#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:33:11 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/01/1570192.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_1570192
loop_
_publ_author_name
'Appiarius, Yannik'
'Míguez-Lago, Sandra'
'Puylaert, Pim'
'Wolf, Noah'
'Kumar, Sourabh'
'Molkenthin, Martin'
'Miguel, Delia'
'Neudecker, Tim'
'Juríček, Michal'
'Campaña, Araceli G'
'Staubitz, Anne'
_publ_section_title
;
 Boosting quantum yields and circularly polarized luminescence of penta-
 and hexahelicenes by doping with two BN-groups.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              466
_journal_page_last               476
_journal_paper_doi               10.1039/d3sc02685j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C40 H34'
_chemical_formula_sum            'C40 H34'
_chemical_formula_weight         514.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2022-07-26 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.032(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.554(5)
_cell_length_b                   14.479(4)
_cell_length_c                   15.943(6)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.19
_cell_volume                     2798.8(17)
_computing_cell_refinement       '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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55723
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.605
_diffrn_reflns_theta_min         2.392
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1309 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.9578.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_recrystallization_method DCM/Hexanes
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0044(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         8551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0635P)²+1.6890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6787
_reflns_number_total             8551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02685j3.cif
_cod_data_source_block           appiariusy220714_0m
_cod_depositor_comments
'Adding full bibliography for 1570192--1570197.cif.'
_cod_original_cell_volume        2798.8(16)
_cod_database_code               1570192
_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   0.988
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C30(H30), C25(H25), C36(H36), C24(H24), C18(H18),
 C22(H22), C2(H2), C31(H31), C21(H21), C19(H19), C28(H28), C34(H34), C27(H27)
1.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C39(H39A,H39B,H39C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 0.65633(10) 0.39463(9) 0.09386(8) 0.0169(2) Uani 1 1 d . . . . .
H6 H 0.624129 0.389273 0.033178 0.020 Uiso 1 1 calc R U . . .
C5 C 0.59296(10) 0.42948(8) 0.14664(8) 0.0150(2) Uani 1 1 d . . . . .
C26 C 0.24290(10) 0.39903(9) 0.39390(8) 0.0169(2) Uani 1 1 d . . . . .
C12 C 0.42186(9) 0.42163(8) 0.36245(7) 0.0128(2) Uani 1 1 d . . . . .
C13 C 0.33570(9) 0.35842(8) 0.37303(7) 0.0135(2) Uani 1 1 d . . . . .
C10 C 0.57103(9) 0.46342(8) 0.29591(7) 0.0136(2) Uani 1 1 d . . . . .
C11 C 0.49509(9) 0.40039(8) 0.31094(7) 0.0126(2) Uani 1 1 d . . . . .
H11 H 0.492005 0.340668 0.285752 0.015 Uiso 1 1 calc R U . . .
C1 C 0.76561(10) 0.36740(9) 0.12756(8) 0.0175(2) Uani 1 1 d . . . . .
C16 C 0.53655(9) 0.22715(8) 0.41816(7) 0.0128(2) Uani 1 1 d . . . . .
H16 H 0.546978 0.288158 0.440727 0.015 Uiso 1 1 calc R U . . .
C30 C 0.50858(10) 0.57438(8) 0.38545(8) 0.0165(2) Uani 1 1 d . . . . .
H30 H 0.515480 0.633038 0.413043 0.020 Uiso 1 1 calc R U . . .
C35 C 0.93460(10) 0.27505(9) 0.58958(9) 0.0198(3) Uani 1 1 d . . . . .
C33 C 0.74856(10) 0.21755(8) 0.57748(8) 0.0155(2) Uani 1 1 d . . . . .
C29 C 0.42500(10) 0.51309(8) 0.39556(7) 0.0145(2) Uani 1 1 d . . . . .
C17 C 0.62613(10) 0.16786(8) 0.43390(8) 0.0141(2) Uani 1 1 d . . . . .
C15 C 0.42995(9) 0.20007(8) 0.36961(7) 0.0127(2) Uani 1 1 d . . . . .
C23 C 0.22880(10) 0.21510(9) 0.33576(8) 0.0167(2) Uani 1 1 d . . . . .
C4 C 0.64079(10) 0.43723(8) 0.23651(8) 0.0138(2) Uani 1 1 d . . . . .
C37 C 0.82499(10) 0.21239(9) 0.45229(8) 0.0167(2) Uani 1 1 d . . . . .
C25 C 0.14230(10) 0.34868(10) 0.38002(9) 0.0215(3) Uani 1 1 d . . . . .
H25 H 0.080704 0.375858 0.394768 0.026 Uiso 1 1 calc R U . . .
C20 C 0.41612(10) 0.10672(9) 0.34066(8) 0.0161(2) Uani 1 1 d . . . . .
C36 C 0.92271(10) 0.25011(9) 0.50342(9) 0.0195(3) Uani 1 1 d . . . . .
H36 H 0.983008 0.259022 0.478545 0.023 Uiso 1 1 calc R U . . .
C32 C 0.73556(10) 0.19905(8) 0.48889(8) 0.0142(2) Uani 1 1 d . . . . .
C14 C 0.33301(9) 0.25948(8) 0.35750(7) 0.0131(2) Uani 1 1 d . . . . .
C24 C 0.13365(10) 0.26229(10) 0.34596(9) 0.0213(3) Uani 1 1 d . . . . .
H24 H 0.063546 0.233153 0.328802 0.026 Uiso 1 1 calc R U . . .
C18 C 0.61209(11) 0.07802(9) 0.39865(9) 0.0191(2) Uani 1 1 d . . . . .
H18 H 0.673759 0.037954 0.406051 0.023 Uiso 1 1 calc R U . . .
C22 C 0.21824(10) 0.12167(10) 0.30547(8) 0.0197(3) Uani 1 1 d . . . . .
H22 H 0.146946 0.094952 0.286215 0.024 Uiso 1 1 calc R U . . .
C2 C 0.81321(10) 0.38096(9) 0.21556(8) 0.0175(2) Uani 1 1 d . . . . .
H2 H 0.888752 0.365884 0.238895 0.021 Uiso 1 1 calc R U . . .
C31 C 0.57994(10) 0.55090(8) 0.33660(8) 0.0165(2) Uani 1 1 d . . . . .
H31 H 0.635075 0.593256 0.330180 0.020 Uiso 1 1 calc R U . . .
C3 C 0.75277(10) 0.41623(9) 0.27069(8) 0.0160(2) Uani 1 1 d . . . . .
C21 C 0.30803(11) 0.07069(9) 0.30376(8) 0.0193(2) Uani 1 1 d . . . . .
H21 H 0.299259 0.011040 0.278077 0.023 Uiso 1 1 calc R U . . .
C19 C 0.50924(11) 0.04847(9) 0.35363(9) 0.0200(3) Uani 1 1 d . . . . .
H19 H 0.500518 -0.012434 0.330708 0.024 Uiso 1 1 calc R U . . .
C28 C 0.33833(11) 0.54484(9) 0.43136(8) 0.0180(2) Uani 1 1 d . . . . .
H28 H 0.344194 0.603217 0.459379 0.022 Uiso 1 1 calc R U . . .
C9 C 0.47617(10) 0.46177(9) 0.10722(8) 0.0183(2) Uani 1 1 d . . . . .
H9A H 0.471323 0.528388 0.116440 0.027 Uiso 1 1 calc R U . . .
H9B H 0.425832 0.429231 0.134885 0.027 Uiso 1 1 calc R U . . .
H9C H 0.455641 0.448621 0.044785 0.027 Uiso 1 1 calc R U . . .
C34 C 0.84711(10) 0.25697(9) 0.62570(8) 0.0180(2) Uani 1 1 d . . . . .
H34 H 0.854558 0.271868 0.684981 0.022 Uiso 1 1 calc R U . . .
C27 C 0.24806(10) 0.49184(10) 0.42535(8) 0.0191(3) Uani 1 1 d . . . . .
H27 H 0.186832 0.516732 0.442364 0.023 Uiso 1 1 calc R U . . .
C39 C 0.66022(11) 0.19377(10) 0.62223(9) 0.0204(3) Uani 1 1 d . . . . .
H39A H 0.616275 0.248940 0.625556 0.031 Uiso 1 1 calc R U . . .
H39B H 0.694584 0.171300 0.681012 0.031 Uiso 1 1 calc R U . . .
H39C H 0.612327 0.145607 0.589257 0.031 Uiso 1 1 calc R U . . .
C8 C 0.80733(11) 0.43069(10) 0.36570(8) 0.0207(3) Uani 1 1 d . . . . .
H8A H 0.810778 0.496931 0.378772 0.031 Uiso 1 1 calc R U . . .
H8B H 0.882197 0.405237 0.379535 0.031 Uiso 1 1 calc R U . . .
H8C H 0.764503 0.399325 0.400617 0.031 Uiso 1 1 calc R U . . .
C7 C 0.83049(12) 0.32571(10) 0.06941(10) 0.0248(3) Uani 1 1 d . . . . .
H7A H 0.792447 0.270446 0.041092 0.037 Uiso 1 1 calc R U . . .
H7B H 0.904310 0.308808 0.104249 0.037 Uiso 1 1 calc R U . . .
H7C H 0.836815 0.370827 0.025128 0.037 Uiso 1 1 calc R U . . .
C38 C 0.81604(11) 0.18776(10) 0.35892(9) 0.0226(3) Uani 1 1 d . . . . .
H38A H 0.878376 0.214589 0.341027 0.034 Uiso 1 1 calc R U . . .
H38B H 0.746831 0.212237 0.322119 0.034 Uiso 1 1 calc R U . . .
H38C H 0.817106 0.120439 0.352873 0.034 Uiso 1 1 calc R U . . .
C40 C 1.03936(12) 0.31919(11) 0.64274(10) 0.0282(3) Uani 1 1 d . . . . .
H40A H 1.089071 0.330980 0.605622 0.042 Uiso 1 1 calc R U . . .
H40B H 1.075388 0.277600 0.690106 0.042 Uiso 1 1 calc R U . . .
H40C H 1.021623 0.377653 0.667001 0.042 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 2.00 -1.00 0.1670
-4.00 -3.00 4.00 0.1390
-4.00 -1.00 3.00 0.1160
-4.00 3.00 1.00 0.1630
-4.00 -1.00 4.00 0.0950
-4.00 2.00 3.00 0.1290
-4.00 1.00 4.00 0.0910
-3.00 -1.00 0.00 0.1750
-3.00 3.00 -1.00 0.1730
-3.00 -2.00 1.00 0.1810
-3.00 1.00 0.00 0.1590
-3.00 -2.00 2.00 0.1540
-3.00 0.00 4.00 0.0940
-2.00 -4.00 1.00 0.2100
-1.00 0.00 0.00 0.1460
-1.00 -4.00 2.00 0.1900
-1.00 0.00 1.00 0.0870
-1.00 -2.00 3.00 0.1280
0.00 3.00 -1.00 0.1770
0.00 -2.00 1.00 0.1790
1.00 0.00 0.00 0.0380
1.00 4.00 -4.00 0.1490
1.00 1.00 -2.00 0.1060
2.00 4.00 -1.00 0.1340
2.00 3.00 -1.00 0.1220
2.00 3.00 -2.00 0.1120
2.00 0.00 -1.00 0.0090
2.00 0.00 -3.00 0.0410
3.00 3.00 -2.00 0.0970
3.00 3.00 -4.00 0.1010
3.00 -3.00 -2.00 0.0990
4.00 -1.00 0.00 0.0550
4.00 2.00 -1.00 0.0700
4.00 1.00 -1.00 0.0460
4.00 0.00 -1.00 0.0210
4.00 -2.00 -1.00 0.0650
4.00 1.00 -3.00 0.0310
4.00 0.00 -3.00 0.0140
4.00 -1.00 -3.00 0.0330
4.00 -1.00 -4.00 0.0460
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
C5 C6 H6 119.0 . . ?
C5 C6 C1 121.90(12) . . ?
C1 C6 H6 119.0 . . ?
C6 C5 C4 118.95(11) . . ?
C6 C5 C9 120.33(11) . . ?
C4 C5 C9 120.69(11) . . ?
C13 C26 C25 119.99(12) . . ?
C13 C26 C27 120.41(11) . . ?
C25 C26 C27 119.54(11) . . ?
C11 C12 C13 122.87(11) . . ?
C11 C12 C29 117.24(11) . . ?
C29 C12 C13 119.40(11) . . ?
C26 C13 C12 116.43(11) . . ?
C26 C13 C14 117.67(11) . . ?
C14 C13 C12 125.72(10) . . ?
C11 C10 C4 119.00(11) . . ?
C11 C10 C31 119.14(11) . . ?
C31 C10 C4 121.86(11) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 C12 122.46(11) . . ?
C10 C11 H11 118.8 . . ?
C6 C1 C7 120.67(12) . . ?
C2 C1 C6 118.14(12) . . ?
C2 C1 C7 121.17(12) . . ?
C17 C16 H16 118.8 . . ?
C17 C16 C15 122.35(11) . . ?
C15 C16 H16 118.8 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C31 C30 C29 121.42(11) . . ?
C36 C35 C34 117.79(12) . . ?
C36 C35 C40 121.29(13) . . ?
C34 C35 C40 120.92(13) . . ?
C32 C33 C39 121.66(11) . . ?
C34 C33 C32 119.09(12) . . ?
C34 C33 C39 119.23(12) . . ?
C12 C29 C28 119.80(11) . . ?
C30 C29 C12 119.45(11) . . ?
C30 C29 C28 120.50(11) . . ?
C16 C17 C32 119.90(11) . . ?
C16 C17 C18 119.21(11) . . ?
C18 C17 C32 120.89(11) . . ?
C16 C15 C20 117.27(11) . . ?
C16 C15 C14 123.06(11) . . ?
C20 C15 C14 119.24(10) . . ?
C14 C23 C24 120.25(12) . . ?
C14 C23 C22 120.66(11) . . ?
C24 C23 C22 119.07(11) . . ?
C5 C4 C10 119.97(11) . . ?
C3 C4 C5 119.88(11) . . ?
C3 C4 C10 120.09(11) . . ?
C36 C37 C32 119.12(12) . . ?
C36 C37 C38 119.91(12) . . ?
C32 C37 C38 120.97(11) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.64(12) . . ?
C24 C25 H25 119.7 . . ?
C15 C20 C21 120.15(11) . . ?
C19 C20 C15 119.50(11) . . ?
C19 C20 C21 120.23(12) . . ?
C35 C36 C37 122.09(12) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C33 C32 C17 119.77(11) . . ?
C33 C32 C37 119.60(11) . . ?
C37 C32 C17 120.61(11) . . ?
C13 C14 C15 125.18(10) . . ?
C23 C14 C13 117.90(11) . . ?
C23 C14 C15 116.71(11) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.43(12) . . ?
C25 C24 H24 119.8 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.96(12) . . ?
C19 C18 H18 120.0 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.17(11) . . ?
C21 C22 H22 119.4 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.68(12) . . ?
C3 C2 H2 119.2 . . ?
C10 C31 H31 120.1 . . ?
C30 C31 C10 119.75(11) . . ?
C30 C31 H31 120.1 . . ?
C4 C3 C8 120.59(11) . . ?
C2 C3 C4 119.18(11) . . ?
C2 C3 C8 120.24(11) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.94(12) . . ?
C22 C21 H21 120.0 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.40(12) . . ?
C18 C19 H19 119.3 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.02(12) . . ?
C27 C28 H28 120.0 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C35 C34 C33 122.03(12) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.29(11) . . ?
C28 C27 H27 119.4 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C6 H6 0.9500 . ?
C6 C5 1.3938(17) . ?
C6 C1 1.3943(18) . ?
C5 C4 1.4071(17) . ?
C5 C9 1.5118(18) . ?
C26 C13 1.4194(17) . ?
C26 C25 1.4250(19) . ?
C26 C27 1.4300(19) . ?
C12 C13 1.4598(17) . ?
C12 C11 1.4163(16) . ?
C12 C29 1.4223(17) . ?
C13 C14 1.4526(17) . ?
C10 C11 1.3847(16) . ?
C10 C4 1.4959(17) . ?
C10 C31 1.4142(17) . ?
C11 H11 0.9500 . ?
C1 C2 1.3890(19) . ?
C1 C7 1.5095(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.3850(16) . ?
C16 C15 1.4166(16) . ?
C30 H30 0.9500 . ?
C30 C29 1.4150(18) . ?
C30 C31 1.3736(18) . ?
C35 C36 1.390(2) . ?
C35 C34 1.3910(19) . ?
C35 C40 1.5094(19) . ?
C33 C32 1.4049(18) . ?
C33 C34 1.3979(18) . ?
C33 C39 1.5059(18) . ?
C29 C28 1.4293(17) . ?
C17 C32 1.4952(17) . ?
C17 C18 1.4098(17) . ?
C15 C20 1.4243(17) . ?
C15 C14 1.4617(16) . ?
C23 C14 1.4176(17) . ?
C23 C24 1.4217(18) . ?
C23 C22 1.4309(19) . ?
C4 C3 1.4031(17) . ?
C37 C36 1.3961(18) . ?
C37 C32 1.4065(17) . ?
C37 C38 1.5063(19) . ?
C25 H25 0.9500 . ?
C25 C24 1.357(2) . ?
C20 C21 1.4302(18) . ?
C20 C19 1.4126(18) . ?
C36 H36 0.9500 . ?
C24 H24 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.3728(18) . ?
C22 H22 0.9500 . ?
C22 C21 1.354(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.3981(18) . ?
C31 H31 0.9500 . ?
C3 C8 1.5064(18) . ?
C21 H21 0.9500 . ?
C19 H19 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.3513(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C34 H34 0.9500 . ?
C27 H27 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C6 C5 C4 C10 -172.57(11) . . . . ?
C6 C5 C4 C3 4.51(17) . . . . ?
C6 C1 C2 C3 3.39(19) . . . . ?
C5 C6 C1 C2 -3.82(19) . . . . ?
C5 C6 C1 C7 177.09(12) . . . . ?
C5 C4 C3 C2 -4.92(18) . . . . ?
C5 C4 C3 C8 175.55(11) . . . . ?
C26 C13 C14 C15 -154.11(11) . . . . ?
C26 C13 C14 C23 20.40(16) . . . . ?
C26 C25 C24 C23 9.6(2) . . . . ?
C12 C13 C14 C15 31.04(18) . . . . ?
C12 C13 C14 C23 -154.45(11) . . . . ?
C12 C29 C28 C27 -7.08(18) . . . . ?
C13 C26 C25 C24 -0.79(19) . . . . ?
C13 C26 C27 C28 3.81(18) . . . . ?
C13 C12 C11 C10 174.96(11) . . . . ?
C13 C12 C29 C30 179.91(11) . . . . ?
C13 C12 C29 C28 -5.86(16) . . . . ?
C10 C4 C3 C2 172.15(11) . . . . ?
C10 C4 C3 C8 -7.38(18) . . . . ?
C11 C12 C13 C26 -154.70(11) . . . . ?
C11 C12 C13 C14 20.21(18) . . . . ?
C11 C12 C29 C30 -7.88(16) . . . . ?
C11 C12 C29 C28 166.35(11) . . . . ?
C11 C10 C4 C5 70.77(15) . . . . ?
C11 C10 C4 C3 -106.30(13) . . . . ?
C11 C10 C31 C30 -4.37(17) . . . . ?
C1 C6 C5 C4 -0.08(18) . . . . ?
C1 C6 C5 C9 177.59(11) . . . . ?
C1 C2 C3 C4 0.93(19) . . . . ?
C1 C2 C3 C8 -179.54(12) . . . . ?
C16 C17 C32 C33 65.97(16) . . . . ?
C16 C17 C32 C37 -112.36(13) . . . . ?
C16 C17 C18 C19 -3.75(19) . . . . ?
C16 C15 C20 C21 169.91(11) . . . . ?
C16 C15 C20 C19 -6.14(17) . . . . ?
C16 C15 C14 C13 16.37(18) . . . . ?
C16 C15 C14 C23 -158.20(11) . . . . ?
C30 C29 C28 C27 167.09(12) . . . . ?
C29 C12 C13 C26 17.05(16) . . . . ?
C29 C12 C13 C14 -168.04(11) . . . . ?
C29 C12 C11 C10 3.04(17) . . . . ?
C29 C30 C31 C10 -0.58(18) . . . . ?
C29 C28 C27 C26 8.25(19) . . . . ?
C17 C16 C15 C20 3.20(17) . . . . ?
C17 C16 C15 C14 175.59(11) . . . . ?
C17 C18 C19 C20 0.7(2) . . . . ?
C15 C16 C17 C32 -177.31(11) . . . . ?
C15 C16 C17 C18 1.73(18) . . . . ?
C15 C20 C21 C22 -7.67(19) . . . . ?
C15 C20 C19 C18 4.34(19) . . . . ?
C23 C22 C21 C20 6.34(19) . . . . ?
C4 C10 C11 C12 -176.48(10) . . . . ?
C4 C10 C31 C30 175.18(11) . . . . ?
C25 C26 C13 C12 161.12(11) . . . . ?
C25 C26 C13 C14 -14.22(17) . . . . ?
C25 C26 C27 C28 -173.51(12) . . . . ?
C20 C15 C14 C13 -171.39(11) . . . . ?
C20 C15 C14 C23 14.05(16) . . . . ?
C36 C35 C34 C33 -1.83(19) . . . . ?
C36 C37 C32 C33 -4.54(18) . . . . ?
C36 C37 C32 C17 173.79(11) . . . . ?
C32 C33 C34 C35 -2.66(19) . . . . ?
C32 C17 C18 C19 175.28(12) . . . . ?
C32 C37 C36 C35 -0.04(19) . . . . ?
C14 C15 C20 C21 -2.78(17) . . . . ?
C14 C15 C20 C19 -178.83(11) . . . . ?
C14 C23 C24 C25 -2.83(19) . . . . ?
C14 C23 C22 C21 5.70(19) . . . . ?
C24 C23 C14 C13 -12.24(17) . . . . ?
C24 C23 C14 C15 162.73(11) . . . . ?
C24 C23 C22 C21 -172.69(12) . . . . ?
C18 C17 C32 C33 -113.05(14) . . . . ?
C18 C17 C32 C37 68.62(16) . . . . ?
C22 C23 C14 C13 169.38(11) . . . . ?
C22 C23 C14 C15 -15.65(16) . . . . ?
C22 C23 C24 C25 175.57(12) . . . . ?
C31 C10 C11 C12 3.09(17) . . . . ?
C31 C10 C4 C5 -108.79(13) . . . . ?
C31 C10 C4 C3 74.14(15) . . . . ?
C31 C30 C29 C12 6.85(18) . . . . ?
C31 C30 C29 C28 -167.34(12) . . . . ?
C21 C20 C19 C18 -171.72(13) . . . . ?
C19 C20 C21 C22 168.35(12) . . . . ?
C9 C5 C4 C10 9.77(17) . . . . ?
C9 C5 C4 C3 -173.16(11) . . . . ?
C34 C35 C36 C37 3.20(19) . . . . ?
C34 C33 C32 C17 -172.50(11) . . . . ?
C34 C33 C32 C37 5.84(18) . . . . ?
C27 C26 C13 C12 -16.18(16) . . . . ?
C27 C26 C13 C14 168.48(11) . . . . ?
C27 C26 C25 C24 176.54(12) . . . . ?
C39 C33 C32 C17 9.08(17) . . . . ?
C39 C33 C32 C37 -172.57(11) . . . . ?
C39 C33 C34 C35 175.79(12) . . . . ?
C7 C1 C2 C3 -177.52(12) . . . . ?
C38 C37 C36 C35 179.18(12) . . . . ?
C38 C37 C32 C33 176.25(12) . . . . ?
C38 C37 C32 C17 -5.42(18) . . . . ?
C40 C35 C36 C37 -177.56(13) . . . . ?
C40 C35 C34 C33 178.93(12) . . . . ?
