#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:42:26 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284894 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569184.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_1569184
loop_
_publ_author_name
'Chang, Dongdong'
'Zhu, Jiangyu'
'Sun, Yutao'
'Chi, Kai'
'Qiao, Yanjun'
'Wang, Teng'
'Zhao, Yan'
'Liu, Yunqi'
'Lu, Xuefeng'
_publ_section_title
;
 From closed-shell edge-extended kekulenes to open-shell carbonylated
 cycloarene diradicaloid.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6087
_journal_page_last               6094
_journal_paper_doi               10.1039/d3sc01295f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C112 H108 O4, C7 H8'
_chemical_formula_sum            'C119 H116 O4'
_chemical_formula_weight         1610.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2023-04-28 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.9550(10)
_cell_angle_beta                 92.8870(10)
_cell_angle_gamma                99.0390(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6954(2)
_cell_length_b                   15.6090(3)
_cell_length_c                   17.0505(4)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.236
_cell_measurement_theta_min      2.962
_cell_volume                     2208.59(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52235
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.343
_diffrn_reflns_theta_min         2.682
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8768.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       plate
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0456
_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)+(0.0642P)²+0.5987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6137
_reflns_number_total             8079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01295f2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1569181--1569184.cif.'
_cod_original_cell_volume        2208.59(8)
_cod_database_code               1569184
_shelx_shelxl_version_number     2018/3
_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_max   0.968
_shelx_estimated_absorpt_t_min   0.854
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C57-C63 \\sim C57-C59
 with sigma of 0.04
 C59-C60 \\sim C60-C61 \\sim C61-C62 \\sim C62-C63
 with sigma of 0.02
 C63-C61 \\sim C59-C63 \\sim C60-C62 \\sim C59-C61
 with sigma of 0.04
3. Restrained planarity
 C57, C59, C60, C61, C62, C63
 with sigma of 0.1
4. Rigid bond restraints
 C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C58, C57, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C58: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C57 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
6. Rigid body (RIGU) restrains
 C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C57, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: C58(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C59(0.5) H59(0.5)
 C60(0.5) H60(0.5) C61(0.5) H61(0.5) C62(0.5) H62(0.5) C63(0.5) H63(0.5)
8.a Free rotating group:
 C57(C59,C60,C61,C62,C63)
8.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C10(H10A,H10B), C17(H17A,H17B), C16(H16A,H16B), C11(H11A,
 H11B), C12(H12A,H12B)
8.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C29(H29), C7(H7), C41(H41), C26(H26), C25(H25), C21(H21), C49(H49),
 C48(H48), C51(H51), C42(H42), C52(H52), C24(H24), C4(H4), C39(H39), C1(H1),
 C38(H38), C2(H2), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63)
8.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C), C44(H44A,H44B,H44C), C18(H18A,H18B,H18C), C13(H13A,
 H13B,H13C), C57(H57A,H57B,H57C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.79341(13) 0.16613(7) 0.01101(6) 0.0301(3) Uani 1 1 d . . . . .
O2 O 1.10737(13) 0.23236(8) 0.00529(6) 0.0316(3) Uani 1 1 d . . . . .
C30 C 0.57590(16) 0.40783(10) 0.50871(9) 0.0196(3) Uani 1 1 d . . . . .
C28 C 0.57059(16) 0.33256(9) 0.36533(9) 0.0198(3) Uani 1 1 d . . . . .
C33 C 0.66280(17) 0.46895(10) 0.57650(9) 0.0211(3) Uani 1 1 d . . . . .
H33 H 0.762855 0.499346 0.569704 0.025 Uiso 1 1 calc R U . . .
C8 C 1.29572(17) 0.45151(10) 0.27726(9) 0.0212(3) Uani 1 1 d . . . . .
C36 C 0.36468(16) 0.38089(10) 0.59397(9) 0.0207(3) Uani 1 1 d . . . . .
C29 C 0.64492(16) 0.39166(10) 0.43510(9) 0.0206(3) Uani 1 1 d . . . . .
H29 H 0.747243 0.422834 0.433417 0.025 Uiso 1 1 calc R U . . .
C34 C 0.60961(17) 0.48670(10) 0.65212(9) 0.0206(3) Uani 1 1 d . . . . .
C22 C 0.64827(17) 0.31114(10) 0.29043(9) 0.0204(3) Uani 1 1 d . . . . .
C47 C 0.18635(17) 0.24177(10) 0.43696(9) 0.0214(3) Uani 1 1 d . . . . .
C6 C 1.04877(17) 0.35471(10) 0.21418(9) 0.0217(3) Uani 1 1 d . . . . .
C37 C 0.20766(17) 0.33786(10) 0.61101(9) 0.0216(3) Uani 1 1 d . . . . .
C7 C 1.14025(17) 0.41452(10) 0.28038(9) 0.0222(3) Uani 1 1 d . . . . .
H7 H 1.094284 0.430814 0.330007 0.027 Uiso 1 1 calc R U . . .
C41 C 0.03950(18) 0.21529(10) 0.64362(9) 0.0254(3) Uani 1 1 d . . . . .
H41 H 0.024909 0.155702 0.649697 0.030 Uiso 1 1 calc R U . . .
C3 C 1.36222(18) 0.42893(10) 0.20212(9) 0.0241(3) Uani 1 1 d . . . . .
C19 C 0.79789(18) 0.25838(10) 0.14745(9) 0.0243(3) Uani 1 1 d . . . . .
C31 C 0.42210(16) 0.36125(9) 0.51520(9) 0.0199(3) Uani 1 1 d . . . . .
C26 C 0.33104(17) 0.23347(10) 0.29274(9) 0.0243(3) Uani 1 1 d . . . . .
H26 H 0.224401 0.207560 0.292089 0.029 Uiso 1 1 calc R U . . .
C35 C 0.45534(17) 0.44229(10) 0.66071(9) 0.0220(3) Uani 1 1 d . . . . .
C23 C 0.56359(17) 0.25185(10) 0.21971(9) 0.0231(3) Uani 1 1 d . . . . .
C25 C 0.40092(18) 0.21764(10) 0.22322(9) 0.0251(3) Uani 1 1 d . . . . .
H25 H 0.340839 0.182670 0.174776 0.030 Uiso 1 1 calc R U . . .
C21 C 0.80521(17) 0.34429(10) 0.28649(9) 0.0217(3) Uani 1 1 d . . . . .
H21 H 0.861542 0.385517 0.333181 0.026 Uiso 1 1 calc R U . . .
C20 C 0.88399(17) 0.31998(10) 0.21733(9) 0.0222(3) Uani 1 1 d . . . . .
C49 C -0.09562(17) 0.21369(10) 0.41494(9) 0.0256(3) Uani 1 1 d . . . . .
H49 H -0.189795 0.237011 0.412461 0.031 Uiso 1 1 calc R U . . .
C40 C -0.08216(17) 0.26344(10) 0.65684(9) 0.0226(3) Uani 1 1 d . . . . .
C50 C -0.10351(17) 0.12142(10) 0.40172(9) 0.0226(3) Uani 1 1 d . . . . .
C48 C 0.04592(17) 0.27235(10) 0.43162(9) 0.0241(3) Uani 1 1 d . . . . .
H48 H 0.046733 0.334791 0.439553 0.029 Uiso 1 1 calc R U . . .
C51 C 0.03768(18) 0.09139(10) 0.40998(10) 0.0261(3) Uani 1 1 d . . . . .
H51 H 0.036749 0.029180 0.403852 0.031 Uiso 1 1 calc R U . . .
C32 C 0.34286(16) 0.30030(10) 0.44213(9) 0.0208(3) Uani 1 1 d . . . . .
C42 C 0.18198(17) 0.25196(10) 0.62176(9) 0.0247(3) Uani 1 1 d . . . . .
H42 H 0.263240 0.217401 0.614067 0.030 Uiso 1 1 calc R U . . .
C27 C 0.41349(17) 0.28891(10) 0.36871(9) 0.0210(3) Uani 1 1 d . . . . .
C9 C 1.03087(19) 0.26202(11) 0.07293(9) 0.0260(3) Uani 1 1 d . . . . .
C52 C 0.17927(17) 0.14990(10) 0.42687(10) 0.0254(3) Uani 1 1 d . . . . .
H52 H 0.273320 0.126998 0.431679 0.031 Uiso 1 1 calc R U . . .
C24 C 0.63953(18) 0.22739(11) 0.15002(9) 0.0263(3) Uani 1 1 d . . . . .
H24 H 0.581576 0.188312 0.102685 0.032 Uiso 1 1 calc R U . . .
C5 C 1.12055(18) 0.32747(10) 0.14097(9) 0.0238(3) Uani 1 1 d . . . . .
C4 C 1.27488(18) 0.36612(11) 0.13659(9) 0.0263(3) Uani 1 1 d . . . . .
H4 H 1.321792 0.349053 0.087367 0.032 Uiso 1 1 calc R U . . .
C39 C -0.05530(18) 0.35018(11) 0.64590(10) 0.0286(4) Uani 1 1 d . . . . .
H39 H -0.136074 0.385060 0.654012 0.034 Uiso 1 1 calc R U . . .
C1 C 1.60065(18) 0.53578(11) 0.25935(10) 0.0283(4) Uani 1 1 d . . . . .
H1 H 1.700100 0.565814 0.251250 0.034 Uiso 1 1 calc R U . . .
C53 C -0.25685(18) 0.05370(11) 0.37735(10) 0.0282(4) Uani 1 1 d . . . . .
C14 C 0.87816(19) 0.22903(11) 0.07634(9) 0.0266(3) Uani 1 1 d . . . . .
C38 C 0.08585(18) 0.38641(11) 0.62357(10) 0.0278(4) Uani 1 1 d . . . . .
H38 H 0.100205 0.445646 0.616630 0.033 Uiso 1 1 calc R U . . .
C43 C -0.23967(18) 0.22638(11) 0.68255(10) 0.0295(4) Uani 1 1 d . . . . .
C2 C 1.51669(18) 0.47438(11) 0.19627(10) 0.0297(4) Uani 1 1 d . . . . .
H2 H 1.561247 0.460570 0.145978 0.036 Uiso 1 1 calc R U . . .
C55 C -0.39874(19) 0.09960(12) 0.37122(12) 0.0384(4) Uani 1 1 d . . . . .
H55A H -0.407088 0.140421 0.423793 0.058 Uiso 1 1 calc R U . . .
H55B H -0.493848 0.054109 0.356034 0.058 Uiso 1 1 calc R U . . .
H55C H -0.386054 0.133634 0.329906 0.058 Uiso 1 1 calc R U . . .
C46 C -0.2445(2) 0.13230(13) 0.69506(13) 0.0426(5) Uani 1 1 d . . . . .
H46A H -0.345850 0.111945 0.713169 0.064 Uiso 1 1 calc R U . . .
H46B H -0.160735 0.133582 0.736236 0.064 Uiso 1 1 calc R U . . .
H46C H -0.229836 0.091045 0.643787 0.064 Uiso 1 1 calc R U . . .
C45 C -0.3687(2) 0.22247(13) 0.61660(12) 0.0411(5) Uani 1 1 d . . . . .
H45A H -0.349351 0.182663 0.565482 0.062 Uiso 1 1 calc R U . . .
H45B H -0.369001 0.282776 0.609155 0.062 Uiso 1 1 calc R U . . .
H45C H -0.470293 0.199487 0.632947 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8050(2) 0.07569(12) 0.01366(11) 0.0418(5) Uani 1 1 d . . . . .
H15A H 0.774917 0.065358 0.066287 0.050 Uiso 1 1 calc R U . . .
H15B H 0.914018 0.065742 0.007824 0.050 Uiso 1 1 calc R U . . .
C10 C 1.0698(2) 0.27009(14) -0.06130(11) 0.0415(5) Uani 1 1 d . . . . .
H10A H 1.094983 0.336326 -0.043249 0.050 Uiso 1 1 calc R U . . .
H10B H 0.956382 0.252790 -0.078400 0.050 Uiso 1 1 calc R U . . .
C54 C -0.2811(2) -0.00152(12) 0.44043(12) 0.0395(4) Uani 1 1 d . . . . .
H54A H -0.195124 -0.035074 0.441720 0.059 Uiso 1 1 calc R U . . .
H54B H -0.380486 -0.043518 0.425759 0.059 Uiso 1 1 calc R U . . .
H54C H -0.283127 0.038777 0.494083 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7395(3) 0.01845(13) -0.13908(11) 0.0457(5) Uani 1 1 d . . . . .
H17A H 0.655494 -0.019358 -0.179821 0.055 Uiso 1 1 calc R U . . .
H17B H 0.744309 0.081228 -0.142478 0.055 Uiso 1 1 calc R U . . .
C56 C -0.2473(2) -0.00943(13) 0.29438(12) 0.0443(5) Uani 1 1 d . . . . .
H56A H -0.232313 0.025425 0.253784 0.066 Uiso 1 1 calc R U . . .
H56B H -0.344466 -0.053239 0.278884 0.066 Uiso 1 1 calc R U . . .
H56C H -0.158925 -0.040878 0.297364 0.066 Uiso 1 1 calc R U . . .
C16 C 0.6968(3) 0.01198(13) -0.05506(11) 0.0460(5) Uani 1 1 d . . . . .
H16A H 0.589097 0.024125 -0.048860 0.055 Uiso 1 1 calc R U . . .
H16B H 0.697149 -0.050116 -0.050761 0.055 Uiso 1 1 calc R U . . .
C44 C -0.2714(2) 0.28847(15) 0.76213(12) 0.0515(5) Uani 1 1 d . . . . .
H44A H -0.371268 0.263939 0.779223 0.077 Uiso 1 1 calc R U . . .
H44B H -0.276178 0.348074 0.753972 0.077 Uiso 1 1 calc R U . . .
H44C H -0.187112 0.293158 0.804121 0.077 Uiso 1 1 calc R U . . .
C18 C 0.8932(3) -0.01023(16) -0.16047(14) 0.0596(6) Uani 1 1 d . . . . .
H18A H 0.907844 -0.010113 -0.217064 0.089 Uiso 1 1 calc R U . . .
H18B H 0.892715 -0.070748 -0.153425 0.089 Uiso 1 1 calc R U . . .
H18C H 0.978874 0.031563 -0.124814 0.089 Uiso 1 1 calc R U . . .
C11 C 1.1596(3) 0.23772(18) -0.13126(13) 0.0611(6) Uani 1 1 d . . . . .
H11A H 1.130101 0.171630 -0.149000 0.073 Uiso 1 1 calc R U . . .
H11B H 1.124777 0.261752 -0.176534 0.073 Uiso 1 1 calc R U . . .
C12 C 1.3324(3) 0.2601(3) -0.1191(2) 0.0960(11) Uani 1 1 d . . . . .
H12A H 1.372955 0.256804 -0.172773 0.115 Uiso 1 1 calc R U . . .
H12B H 1.362150 0.322955 -0.086603 0.115 Uiso 1 1 calc R U . . .
C13 C 1.4102(4) 0.2034(3) -0.07902(19) 0.1011(11) Uani 1 1 d . . . . .
H13A H 1.384066 0.140955 -0.111046 0.152 Uiso 1 1 calc R U . . .
H13B H 1.375000 0.207901 -0.024703 0.152 Uiso 1 1 calc R U . . .
H13C H 1.523684 0.223286 -0.074489 0.152 Uiso 1 1 calc R U . . .
C58 C 0.8669(9) 0.4664(6) -0.0202(5) 0.0697(16) Uani 0.5 1 d . U P A -1
C57 C 0.6973(4) 0.4279(4) -0.0314(4) 0.103(2) Uani 0.5 1 d DG U P A -1
H57A H 0.679154 0.377225 -0.006420 0.154 Uiso 0.5 1 calc R U P A -1
H57B H 0.662996 0.407096 -0.089465 0.154 Uiso 0.5 1 calc R U P A -1
H57C H 0.638114 0.473840 -0.005583 0.154 Uiso 0.5 1 calc R U P A -1
C59 C 0.9534(6) 0.4846(4) 0.0561(3) 0.106(3) Uani 0.5 1 d DG U P A -1
H59 H 0.901736 0.471510 0.100650 0.127 Uiso 0.5 1 calc R U P A -1
C60 C 1.1104(6) 0.5207(5) 0.0678(4) 0.122(3) Uani 0.5 1 d DG U P A -1
H60 H 1.165624 0.532303 0.119838 0.146 Uiso 0.5 1 calc R U P A -1
C61 C 1.1874(4) 0.5402(5) 0.0031(4) 0.102(3) Uani 0.5 1 d DG U P A -1
H61 H 1.295596 0.565302 0.010651 0.123 Uiso 0.5 1 calc R U P A -1
C62 C 1.1060(4) 0.5228(4) -0.0723(4) 0.0678(16) Uani 0.5 1 d DG U P A -1
H62 H 1.158593 0.535745 -0.116720 0.081 Uiso 0.5 1 calc R U P A -1
C63 C 0.9486(4) 0.4868(3) -0.0836(3) 0.0471(11) Uani 0.5 1 d DG U P A -1
H63 H 0.894555 0.475591 -0.135857 0.057 Uiso 0.5 1 calc R U P A -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
C14 O1 C15 112.16(12) . . ?
C9 O2 C10 113.35(13) . . ?
C33 C30 C31 120.88(13) . . ?
C29 C30 C33 118.04(13) . . ?
C29 C30 C31 121.06(13) . . ?
C29 C28 C22 122.18(13) . . ?
C29 C28 C27 117.51(13) . . ?
C27 C28 C22 120.26(13) . . ?
C30 C33 H33 118.6 . . ?
C34 C33 C30 122.90(13) . . ?
C34 C33 H33 118.6 . . ?
C7 C8 C34 122.30(13) . 2_766 ?
C7 C8 C3 118.06(13) . . ?
C3 C8 C34 119.63(13) . 2_766 ?
C31 C36 C37 123.07(13) . . ?
C35 C36 C37 115.77(13) . . ?
C35 C36 C31 121.16(13) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 C30 122.72(13) . . ?
C28 C29 H29 118.6 . . ?
C33 C34 C8 122.08(13) . 2_766 ?
C33 C34 C35 117.78(13) . . ?
C35 C34 C8 120.15(13) . 2_766 ?
C23 C22 C28 119.46(13) . . ?
C21 C22 C28 122.44(13) . . ?
C21 C22 C23 118.05(13) . . ?
C48 C47 C32 123.20(13) . . ?
C48 C47 C52 117.34(13) . . ?
C52 C47 C32 118.97(13) . . ?
C7 C6 C20 122.47(13) . . ?
C7 C6 C5 118.08(13) . . ?
C5 C6 C20 119.45(13) . . ?
C42 C37 C36 121.66(13) . . ?
C42 C37 C38 117.51(13) . . ?
C38 C37 C36 120.59(13) . . ?
C8 C7 C6 123.19(14) . . ?
C8 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.70(14) . . ?
C42 C41 H41 119.2 . . ?
C8 C3 C2 118.17(14) . . ?
C4 C3 C8 119.36(14) . . ?
C4 C3 C2 122.44(14) . . ?
C20 C19 C14 118.96(14) . . ?
C24 C19 C20 119.18(14) . . ?
C24 C19 C14 121.85(14) . . ?
C36 C31 C30 116.42(13) . . ?
C36 C31 C32 127.12(13) . . ?
C32 C31 C30 116.46(13) . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.13(14) . . ?
C27 C26 H26 118.9 . . ?
C36 C35 C34 120.83(13) . . ?
C36 C35 C1 122.28(13) . 2_766 ?
C34 C35 C1 116.88(13) . 2_766 ?
C22 C23 C25 118.36(13) . . ?
C24 C23 C22 119.52(14) . . ?
C24 C23 C25 122.11(14) . . ?
C26 C25 C23 122.33(14) . . ?
C26 C25 H25 118.8 . . ?
C23 C25 H25 118.8 . . ?
C22 C21 H21 118.3 . . ?
C22 C21 C20 123.30(14) . . ?
C20 C21 H21 118.3 . . ?
C19 C20 C6 119.42(13) . . ?
C21 C20 C6 122.76(13) . . ?
C21 C20 C19 117.82(13) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.75(14) . . ?
C41 C40 C39 116.80(13) . . ?
C41 C40 C43 123.44(14) . . ?
C39 C40 C43 119.77(14) . . ?
C49 C50 C51 116.61(13) . . ?
C49 C50 C53 123.36(13) . . ?
C51 C50 C53 120.02(13) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.32(14) . . ?
C49 C48 H48 119.3 . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.69(14) . . ?
C52 C51 H51 119.2 . . ?
C31 C32 C47 124.78(13) . . ?
C27 C32 C47 114.49(13) . . ?
C27 C32 C31 120.68(13) . . ?
C37 C42 C41 121.16(14) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C28 C27 C26 116.86(13) . . ?
C32 C27 C28 121.37(13) . . ?
C32 C27 C26 121.77(13) . . ?
O2 C9 C5 117.58(13) . . ?
C14 C9 O2 121.24(14) . . ?
C14 C9 C5 121.15(14) . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.20(14) . . ?
C51 C52 H52 119.4 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.06(14) . . ?
C23 C24 H24 119.0 . . ?
C6 C5 C9 119.20(14) . . ?
C4 C5 C6 119.01(14) . . ?
C4 C5 C9 121.77(13) . . ?
C3 C4 C5 122.04(14) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C40 C39 H39 119.2 . . ?
C38 C39 C40 121.52(14) . . ?
C38 C39 H39 119.2 . . ?
C35 C1 H1 118.8 2_766 . ?
C2 C1 C35 122.34(14) . 2_766 ?
C2 C1 H1 118.8 . . ?
C55 C53 C50 112.20(13) . . ?
C55 C53 C54 108.72(14) . . ?
C54 C53 C50 109.46(13) . . ?
C56 C53 C50 109.20(13) . . ?
C56 C53 C55 108.11(14) . . ?
C56 C53 C54 109.09(15) . . ?
O1 C14 C19 117.60(13) . . ?
C9 C14 O1 120.74(14) . . ?
C9 C14 C19 121.66(14) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.30(15) . . ?
C39 C38 H38 119.3 . . ?
C40 C43 C45 108.95(13) . . ?
C40 C43 C44 109.53(14) . . ?
C46 C43 C40 112.15(13) . . ?
C46 C43 C45 108.64(14) . . ?
C46 C43 C44 108.52(15) . . ?
C44 C43 C45 108.99(15) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 C3 122.51(14) . . ?
C1 C2 H2 118.7 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C15 H15A 110.0 . . ?
O1 C15 H15B 110.0 . . ?
O1 C15 C16 108.27(15) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 C11 110.68(17) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H17A C17 H17B 107.6 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C18 C17 C16 114.07(18) . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C15 C16 C17 114.18(16) . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C11 H11A 107.8 . . ?
C10 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
C12 C11 C10 118.0(2) . . ?
C12 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
C11 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 C11 116.0(3) . . ?
C13 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C59 C58 C57 121.1(5) . . ?
C63 C58 C57 122.3(5) . . ?
C63 C58 C59 116.6(5) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.1(3) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 H60 120.2 . . ?
C59 C60 C61 119.5 . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.7 . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4 . . ?
C63 C62 H62 119.8 . . ?
C58 C63 H63 119.1 . . ?
C62 C63 C58 121.7(3) . . ?
C62 C63 H63 119.1 . . ?
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
O1 C14 1.3821(18) . ?
O1 C15 1.442(2) . ?
O2 C9 1.3797(18) . ?
O2 C10 1.445(2) . ?
C30 C33 1.404(2) . ?
C30 C29 1.404(2) . ?
C30 C31 1.4414(19) . ?
C28 C29 1.375(2) . ?
C28 C22 1.467(2) . ?
C28 C27 1.4381(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(2) . ?
C8 C34 1.466(2) 2_766 ?
C8 C7 1.393(2) . ?
C8 C3 1.422(2) . ?
C36 C37 1.4985(19) . ?
C36 C31 1.437(2) . ?
C36 C35 1.407(2) . ?
C29 H29 0.9500 . ?
C34 C35 1.442(2) . ?
C22 C23 1.418(2) . ?
C22 C21 1.392(2) . ?
C47 C48 1.386(2) . ?
C47 C32 1.5010(19) . ?
C47 C52 1.393(2) . ?
C6 C7 1.395(2) . ?
C6 C20 1.459(2) . ?
C6 C5 1.426(2) . ?
C37 C42 1.382(2) . ?
C37 C38 1.392(2) . ?
C7 H7 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.388(2) . ?
C41 C42 1.389(2) . ?
C3 C4 1.392(2) . ?
C3 C2 1.437(2) . ?
C19 C20 1.427(2) . ?
C19 C24 1.393(2) . ?
C19 C14 1.444(2) . ?
C31 C32 1.438(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.347(2) . ?
C26 C27 1.453(2) . ?
C35 C1 1.451(2) 2_766 ?
C23 C25 1.441(2) . ?
C23 C24 1.390(2) . ?
C25 H25 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.397(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(2) . ?
C49 C48 1.385(2) . ?
C40 C39 1.396(2) . ?
C40 C43 1.529(2) . ?
C50 C51 1.393(2) . ?
C50 C53 1.535(2) . ?
C48 H48 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.385(2) . ?
C32 C27 1.407(2) . ?
C42 H42 0.9500 . ?
C9 C5 1.444(2) . ?
C9 C14 1.356(2) . ?
C52 H52 0.9500 . ?
C24 H24 0.9500 . ?
C5 C4 1.396(2) . ?
C4 H4 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.380(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.346(2) . ?
C53 C55 1.532(2) . ?
C53 C54 1.535(2) . ?
C53 C56 1.531(2) . ?
C38 H38 0.9500 . ?
C43 C46 1.529(2) . ?
C43 C45 1.531(2) . ?
C43 C44 1.531(3) . ?
C2 H2 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.510(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.488(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.521(3) . ?
C17 C18 1.509(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.480(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.463(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C58 C57 1.486(7) . ?
C58 C59 1.412(8) . ?
C58 C63 1.395(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C60 1.3776 . ?
C60 H60 0.9500 . ?
C60 C61 1.3897 . ?
C61 H61 0.9500 . ?
C61 C62 1.3814 . ?
C62 H62 0.9500 . ?
C62 C63 1.3802 . ?
C63 H63 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C15 C16 C17 63.3(2) . . . . ?
O2 C9 C5 C6 -175.31(13) . . . . ?
O2 C9 C5 C4 5.9(2) . . . . ?
O2 C9 C14 O1 -1.7(2) . . . . ?
O2 C9 C14 C19 178.79(14) . . . . ?
O2 C10 C11 C12 -61.6(3) . . . . ?
C30 C33 C34 C8 177.90(14) . . . 2_766 ?
C30 C33 C34 C35 -2.1(2) . . . . ?
C30 C31 C32 C47 176.46(13) . . . . ?
C30 C31 C32 C27 -0.9(2) . . . . ?
C28 C22 C23 C25 2.7(2) . . . . ?
C28 C22 C23 C24 -176.28(14) . . . . ?
C28 C22 C21 C20 175.59(14) . . . . ?
C33 C30 C29 C28 179.42(14) . . . . ?
C33 C30 C31 C36 -0.1(2) . . . . ?
C33 C30 C31 C32 179.84(13) . . . . ?
C33 C34 C35 C36 1.8(2) . . . . ?
C33 C34 C35 C1 -178.06(14) . . . 2_766 ?
C8 C34 C35 C36 -178.23(14) 2_766 . . . ?
C8 C34 C35 C1 1.9(2) 2_766 . . 2_766 ?
C8 C3 C4 C5 3.2(2) . . . . ?
C8 C3 C2 C1 1.2(2) . . . . ?
C36 C37 C42 C41 175.02(14) . . . . ?
C36 C37 C38 C39 -174.58(15) . . . . ?
C36 C31 C32 C47 -3.6(2) . . . . ?
C36 C31 C32 C27 179.08(14) . . . . ?
C29 C30 C33 C34 -176.99(14) . . . . ?
C29 C30 C31 C36 178.14(13) . . . . ?
C29 C30 C31 C32 -1.9(2) . . . . ?
C29 C28 C22 C23 -177.96(14) . . . . ?
C29 C28 C22 C21 4.5(2) . . . . ?
C29 C28 C27 C26 174.16(13) . . . . ?
C29 C28 C27 C32 -5.2(2) . . . . ?
C34 C8 C7 C6 -179.14(14) 2_766 . . . ?
C34 C8 C3 C4 176.18(14) 2_766 . . . ?
C34 C8 C3 C2 -5.7(2) 2_766 . . . ?
C22 C28 C29 C30 -175.29(13) . . . . ?
C22 C28 C27 C26 -8.1(2) . . . . ?
C22 C28 C27 C32 172.53(13) . . . . ?
C22 C23 C25 C26 -6.1(2) . . . . ?
C22 C23 C24 C19 0.9(2) . . . . ?
C22 C21 C20 C6 -179.55(14) . . . . ?
C22 C21 C20 C19 0.3(2) . . . . ?
C47 C32 C27 C28 -173.10(13) . . . . ?
C47 C32 C27 C26 7.6(2) . . . . ?
C6 C5 C4 C3 1.5(2) . . . . ?
C37 C36 C31 C30 -179.66(13) . . . . ?
C37 C36 C31 C32 0.4(2) . . . . ?
C37 C36 C35 C34 178.87(13) . . . . ?
C37 C36 C35 C1 -1.3(2) . . . 2_766 ?
C7 C8 C3 C4 -4.8(2) . . . . ?
C7 C8 C3 C2 173.35(14) . . . . ?
C7 C6 C20 C19 -179.48(14) . . . . ?
C7 C6 C20 C21 0.4(2) . . . . ?
C7 C6 C5 C9 176.76(14) . . . . ?
C7 C6 C5 C4 -4.4(2) . . . . ?
C41 C40 C39 C38 -0.4(2) . . . . ?
C41 C40 C43 C46 2.2(2) . . . . ?
C41 C40 C43 C45 -118.07(17) . . . . ?
C41 C40 C43 C44 122.79(18) . . . . ?
C3 C8 C7 C6 1.9(2) . . . . ?
C31 C30 C33 C34 1.3(2) . . . . ?
C31 C30 C29 C28 1.1(2) . . . . ?
C31 C36 C37 C42 78.77(19) . . . . ?
C31 C36 C37 C38 -106.90(18) . . . . ?
C31 C36 C35 C34 -0.6(2) . . . . ?
C31 C36 C35 C1 179.16(14) . . . 2_766 ?
C31 C32 C27 C28 4.5(2) . . . . ?
C31 C32 C27 C26 -174.85(13) . . . . ?
C35 C36 C37 C42 -100.73(17) . . . . ?
C35 C36 C37 C38 73.60(19) . . . . ?
C35 C36 C31 C30 -0.2(2) . . . . ?
C35 C36 C31 C32 179.88(14) . . . . ?
C35 C1 C2 C3 3.0(3) 2_766 . . . ?
C23 C22 C21 C20 -2.0(2) . . . . ?
C25 C26 C27 C28 4.9(2) . . . . ?
C25 C26 C27 C32 -175.70(14) . . . . ?
C25 C23 C24 C19 -178.03(15) . . . . ?
C21 C22 C23 C25 -179.69(14) . . . . ?
C21 C22 C23 C24 1.4(2) . . . . ?
C20 C6 C7 C8 -176.94(14) . . . . ?
C20 C6 C5 C9 -3.5(2) . . . . ?
C20 C6 C5 C4 175.27(14) . . . . ?
C20 C19 C24 C23 -2.5(2) . . . . ?
C20 C19 C14 O1 177.00(14) . . . . ?
C20 C19 C14 C9 -3.5(2) . . . . ?
C49 C50 C51 C52 -2.8(2) . . . . ?
C49 C50 C53 C55 -1.2(2) . . . . ?
C49 C50 C53 C54 -122.01(17) . . . . ?
C49 C50 C53 C56 118.63(17) . . . . ?
C40 C41 C42 C37 -1.0(2) . . . . ?
C40 C39 C38 C37 0.0(3) . . . . ?
C50 C49 C48 C47 -0.9(2) . . . . ?
C50 C51 C52 C47 0.5(2) . . . . ?
C48 C47 C32 C31 81.2(2) . . . . ?
C48 C47 C32 C27 -101.36(17) . . . . ?
C48 C47 C52 C51 1.7(2) . . . . ?
C48 C49 C50 C51 3.0(2) . . . . ?
C48 C49 C50 C53 -175.65(15) . . . . ?
C51 C50 C53 C55 -179.83(15) . . . . ?
C51 C50 C53 C54 59.38(19) . . . . ?
C51 C50 C53 C56 -60.0(2) . . . . ?
C32 C47 C48 C49 170.33(14) . . . . ?
C32 C47 C52 C51 -170.49(14) . . . . ?
C42 C37 C38 C39 0.0(2) . . . . ?
C42 C41 C40 C39 0.9(2) . . . . ?
C42 C41 C40 C43 -178.77(15) . . . . ?
C27 C28 C29 C30 2.4(2) . . . . ?
C27 C28 C22 C23 4.4(2) . . . . ?
C27 C28 C22 C21 -173.10(14) . . . . ?
C27 C26 C25 C23 2.2(2) . . . . ?
C9 O2 C10 C11 178.24(16) . . . . ?
C9 C5 C4 C3 -179.67(15) . . . . ?
C52 C47 C48 C49 -1.5(2) . . . . ?
C52 C47 C32 C31 -107.07(17) . . . . ?
C52 C47 C32 C27 70.39(18) . . . . ?
C24 C19 C20 C6 -178.20(14) . . . . ?
C24 C19 C20 C21 1.9(2) . . . . ?
C24 C19 C14 O1 -2.2(2) . . . . ?
C24 C19 C14 C9 177.37(16) . . . . ?
C24 C23 C25 C26 172.82(15) . . . . ?
C5 C6 C7 C8 2.7(2) . . . . ?
C5 C6 C20 C19 0.8(2) . . . . ?
C5 C6 C20 C21 -179.28(14) . . . . ?
C5 C9 C14 O1 -179.75(14) . . . . ?
C5 C9 C14 C19 0.7(2) . . . . ?
C4 C3 C2 C1 179.32(16) . . . . ?
C39 C40 C43 C46 -177.46(15) . . . . ?
C39 C40 C43 C45 62.22(19) . . . . ?
C39 C40 C43 C44 -56.9(2) . . . . ?
C53 C50 C51 C52 175.90(14) . . . . ?
C14 O1 C15 C16 174.50(14) . . . . ?
C14 C19 C20 C6 2.6(2) . . . . ?
C14 C19 C20 C21 -177.27(14) . . . . ?
C14 C19 C24 C23 176.61(15) . . . . ?
C14 C9 C5 C6 2.8(2) . . . . ?
C14 C9 C5 C4 -175.96(15) . . . . ?
C38 C37 C42 C41 0.5(2) . . . . ?
C43 C40 C39 C38 179.29(15) . . . . ?
C2 C3 C4 C5 -174.92(15) . . . . ?
C15 O1 C14 C19 -91.93(17) . . . . ?
C15 O1 C14 C9 88.53(19) . . . . ?
C10 O2 C9 C5 -104.61(17) . . . . ?
C10 O2 C9 C14 77.3(2) . . . . ?
C10 C11 C12 C13 80.6(4) . . . . ?
C18 C17 C16 C15 65.9(2) . . . . ?
C58 C59 C60 C61 0.0(4) . . . . ?
C57 C58 C59 C60 -179.7(4) . . . . ?
C57 C58 C63 C62 179.8(4) . . . . ?
C59 C58 C63 C62 0.0(7) . . . . ?
C59 C60 C61 C62 -0.2 . . . . ?
C60 C61 C62 C63 0.4 . . . . ?
C61 C62 C63 C58 -0.3(4) . . . . ?
C63 C58 C59 C60 0.1(7) . . . . ?
