#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248481.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_7248481
loop_
_publ_author_name
'Paska, Bartłomiej'
'Cichowicz, Grzegorz'
'Rzepiński, Patryk'
'Cyrański, Michał Ksawery'
'Dobrzycki, Łukasz'
'Boese, Roland'
_publ_section_title
;
 Structural chemistry of decalins and perfluorodecalins
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2474
_journal_page_last               2490
_journal_paper_doi               10.1039/D3CE01117H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C10 H18'
_chemical_formula_weight         138.24
_chemical_melting_point          229
_chemical_name_systematic        'cis-Decalin (HT form refined in triclinic SG)'
_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
_audit_update_record
;
2023-11-05 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                113.1411(9)
_cell_angle_beta                 90.0216(10)
_cell_angle_gamma                112.8556(9)
_cell_formula_units_Z            4
_cell_length_a                   8.2852(3)
_cell_length_b                   10.6314(3)
_cell_length_c                   11.9844(4)
_cell_measurement_reflns_used    5155
_cell_measurement_temperature    170.(2)
_cell_measurement_theta_max      25.2419
_cell_measurement_theta_min      2.7126
_cell_volume                     879.77(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '/p scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10842
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.71
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             312
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0442
_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)+(0.0512P)²+0.2002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                2360
_reflns_number_total             2916
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           c_Dec_k180K_170K_hu_aP
_cod_depositor_comments
'Adding full bibliography for 7248441--7248493.cif.'
_cod_database_code               7248481
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.74377(18) 0.20104(15) 0.56406(12) 0.0332(4) Uani d . P . 0.924(3) A 1
H H1A 0.6347 0.1331 0.582 0.04 Uiso calc U P R 0.924(3) A 1
C C2A 0.7690(2) 0.3628(2) 0.64174(13) 0.0394(4) Uani d . P . 0.924(3) A 1
H H2A1 0.8792 0.4338 0.6291 0.047 Uiso calc U P R 0.924(3) A 1
H H2A2 0.7825 0.3837 0.7302 0.047 Uiso calc U P R 0.924(3) A 1
C C3A 0.6105(3) 0.3883(3) 0.60687(15) 0.0507(5) Uani d . P . 0.924(3) A 1
H H3A1 0.5022 0.3244 0.6271 0.061 Uiso calc U P R 0.924(3) A 1
H H3A2 0.6329 0.4951 0.6557 0.061 Uiso calc U P R 0.924(3) A 1
C C4A 0.5797(3) 0.3499(2) 0.46985(14) 0.0509(5) Uani d . P . 0.924(3) A 1
H H4A1 0.6827 0.4213 0.4515 0.061 Uiso calc U P R 0.924(3) A 1
H H4A2 0.4723 0.3615 0.4488 0.061 Uiso calc U P R 0.924(3) A 1
C C5A 0.5556(3) 0.18901(18) 0.39095(14) 0.0425(4) Uani d . P . 0.924(3) A 1
H H5A1 0.5448 0.1706 0.3031 0.051 Uiso calc U P R 0.924(3) A 1
H H5A2 0.4435 0.1175 0.4012 0.051 Uiso calc U P R 0.924(3) A 1
C C6A 0.71041(19) 0.15822(15) 0.42477(12) 0.0342(4) Uani d . P . 0.924(3) A 1
H H6A 0.6732 0.0469 0.3807 0.041 Uiso calc U P R 0.924(3) A 1
C C7A 0.8805(3) 0.23437(19) 0.38252(14) 0.0474(5) Uani d . P . 0.924(3) A 1
H H7A1 0.8554 0.2016 0.2924 0.057 Uiso calc U P R 0.924(3) A 1
H H7A2 0.9209 0.3452 0.4236 0.057 Uiso calc U P R 0.924(3) A 1
C C8A 1.0268(4) 0.1946(4) 0.4131(3) 0.0715(10) Uani d . P . 0.924(3) A 1
H H8A1 1.1356 0.2453 0.3851 0.086 Uiso calc U P R 0.924(3) A 1
H H8A2 0.9888 0.0843 0.3689 0.086 Uiso calc U P R 0.924(3) A 1
C C9A 1.0687(3) 0.2443(3) 0.5535(2) 0.0588(7) Uani d . P . 0.924(3) A 1
H H9A1 1.1607 0.214 0.5719 0.071 Uiso calc U P R 0.924(3) A 1
H H9A2 1.1155 0.3555 0.5976 0.071 Uiso calc U P R 0.924(3) A 1
C C10A 0.8987(2) 0.1705(2) 0.59771(15) 0.0458(4) Uani d . P . 0.924(3) A 1
H H10A 0.862 0.0601 0.561 0.055 Uiso calc U P R 0.924(3) A 1
H H10B 0.9251 0.2083 0.6885 0.055 Uiso calc U P R 0.924(3) A 1
C C1C 0.878(2) 0.356(2) 0.5811(16) 0.039(5) Uiso d . P . 0.076(3) A 2
H H1C 0.9966 0.4441 0.6182 0.047 Uiso calc U P R 0.076(3) A 2
C C2C 0.726(4) 0.401(3) 0.635(2) 0.040(6) Uiso d . P . 0.076(3) A 2
H H2C1 0.7439 0.4257 0.724 0.047 Uiso calc U P R 0.076(3) A 2
H H2C2 0.744 0.4948 0.628 0.047 Uiso calc U P R 0.076(3) A 2
C C3C 0.547(3) 0.300(3) 0.586(2) 0.054(6) Uiso d . P . 0.076(3) A 2
H H3C1 0.4684 0.3492 0.625 0.065 Uiso calc U P R 0.076(3) A 2
H H3C2 0.5173 0.2096 0.6014 0.065 Uiso calc U P R 0.076(3) A 2
C C4C 0.519(3) 0.255(3) 0.4456(19) 0.036(4) Uiso d . P . 0.076(3) A 2
H H4C1 0.3955 0.1796 0.4067 0.043 Uiso calc U P R 0.076(3) A 2
H H4C2 0.5393 0.3452 0.4308 0.043 Uiso calc U P R 0.076(3) A 2
C C5C 0.649(3) 0.191(2) 0.3895(17) 0.028(4) Uiso d . P . 0.076(3) A 2
H H5C1 0.6327 0.1039 0.4081 0.034 Uiso calc U P R 0.076(3) A 2
H H5C2 0.6256 0.1537 0.2987 0.034 Uiso calc U P R 0.076(3) A 2
C C6C 0.835(2) 0.308(2) 0.4402(17) 0.040(5) Uiso d . P . 0.076(3) A 2
H H6C 0.8514 0.3974 0.4249 0.047 Uiso calc U P R 0.076(3) A 2
C C7C 0.970(4) 0.243(3) 0.380(2) 0.040(6) Uiso d . P . 0.076(3) A 2
H H7C1 0.9045 0.1507 0.3037 0.048 Uiso calc U P R 0.076(3) A 2
H H7C2 1.0587 0.3178 0.3559 0.048 Uiso calc U P R 0.076(3) A 2
C C8C 1.053(3) 0.212(3) 0.444(2) 0.017(5) Uiso d . P . 0.076(3) A 2
H H8C1 1.179 0.2852 0.4611 0.02 Uiso calc U P R 0.076(3) A 2
H H8C2 1.0493 0.1124 0.3884 0.02 Uiso calc U P R 0.076(3) A 2
C C9C 1.022(3) 0.202(3) 0.560(2) 0.024(5) Uiso d . P . 0.076(3) A 2
H H9C1 1.0039 0.0998 0.5503 0.029 Uiso calc U P R 0.076(3) A 2
H H9C2 1.1302 0.2756 0.6237 0.029 Uiso calc U P R 0.076(3) A 2
C C10C 0.876(3) 0.228(3) 0.604(2) 0.044(6) Uiso d . P . 0.076(3) A 2
H H10E 0.8861 0.2531 0.6929 0.053 Uiso calc U P R 0.076(3) A 2
H H10F 0.7642 0.1367 0.5594 0.053 Uiso calc U P R 0.076(3) A 2
C C1B 0.54313(18) 0.79921(15) 0.93612(12) 0.0334(4) Uani d . P . 0.926(3) B 1
H H1B 0.502 0.8674 0.9183 0.04 Uiso calc U P R 0.926(3) B 1
C C2B 0.4058(3) 0.6371(2) 0.85821(13) 0.0394(4) Uani d . P . 0.926(3) B 1
H H2B1 0.3982 0.6163 0.7698 0.047 Uiso calc U P R 0.926(3) B 1
H H2B2 0.4449 0.5659 0.8705 0.047 Uiso calc U P R 0.926(3) B 1
C C3B 0.2225(2) 0.6119(3) 0.89308(15) 0.0508(5) Uani d . P . 0.926(3) B 1
H H3B1 0.1781 0.6759 0.873 0.061 Uiso calc U P R 0.926(3) B 1
H H3B2 0.1382 0.5051 0.8441 0.061 Uiso calc U P R 0.926(3) B 1
C C4B 0.2296(2) 0.6498(2) 1.03010(14) 0.0510(5) Uani d . P . 0.926(3) B 1
H H4B1 0.2609 0.5782 1.0484 0.061 Uiso calc U P R 0.926(3) B 1
H H4B2 0.1108 0.6387 1.0511 0.061 Uiso calc U P R 0.926(3) B 1
C C5B 0.3671(3) 0.81110(18) 1.10910(14) 0.0425(4) Uani d . P . 0.926(3) B 1
H H5B1 0.3264 0.8828 1.099 0.051 Uiso calc U P R 0.926(3) B 1
H H5B2 0.3749 0.8295 1.197 0.051 Uiso calc U P R 0.926(3) B 1
C C6B 0.55193(19) 0.84176(15) 1.07529(12) 0.0342(4) Uani d . P . 0.926(3) B 1
H H6B 0.6256 0.9531 1.1194 0.041 Uiso calc U P R 0.926(3) B 1
C C7B 0.6464(3) 0.7658(2) 1.11775(14) 0.0480(5) Uani d . P . 0.926(3) B 1
H H7B1 0.6545 0.7989 1.208 0.058 Uiso calc U P R 0.926(3) B 1
H H7B2 0.5763 0.655 1.0769 0.058 Uiso calc U P R 0.926(3) B 1
C C8B 0.8321(5) 0.8056(4) 1.0866(3) 0.0742(12) Uani d . P . 0.926(3) B 1
H H8B1 0.8906 0.755 1.1146 0.089 Uiso calc U P R 0.926(3) B 1
H H8B2 0.9041 0.9159 1.1308 0.089 Uiso calc U P R 0.926(3) B 1
C C9B 0.8245(3) 0.7560(3) 0.94628(18) 0.0584(6) Uani d . P . 0.926(3) B 1
H H9B1 0.9468 0.7865 0.9281 0.07 Uiso calc U P R 0.926(3) B 1
H H9B2 0.7605 0.6448 0.9022 0.07 Uiso calc U P R 0.926(3) B 1
C C10B 0.7283(3) 0.8296(2) 0.90216(15) 0.0459(4) Uani d . P . 0.926(3) B 1
H H10C 0.7166 0.7915 0.8114 0.055 Uiso calc U P R 0.926(3) B 1
H H10D 0.8017 0.9399 0.9386 0.055 Uiso calc U P R 0.926(3) B 1
C C1D 0.520(2) 0.643(2) 0.9187(16) 0.035(5) Uiso d . P . 0.074(3) B 2
H H1D 0.5535 0.5565 0.8818 0.042 Uiso calc U P R 0.074(3) B 2
C C2D 0.324(4) 0.593(3) 0.864(2) 0.041(6) Uiso d . P . 0.074(3) B 2
H H2D1 0.3154 0.5634 0.7738 0.05 Uiso calc U P R 0.074(3) B 2
H H2D2 0.2493 0.5015 0.8748 0.05 Uiso calc U P R 0.074(3) B 2
C C3D 0.249(3) 0.702(3) 0.914(2) 0.051(6) Uiso d . P . 0.074(3) B 2
H H3D1 0.1226 0.6573 0.8744 0.061 Uiso calc U P R 0.074(3) B 2
H H3D2 0.3158 0.7927 0.9 0.061 Uiso calc U P R 0.074(3) B 2
C C4D 0.265(3) 0.742(3) 1.0549(18) 0.028(4) Uiso d . P . 0.074(3) B 2
H H4D1 0.2131 0.8151 1.0948 0.034 Uiso calc U P R 0.074(3) B 2
H H4D2 0.1979 0.6502 1.0672 0.034 Uiso calc U P R 0.074(3) B 2
C C5D 0.458(3) 0.810(2) 1.1129(17) 0.027(4) Uiso d . P . 0.074(3) B 2
H H5D1 0.5282 0.8964 1.0937 0.032 Uiso calc U P R 0.074(3) B 2
H H5D2 0.4706 0.8477 1.2037 0.032 Uiso calc U P R 0.074(3) B 2
C C6D 0.527(3) 0.690(2) 1.0621(17) 0.037(5) Uiso d . P . 0.074(3) B 2
H H6D 0.4556 0.6013 1.0786 0.044 Uiso calc U P R 0.074(3) B 2
C C7D 0.729(3) 0.758(3) 1.119(2) 0.037(6) Uiso d . P . 0.074(3) B 2
H H7D1 0.7531 0.8498 1.1954 0.044 Uiso calc U P R 0.074(3) B 2
H H7D2 0.7445 0.6846 1.1435 0.044 Uiso calc U P R 0.074(3) B 2
C C8D 0.843(4) 0.792(3) 1.063(3) 0.015(5) Uiso d . P . 0.074(3) B 2
H H8D1 0.8977 0.7204 1.0481 0.018 Uiso calc U P R 0.074(3) B 2
H H8D2 0.9338 0.8921 1.1208 0.018 Uiso calc U P R 0.074(3) B 2
C C9D 0.818(3) 0.802(3) 0.939(2) 0.024(5) Uiso d . P . 0.074(3) B 2
H H9D1 0.8994 0.9042 0.9486 0.029 Uiso calc U P R 0.074(3) B 2
H H9D2 0.8535 0.7289 0.8753 0.029 Uiso calc U P R 0.074(3) B 2
C C10D 0.645(3) 0.773(2) 0.8963(18) 0.033(5) Uiso d . P . 0.074(3) B 2
H H10G 0.6287 0.7482 0.8072 0.039 Uiso calc U P R 0.074(3) B 2
H H10H 0.6223 0.8634 0.941 0.039 Uiso calc U P R 0.074(3) B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 112.66(14) ?
C2A C1A C6A . . 111.92(12) ?
C10A C1A C6A . . 110.56(12) ?
C2A C1A H1A . . 107.1 ?
C10A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C1A C2A C3A . . 111.12(14) ?
C1A C2A H2A1 . . 109.4 ?
C3A C2A H2A1 . . 109.4 ?
C1A C2A H2A2 . . 109.4 ?
C3A C2A H2A2 . . 109.4 ?
H2A1 C2A H2A2 . . 108.0 ?
C4A C3A C2A . . 111.03(13) ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C3A C4A C5A . . 111.32(14) ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 112.64(13) ?
C4A C5A H5A1 . . 109.1 ?
C6A C5A H5A1 . . 109.1 ?
C4A C5A H5A2 . . 109.1 ?
C6A C5A H5A2 . . 109.1 ?
H5A1 C5A H5A2 . . 107.8 ?
C7A C6A C5A . . 113.12(15) ?
C7A C6A C1A . . 111.54(12) ?
C5A C6A C1A . . 110.64(12) ?
C7A C6A H6A . . 107.1 ?
C5A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 110.99(18) ?
C8A C7A H7A1 . . 109.4 ?
C6A C7A H7A1 . . 109.4 ?
C8A C7A H7A2 . . 109.4 ?
C6A C7A H7A2 . . 109.4 ?
H7A1 C7A H7A2 . . 108.0 ?
C7A C8A C9A . . 110.6(2) ?
C7A C8A H8A1 . . 109.5 ?
C9A C8A H8A1 . . 109.5 ?
C7A C8A H8A2 . . 109.5 ?
C9A C8A H8A2 . . 109.5 ?
H8A1 C8A H8A2 . . 108.1 ?
C10A C9A C8A . . 109.54(19) ?
C10A C9A H9A1 . . 109.8 ?
C8A C9A H9A1 . . 109.8 ?
C10A C9A H9A2 . . 109.8 ?
C8A C9A H9A2 . . 109.8 ?
H9A1 C9A H9A2 . . 108.2 ?
C1A C10A C9A . . 113.45(17) ?
C1A C10A H10A . . 108.9 ?
C9A C10A H10A . . 108.9 ?
C1A C10A H10B . . 108.9 ?
C9A C10A H10B . . 108.9 ?
H10A C10A H10B . . 107.7 ?
C10C C1C C6C . . 110.3(16) ?
C10C C1C C2C . . 110.9(17) ?
C6C C1C C2C . . 104.8(15) ?
C10C C1C H1C . . 110.3 ?
C6C C1C H1C . . 110.3 ?
C2C C1C H1C . . 110.3 ?
C3C C2C C1C . . 121.(2) ?
C3C C2C H2C1 . . 107.2 ?
C1C C2C H2C1 . . 107.2 ?
C3C C2C H2C2 . . 107.2 ?
C1C C2C H2C2 . . 107.2 ?
H2C1 C2C H2C2 . . 106.8 ?
C2C C3C C4C . . 107.4(19) ?
C2C C3C H3C1 . . 110.2 ?
C4C C3C H3C1 . . 110.2 ?
C2C C3C H3C2 . . 110.2 ?
C4C C3C H3C2 . . 110.2 ?
H3C1 C3C H3C2 . . 108.5 ?
C5C C4C C3C . . 109.2(16) ?
C5C C4C H4C1 . . 109.8 ?
C3C C4C H4C1 . . 109.8 ?
C5C C4C H4C2 . . 109.8 ?
C3C C4C H4C2 . . 109.8 ?
H4C1 C4C H4C2 . . 108.3 ?
C6C C5C C4C . . 110.2(16) ?
C6C C5C H5C1 . . 109.6 ?
C4C C5C H5C1 . . 109.6 ?
C6C C5C H5C2 . . 109.6 ?
C4C C5C H5C2 . . 109.6 ?
H5C1 C5C H5C2 . . 108.1 ?
C5C C6C C1C . . 109.7(15) ?
C5C C6C C7C . . 110.6(17) ?
C1C C6C C7C . . 106.6(15) ?
C5C C6C H6C . . 109.9 ?
C1C C6C H6C . . 109.9 ?
C7C C6C H6C . . 109.9 ?
C8C C7C C6C . . 117.(2) ?
C8C C7C H7C1 . . 108.0 ?
C6C C7C H7C1 . . 108.0 ?
C8C C7C H7C2 . . 108.0 ?
C6C C7C H7C2 . . 108.0 ?
H7C1 C7C H7C2 . . 107.3 ?
C7C C8C C9C . . 129.(3) ?
C7C C8C H8C1 . . 105.1 ?
C9C C8C H8C1 . . 105.1 ?
C7C C8C H8C2 . . 105.1 ?
C9C C8C H8C2 . . 105.1 ?
H8C1 C8C H8C2 . . 105.9 ?
C10C C9C C8C . . 115.(2) ?
C10C C9C H9C1 . . 108.5 ?
C8C C9C H9C1 . . 108.5 ?
C10C C9C H9C2 . . 108.5 ?
C8C C9C H9C2 . . 108.5 ?
H9C1 C9C H9C2 . . 107.5 ?
C9C C10C C1C . . 107.1(19) ?
C9C C10C H10E . . 110.3 ?
C1C C10C H10E . . 110.3 ?
C9C C10C H10F . . 110.3 ?
C1C C10C H10F . . 110.3 ?
H10E C10C H10F . . 108.6 ?
C10B C1B C2B . . 112.82(13) ?
C10B C1B C6B . . 110.86(11) ?
C2B C1B C6B . . 111.76(12) ?
C10B C1B H1B . . 107.0 ?
C2B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.33(13) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C4B C3B C2B . . 111.19(13) ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.09(14) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 112.85(13) ?
C6B C5B H5B1 . . 109.0 ?
C4B C5B H5B1 . . 109.0 ?
C6B C5B H5B2 . . 109.0 ?
C4B C5B H5B2 . . 109.0 ?
H5B1 C5B H5B2 . . 107.8 ?
C5B C6B C7B . . 113.12(14) ?
C5B C6B C1B . . 110.86(12) ?
C7B C6B C1B . . 111.53(12) ?
C5B C6B H6B . . 107.0 ?
C7B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 110.8(2) ?
C8B C7B H7B1 . . 109.5 ?
C6B C7B H7B1 . . 109.5 ?
C8B C7B H7B2 . . 109.5 ?
C6B C7B H7B2 . . 109.5 ?
H7B1 C7B H7B2 . . 108.1 ?
C7B C8B C9B . . 110.9(2) ?
C7B C8B H8B1 . . 109.5 ?
C9B C8B H8B1 . . 109.5 ?
C7B C8B H8B2 . . 109.5 ?
C9B C8B H8B2 . . 109.5 ?
H8B1 C8B H8B2 . . 108.1 ?
C10B C9B C8B . . 109.5(2) ?
C10B C9B H9B1 . . 109.8 ?
C8B C9B H9B1 . . 109.8 ?
C10B C9B H9B2 . . 109.8 ?
C8B C9B H9B2 . . 109.8 ?
H9B1 C9B H9B2 . . 108.2 ?
C9B C10B C1B . . 113.40(16) ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10D . . 108.9 ?
C1B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.7 ?
C10D C1D C2D . . 111.7(17) ?
C10D C1D C6D . . 110.3(15) ?
C2D C1D C6D . . 106.0(15) ?
C10D C1D H1D . . 109.6 ?
C2D C1D H1D . . 109.6 ?
C6D C1D H1D . . 109.6 ?
C3D C2D C1D . . 117.(2) ?
C3D C2D H2D1 . . 108.0 ?
C1D C2D H2D1 . . 108.0 ?
C3D C2D H2D2 . . 108.0 ?
C1D C2D H2D2 . . 108.0 ?
H2D1 C2D H2D2 . . 107.3 ?
C2D C3D C4D . . 105.5(19) ?
C2D C3D H3D1 . . 110.6 ?
C4D C3D H3D1 . . 110.6 ?
C2D C3D H3D2 . . 110.6 ?
C4D C3D H3D2 . . 110.6 ?
H3D1 C3D H3D2 . . 108.8 ?
C5D C4D C3D . . 109.7(15) ?
C5D C4D H4D1 . . 109.7 ?
C3D C4D H4D1 . . 109.7 ?
C5D C4D H4D2 . . 109.7 ?
C3D C4D H4D2 . . 109.7 ?
H4D1 C4D H4D2 . . 108.2 ?
C6D C5D C4D . . 108.5(16) ?
C6D C5D H5D1 . . 110.0 ?
C4D C5D H5D1 . . 110.0 ?
C6D C5D H5D2 . . 110.0 ?
C4D C5D H5D2 . . 110.0 ?
H5D1 C5D H5D2 . . 108.4 ?
C5D C6D C7D . . 109.8(17) ?
C5D C6D C1D . . 108.5(15) ?
C7D C6D C1D . . 105.4(15) ?
C5D C6D H6D . . 111.0 ?
C7D C6D H6D . . 111.0 ?
C1D C6D H6D . . 111.0 ?
C8D C7D C6D . . 122.(2) ?
C8D C7D H7D1 . . 106.8 ?
C6D C7D H7D1 . . 106.8 ?
C8D C7D H7D2 . . 106.8 ?
C6D C7D H7D2 . . 106.8 ?
H7D1 C7D H7D2 . . 106.6 ?
C7D C8D C9D . . 126.(3) ?
C7D C8D H8D1 . . 105.9 ?
C9D C8D H8D1 . . 105.9 ?
C7D C8D H8D2 . . 105.9 ?
C9D C8D H8D2 . . 105.9 ?
H8D1 C8D H8D2 . . 106.2 ?
C10D C9D C8D . . 114.(2) ?
C10D C9D H9D1 . . 108.7 ?
C8D C9D H9D1 . . 108.7 ?
C10D C9D H9D2 . . 108.7 ?
C8D C9D H9D2 . . 108.7 ?
H9D1 C9D H9D2 . . 107.6 ?
C9D C10D C1D . . 107.8(16) ?
C9D C10D H10G . . 110.1 ?
C1D C10D H10G . . 110.1 ?
C9D C10D H10H . . 110.1 ?
C1D C10D H10H . . 110.1 ?
H10G C10D H10H . . 108.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.526(2) ?
C1A C10A . 1.531(2) ?
C1A C6A . 1.5409(18) ?
C1A H1A . 1.0 ?
C2A C3A . 1.529(2) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.523(2) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.524(2) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.532(2) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.528(2) ?
C6A H6A . 1.0 ?
C7A C8A . 1.517(4) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.546(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.533(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C10C . 1.48(3) ?
C1C C6C . 1.56(2) ?
C1C C2C . 1.57(3) ?
C1C H1C . 1.0 ?
C2C C3C . 1.40(3) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.55(3) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.52(3) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.49(3) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.56(3) ?
C6C H6C . 1.0 ?
C7C C8C . 1.25(3) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.45(3) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.40(3) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C10B . 1.531(2) ?
C1B C2B . 1.532(2) ?
C1B C6B . 1.5404(18) ?
C1B H1B . 1.0 ?
C2B C3B . 1.525(2) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.524(2) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.529(2) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.527(2) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.529(2) ?
C6B H6B . 1.0 ?
C7B C8B . 1.518(4) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.546(4) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.528(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C10D . 1.50(3) ?
C1D C2D . 1.55(3) ?
C1D C6D . 1.58(2) ?
C1D H1D . 1.0 ?
C2D C3D . 1.45(3) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.56(3) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.51(3) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.51(3) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.57(3) ?
C6D H6D . 1.0 ?
C7D C8D . 1.17(4) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.56(4) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.39(3) ?
C9D H9D1 . 0.99 ?
C9D H9D2 . 0.99 ?
C10D H10G . 0.99 ?
C10D H10H . 0.99 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -179.11(14) ?
C6A C1A C2A C3A . . . . 55.57(17) ?
C1A C2A C3A C4A . . . . -56.4(2) ?
C2A C3A C4A C5A . . . . 55.7(2) ?
C3A C4A C5A C6A . . . . -54.7(2) ?
C4A C5A C6A C7A . . . . -72.95(19) ?
C4A C5A C6A C1A . . . . 53.02(19) ?
C2A C1A C6A C7A . . . . 73.43(17) ?
C10A C1A C6A C7A . . . . -53.05(18) ?
C2A C1A C6A C5A . . . . -53.42(16) ?
C10A C1A C6A C5A . . . . -179.90(14) ?
C5A C6A C7A C8A . . . . -177.43(15) ?
C1A C6A C7A C8A . . . . 57.08(19) ?
C6A C7A C8A C9A . . . . -59.0(3) ?
C7A C8A C9A C10A . . . . 57.1(3) ?
C2A C1A C10A C9A . . . . -73.08(19) ?
C6A C1A C10A C9A . . . . 53.0(2) ?
C8A C9A C10A C1A . . . . -54.9(3) ?
C10C C1C C2C C3C . . . . -65.(3) ?
C6C C1C C2C C3C . . . . 54.(3) ?
C1C C2C C3C C4C . . . . -55.(3) ?
C2C C3C C4C C5C . . . . 56.(3) ?
C3C C4C C5C C6C . . . . -64.(2) ?
C4C C5C C6C C1C . . . . 64.(2) ?
C4C C5C C6C C7C . . . . -178.4(17) ?
C10C C1C C6C C5C . . . . 66.(2) ?
C2C C1C C6C C5C . . . . -53.(2) ?
C10C C1C C6C C7C . . . . -54.(2) ?
C2C C1C C6C C7C . . . . -173.3(17) ?
C5C C6C C7C C8C . . . . -104.(2) ?
C1C C6C C7C C8C . . . . 15.(3) ?
C6C C7C C8C C9C . . . . 12.(4) ?
C7C C8C C9C C10C . . . . 2.(4) ?
C8C C9C C10C C1C . . . . -41.(3) ?
C6C C1C C10C C9C . . . . 68.(2) ?
C2C C1C C10C C9C . . . . -176.3(19) ?
C10B C1B C2B C3B . . . . -179.03(14) ?
C6B C1B C2B C3B . . . . 55.24(16) ?
C1B C2B C3B C4B . . . . -56.3(2) ?
C2B C3B C4B C5B . . . . 55.5(2) ?
C3B C4B C5B C6B . . . . -54.5(2) ?
C4B C5B C6B C7B . . . . -73.16(19) ?
C4B C5B C6B C1B . . . . 52.97(19) ?
C10B C1B C6B C5B . . . . -179.86(13) ?
C2B C1B C6B C5B . . . . -53.06(16) ?
C10B C1B C6B C7B . . . . -52.85(17) ?
C2B C1B C6B C7B . . . . 73.94(17) ?
C5B C6B C7B C8B . . . . -177.56(17) ?
C1B C6B C7B C8B . . . . 56.7(2) ?
C6B C7B C8B C9B . . . . -58.9(3) ?
C7B C8B C9B C10B . . . . 57.1(4) ?
C8B C9B C10B C1B . . . . -54.6(3) ?
C2B C1B C10B C9B . . . . -73.36(19) ?
C6B C1B C10B C9B . . . . 52.84(19) ?
C10D C1D C2D C3D . . . . -63.(3) ?
C6D C1D C2D C3D . . . . 57.(3) ?
C1D C2D C3D C4D . . . . -58.(3) ?
C2D C3D C4D C5D . . . . 61.(3) ?
C3D C4D C5D C6D . . . . -67.(2) ?
C4D C5D C6D C7D . . . . 178.9(16) ?
C4D C5D C6D C1D . . . . 64.(2) ?
C10D C1D C6D C5D . . . . 65.(2) ?
C2D C1D C6D C5D . . . . -56.(2) ?
C10D C1D C6D C7D . . . . -52.6(19) ?
C2D C1D C6D C7D . . . . -173.7(17) ?
C5D C6D C7D C8D . . . . -102.(3) ?
C1D C6D C7D C8D . . . . 14.(3) ?
C6D C7D C8D C9D . . . . 11.(4) ?
C7D C8D C9D C10D . . . . 3.(4) ?
C8D C9D C10D C1D . . . . -41.(3) ?
C2D C1D C10D C9D . . . . -174.8(18) ?
C6D C1D C10D C9D . . . . 68.(2) ?
