#------------------------------------------------------------------------------
#$Date: 2023-09-29 01:59:48 +0300 (Fri, 29 Sep 2023) $
#$Revision: 286599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714058.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_7714058
loop_
_publ_author_name
'Gillespie, Angus A.'
'Roemer, Max'
'Jago, David'
'Sobolev, Alexandre N.'
'Nealon, Gareth L.'
'Spackman, Peter R.'
'Moggach, Stephen A.'
'Koutsantonis, George'
_publ_section_title
;
 Functionalised organometallic photoswitches containing dihydropyrene
 units
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02505E
_journal_year                    2023
_chemical_formula_moiety         'C56 H62'
_chemical_formula_sum            'C56 H62'
_chemical_formula_weight         735.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-30 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.938(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6557(2)
_cell_length_b                   12.9547(2)
_cell_length_c                   18.6848(3)
_cell_measurement_reflns_used    14814
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.187
_cell_measurement_theta_min      2.332
_cell_volume                     2286.67(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0678775
_diffrn_orient_matrix_UB_12      -0.0014336
_diffrn_orient_matrix_UB_13      -0.0089300
_diffrn_orient_matrix_UB_21      0.0007604
_diffrn_orient_matrix_UB_22      0.0547146
_diffrn_orient_matrix_UB_23      -0.0014850
_diffrn_orient_matrix_UB_31      0.0320302
_diffrn_orient_matrix_UB_32      0.0018265
_diffrn_orient_matrix_UB_33      0.0377305
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49463
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.757
_diffrn_reflns_theta_min         1.927
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.97823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.197
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         8016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0547
_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)+(0.0450P)²+0.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5836
_reflns_number_total             8016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02505e2.cif
_cod_data_source_block           gk532
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714058
_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_min   0.976
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.67461(11) 0.34748(8) 0.27429(6) 0.0268(2) Uani 1 1 d . . . . .
H1 H 0.737485 0.394546 0.258442 0.032 Uiso 1 1 calc R U . . .
C2 C 0.72201(11) 0.29262(8) 0.33975(5) 0.0263(2) Uani 1 1 d . . . . .
C3 C 0.62984(11) 0.22264(8) 0.36353(5) 0.02406(19) Uani 1 1 d . . . . .
H3 H 0.662978 0.185547 0.407610 0.029 Uiso 1 1 calc R U . . .
C3A C 0.49285(11) 0.20544(8) 0.32548(5) 0.02287(19) Uani 1 1 d . . . . .
C4 C 0.39868(11) 0.13435(7) 0.34739(5) 0.02125(18) Uani 1 1 d . . . . .
C5 C 0.26090(11) 0.11949(7) 0.30543(5) 0.02236(19) Uani 1 1 d . . . . .
H5 H 0.198714 0.073422 0.322790 0.027 Uiso 1 1 calc R U . . .
C6A C 0.21375(11) 0.17018(8) 0.23961(5) 0.0245(2) Uani 1 1 d . . . . .
C6 C 0.07902(11) 0.15562(8) 0.19632(5) 0.0265(2) Uani 1 1 d . . . . .
H6 H 0.016471 0.108473 0.212366 0.032 Uiso 1 1 calc R U . . .
C7 C 0.03268(11) 0.20773(9) 0.13031(6) 0.0277(2) Uani 1 1 d . . . . .
C8A C 0.26028(11) 0.29884(8) 0.14553(5) 0.0240(2) Uani 1 1 d . . . . .
C8 C 0.12425(11) 0.27925(8) 0.10671(5) 0.0253(2) Uani 1 1 d . . . . .
H8 H 0.091138 0.315524 0.062282 0.030 Uiso 1 1 calc R U . . .
C9 C 0.35376(11) 0.36968(8) 0.12394(5) 0.0245(2) Uani 1 1 d . . . . .
H9 H 0.323689 0.407368 0.079844 0.029 Uiso 1 1 calc R U . . .
C10A C 0.53904(11) 0.33537(8) 0.23187(5) 0.0261(2) Uani 1 1 d . . . . .
C10 C 0.48932(11) 0.38626(8) 0.16532(5) 0.0253(2) Uani 1 1 d . . . . .
H10 H 0.549980 0.433525 0.147916 0.030 Uiso 1 1 calc R U . . .
C11 C 0.42420(17) 0.28177(13) 0.26565(8) 0.0189(3) Uani 0.615(3) 1 d . . P A 1
C12 C 0.32404(17) 0.22217(14) 0.20547(9) 0.0195(3) Uani 0.615(3) 1 d . . P A 1
C13 C 0.4039(2) 0.13763(13) 0.17055(9) 0.0258(4) Uani 0.615(3) 1 d . . P A 1
H13A H 0.448892 0.088949 0.208447 0.039 Uiso 0.615(3) 1 calc R U P A 1
H13B H 0.476531 0.170201 0.148418 0.039 Uiso 0.615(3) 1 calc R U P A 1
H13C H 0.336609 0.100570 0.132820 0.039 Uiso 0.615(3) 1 calc R U P A 1
C14 C 0.3441(2) 0.36561(13) 0.30149(10) 0.0225(4) Uani 0.615(3) 1 d . . P A 1
H14A H 0.296305 0.413511 0.263769 0.034 Uiso 0.615(3) 1 calc R U P A 1
H14B H 0.411990 0.403731 0.338335 0.034 Uiso 0.615(3) 1 calc R U P A 1
H14C H 0.273895 0.332204 0.324852 0.034 Uiso 0.615(3) 1 calc R U P A 1
C11' C 0.4582(3) 0.2387(2) 0.24473(14) 0.0204(6) Uani 0.385(3) 1 d . . P A 2
C12' C 0.3022(3) 0.2686(2) 0.22717(14) 0.0196(6) Uani 0.385(3) 1 d . . P A 2
C13' C 0.2706(4) 0.3594(2) 0.27622(16) 0.0232(6) Uani 0.385(3) 1 d . . P A 2
H13D H 0.290011 0.337352 0.327501 0.035 Uiso 0.385(3) 1 calc R U P A 2
H13E H 0.170932 0.379491 0.261317 0.035 Uiso 0.385(3) 1 calc R U P A 2
H13F H 0.330966 0.418428 0.270665 0.035 Uiso 0.385(3) 1 calc R U P A 2
C14' C 0.4898(3) 0.1472(2) 0.19595(15) 0.0267(7) Uani 0.385(3) 1 d . . P A 2
H14D H 0.590697 0.129838 0.209011 0.040 Uiso 0.385(3) 1 calc R U P A 2
H14E H 0.465202 0.167542 0.144346 0.040 Uiso 0.385(3) 1 calc R U P A 2
H14F H 0.433487 0.087020 0.203899 0.040 Uiso 0.385(3) 1 calc R U P A 2
C20 C 0.87263(11) 0.30331(9) 0.38538(6) 0.0300(2) Uani 1 1 d . . . . .
C21 C 0.95887(13) 0.38374(12) 0.35373(8) 0.0443(3) Uani 1 1 d . . . . .
H21A H 0.967267 0.362829 0.304404 0.067 Uiso 1 1 calc R U . . .
H21B H 1.053456 0.389190 0.385051 0.067 Uiso 1 1 calc R U . . .
H21C H 0.911229 0.450820 0.351435 0.067 Uiso 1 1 calc R U . . .
C22 C 0.86722(13) 0.33530(11) 0.46390(6) 0.0368(3) Uani 1 1 d . . . . .
H22A H 0.815578 0.282974 0.485820 0.055 Uiso 1 1 calc R U . . .
H22B H 0.818825 0.401918 0.463098 0.055 Uiso 1 1 calc R U . . .
H22C H 0.963801 0.341432 0.492891 0.055 Uiso 1 1 calc R U . . .
C23 C 0.94764(14) 0.19817(11) 0.38722(8) 0.0434(3) Uani 1 1 d . . . . .
H23A H 0.948441 0.176098 0.337141 0.065 Uiso 1 1 calc R U . . .
H23B H 0.897049 0.146942 0.410717 0.065 Uiso 1 1 calc R U . . .
H23C H 1.045156 0.204537 0.414977 0.065 Uiso 1 1 calc R U . . .
C40 C 0.44236(11) 0.07650(8) 0.41274(5) 0.02344(19) Uani 1 1 d . . . . .
C41 C 0.47970(11) 0.02766(8) 0.46850(5) 0.0242(2) Uani 1 1 d . . . . .
C70 C -0.11618(12) 0.19204(10) 0.08397(6) 0.0329(2) Uani 1 1 d . . . . .
C71 C -0.19803(16) 0.10805(14) 0.11512(8) 0.0563(4) Uani 1 1 d . . . . .
H71A H -0.291518 0.099403 0.083201 0.084 Uiso 1 1 calc R U . . .
H71B H -0.209247 0.128102 0.164173 0.084 Uiso 1 1 calc R U . . .
H71C H -0.145780 0.042821 0.117948 0.084 Uiso 1 1 calc R U . . .
C72 C -0.19906(13) 0.29349(12) 0.08209(7) 0.0406(3) Uani 1 1 d . . . . .
H72A H -0.294766 0.284115 0.052691 0.061 Uiso 1 1 calc R U . . .
H72B H -0.150504 0.347898 0.060350 0.061 Uiso 1 1 calc R U . . .
H72C H -0.204820 0.313212 0.132024 0.061 Uiso 1 1 calc R U . . .
C73 C -0.10624(15) 0.16163(12) 0.00594(7) 0.0442(3) Uani 1 1 d . . . . .
H73A H -0.201665 0.151268 -0.023543 0.066 Uiso 1 1 calc R U . . .
H73B H -0.051968 0.097493 0.007206 0.066 Uiso 1 1 calc R U . . .
H73C H -0.058731 0.216686 -0.015761 0.066 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_
_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
C10A C1 C2 122.46(10) . . ?
C10A C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.17(9) . . ?
C3 C2 C20 118.20(9) . . ?
C1 C2 C20 122.60(9) . . ?
C3A C3 C2 122.81(9) . . ?
C3A C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C3A C4 124.05(9) . . ?
C3 C3A C11 119.53(10) . . ?
C4 C3A C11 115.07(10) . . ?
C3 C3A C11' 116.73(13) . . ?
C4 C3A C11' 116.38(12) . . ?
C5 C4 C3A 121.15(8) . . ?
C5 C4 C40 118.94(9) . . ?
C3A C4 C40 119.91(9) . . ?
C6A C5 C4 121.85(9) . . ?
C6A C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6A C6 123.11(9) . . ?
C5 C6A C12 117.12(10) . . ?
C6 C6A C12 118.05(10) . . ?
C5 C6A C12' 115.16(12) . . ?
C6 C6A C12' 119.47(12) . . ?
C6A C6 C7 122.46(10) . . ?
C6A C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C8 119.08(9) . . ?
C6 C7 C70 121.83(10) . . ?
C8 C7 C70 119.07(9) . . ?
C8 C8A C9 124.43(9) . . ?
C8 C8A C12 117.32(10) . . ?
C9 C8A C12 116.75(10) . . ?
C8 C8A C12' 119.76(12) . . ?
C9 C8A C12' 113.38(12) . . ?
C8A C8 C7 122.91(9) . . ?
C8A C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C10 C9 C8A 121.86(9) . . ?
C10 C9 H9 119.1 . . ?
C8A C9 H9 119.1 . . ?
C1 C10A C10 124.15(10) . . ?
C1 C10A C11' 117.12(12) . . ?
C10 C10A C11' 115.76(12) . . ?
C1 C10A C11 119.12(9) . . ?
C10 C10A C11 115.45(10) . . ?
C9 C10 C10A 122.02(9) . . ?
C9 C10 H10 119.0 . . ?
C10A C10 H10 119.0 . . ?
C12 C11 C3A 108.76(12) . . ?
C12 C11 C10A 108.87(12) . . ?
C3A C11 C10A 110.34(11) . . ?
C12 C11 C14 111.84(15) . . ?
C3A C11 C14 108.23(12) . . ?
C10A C11 C14 108.81(12) . . ?
C6A C12 C8A 112.80(12) . . ?
C6A C12 C11 107.97(13) . . ?
C8A C12 C11 107.93(13) . . ?
C6A C12 C13 108.49(13) . . ?
C8A C12 C13 108.01(12) . . ?
C11 C12 C13 111.69(15) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10A C11' C12' 105.89(19) . . ?
C10A C11' C3A 111.77(17) . . ?
C12' C11' C3A 106.7(2) . . ?
C10A C11' C14' 111.3(2) . . ?
C12' C11' C14' 111.8(2) . . ?
C3A C11' C14' 109.30(19) . . ?
C11' C12' C8A 108.8(2) . . ?
C11' C12' C13' 111.7(3) . . ?
C8A C12' C13' 110.19(19) . . ?
C11' C12' C6A 107.7(2) . . ?
C8A C12' C6A 108.12(17) . . ?
C13' C12' C6A 110.2(2) . . ?
C12' C13' H13D 109.5 . . ?
C12' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11' C14' H14D 109.5 . . ?
C11' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C11' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C21 C20 C2 112.15(9) . . ?
C21 C20 C22 108.35(10) . . ?
C2 C20 C22 109.88(9) . . ?
C21 C20 C23 108.70(11) . . ?
C2 C20 C23 108.68(10) . . ?
C22 C20 C23 109.04(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C41 C40 C4 179.72(12) . . ?
C40 C41 C41 179.35(15) . 3_656 ?
C71 C70 C7 112.22(9) . . ?
C71 C70 C73 108.56(12) . . ?
C7 C70 C73 109.64(10) . . ?
C71 C70 C72 108.05(12) . . ?
C7 C70 C72 108.86(10) . . ?
C73 C70 C72 109.46(10) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C10A 1.3918(14) . ?
C1 C2 1.4067(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.4054(14) . ?
C2 C20 1.5324(15) . ?
C3 C3A 1.3841(14) . ?
C3 H3 0.9500 . ?
C3A C4 1.4130(14) . ?
C3A C11 1.5364(17) . ?
C3A C11' 1.538(3) . ?
C4 C5 1.4107(13) . ?
C4 C40 1.4204(13) . ?
C5 C6A 1.3854(13) . ?
C5 H5 0.9500 . ?
C6A C6 1.3954(14) . ?
C6A C12 1.5085(19) . ?
C6A C12' 1.578(3) . ?
C6 C7 1.3961(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.4127(15) . ?
C7 C70 1.5304(15) . ?
C8A C8 1.3861(14) . ?
C8A C9 1.4037(14) . ?
C8A C12 1.5280(17) . ?
C8A C12' 1.546(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.3924(15) . ?
C9 H9 0.9500 . ?
C10A C10 1.4015(13) . ?
C10A C11' 1.521(3) . ?
C10A C11 1.5490(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.532(2) . ?
C11 C14 1.562(3) . ?
C12 C13 1.558(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11' C12' 1.523(4) . ?
C11' C14' 1.563(4) . ?
C12' C13' 1.560(4) . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C20 C21 1.5272(17) . ?
C20 C22 1.5359(16) . ?
C20 C23 1.5397(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C40 C41 1.2084(13) . ?
C41 C41 1.3646(19) 3_656 ?
C70 C71 1.5288(18) . ?
C70 C73 1.5323(17) . ?
C70 C72 1.5354(19) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 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
C10A C1 C2 C3 0.15(17) . . . . ?
C10A C1 C2 C20 178.10(11) . . . . ?
C1 C2 C3 C3A -0.46(16) . . . . ?
C20 C2 C3 C3A -178.51(10) . . . . ?
C2 C3 C3A C4 178.88(10) . . . . ?
C2 C3 C3A C11 -15.07(17) . . . . ?
C2 C3 C3A C11' 18.69(19) . . . . ?
C3 C3A C4 C5 -179.06(10) . . . . ?
C11 C3A C4 C5 14.33(15) . . . . ?
C11' C3A C4 C5 -18.80(18) . . . . ?
C3 C3A C4 C40 0.99(16) . . . . ?
C11 C3A C4 C40 -165.63(11) . . . . ?
C11' C3A C4 C40 161.24(15) . . . . ?
C3A C4 C5 C6A 2.82(16) . . . . ?
C40 C4 C5 C6A -177.23(10) . . . . ?
C4 C5 C6A C6 178.82(10) . . . . ?
C4 C5 C6A C12 14.03(16) . . . . ?
C4 C5 C6A C12' -18.39(19) . . . . ?
C5 C6A C6 C7 179.61(11) . . . . ?
C12 C6A C6 C7 -15.73(18) . . . . ?
C12' C6A C6 C7 17.5(2) . . . . ?
C6A C6 C7 C8 -1.06(17) . . . . ?
C6A C6 C7 C70 -179.13(11) . . . . ?
C9 C8A C8 C7 -179.65(10) . . . . ?
C12 C8A C8 C7 14.81(17) . . . . ?
C12' C8A C8 C7 -18.6(2) . . . . ?
C6 C7 C8 C8A 1.39(17) . . . . ?
C70 C7 C8 C8A 179.51(10) . . . . ?
C8 C8A C9 C10 179.88(10) . . . . ?
C12 C8A C9 C10 -14.51(16) . . . . ?
C12' C8A C9 C10 17.73(18) . . . . ?
C2 C1 C10A C10 -178.03(11) . . . . ?
C2 C1 C10A C11' -18.4(2) . . . . ?
C2 C1 C10A C11 15.48(18) . . . . ?
C8A C9 C10 C10A -1.76(16) . . . . ?
C1 C10A C10 C9 178.40(10) . . . . ?
C11' C10A C10 C9 18.49(19) . . . . ?
C11 C10A C10 C9 -14.66(16) . . . . ?
C3 C3A C11 C12 147.00(12) . . . . ?
C4 C3A C11 C12 -45.74(17) . . . . ?
C3 C3A C11 C10A 27.64(17) . . . . ?
C4 C3A C11 C10A -165.09(10) . . . . ?
C3 C3A C11 C14 -91.30(15) . . . . ?
C4 C3A C11 C14 75.96(14) . . . . ?
C1 C10A C11 C12 -147.11(12) . . . . ?
C10 C10A C11 C12 45.25(17) . . . . ?
C1 C10A C11 C3A -27.82(17) . . . . ?
C10 C10A C11 C3A 164.54(11) . . . . ?
C1 C10A C11 C14 90.77(15) . . . . ?
C10 C10A C11 C14 -76.86(14) . . . . ?
C5 C6A C12 C8A -164.52(11) . . . . ?
C6 C6A C12 C8A 29.90(18) . . . . ?
C5 C6A C12 C11 -45.35(17) . . . . ?
C6 C6A C12 C11 149.07(12) . . . . ?
C5 C6A C12 C13 75.85(15) . . . . ?
C6 C6A C12 C13 -89.73(14) . . . . ?
C8 C8A C12 C6A -29.37(18) . . . . ?
C9 C8A C12 C6A 163.97(11) . . . . ?
C8 C8A C12 C11 -148.56(12) . . . . ?
C9 C8A C12 C11 44.77(17) . . . . ?
C8 C8A C12 C13 90.53(14) . . . . ?
C9 C8A C12 C13 -76.13(15) . . . . ?
C3A C11 C12 C6A 59.42(17) . . . . ?
C10A C11 C12 C6A 179.68(11) . . . . ?
C14 C11 C12 C6A -60.05(16) . . . . ?
C3A C11 C12 C8A -178.36(11) . . . . ?
C10A C11 C12 C8A -58.10(17) . . . . ?
C14 C11 C12 C8A 62.17(16) . . . . ?
C3A C11 C12 C13 -59.78(16) . . . . ?
C10A C11 C12 C13 60.49(16) . . . . ?
C14 C11 C12 C13 -179.25(13) . . . . ?
C1 C10A C11' C12' 149.90(16) . . . . ?
C10 C10A C11' C12' -48.7(2) . . . . ?
C1 C10A C11' C3A 34.1(2) . . . . ?
C10 C10A C11' C3A -164.53(14) . . . . ?
C1 C10A C11' C14' -88.4(2) . . . . ?
C10 C10A C11' C14' 72.9(2) . . . . ?
C3 C3A C11' C10A -34.3(2) . . . . ?
C4 C3A C11' C10A 164.01(14) . . . . ?
C3 C3A C11' C12' -149.58(17) . . . . ?
C4 C3A C11' C12' 48.7(2) . . . . ?
C3 C3A C11' C14' 89.4(2) . . . . ?
C4 C3A C11' C14' -72.3(2) . . . . ?
C10A C11' C12' C8A 62.9(3) . . . . ?
C3A C11' C12' C8A -177.90(16) . . . . ?
C14' C11' C12' C8A -58.5(3) . . . . ?
C10A C11' C12' C13' -59.0(2) . . . . ?
C3A C11' C12' C13' 60.2(2) . . . . ?
C14' C11' C12' C13' 179.7(2) . . . . ?
C10A C11' C12' C6A 179.88(15) . . . . ?
C3A C11' C12' C6A -60.9(2) . . . . ?
C14' C11' C12' C6A 58.5(2) . . . . ?
C8 C8A C12' C11' 147.57(17) . . . . ?
C9 C8A C12' C11' -49.4(2) . . . . ?
C8 C8A C12' C13' -89.6(2) . . . . ?
C9 C8A C12' C13' 73.4(2) . . . . ?
C8 C8A C12' C6A 30.8(2) . . . . ?
C9 C8A C12' C6A -166.09(13) . . . . ?
C5 C6A C12' C11' 48.7(2) . . . . ?
C6 C6A C12' C11' -147.88(17) . . . . ?
C5 C6A C12' C8A 166.09(13) . . . . ?
C6 C6A C12' C8A -30.5(2) . . . . ?
C5 C6A C12' C13' -73.4(2) . . . . ?
C6 C6A C12' C13' 90.0(2) . . . . ?
C3 C2 C20 C21 -178.70(11) . . . . ?
C1 C2 C20 C21 3.33(16) . . . . ?
C3 C2 C20 C22 -58.13(14) . . . . ?
C1 C2 C20 C22 123.90(12) . . . . ?
C3 C2 C20 C23 61.10(13) . . . . ?
C1 C2 C20 C23 -116.87(12) . . . . ?
C6 C7 C70 C71 -5.01(17) . . . . ?
C8 C7 C70 C71 176.92(12) . . . . ?
C6 C7 C70 C73 -125.74(12) . . . . ?
C8 C7 C70 C73 56.19(14) . . . . ?
C6 C7 C70 C72 114.54(12) . . . . ?
C8 C7 C70 C72 -63.53(14) . . . . ?
