#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248463.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_7248463
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.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                113.4279(16)
_cell_angle_beta                 90.0435(19)
_cell_angle_gamma                112.8878(17)
_cell_formula_units_Z            4
_cell_length_a                   8.2823(5)
_cell_length_b                   10.6037(5)
_cell_length_c                   11.9909(7)
_cell_measurement_reflns_used    5783
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      25.3433
_cell_measurement_theta_min      2.7159
_cell_volume                     875.02(9)
_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      150.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0146
_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            10713
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.058
_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    1.049
_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         0.154
_refine_diff_density_min         -0.138
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2893
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0414
_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)+(0.0420P)²+0.2631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                2399
_reflns_number_total             2893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           c_Dec_k180K_150K_cd_aP
_cod_depositor_comments
'Adding full bibliography for 7248441--7248493.cif.'
_cod_database_code               7248463
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 0.74477(17) 0.20018(15) 0.56299(11) 0.0286(3) Uani d . P D 0.9711(19) A 1
H H1A 0.6344 0.1321 0.5798 0.034 Uiso calc U P R 0.9711(19) A 1
C C2A 0.77119(19) 0.36323(17) 0.64180(11) 0.0328(3) Uani d . P D 0.9711(19) A 1
H H2A1 0.7832 0.3837 0.7302 0.039 Uiso calc U P R 0.9711(19) A 1
H H2A2 0.8826 0.4344 0.6304 0.039 Uiso calc U P R 0.9711(19) A 1
C C3A 0.6147(2) 0.3903(2) 0.60645(13) 0.0435(4) Uani d . P D 0.9711(19) A 1
H H3A1 0.6381 0.4979 0.6559 0.052 Uiso calc U P R 0.9711(19) A 1
H H3A2 0.5052 0.3264 0.6255 0.052 Uiso calc U P R 0.9711(19) A 1
C C4A 0.5862(2) 0.35253(19) 0.46892(13) 0.0442(4) Uani d U P D 0.9711(19) A 1
H H4A1 0.4798 0.3652 0.4473 0.053 Uiso calc U P R 0.9711(19) A 1
H H4A2 0.6906 0.4239 0.4516 0.053 Uiso calc U P R 0.9711(19) A 1
C C5A 0.5604(2) 0.19011(16) 0.38925(13) 0.0364(4) Uani d U P D 0.9711(19) A 1
H H5A1 0.5507 0.1717 0.3013 0.044 Uiso calc U P R 0.9711(19) A 1
H H5A2 0.4472 0.1188 0.3987 0.044 Uiso calc U P R 0.9711(19) A 1
C C6A 0.71346(17) 0.15773(15) 0.42360(11) 0.0290(3) Uani d . P D 0.9711(19) A 1
H H6A 0.6753 0.0457 0.3788 0.035 Uiso calc U P R 0.9711(19) A 1
C C7A 0.8861(2) 0.23444(17) 0.38309(12) 0.0403(4) Uani d U P D 0.9711(19) A 1
H H7A1 0.8631 0.2001 0.2925 0.048 Uiso calc U P R 0.9711(19) A 1
H H7A2 0.9255 0.3458 0.4234 0.048 Uiso calc U P R 0.9711(19) A 1
C C8A 1.0339(2) 0.1968(2) 0.41719(16) 0.0539(5) Uani d U P D 0.9711(19) A 1
H H8A1 1.1448 0.2514 0.3932 0.065 Uiso calc U P R 0.9711(19) A 1
H H8A2 0.9993 0.0866 0.3708 0.065 Uiso calc U P R 0.9711(19) A 1
C C9A 1.0687(2) 0.2421(2) 0.55630(14) 0.0487(4) Uani d . P D 0.9711(19) A 1
H H9A1 1.159 0.2103 0.5751 0.058 Uiso calc U P R 0.9711(19) A 1
H H9A2 1.1165 0.3538 0.6024 0.058 Uiso calc U P R 0.9711(19) A 1
C C10A 0.8983(2) 0.16834(19) 0.59781(13) 0.0392(4) Uani d . P D 0.9711(19) A 1
H H10A 0.9228 0.2056 0.6887 0.047 Uiso calc U P R 0.9711(19) A 1
H H10B 0.8607 0.0573 0.5602 0.047 Uiso calc U P R 0.9711(19) A 1
C C1C 0.867(3) 0.352(3) 0.5814(18) 0.031(11) Uiso d . P D 0.0289(19) A 2
H H1C 0.9903 0.4317 0.6224 0.038 Uiso calc U P R 0.0289(19) A 2
C C2C 0.732(4) 0.413(3) 0.638(2) 0.022(10) Uiso d . P D 0.0289(19) A 2
H H2C1 0.7467 0.4378 0.7273 0.026 Uiso calc U P R 0.0289(19) A 2
H H2C2 0.756 0.5076 0.6299 0.026 Uiso calc U P R 0.0289(19) A 2
C C3C 0.540(4) 0.299(5) 0.576(3) 0.049(14) Uiso d . P D 0.0289(19) A 2
H H3C1 0.4577 0.3456 0.6115 0.058 Uiso calc U P R 0.0289(19) A 2
H H3C2 0.5102 0.2086 0.592 0.058 Uiso calc U P R 0.0289(19) A 2
C C4C 0.519(3) 0.253(5) 0.437(3) 0.027(8) Uiso d U P D 0.0289(19) A 2
H H4C1 0.396 0.1772 0.3961 0.032 Uiso calc U P R 0.0289(19) A 2
H H4C2 0.542 0.3432 0.4216 0.032 Uiso calc U P R 0.0289(19) A 2
C C5C 0.651(3) 0.187(3) 0.383(2) 0.019(7) Uiso d U P D 0.0289(19) A 2
H H5C1 0.6314 0.1518 0.2924 0.023 Uiso calc U P R 0.0289(19) A 2
H H5C2 0.6291 0.0978 0.3999 0.023 Uiso calc U P R 0.0289(19) A 2
C C6C 0.844(3) 0.306(3) 0.440(2) 0.029(10) Uiso d . P D 0.0289(19) A 2
H H6C 0.8648 0.3965 0.425 0.035 Uiso calc U P R 0.0289(19) A 2
C C7C 0.980(4) 0.243(4) 0.386(2) 0.020(7) Uiso d U P D 0.0289(19) A 2
H H7C1 0.9161 0.1384 0.3204 0.024 Uiso calc U P R 0.0289(19) A 2
H H7C2 1.0586 0.3063 0.3485 0.024 Uiso calc U P R 0.0289(19) A 2
C C8C 1.094(4) 0.241(5) 0.485(4) 0.044(9) Uiso d U P D 0.0289(19) A 2
H H8C1 1.1695 0.3472 0.5448 0.053 Uiso calc U P R 0.0289(19) A 2
H H8C2 1.1733 0.194 0.4456 0.053 Uiso calc U P R 0.0289(19) A 2
C C9C 0.982(6) 0.155(5) 0.554(4) 0.041(13) Uiso d . P D 0.0289(19) A 2
H H9C1 0.926 0.0448 0.4989 0.05 Uiso calc U P R 0.0289(19) A 2
H H9C2 1.06 0.1716 0.6261 0.05 Uiso calc U P R 0.0289(19) A 2
C C10C 0.839(5) 0.208(4) 0.598(3) 0.020(10) Uiso d . P D 0.0289(19) A 2
H H10E 0.8404 0.2306 0.6866 0.024 Uiso calc U P R 0.0289(19) A 2
H H10F 0.7206 0.1265 0.551 0.024 Uiso calc U P R 0.0289(19) A 2
C C1B 0.54471(17) 0.79989(15) 0.93691(11) 0.0280(3) Uani d . P D 0.970(2) B 1
H H1B 0.5022 0.8682 0.9203 0.034 Uiso calc U P R 0.970(2) B 1
C C2B 0.40753(18) 0.63663(16) 0.85821(11) 0.0326(3) Uani d . P D 0.970(2) B 1
H H2B1 0.3986 0.6162 0.7698 0.039 Uiso calc U P R 0.970(2) B 1
H H2B2 0.4481 0.5653 0.8693 0.039 Uiso calc U P R 0.970(2) B 1
C C3B 0.22442(19) 0.6094(2) 0.89374(13) 0.0438(4) Uani d . P D 0.970(2) B 1
H H3B1 0.1407 0.5018 0.8442 0.053 Uiso calc U P R 0.970(2) B 1
H H3B2 0.1783 0.6733 0.8748 0.053 Uiso calc U P R 0.970(2) B 1
C C4B 0.23403(19) 0.64698(19) 1.03102(13) 0.0437(4) Uani d . P D 0.970(2) B 1
H H4B1 0.2675 0.5755 1.0482 0.052 Uiso calc U P R 0.970(2) B 1
H H4B2 0.1152 0.6343 1.0528 0.052 Uiso calc U P R 0.970(2) B 1
C C5B 0.3708(2) 0.80991(16) 1.11085(13) 0.0361(4) Uani d U P D 0.970(2) B 1
H H5B1 0.3286 0.8813 1.1015 0.043 Uiso calc U P R 0.970(2) B 1
H H5B2 0.3797 0.8283 1.1988 0.043 Uiso calc U P R 0.970(2) B 1
C C6B 0.55583(17) 0.84209(15) 1.07626(11) 0.0289(3) Uani d . P D 0.970(2) B 1
H H6B 0.6293 0.9541 1.1211 0.035 Uiso calc U P R 0.970(2) B 1
C C7B 0.6525(2) 0.76570(18) 1.11677(12) 0.0406(4) Uani d . P D 0.970(2) B 1
H H7B1 0.6642 0.8002 1.2074 0.049 Uiso calc U P R 0.970(2) B 1
H H7B2 0.5811 0.6544 1.0766 0.049 Uiso calc U P R 0.970(2) B 1
C C8B 0.8376(2) 0.8035(2) 1.08231(15) 0.0534(5) Uani d U P D 0.970(2) B 1
H H8B1 0.8946 0.7493 1.1065 0.064 Uiso calc U P R 0.970(2) B 1
H H8B2 0.9126 0.9138 1.1284 0.064 Uiso calc U P R 0.970(2) B 1
C C9B 0.8267(2) 0.7578(2) 0.94357(15) 0.0481(4) Uani d U P D 0.970(2) B 1
H H9B1 0.9485 0.7892 0.9246 0.058 Uiso calc U P R 0.970(2) B 1
H H9B2 0.7627 0.6461 0.8976 0.058 Uiso calc U P R 0.970(2) B 1
C C10B 0.7297(2) 0.83198(18) 0.90219(13) 0.0388(4) Uani d . P D 0.970(2) B 1
H H10C 0.7171 0.7949 0.8113 0.047 Uiso calc U P R 0.970(2) B 1
H H10D 0.8029 0.9431 0.9401 0.047 Uiso calc U P R 0.970(2) B 1
C C1D 0.509(3) 0.638(3) 0.918(2) 0.044(12) Uiso d . P D 0.030(2) B 2
H H1D 0.551 0.5565 0.8792 0.053 Uiso calc U P R 0.030(2) B 2
C C2D 0.313(3) 0.578(4) 0.863(3) 0.043(13) Uiso d . P D 0.030(2) B 2
H H2D1 0.301 0.5487 0.7729 0.051 Uiso calc U P R 0.030(2) B 2
H H2D2 0.242 0.4867 0.875 0.051 Uiso calc U P R 0.030(2) B 2
C C3D 0.239(5) 0.696(5) 0.922(3) 0.063(19) Uiso d . P D 0.030(2) B 2
H H3D1 0.11 0.6508 0.888 0.075 Uiso calc U P R 0.030(2) B 2
H H3D2 0.3003 0.7836 0.9023 0.075 Uiso calc U P R 0.030(2) B 2
C C4D 0.268(4) 0.748(5) 1.062(3) 0.018(8) Uiso d . P D 0.030(2) B 2
H H4D1 0.2019 0.6613 1.0808 0.021 Uiso calc U P R 0.030(2) B 2
H H4D2 0.2223 0.826 1.101 0.021 Uiso calc U P R 0.030(2) B 2
C C5D 0.468(4) 0.815(3) 1.113(2) 0.022(5) Uiso d U P D 0.030(2) B 2
H H5D1 0.4869 0.8569 1.2046 0.026 Uiso calc U P R 0.030(2) B 2
H H5D2 0.5343 0.8991 1.0907 0.026 Uiso calc U P R 0.030(2) B 2
C C6D 0.538(3) 0.692(3) 1.061(2) 0.054(14) Uiso d . P D 0.030(2) B 2
H H6D 0.4675 0.6048 1.0806 0.065 Uiso calc U P R 0.030(2) B 2
C C7D 0.738(3) 0.754(4) 1.112(2) 0.017(9) Uiso d . P D 0.030(2) B 2
H H7D1 0.7829 0.8631 1.1702 0.021 Uiso calc U P R 0.030(2) B 2
H H7D2 0.7541 0.6992 1.1574 0.021 Uiso calc U P R 0.030(2) B 2
C C8D 0.844(4) 0.737(6) 1.007(4) 0.067(10) Uiso d U P D 0.030(2) B 2
H H8D1 0.9717 0.7784 1.042 0.08 Uiso calc U P R 0.030(2) B 2
H H8D2 0.8029 0.6281 0.9512 0.08 Uiso calc U P R 0.030(2) B 2
C C9D 0.822(4) 0.820(5) 0.933(3) 0.027(8) Uiso d U P D 0.030(2) B 2
H H9D1 0.8863 0.931 0.9839 0.033 Uiso calc U P R 0.030(2) B 2
H H9D2 0.875 0.7926 0.8581 0.033 Uiso calc U P R 0.030(2) B 2
C C10D 0.627(4) 0.778(4) 0.897(3) 0.016(8) Uiso d . P D 0.030(2) B 2
H H10G 0.6 0.7547 0.8087 0.019 Uiso calc U P R 0.030(2) B 2
H H10H 0.5992 0.8646 0.9468 0.019 Uiso calc U P R 0.030(2) 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 . . 112.54(11) ?
C2A C1A C6A . . 112.02(10) ?
C10A C1A C6A . . 110.71(10) ?
C2A C1A H1A . . 107.1 ?
C10A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C3A C2A C1A . . 111.22(12) ?
C3A C2A H2A1 . . 109.4 ?
C1A C2A H2A1 . . 109.4 ?
C3A C2A H2A2 . . 109.4 ?
C1A C2A H2A2 . . 109.4 ?
H2A1 C2A H2A2 . . 108.0 ?
C2A C3A C4A . . 110.95(11) ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C5A C4A C3A . . 111.17(12) ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 112.67(11) ?
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 ?
C5A C6A C7A . . 113.16(12) ?
C5A C6A C1A . . 110.55(11) ?
C7A C6A C1A . . 111.41(10) ?
C5A C6A H6A . . 107.1 ?
C7A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 111.34(13) ?
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 . . 111.12(12) ?
C7A C8A H8A1 . . 109.4 ?
C9A C8A H8A1 . . 109.4 ?
C7A C8A H8A2 . . 109.4 ?
C9A C8A H8A2 . . 109.4 ?
H8A1 C8A H8A2 . . 108.0 ?
C10A C9A C8A . . 110.76(12) ?
C10A C9A H9A1 . . 109.5 ?
C8A C9A H9A1 . . 109.5 ?
C10A C9A H9A2 . . 109.5 ?
C8A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 108.1 ?
C9A C10A C1A . . 113.42(13) ?
C9A C10A H10A . . 108.9 ?
C1A C10A H10A . . 108.9 ?
C9A C10A H10B . . 108.9 ?
C1A C10A H10B . . 108.9 ?
H10A C10A H10B . . 107.7 ?
C2C C1C C10C . . 110.6(13) ?
C2C C1C C6C . . 111.2(11) ?
C10C C1C C6C . . 106.8(12) ?
C2C C1C H1C . . 109.4 ?
C10C C1C H1C . . 109.4 ?
C6C C1C H1C . . 109.4 ?
C3C C2C C1C . . 112.3(13) ?
C3C C2C H2C1 . . 109.1 ?
C1C C2C H2C1 . . 109.1 ?
C3C C2C H2C2 . . 109.1 ?
C1C C2C H2C2 . . 109.1 ?
H2C1 C2C H2C2 . . 107.9 ?
C2C C3C C4C . . 109.2(14) ?
C2C C3C H3C1 . . 109.8 ?
C4C C3C H3C1 . . 109.8 ?
C2C C3C H3C2 . . 109.8 ?
C4C C3C H3C2 . . 109.8 ?
H3C1 C3C H3C2 . . 108.3 ?
C5C C4C C3C . . 110.1(14) ?
C5C C4C H4C1 . . 109.6 ?
C3C C4C H4C1 . . 109.6 ?
C5C C4C H4C2 . . 109.6 ?
C3C C4C H4C2 . . 109.6 ?
H4C1 C4C H4C2 . . 108.2 ?
C4C C5C C6C . . 110.8(14) ?
C4C C5C H5C1 . . 109.5 ?
C6C C5C H5C1 . . 109.5 ?
C4C C5C H5C2 . . 109.5 ?
C6C C5C H5C2 . . 109.5 ?
H5C1 C5C H5C2 . . 108.1 ?
C5C C6C C7C . . 112.2(14) ?
C5C C6C C1C . . 106.8(12) ?
C7C C6C C1C . . 109.6(11) ?
C5C C6C H6C . . 109.4 ?
C7C C6C H6C . . 109.4 ?
C1C C6C H6C . . 109.4 ?
C8C C7C C6C . . 111.7(13) ?
C8C C7C H7C1 . . 109.3 ?
C6C C7C H7C1 . . 109.3 ?
C8C C7C H7C2 . . 109.3 ?
C6C C7C H7C2 . . 109.3 ?
H7C1 C7C H7C2 . . 107.9 ?
C7C C8C C9C . . 112.7(15) ?
C7C C8C H8C1 . . 109.1 ?
C9C C8C H8C1 . . 109.1 ?
C7C C8C H8C2 . . 109.1 ?
C9C C8C H8C2 . . 109.1 ?
H8C1 C8C H8C2 . . 107.8 ?
C10C C9C C8C . . 110.3(12) ?
C10C C9C H9C1 . . 109.6 ?
C8C C9C H9C1 . . 109.6 ?
C10C C9C H9C2 . . 109.6 ?
C8C C9C H9C2 . . 109.6 ?
H9C1 C9C H9C2 . . 108.1 ?
C9C C10C C1C . . 111.6(12) ?
C9C C10C H10E . . 109.3 ?
C1C C10C H10E . . 109.3 ?
C9C C10C H10F . . 109.3 ?
C1C C10C H10F . . 109.3 ?
H10E C10C H10F . . 108.0 ?
C10B C1B C2B . . 112.90(11) ?
C10B C1B C6B . . 110.72(10) ?
C2B C1B C6B . . 111.81(10) ?
C10B C1B H1B . . 107.0 ?
C2B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.52(11) ?
C3B C2B H2B1 . . 109.3 ?
C1B C2B H2B1 . . 109.3 ?
C3B C2B H2B2 . . 109.3 ?
C1B C2B H2B2 . . 109.3 ?
H2B1 C2B H2B2 . . 108.0 ?
C2B C3B C4B . . 110.98(11) ?
C2B C3B H3B1 . . 109.4 ?
C4B C3B H3B1 . . 109.4 ?
C2B C3B H3B2 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
C3B C4B C5B . . 111.11(12) ?
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 . . 112.63(11) ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.8 ?
C5B C6B C7B . . 113.24(12) ?
C5B C6B C1B . . 110.68(10) ?
C7B C6B C1B . . 111.44(11) ?
C5B C6B H6B . . 107.0 ?
C7B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 111.27(13) ?
C8B C7B H7B1 . . 109.4 ?
C6B C7B H7B1 . . 109.4 ?
C8B C7B H7B2 . . 109.4 ?
C6B C7B H7B2 . . 109.4 ?
H7B1 C7B H7B2 . . 108.0 ?
C7B C8B C9B . . 111.20(12) ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 110.63(13) ?
C10B C9B H9B1 . . 109.5 ?
C8B C9B H9B1 . . 109.5 ?
C10B C9B H9B2 . . 109.5 ?
C8B C9B H9B2 . . 109.5 ?
H9B1 C9B H9B2 . . 108.1 ?
C9B C10B C1B . . 113.31(13) ?
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 ?
C2D C1D C10D . . 111.0(13) ?
C2D C1D C6D . . 111.5(11) ?
C10D C1D C6D . . 106.2(12) ?
C2D C1D H1D . . 109.4 ?
C10D C1D H1D . . 109.4 ?
C6D C1D H1D . . 109.4 ?
C3D C2D C1D . . 112.2(14) ?
C3D C2D H2D1 . . 109.2 ?
C1D C2D H2D1 . . 109.2 ?
C3D C2D H2D2 . . 109.2 ?
C1D C2D H2D2 . . 109.2 ?
H2D1 C2D H2D2 . . 107.9 ?
C2D C3D C4D . . 108.9(14) ?
C2D C3D H3D1 . . 109.9 ?
C4D C3D H3D1 . . 109.9 ?
C2D C3D H3D2 . . 109.9 ?
C4D C3D H3D2 . . 109.9 ?
H3D1 C3D H3D2 . . 108.3 ?
C3D C4D C5D . . 109.9(14) ?
C3D C4D H4D1 . . 109.7 ?
C5D C4D H4D1 . . 109.7 ?
C3D C4D H4D2 . . 109.7 ?
C5D C4D H4D2 . . 109.7 ?
H4D1 C4D H4D2 . . 108.2 ?
C4D C5D C6D . . 110.3(13) ?
C4D C5D H5D1 . . 109.6 ?
C6D C5D H5D1 . . 109.6 ?
C4D C5D H5D2 . . 109.6 ?
C6D C5D H5D2 . . 109.6 ?
H5D1 C5D H5D2 . . 108.1 ?
C7D C6D C5D . . 111.8(14) ?
C7D C6D C1D . . 109.1(11) ?
C5D C6D C1D . . 105.9(12) ?
C7D C6D H6D . . 110.0 ?
C5D C6D H6D . . 110.0 ?
C1D C6D H6D . . 110.0 ?
C8D C7D C6D . . 110.9(13) ?
C8D C7D H7D1 . . 109.5 ?
C6D C7D H7D1 . . 109.5 ?
C8D C7D H7D2 . . 109.5 ?
C6D C7D H7D2 . . 109.5 ?
H7D1 C7D H7D2 . . 108.0 ?
C9D C8D C7D . . 111.5(15) ?
C9D C8D H8D1 . . 109.3 ?
C7D C8D H8D1 . . 109.3 ?
C9D C8D H8D2 . . 109.3 ?
C7D C8D H8D2 . . 109.3 ?
H8D1 C8D H8D2 . . 108.0 ?
C10D C9D C8D . . 110.2(12) ?
C10D C9D H9D1 . . 109.6 ?
C8D C9D H9D1 . . 109.6 ?
C10D C9D H9D2 . . 109.6 ?
C8D C9D H9D2 . . 109.6 ?
H9D1 C9D H9D2 . . 108.1 ?
C9D C10D C1D . . 110.3(12) ?
C9D C10D H10G . . 109.6 ?
C1D C10D H10G . . 109.6 ?
C9D C10D H10H . . 109.6 ?
C1D C10D H10H . . 109.6 ?
H10G C10D H10H . . 108.1 ?
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 . 1.5285(19) ?
C1A C10A . 1.5327(19) ?
C1A C6A . 1.5408(17) ?
C1A H1A . 1.0 ?
C2A C3A . 1.526(2) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.5285(19) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.526(2) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.5313(19) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.5340(19) ?
C6A H6A . 1.0 ?
C7A C8A . 1.528(2) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.533(2) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.518(2) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C2C . 1.531(10) ?
C1C C10C . 1.542(10) ?
C1C C6C . 1.554(10) ?
C1C H1C . 1.0 ?
C2C C3C . 1.522(11) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.532(10) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.528(10) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.538(10) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.539(10) ?
C6C H6C . 1.0 ?
C7C C8C . 1.519(11) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.527(10) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.515(10) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C10B . 1.5315(19) ?
C1B C2B . 1.5322(19) ?
C1B C6B . 1.5407(17) ?
C1B H1B . 1.0 ?
C2B C3B . 1.524(2) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.5259(19) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.531(2) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.5313(19) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.533(2) ?
C6B H6B . 1.0 ?
C7B C8B . 1.528(2) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.528(2) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.520(2) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C2D . 1.533(10) ?
C1D C10D . 1.543(10) ?
C1D C6D . 1.557(10) ?
C1D H1D . 1.0 ?
C2D C3D . 1.523(10) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.530(10) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.534(10) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.543(10) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.542(10) ?
C6D H6D . 1.0 ?
C7D C8D . 1.525(11) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.525(10) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.515(10) ?
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 . . . . -178.96(12) ?
C6A C1A C2A C3A . . . . 55.53(15) ?
C1A C2A C3A C4A . . . . -56.33(17) ?
C2A C3A C4A C5A . . . . 55.78(19) ?
C3A C4A C5A C6A . . . . -54.88(18) ?
C4A C5A C6A C7A . . . . -72.60(16) ?
C4A C5A C6A C1A . . . . 53.17(16) ?
C2A C1A C6A C5A . . . . -53.33(14) ?
C10A C1A C6A C5A . . . . -179.84(11) ?
C2A C1A C6A C7A . . . . 73.41(14) ?
C10A C1A C6A C7A . . . . -53.10(15) ?
C5A C6A C7A C8A . . . . -179.01(11) ?
C1A C6A C7A C8A . . . . 55.69(15) ?
C6A C7A C8A C9A . . . . -56.66(17) ?
C7A C8A C9A C10A . . . . 55.4(2) ?
C8A C9A C10A C1A . . . . -54.38(19) ?
C2A C1A C10A C9A . . . . -72.97(15) ?
C6A C1A C10A C9A . . . . 53.26(16) ?
C10C C1C C2C C3C . . . . -62.(3) ?
C6C C1C C2C C3C . . . . 57.(2) ?
C1C C2C C3C C4C . . . . -55.(3) ?
C2C C3C C4C C5C . . . . 58.(3) ?
C3C C4C C5C C6C . . . . -62.(3) ?
C4C C5C C6C C7C . . . . -179.(2) ?
C4C C5C C6C C1C . . . . 61.(2) ?
C2C C1C C6C C5C . . . . -57.4(18) ?
C10C C1C C6C C5C . . . . 63.(2) ?
C2C C1C C6C C7C . . . . -179.2(18) ?
C10C C1C C6C C7C . . . . -58.(2) ?
C5C C6C C7C C8C . . . . -117.(3) ?
C1C C6C C7C C8C . . . . 1.(3) ?
C6C C7C C8C C9C . . . . 55.(3) ?
C7C C8C C9C C10C . . . . -50.(4) ?
C8C C9C C10C C1C . . . . -10.(4) ?
C2C C1C C10C C9C . . . . -174.(3) ?
C6C C1C C10C C9C . . . . 64.(3) ?
C10B C1B C2B C3B . . . . -179.06(12) ?
C6B C1B C2B C3B . . . . 55.29(15) ?
C1B C2B C3B C4B . . . . -56.29(17) ?
C2B C3B C4B C5B . . . . 55.71(19) ?
C3B C4B C5B C6B . . . . -54.92(18) ?
C4B C5B C6B C7B . . . . -72.71(16) ?
C4B C5B C6B C1B . . . . 53.25(16) ?
C10B C1B C6B C5B . . . . -179.98(11) ?
C2B C1B C6B C5B . . . . -53.14(14) ?
C10B C1B C6B C7B . . . . -53.01(15) ?
C2B C1B C6B C7B . . . . 73.83(14) ?
C5B C6B C7B C8B . . . . -178.98(11) ?
C1B C6B C7B C8B . . . . 55.47(15) ?
C6B C7B C8B C9B . . . . -56.77(18) ?
C7B C8B C9B C10B . . . . 55.7(2) ?
C8B C9B C10B C1B . . . . -54.69(19) ?
C2B C1B C10B C9B . . . . -72.88(15) ?
C6B C1B C10B C9B . . . . 53.35(16) ?
C10D C1D C2D C3D . . . . -61.(3) ?
C6D C1D C2D C3D . . . . 57.(2) ?
C1D C2D C3D C4D . . . . -55.(3) ?
C2D C3D C4D C5D . . . . 58.(3) ?
C3D C4D C5D C6D . . . . -64.(3) ?
C4D C5D C6D C7D . . . . -180.(2) ?
C4D C5D C6D C1D . . . . 62.(2) ?
C2D C1D C6D C7D . . . . -178.6(18) ?
C10D C1D C6D C7D . . . . -58.(2) ?
C2D C1D C6D C5D . . . . -58.0(19) ?
C10D C1D C6D C5D . . . . 63.(2) ?
C5D C6D C7D C8D . . . . -120.(3) ?
C1D C6D C7D C8D . . . . -3.(3) ?
C6D C7D C8D C9D . . . . 59.(3) ?
C7D C8D C9D C10D . . . . -50.(4) ?
C8D C9D C10D C1D . . . . -13.(4) ?
C2D C1D C10D C9D . . . . -171.(2) ?
C6D C1D C10D C9D . . . . 68.(3) ?
