#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:42:26 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284894 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569181.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_1569181
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         'C84 H80 O4'
_chemical_formula_sum            'C84 H80 O4'
_chemical_formula_weight         1153.48
_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                94.57(2)
_cell_angle_beta                 104.856(10)
_cell_angle_gamma                96.380(13)
_cell_formula_units_Z            1
_cell_length_a                   8.553(2)
_cell_length_b                   11.731(3)
_cell_length_c                   15.988(6)
_cell_measurement_reflns_used    6089
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.137
_cell_measurement_theta_min      2.876
_cell_volume                     1531.1(8)
_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(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28547
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.467
_diffrn_reflns_theta_min         2.878
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.9064.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5609
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0501
_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)+(0.0822P)²+0.2676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3995
_reflns_number_total             5609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01295f2.cif
_cod_data_source_block           t_a
_cod_depositor_comments
'Adding full bibliography for 1569181--1569184.cif.'
_cod_database_code               1569181
_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   0.934
_shelx_estimated_absorpt_t_min   0.913
_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. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C42A)
\\sim Ueq, Uanis(C32B) \\sim Ueq, Uanis(C33B) \\sim Ueq, Uanis(C42B) \\sim Ueq,
Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C31, C31A, C32A, C32B, C33A, C33B, C42A, C42B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C31A)=Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33B)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C31)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33A)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C9(H9), C11(H11), C12(H12), C17(H17), C20(H20),
 C23(H23), C26(H26), C27(H27), C29(H29), C30(H30)
5.c Idealised Me refined as rotating group:
 C32A(H32A,H32B,H32C), C32B(H32D,H32E,H32F), C33A(H33A,H33B,H33C), C33B(H33D,
 H33E,H33F), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C42A(H42A,H42B,H42C),
 C42B(H42D,H42E,H42F)
;
_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 0.83796(15) 0.26301(10) 0.41929(7) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.57529(16) 0.35773(11) 0.45503(8) 0.0323(3) Uani 1 1 d . . . . .
C1 C 1.1047(2) 0.23820(16) 0.07620(12) 0.0290(4) Uani 1 1 d . . . . .
H1 H 1.189874 0.199976 0.063901 0.035 Uiso 1 1 calc R U . . .
C2 C 1.0774(2) 0.23549(16) 0.15569(12) 0.0290(4) Uani 1 1 d . . . . .
H2 H 1.145627 0.197570 0.198165 0.035 Uiso 1 1 calc R U . . .
C3 C 0.9469(2) 0.28889(15) 0.17735(11) 0.0251(4) Uani 1 1 d . . . . .
C4 C 0.9112(2) 0.28203(15) 0.25770(11) 0.0260(4) Uani 1 1 d . . . . .
H4 H 0.979074 0.244881 0.300915 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7786(2) 0.32834(15) 0.27595(11) 0.0243(4) Uani 1 1 d . . . . .
C6 C 0.7389(2) 0.31941(15) 0.35802(11) 0.0252(4) Uani 1 1 d . . . . .
C7 C 0.6077(2) 0.36224(15) 0.37498(11) 0.0264(4) Uani 1 1 d . . . . .
C8 C 0.5013(2) 0.42025(15) 0.31161(11) 0.0253(4) Uani 1 1 d . . . . .
C9 C 0.3695(2) 0.46967(16) 0.32847(11) 0.0279(4) Uani 1 1 d . . . . .
H9 H 0.349100 0.465665 0.383913 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2670(2) 0.52466(15) 0.26663(11) 0.0266(4) Uani 1 1 d . . . . .
C11 C 0.1351(2) 0.58023(17) 0.28399(12) 0.0311(4) Uani 1 1 d . . . . .
H11 H 0.114344 0.577706 0.339447 0.037 Uiso 1 1 calc R U . . .
C12 C 0.0393(2) 0.63620(16) 0.22376(12) 0.0298(4) Uani 1 1 d . . . . .
H12 H -0.045123 0.672665 0.238754 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0618(2) 0.64193(15) 0.13766(11) 0.0247(4) Uani 1 1 d . . . . .
C14 C -0.0349(2) 0.70091(15) 0.07445(11) 0.0245(4) Uani 1 1 d . . . . .
C15 C -0.0091(2) 0.70289(15) -0.00935(11) 0.0245(4) Uani 1 1 d . . . . .
C16 C 0.1174(2) 0.64517(14) -0.02959(11) 0.0232(4) Uani 1 1 d . . . . .
C17 C 0.2080(2) 0.58599(15) 0.03325(11) 0.0242(4) Uani 1 1 d . . . . .
H17 H 0.288471 0.544603 0.018635 0.029 Uiso 1 1 calc R U . . .
C18 C 0.1870(2) 0.58417(14) 0.11654(11) 0.0230(4) Uani 1 1 d . . . . .
C19 C 0.2941(2) 0.52807(14) 0.18249(11) 0.0240(4) Uani 1 1 d . . . . .
C20 C 0.4280(2) 0.48101(15) 0.16726(11) 0.0247(4) Uani 1 1 d . . . . .
H20 H 0.448082 0.484790 0.111719 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5339(2) 0.42879(15) 0.22903(11) 0.0238(4) Uani 1 1 d . . . . .
C22 C 0.6766(2) 0.38411(14) 0.21185(11) 0.0234(4) Uani 1 1 d . . . . .
C23 C 0.7161(2) 0.39267(15) 0.13300(11) 0.0248(4) Uani 1 1 d . . . . .
H23 H 0.649548 0.431247 0.090291 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8484(2) 0.34749(14) 0.11370(11) 0.0228(4) Uani 1 1 d . . . . .
C25 C -0.1600(2) 0.76873(15) 0.09718(11) 0.0255(4) Uani 1 1 d . . . . .
C26 C -0.1162(3) 0.87931(19) 0.13688(17) 0.0528(7) Uani 1 1 d . . . . .
H26 H -0.004665 0.912077 0.151694 0.063 Uiso 1 1 calc R U . . .
C27 C -0.2297(3) 0.94486(19) 0.15611(16) 0.0500(6) Uani 1 1 d . . . . .
H27 H -0.193939 1.021451 0.183749 0.060 Uiso 1 1 calc R U . . .
C28 C -0.3930(2) 0.90246(17) 0.13640(13) 0.0341(5) Uani 1 1 d . . . . .
C29 C -0.4363(3) 0.79093(19) 0.09759(17) 0.0497(6) Uani 1 1 d . . . . .
H29 H -0.547686 0.757780 0.083532 0.060 Uiso 1 1 calc R U . . .
C30 C -0.3225(2) 0.72493(17) 0.07820(15) 0.0432(6) Uani 1 1 d . . . . .
H30 H -0.357696 0.647957 0.051277 0.052 Uiso 1 1 calc R U . . .
C31 C -0.5005(14) 0.9845(11) 0.1674(8) 0.050(2) Uani 0.544(6) 1 d . U P A 1
C31A C -0.5378(15) 0.9654(12) 0.1492(7) 0.033(2) Uani 0.456(6) 1 d . U P A 2
C32A C -0.6771(8) 0.9280(6) 0.1349(8) 0.121(4) Uani 0.544(6) 1 d . U P A 1
H32A H -0.748825 0.981340 0.149723 0.182 Uiso 0.544(6) 1 calc R U P A 1
H32B H -0.691056 0.857206 0.162362 0.182 Uiso 0.544(6) 1 calc R U P A 1
H32C H -0.705327 0.909055 0.071507 0.182 Uiso 0.544(6) 1 calc R U P A 1
C32B C -0.6844(7) 0.9518(6) 0.0691(4) 0.0541(17) Uani 0.456(6) 1 d . U P A 2
H32D H -0.725056 0.869649 0.051750 0.081 Uiso 0.456(6) 1 calc R U P A 2
H32E H -0.651169 0.985565 0.021158 0.081 Uiso 0.456(6) 1 calc R U P A 2
H32F H -0.770995 0.991516 0.083096 0.081 Uiso 0.456(6) 1 calc R U P A 2
C33A C -0.4894(6) 1.0973(4) 0.1207(4) 0.0474(13) Uani 0.544(6) 1 d . U P A 1
H33A H -0.532094 1.077545 0.057549 0.071 Uiso 0.544(6) 1 calc R U P A 1
H33B H -0.375127 1.132665 0.134260 0.071 Uiso 0.544(6) 1 calc R U P A 1
H33C H -0.553933 1.151951 0.141134 0.071 Uiso 0.544(6) 1 calc R U P A 1
C33B C -0.4802(8) 1.0907(6) 0.1779(7) 0.072(3) Uani 0.456(6) 1 d . U P A 2
H33D H -0.436651 1.125497 0.133316 0.108 Uiso 0.456(6) 1 calc R U P A 2
H33E H -0.394295 1.099574 0.232831 0.108 Uiso 0.456(6) 1 calc R U P A 2
H33F H -0.571797 1.129357 0.186240 0.108 Uiso 0.456(6) 1 calc R U P A 2
C34 C 0.5233(3) 0.24274(18) 0.47364(13) 0.0390(5) Uani 1 1 d . . . . .
H34A H 0.522337 0.245763 0.535563 0.047 Uiso 1 1 calc R U . . .
H34B H 0.603064 0.191268 0.464504 0.047 Uiso 1 1 calc R U . . .
C35 C 0.3562(3) 0.19289(18) 0.41723(14) 0.0410(5) Uani 1 1 d . . . . .
H35A H 0.355631 0.194033 0.355303 0.049 Uiso 1 1 calc R U . . .
H35B H 0.275672 0.242181 0.428784 0.049 Uiso 1 1 calc R U . . .
C36 C 0.3046(3) 0.0703(2) 0.43277(17) 0.0528(6) Uani 1 1 d . . . . .
H36A H 0.305222 0.069067 0.494691 0.063 Uiso 1 1 calc R U . . .
H36B H 0.384916 0.020902 0.421070 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1343(3) 0.0203(2) 0.37521(19) 0.0671(8) Uani 1 1 d . . . . .
H37A H 0.129792 0.028067 0.314094 0.101 Uiso 1 1 calc R U . . .
H37B H 0.052342 0.062248 0.392170 0.101 Uiso 1 1 calc R U . . .
H37C H 0.111877 -0.061557 0.382575 0.101 Uiso 1 1 calc R U . . .
C38 C 0.9661(2) 0.34029(16) 0.47981(12) 0.0317(4) Uani 1 1 d . . . . .
H38A H 0.919373 0.401881 0.507386 0.038 Uiso 1 1 calc R U . . .
H38B H 1.041593 0.376935 0.448955 0.038 Uiso 1 1 calc R U . . .
C39 C 1.0572(2) 0.27315(17) 0.54823(12) 0.0320(4) Uani 1 1 d . . . . .
H39A H 1.086252 0.203899 0.519267 0.038 Uiso 1 1 calc R U . . .
H39B H 0.984500 0.246585 0.584069 0.038 Uiso 1 1 calc R U . . .
C40 C 1.2118(2) 0.34268(18) 0.60749(13) 0.0371(5) Uani 1 1 d . . . . .
H40A H 1.279495 0.376145 0.571370 0.044 Uiso 1 1 calc R U . . .
H40B H 1.181967 0.407288 0.641307 0.044 Uiso 1 1 calc R U . . .
C41 C 1.3111(3) 0.2708(2) 0.66977(14) 0.0445(5) Uani 1 1 d . . . . .
H41A H 1.343108 0.207737 0.636656 0.067 Uiso 1 1 calc R U . . .
H41B H 1.245427 0.238767 0.706560 0.067 Uiso 1 1 calc R U . . .
H41C H 1.409096 0.319411 0.706493 0.067 Uiso 1 1 calc R U . . .
C42A C -0.4456(8) 1.0191(5) 0.2650(4) 0.080(2) Uani 0.544(6) 1 d . U P A 1
H42A H -0.517806 1.070755 0.281493 0.120 Uiso 0.544(6) 1 calc R U P A 1
H42B H -0.333354 1.058900 0.281156 0.120 Uiso 0.544(6) 1 calc R U P A 1
H42C H -0.450086 0.949897 0.295300 0.120 Uiso 0.544(6) 1 calc R U P A 1
C42B C -0.6057(8) 0.9078(6) 0.2212(4) 0.067(2) Uani 0.456(6) 1 d . U P A 2
H42D H -0.701394 0.942561 0.228039 0.100 Uiso 0.456(6) 1 calc R U P A 2
H42E H -0.520913 0.920425 0.276717 0.100 Uiso 0.456(6) 1 calc R U P A 2
H42F H -0.636967 0.824727 0.203577 0.100 Uiso 0.456(6) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C38 112.72(14) . . ?
C7 O2 C34 114.70(14) . . ?
C2 C1 H1 118.8 . . ?
C2 C1 C15 122.34(16) . 2_665 ?
C15 C1 H1 118.8 2_665 . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.41(17) . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 122.32(16) . . ?
C4 C3 C24 119.10(16) . . ?
C24 C3 C2 118.55(15) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.74(16) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 122.04(16) . . ?
C4 C5 C22 119.56(16) . . ?
C22 C5 C6 118.39(15) . . ?
O1 C6 C5 117.68(15) . . ?
C7 C6 O1 120.31(15) . . ?
C7 C6 C5 122.00(16) . . ?
O2 C7 C8 117.18(15) . . ?
C6 C7 O2 121.41(16) . . ?
C6 C7 C8 121.32(15) . . ?
C9 C8 C7 122.71(16) . . ?
C9 C8 C21 118.78(16) . . ?
C21 C8 C7 118.51(15) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.20(16) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 123.00(16) . . ?
C9 C10 C19 119.19(16) . . ?
C19 C10 C11 117.81(16) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.24(16) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 121.98(16) . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 122.93(15) . . ?
C14 C13 C18 119.43(15) . . ?
C18 C13 C12 117.64(16) . . ?
C13 C14 C15 120.73(15) . . ?
C13 C14 C25 120.26(15) . . ?
C15 C14 C25 118.90(15) . . ?
C14 C15 C1 122.85(15) . 2_665 ?
C14 C15 C16 119.33(16) . . ?
C16 C15 C1 117.82(15) . 2_665 ?
C15 C16 C24 119.79(15) . 2_665 ?
C17 C16 C15 118.55(15) . . ?
C17 C16 C24 121.63(15) . 2_665 ?
C16 C17 H17 118.3 . . ?
C16 C17 C18 123.30(16) . . ?
C18 C17 H17 118.3 . . ?
C13 C18 C19 120.20(15) . . ?
C17 C18 C13 118.61(16) . . ?
C17 C18 C19 121.15(15) . . ?
C10 C19 C18 120.01(15) . . ?
C20 C19 C10 117.97(16) . . ?
C20 C19 C18 121.97(15) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 C19 123.45(16) . . ?
C21 C20 H20 118.3 . . ?
C8 C21 C22 119.76(16) . . ?
C20 C21 C8 118.29(15) . . ?
C20 C21 C22 121.95(15) . . ?
C5 C22 C21 119.96(15) . . ?
C23 C22 C5 117.97(15) . . ?
C23 C22 C21 122.06(16) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 C22 123.32(16) . . ?
C24 C23 H23 118.3 . . ?
C3 C24 C16 119.96(15) . 2_665 ?
C23 C24 C3 118.27(15) . . ?
C23 C24 C16 121.72(16) . 2_665 ?
C26 C25 C14 120.66(17) . . ?
C26 C25 C30 116.76(17) . . ?
C30 C25 C14 122.57(17) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(2) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 121.9(2) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C31 115.0(4) . . ?
C27 C28 C31A 128.8(4) . . ?
C29 C28 C27 116.15(18) . . ?
C29 C28 C31 128.7(4) . . ?
C29 C28 C31A 115.0(4) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(2) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C29 121.31(19) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C28 C31 C33A 108.2(8) . . ?
C32A C31 C28 108.0(7) . . ?
C32A C31 C33A 106.1(9) . . ?
C42A C31 C28 112.5(8) . . ?
C42A C31 C32A 113.6(10) . . ?
C42A C31 C33A 108.2(7) . . ?
C28 C31A C42B 107.7(8) . . ?
C32B C31A C28 114.6(7) . . ?
C32B C31A C42B 104.8(8) . . ?
C33B C31A C28 110.1(8) . . ?
C33B C31A C32B 109.5(10) . . ?
C33B C31A C42B 110.0(9) . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C32B H32D 109.5 . . ?
C31A C32B H32E 109.5 . . ?
C31A C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31 C33A H33A 109.5 . . ?
C31 C33A H33B 109.5 . . ?
C31 C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31A C33B H33D 109.5 . . ?
C31A C33B H33E 109.5 . . ?
C31A C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O2 C34 H34A 109.1 . . ?
O2 C34 H34B 109.1 . . ?
O2 C34 C35 112.51(16) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C34 C35 C36 112.92(18) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C35 C36 C37 112.6(2) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 H38A 109.9 . . ?
O1 C38 H38B 109.9 . . ?
O1 C38 C39 108.86(15) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
C38 C39 C40 113.14(17) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 C39 112.57(18) . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C31 C42A H42A 109.5 . . ?
C31 C42A H42B 109.5 . . ?
C31 C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C31A C42B H42D 109.5 . . ?
C31A C42B H42E 109.5 . . ?
C31A C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.385(2) . ?
O1 C38 1.434(2) . ?
O2 C7 1.381(2) . ?
O2 C34 1.451(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.352(3) . ?
C1 C15 1.444(2) 2_665 ?
C2 H2 0.9500 . ?
C2 C3 1.441(2) . ?
C3 C4 1.401(2) . ?
C3 C24 1.421(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(2) . ?
C5 C6 1.446(2) . ?
C5 C22 1.419(2) . ?
C6 C7 1.359(2) . ?
C7 C8 1.447(2) . ?
C8 C9 1.398(2) . ?
C8 C21 1.427(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(3) . ?
C10 C11 1.439(2) . ?
C10 C19 1.425(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.444(2) . ?
C13 C14 1.412(2) . ?
C13 C18 1.425(2) . ?
C14 C15 1.414(2) . ?
C14 C25 1.500(2) . ?
C15 C16 1.428(2) . ?
C16 C17 1.387(2) . ?
C16 C24 1.455(2) 2_665 ?
C17 H17 0.9500 . ?
C17 C18 1.390(2) . ?
C18 C19 1.460(2) . ?
C19 C20 1.393(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(2) . ?
C21 C22 1.459(2) . ?
C22 C23 1.395(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(2) . ?
C25 C26 1.366(3) . ?
C25 C30 1.374(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(3) . ?
C28 C29 1.371(3) . ?
C28 C31 1.540(14) . ?
C28 C31A 1.558(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32A 1.520(11) . ?
C31 C33A 1.577(15) . ?
C31 C42A 1.516(12) . ?
C31A C32B 1.528(11) . ?
C31A C33B 1.494(14) . ?
C31A C42B 1.582(15) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.505(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.515(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.533(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.504(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.518(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.511(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C6 C7 O2 4.3(3) . . . . ?
O1 C6 C7 C8 -179.24(15) . . . . ?
O1 C38 C39 C40 170.97(15) . . . . ?
O2 C7 C8 C9 -0.5(3) . . . . ?
O2 C7 C8 C21 178.50(15) . . . . ?
O2 C34 C35 C36 176.89(16) . . . . ?
C1 C2 C3 C4 176.65(17) . . . . ?
C1 C2 C3 C24 -1.4(3) . . . . ?
C1 C15 C16 C17 -178.58(16) 2_665 . . . ?
C1 C15 C16 C24 3.3(2) 2_665 . . 2_665 ?
C2 C3 C4 C5 -176.17(17) . . . . ?
C2 C3 C24 C16 -1.4(2) . . . 2_665 ?
C2 C3 C24 C23 176.03(16) . . . . ?
C3 C4 C5 C6 178.65(16) . . . . ?
C3 C4 C5 C22 -0.1(3) . . . . ?
C4 C3 C24 C16 -179.53(15) . . . 2_665 ?
C4 C3 C24 C23 -2.1(3) . . . . ?
C4 C5 C6 O1 0.2(3) . . . . ?
C4 C5 C6 C7 -178.50(17) . . . . ?
C4 C5 C22 C21 177.60(16) . . . . ?
C4 C5 C22 C23 -1.5(2) . . . . ?
C5 C6 C7 O2 -177.07(15) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C5 C22 C23 C24 1.2(3) . . . . ?
C6 O1 C38 C39 174.89(14) . . . . ?
C6 C5 C22 C21 -1.2(2) . . . . ?
C6 C5 C22 C23 179.78(16) . . . . ?
C6 C7 C8 C9 -177.13(17) . . . . ?
C6 C7 C8 C21 1.9(3) . . . . ?
C7 O2 C34 C35 -69.0(2) . . . . ?
C7 C8 C9 C10 -179.52(17) . . . . ?
C7 C8 C21 C20 177.77(16) . . . . ?
C7 C8 C21 C22 -2.8(2) . . . . ?
C8 C9 C10 C11 -177.30(17) . . . . ?
C8 C9 C10 C19 1.8(3) . . . . ?
C8 C21 C22 C5 2.5(2) . . . . ?
C8 C21 C22 C23 -178.50(16) . . . . ?
C9 C8 C21 C20 -3.2(3) . . . . ?
C9 C8 C21 C22 176.27(16) . . . . ?
C9 C10 C11 C12 178.12(18) . . . . ?
C9 C10 C19 C18 179.35(16) . . . . ?
C9 C10 C19 C20 -3.2(3) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C10 C19 C20 C21 1.5(3) . . . . ?
C11 C10 C19 C18 -1.5(3) . . . . ?
C11 C10 C19 C20 175.89(17) . . . . ?
C11 C12 C13 C14 -179.14(18) . . . . ?
C11 C12 C13 C18 1.4(3) . . . . ?
C12 C13 C14 C15 -179.31(16) . . . . ?
C12 C13 C14 C25 4.5(3) . . . . ?
C12 C13 C18 C17 178.32(16) . . . . ?
C12 C13 C18 C19 -3.8(2) . . . . ?
C13 C14 C15 C1 179.93(16) . . . 2_665 ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C13 C14 C25 C26 83.7(2) . . . . ?
C13 C14 C25 C30 -97.5(2) . . . . ?
C13 C18 C19 C10 4.0(2) . . . . ?
C13 C18 C19 C20 -173.32(16) . . . . ?
C14 C13 C18 C17 -1.2(2) . . . . ?
C14 C13 C18 C19 176.67(15) . . . . ?
C14 C15 C16 C17 1.8(2) . . . . ?
C14 C15 C16 C24 -176.28(15) . . . 2_665 ?
C14 C25 C26 C27 178.0(2) . . . . ?
C14 C25 C30 C29 -178.0(2) . . . . ?
C15 C1 C2 C3 1.9(3) 2_665 . . . ?
C15 C14 C25 C26 -92.5(2) . . . . ?
C15 C14 C25 C30 86.2(2) . . . . ?
C15 C16 C17 C18 -3.0(3) . . . . ?
C16 C17 C18 C13 2.7(3) . . . . ?
C16 C17 C18 C19 -175.16(16) . . . . ?
C17 C18 C19 C10 -178.25(16) . . . . ?
C17 C18 C19 C20 4.5(3) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C18 C13 C14 C25 -176.00(16) . . . . ?
C18 C19 C20 C21 178.87(16) . . . . ?
C19 C10 C11 C12 -1.0(3) . . . . ?
C19 C20 C21 C8 1.7(3) . . . . ?
C19 C20 C21 C22 -177.73(16) . . . . ?
C20 C21 C22 C5 -178.10(16) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C8 C9 C10 1.5(3) . . . . ?
C21 C22 C23 C24 -177.82(16) . . . . ?
C22 C5 C6 O1 178.91(15) . . . . ?
C22 C5 C6 C7 0.2(3) . . . . ?
C22 C23 C24 C3 0.6(3) . . . . ?
C22 C23 C24 C16 177.95(16) . . . 2_665 ?
C24 C3 C4 C5 1.9(3) . . . . ?
C24 C16 C17 C18 175.09(16) 2_665 . . . ?
C25 C14 C15 C1 -3.9(3) . . . 2_665 ?
C25 C14 C15 C16 175.72(16) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C25 C30 C29 0.8(3) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
C26 C27 C28 C31 176.4(6) . . . . ?
C26 C27 C28 C31A -176.8(6) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C27 C28 C31 C32A 176.0(7) . . . . ?
C27 C28 C31 C33A 61.6(7) . . . . ?
C27 C28 C31 C42A -57.8(9) . . . . ?
C27 C28 C31A C32B 131.0(7) . . . . ?
C27 C28 C31A C33B 7.1(11) . . . . ?
C27 C28 C31A C42B -112.8(7) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?
C29 C28 C31 C32A -9.0(12) . . . . ?
C29 C28 C31 C33A -123.4(5) . . . . ?
C29 C28 C31 C42A 117.2(6) . . . . ?
C29 C28 C31A C32B -46.6(11) . . . . ?
C29 C28 C31A C33B -170.6(6) . . . . ?
C29 C28 C31A C42B 69.5(7) . . . . ?
C30 C25 C26 C27 -0.9(4) . . . . ?
C31 C28 C29 C30 -175.8(6) . . . . ?
C31A C28 C29 C30 177.1(5) . . . . ?
C34 O2 C7 C6 -69.5(2) . . . . ?
C34 O2 C7 C8 113.94(18) . . . . ?
C34 C35 C36 C37 179.90(19) . . . . ?
C38 O1 C6 C5 93.62(18) . . . . ?
C38 O1 C6 C7 -87.7(2) . . . . ?
C38 C39 C40 C41 -174.03(16) . . . . ?
