#------------------------------------------------------------------------------
#$Date: 2026-04-24 00:30:52 +0200 (Fri 24 de Apr de 2026) $
#$Revision: 305605 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/57/7135759.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_7135759
loop_
_publ_author_name
'Onishi, Katsuto'
'Ohtani, Shunsuke'
'Kato, Kenichi'
'Akine, Shigehisa'
'Ogoshi, Tomoki'
_publ_section_title
;
 Supramolecular Glass Formation by Arene--Perfluoroarene Pairing of
 Three-Dimensional Macrocycles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D6CC01163B
_journal_year                    2026
_chemical_formula_moiety         C144H144O12
_chemical_formula_sum            'C144 H144 O12'
_chemical_formula_weight         2066.58
_chemical_name_common            C126H108O12(C6H12)3
_space_group_crystal_system      hexagonal
_space_group_IT_number           184
_space_group_name_Hall           'P 6 -2c'
_space_group_name_H-M_alt        'P 6 c c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2026-02-16 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            8
_cell_length_a                   27.4224(6)
_cell_length_b                   27.4224(6)
_cell_length_c                   34.2315(13)
_cell_measurement_reflns_used    223587
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.149
_cell_measurement_theta_min      1.860
_cell_volume                     22292.9(11)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS 8.5.0.13 RC10/2021-08-26 && APEX4 2021.10-RC6'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1376
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            223587
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.149
_diffrn_reflns_theta_max         67.149
_diffrn_reflns_theta_min         1.860
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.6720
_exptl_absorpt_correction_T_min  0.5205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             8832
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.520
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.7(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.761
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1620
_refine_ls_number_reflns         13217
_refine_ls_number_restraints     1969
_refine_ls_restrained_S_all      1.689
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.1245
_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)+(0.0572P)²+28.6670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2889
_refine_ls_wR_factor_ref         0.3235
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                9163
_reflns_number_total             13217
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc01163b2.cif
_cod_data_source_block           ogoshi069
_cod_original_cell_volume        22292.9(13)
_cod_database_code               7135759
_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   0.839
_shelx_estimated_absorpt_t_max   0.904
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z'
'y, -x+y, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'y, x, z+1/2'
'-x, -x+y, z+1/2'
'x-y, -y, 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 0.6044(5) 0.7482(5) 0.2099(4) 0.030(2) Uani 0.759(4) 1 d D U P A 1
H1 H 0.6149 0.7728 0.2332 0.036 Uiso 0.759(4) 1 calc R U P A 1
H2 H 0.6143 0.7725 0.1865 0.036 Uiso 0.759(4) 1 calc R U P A 1
C2 C 0.3594(5) 0.6031(5) 0.2113(4) 0.033(2) Uani 0.759(4) 1 d D U P A 1
H3 H 0.3447 0.6129 0.2346 0.039 Uiso 0.759(4) 1 calc R U P A 1
H4 H 0.3443 0.6125 0.1880 0.039 Uiso 0.759(4) 1 calc R U P A 1
C3 C 0.2570(5) 0.3581(5) 0.2117(4) 0.029(2) Uani 0.759(4) 1 d D U P A 1
H5 H 0.2330 0.3440 0.2353 0.035 Uiso 0.759(4) 1 calc R U P A 1
H6 H 0.2319 0.3441 0.1887 0.035 Uiso 0.759(4) 1 calc R U P A 1
C4 C 0.5426(5) 0.7093(5) 0.2103(4) 0.028(2) Uani 0.759(4) 1 d D U P A 1
C5 C 0.5126(5) 0.6904(5) 0.2455(4) 0.029(2) Uani 0.759(4) 1 d D U P A 1
C6 C 0.4540(7) 0.6584(14) 0.2457(5) 0.038(4) Uani 0.759(4) 1 d D U P A 1
H7 H 0.4342 0.6490 0.2698 0.045 Uiso 0.759(4) 1 calc R U P A 1
C7 C 0.4245(5) 0.6404(5) 0.2111(4) 0.034(2) Uani 0.759(4) 1 d D U P A 1
C8 C 0.4520(6) 0.6549(7) 0.1759(4) 0.031(3) Uani 0.759(4) 1 d D U P A 1
C9 C 0.5116(6) 0.6909(6) 0.1753(4) 0.032(2) Uani 0.759(4) 1 d D U P A 1
H8 H 0.5307 0.7026 0.1509 0.039 Uiso 0.759(4) 1 calc R U P A 1
C10 C 0.3370(5) 0.5411(5) 0.2116(4) 0.029(2) Uani 0.759(4) 1 d D U P A 1
C11 C 0.3244(6) 0.5108(6) 0.2464(4) 0.031(2) Uani 0.759(4) 1 d D U P A 1
C12 C 0.2996(9) 0.4534(7) 0.2463(4) 0.028(3) Uani 0.759(4) 1 d D U P A 1
H9 H 0.2908 0.4340 0.2705 0.034 Uiso 0.759(4) 1 calc R U P A 1
C13 C 0.2869(5) 0.4226(5) 0.2118(3) 0.028(2) Uani 0.759(4) 1 d D U P A 1
C14 C 0.3014(6) 0.4519(6) 0.1763(4) 0.024(2) Uani 0.759(4) 1 d D U P A 1
C15 C 0.3252(6) 0.5109(5) 0.1765(4) 0.029(2) Uani 0.759(4) 1 d D U P A 1
H10 H 0.3335 0.5306 0.1524 0.034 Uiso 0.759(4) 1 calc R U P A 1
C16 C 0.2949(5) 0.3338(5) 0.2109(4) 0.0268(19) Uani 0.759(4) 1 d D U P A 1
C17 C 0.3133(5) 0.3215(5) 0.2454(4) 0.027(2) Uani 0.759(4) 1 d D U P A 1
C18 C 0.3444(11) 0.2938(10) 0.2449(5) 0.030(3) Uani 0.759(4) 1 d D U P A 1
H11 H 0.3542 0.2832 0.2688 0.036 Uiso 0.759(4) 1 calc R U P A 1
C19 C 0.3610(5) 0.2817(5) 0.2097(4) 0.029(2) Uani 0.759(4) 1 d D U P A 1
C20 C 0.3459(6) 0.2959(6) 0.1747(4) 0.029(2) Uani 0.759(4) 1 d D U P A 1
C21 C 0.3128(5) 0.3213(5) 0.1755(4) 0.028(2) Uani 0.759(4) 1 d D U P A 1
H12 H 0.3019 0.3305 0.1515 0.034 Uiso 0.759(4) 1 calc R U P A 1
O1 O 0.5446(4) 0.7079(5) 0.2800(3) 0.035(3) Uani 0.759(4) 1 d D U P A 1
C22 C 0.5146(5) 0.6887(5) 0.3152(3) 0.030(3) Uani 0.759(4) 1 d D U P A 1
H13 H 0.4916 0.6471 0.3148 0.036 Uiso 0.759(4) 1 calc R U P A 1
H14 H 0.4890 0.7041 0.3182 0.036 Uiso 0.759(4) 1 calc R U P A 1
C23 C 0.5552(6) 0.7072(7) 0.3492(4) 0.030(3) Uani 0.759(4) 1 d D U P A 1
C24 C 0.6124(5) 0.7481(5) 0.3449(4) 0.029(2) Uani 0.759(4) 1 d D U P A 1
H15 H 0.6273 0.7632 0.3199 0.035 Uiso 0.759(4) 1 calc R U P A 1
C25 C 0.6473(6) 0.7664(5) 0.3783(4) 0.037(3) Uani 0.759(4) 1 d D U P A 1
H16 H 0.6861 0.7935 0.3756 0.045 Uiso 0.759(4) 1 calc R U P A 1
C26 C 0.6258(6) 0.7456(5) 0.4146(4) 0.037(3) Uani 0.759(4) 1 d D U P A 1
H17 H 0.6498 0.7579 0.4368 0.044 Uiso 0.759(4) 1 calc R U P A 1
C27 C 0.5686(7) 0.7064(8) 0.4189(5) 0.052(4) Uani 0.759(4) 1 d D U P A 1
H18 H 0.5535 0.6927 0.4441 0.063 Uiso 0.759(4) 1 calc R U P A 1
C28 C 0.5341(6) 0.6875(7) 0.3864(4) 0.047(3) Uani 0.759(4) 1 d D U P A 1
H19 H 0.4953 0.6607 0.3896 0.056 Uiso 0.759(4) 1 calc R U P A 1
O2 O 0.4220(4) 0.6355(4) 0.1430(3) 0.035(2) Uani 0.759(4) 1 d D U P A 1
C29 C 0.4498(6) 0.6461(7) 0.1060(4) 0.037(3) Uani 0.759(4) 1 d D U P A 1
H20 H 0.4793 0.6353 0.1071 0.044 Uiso 0.759(4) 1 calc R U P A 1
H21 H 0.4683 0.6868 0.0999 0.044 Uiso 0.759(4) 1 calc R U P A 1
C30 C 0.4089(6) 0.6136(5) 0.0750(4) 0.032(2) Uani 0.759(4) 1 d D U P A 1
C31 C 0.3539(6) 0.6038(7) 0.0763(4) 0.044(3) Uani 0.759(4) 1 d D U P A 1
H22 H 0.3422 0.6165 0.0983 0.053 Uiso 0.759(4) 1 calc R U P A 1
C32 C 0.3154(6) 0.5756(6) 0.0460(4) 0.041(3) Uani 0.759(4) 1 d D U P A 1
H23 H 0.2788 0.5712 0.0469 0.049 Uiso 0.759(4) 1 calc R U P A 1
C33 C 0.3305(8) 0.5551(9) 0.0161(5) 0.041(3) Uani 0.759(4) 1 d D U P A 1
H24 H 0.3045 0.5352 -0.0042 0.049 Uiso 0.759(4) 1 calc R U P A 1
C34 C 0.3843(9) 0.5631(9) 0.0149(5) 0.038(3) Uani 0.759(4) 1 d D U P A 1
H25 H 0.3949 0.5483 -0.0065 0.045 Uiso 0.759(4) 1 calc R U P A 1
C35 C 0.4228(6) 0.5916(6) 0.0436(4) 0.038(3) Uani 0.759(4) 1 d D U P A 1
H26 H 0.4595 0.5962 0.0419 0.046 Uiso 0.759(4) 1 calc R U P A 1
O3 O 0.3384(6) 0.5425(5) 0.2812(3) 0.039(3) Uani 0.759(4) 1 d D U P A 1
C36 C 0.3273(6) 0.5117(6) 0.3162(4) 0.034(3) Uani 0.759(4) 1 d D U P A 1
H27 H 0.3445 0.4874 0.3151 0.041 Uiso 0.759(4) 1 calc R U P A 1
H28 H 0.2861 0.4871 0.3195 0.041 Uiso 0.759(4) 1 calc R U P A 1
C37 C 0.3510(8) 0.5514(8) 0.3507(5) 0.043(4) Uani 0.759(4) 1 d D U P A 1
C38 C 0.3692(6) 0.6094(6) 0.3466(4) 0.041(2) Uani 0.759(4) 1 d D U P A 1
H29 H 0.3685 0.6250 0.3220 0.049 Uiso 0.759(4) 1 calc R U P A 1
C39 C 0.3883(6) 0.6432(8) 0.3807(5) 0.061(4) Uani 0.759(4) 1 d D U P A 1
H30 H 0.4042 0.6828 0.3781 0.074 Uiso 0.759(4) 1 calc R U P A 1
C40 C 0.3850(8) 0.6222(10) 0.4159(5) 0.082(5) Uani 0.759(4) 1 d D U P A 1
H31 H 0.3980 0.6464 0.4380 0.099 Uiso 0.759(4) 1 calc R U P A 1
C41 C 0.3634(12) 0.5668(12) 0.4204(6) 0.095(7) Uani 0.759(4) 1 d D U P A 1
H32 H 0.3602 0.5518 0.4459 0.114 Uiso 0.759(4) 1 calc R U P A 1
C42 C 0.3451(8) 0.5297(8) 0.3878(5) 0.074(5) Uani 0.759(4) 1 d D U P A 1
H33 H 0.3288 0.4903 0.3915 0.089 Uiso 0.759(4) 1 calc R U P A 1
O4 O 0.2902(4) 0.4208(3) 0.1438(2) 0.0271(18) Uani 0.759(4) 1 d D U P A 1
C43 C 0.3058(5) 0.4497(5) 0.1068(4) 0.026(2) Uani 0.759(4) 1 d D U P A 1
H34 H 0.3465 0.4779 0.1066 0.031 Uiso 0.759(4) 1 calc R U P A 1
H35 H 0.2844 0.4695 0.1022 0.031 Uiso 0.759(4) 1 calc R U P A 1
C44 C 0.2928(5) 0.4069(5) 0.0758(4) 0.030(2) Uani 0.759(4) 1 d D U P A 1
C45 C 0.2477(6) 0.3519(6) 0.0782(4) 0.038(3) Uani 0.759(4) 1 d D U P A 1
H36 H 0.2252 0.3409 0.1012 0.045 Uiso 0.759(4) 1 calc R U P A 1
C46 C 0.2338(6) 0.3119(6) 0.0483(4) 0.036(3) Uani 0.759(4) 1 d D U P A 1
H37 H 0.2012 0.2757 0.0502 0.044 Uiso 0.759(4) 1 calc R U P A 1
C47 C 0.2687(9) 0.3267(8) 0.0164(4) 0.037(3) Uani 0.759(4) 1 d D U P A 1
H38 H 0.2608 0.3005 -0.0041 0.045 Uiso 0.759(4) 1 calc R U P A 1
C48 C 0.3160(9) 0.3810(8) 0.0143(5) 0.040(4) Uani 0.759(4) 1 d D U P A 1
H39 H 0.3410 0.3910 -0.0073 0.048 Uiso 0.759(4) 1 calc R U P A 1
C49 C 0.3263(6) 0.4193(6) 0.0428(4) 0.036(3) Uani 0.759(4) 1 d D U P A 1
H40 H 0.3578 0.4561 0.0401 0.044 Uiso 0.759(4) 1 calc R U P A 1
O5 O 0.2969(5) 0.3369(5) 0.2801(3) 0.032(2) Uani 0.759(4) 1 d D U P A 1
C50 C 0.3156(5) 0.3237(6) 0.3152(3) 0.028(2) Uani 0.759(4) 1 d D U P A 1
H41 H 0.3568 0.3391 0.3140 0.033 Uiso 0.759(4) 1 calc R U P A 1
H42 H 0.2971 0.2823 0.3182 0.033 Uiso 0.759(4) 1 calc R U P A 1
C51 C 0.3017(7) 0.3482(7) 0.3495(4) 0.031(3) Uani 0.759(4) 1 d D U P A 1
C52 C 0.2603(5) 0.3644(5) 0.3474(4) 0.030(2) Uani 0.759(4) 1 d D U P A 1
H43 H 0.2427 0.3635 0.3233 0.037 Uiso 0.759(4) 1 calc R U P A 1
C53 C 0.2458(7) 0.3818(6) 0.3816(4) 0.046(3) Uani 0.759(4) 1 d D U P A 1
H44 H 0.2183 0.3930 0.3803 0.055 Uiso 0.759(4) 1 calc R U P A 1
C54 C 0.2696(6) 0.3832(6) 0.4167(4) 0.041(3) Uani 0.759(4) 1 d D U P A 1
H45 H 0.2600 0.3965 0.4394 0.050 Uiso 0.759(4) 1 calc R U P A 1
C55 C 0.3076(10) 0.3650(10) 0.4185(5) 0.049(4) Uani 0.759(4) 1 d D U P A 1
H46 H 0.3216 0.3624 0.4433 0.059 Uiso 0.759(4) 1 calc R U P A 1
C56 C 0.3265(6) 0.3503(6) 0.3855(4) 0.038(3) Uani 0.759(4) 1 d D U P A 1
H47 H 0.3560 0.3418 0.3874 0.045 Uiso 0.759(4) 1 calc R U P A 1
O6 O 0.3662(4) 0.2864(4) 0.1417(3) 0.0285(18) Uani 0.759(4) 1 d D U P A 1
C57 C 0.3507(6) 0.3000(6) 0.1047(4) 0.033(3) Uani 0.759(4) 1 d D U P A 1
H48 H 0.3595 0.3397 0.1047 0.039 Uiso 0.759(4) 1 calc R U P A 1
H49 H 0.3097 0.2756 0.1002 0.039 Uiso 0.759(4) 1 calc R U P A 1
C58 C 0.3821(5) 0.2913(5) 0.0735(4) 0.030(2) Uani 0.759(4) 1 d D U P A 1
C59 C 0.3899(6) 0.2448(6) 0.0740(4) 0.039(3) Uani 0.759(4) 1 d D U P A 1
H50 H 0.3749 0.2189 0.0951 0.047 Uiso 0.759(4) 1 calc R U P A 1
C60 C 0.4191(6) 0.2352(6) 0.0446(4) 0.038(3) Uani 0.759(4) 1 d D U P A 1
H51 H 0.4230 0.2026 0.0449 0.046 Uiso 0.759(4) 1 calc R U P A 1
C61 C 0.4424(9) 0.2745(9) 0.0149(5) 0.041(3) Uani 0.759(4) 1 d D U P A 1
H52 H 0.4629 0.2691 -0.0054 0.050 Uiso 0.759(4) 1 calc R U P A 1
C62 C 0.4360(10) 0.3225(9) 0.0144(5) 0.041(3) Uani 0.759(4) 1 d D U P A 1
H53 H 0.4526 0.3500 -0.0056 0.049 Uiso 0.759(4) 1 calc R U P A 1
C63 C 0.4060(6) 0.3282(6) 0.0430(4) 0.037(2) Uani 0.759(4) 1 d D U P A 1
H54 H 0.4009 0.3600 0.0421 0.044 Uiso 0.759(4) 1 calc R U P A 1
C64 C 0.6405(9) 0.7523(15) 0.3224(9) 0.030(2) Uani 0.241(4) 1 d D U P A 2
H55 H 0.6552 0.7748 0.3466 0.036 Uiso 0.241(4) 1 calc R U P A 2
H56 H 0.6553 0.7785 0.3000 0.036 Uiso 0.241(4) 1 calc R U P A 2
C65 C 0.3948(8) 0.6443(8) 0.3216(7) 0.037(5) Uani 0.241(4) 1 d D U P A 2
H57 H 0.3829 0.6563 0.3452 0.044 Uiso 0.241(4) 1 calc R U P A 2
H58 H 0.3834 0.6581 0.2986 0.044 Uiso 0.241(4) 1 calc R U P A 2
C66 C 0.2657(9) 0.3986(8) 0.3158(7) 0.028(5) Uani 0.241(4) 1 d D U P A 2
H59 H 0.2393 0.3870 0.3381 0.034 Uiso 0.241(4) 1 calc R U P A 2
H60 H 0.2431 0.3892 0.2916 0.034 Uiso 0.241(4) 1 calc R U P A 2
C67 C 0.5781(8) 0.7246(13) 0.3225(6) 0.031(6) Uani 0.241(4) 1 d D U P A 2
C68 C 0.5472(9) 0.7111(12) 0.3575(5) 0.030(7) Uani 0.241(4) 1 d D U P A 2
C69 C 0.4887(9) 0.6851(12) 0.3569(6) 0.028(5) Uani 0.241(4) 1 d D U P A 2
H61 H 0.4684 0.6763 0.3808 0.033 Uiso 0.241(4) 1 calc R U P A 2
C70 C 0.4600(8) 0.6723(10) 0.3219(6) 0.029(5) Uani 0.241(4) 1 d D U P A 2
C71 C 0.4880(9) 0.6842(14) 0.2870(5) 0.033(6) Uani 0.241(4) 1 d D U P A 2
C72 C 0.5480(9) 0.7109(16) 0.2871(6) 0.037(9) Uani 0.241(4) 1 d D U P A 2
H62 H 0.5678 0.7196 0.2630 0.044 Uiso 0.241(4) 1 calc R U P A 2
C73 C 0.3645(12) 0.5815(8) 0.3205(6) 0.043(7) Uani 0.241(4) 1 d D U P A 2
C74 C 0.3494(12) 0.5494(9) 0.3547(6) 0.039(10) Uani 0.241(4) 1 d D U P A 2
C75 C 0.3204(12) 0.4919(9) 0.3528(5) 0.034(6) Uani 0.241(4) 1 d D U P A 2
H63 H 0.3107 0.4711 0.3765 0.041 Uiso 0.241(4) 1 calc R U P A 2
C76 C 0.3045(10) 0.4627(8) 0.3175(5) 0.027(5) Uani 0.241(4) 1 d D U P A 2
C77 C 0.3194(12) 0.4938(8) 0.2829(5) 0.028(6) Uani 0.241(4) 1 d D U P A 2
C78 C 0.3492(14) 0.5532(9) 0.2846(6) 0.032(8) Uani 0.241(4) 1 d D U P A 2
H64 H 0.3590 0.5743 0.2610 0.039 Uiso 0.241(4) 1 calc R U P A 2
C79 C 0.2947(12) 0.3648(10) 0.3167(6) 0.0268(19) Uani 0.241(4) 1 d D U P A 2
C80 C 0.3051(14) 0.3469(12) 0.3524(6) 0.027(2) Uani 0.241(4) 1 d D U P A 2
C81 C 0.3263(14) 0.3101(12) 0.3540(6) 0.030(3) Uani 0.241(4) 1 d D U P A 2
H65 H 0.3330 0.2986 0.3786 0.036 Uiso 0.241(4) 1 calc R U P A 2
C82 C 0.3375(11) 0.2902(11) 0.3198(6) 0.029(2) Uani 0.241(4) 1 d D U P A 2
C83 C 0.3279(14) 0.3071(13) 0.2839(6) 0.029(2) Uani 0.241(4) 1 d D U P A 2
C84 C 0.3065(15) 0.3440(13) 0.2826(6) 0.028(2) Uani 0.241(4) 1 d D U P A 2
H66 H 0.2998 0.3553 0.2579 0.034 Uiso 0.241(4) 1 calc R U P A 2
O7 O 0.5785(8) 0.7222(12) 0.3921(5) 0.039(6) Uani 0.241(4) 1 d D U P A 2
C85 C 0.5494(10) 0.7057(17) 0.4277(6) 0.042(9) Uani 0.241(4) 1 d D U P A 2
H67 H 0.5178 0.6665 0.4257 0.050 Uiso 0.241(4) 1 calc R U P A 2
H68 H 0.5337 0.7304 0.4340 0.050 Uiso 0.241(4) 1 calc R U P A 2
C86 C 0.5893(9) 0.7097(10) 0.4598(5) 0.042(8) Uani 0.241(4) 1 d D U P A 2
C87 C 0.6436(10) 0.7567(11) 0.4633(8) 0.038(7) Uani 0.241(4) 1 d D U P A 2
H69 H 0.6564 0.7872 0.4454 0.046 Uiso 0.241(4) 1 calc R U P A 2
C88 C 0.6789(11) 0.7581(14) 0.4938(9) 0.055(10) Uani 0.241(4) 1 d D U P A 2
H70 H 0.7157 0.7897 0.4964 0.066 Uiso 0.241(4) 1 calc R U P A 2
C89 C 0.6607(14) 0.7143(16) 0.5198(8) 0.042(10) Uani 0.241(4) 1 d D U P A 2
H71 H 0.6849 0.7156 0.5402 0.051 Uiso 0.241(4) 1 calc R U P A 2
C90 C 0.6067(16) 0.6676(15) 0.5162(10) 0.050(12) Uani 0.241(4) 1 d D U P A 2
H72 H 0.5940 0.6373 0.5342 0.060 Uiso 0.241(4) 1 calc R U P A 2
C91 C 0.5718(13) 0.6657(12) 0.4865(8) 0.050(9) Uani 0.241(4) 1 d D U P A 2
H73 H 0.5351 0.6339 0.4841 0.060 Uiso 0.241(4) 1 calc R U P A 2
O8 O 0.4593(9) 0.663(3) 0.2536(5) 0.032(6) Uani 0.241(4) 1 d D U P A 2
C92 C 0.4902(11) 0.6769(14) 0.2177(6) 0.038(7) Uani 0.241(4) 1 d D U P A 2
H74 H 0.5141 0.6593 0.2176 0.046 Uiso 0.241(4) 1 calc R U P A 2
H75 H 0.5153 0.7182 0.2161 0.046 Uiso 0.241(4) 1 calc R U P A 2
C93 C 0.4530(10) 0.6575(9) 0.1833(6) 0.032(2) Uani 0.241(4) 1 d D U P A 2
C94 C 0.3971(11) 0.6444(13) 0.1850(7) 0.044(3) Uani 0.241(4) 1 d D U P A 2
H76 H 0.3822 0.6481 0.2092 0.053 Uiso 0.241(4) 1 calc R U P A 2
C95 C 0.3621(11) 0.6259(14) 0.1519(8) 0.041(3) Uani 0.241(4) 1 d D U P A 2
H77 H 0.3240 0.6170 0.1539 0.049 Uiso 0.241(4) 1 calc R U P A 2
C96 C 0.3824(13) 0.6207(13) 0.1179(8) 0.041(3) Uani 0.241(4) 1 d D U P A 2
H78 H 0.3590 0.6084 0.0954 0.049 Uiso 0.241(4) 1 calc R U P A 2
C97 C 0.4378(14) 0.6335(15) 0.1157(7) 0.038(3) Uani 0.241(4) 1 d D U P A 2
H79 H 0.4522 0.6298 0.0913 0.045 Uiso 0.241(4) 1 calc R U P A 2
C98 C 0.4725(11) 0.6512(14) 0.1475(6) 0.038(3) Uani 0.241(4) 1 d D U P A 2
H80 H 0.5103 0.6594 0.1449 0.046 Uiso 0.241(4) 1 calc R U P A 2
O9 O 0.3772(11) 0.5798(9) 0.3887(5) 0.048(7) Uani 0.241(4) 1 d D U P A 2
C99 C 0.3544(15) 0.5543(11) 0.4250(6) 0.046(9) Uani 0.241(4) 1 d D U P A 2
H81 H 0.3616 0.5228 0.4295 0.056 Uiso 0.241(4) 1 calc R U P A 2
H82 H 0.3132 0.5390 0.4249 0.056 Uiso 0.241(4) 1 calc R U P A 2
C100 C 0.3812(9) 0.5975(10) 0.4572(5) 0.042(6) Uani 0.241(4) 1 d D U P A 2
C101 C 0.3834(11) 0.6500(11) 0.4551(8) 0.041(2) Uani 0.241(4) 1 d D U P A 2
H83 H 0.3681 0.6594 0.4334 0.049 Uiso 0.241(4) 1 calc R U P A 2
C102 C 0.4092(14) 0.6882(12) 0.4864(9) 0.044(7) Uani 0.241(4) 1 d D U P A 2
H84 H 0.4109 0.7236 0.4853 0.053 Uiso 0.241(4) 1 calc R U P A 2
C103 C 0.4309(15) 0.6769(14) 0.5172(8) 0.049(10) Uani 0.241(4) 1 d D U P A 2
H85 H 0.4477 0.7038 0.5375 0.059 Uiso 0.241(4) 1 calc R U P A 2
C104 C 0.4291(16) 0.6275(16) 0.5194(9) 0.046(10) Uani 0.241(4) 1 d D U P A 2
H86 H 0.4449 0.6195 0.5416 0.055 Uiso 0.241(4) 1 calc R U P A 2
C105 C 0.4041(15) 0.5864(13) 0.4894(7) 0.052(8) Uani 0.241(4) 1 d D U P A 2
H87 H 0.4033 0.5514 0.4915 0.062 Uiso 0.241(4) 1 calc R U P A 2
O10 O 0.3002(19) 0.4658(9) 0.2491(5) 0.032(8) Uani 0.241(4) 1 d D U P A 2
C106 C 0.3224(13) 0.4987(9) 0.2140(5) 0.034(7) Uani 0.241(4) 1 d D U P A 2
H88 H 0.3639 0.5225 0.2161 0.040 Uiso 0.241(4) 1 calc R U P A 2
H89 H 0.3064 0.5237 0.2105 0.040 Uiso 0.241(4) 1 calc R U P A 2
C107 C 0.3079(9) 0.4605(9) 0.1798(6) 0.030(2) Uani 0.241(4) 1 d D U P A 2
C108 C 0.2691(11) 0.4031(10) 0.1808(7) 0.038(3) Uani 0.241(4) 1 d D U P A 2
H90 H 0.2505 0.3870 0.2047 0.045 Uiso 0.241(4) 1 calc R U P A 2
C109 C 0.2560(12) 0.3677(10) 0.1481(7) 0.036(3) Uani 0.241(4) 1 d D U P A 2
H91 H 0.2293 0.3286 0.1499 0.044 Uiso 0.241(4) 1 calc R U P A 2
C110 C 0.2828(12) 0.3911(12) 0.1134(7) 0.037(3) Uani 0.241(4) 1 d D U P A 2
H92 H 0.2746 0.3684 0.0907 0.045 Uiso 0.241(4) 1 calc R U P A 2
C111 C 0.3223(14) 0.4490(13) 0.1118(7) 0.040(4) Uani 0.241(4) 1 d D U P A 2
H93 H 0.3412 0.4653 0.0880 0.048 Uiso 0.241(4) 1 calc R U P A 2
C112 C 0.3338(11) 0.4816(10) 0.1440(6) 0.036(3) Uani 0.241(4) 1 d D U P A 2
H94 H 0.3607 0.5206 0.1421 0.044 Uiso 0.241(4) 1 calc R U P A 2
O11 O 0.2944(14) 0.3713(13) 0.3850(5) 0.045(6) Uani 0.241(4) 1 d D U P A 2
C113 C 0.3144(19) 0.3662(19) 0.4221(6) 0.040(8) Uani 0.241(4) 1 d D U P A 2
H95 H 0.3560 0.3848 0.4215 0.048 Uiso 0.241(4) 1 calc R U P A 2
H96 H 0.2992 0.3259 0.4283 0.048 Uiso 0.241(4) 1 calc R U P A 2
C114 C 0.2964(12) 0.3930(11) 0.4527(5) 0.040(7) Uani 0.241(4) 1 d D U P A 2
C115 C 0.2493(11) 0.4003(11) 0.4479(7) 0.034(7) Uani 0.241(4) 1 d D U P A 2
H97 H 0.2274 0.3880 0.4247 0.041 Uiso 0.241(4) 1 calc R U P A 2
C116 C 0.2356(13) 0.4256(14) 0.4778(8) 0.036(7) Uani 0.241(4) 1 d D U P A 2
H98 H 0.2040 0.4307 0.4745 0.044 Uiso 0.241(4) 1 calc R U P A 2
C117 C 0.2654(17) 0.4435(17) 0.5116(8) 0.050(11) Uani 0.241(4) 1 d D U P A 2
H99 H 0.2550 0.4605 0.5316 0.060 Uiso 0.241(4) 1 calc R U P A 2
C118 C 0.3108(16) 0.4362(18) 0.5157(9) 0.038(8) Uani 0.241(4) 1 d D U P A 2
H100 H 0.3321 0.4486 0.5392 0.046 Uiso 0.241(4) 1 calc R U P A 2
C119 C 0.3273(13) 0.4116(15) 0.4872(7) 0.047(8) Uani 0.241(4) 1 d D U P A 2
H101 H 0.3593 0.4074 0.4912 0.056 Uiso 0.241(4) 1 calc R U P A 2
O12 O 0.338(2) 0.2863(18) 0.2512(5) 0.026(6) Uani 0.241(4) 1 d D U P A 2
C120 C 0.3306(13) 0.3078(13) 0.2145(6) 0.029(5) Uani 0.241(4) 1 d D U P A 2
H102 H 0.3529 0.3494 0.2148 0.035 Uiso 0.241(4) 1 calc R U P A 2
H103 H 0.2905 0.2965 0.2110 0.035 Uiso 0.241(4) 1 calc R U P A 2
C121 C 0.3488(9) 0.2866(9) 0.1818(6) 0.030(2) Uani 0.241(4) 1 d D U P A 2
C122 C 0.3723(12) 0.2522(11) 0.1867(7) 0.039(3) Uani 0.241(4) 1 d D U P A 2
H104 H 0.3768 0.2420 0.2124 0.047 Uiso 0.241(4) 1 calc R U P A 2
C123 C 0.3894(13) 0.2323(12) 0.1552(8) 0.038(3) Uani 0.241(4) 1 d D U P A 2
H105 H 0.4053 0.2089 0.1591 0.046 Uiso 0.241(4) 1 calc R U P A 2
C124 C 0.3825(12) 0.2478(12) 0.1180(8) 0.041(3) Uani 0.241(4) 1 d D U P A 2
H106 H 0.3939 0.2348 0.0960 0.050 Uiso 0.241(4) 1 calc R U P A 2
C125 C 0.3587(14) 0.2825(14) 0.1123(7) 0.041(3) Uani 0.241(4) 1 d D U P A 2
H107 H 0.3539 0.2931 0.0868 0.049 Uiso 0.241(4) 1 calc R U P A 2
C126 C 0.3432(12) 0.3000(12) 0.1439(6) 0.037(2) Uani 0.241(4) 1 d D U P A 2
H108 H 0.3272 0.3233 0.1399 0.044 Uiso 0.241(4) 1 calc R U P A 2
C127 C 0.2456(4) 0.1052(3) 0.3211(3) 0.0179(16) Uani 1 1 d . U . . .
H109 H 0.2696 0.1156 0.3446 0.022 Uiso 1 1 calc R U . . .
H110 H 0.2706 0.1161 0.2979 0.022 Uiso 1 1 calc R U . . .
C128 C 0.2150(4) 0.1379(3) 0.3208(3) 0.0168(15) Uani 1 1 d . U . . .
C129 C 0.2002(4) 0.1534(5) 0.3563(3) 0.0229(19) Uani 1 1 d . U . . .
C130 C 0.1766(4) 0.1887(4) 0.3553(3) 0.0174(16) Uani 1 1 d . U . . .
H111 H 0.1684 0.2007 0.3792 0.021 Uiso 1 1 calc R U . . .
C131 C 0.1653(4) 0.2064(4) 0.3207(3) 0.0174(15) Uani 1 1 d . U . . .
C132 C 0.1772(3) 0.1891(4) 0.2857(3) 0.0176(16) Uani 1 1 d . U . . .
C133 C 0.2026(4) 0.1540(4) 0.2868(3) 0.025(2) Uani 1 1 d . U . . .
H112 H 0.2108 0.1420 0.2630 0.031 Uiso 1 1 calc R U . . .
O13 O 0.2120(3) 0.1332(3) 0.3897(2) 0.0254(14) Uani 1 1 d . U . . .
C134 C 0.1995(5) 0.1493(4) 0.4264(3) 0.025(2) Uani 1 1 d . U . . .
H113 H 0.1600 0.1411 0.4268 0.031 Uiso 1 1 calc R U . . .
H114 H 0.2246 0.1901 0.4309 0.031 Uiso 1 1 calc R U . . .
C135 C 0.2087(4) 0.1151(4) 0.4577(3) 0.0262(19) Uani 1 1 d . U . . .
C136 C 0.2560(5) 0.1082(5) 0.4566(4) 0.037(2) Uani 1 1 d . U . . .
H115 H 0.2818 0.1233 0.4355 0.045 Uiso 1 1 calc R U . . .
C137 C 0.2652(5) 0.0799(5) 0.4857(4) 0.045(3) Uani 1 1 d . U . . .
H116 H 0.2972 0.0751 0.4847 0.054 Uiso 1 1 calc R U . . .
C138 C 0.2276(8) 0.0577(7) 0.5172(3) 0.050(3) Uani 1 1 d . U . . .
H117 H 0.2344 0.0381 0.5374 0.060 Uiso 1 1 calc R U . . .
C139 C 0.1823(7) 0.0637(6) 0.5190(3) 0.045(3) Uani 1 1 d . U . . .
H118 H 0.1572 0.0490 0.5406 0.054 Uiso 1 1 calc R U . . .
C140 C 0.1719(5) 0.0926(4) 0.4883(3) 0.031(2) Uani 1 1 d . U . . .
H119 H 0.1392 0.0963 0.4891 0.037 Uiso 1 1 calc R U . . .
O14 O 0.1644(3) 0.2065(3) 0.2521(2) 0.0271(15) Uani 1 1 d . U . . .
C141 C 0.1747(4) 0.1863(4) 0.2163(3) 0.0251(19) Uani 1 1 d . U . . .
H120 H 0.1554 0.1447 0.2167 0.030 Uiso 1 1 calc R U . . .
H121 H 0.2156 0.2009 0.2132 0.030 Uiso 1 1 calc R U . . .
C142 C 0.1531(5) 0.2060(6) 0.1826(3) 0.035(2) Uani 1 1 d . U . . .
C143 C 0.1341(5) 0.2422(5) 0.1851(3) 0.034(2) Uani 1 1 d . U . . .
H122 H 0.1329 0.2570 0.2099 0.041 Uiso 1 1 calc R U . . .
C144 C 0.1161(4) 0.2588(5) 0.1521(3) 0.042(2) Uani 1 1 d . U . . .
H123 H 0.1030 0.2849 0.1546 0.050 Uiso 1 1 calc R U . . .
C145 C 0.1174(5) 0.2372(6) 0.1163(3) 0.051(3) Uani 1 1 d . U . . .
H124 H 0.1071 0.2499 0.0936 0.061 Uiso 1 1 calc R U . . .
C146 C 0.1333(6) 0.1978(7) 0.1132(4) 0.062(3) Uani 1 1 d . U . . .
H125 H 0.1324 0.1818 0.0884 0.074 Uiso 1 1 calc R U . . .
C147 C 0.1511(5) 0.1806(6) 0.1461(3) 0.047(3) Uani 1 1 d . U . . .
H126 H 0.1617 0.1526 0.1440 0.057 Uiso 1 1 calc R U . . .
C148 C 0.5237(17) 0.5316(8) 0.4012(8) 0.138(18) Uani 0.5 1 d D U P B 1
H127 H 0.5607 0.5339 0.3978 0.165 Uiso 0.5 1 calc R U P B 1
H128 H 0.5180 0.5510 0.3787 0.165 Uiso 0.5 1 calc R U P B 1
C149 C 0.5243(14) 0.5616(5) 0.4390(8) 0.083(8) Uani 0.5 1 d D U P B 1
H129 H 0.5577 0.5999 0.4390 0.100 Uiso 0.5 1 calc R U P B 1
H130 H 0.4903 0.5656 0.4399 0.100 Uiso 0.5 1 calc R U P B 1
C150 C 0.5256(13) 0.5301(8) 0.4754(8) 0.108(13) Uani 0.5 1 d D U P B 1
H131 H 0.5249 0.5504 0.4991 0.130 Uiso 0.5 1 calc R U P B 1
H132 H 0.5608 0.5284 0.4757 0.130 Uiso 0.5 1 calc R U P B 1
C151 C 0.4949(17) 0.5256(12) 0.4007(8) 0.099(11) Uani 0.5 1 d D U P C 2
H133 H 0.5315 0.5610 0.3983 0.118 Uiso 0.5 1 calc R U P C 2
H134 H 0.4715 0.5229 0.3779 0.118 Uiso 0.5 1 calc R U P C 2
C152 C 0.4654(13) 0.5274(14) 0.4383(7) 0.081(8) Uani 0.5 1 d D U P C 2
H135 H 0.4631 0.5623 0.4385 0.097 Uiso 0.5 1 calc R U P C 2
H136 H 0.4264 0.4950 0.4384 0.097 Uiso 0.5 1 calc R U P C 2
C153 C 0.4949(12) 0.5254(10) 0.4749(7) 0.068(7) Uani 0.5 1 d D U P C 2
H137 H 0.4719 0.5228 0.4979 0.082 Uiso 0.5 1 calc R U P C 2
H138 H 0.5316 0.5607 0.4771 0.082 Uiso 0.5 1 calc R U P C 2
C154 C 0.5259(12) 0.5619(11) 0.2678(15) 0.074(10) Uani 0.5 1 d D U P D -1
H139 H 0.5268 0.5613 0.2389 0.088 Uiso 0.5 1 calc R U P D -1
H140 H 0.5420 0.6014 0.2765 0.088 Uiso 0.5 1 calc R U P D -1
C155 C 0.4634(11) 0.5252(11) 0.2830(11) 0.064(9) Uani 0.5 1 d D U P D -1
H141 H 0.4629 0.5222 0.3119 0.076 Uiso 0.5 1 calc R U P D -1
H142 H 0.4408 0.5427 0.2754 0.076 Uiso 0.5 1 calc R U P D -1
C156 C 0.4390(10) 0.4665(11) 0.2643(11) 0.060(8) Uani 0.5 1 d D U P D -1
H143 H 0.4428 0.4698 0.2356 0.072 Uiso 0.5 1 calc R U P D -1
H144 H 0.3985 0.4429 0.2709 0.072 Uiso 0.5 1 calc R U P D -1
C157 C 0.4732(11) 0.4393(11) 0.2811(13) 0.063(9) Uani 0.5 1 d D U P D -1
H145 H 0.4714 0.4386 0.3100 0.076 Uiso 0.5 1 calc R U P D -1
H146 H 0.4570 0.4002 0.2716 0.076 Uiso 0.5 1 calc R U P D -1
C158 C 0.5354(12) 0.4756(12) 0.2673(11) 0.072(10) Uani 0.5 1 d D U P D -1
H147 H 0.5575 0.4580 0.2758 0.086 Uiso 0.5 1 calc R U P D -1
H148 H 0.5369 0.4781 0.2384 0.086 Uiso 0.5 1 calc R U P D -1
C159 C 0.5605(10) 0.5355(10) 0.2853(9) 0.060(8) Uani 0.5 1 d D U P D -1
H149 H 0.6009 0.5588 0.2784 0.071 Uiso 0.5 1 calc R U P D -1
H150 H 0.5571 0.5332 0.3141 0.071 Uiso 0.5 1 calc R U P D -1
C160 C 0.5293(12) 0.5559(11) 0.1151(12) 0.112(9) Uani 0.5 1 d D U P E -1
H151 H 0.5449 0.5972 0.1159 0.135 Uiso 0.5 1 calc R U P E -1
H152 H 0.5349 0.5453 0.0885 0.135 Uiso 0.5 1 calc R U P E -1
C161 C 0.4663(12) 0.5249(12) 0.1257(12) 0.094(9) Uani 0.5 1 d D U P E -1
H153 H 0.4617 0.5382 0.1516 0.113 Uiso 0.5 1 calc R U P E -1
H154 H 0.4460 0.5351 0.1064 0.113 Uiso 0.5 1 calc R U P E -1
C162 C 0.4397(10) 0.4624(11) 0.1268(12) 0.090(9) Uani 0.5 1 d D U P E -1
H155 H 0.4296 0.4481 0.0997 0.108 Uiso 0.5 1 calc R U P E -1
H156 H 0.4043 0.4472 0.1418 0.108 Uiso 0.5 1 calc R U P E -1
C163 C 0.4747(8) 0.4387(8) 0.1442(8) 0.048(5) Uani 0.5 1 d D U P E -1
H157 H 0.4602 0.4251 0.1709 0.058 Uiso 0.5 1 calc R U P E -1
H158 H 0.4675 0.4054 0.1286 0.058 Uiso 0.5 1 calc R U P E -1
C164 C 0.5355(9) 0.4754(9) 0.1470(8) 0.057(6) Uani 0.5 1 d D U P E -1
H159 H 0.5528 0.4660 0.1250 0.068 Uiso 0.5 1 calc R U P E -1
H160 H 0.5481 0.4656 0.1713 0.068 Uiso 0.5 1 calc R U P E -1
C165 C 0.5593(9) 0.5372(9) 0.1468(8) 0.057(6) Uani 0.5 1 d D U P E -1
H161 H 0.6001 0.5559 0.1411 0.069 Uiso 0.5 1 calc R U P E -1
H162 H 0.5546 0.5496 0.1730 0.069 Uiso 0.5 1 calc R U P E -1
C166 C 0.0366(18) 0.058(2) 0.3709(17) 0.033(8) Uani 0.1667 1 d D U P F -1
H163 H 0.0607 0.0998 0.3728 0.040 Uiso 0.1667 1 calc R U P F -1
H164 H 0.0351 0.0474 0.3432 0.040 Uiso 0.1667 1 calc R U P F -1
C167 C -0.0233(18) 0.0401(19) 0.386(2) 0.029(8) Uani 0.1667 1 d D U P F -1
H165 H -0.0218 0.0508 0.4136 0.035 Uiso 0.1667 1 calc R U P F -1
H166 H -0.0394 0.0594 0.3705 0.035 Uiso 0.1667 1 calc R U P F -1
C168 C -0.0609(18) -0.0243(19) 0.381(2) 0.034(8) Uani 0.1667 1 d D U P F -1
H167 H -0.0991 -0.0361 0.3913 0.040 Uiso 0.1667 1 calc R U P F -1
H168 H -0.0642 -0.0344 0.3533 0.040 Uiso 0.1667 1 calc R U P F -1
C169 C -0.0365(18) -0.0557(18) 0.4037(17) 0.023(9) Uani 0.1667 1 d D U P F -1
H169 H -0.0595 -0.0965 0.3981 0.027 Uiso 0.1667 1 calc R U P F -1
H170 H -0.0386 -0.0502 0.4321 0.027 Uiso 0.1667 1 calc R U P F -1
C170 C 0.0248(18) -0.0350(18) 0.392(2) 0.026(8) Uani 0.1667 1 d D U P F -1
H171 H 0.0263 -0.0460 0.3650 0.032 Uiso 0.1667 1 calc R U P F -1
H172 H 0.0401 -0.0535 0.4093 0.032 Uiso 0.1667 1 calc R U P F -1
C171 C 0.0614(18) 0.0292(18) 0.3964(19) 0.023(8) Uani 0.1667 1 d D U P F -1
H173 H 0.1004 0.0414 0.3879 0.028 Uiso 0.1667 1 calc R U P F -1
H174 H 0.0626 0.0401 0.4241 0.028 Uiso 0.1667 1 calc R U P F -1
C172 C 0.039(2) 0.065(2) 0.256(2) 0.033(9) Uani 0.1667 1 d D U P G -1
H175 H 0.0597 0.0991 0.2719 0.039 Uiso 0.1667 1 calc R U P G -1
H176 H 0.0423 0.0769 0.2280 0.039 Uiso 0.1667 1 calc R U P G -1
C173 C -0.024(2) 0.035(2) 0.267(2) 0.026(9) Uani 0.1667 1 d D U P G -1
H177 H -0.0396 0.0591 0.2601 0.031 Uiso 0.1667 1 calc R U P G -1
H178 H -0.0266 0.0301 0.2960 0.031 Uiso 0.1667 1 calc R U P G -1
C174 C -0.058(2) -0.023(2) 0.248(2) 0.035(9) Uani 0.1667 1 d D U P G -1
H179 H -0.0608 -0.0173 0.2193 0.042 Uiso 0.1667 1 calc R U P G -1
H180 H -0.0968 -0.0418 0.2585 0.042 Uiso 0.1667 1 calc R U P G -1
C175 C -0.031(3) -0.060(2) 0.254(2) 0.033(9) Uani 0.1667 1 d D U P G -1
H181 H -0.0535 -0.0959 0.2404 0.039 Uiso 0.1667 1 calc R U P G -1
H182 H -0.0312 -0.0674 0.2824 0.039 Uiso 0.1667 1 calc R U P G -1
C176 C 0.030(2) -0.029(2) 0.238(2) 0.038(10) Uani 0.1667 1 d D U P G -1
H183 H 0.0471 -0.0531 0.2422 0.045 Uiso 0.1667 1 calc R U P G -1
H184 H 0.0301 -0.0215 0.2102 0.045 Uiso 0.1667 1 calc R U P G -1
C177 C 0.065(3) 0.027(3) 0.261(2) 0.031(9) Uani 0.1667 1 d D U P G -1
H185 H 0.0657 0.0192 0.2888 0.037 Uiso 0.1667 1 calc R U P G -1
H186 H 0.1037 0.0468 0.2507 0.037 Uiso 0.1667 1 calc R U P G -1
C178 C 0.041(3) 0.019(3) 0.1284(13) 0.065(14) Uani 0.1667 1 d D U P H -1
H187 H 0.0527 0.0460 0.1503 0.078 Uiso 0.1667 1 calc R U P H -1
H188 H 0.0640 0.0006 0.1290 0.078 Uiso 0.1667 1 calc R U P H -1
C179 C 0.051(3) 0.050(3) 0.0899(15) 0.062(13) Uani 0.1667 1 d D U P H -1
H189 H 0.0914 0.0770 0.0867 0.074 Uiso 0.1667 1 calc R U P H -1
H190 H 0.0312 0.0727 0.0907 0.074 Uiso 0.1667 1 calc R U P H -1
C180 C 0.029(3) 0.010(4) 0.0547(11) 0.057(14) Uani 0.1667 1 d D U P H -1
H191 H 0.0516 -0.0085 0.0517 0.069 Uiso 0.1667 1 calc R U P H -1
H192 H 0.0331 0.0318 0.0306 0.069 Uiso 0.1667 1 calc R U P H -1
C181 C -0.034(3) -0.035(3) 0.0602(12) 0.060(12) Uani 0.1667 1 d D U P H -1
H193 H -0.0570 -0.0168 0.0601 0.072 Uiso 0.1667 1 calc R U P H -1
H194 H -0.0460 -0.0620 0.0382 0.072 Uiso 0.1667 1 calc R U P H -1
C182 C -0.042(4) -0.067(2) 0.0989(17) 0.067(14) Uani 0.1667 1 d D U P H -1
H195 H -0.0828 -0.0946 0.1023 0.081 Uiso 0.1667 1 calc R U P H -1
H196 H -0.0214 -0.0875 0.0981 0.081 Uiso 0.1667 1 calc R U P H -1
C183 C -0.022(4) -0.026(3) 0.1335(11) 0.059(15) Uani 0.1667 1 d D U P H -1
H197 H -0.0267 -0.0472 0.1579 0.071 Uiso 0.1667 1 calc R U P H -1
H198 H -0.0447 -0.0075 0.1355 0.071 Uiso 0.1667 1 calc R U P H -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
C4 C1 C19 114.0(10) . 2_665 ?
C4 C1 H1 108.8 . . ?
C19 C1 H1 108.8 2_665 . ?
C4 C1 H2 108.8 . . ?
C19 C1 H2 108.8 2_665 . ?
H1 C1 H2 107.7 . . ?
C10 C2 C7 115.7(11) . . ?
C10 C2 H3 108.4 . . ?
C7 C2 H3 108.4 . . ?
C10 C2 H4 108.4 . . ?
C7 C2 H4 108.4 . . ?
H3 C2 H4 107.4 . . ?
C16 C3 C13 115.2(9) . . ?
C16 C3 H5 108.5 . . ?
C13 C3 H5 108.5 . . ?
C16 C3 H6 108.5 . . ?
C13 C3 H6 108.5 . . ?
H5 C3 H6 107.5 . . ?
C5 C4 C9 117.4(11) . . ?
C5 C4 C1 121.4(11) . . ?
C9 C4 C1 121.2(12) . . ?
C6 C5 C4 121.1(12) . . ?
C6 C5 O1 122.5(12) . . ?
C4 C5 O1 116.3(11) . . ?
C7 C6 C5 120.4(14) . . ?
C7 C6 H7 119.8 . . ?
C5 C6 H7 119.8 . . ?
C8 C7 C6 120.7(13) . . ?
C8 C7 C2 118.9(12) . . ?
C6 C7 C2 120.4(13) . . ?
O2 C8 C7 118.9(13) . . ?
O2 C8 C9 121.8(13) . . ?
C7 C8 C9 119.3(13) . . ?
C4 C9 C8 120.8(12) . . ?
C4 C9 H8 119.6 . . ?
C8 C9 H8 119.6 . . ?
C11 C10 C15 117.7(11) . . ?
C11 C10 C2 121.6(11) . . ?
C15 C10 C2 120.6(11) . . ?
C12 C11 C10 121.0(12) . . ?
C12 C11 O3 122.7(13) . . ?
C10 C11 O3 116.3(11) . . ?
C11 C12 C13 122.2(14) . . ?
C11 C12 H9 118.9 . . ?
C13 C12 H9 118.9 . . ?
C12 C13 C14 118.3(12) . . ?
C12 C13 C3 122.0(12) . . ?
C14 C13 C3 119.7(11) . . ?
O4 C14 C13 116.4(11) . . ?
O4 C14 C15 124.2(12) . . ?
C13 C14 C15 119.4(11) . . ?
C10 C15 C14 121.3(12) . . ?
C10 C15 H10 119.4 . . ?
C14 C15 H10 119.4 . . ?
C17 C16 C21 117.3(11) . . ?
C17 C16 C3 120.8(11) . . ?
C21 C16 C3 121.9(11) . . ?
C16 C17 C18 121.1(12) . . ?
C16 C17 O5 115.7(10) . . ?
C18 C17 O5 123.1(12) . . ?
C19 C18 C17 120.1(14) . . ?
C19 C18 H11 119.9 . . ?
C17 C18 H11 119.9 . . ?
C20 C19 C18 120.4(12) . . ?
C20 C19 C1 120.4(11) . 2_665 ?
C18 C19 C1 119.2(13) . 2_665 ?
O6 C20 C19 117.7(11) . . ?
O6 C20 C21 123.3(12) . . ?
C19 C20 C21 119.0(12) . . ?
C20 C21 C16 121.9(12) . . ?
C20 C21 H12 119.1 . . ?
C16 C21 H12 119.1 . . ?
C22 O1 C5 116.3(10) . . ?
O1 C22 C23 109.8(10) . . ?
O1 C22 H13 109.7 . . ?
C23 C22 H13 109.7 . . ?
O1 C22 H14 109.7 . . ?
C23 C22 H14 109.7 . . ?
H13 C22 H14 108.2 . . ?
C28 C23 C24 119.2(13) . . ?
C28 C23 C22 118.7(12) . . ?
C24 C23 C22 121.7(12) . . ?
C23 C24 C25 119.0(12) . . ?
C23 C24 H15 120.5 . . ?
C25 C24 H15 120.5 . . ?
C26 C25 C24 120.8(12) . . ?
C26 C25 H16 119.6 . . ?
C24 C25 H16 119.6 . . ?
C25 C26 C27 119.9(13) . . ?
C25 C26 H17 120.0 . . ?
C27 C26 H17 120.0 . . ?
C28 C27 C26 119.9(14) . . ?
C28 C27 H18 120.0 . . ?
C26 C27 H18 120.0 . . ?
C27 C28 C23 121.1(14) . . ?
C27 C28 H19 119.5 . . ?
C23 C28 H19 119.5 . . ?
C8 O2 C29 120.3(11) . . ?
O2 C29 C30 110.2(12) . . ?
O2 C29 H20 109.6 . . ?
C30 C29 H20 109.6 . . ?
O2 C29 H21 109.6 . . ?
C30 C29 H21 109.6 . . ?
H20 C29 H21 108.1 . . ?
C35 C30 C31 116.8(12) . . ?
C35 C30 C29 122.0(12) . . ?
C31 C30 C29 121.2(12) . . ?
C30 C31 C32 121.7(13) . . ?
C30 C31 H22 119.1 . . ?
C32 C31 H22 119.1 . . ?
C33 C32 C31 119.6(14) . . ?
C33 C32 H23 120.2 . . ?
C31 C32 H23 120.2 . . ?
C32 C33 C34 119.3(16) . . ?
C32 C33 H24 120.3 . . ?
C34 C33 H24 120.3 . . ?
C35 C34 C33 122.0(16) . . ?
C35 C34 H25 119.0 . . ?
C33 C34 H25 119.0 . . ?
C34 C35 C30 120.4(14) . . ?
C34 C35 H26 119.8 . . ?
C30 C35 H26 119.8 . . ?
C11 O3 C36 115.9(11) . . ?
O3 C36 C37 110.1(12) . . ?
O3 C36 H27 109.6 . . ?
C37 C36 H27 109.6 . . ?
O3 C36 H28 109.6 . . ?
C37 C36 H28 109.6 . . ?
H27 C36 H28 108.1 . . ?
C42 C37 C38 118.3(16) . . ?
C42 C37 C36 119.5(15) . . ?
C38 C37 C36 121.0(14) . . ?
C37 C38 C39 117.5(15) . . ?
C37 C38 H29 121.2 . . ?
C39 C38 H29 121.2 . . ?
C40 C39 C38 122.9(18) . . ?
C40 C39 H30 118.6 . . ?
C38 C39 H30 118.6 . . ?
C39 C40 C41 119.8(18) . . ?
C39 C40 H31 120.1 . . ?
C41 C40 H31 120.1 . . ?
C40 C41 C42 121(2) . . ?
C40 C41 H32 119.4 . . ?
C42 C41 H32 119.4 . . ?
C37 C42 C41 119.6(19) . . ?
C37 C42 H33 120.2 . . ?
C41 C42 H33 120.2 . . ?
C14 O4 C43 117.9(9) . . ?
O4 C43 C44 107.7(10) . . ?
O4 C43 H34 110.2 . . ?
C44 C43 H34 110.2 . . ?
O4 C43 H35 110.2 . . ?
C44 C43 H35 110.2 . . ?
H34 C43 H35 108.5 . . ?
C49 C44 C45 115.7(12) . . ?
C49 C44 C43 121.2(11) . . ?
C45 C44 C43 123.0(11) . . ?
C44 C45 C46 123.2(12) . . ?
C44 C45 H36 118.4 . . ?
C46 C45 H36 118.4 . . ?
C47 C46 C45 118.1(13) . . ?
C47 C46 H37 120.9 . . ?
C45 C46 H37 120.9 . . ?
C46 C47 C48 119.4(15) . . ?
C46 C47 H38 120.3 . . ?
C48 C47 H38 120.3 . . ?
C49 C48 C47 120.6(15) . . ?
C49 C48 H39 119.7 . . ?
C47 C48 H39 119.7 . . ?
C48 C49 C44 122.7(13) . . ?
C48 C49 H40 118.6 . . ?
C44 C49 H40 118.6 . . ?
C17 O5 C50 115.2(9) . . ?
O5 C50 C51 110.2(10) . . ?
O5 C50 H41 109.6 . . ?
C51 C50 H41 109.6 . . ?
O5 C50 H42 109.6 . . ?
C51 C50 H42 109.6 . . ?
H41 C50 H42 108.1 . . ?
C56 C51 C52 119.0(12) . . ?
C56 C51 C50 119.0(12) . . ?
C52 C51 C50 121.8(13) . . ?
C53 C52 C51 118.4(12) . . ?
C53 C52 H43 120.8 . . ?
C51 C52 H43 120.8 . . ?
C54 C53 C52 122.6(12) . . ?
C54 C53 H44 118.7 . . ?
C52 C53 H44 118.7 . . ?
C53 C54 C55 118.2(13) . . ?
C53 C54 H45 120.9 . . ?
C55 C54 H45 120.9 . . ?
C54 C55 C56 122.4(15) . . ?
C54 C55 H46 118.8 . . ?
C56 C55 H46 118.8 . . ?
C55 C56 C51 119.1(13) . . ?
C55 C56 H47 120.5 . . ?
C51 C56 H47 120.5 . . ?
C20 O6 C57 119.1(9) . . ?
O6 C57 C58 108.9(11) . . ?
O6 C57 H48 109.9 . . ?
C58 C57 H48 109.9 . . ?
O6 C57 H49 109.9 . . ?
C58 C57 H49 109.9 . . ?
H48 C57 H49 108.3 . . ?
C63 C58 C59 116.6(12) . . ?
C63 C58 C57 122.5(12) . . ?
C59 C58 C57 120.9(12) . . ?
C60 C59 C58 122.1(13) . . ?
C60 C59 H50 118.9 . . ?
C58 C59 H50 118.9 . . ?
C61 C60 C59 117.9(14) . . ?
C61 C60 H51 121.0 . . ?
C59 C60 H51 121.0 . . ?
C60 C61 C62 120.7(16) . . ?
C60 C61 H52 119.7 . . ?
C62 C61 H52 119.7 . . ?
C63 C62 C61 118.2(17) . . ?
C63 C62 H53 120.9 . . ?
C61 C62 H53 120.9 . . ?
C62 C63 C58 124.4(15) . . ?
C62 C63 H54 117.8 . . ?
C58 C63 H54 117.8 . . ?
C67 C64 C82 113(3) . 2_665 ?
C67 C64 H55 108.9 . . ?
C82 C64 H55 108.9 2_665 . ?
C67 C64 H56 108.9 . . ?
C82 C64 H56 108.9 2_665 . ?
H55 C64 H56 107.7 . . ?
C73 C65 C70 114.2(15) . . ?
C73 C65 H57 108.7 . . ?
C70 C65 H57 108.7 . . ?
C73 C65 H58 108.7 . . ?
C70 C65 H58 108.7 . . ?
H57 C65 H58 107.6 . . ?
C79 C66 C76 115.5(13) . . ?
C79 C66 H59 108.4 . . ?
C76 C66 H59 108.4 . . ?
C79 C66 H60 108.4 . . ?
C76 C66 H60 108.4 . . ?
H59 C66 H60 107.5 . . ?
C68 C67 C72 117.8(13) . . ?
C68 C67 C64 121.8(15) . . ?
C72 C67 C64 120.5(15) . . ?
C69 C68 O7 123.1(15) . . ?
C69 C68 C67 120.8(14) . . ?
O7 C68 C67 116.0(14) . . ?
C70 C69 C68 120.4(16) . . ?
C70 C69 H61 119.8 . . ?
C68 C69 H61 119.8 . . ?
C71 C70 C69 121.2(15) . . ?
C71 C70 C65 118.8(14) . . ?
C69 C70 C65 119.9(15) . . ?
O8 C71 C70 120.1(16) . . ?
O8 C71 C72 120.1(16) . . ?
C70 C71 C72 119.0(14) . . ?
C67 C72 C71 120.8(15) . . ?
C67 C72 H62 119.6 . . ?
C71 C72 H62 119.6 . . ?
C74 C73 C78 118.3(13) . . ?
C74 C73 C65 121.5(14) . . ?
C78 C73 C65 120.2(14) . . ?
C75 C74 C73 120.3(14) . . ?
C75 C74 O9 123.4(16) . . ?
C73 C74 O9 114.6(14) . . ?
C74 C75 C76 122.6(16) . . ?
C74 C75 H63 118.7 . . ?
C76 C75 H63 118.7 . . ?
C75 C76 C77 118.1(14) . . ?
C75 C76 C66 122.1(15) . . ?
C77 C76 C66 119.4(14) . . ?
O10 C77 C76 118.0(14) . . ?
O10 C77 C78 122.1(15) . . ?
C76 C77 C78 119.7(14) . . ?
C73 C78 C77 121.0(14) . . ?
C73 C78 H64 119.5 . . ?
C77 C78 H64 119.5 . . ?
C80 C79 C84 117.0(13) . . ?
C80 C79 C66 120.1(14) . . ?
C84 C79 C66 122.4(14) . . ?
C79 C80 C81 121.4(14) . . ?
C79 C80 O11 113.5(13) . . ?
C81 C80 O11 125.1(15) . . ?
C82 C81 C80 120.3(16) . . ?
C82 C81 H65 119.8 . . ?
C80 C81 H65 119.8 . . ?
C83 C82 C81 119.9(15) . . ?
C83 C82 C64 120.8(18) . 2_665 ?
C81 C82 C64 119(2) . 2_665 ?
O12 C83 C82 119.1(14) . . ?
O12 C83 C84 121.5(15) . . ?
C82 C83 C84 119.4(14) . . ?
C83 C84 C79 122.0(15) . . ?
C83 C84 H66 119.0 . . ?
C79 C84 H66 119.0 . . ?
C85 O7 C68 118.4(14) . . ?
O7 C85 C86 109.5(13) . . ?
O7 C85 H67 109.8 . . ?
C86 C85 H67 109.8 . . ?
O7 C85 H68 109.8 . . ?
C86 C85 H68 109.8 . . ?
H67 C85 H68 108.2 . . ?
C91 C86 C87 119.2(15) . . ?
C91 C86 C85 119.3(16) . . ?
C87 C86 C85 121.6(15) . . ?
C86 C87 C88 119.0(15) . . ?
C86 C87 H69 120.5 . . ?
C88 C87 H69 120.5 . . ?
C89 C88 C87 120.8(15) . . ?
C89 C88 H70 119.6 . . ?
C87 C88 H70 119.6 . . ?
C88 C89 C90 120.0(16) . . ?
C88 C89 H71 120.0 . . ?
C90 C89 H71 120.0 . . ?
C91 C90 C89 119.8(17) . . ?
C91 C90 H72 120.1 . . ?
C89 C90 H72 120.1 . . ?
C90 C91 C86 121.2(16) . . ?
C90 C91 H73 119.4 . . ?
C86 C91 H73 119.4 . . ?
C71 O8 C92 118.4(15) . . ?
O8 C92 C93 112.3(15) . . ?
O8 C92 H74 109.2 . . ?
C93 C92 H74 109.2 . . ?
O8 C92 H75 109.2 . . ?
C93 C92 H75 109.2 . . ?
H74 C92 H75 107.9 . . ?
C98 C93 C94 116.6(15) . . ?
C98 C93 C92 121.0(15) . . ?
C94 C93 C92 122.4(15) . . ?
C93 C94 C95 121.7(15) . . ?
C93 C94 H76 119.1 . . ?
C95 C94 H76 119.1 . . ?
C96 C95 C94 119.9(17) . . ?
C96 C95 H77 120.0 . . ?
C94 C95 H77 120.0 . . ?
C95 C96 C97 119.1(18) . . ?
C95 C96 H78 120.5 . . ?
C97 C96 H78 120.5 . . ?
C98 C97 C96 122.1(18) . . ?
C98 C97 H79 119.0 . . ?
C96 C97 H79 119.0 . . ?
C97 C98 C93 120.5(17) . . ?
C97 C98 H80 119.7 . . ?
C93 C98 H80 119.7 . . ?
C99 O9 C74 117.4(15) . . ?
O9 C99 C100 109.5(14) . . ?
O9 C99 H81 109.8 . . ?
C100 C99 H81 109.8 . . ?
O9 C99 H82 109.8 . . ?
C100 C99 H82 109.8 . . ?
H81 C99 H82 108.2 . . ?
C105 C100 C101 118.5(17) . . ?
C105 C100 C99 120.5(19) . . ?
C101 C100 C99 121.0(17) . . ?
C100 C101 C102 117.6(17) . . ?
C100 C101 H83 121.2 . . ?
C102 C101 H83 121.2 . . ?
C103 C102 C101 123(2) . . ?
C103 C102 H84 118.4 . . ?
C101 C102 H84 118.4 . . ?
C102 C103 C104 120(2) . . ?
C102 C103 H85 120.2 . . ?
C104 C103 H85 120.2 . . ?
C103 C104 C105 121(2) . . ?
C103 C104 H86 119.3 . . ?
C105 C104 H86 119.3 . . ?
C100 C105 C104 120(2) . . ?
C100 C105 H87 120.1 . . ?
C104 C105 H87 120.1 . . ?
C77 O10 C106 116.0(14) . . ?
O10 C106 C107 109.6(13) . . ?
O10 C106 H88 109.7 . . ?
C107 C106 H88 109.7 . . ?
O10 C106 H89 109.7 . . ?
C107 C106 H89 109.7 . . ?
H88 C106 H89 108.2 . . ?
C112 C107 C108 115.7(14) . . ?
C112 C107 C106 120.1(14) . . ?
C108 C107 C106 124.3(14) . . ?
C107 C108 C109 123.4(14) . . ?
C107 C108 H90 118.3 . . ?
C109 C108 H90 118.3 . . ?
C110 C109 C108 118.2(16) . . ?
C110 C109 H91 120.9 . . ?
C108 C109 H91 120.9 . . ?
C109 C110 C111 119.4(17) . . ?
C109 C110 H92 120.3 . . ?
C111 C110 H92 120.3 . . ?
C112 C111 C110 120.5(17) . . ?
C112 C111 H93 119.7 . . ?
C110 C111 H93 119.7 . . ?
C111 C112 C107 122.8(16) . . ?
C111 C112 H94 118.6 . . ?
C107 C112 H94 118.6 . . ?
C80 O11 C113 118.8(14) . . ?
O11 C113 C114 109.9(13) . . ?
O11 C113 H95 109.7 . . ?
C114 C113 H95 109.7 . . ?
O11 C113 H96 109.7 . . ?
C114 C113 H96 109.7 . . ?
H95 C113 H96 108.2 . . ?
C119 C114 C115 118.5(14) . . ?
C119 C114 C113 119.0(15) . . ?
C115 C114 C113 122.4(15) . . ?
C116 C115 C114 118.8(15) . . ?
C116 C115 H97 120.6 . . ?
C114 C115 H97 120.6 . . ?
C117 C116 C115 122.7(15) . . ?
C117 C116 H98 118.6 . . ?
C115 C116 H98 118.6 . . ?
C116 C117 C118 117.8(16) . . ?
C116 C117 H99 121.1 . . ?
C118 C117 H99 121.1 . . ?
C117 C118 C119 122.9(18) . . ?
C117 C118 H100 118.6 . . ?
C119 C118 H100 118.6 . . ?
C118 C119 C114 119.3(15) . . ?
C118 C119 H101 120.3 . . ?
C114 C119 H101 120.3 . . ?
C83 O12 C120 117.3(14) . . ?
O12 C120 C121 111.4(14) . . ?
O12 C120 H102 109.4 . . ?
C121 C120 H102 109.4 . . ?
O12 C120 H103 109.4 . . ?
C121 C120 H103 109.4 . . ?
H102 C120 H103 108.0 . . ?
C126 C121 C122 116.4(14) . . ?
C126 C121 C120 120.7(15) . . ?
C122 C121 C120 122.9(15) . . ?
C123 C122 C121 122.2(16) . . ?
C123 C122 H104 118.9 . . ?
C121 C122 H104 118.9 . . ?
C124 C123 C122 117.9(16) . . ?
C124 C123 H105 121.1 . . ?
C122 C123 H105 121.1 . . ?
C123 C124 C125 120.9(18) . . ?
C123 C124 H106 119.5 . . ?
C125 C124 H106 119.5 . . ?
C126 C125 C124 117.9(19) . . ?
C126 C125 H107 121.1 . . ?
C124 C125 H107 121.1 . . ?
C125 C126 C121 124.7(17) . . ?
C125 C126 H108 117.7 . . ?
C121 C126 H108 117.7 . . ?
C128 C127 C131 113.7(7) . 6 ?
C128 C127 H109 108.8 . . ?
C131 C127 H109 108.8 6 . ?
C128 C127 H110 108.8 . . ?
C131 C127 H110 108.8 6 . ?
H109 C127 H110 107.7 . . ?
C133 C128 C129 119.0(8) . . ?
C133 C128 C127 120.6(8) . . ?
C129 C128 C127 120.3(8) . . ?
O13 C129 C130 125.2(8) . . ?
O13 C129 C128 115.6(8) . . ?
C130 C129 C128 119.2(8) . . ?
C131 C130 C129 121.7(8) . . ?
C131 C130 H111 119.1 . . ?
C129 C130 H111 119.1 . . ?
C130 C131 C132 119.4(8) . . ?
C130 C131 C127 119.9(8) . 5 ?
C132 C131 C127 120.7(8) . 5 ?
O14 C132 C131 117.7(8) . . ?
O14 C132 C133 123.6(8) . . ?
C131 C132 C133 118.7(8) . . ?
C128 C133 C132 121.9(9) . . ?
C128 C133 H112 119.1 . . ?
C132 C133 H112 119.1 . . ?
C129 O13 C134 117.6(6) . . ?
O13 C134 C135 106.7(7) . . ?
O13 C134 H113 110.4 . . ?
C135 C134 H113 110.4 . . ?
O13 C134 H114 110.4 . . ?
C135 C134 H114 110.4 . . ?
H113 C134 H114 108.6 . . ?
C140 C135 C136 119.0(9) . . ?
C140 C135 C134 120.1(9) . . ?
C136 C135 C134 120.9(9) . . ?
C137 C136 C135 120.3(11) . . ?
C137 C136 H115 119.8 . . ?
C135 C136 H115 119.8 . . ?
C136 C137 C138 120.3(11) . . ?
C136 C137 H116 119.9 . . ?
C138 C137 H116 119.9 . . ?
C139 C138 C137 120.7(12) . . ?
C139 C138 H117 119.6 . . ?
C137 C138 H117 119.6 . . ?
C138 C139 C140 119.3(12) . . ?
C138 C139 H118 120.3 . . ?
C140 C139 H118 120.3 . . ?
C135 C140 C139 120.3(11) . . ?
C135 C140 H119 119.8 . . ?
C139 C140 H119 119.8 . . ?
C132 O14 C141 117.0(7) . . ?
O14 C141 C142 109.1(8) . . ?
O14 C141 H120 109.9 . . ?
C142 C141 H120 109.9 . . ?
O14 C141 H121 109.9 . . ?
C142 C141 H121 109.9 . . ?
H120 C141 H121 108.3 . . ?
C143 C142 C147 119.3(10) . . ?
C143 C142 C141 125.7(10) . . ?
C147 C142 C141 115.0(11) . . ?
C142 C143 C144 121.7(10) . . ?
C142 C143 H122 119.2 . . ?
C144 C143 H122 119.2 . . ?
C145 C144 C143 119.4(12) . . ?
C145 C144 H123 120.3 . . ?
C143 C144 H123 120.3 . . ?
C146 C145 C144 120.3(11) . . ?
C146 C145 H124 119.9 . . ?
C144 C145 H124 119.9 . . ?
C145 C146 C147 120.5(12) . . ?
C145 C146 H125 119.7 . . ?
C147 C146 H125 119.7 . . ?
C146 C147 C142 118.6(12) . . ?
C146 C147 H126 120.7 . . ?
C142 C147 H126 120.7 . . ?
C149 C148 C148 112(2) . 2_665 ?
C149 C148 H127 109.2 . . ?
C148 C148 H127 109.2 2_665 . ?
C149 C148 H128 109.2 . . ?
C148 C148 H128 109.2 2_665 . ?
H127 C148 H128 107.9 . . ?
C150 C149 C148 112.5(19) . . ?
C150 C149 H129 109.1 . . ?
C148 C149 H129 109.1 . . ?
C150 C149 H130 109.1 . . ?
C148 C149 H130 109.1 . . ?
H129 C149 H130 107.8 . . ?
C149 C150 C150 110(2) . 2_665 ?
C149 C150 H131 109.7 . . ?
C150 C150 H131 109.7 2_665 . ?
C149 C150 H132 109.7 . . ?
C150 C150 H132 109.7 2_665 . ?
H131 C150 H132 108.2 . . ?
C152 C151 C151 111.3(18) . 2_665 ?
C152 C151 H133 109.4 . . ?
C151 C151 H133 109.4 2_665 . ?
C152 C151 H134 109.4 . . ?
C151 C151 H134 109.4 2_665 . ?
H133 C151 H134 108.0 . . ?
C153 C152 C151 113.1(17) . . ?
C153 C152 H135 109.0 . . ?
C151 C152 H135 109.0 . . ?
C153 C152 H136 109.0 . . ?
C151 C152 H136 109.0 . . ?
H135 C152 H136 107.8 . . ?
C152 C153 C153 112.0(15) . 2_665 ?
C152 C153 H137 109.2 . . ?
C153 C153 H137 109.2 2_665 . ?
C152 C153 H138 109.2 . . ?
C153 C153 H138 109.2 2_665 . ?
H137 C153 H138 107.9 . . ?
C159 C154 C155 107(2) . . ?
C159 C154 H139 110.3 . . ?
C155 C154 H139 110.3 . . ?
C159 C154 H140 110.3 . . ?
C155 C154 H140 110.3 . . ?
H139 C154 H140 108.5 . . ?
C156 C155 C154 107.1(19) . . ?
C156 C155 H141 110.3 . . ?
C154 C155 H141 110.3 . . ?
C156 C155 H142 110.3 . . ?
C154 C155 H142 110.3 . . ?
H141 C155 H142 108.5 . . ?
C155 C156 C157 107.0(19) . . ?
C155 C156 H143 110.3 . . ?
C157 C156 H143 110.3 . . ?
C155 C156 H144 110.3 . . ?
C157 C156 H144 110.3 . . ?
H143 C156 H144 108.6 . . ?
C158 C157 C156 108.0(19) . . ?
C158 C157 H145 110.1 . . ?
C156 C157 H145 110.1 . . ?
C158 C157 H146 110.1 . . ?
C156 C157 H146 110.1 . . ?
H145 C157 H146 108.4 . . ?
C159 C158 C157 108.5(18) . . ?
C159 C158 H147 110.0 . . ?
C157 C158 H147 110.0 . . ?
C159 C158 H148 110.0 . . ?
C157 C158 H148 110.0 . . ?
H147 C158 H148 108.4 . . ?
C158 C159 C154 106.5(18) . . ?
C158 C159 H149 110.4 . . ?
C154 C159 H149 110.4 . . ?
C158 C159 H150 110.4 . . ?
C154 C159 H150 110.4 . . ?
H149 C159 H150 108.6 . . ?
C161 C160 C165 106.2(19) . . ?
C161 C160 H151 110.5 . . ?
C165 C160 H151 110.5 . . ?
C161 C160 H152 110.5 . . ?
C165 C160 H152 110.5 . . ?
H151 C160 H152 108.7 . . ?
C162 C161 C160 114.1(19) . . ?
C162 C161 H153 108.7 . . ?
C160 C161 H153 108.7 . . ?
C162 C161 H154 108.7 . . ?
C160 C161 H154 108.7 . . ?
H153 C161 H154 107.6 . . ?
C161 C162 C163 116.8(15) . . ?
C161 C162 H155 108.1 . . ?
C163 C162 H155 108.1 . . ?
C161 C162 H156 108.1 . . ?
C163 C162 H156 108.1 . . ?
H155 C162 H156 107.3 . . ?
C164 C163 C162 118.5(14) . . ?
C164 C163 H157 107.7 . . ?
C162 C163 H157 107.7 . . ?
C164 C163 H158 107.7 . . ?
C162 C163 H158 107.7 . . ?
H157 C163 H158 107.1 . . ?
C163 C164 C165 119.1(14) . . ?
C163 C164 H159 107.5 . . ?
C165 C164 H159 107.5 . . ?
C163 C164 H160 107.5 . . ?
C165 C164 H160 107.5 . . ?
H159 C164 H160 107.0 . . ?
C164 C165 C160 111.7(16) . . ?
C164 C165 H161 109.3 . . ?
C160 C165 H161 109.3 . . ?
C164 C165 H162 109.3 . . ?
C160 C165 H162 109.3 . . ?
H161 C165 H162 107.9 . . ?
C167 C166 C171 108(2) . . ?
C167 C166 H163 110.0 . . ?
C171 C166 H163 110.0 . . ?
C167 C166 H164 110.0 . . ?
C171 C166 H164 110.0 . . ?
H163 C166 H164 108.4 . . ?
C168 C167 C166 109(3) . . ?
C168 C167 H165 109.8 . . ?
C166 C167 H165 109.8 . . ?
C168 C167 H166 109.8 . . ?
C166 C167 H166 109.8 . . ?
H165 C167 H166 108.2 . . ?
C169 C168 C167 111(3) . . ?
C169 C168 H167 109.3 . . ?
C167 C168 H167 109.3 . . ?
C169 C168 H168 109.3 . . ?
C167 C168 H168 109.3 . . ?
H167 C168 H168 108.0 . . ?
C168 C169 C170 112(2) . . ?
C168 C169 H169 109.2 . . ?
C170 C169 H169 109.2 . . ?
C168 C169 H170 109.2 . . ?
C170 C169 H170 109.2 . . ?
H169 C169 H170 107.9 . . ?
C169 C170 C171 112(3) . . ?
C169 C170 H171 109.3 . . ?
C171 C170 H171 109.3 . . ?
C169 C170 H172 109.3 . . ?
C171 C170 H172 109.3 . . ?
H171 C170 H172 108.0 . . ?
C170 C171 C166 110(3) . . ?
C170 C171 H173 109.7 . . ?
C166 C171 H173 109.7 . . ?
C170 C171 H174 109.7 . . ?
C166 C171 H174 109.7 . . ?
H173 C171 H174 108.2 . . ?
C173 C172 C177 112(3) . . ?
C173 C172 H175 109.1 . . ?
C177 C172 H175 109.1 . . ?
C173 C172 H176 109.1 . . ?
C177 C172 H176 109.1 . . ?
H175 C172 H176 107.9 . . ?
C172 C173 C174 113(2) . . ?
C172 C173 H177 109.0 . . ?
C174 C173 H177 109.0 . . ?
C172 C173 H178 109.0 . . ?
C174 C173 H178 109.0 . . ?
H177 C173 H178 107.8 . . ?
C173 C174 C175 111(3) . . ?
C173 C174 H179 109.4 . . ?
C175 C174 H179 109.4 . . ?
C173 C174 H180 109.4 . . ?
C175 C174 H180 109.4 . . ?
H179 C174 H180 108.0 . . ?
C174 C175 C176 110(3) . . ?
C174 C175 H181 109.7 . . ?
C176 C175 H181 109.7 . . ?
C174 C175 H182 109.7 . . ?
C176 C175 H182 109.7 . . ?
H181 C175 H182 108.2 . . ?
C177 C176 C175 109(2) . . ?
C177 C176 H183 109.9 . . ?
C175 C176 H183 109.9 . . ?
C177 C176 H184 109.9 . . ?
C175 C176 H184 109.9 . . ?
H183 C176 H184 108.3 . . ?
C172 C177 C176 111(3) . . ?
C172 C177 H185 109.5 . . ?
C176 C177 H185 109.5 . . ?
C172 C177 H186 109.5 . . ?
C176 C177 H186 109.5 . . ?
H185 C177 H186 108.1 . . ?
C179 C178 C183 111(3) . . ?
C179 C178 H187 109.4 . . ?
C183 C178 H187 109.4 . . ?
C179 C178 H188 109.4 . . ?
C183 C178 H188 109.4 . . ?
H187 C178 H188 108.0 . . ?
C178 C179 C180 112(3) . . ?
C178 C179 H189 109.2 . . ?
C180 C179 H189 109.2 . . ?
C178 C179 H190 109.2 . . ?
C180 C179 H190 109.2 . . ?
H189 C179 H190 107.9 . . ?
C179 C180 C181 111(3) . . ?
C179 C180 H191 109.5 . . ?
C181 C180 H191 109.5 . . ?
C179 C180 H192 109.5 . . ?
C181 C180 H192 109.5 . . ?
H191 C180 H192 108.1 . . ?
C182 C181 C180 111(3) . . ?
C182 C181 H193 109.5 . . ?
C180 C181 H193 109.5 . . ?
C182 C181 H194 109.5 . . ?
C180 C181 H194 109.5 . . ?
H193 C181 H194 108.1 . . ?
C183 C182 C181 111(3) . . ?
C183 C182 H195 109.5 . . ?
C181 C182 H195 109.5 . . ?
C183 C182 H196 109.5 . . ?
C181 C182 H196 109.5 . . ?
H195 C182 H196 108.0 . . ?
C182 C183 C178 111(3) . . ?
C182 C183 H197 109.5 . . ?
C178 C183 H197 109.5 . . ?
C182 C183 H198 109.5 . . ?
C178 C183 H198 109.5 . . ?
H197 C183 H198 108.1 . . ?
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 C4 1.484(16) . ?
C1 C19 1.533(17) 2_665 ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C10 1.491(17) . ?
C2 C7 1.552(17) . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C16 1.490(16) . ?
C3 C13 1.533(16) . ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 C5 1.403(17) . ?
C4 C9 1.409(17) . ?
C5 C6 1.39(2) . ?
C5 O1 1.407(16) . ?
C6 C7 1.38(2) . ?
C6 H7 0.9500 . ?
C7 C8 1.370(19) . ?
C8 O2 1.339(16) . ?
C8 C9 1.42(2) . ?
C9 H8 0.9500 . ?
C10 C11 1.394(17) . ?
C10 C15 1.403(17) . ?
C11 C12 1.37(2) . ?
C11 O3 1.410(16) . ?
C12 C13 1.391(19) . ?
C12 H9 0.9500 . ?
C13 C14 1.399(18) . ?
C14 O4 1.340(15) . ?
C14 C15 1.409(18) . ?
C15 H10 0.9500 . ?
C16 C17 1.389(17) . ?
C16 C21 1.411(16) . ?
C17 C18 1.40(2) . ?
C17 O5 1.410(15) . ?
C18 C19 1.386(19) . ?
C18 H11 0.9500 . ?
C19 C20 1.384(18) . ?
C19 C1 1.533(17) 2_665 ?
C20 O6 1.342(15) . ?
C20 C21 1.396(18) . ?
C21 H12 0.9500 . ?
O1 C22 1.404(15) . ?
C22 C23 1.513(18) . ?
C22 H13 0.9900 . ?
C22 H14 0.9900 . ?
C23 C28 1.393(19) . ?
C23 C24 1.407(18) . ?
C24 C25 1.412(17) . ?
C24 H15 0.9500 . ?
C25 C26 1.371(18) . ?
C25 H16 0.9500 . ?
C26 C27 1.40(2) . ?
C26 H17 0.9500 . ?
C27 C28 1.38(2) . ?
C27 H18 0.9500 . ?
C28 H19 0.9500 . ?
O2 C29 1.432(16) . ?
C29 C30 1.476(19) . ?
C29 H20 0.9900 . ?
C29 H21 0.9900 . ?
C30 C35 1.380(18) . ?
C30 C31 1.391(19) . ?
C31 C32 1.405(19) . ?
C31 H22 0.9500 . ?
C32 C33 1.33(2) . ?
C32 H23 0.9500 . ?
C33 C34 1.38(3) . ?
C33 H24 0.9500 . ?
C34 C35 1.36(2) . ?
C34 H25 0.9500 . ?
C35 H26 0.9500 . ?
O3 C36 1.410(16) . ?
C36 C37 1.51(2) . ?
C36 H27 0.9900 . ?
C36 H28 0.9900 . ?
C37 C42 1.38(2) . ?
C37 C38 1.42(2) . ?
C38 C39 1.418(18) . ?
C38 H29 0.9500 . ?
C39 C40 1.32(3) . ?
C39 H30 0.9500 . ?
C40 C41 1.33(3) . ?
C40 H31 0.9500 . ?
C41 C42 1.42(3) . ?
C41 H32 0.9500 . ?
C42 H33 0.9500 . ?
O4 C43 1.443(14) . ?
C43 C44 1.488(18) . ?
C43 H34 0.9900 . ?
C43 H35 0.9900 . ?
C44 C49 1.386(17) . ?
C44 C45 1.395(17) . ?
C45 C46 1.405(17) . ?
C45 H36 0.9500 . ?
C46 C47 1.37(2) . ?
C46 H37 0.9500 . ?
C47 C48 1.40(2) . ?
C47 H38 0.9500 . ?
C48 C49 1.35(2) . ?
C48 H39 0.9500 . ?
C49 H40 0.9500 . ?
O5 C50 1.423(15) . ?
C50 C51 1.494(18) . ?
C50 H41 0.9900 . ?
C50 H42 0.9900 . ?
C51 C56 1.395(19) . ?
C51 C52 1.413(18) . ?
C52 C53 1.393(17) . ?
C52 H43 0.9500 . ?
C53 C54 1.357(19) . ?
C53 H44 0.9500 . ?
C54 C55 1.36(2) . ?
C54 H45 0.9500 . ?
C55 C56 1.38(2) . ?
C55 H46 0.9500 . ?
C56 H47 0.9500 . ?
O6 C57 1.443(15) . ?
C57 C58 1.463(18) . ?
C57 H48 0.9900 . ?
C57 H49 0.9900 . ?
C58 C63 1.374(17) . ?
C58 C59 1.394(18) . ?
C59 C60 1.390(18) . ?
C59 H50 0.9500 . ?
C60 C61 1.39(2) . ?
C60 H51 0.9500 . ?
C61 C62 1.41(3) . ?
C61 H52 0.9500 . ?
C62 C63 1.34(2) . ?
C62 H53 0.9500 . ?
C63 H54 0.9500 . ?
C64 C67 1.483(18) . ?
C64 C82 1.56(4) 2_665 ?
C64 H55 0.9900 . ?
C64 H56 0.9900 . ?
C65 C73 1.492(18) . ?
C65 C70 1.555(18) . ?
C65 H57 0.9900 . ?
C65 H58 0.9900 . ?
C66 C79 1.492(17) . ?
C66 C76 1.534(18) . ?
C66 H59 0.9900 . ?
C66 H60 0.9900 . ?
C67 C68 1.406(18) . ?
C67 C72 1.408(18) . ?
C68 C69 1.39(2) . ?
C68 O7 1.404(17) . ?
C69 C70 1.38(2) . ?
C69 H61 0.9500 . ?
C70 C71 1.37(2) . ?
C71 O8 1.343(18) . ?
C71 C72 1.43(2) . ?
C72 H62 0.9500 . ?
C73 C74 1.398(18) . ?
C73 C78 1.399(18) . ?
C74 C75 1.37(2) . ?
C74 O9 1.412(17) . ?
C75 C76 1.39(2) . ?
C75 H63 0.9500 . ?
C76 C77 1.397(19) . ?
C77 O10 1.343(17) . ?
C77 C78 1.41(2) . ?
C78 H64 0.9500 . ?
C79 C80 1.396(18) . ?
C79 C84 1.409(18) . ?
C80 C81 1.40(2) . ?
C80 O11 1.406(17) . ?
C81 C82 1.39(2) . ?
C81 H65 0.9500 . ?
C82 C83 1.382(19) . ?
C82 C64 1.56(4) 2_665 ?
C83 O12 1.345(17) . ?
C83 C84 1.399(19) . ?
C84 H66 0.9500 . ?
O7 C85 1.402(16) . ?
C85 C86 1.52(2) . ?
C85 H67 0.9900 . ?
C85 H68 0.9900 . ?
C86 C91 1.39(2) . ?
C86 C87 1.405(19) . ?
C87 C88 1.413(18) . ?
C87 H69 0.9500 . ?
C88 C89 1.371(19) . ?
C88 H70 0.9500 . ?
C89 C90 1.40(2) . ?
C89 H71 0.9500 . ?
C90 C91 1.38(2) . ?
C90 H72 0.9500 . ?
C91 H73 0.9500 . ?
O8 C92 1.431(18) . ?
C92 C93 1.47(2) . ?
C92 H74 0.9900 . ?
C92 H75 0.9900 . ?
C93 C98 1.383(19) . ?
C93 C94 1.39(2) . ?
C94 C95 1.40(2) . ?
C94 H76 0.9500 . ?
C95 C96 1.33(2) . ?
C95 H77 0.9500 . ?
C96 C97 1.38(3) . ?
C96 H78 0.9500 . ?
C97 C98 1.36(2) . ?
C97 H79 0.9500 . ?
C98 H80 0.9500 . ?
O9 C99 1.408(17) . ?
C99 C100 1.51(2) . ?
C99 H81 0.9900 . ?
C99 H82 0.9900 . ?
C100 C105 1.37(2) . ?
C100 C101 1.41(2) . ?
C101 C102 1.417(19) . ?
C101 H83 0.9500 . ?
C102 C103 1.32(3) . ?
C102 H84 0.9500 . ?
C103 C104 1.33(3) . ?
C103 H85 0.9500 . ?
C104 C105 1.42(3) . ?
C104 H86 0.9500 . ?
C105 H87 0.9500 . ?
O10 C106 1.443(16) . ?
C106 C107 1.485(19) . ?
C106 H88 0.9900 . ?
C106 H89 0.9900 . ?
C107 C112 1.388(18) . ?
C107 C108 1.393(19) . ?
C108 C109 1.405(18) . ?
C108 H90 0.9500 . ?
C109 C110 1.37(2) . ?
C109 H91 0.9500 . ?
C110 C111 1.41(3) . ?
C110 H92 0.9500 . ?
C111 C112 1.35(2) . ?
C111 H93 0.9500 . ?
C112 H94 0.9500 . ?
O11 C113 1.417(17) . ?
C113 C114 1.497(19) . ?
C113 H95 0.9900 . ?
C113 H96 0.9900 . ?
C114 C119 1.39(2) . ?
C114 C115 1.412(19) . ?
C115 C116 1.392(18) . ?
C115 H97 0.9500 . ?
C116 C117 1.36(2) . ?
C116 H98 0.9500 . ?
C117 C118 1.36(2) . ?
C117 H99 0.9500 . ?
C118 C119 1.38(2) . ?
C118 H100 0.9500 . ?
C119 H101 0.9500 . ?
O12 C120 1.440(17) . ?
C120 C121 1.459(19) . ?
C120 H102 0.9900 . ?
C120 H103 0.9900 . ?
C121 C126 1.378(18) . ?
C121 C122 1.393(19) . ?
C122 C123 1.39(2) . ?
C122 H104 0.9500 . ?
C123 C124 1.39(2) . ?
C123 H105 0.9500 . ?
C124 C125 1.41(3) . ?
C124 H106 0.9500 . ?
C125 C126 1.34(2) . ?
C125 H107 0.9500 . ?
C126 H108 0.9500 . ?
C127 C128 1.504(11) . ?
C127 C131 1.533(11) 6 ?
C127 H109 0.9900 . ?
C127 H110 0.9900 . ?
C128 C133 1.345(13) . ?
C128 C129 1.414(12) . ?
C129 O13 1.380(11) . ?
C129 C130 1.407(13) . ?
C130 C131 1.375(12) . ?
C130 H111 0.9500 . ?
C131 C132 1.386(12) . ?
C131 C127 1.533(11) 5 ?
C132 O14 1.356(11) . ?
C132 C133 1.444(13) . ?
C133 H112 0.9500 . ?
O13 C134 1.428(11) . ?
C134 C135 1.528(12) . ?
C134 H113 0.9900 . ?
C134 H114 0.9900 . ?
C135 C140 1.369(13) . ?
C135 C136 1.401(14) . ?
C136 C137 1.360(15) . ?
C136 H115 0.9500 . ?
C137 C138 1.402(19) . ?
C137 H116 0.9500 . ?
C138 C139 1.33(2) . ?
C138 H117 0.9500 . ?
C139 C140 1.429(16) . ?
C139 H118 0.9500 . ?
C140 H119 0.9500 . ?
O14 C141 1.431(11) . ?
C141 C142 1.516(14) . ?
C141 H120 0.9900 . ?
C141 H121 0.9900 . ?
C142 C143 1.332(16) . ?
C142 C147 1.417(15) . ?
C143 C144 1.397(14) . ?
C143 H122 0.9500 . ?
C144 C145 1.369(16) . ?
C144 H123 0.9500 . ?
C145 C146 1.36(2) . ?
C145 H124 0.9500 . ?
C146 C147 1.400(17) . ?
C146 H125 0.9500 . ?
C147 H126 0.9500 . ?
C148 C149 1.53(2) . ?
C148 C148 1.56(3) 2_665 ?
C148 H127 0.9900 . ?
C148 H128 0.9900 . ?
C149 C150 1.53(2) . ?
C149 H129 0.9900 . ?
C149 H130 0.9900 . ?
C150 C150 1.54(3) 2_665 ?
C150 H131 0.9900 . ?
C150 H132 0.9900 . ?
C151 C152 1.53(2) . ?
C151 C151 1.56(3) 2_665 ?
C151 H133 0.9900 . ?
C151 H134 0.9900 . ?
C152 C153 1.51(2) . ?
C152 H135 0.9900 . ?
C152 H136 0.9900 . ?
C153 C153 1.55(3) 2_665 ?
C153 H137 0.9900 . ?
C153 H138 0.9900 . ?
C154 C159 1.57(3) . ?
C154 C155 1.58(3) . ?
C154 H139 0.9900 . ?
C154 H140 0.9900 . ?
C155 C156 1.54(2) . ?
C155 H141 0.9900 . ?
C155 H142 0.9900 . ?
C156 C157 1.57(2) . ?
C156 H143 0.9900 . ?
C156 H144 0.9900 . ?
C157 C158 1.56(2) . ?
C157 H145 0.9900 . ?
C157 H146 0.9900 . ?
C158 C159 1.56(2) . ?
C158 H147 0.9900 . ?
C158 H148 0.9900 . ?
C159 H149 0.9900 . ?
C159 H150 0.9900 . ?
C160 C161 1.54(3) . ?
C160 C165 1.59(2) . ?
C160 H151 0.9900 . ?
C160 H152 0.9900 . ?
C161 C162 1.49(2) . ?
C161 H153 0.9900 . ?
C161 H154 0.9900 . ?
C162 C163 1.52(2) . ?
C162 H155 0.9900 . ?
C162 H156 0.9900 . ?
C163 C164 1.46(2) . ?
C163 H157 0.9900 . ?
C163 H158 0.9900 . ?
C164 C165 1.48(2) . ?
C164 H159 0.9900 . ?
C164 H160 0.9900 . ?
C165 H161 0.9900 . ?
C165 H162 0.9900 . ?
C166 C167 1.55(3) . ?
C166 C171 1.55(3) . ?
C166 H163 0.9900 . ?
C166 H164 0.9900 . ?
C167 C168 1.54(3) . ?
C167 H165 0.9900 . ?
C167 H166 0.9900 . ?
C168 C169 1.53(3) . ?
C168 H167 0.9900 . ?
C168 H168 0.9900 . ?
C169 C170 1.53(3) . ?
C169 H169 0.9900 . ?
C169 H170 0.9900 . ?
C170 C171 1.54(3) . ?
C170 H171 0.9900 . ?
C170 H172 0.9900 . ?
C171 H173 0.9900 . ?
C171 H174 0.9900 . ?
C172 C173 1.53(3) . ?
C172 C177 1.53(3) . ?
C172 H175 0.9900 . ?
C172 H176 0.9900 . ?
C173 C174 1.53(3) . ?
C173 H177 0.9900 . ?
C173 H178 0.9900 . ?
C174 C175 1.54(3) . ?
C174 H179 0.9900 . ?
C174 H180 0.9900 . ?
C175 C176 1.55(3) . ?
C175 H181 0.9900 . ?
C175 H182 0.9900 . ?
C176 C177 1.54(3) . ?
C176 H183 0.9900 . ?
C176 H184 0.9900 . ?
C177 H185 0.9900 . ?
C177 H186 0.9900 . ?
C178 C179 1.52(3) . ?
C178 C183 1.54(3) . ?
C178 H187 0.9900 . ?
C178 H188 0.9900 . ?
C179 C180 1.54(3) . ?
C179 H189 0.9900 . ?
C179 H190 0.9900 . ?
C180 C181 1.54(3) . ?
C180 H191 0.9900 . ?
C180 H192 0.9900 . ?
C181 C182 1.54(3) . ?
C181 H193 0.9900 . ?
C181 H194 0.9900 . ?
C182 C183 1.53(3) . ?
C182 H195 0.9900 . ?
C182 H196 0.9900 . ?
C183 H197 0.9900 . ?
C183 H198 0.9900 . ?
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
C19 C1 C4 C5 90.1(15) 2_665 . . . ?
C19 C1 C4 C9 -91.3(15) 2_665 . . . ?
C9 C4 C5 C6 -5(2) . . . . ?
C1 C4 C5 C6 174(2) . . . . ?
C9 C4 C5 O1 178.1(12) . . . . ?
C1 C4 C5 O1 -3.3(17) . . . . ?
C4 C5 C6 C7 6(4) . . . . ?
O1 C5 C6 C7 -177(2) . . . . ?
C5 C6 C7 C8 -2(4) . . . . ?
C5 C6 C7 C2 178(2) . . . . ?
C10 C2 C7 C8 88.6(16) . . . . ?
C10 C2 C7 C6 -91(2) . . . . ?
C6 C7 C8 O2 178(2) . . . . ?
C2 C7 C8 O2 -1(2) . . . . ?
C6 C7 C8 C9 -2(3) . . . . ?
C2 C7 C8 C9 177.7(12) . . . . ?
C5 C4 C9 C8 0.5(18) . . . . ?
C1 C4 C9 C8 -178.1(12) . . . . ?
O2 C8 C9 C4 -177.8(13) . . . . ?
C7 C8 C9 C4 3(2) . . . . ?
C7 C2 C10 C11 92.4(15) . . . . ?
C7 C2 C10 C15 -90.9(15) . . . . ?
C15 C10 C11 C12 -2(2) . . . . ?
C2 C10 C11 C12 174.5(15) . . . . ?
C15 C10 C11 O3 178.1(12) . . . . ?
C2 C10 C11 O3 -5.1(18) . . . . ?
C10 C11 C12 C13 1(3) . . . . ?
O3 C11 C12 C13 -178.9(16) . . . . ?
C11 C12 C13 C14 1(3) . . . . ?
C11 C12 C13 C3 -177.6(15) . . . . ?
C16 C3 C13 C12 -93.2(17) . . . . ?
C16 C3 C13 C14 87.8(15) . . . . ?
C12 C13 C14 O4 177.8(15) . . . . ?
C3 C13 C14 O4 -3.2(18) . . . . ?
C12 C13 C14 C15 -3(2) . . . . ?
C3 C13 C14 C15 175.6(11) . . . . ?
C11 C10 C15 C14 0.2(18) . . . . ?
C2 C10 C15 C14 -176.7(12) . . . . ?
O4 C14 C15 C10 -178.6(12) . . . . ?
C13 C14 C15 C10 3(2) . . . . ?
C13 C3 C16 C17 90.8(14) . . . . ?
C13 C3 C16 C21 -90.4(15) . . . . ?
C21 C16 C17 C18 -5(2) . . . . ?
C3 C16 C17 C18 173.8(16) . . . . ?
C21 C16 C17 O5 177.1(12) . . . . ?
C3 C16 C17 O5 -4.0(17) . . . . ?
C16 C17 C18 C19 5(3) . . . . ?
O5 C17 C18 C19 -177.6(16) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C17 C18 C19 C1 179.3(16) . . . 2_665 ?
C18 C19 C20 O6 175.8(17) . . . . ?
C1 C19 C20 O6 -5(2) 2_665 . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
C1 C19 C20 C21 177.9(12) 2_665 . . . ?
O6 C20 C21 C16 -176.1(13) . . . . ?
C19 C20 C21 C16 1(2) . . . . ?
C17 C16 C21 C20 2.2(18) . . . . ?
C3 C16 C21 C20 -176.6(12) . . . . ?
C6 C5 O1 C22 4(3) . . . . ?
C4 C5 O1 C22 -179.6(12) . . . . ?
C5 O1 C22 C23 175.5(12) . . . . ?
O1 C22 C23 C28 -173.6(15) . . . . ?
O1 C22 C23 C24 13(2) . . . . ?
C28 C23 C24 C25 3(2) . . . . ?
C22 C23 C24 C25 175.6(13) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C26 C27 C28 C23 0(3) . . . . ?
C24 C23 C28 C27 -2(3) . . . . ?
C22 C23 C28 C27 -175.1(16) . . . . ?
C7 C8 O2 C29 -175.0(13) . . . . ?
C9 C8 O2 C29 6(2) . . . . ?
C8 O2 C29 C30 171.6(12) . . . . ?
O2 C29 C30 C35 -145.3(13) . . . . ?
O2 C29 C30 C31 34.6(19) . . . . ?
C35 C30 C31 C32 -4(2) . . . . ?
C29 C30 C31 C32 176.5(14) . . . . ?
C30 C31 C32 C33 3(2) . . . . ?
C31 C32 C33 C34 -2(3) . . . . ?
C32 C33 C34 C35 0(3) . . . . ?
C33 C34 C35 C30 0(3) . . . . ?
C31 C30 C35 C34 2(2) . . . . ?
C29 C30 C35 C34 -178.1(15) . . . . ?
C12 C11 O3 C36 2(2) . . . . ?
C10 C11 O3 C36 -177.9(13) . . . . ?
C11 O3 C36 C37 172.7(13) . . . . ?
O3 C36 C37 C42 -179.6(17) . . . . ?
O3 C36 C37 C38 13(2) . . . . ?
C42 C37 C38 C39 10(2) . . . . ?
C36 C37 C38 C39 176.9(14) . . . . ?
C37 C38 C39 C40 -6(2) . . . . ?
C38 C39 C40 C41 1(3) . . . . ?
C39 C40 C41 C42 2(4) . . . . ?
C38 C37 C42 C41 -7(3) . . . . ?
C36 C37 C42 C41 -175(2) . . . . ?
C40 C41 C42 C37 2(4) . . . . ?
C13 C14 O4 C43 -178.4(11) . . . . ?
C15 C14 O4 C43 2.9(19) . . . . ?
C14 O4 C43 C44 176.2(11) . . . . ?
O4 C43 C44 C49 -145.5(12) . . . . ?
O4 C43 C44 C45 32.8(17) . . . . ?
C49 C44 C45 C46 -4(2) . . . . ?
C43 C44 C45 C46 177.3(13) . . . . ?
C44 C45 C46 C47 4(2) . . . . ?
C45 C46 C47 C48 -1(3) . . . . ?
C46 C47 C48 C49 -2(3) . . . . ?
C47 C48 C49 C44 2(3) . . . . ?
C45 C44 C49 C48 1(2) . . . . ?
C43 C44 C49 C48 179.2(16) . . . . ?
C16 C17 O5 C50 179.5(12) . . . . ?
C18 C17 O5 C50 2(2) . . . . ?
C17 O5 C50 C51 173.1(13) . . . . ?
O5 C50 C51 C56 -166.7(14) . . . . ?
O5 C50 C51 C52 19(2) . . . . ?
C56 C51 C52 C53 0(2) . . . . ?
C50 C51 C52 C53 173.9(14) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C52 C53 C54 C55 -2(2) . . . . ?
C53 C54 C55 C56 6(3) . . . . ?
C54 C55 C56 C51 -7(3) . . . . ?
C52 C51 C56 C55 4(3) . . . . ?
C50 C51 C56 C55 -170.5(17) . . . . ?
C19 C20 O6 C57 179.2(12) . . . . ?
C21 C20 O6 C57 -4(2) . . . . ?
C20 O6 C57 C58 174.5(12) . . . . ?
O6 C57 C58 C63 -137.8(13) . . . . ?
O6 C57 C58 C59 41.1(16) . . . . ?
C63 C58 C59 C60 -2(2) . . . . ?
C57 C58 C59 C60 179.3(13) . . . . ?
C58 C59 C60 C61 2(2) . . . . ?
C59 C60 C61 C62 -1(3) . . . . ?
C60 C61 C62 C63 -1(3) . . . . ?
C61 C62 C63 C58 2(3) . . . . ?
C59 C58 C63 C62 0(2) . . . . ?
C57 C58 C63 C62 178.5(16) . . . . ?
C82 C64 C67 C68 94(3) 2_665 . . . ?
C82 C64 C67 C72 -86(3) 2_665 . . . ?
C72 C67 C68 C69 0.0(4) . . . . ?
C64 C67 C68 C69 180(3) . . . . ?
C72 C67 C68 O7 176(3) . . . . ?
C64 C67 C68 O7 -4(3) . . . . ?
O7 C68 C69 C70 -176(3) . . . . ?
C67 C68 C69 C70 -0.1(5) . . . . ?
C68 C69 C70 C71 0.4(10) . . . . ?
C68 C69 C70 C65 -179(2) . . . . ?
C73 C65 C70 C71 88(2) . . . . ?
C73 C65 C70 C69 -92(2) . . . . ?
C69 C70 C71 O8 169(5) . . . . ?
C65 C70 C71 O8 -12(5) . . . . ?
C69 C70 C71 C72 -0.5(13) . . . . ?
C65 C70 C71 C72 179(2) . . . . ?
C68 C67 C72 C71 -0.1(10) . . . . ?
C64 C67 C72 C71 180(3) . . . . ?
O8 C71 C72 C67 -169(5) . . . . ?
C70 C71 C72 C67 0.4(13) . . . . ?
C70 C65 C73 C74 90(2) . . . . ?
C70 C65 C73 C78 -92(2) . . . . ?
C78 C73 C74 C75 0.0(5) . . . . ?
C65 C73 C74 C75 178(2) . . . . ?
C78 C73 C74 O9 166(3) . . . . ?
C65 C73 C74 O9 -16(3) . . . . ?
C73 C74 C75 C76 -0.1(5) . . . . ?
O9 C74 C75 C76 -165(3) . . . . ?
C74 C75 C76 C77 0.3(10) . . . . ?
C74 C75 C76 C66 -172(2) . . . . ?
C79 C66 C76 C75 -90(2) . . . . ?
C79 C66 C76 C77 98(2) . . . . ?
C75 C76 C77 O10 -175(4) . . . . ?
C66 C76 C77 O10 -2(4) . . . . ?
C75 C76 C77 C78 -0.5(13) . . . . ?
C66 C76 C77 C78 172(2) . . . . ?
C74 C73 C78 C77 -0.2(10) . . . . ?
C65 C73 C78 C77 -179(3) . . . . ?
O10 C77 C78 C73 174(4) . . . . ?
C76 C77 C78 C73 0.4(14) . . . . ?
C76 C66 C79 C80 90(2) . . . . ?
C76 C66 C79 C84 -97(2) . . . . ?
C84 C79 C80 C81 0.0(4) . . . . ?
C66 C79 C80 C81 173(2) . . . . ?
C84 C79 C80 O11 178(3) . . . . ?
C66 C79 C80 O11 -10(3) . . . . ?
C79 C80 C81 C82 -0.1(5) . . . . ?
O11 C80 C81 C82 -177(3) . . . . ?
C80 C81 C82 C83 0.3(10) . . . . ?
C80 C81 C82 C64 -178(2) . . . 2_665 ?
C81 C82 C83 O12 -178(4) . . . . ?
C64 C82 C83 O12 0(4) 2_665 . . . ?
C81 C82 C83 C84 -0.5(13) . . . . ?
C64 C82 C83 C84 178(2) 2_665 . . . ?
O12 C83 C84 C79 178(4) . . . . ?
C82 C83 C84 C79 0.4(14) . . . . ?
C80 C79 C84 C83 -0.2(10) . . . . ?
C66 C79 C84 C83 -173(2) . . . . ?
C69 C68 O7 C85 1(4) . . . . ?
C67 C68 O7 C85 -175(3) . . . . ?
C68 O7 C85 C86 168(2) . . . . ?
O7 C85 C86 C91 -135(3) . . . . ?
O7 C85 C86 C87 45(3) . . . . ?
C91 C86 C87 C88 0.0(6) . . . . ?
C85 C86 C87 C88 -180.0(4) . . . . ?
C86 C87 C88 C89 0.0(9) . . . . ?
C87 C88 C89 C90 0.0(13) . . . . ?
C88 C89 C90 C91 0.1(13) . . . . ?
C89 C90 C91 C86 -0.2(13) . . . . ?
C87 C86 C91 C90 0.1(9) . . . . ?
C85 C86 C91 C90 -179.9(6) . . . . ?
C70 C71 O8 C92 -180(4) . . . . ?
C72 C71 O8 C92 -10(8) . . . . ?
C71 O8 C92 C93 -173(5) . . . . ?
O8 C92 C93 C98 -161(4) . . . . ?
O8 C92 C93 C94 19(4) . . . . ?
C98 C93 C94 C95 -0.1(6) . . . . ?
C92 C93 C94 C95 -179.9(4) . . . . ?
C93 C94 C95 C96 -0.3(10) . . . . ?
C94 C95 C96 C97 0.3(13) . . . . ?
C95 C96 C97 C98 0.0(14) . . . . ?
C96 C97 C98 C93 -0.5(14) . . . . ?
C94 C93 C98 C97 0.5(10) . . . . ?
C92 C93 C98 C97 -179.7(6) . . . . ?
C75 C74 O9 C99 -30(4) . . . . ?
C73 C74 O9 C99 165(3) . . . . ?
C74 O9 C99 C100 -167(3) . . . . ?
O9 C99 C100 C105 -129(3) . . . . ?
O9 C99 C100 C101 51(3) . . . . ?
C105 C100 C101 C102 0.0(6) . . . . ?
C99 C100 C101 C102 -180.0(4) . . . . ?
C100 C101 C102 C103 -0.1(10) . . . . ?
C101 C102 C103 C104 0.2(13) . . . . ?
C102 C103 C104 C105 -0.1(14) . . . . ?
C101 C100 C105 C104 0.1(9) . . . . ?
C99 C100 C105 C104 -180.0(6) . . . . ?
C103 C104 C105 C100 -0.1(13) . . . . ?
C76 C77 O10 C106 -172(3) . . . . ?
C78 C77 O10 C106 14(5) . . . . ?
C77 O10 C106 C107 167(3) . . . . ?
O10 C106 C107 C112 -167(3) . . . . ?
O10 C106 C107 C108 12(3) . . . . ?
C112 C107 C108 C109 -0.1(6) . . . . ?
C106 C107 C108 C109 -180.0(5) . . . . ?
C107 C108 C109 C110 -0.2(10) . . . . ?
C108 C109 C110 C111 0.5(13) . . . . ?
C109 C110 C111 C112 -0.5(14) . . . . ?
C110 C111 C112 C107 0.1(14) . . . . ?
C108 C107 C112 C111 0.2(10) . . . . ?
C106 C107 C112 C111 -179.9(7) . . . . ?
C79 C80 O11 C113 -167(3) . . . . ?
C81 C80 O11 C113 11(5) . . . . ?
C80 O11 C113 C114 -178(3) . . . . ?
O11 C113 C114 C119 -156(3) . . . . ?
O11 C113 C114 C115 24(3) . . . . ?
C119 C114 C115 C116 0.0(6) . . . . ?
C113 C114 C115 C116 -179.9(4) . . . . ?
C114 C115 C116 C117 -0.3(10) . . . . ?
C115 C116 C117 C118 0.4(13) . . . . ?
C116 C117 C118 C119 -0.1(14) . . . . ?
C117 C118 C119 C114 -0.3(13) . . . . ?
C115 C114 C119 C118 0.3(9) . . . . ?
C113 C114 C119 C118 -179.8(6) . . . . ?
C82 C83 O12 C120 -176(3) . . . . ?
C84 C83 O12 C120 6(6) . . . . ?
C83 O12 C120 C121 173(3) . . . . ?
O12 C120 C121 C126 177(3) . . . . ?
O12 C120 C121 C122 -3(3) . . . . ?
C126 C121 C122 C123 0.0(6) . . . . ?
C120 C121 C122 C123 180.0(5) . . . . ?
C121 C122 C123 C124 0.1(10) . . . . ?
C122 C123 C124 C125 -0.1(13) . . . . ?
C123 C124 C125 C126 0.0(14) . . . . ?
C124 C125 C126 C121 0.1(14) . . . . ?
C122 C121 C126 C125 -0.1(11) . . . . ?
C120 C121 C126 C125 179.9(7) . . . . ?
C131 C127 C128 C133 -91.2(11) 6 . . . ?
C131 C127 C128 C129 90.5(11) 6 . . . ?
C133 C128 C129 O13 177.2(9) . . . . ?
C127 C128 C129 O13 -4.5(14) . . . . ?
C133 C128 C129 C130 -4.6(14) . . . . ?
C127 C128 C129 C130 173.7(8) . . . . ?
O13 C129 C130 C131 -179.0(9) . . . . ?
C128 C129 C130 C131 3.0(15) . . . . ?
C129 C130 C131 C132 0.0(13) . . . . ?
C129 C130 C131 C127 -179.1(9) . . . 5 ?
C130 C131 C132 O14 178.7(8) . . . . ?
C127 C131 C132 O14 -2.2(12) 5 . . . ?
C130 C131 C132 C133 -1.5(12) . . . . ?
C127 C131 C132 C133 177.6(8) 5 . . . ?
C129 C128 C133 C132 3.2(14) . . . . ?
C127 C128 C133 C132 -175.1(8) . . . . ?
O14 C132 C133 C128 179.7(9) . . . . ?
C131 C132 C133 C128 -0.1(14) . . . . ?
C130 C129 O13 C134 -0.1(15) . . . . ?
C128 C129 O13 C134 178.0(9) . . . . ?
C129 O13 C134 C135 172.3(9) . . . . ?
O13 C134 C135 C140 -139.1(10) . . . . ?
O13 C134 C135 C136 43.7(13) . . . . ?
C140 C135 C136 C137 -0.4(17) . . . . ?
C134 C135 C136 C137 176.8(11) . . . . ?
C135 C136 C137 C138 0(2) . . . . ?
C136 C137 C138 C139 0(2) . . . . ?
C137 C138 C139 C140 1(2) . . . . ?
C136 C135 C140 C139 1.4(16) . . . . ?
C134 C135 C140 C139 -175.9(10) . . . . ?
C138 C139 C140 C135 -1.6(19) . . . . ?
C131 C132 O14 C141 -177.4(8) . . . . ?
C133 C132 O14 C141 2.8(13) . . . . ?
C132 O14 C141 C142 175.1(9) . . . . ?
O14 C141 C142 C143 8.0(15) . . . . ?
O14 C141 C142 C147 -168.9(10) . . . . ?
C147 C142 C143 C144 -4.6(18) . . . . ?
C141 C142 C143 C144 178.6(10) . . . . ?
C142 C143 C144 C145 0.5(17) . . . . ?
C143 C144 C145 C146 3.4(18) . . . . ?
C144 C145 C146 C147 -3(2) . . . . ?
C145 C146 C147 C142 -1(2) . . . . ?
C143 C142 C147 C146 4.9(19) . . . . ?
C141 C142 C147 C146 -178.0(11) . . . . ?
C148 C148 C149 C150 52(6) 2_665 . . . ?
C148 C149 C150 C150 -58(4) . . . 2_665 ?
C151 C151 C152 C153 53(4) 2_665 . . . ?
C151 C152 C153 C153 -53(4) . . . 2_665 ?
C159 C154 C155 C156 -67(3) . . . . ?
C154 C155 C156 C157 66(3) . . . . ?
C155 C156 C157 C158 -64(4) . . . . ?
C156 C157 C158 C159 64(3) . . . . ?
C157 C158 C159 C154 -64(3) . . . . ?
C155 C154 C159 C158 65(4) . . . . ?
C165 C160 C161 C162 -58(4) . . . . ?
C160 C161 C162 C163 40(5) . . . . ?
C161 C162 C163 C164 -19(5) . . . . ?
C162 C163 C164 C165 22(4) . . . . ?
C163 C164 C165 C160 -43(3) . . . . ?
C161 C160 C165 C164 59(3) . . . . ?
C171 C166 C167 C168 -62(5) . . . . ?
C166 C167 C168 C169 58(6) . . . . ?
C167 C168 C169 C170 -53(6) . . . . ?
C168 C169 C170 C171 53(6) . . . . ?
C169 C170 C171 C166 -57(6) . . . . ?
C167 C166 C171 C170 61(5) . . . . ?
C177 C172 C173 C174 -51(6) . . . . ?
C172 C173 C174 C175 52(7) . . . . ?
C173 C174 C175 C176 -57(6) . . . . ?
C174 C175 C176 C177 60(5) . . . . ?
C173 C172 C177 C176 54(7) . . . . ?
C175 C176 C177 C172 -59(6) . . . . ?
C183 C178 C179 C180 -55(6) . . . . ?
C178 C179 C180 C181 54(6) . . . . ?
C179 C180 C181 C182 -55(6) . . . . ?
C180 C181 C182 C183 57(6) . . . . ?
C181 C182 C183 C178 -57(6) . . . . ?
C179 C178 C183 C182 56(7) . . . . ?
