . . ?
O5 C44 C45 108.7(7) . . ?
O5 C44 H41 109.9 . . ?
C45 C44 H41 109.9 . . ?
O5 C44 H42 109.9 . . ?
C45 C44 H42 109.9 . . ?
H41 C44 H42 108.3 . . ?
C44 C45 H43 109.5 . . ?
C44 C45 H44 109.5 . . ?
H43 C45 H44 109.5 . . ?
C44 C45 H45 109.5 . . ?
H43 C45 H45 109.5 . . ?
H44 C45 H45 109.5 . . ?
C22 O6 C46 115.0(6) . . ?
O6 C46 C47 104.4(7) . . ?
O6 C46 H46 110.9 . . ?
C47 C46 H46 110.9 . . ?
O6 C46 H47 110.9 . . ?
C47 C46 H47 110.9 . . ?
H46 C46 H47 108.9 . . ?
C46 C47 H48 109.5 . . ?
C46 C47 H49 109.5 . . ?
H48 C47 H49 109.5 . . ?
C46 C47 H50 109.5 . . ?
H48 C47 H50 109.5 . . ?
H49 C47 H50 109.5 . . ?
C25 O7 C48 117.3(6) . . ?
O7 C48 C49 109.4(6) . . ?
O7 C48 H51 109.8 . . ?
C49 C48 H51 109.8 . . ?
O7 C48 H52 109.8 . . ?
C49 C48 H52 109.8 . . ?
H51 C48 H52 108.2 . . ?
C48 C49 H53 109.5 . . ?
C48 C49 H54 109.5 . . ?
H53 C49 H54 109.5 . . ?
C48 C49 H55 109.5 . . ?
H53 C49 H55 109.5 . . ?
H54 C49 H55 109.5 . . ?
C34 O8 C50 116.6(6) . . ?
O8 C50 C51 105.6(6) . . ?
O8 C50 H56 110.6 . . ?
C51 C50 H56 110.6 . . ?
O8 C50 H57 110.6 . . ?
C51 C50 H57 110.6 . . ?
H56 C50 H57 108.7 . . ?
C50 C51 H58 109.5 . . ?
C50 C51 H59 109.5 . . ?
H58 C51 H59 109.5 . . ?
C50 C51 H60 109.5 . . ?
H58 C51 H60 109.5 . . ?
H59 C51 H60 109.5 . . ?
C28 O9 C52 117.5(7) . . ?
O9 C52 C53 105.7(9) . . ?
O9 C52 H61 110.6 . . ?
C53 C52 H61 110.6 . . ?
O9 C52 H62 110.6 . . ?
C53 C52 H62 110.6 . . ?
H61 C52 H62 108.7 . . ?
C52 C53 H63 109.5 . . ?
C52 C53 H64 109.5 . . ?
H63 C53 H64 109.5 . . ?
C52 C53 H65 109.5 . . ?
H63 C53 H65 109.5 . . ?
H64 C53 H65 109.5 . . ?
C55 C54 C59 119.2(3) . . ?
C55 C54 C31 114.8(5) . . ?
C59 C54 C31 125.9(5) . . ?
C54 C55 C56 120.5(3) . . ?
C54 C55 H66 119.8 . . ?
C56 C55 H66 119.8 . . ?
C57 C56 C55 120.1(3) . . ?
C57 C56 H67 120.0 . . ?
C55 C56 H67 120.0 . . ?
C56 C57 C58 119.4(3) . . ?
C56 C57 C60 118.5(5) . . ?
C58 C57 C60 122.1(5) . . ?
C59 C58 C57 120.3(3) . . ?
C59 C58 H68 119.8 . . ?
C57 C58 H68 119.8 . . ?
C58 C59 C54 120.3(3) . . ?
C58 C59 H69 119.8 . . ?
C54 C59 H69 119.8 . . ?
C61 C60 C65 119.5(3) . . ?
C61 C60 C57 118.8(5) . . ?
C65 C60 C57 121.7(5) . . ?
C60 C61 C62 120.4(3) . . ?
C60 C61 H70 119.8 . . ?
C62 C61 H70 119.8 . . ?
C61 C62 C63 120.2(3) . . ?
C61 C62 H71 119.9 . . ?
C63 C62 H71 119.9 . . ?
C64 C63 C62 119.2(3) . . ?
C64 C63 C93 124.3(5) . . ?
C62 C63 C93 115.9(5) . . ?
C65 C64 C63 120.4(3) . . ?
C65 C64 H72 119.8 . . ?
C63 C64 H72 119.8 . . ?
C64 C65 C60 120.0(3) . . ?
C64 C65 H73 120.0 . . ?
C60 C65 H73 120.0 . . ?
C98 C66 C71 113.4(5) . . ?
C98 C66 H74 108.9 . . ?
C71 C66 H74 108.9 . . ?
C98 C66 H75 108.9 . . ?
C71 C66 H75 108.9 . . ?
H74 C66 H75 107.7 . . ?
C77 C67 C74 111.7(4) . . ?
C77 C67 H76 109.3 . . ?
C74 C67 H76 109.3 . . ?
C77 C67 H77 109.3 . . ?
C74 C67 H77 109.3 . . ?
H76 C67 H77 107.9 . . ?
C80 C68 C83 115.4(5) . . ?
C80 C68 H78 108.4 . . ?
C83 C68 H78 108.4 . . ?
C80 C68 H79 108.4 . . ?
C83 C68 H79 108.4 . . ?
H78 C68 H79 107.5 . . ?
C86 C69 C89 110.9(5) . . ?
C86 C69 H80 109.5 . . ?
C89 C69 H80 109.5 . . ?
C86 C69 H81 109.5 . . ?
C89 C69 H81 109.5 . . ?
H80 C69 H81 108.0 . . ?
C92 C70 C95 111.8(4) . . ?
C92 C70 H82 109.3 . . ?
C95 C70 H82 109.3 . . ?
C92 C70 H83 109.3 . . ?
C95 C70 H83 109.3 . . ?
H82 C70 H83 107.9 . . ?
C76 C71 C72 119.4(5) . . ?
C76 C71 C66 120.5(5) . . ?
C72 C71 C66 120.1(5) . . ?
C73 C72 C71 120.0(5) . . ?
C73 C72 O10 123.0(5) . . ?
C71 C72 O10 116.6(5) . . ?
C74 C73 C72 122.0(5) . . ?
C74 C73 H84 119.0 . . ?
C72 C73 H84 119.0 . . ?
C73 C74 C75 117.7(5) . . ?
C73 C74 C67 120.6(5) . . ?
C75 C74 C67 121.3(6) . . ?
O11 C75 C74 115.4(5) . . ?
O11 C75 C76 123.5(5) . . ?
C74 C75 C76 121.1(5) . . ?
C71 C76 C75 119.8(5) . . ?
C71 C76 H85 120.1 . . ?
C75 C76 H85 120.1 . . ?
C82 C77 C78 117.6(5) . . ?
C82 C77 C67 120.3(5) . . ?
C78 C77 C67 122.0(6) . . ?
O12 C78 C77 116.4(5) . . ?
O12 C78 C79 123.0(5) . . ?
C77 C78 C79 120.5(6) . . ?
C80 C79 C78 120.8(5) . . ?
C80 C79 H86 119.6 . . ?
C78 C79 H86 119.6 . . ?
C79 C80 C81 119.3(5) . . ?
C79 C80 C68 120.0(5) . . ?
C81 C80 C68 120.6(6) . . ?
O13 C81 C80 117.4(5) . . ?
O13 C81 C82 122.5(5) . . ?
C80 C81 C82 120.1(6) . . ?
C81 C82 C77 121.6(5) . . ?
C81 C82 H87 119.2 . . ?
C77 C82 H87 119.2 . . ?
C84 C83 C88 117.6(5) . . ?
C84 C83 C68 121.9(6) . . ?
C88 C83 C68 120.4(5) . . ?
C83 C84 C85 121.7(5) . . ?
C83 C84 O14 116.6(5) . . ?
C85 C84 O14 121.5(5) . . ?
C86 C85 C84 120.1(5) . . ?
C86 C85 H88 120.0 . . ?
C84 C85 H88 120.0 . . ?
C85 C86 C87 118.4(5) . . ?
C85 C86 C69 119.4(5) . . ?
C87 C86 C69 122.0(5) . . ?
C88 C87 O15 125.0(5) . . ?
C88 C87 C86 120.4(5) . . ?
O15 C87 C86 114.7(5) . . ?
C87 C88 C83 121.8(5) . . ?
C87 C88 H89 119.1 . . ?
C83 C88 H89 119.1 . . ?
C94 C89 C90 118.5(5) . . ?
C94 C89 C69 120.4(5) . . ?
C90 C89 C69 120.8(5) . . ?
C91 C90 C89 120.4(5) . . ?
C91 C90 O16 124.6(5) . . ?
C89 C90 O16 115.0(5) . . ?
C90 C91 C92 121.9(6) . . ?
C90 C91 H90 119.0 . . ?
C92 C91 H90 119.0 . . ?
C91 C92 C93 118.6(5) . . ?
C91 C92 C70 118.9(6) . . ?
C93 C92 C70 122.4(6) . . ?
C94 C93 C92 118.6(5) . . ?
C94 C93 C63 115.7(6) . . ?
C92 C93 C63 124.7(6) . . ?
C89 C94 C93 122.0(6) . . ?
C89 C94 H91 119.0 . . ?
C93 C94 H91 119.0 . . ?
C100 C95 C96 119.6(4) . . ?
C100 C95 C70 118.1(6) . . ?
C96 C95 C70 122.4(5) . . ?
O18 C96 C95 117.8(5) . . ?
O18 C96 C97 123.2(6) . . ?
C95 C96 C97 119.0(5) . . ?
C98 C97 C96 121.9(6) . . ?
C98 C97 H92 119.0 . . ?
C96 C97 H92 119.0 . . ?
C97 C98 C99 118.4(5) . . ?
C97 C98 C66 120.5(5) . . ?
C99 C98 C66 121.1(5) . . ?
C100 C99 C98 120.5(5) . . ?
C100 C99 O17 124.2(5) . . ?
C98 C99 O17 115.2(5) . . ?
C99 C100 C95 120.5(6) . . ?
C99 C100 H93 119.7 . . ?
C95 C100 H93 119.7 . . ?
C72 O10 C101 116.4(7) . . ?
O10 C101 C102 108.3(7) . . ?
O10 C101 H94 110.0 . . ?
C102 C101 H94 110.0 . . ?
O10 C101 H95 110.0 . . ?
C102 C101 H95 110.0 . . ?
H94 C101 H95 108.4 . . ?
C101 C102 H96 109.5 . . ?
C101 C102 H97 109.5 . . ?
H96 C102 H97 109.5 . . ?
C101 C102 H98 109.5 . . ?
H96 C102 H98 109.5 . . ?
H97 C102 H98 109.5 . . ?
C75 O11 C103 117.9(5) . . ?
O11 C103 C104 107.0(6) . . ?
O11 C103 H99 110.3 . . ?
C104 C103 H99 110.3 . . ?
O11 C103 H100 110.3 . . ?
C104 C103 H100 110.3 . . ?
H99 C103 H100 108.6 . . ?
C103 C104 H101 109.5 . . ?
C103 C104 H102 109.5 . . ?
H101 C104 H102 109.5 . . ?
C103 C104 H103 109.5 . . ?
H101 C104 H103 109.5 . . ?
H102 C104 H103 109.5 . . ?
C78 O12 C105 118.0(5) . . ?
O12 C105 C106 107.1(6) . . ?
O12 C105 H104 110.3 . . ?
C106 C105 H104 110.3 . . ?
O12 C105 H105 110.3 . . ?
C106 C105 H105 110.3 . . ?
H104 C105 H105 108.6 . . ?
C105 C106 H106 109.5 . . ?
C105 C106 H107 109.5 . . ?
H106 C106 H107 109.5 . . ?
C105 C106 H108 109.5 . . ?
H106 C106 H108 109.5 . . ?
H107 C106 H108 109.5 . . ?
C81 O13 C107 119.6(6) . . ?
O13 C107 C108 104.5(8) . . ?
O13 C107 H109 110.9 . . ?
C108 C107 H109 110.9 . . ?
O13 C107 H110 110.9 . . ?
C108 C107 H110 110.9 . . ?
H109 C107 H110 108.9 . . ?
C107 C108 H111 109.5 . . ?
C107 C108 H112 109.5 . . ?
H111 C108 H112 109.5 . . ?
C107 C108 H113 109.5 . . ?
H111 C108 H113 109.5 . . ?
H112 C108 H113 109.5 . . ?
C84 O14 C109 118.5(6) . . ?
O14 C109 C110 108.3(7) . . ?
O14 C109 H114 110.0 . . ?
C110 C109 H114 110.0 . . ?
O14 C109 H115 110.0 . . ?
C110 C109 H115 110.0 . . ?
H114 C109 H115 108.4 . . ?
C109 C110 H116 109.5 . . ?
C109 C110 H117 109.5 . . ?
H116 C110 H117 109.5 . . ?
C109 C110 H118 109.5 . . ?
H116 C110 H118 109.5 . . ?
H117 C110 H118 109.5 . . ?
C87 O15 C111 114.8(6) . . ?
O15 C111 C112 104.5(6) . . ?
O15 C111 H119 110.9 . . ?
C112 C111 H119 110.9 . . ?
O15 C111 H120 110.9 . . ?
C112 C111 H120 110.9 . . ?
H119 C111 H120 108.9 . . ?
C111 C112 H121 109.5 . . ?
C111 C112 H122 109.5 . . ?
H121 C112 H122 109.5 . . ?
C111 C112 H123 109.5 . . ?
H121 C112 H123 109.5 . . ?
H122 C112 H123 109.5 . . ?
C90 O16 C113 118.5(6) . . ?
O16 C113 C114 108.9(7) . . ?
O16 C113 H124 109.9 . . ?
C114 C113 H124 109.9 . . ?
O16 C113 H125 109.9 . . ?
C114 C113 H125 109.9 . . ?
H124 C113 H125 108.3 . . ?
C113 C114 H126 109.5 . . ?
C113 C114 H127 109.5 . . ?
H126 C114 H127 109.5 . . ?
C113 C114 H128 109.5 . . ?
H126 C114 H128 109.5 . . ?
H127 C114 H128 109.5 . . ?
C99 O17 C115 116.9(6) . . ?
O17 C115 C116 105.8(6) . . ?
O17 C115 H129 110.6 . . ?
C116 C115 H129 110.6 . . ?
O17 C115 H130 110.6 . . ?
C116 C115 H130 110.6 . . ?
H129 C115 H130 108.7 . . ?
C115 C116 H131 109.5 . . ?
C115 C116 H132 109.5 . . ?
H131 C116 H132 109.5 . . ?
C115 C116 H133 109.5 . . ?
H131 C116 H133 109.5 . . ?
H132 C116 H133 109.5 . . ?
C96 O18 C117 117.5(6) . . ?
O18 C117 C118 106.2(9) . . ?
O18 C117 H134 110.5 . . ?
C118 C117 H134 110.5 . . ?
O18 C117 H135 110.5 . . ?
C118 C117 H135 110.5 . . ?
H134 C117 H135 108.7 . . ?
C117 C118 H136 109.5 . . ?
C117 C118 H137 109.5 . . ?
H136 C118 H137 109.5 . . ?
C117 C118 H138 109.5 . . ?
H136 C118 H138 109.5 . . ?
H137 C118 H138 109.5 . . ?
C120 C119 H139 109.5 . . ?
C120 C119 H140 109.5 . . ?
H139 C119 H140 109.5 . . ?
C120 C119 H141 109.5 . . ?
H139 C119 H141 109.5 . . ?
H140 C119 H141 109.5 . . ?
C121 C120 C119 120.1(16) . . ?
C121 C120 H142 107.3 . . ?
C119 C120 H142 107.3 . . ?
C121 C120 H143 107.3 . . ?
C119 C120 H143 107.3 . . ?
H142 C120 H143 106.9 . . ?
C120 C121 C122 113.9(15) . . ?
C120 C121 H144 108.8 . . ?
C122 C121 H144 108.8 . . ?
C120 C121 H145 108.8 . . ?
C122 C121 H145 108.8 . . ?
H144 C121 H145 107.7 . . ?
C123 C122 C121 116.4(13) . . ?
C123 C122 H146 108.2 . . ?
C121 C122 H146 108.2 . . ?
C123 C122 H147 108.2 . . ?
C121 C122 H147 108.2 . . ?
H146 C122 H147 107.3 . . ?
C122 C123 C124 116.5(13) . . ?
C122 C123 H148 108.2 . . ?
C124 C123 H148 108.2 . . ?
C122 C123 H149 108.2 . . ?
C124 C123 H149 108.2 . . ?
H148 C123 H149 107.3 . . ?
C123 C124 H150 109.5 . . ?
C123 C124 H151 109.5 . . ?
H150 C124 H151 109.5 . . ?
C123 C124 H152 109.5 . . ?
H150 C124 H152 109.5 . . ?
H151 C124 H152 109.5 . . ?
C126 C125 H153 109.5 . . ?
C126 C125 H154 109.5 . . ?
H153 C125 H154 109.5 . . ?
C126 C125 H155 109.5 . . ?
H153 C125 H155 109.5 . . ?
H154 C125 H155 109.5 . . ?
C127 C126 C125 117.5(13) . . ?
C127 C126 H156 107.9 . . ?
C125 C126 H156 107.9 . . ?
C127 C126 H157 107.9 . . ?
C125 C126 H157 107.9 . . ?
H156 C126 H157 107.2 . . ?
C126 C127 C128 116.7(12) . . ?
C126 C127 H158 108.1 . . ?
C128 C127 H158 108.1 . . ?
C126 C127 H159 108.1 . . ?
C128 C127 H159 108.1 . . ?
H158 C127 H159 107.3 . . ?
C129 C128 C127 117.0(13) . . ?
C129 C128 H160 108.0 . . ?
C127 C128 H160 108.0 . . ?
C129 C128 H161 108.0 . . ?
C127 C128 H161 108.0 . . ?
H160 C128 H161 107.3 . . ?
C128 C129 C130 124.0(14) . . ?
C128 C129 H162 106.3 . . ?
C130 C129 H162 106.3 . . ?
C128 C129 H163 106.3 . . ?
C130 C129 H163 106.3 . . ?
H162 C129 H163 106.4 . . ?
C129 C130 H164 109.5 . . ?
C129 C130 H165 109.5 . . ?
H164 C130 H165 109.5 . . ?
C129 C130 H166 109.5 . . ?
H164 C130 H166 109.5 . . ?
H165 C130 H166 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 C33 1.527(6) . ?
C1 C6 1.532(6) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C12 1.525(7) . ?
C2 C9 1.538(6) . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C15 1.525(6) . ?
C3 C18 1.530(7) . ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 C21 1.536(7) . ?
C4 C24 1.541(6) . ?
C4 H7 0.9900 . ?
C4 H8 0.9900 . ?
C5 C27 1.529(6) . ?
C5 C30 1.550(6) . ?
C5 H9 0.9900 . ?
C5 H10 0.9900 . ?
C6 C11 1.394(6) . ?
C6 C7 1.402(6) . ?
C7 C8 1.399(6) . ?
C7 O1 1.408(6) . ?
C8 C9 1.391(7) . ?
C8 H11 0.9500 . ?
C9 C10 1.405(6) . ?
C10 O2 1.398(6) . ?
C10 C11 1.416(6) . ?
C11 H12 0.9500 . ?
C12 C17 1.402(7) . ?
C12 C13 1.407(6) . ?
C13 O3 1.400(7) . ?
C13 C14 1.407(7) . ?
C14 C15 1.389(7) . ?
C14 H13 0.9500 . ?
C15 C16 1.390(6) . ?
C16 O4 1.385(7) . ?
C16 C17 1.404(7) . ?
C17 H14 0.9500 . ?
C18 C19 1.376(6) . ?
C18 C23 1.407(7) . ?
C19 C20 1.401(6) . ?
C19 O5 1.412(6) . ?
C20 C21 1.401(6) . ?
C20 H15 0.9500 . ?
C21 C22 1.410(6) . ?
C22 C23 1.374(7) . ?
C22 O6 1.395(6) . ?
C23 H16 0.9500 . ?
C24 C29 1.387(6) . ?
C24 C25 1.391(6) . ?
C25 C26 1.379(5) . ?
C25 O7 1.407(5) . ?
C26 C27 1.384(7) . ?
C26 H17 0.9500 . ?
C27 C28 1.410(8) . ?
C28 O9 1.409(8) . ?
C28 C29 1.411(7) . ?
C29 H18 0.9500 . ?
C30 C31 1.393(8) . ?
C30 C35 1.395(7) . ?
C31 C32 1.400(6) . ?
C31 C54 1.570(9) . ?
C32 C33 1.384(6) . ?
C32 H19 0.9500 . ?
C33 C34 1.399(6) . ?
C34 C35 1.391(6) . ?
C34 O8 1.404(6) . ?
C35 H20 0.9500 . ?
O1 C36 1.440(6) . ?
C36 C37 1.498(8) . ?
C36 H21 0.9900 . ?
C36 H22 0.9900 . ?
C37 H23 0.9800 . ?
C37 H24 0.9800 . ?
C37 H25 0.9800 . ?
O2 C38 1.418(6) . ?
C38 C39 1.533(7) . ?
C38 H26 0.9900 . ?
C38 H27 0.9900 . ?
C39 H28 0.9800 . ?
C39 H29 0.9800 . ?
C39 H30 0.9800 . ?
O3 C40 1.421(6) . ?
C40 C41 1.519(9) . ?
C40 H31 0.9900 . ?
C40 H32 0.9900 . ?
C41 H33 0.9800 . ?
C41 H34 0.9800 . ?
C41 H35 0.9800 . ?
O4 C42 1.441(6) . ?
C42 C43 1.803(13) . ?
C42 H36 0.9900 . ?
C42 H37 0.9900 . ?
C43 H38 0.9800 . ?
C43 H39 0.9800 . ?
C43 H40 0.9800 . ?
O5 C44 1.444(6) . ?
C44 C45 1.532(9) . ?
C44 H41 0.9900 . ?
C44 H42 0.9900 . ?
C45 H43 0.9800 . ?
C45 H44 0.9800 . ?
C45 H45 0.9800 . ?
O6 C46 1.443(6) . ?
C46 C47 1.543(8) . ?
C46 H46 0.9900 . ?
C46 H47 0.9900 . ?
C47 H48 0.9800 . ?
C47 H49 0.9800 . ?
C47 H50 0.9800 . ?
O7 C48 1.409(7) . ?
C48 C49 1.519(8) . ?
C48 H51 0.9900 . ?
C48 H52 0.9900 . ?
C49 H53 0.9800 . ?
C49 H54 0.9800 . ?
C49 H55 0.9800 . ?
O8 C50 1.444(6) . ?
C50 C51 1.523(8) . ?
C50 H56 0.9900 . ?
C50 H57 0.9900 . ?
C51 H58 0.9800 . ?
C51 H59 0.9800 . ?
C51 H60 0.9800 . ?
O9 C52 1.417(10) . ?
C52 C53 1.519(14) . ?
C52 H61 0.9900 . ?
C52 H62 0.9900 . ?
C53 H63 0.9800 . ?
C53 H64 0.9800 . ?
C53 H65 0.9800 . ?
C54 C55 1.385(4) . ?
C54 C59 1.394(4) . ?
C55 C56 1.390(4) . ?
C55 H66 0.9500 . ?
C56 C57 1.389(4) . ?
C56 H67 0.9500 . ?
C57 C58 1.391(4) . ?
C57 C60 1.576(7) . ?
C58 C59 1.382(4) . ?
C58 H68 0.9500 . ?
C59 H69 0.9500 . ?
C60 C61 1.388(4) . ?
C60 C65 1.392(4) . ?
C61 C62 1.388(4) . ?
C61 H70 0.9500 . ?
C62 C63 1.393(4) . ?
C62 H71 0.9500 . ?
C63 C64 1.390(4) . ?
C63 C93 1.525(9) . ?
C64 C65 1.387(4) . ?
C64 H72 0.9500 . ?
C65 H73 0.9500 . ?
C66 C98 1.527(6) . ?
C66 C71 1.532(6) . ?
C66 H74 0.9900 . ?
C66 H75 0.9900 . ?
C67 C77 1.525(6) . ?
C67 C74 1.538(6) . ?
C67 H76 0.9900 . ?
C67 H77 0.9900 . ?
C68 C80 1.525(6) . ?
C68 C83 1.530(6) . ?
C68 H78 0.9900 . ?
C68 H79 0.9900 . ?
C69 C86 1.537(7) . ?
C69 C89 1.542(6) . ?
C69 H80 0.9900 . ?
C69 H81 0.9900 . ?
C70 C92 1.529(6) . ?
C70 C95 1.550(6) . ?
C70 H82 0.9900 . ?
C70 H83 0.9900 . ?
C71 C76 1.396(6) . ?
C71 C72 1.401(6) . ?
C72 C73 1.400(6) . ?
C72 O10 1.408(6) . ?
C73 C74 1.389(6) . ?
C73 H84 0.9500 . ?
C74 C75 1.406(6) . ?
C75 O11 1.397(6) . ?
C75 C76 1.416(6) . ?
C76 H85 0.9500 . ?
C77 C82 1.404(7) . ?
C77 C78 1.406(6) . ?
C78 O12 1.401(7) . ?
C78 C79 1.408(6) . ?
C79 C80 1.388(7) . ?
C79 H86 0.9500 . ?
C80 C81 1.389(6) . ?
C81 O13 1.385(7) . ?
C81 C82 1.401(7) . ?
C82 H87 0.9500 . ?
C83 C84 1.377(6) . ?
C83 C88 1.410(7) . ?
C84 C85 1.402(6) . ?
C84 O14 1.409(6) . ?
C85 C86 1.400(6) . ?
C85 H88 0.9500 . ?
C86 C87 1.408(6) . ?
C87 C88 1.373(7) . ?
C87 O15 1.398(6) . ?
C88 H89 0.9500 . ?
C89 C94 1.385(6) . ?
C89 C90 1.392(6) . ?
C90 C91 1.379(6) . ?
C90 O16 1.405(5) . ?
C91 C92 1.387(7) . ?
C91 H90 0.9500 . ?
C92 C93 1.412(8) . ?
C93 C94 1.409(7) . ?
C94 H91 0.9500 . ?
C95 C100 1.395(7) . ?
C95 C96 1.395(7) . ?
C96 O18 1.391(8) . ?
C96 C97 1.400(6) . ?
C97 C98 1.384(6) . ?
C97 H92 0.9500 . ?
C98 C99 1.400(6) . ?
C99 C100 1.390(6) . ?
C99 O17 1.404(6) . ?
C100 H93 0.9500 . ?
O10 C101 1.440(7) . ?
C101 C102 1.496(8) . ?
C101 H94 0.9900 . ?
C101 H95 0.9900 . ?
C102 H96 0.9800 . ?
C102 H97 0.9800 . ?
C102 H98 0.9800 . ?
O11 C103 1.416(6) . ?
C103 C104 1.534(7) . ?
C103 H99 0.9900 . ?
C103 H100 0.9900 . ?
C104 H101 0.9800 . ?
C104 H102 0.9800 . ?
C104 H103 0.9800 . ?
O12 C105 1.419(6) . ?
C105 C106 1.522(8) . ?
C105 H104 0.9900 . ?
C105 H105 0.9900 . ?
C106 H106 0.9800 . ?
C106 H107 0.9800 . ?
C106 H108 0.9800 . ?
O13 C107 1.442(6) . ?
C107 C108 1.805(13) . ?
C107 H109 0.9900 . ?
C107 H110 0.9900 . ?
C108 H111 0.9800 . ?
C108 H112 0.9800 . ?
C108 H113 0.9800 . ?
O14 C109 1.444(6) . ?
C109 C110 1.533(9) . ?
C109 H114 0.9900 . ?
C109 H115 0.9900 . ?
C110 H116 0.9800 . ?
C110 H117 0.9800 . ?
C110 H118 0.9800 . ?
O15 C111 1.442(6) . ?
C111 C112 1.545(8) . ?
C111 H119 0.9900 . ?
C111 H120 0.9900 . ?
C112 H121 0.9800 . ?
C112 H122 0.9800 . ?
C112 H123 0.9800 . ?
O16 C113 1.407(7) . ?
C113 C114 1.522(8) . ?
C113 H124 0.9900 . ?
C113 H125 0.9900 . ?
C114 H126 0.9800 . ?
C114 H127 0.9800 . ?
C114 H128 0.9800 . ?
O17 C115 1.441(6) . ?
C115 C116 1.525(8) . ?
C115 H129 0.9900 . ?
C115 H130 0.9900 . ?
C116 H131 0.9800 . ?
C116 H132 0.9800 . ?
C116 H133 0.9800 . ?
O18 C117 1.467(9) . ?
C117 C118 1.547(13) . ?
C117 H134 0.9900 . ?
C117 H135 0.9900 . ?
C118 H136 0.9800 . ?
C118 H137 0.9800 . ?
C118 H138 0.9800 . ?
C119 C120 1.512(14) . ?
C119 H139 0.9800 . ?
C119 H140 0.9800 . ?
C119 H141 0.9800 . ?
C120 C121 1.448(15) . ?
C120 H142 0.9900 . ?
C120 H143 0.9900 . ?
C121 C122 1.547(15) . ?
C121 H144 0.9900 . ?
C121 H145 0.9900 . ?
C122 C123 1.423(14) . ?
C122 H146 0.9900 . ?
C122 H147 0.9900 . ?
C123 C124 1.536(14) . ?
C123 H148 0.9900 . ?
C123 H149 0.9900 . ?
C124 H150 0.9800 . ?
C124 H151 0.9800 . ?
C124 H152 0.9800 . ?
C125 C126 1.495(13) . ?
C125 H153 0.9800 . ?
C125 H154 0.9800 . ?
C125 H155 0.9800 . ?
C126 C127 1.415(13) . ?
C126 H156 0.9900 . ?
C126 H157 0.9900 . ?
C127 C128 1.533(14) . ?
C127 H158 0.9900 . ?
C127 H159 0.9900 . ?
C128 C129 1.427(14) . ?
C128 H160 0.9900 . ?
C128 H161 0.9900 . ?
C129 C130 1.455(13) . ?
C129 H162 0.9900 . ?
C129 H163 0.9900 . ?
C130 H164 0.9800 . ?
C130 H165 0.9800 . ?
C130 H166 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 97.0(6) . . . . ?
C33 C1 C6 C7 -80.8(7) . . . . ?
C11 C6 C7 C8 0.00(3) . . . . ?
C1 C6 C7 C8 177.8(5) . . . . ?
C11 C6 C7 O1 -172.2(13) . . . . ?
C1 C6 C7 O1 5.6(13) . . . . ?
C6 C7 C8 C9 0.00(3) . . . . ?
O1 C7 C8 C9 171.6(14) . . . . ?
C7 C8 C9 C10 0.00(6) . . . . ?
C7 C8 C9 C2 -177.4(6) . . . . ?
C12 C2 C9 C8 87.7(7) . . . . ?
C12 C2 C9 C10 -89.6(6) . . . . ?
C8 C9 C10 O2 179.1(15) . . . . ?
C2 C9 C10 O2 -3.5(15) . . . . ?
C8 C9 C10 C11 0.00(9) . . . . ?
C2 C9 C10 C11 177.4(6) . . . . ?
C7 C6 C11 C10 0.01(6) . . . . ?
C1 C6 C11 C10 -177.7(5) . . . . ?
O2 C10 C11 C6 -179.0(17) . . . . ?
C9 C10 C11 C6 -0.01(9) . . . . ?
C9 C2 C12 C17 83.6(7) . . . . ?
C9 C2 C12 C13 -89.7(7) . . . . ?
C17 C12 C13 O3 -176.3(9) . . . . ?
C2 C12 C13 O3 -2.8(9) . . . . ?
C17 C12 C13 C14 0.00(3) . . . . ?
C2 C12 C13 C14 173.5(5) . . . . ?
O3 C13 C14 C15 176.1(9) . . . . ?
C12 C13 C14 C15 0.00(3) . . . . ?
C13 C14 C15 C16 0.01(7) . . . . ?
C13 C14 C15 C3 -178.9(6) . . . . ?
C18 C3 C15 C14 89.4(7) . . . . ?
C18 C3 C15 C16 -89.5(7) . . . . ?
C14 C15 C16 O4 177.9(10) . . . . ?
C3 C15 C16 O4 -3.2(9) . . . . ?
C14 C15 C16 C17 -0.02(9) . . . . ?
C3 C15 C16 C17 178.9(6) . . . . ?
C13 C12 C17 C16 -0.01(7) . . . . ?
C2 C12 C17 C16 -173.6(5) . . . . ?
O4 C16 C17 C12 -177.8(10) . . . . ?
C15 C16 C17 C12 0.01(9) . . . . ?
C15 C3 C18 C19 -87.1(7) . . . . ?
C15 C3 C18 C23 87.0(7) . . . . ?
C23 C18 C19 C20 0.00(3) . . . . ?
C3 C18 C19 C20 174.1(5) . . . . ?
C23 C18 C19 O5 -176.0(11) . . . . ?
C3 C18 C19 O5 -1.9(12) . . . . ?
C18 C19 C20 C21 0.00(3) . . . . ?
O5 C19 C20 C21 175.8(12) . . . . ?
C19 C20 C21 C22 0.00(7) . . . . ?
C19 C20 C21 C4 177.6(6) . . . . ?
C24 C4 C21 C20 88.1(7) . . . . ?
C24 C4 C21 C22 -94.4(6) . . . . ?
C20 C21 C22 C23 0.00(9) . . . . ?
C4 C21 C22 C23 -177.5(6) . . . . ?
C20 C21 C22 O6 -179.2(14) . . . . ?
C4 C21 C22 O6 3.2(13) . . . . ?
O6 C22 C23 C18 179.2(16) . . . . ?
C21 C22 C23 C18 -0.01(9) . . . . ?
C19 C18 C23 C22 0.01(7) . . . . ?
C3 C18 C23 C22 -174.3(5) . . . . ?
C21 C4 C24 C29 93.6(6) . . . . ?
C21 C4 C24 C25 -81.3(6) . . . . ?
C29 C24 C25 C26 -0.01(3) . . . . ?
C4 C24 C25 C26 175.0(6) . . . . ?
C29 C24 C25 O7 176.8(15) . . . . ?
C4 C24 C25 O7 -8.1(15) . . . . ?
C24 C25 C26 C27 0.00(3) . . . . ?
O7 C25 C26 C27 -176.6(16) . . . . ?
C25 C26 C27 C28 0.01(7) . . . . ?
C25 C26 C27 C5 -175.7(6) . . . . ?
C30 C5 C27 C26 87.3(7) . . . . ?
C30 C5 C27 C28 -88.2(7) . . . . ?
C26 C27 C28 O9 179.7(7) . . . . ?
C5 C27 C28 O9 -4.7(7) . . . . ?
C26 C27 C28 C29 0.00(9) . . . . ?
C5 C27 C28 C29 175.6(6) . . . . ?
C25 C24 C29 C28 0.01(7) . . . . ?
C4 C24 C29 C28 -175.0(6) . . . . ?
O9 C28 C29 C24 -179.7(8) . . . . ?
C27 C28 C29 C24 -0.01(9) . . . . ?
C27 C5 C30 C31 -100.0(7) . . . . ?
C27 C5 C30 C35 80.2(7) . . . . ?
C35 C30 C31 C32 0.00(3) . . . . ?
C5 C30 C31 C32 -179.8(6) . . . . ?
C35 C30 C31 C54 -171.1(6) . . . . ?
C5 C30 C31 C54 9.1(7) . . . . ?
C30 C31 C32 C33 0.00(3) . . . . ?
C54 C31 C32 C33 172.0(6) . . . . ?
C31 C32 C33 C34 0.00(7) . . . . ?
C31 C32 C33 C1 -177.7(6) . . . . ?
C6 C1 C33 C32 88.5(7) . . . . ?
C6 C1 C33 C34 -89.2(6) . . . . ?
C32 C33 C34 C35 0.00(9) . . . . ?
C1 C33 C34 C35 177.7(6) . . . . ?
C32 C33 C34 O8 178.1(16) . . . . ?
C1 C33 C34 O8 -4.2(15) . . . . ?
C33 C34 C35 C30 0.00(9) . . . . ?
O8 C34 C35 C30 -178.0(17) . . . . ?
C31 C30 C35 C34 0.00(7) . . . . ?
C5 C30 C35 C34 179.8(5) . . . . ?
C8 C7 O1 C36 17(3) . . . . ?
C6 C7 O1 C36 -171.1(17) . . . . ?
C7 O1 C36 C37 174(2) . . . . ?
C9 C10 O2 C38 176(2) . . . . ?
C11 C10 O2 C38 -5(3) . . . . ?
C10 O2 C38 C39 -178(2) . . . . ?
C14 C13 O3 C40 9.4(19) . . . . ?
C12 C13 O3 C40 -174.3(13) . . . . ?
C13 O3 C40 C41 173.0(15) . . . . ?
C15 C16 O4 C42 -172.2(12) . . . . ?
C17 C16 O4 C42 5.7(18) . . . . ?
C16 O4 C42 C43 -160.3(13) . . . . ?
C18 C19 O5 C44 -178(2) . . . . ?
C20 C19 O5 C44 6(3) . . . . ?
C19 O5 C44 C45 -162(2) . . . . ?
C23 C22 O6 C46 0(3) . . . . ?
C21 C22 O6 C46 179.2(16) . . . . ?
C22 O6 C46 C47 178.8(19) . . . . ?
C26 C25 O7 C48 5(3) . . . . ?
C24 C25 O7 C48 -172.0(17) . . . . ?
C25 O7 C48 C49 168(2) . . . . ?
C35 C34 O8 C50 -6(3) . . . . ?
C33 C34 O8 C50 175.6(17) . . . . ?
C34 O8 C50 C51 -175(2) . . . . ?
C27 C28 O9 C52 -177.9(7) . . . . ?
C29 C28 O9 C52 1.8(10) . . . . ?
C28 O9 C52 C53 178.8(10) . . . . ?
C30 C31 C54 C55 121.0(7) . . . . ?
C32 C31 C54 C55 -50.3(8) . . . . ?
C30 C31 C54 C59 -61.3(11) . . . . ?
C32 C31 C54 C59 127.3(9) . . . . ?
C59 C54 C55 C56 2.7(12) . . . . ?
C31 C54 C55 C56 -179.5(8) . . . . ?
C54 C55 C56 C57 0.9(12) . . . . ?
C55 C56 C57 C58 -3.3(15) . . . . ?
C55 C56 C57 C60 178.8(8) . . . . ?
C56 C57 C58 C59 2.3(18) . . . . ?
C60 C57 C58 C59 -179.9(10) . . . . ?
C57 C58 C59 C54 1.3(19) . . . . ?
C55 C54 C59 C58 -3.7(16) . . . . ?
C31 C54 C59 C58 178.7(10) . . . . ?
C56 C57 C60 C61 -10.3(11) . . . . ?
C58 C57 C60 C61 171.9(10) . . . . ?
C56 C57 C60 C65 168.4(10) . . . . ?
C58 C57 C60 C65 -9.4(14) . . . . ?
C65 C60 C61 C62 -0.1(12) . . . . ?
C57 C60 C61 C62 178.6(7) . . . . ?
C60 C61 C62 C63 -0.4(11) . . . . ?
C61 C62 C63 C64 4.1(13) . . . . ?
C61 C62 C63 C93 175.5(7) . . . . ?
C62 C63 C64 C65 -7.4(16) . . . . ?
C93 C63 C64 C65 -178.0(10) . . . . ?
C63 C64 C65 C60 6.9(18) . . . . ?
C61 C60 C65 C64 -3.1(17) . . . . ?
C57 C60 C65 C64 178.2(10) . . . . ?
C98 C66 C71 C76 89.3(6) . . . . ?
C98 C66 C71 C72 -91.5(6) . . . . ?
C76 C71 C72 C73 0.00(3) . . . . ?
C66 C71 C72 C73 -179.2(5) . . . . ?
C76 C71 C72 O10 173.2(13) . . . . ?
C66 C71 C72 O10 -6.0(13) . . . . ?
C71 C72 C73 C74 0.00(3) . . . . ?
O10 C72 C73 C74 -172.8(13) . . . . ?
C72 C73 C74 C75 0.00(6) . . . . ?
C72 C73 C74 C67 -172.8(6) . . . . ?
C77 C67 C74 C73 84.0(7) . . . . ?
C77 C67 C74 C75 -88.6(6) . . . . ?
C73 C74 C75 O11 -178.7(15) . . . . ?
C67 C74 C75 O11 -6.0(14) . . . . ?
C73 C74 C75 C76 0.01(9) . . . . ?
C67 C74 C75 C76 172.7(6) . . . . ?
C72 C71 C76 C75 0.01(6) . . . . ?
C66 C71 C76 C75 179.2(5) . . . . ?
O11 C75 C76 C71 178.6(16) . . . . ?
C74 C75 C76 C71 -0.01(9) . . . . ?
C74 C67 C77 C82 85.3(6) . . . . ?
C74 C67 C77 C78 -90.2(6) . . . . ?
C82 C77 C78 O12 177.0(8) . . . . ?
C67 C77 C78 O12 -7.4(9) . . . . ?
C82 C77 C78 C79 0.00(3) . . . . ?
C67 C77 C78 C79 175.6(5) . . . . ?
O12 C78 C79 C80 -176.8(8) . . . . ?
C77 C78 C79 C80 0.00(3) . . . . ?
C78 C79 C80 C81 0.01(7) . . . . ?
C78 C79 C80 C68 -176.6(5) . . . . ?
C83 C68 C80 C79 90.2(7) . . . . ?
C83 C68 C80 C81 -86.4(6) . . . . ?
C79 C80 C81 O13 -178.4(9) . . . . ?
C68 C80 C81 O13 -1.7(9) . . . . ?
C79 C80 C81 C82 -0.02(9) . . . . ?
C68 C80 C81 C82 176.6(5) . . . . ?
O13 C81 C82 C77 178.3(10) . . . . ?
C80 C81 C82 C77 0.01(9) . . . . ?
C78 C77 C82 C81 0.00(7) . . . . ?
C67 C77 C82 C81 -175.7(5) . . . . ?
C80 C68 C83 C84 -94.1(7) . . . . ?
C80 C68 C83 C88 87.9(6) . . . . ?
C88 C83 C84 C85 0.00(3) . . . . ?
C68 C83 C84 C85 -178.1(5) . . . . ?
C88 C83 C84 O14 -174.6(11) . . . . ?
C68 C83 C84 O14 7.3(11) . . . . ?
C83 C84 C85 C86 0.00(3) . . . . ?
O14 C84 C85 C86 174.4(11) . . . . ?
C84 C85 C86 C87 0.00(7) . . . . ?
C84 C85 C86 C69 -176.1(6) . . . . ?
C89 C69 C86 C85 95.0(6) . . . . ?
C89 C69 C86 C87 -81.0(6) . . . . ?
C85 C86 C87 C88 0.00(9) . . . . ?
C69 C86 C87 C88 176.0(6) . . . . ?
C85 C86 C87 O15 -179.0(15) . . . . ?
C69 C86 C87 O15 -3.0(14) . . . . ?
O15 C87 C88 C83 178.9(16) . . . . ?
C86 C87 C88 C83 -0.01(9) . . . . ?
C84 C83 C88 C87 0.01(7) . . . . ?
C68 C83 C88 C87 178.1(5) . . . . ?
C86 C69 C89 C94 85.8(6) . . . . ?
C86 C69 C89 C90 -88.3(6) . . . . ?
C94 C89 C90 C91 0.00(3) . . . . ?
C69 C89 C90 C91 174.2(6) . . . . ?
C94 C89 C90 O16 -178.4(15) . . . . ?
C69 C89 C90 O16 -4.2(16) . . . . ?
C89 C90 C91 C92 0.00(3) . . . . ?
O16 C90 C91 C92 178.2(17) . . . . ?
C90 C91 C92 C93 0.01(7) . . . . ?
C90 C91 C92 C70 -178.8(5) . . . . ?
C95 C70 C92 C91 83.9(7) . . . . ?
C95 C70 C92 C93 -94.8(6) . . . . ?
C91 C92 C93 C94 0.00(9) . . . . ?
C70 C92 C93 C94 178.7(6) . . . . ?
C91 C92 C93 C63 -168.4(8) . . . . ?
C70 C92 C93 C63 10.3(7) . . . . ?
C64 C63 C93 C94 125.4(9) . . . . ?
C62 C63 C93 C94 -45.4(9) . . . . ?
C64 C63 C93 C92 -65.9(11) . . . . ?
C62 C63 C93 C92 123.2(7) . . . . ?
C90 C89 C94 C93 0.01(7) . . . . ?
C69 C89 C94 C93 -174.2(6) . . . . ?
C92 C93 C94 C89 -0.01(9) . . . . ?
C63 C93 C94 C89 169.4(7) . . . . ?
C92 C70 C95 C100 88.1(6) . . . . ?
C92 C70 C95 C96 -91.0(6) . . . . ?
C100 C95 C96 O18 -180.0(6) . . . . ?
C70 C95 C96 O18 -0.9(7) . . . . ?
C100 C95 C96 C97 0.00(3) . . . . ?
C70 C95 C96 C97 179.1(5) . . . . ?
O18 C96 C97 C98 180.0(6) . . . . ?
C95 C96 C97 C98 0.00(3) . . . . ?
C96 C97 C98 C99 0.00(7) . . . . ?
C96 C97 C98 C66 -177.2(6) . . . . ?
C71 C66 C98 C97 94.2(7) . . . . ?
C71 C66 C98 C99 -83.0(6) . . . . ?
C97 C98 C99 C100 0.00(9) . . . . ?
C66 C98 C99 C100 177.2(6) . . . . ?
C97 C98 C99 O17 -176.1(14) . . . . ?
C66 C98 C99 O17 1.2(14) . . . . ?
C98 C99 C100 C95 -0.01(9) . . . . ?
O17 C99 C100 C95 175.7(15) . . . . ?
C96 C95 C100 C99 0.01(7) . . . . ?
C70 C95 C100 C99 -179.1(5) . . . . ?
C73 C72 O10 C101 -9(3) . . . . ?
C71 C72 O10 C101 177.8(19) . . . . ?
C72 O10 C101 C102 -167(2) . . . . ?
C74 C75 O11 C103 176.6(19) . . . . ?
C76 C75 O11 C103 -2(3) . . . . ?
C75 O11 C103 C104 -177(2) . . . . ?
C77 C78 O12 C105 -172.1(10) . . . . ?
C79 C78 O12 C105 4.8(16) . . . . ?
C78 O12 C105 C106 172.8(12) . . . . ?
C80 C81 O13 C107 -171.7(10) . . . . ?
C82 C81 O13 C107 10.0(16) . . . . ?
C81 O13 C107 C108 72.0(16) . . . . ?
C83 C84 O14 C109 168.4(19) . . . . ?
C85 C84 O14 C109 -6(3) . . . . ?
C84 O14 C109 C110 -175.1(19) . . . . ?
C88 C87 O15 C111 3(3) . . . . ?
C86 C87 O15 C111 -178.3(15) . . . . ?
C87 O15 C111 C112 -176(2) . . . . ?
C91 C90 O16 C113 -6(3) . . . . ?
C89 C90 O16 C113 172(2) . . . . ?
C90 O16 C113 C114 174(2) . . . . ?
C100 C99 O17 C115 2(3) . . . . ?
C98 C99 O17 C115 177.6(16) . . . . ?
C99 O17 C115 C116 178(2) . . . . ?
C95 C96 O18 C117 -165.8(7) . . . . ?
C97 C96 O18 C117 14.2(9) . . . . ?
C96 O18 C117 C118 173.1(8) . . . . ?
C119 C120 C121 C122 -179(2) . . . . ?
C120 C121 C122 C123 -176(2) . . . . ?
C121 C122 C123 C124 175.2(19) . . . . ?
C125 C126 C127 C128 -179(2) . . . . ?
C126 C127 C128 C129 180.0(18) . . . . ?
C127 C128 C129 C130 178.9(17) . . . . ?
