#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248486.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_7248486
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                112.2899(11)
_cell_angle_beta                 90.0213(12)
_cell_angle_gamma                112.6630(12)
_cell_formula_units_Z            4
_cell_length_a                   8.2873(4)
_cell_length_b                   10.7178(3)
_cell_length_c                   11.9719(5)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    220.(2)
_cell_measurement_theta_max      25.2141
_cell_measurement_theta_min      2.7037
_cell_volume                     894.47(6)
_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      220.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0156
_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            10934
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.027
_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         0.150
_refine_diff_density_min         -0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0555
_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)+(0.0587P)²+0.2340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                2158
_reflns_number_total             2959
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           c_Dec_k180K_220K_hu_aP
_cod_depositor_comments
'Adding full bibliography for 7248441--7248493.cif.'
_cod_database_code               7248486
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 0.7417(3) 0.2051(2) 0.56835(18) 0.0523(6) Uani d . P . 0.811(3) A 1
H H1A 0.6374 0.14 0.5905 0.063 Uiso calc U P R 0.811(3) A 1
C C2A 0.7645(4) 0.3638(4) 0.6413(2) 0.0620(7) Uani d . P . 0.811(3) A 1
H H2A1 0.7817 0.3867 0.729 0.074 Uiso calc U P R 0.811(3) A 1
H H2A2 0.8708 0.432 0.625 0.074 Uiso calc U P R 0.811(3) A 1
C C3A 0.6052(5) 0.3873(4) 0.6085(2) 0.0730(8) Uani d . P . 0.811(3) A 1
H H3A1 0.6277 0.4918 0.6536 0.088 Uiso calc U P R 0.811(3) A 1
H H3A2 0.5013 0.3274 0.6333 0.088 Uiso calc U P R 0.811(3) A 1
C C4A 0.5662(4) 0.3446(4) 0.4715(2) 0.0711(8) Uani d . P . 0.811(3) A 1
H H4A1 0.4574 0.3537 0.4524 0.085 Uiso calc U P R 0.811(3) A 1
H H4A2 0.6638 0.4128 0.4486 0.085 Uiso calc U P R 0.811(3) A 1
C C5A 0.5442(5) 0.1863(3) 0.3975(2) 0.0650(7) Uani d . P . 0.811(3) A 1
H H5A1 0.436 0.1177 0.4117 0.078 Uiso calc U P R 0.811(3) A 1
H H5A2 0.5294 0.1655 0.3101 0.078 Uiso calc U P R 0.811(3) A 1
C C6A 0.7007(3) 0.1580(2) 0.42971(19) 0.0536(6) Uani d . P . 0.811(3) A 1
H H6A 0.6647 0.0496 0.3898 0.064 Uiso calc U P R 0.811(3) A 1
C C7A 0.8656(5) 0.2301(3) 0.3810(2) 0.0707(8) Uani d . P . 0.811(3) A 1
H H7A1 0.8378 0.1951 0.2919 0.085 Uiso calc U P R 0.811(3) A 1
H H7A2 0.9067 0.3381 0.4182 0.085 Uiso calc U P R 0.811(3) A 1
C C8A 1.0089(8) 0.1876(9) 0.4133(6) 0.128(3) Uani d . P . 0.811(3) A 1
H H8A1 0.9644 0.0792 0.3776 0.154 Uiso calc U P R 0.811(3) A 1
H H8A2 1.1126 0.2264 0.3772 0.154 Uiso calc U P R 0.811(3) A 1
C C9A 1.0648(5) 0.2465(6) 0.5497(3) 0.0854(11) Uani d . P . 0.811(3) A 1
H H9A1 1.1101 0.3549 0.5872 0.103 Uiso calc U P R 0.811(3) A 1
H H9A2 1.1585 0.2188 0.5674 0.103 Uiso calc U P R 0.811(3) A 1
C C10A 0.9001(4) 0.1775(4) 0.6002(3) 0.0694(8) Uani d . P . 0.811(3) A 1
H H10A 0.8649 0.0703 0.5681 0.083 Uiso calc U P R 0.811(3) A 1
H H10B 0.9307 0.2178 0.6896 0.083 Uiso calc U P R 0.811(3) A 1
C C1C 0.8753(11) 0.3571(10) 0.5790(8) 0.049(2) Uiso d . P . 0.189(3) A 2
H H1C 0.9944 0.4408 0.6085 0.058 Uiso calc U P R 0.189(3) A 2
C C2C 0.743(2) 0.4152(16) 0.6387(13) 0.064(4) Uiso d . P . 0.189(3) A 2
H H2C1 0.7621 0.5058 0.6278 0.076 Uiso calc U P R 0.189(3) A 2
H H2C2 0.766 0.4423 0.7269 0.076 Uiso calc U P R 0.189(3) A 2
C C3C 0.5468(17) 0.3056(17) 0.5886(13) 0.076(4) Uiso d . P . 0.189(3) A 2
H H3C1 0.5206 0.2197 0.6083 0.092 Uiso calc U P R 0.189(3) A 2
H H3C2 0.4694 0.3537 0.6263 0.092 Uiso calc U P R 0.189(3) A 2
C C4C 0.5137(16) 0.2557(19) 0.4505(12) 0.062(3) Uiso d . P . 0.189(3) A 2
H H4C1 0.3927 0.1785 0.4167 0.074 Uiso calc U P R 0.189(3) A 2
H H4C2 0.5235 0.3398 0.4322 0.074 Uiso calc U P R 0.189(3) A 2
C C5C 0.6442(17) 0.1959(13) 0.3893(11) 0.058(3) Uiso d . P . 0.189(3) A 2
H H5C1 0.626 0.1058 0.4006 0.069 Uiso calc U P R 0.189(3) A 2
H H5C2 0.6206 0.1687 0.3011 0.069 Uiso calc U P R 0.189(3) A 2
C C6C 0.8319(12) 0.3048(11) 0.4390(9) 0.052(2) Uiso d . P . 0.189(3) A 2
H H6C 0.8502 0.3924 0.4221 0.062 Uiso calc U P R 0.189(3) A 2
C C7C 0.964(2) 0.2419(15) 0.3789(12) 0.062(3) Uiso d . P . 0.189(3) A 2
H H7C1 0.9017 0.1704 0.2958 0.075 Uiso calc U P R 0.189(3) A 2
H H7C2 1.0593 0.3247 0.3694 0.075 Uiso calc U P R 0.189(3) A 2
C C8C 1.036(3) 0.185(2) 0.412(2) 0.063(5) Uiso d . P . 0.189(3) A 2
H H8C1 1.1615 0.2295 0.4063 0.076 Uiso calc U P R 0.189(3) A 2
H H8C2 0.9875 0.0803 0.3547 0.076 Uiso calc U P R 0.189(3) A 2
C C9C 1.021(2) 0.1945(17) 0.5544(15) 0.062(4) Uiso d . P . 0.189(3) A 2
H H9C1 1.0013 0.0975 0.5528 0.074 Uiso calc U P R 0.189(3) A 2
H H9C2 1.1359 0.2664 0.607 0.074 Uiso calc U P R 0.189(3) A 2
C C10C 0.8820(19) 0.2362(15) 0.6110(12) 0.059(4) Uiso d . P . 0.189(3) A 2
H H10E 0.9084 0.2714 0.7002 0.071 Uiso calc U P R 0.189(3) A 2
H H10F 0.7671 0.15 0.5806 0.071 Uiso calc U P R 0.189(3) A 2
C C1B 0.5364(3) 0.7947(2) 0.93163(18) 0.0516(6) Uani d . P . 0.806(3) B 1
H H1B 0.4972 0.8601 0.9098 0.062 Uiso calc U P R 0.806(3) B 1
C C2B 0.4004(4) 0.6364(4) 0.8586(2) 0.0618(7) Uani d . P . 0.806(3) B 1
H H2B1 0.3943 0.6139 0.7709 0.074 Uiso calc U P R 0.806(3) B 1
H H2B2 0.4388 0.5678 0.8742 0.074 Uiso calc U P R 0.806(3) B 1
C C3B 0.2175(4) 0.6123(4) 0.8915(2) 0.0726(8) Uani d . P . 0.806(3) B 1
H H3B1 0.1363 0.5076 0.8468 0.087 Uiso calc U P R 0.806(3) B 1
H H3B2 0.1725 0.6716 0.8665 0.087 Uiso calc U P R 0.806(3) B 1
C C4B 0.2216(3) 0.6556(4) 1.0287(2) 0.0701(8) Uani d . P . 0.806(3) B 1
H H4B1 0.1039 0.6468 1.0479 0.084 Uiso calc U P R 0.806(3) B 1
H H4B2 0.2509 0.5874 1.0518 0.084 Uiso calc U P R 0.806(3) B 1
C C5B 0.3575(5) 0.8135(3) 1.1023(2) 0.0643(7) Uani d . P . 0.806(3) B 1
H H5B1 0.3634 0.8346 1.1897 0.077 Uiso calc U P R 0.806(3) B 1
H H5B2 0.318 0.8821 1.0878 0.077 Uiso calc U P R 0.806(3) B 1
C C6B 0.5432(3) 0.8416(2) 1.07024(19) 0.0527(6) Uani d . P . 0.806(3) B 1
H H6B 0.6153 0.9501 1.11 0.063 Uiso calc U P R 0.806(3) B 1
C C7B 0.6359(5) 0.7703(3) 1.1191(2) 0.0706(8) Uani d . P . 0.806(3) B 1
H H7B1 0.5671 0.6625 1.0839 0.085 Uiso calc U P R 0.806(3) B 1
H H7B2 0.6456 0.8076 1.2084 0.085 Uiso calc U P R 0.806(3) B 1
C C8B 0.8198(7) 0.8077(8) 1.0844(5) 0.114(2) Uani d . P . 0.806(3) B 1
H H8B1 0.8876 0.9156 1.1221 0.137 Uiso calc U P R 0.806(3) B 1
H H8B2 0.8812 0.7645 1.1182 0.137 Uiso calc U P R 0.806(3) B 1
C C9B 0.8181(6) 0.7534(6) 0.9501(3) 0.0848(12) Uani d . P . 0.806(3) B 1
H H9B1 0.756 0.645 0.911 0.102 Uiso calc U P R 0.806(3) B 1
H H9B2 0.9398 0.7821 0.9333 0.102 Uiso calc U P R 0.806(3) B 1
C C10B 0.7231(5) 0.8224(4) 0.8996(3) 0.0700(8) Uani d . P . 0.806(3) B 1
H H10C 0.7137 0.7822 0.8103 0.084 Uiso calc U P R 0.806(3) B 1
H H10D 0.795 0.9296 0.9319 0.084 Uiso calc U P R 0.806(3) B 1
C C1D 0.5168(11) 0.6423(10) 0.9203(8) 0.051(2) Uiso d . P . 0.194(3) B 2
H H1D 0.5527 0.5588 0.89 0.061 Uiso calc U P R 0.194(3) B 2
C C2D 0.329(2) 0.5859(16) 0.8613(13) 0.068(4) Uiso d . P . 0.194(3) B 2
H H2D1 0.258 0.4947 0.8713 0.082 Uiso calc U P R 0.194(3) B 2
H H2D2 0.3256 0.5599 0.7733 0.082 Uiso calc U P R 0.194(3) B 2
C C3D 0.2426(17) 0.6935(16) 0.9113(12) 0.070(4) Uiso d . P . 0.194(3) B 2
H H3D1 0.3012 0.7795 0.8917 0.084 Uiso calc U P R 0.194(3) B 2
H H3D2 0.1172 0.6448 0.8734 0.084 Uiso calc U P R 0.194(3) B 2
C C4D 0.2582(19) 0.7435(18) 1.0482(13) 0.064(3) Uiso d . P . 0.194(3) B 2
H H4D1 0.1853 0.6593 1.0668 0.077 Uiso calc U P R 0.194(3) B 2
H H4D2 0.2128 0.8199 1.0814 0.077 Uiso calc U P R 0.194(3) B 2
C C5D 0.4487(17) 0.8053(12) 1.1095(10) 0.055(3) Uiso d . P . 0.194(3) B 2
H H5D1 0.5196 0.8943 1.0965 0.066 Uiso calc U P R 0.194(3) B 2
H H5D2 0.4532 0.8342 1.1979 0.066 Uiso calc U P R 0.194(3) B 2
C C6D 0.5276(13) 0.6946(11) 1.0602(9) 0.052(2) Uiso d . P . 0.194(3) B 2
H H6D 0.4582 0.6074 1.0775 0.062 Uiso calc U P R 0.194(3) B 2
C C7D 0.722(2) 0.7589(16) 1.1216(13) 0.069(4) Uiso d . P . 0.194(3) B 2
H H7D1 0.723 0.8159 1.208 0.083 Uiso calc U P R 0.194(3) B 2
H H7D2 0.7391 0.6723 1.119 0.083 Uiso calc U P R 0.194(3) B 2
C C8D 0.866(3) 0.837(2) 1.100(2) 0.075(5) Uiso d . P . 0.194(3) B 2
H H8D1 0.9596 0.807 1.1133 0.09 Uiso calc U P R 0.194(3) B 2
H H8D2 0.903 0.9419 1.1536 0.09 Uiso calc U P R 0.194(3) B 2
C C9D 0.826(3) 0.8072(18) 0.9459(16) 0.066(4) Uiso d . P . 0.194(3) B 2
H H9D1 0.9051 0.898 0.9382 0.08 Uiso calc U P R 0.194(3) B 2
H H9D2 0.8624 0.7288 0.897 0.08 Uiso calc U P R 0.194(3) B 2
C C10D 0.6460(17) 0.7667(14) 0.8893(12) 0.060(4) Uiso d . P . 0.194(3) B 2
H H10G 0.6378 0.733 0.8002 0.073 Uiso calc U P R 0.194(3) B 2
H H10H 0.6169 0.8528 0.9208 0.073 Uiso calc U P R 0.194(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 . . 113.0(2) ?
C2A C1A C6A . . 111.93(18) ?
C10A C1A C6A . . 110.62(19) ?
C2A C1A H1A . . 107.0 ?
C10A C1A H1A . . 107.0 ?
C6A C1A H1A . . 107.0 ?
C3A C2A C1A . . 111.8(2) ?
C3A C2A H2A1 . . 109.3 ?
C1A C2A H2A1 . . 109.3 ?
C3A C2A H2A2 . . 109.3 ?
C1A C2A H2A2 . . 109.3 ?
H2A1 C2A H2A2 . . 107.9 ?
C2A C3A C4A . . 111.4(2) ?
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 . . 111.2(2) ?
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 ?
C6A C5A C4A . . 113.1(2) ?
C6A C5A H5A1 . . 109.0 ?
C4A C5A H5A1 . . 109.0 ?
C6A C5A H5A2 . . 109.0 ?
C4A C5A H5A2 . . 109.0 ?
H5A1 C5A H5A2 . . 107.8 ?
C5A C6A C7A . . 113.0(2) ?
C5A C6A C1A . . 110.87(19) ?
C7A C6A C1A . . 111.43(18) ?
C5A C6A H6A . . 107.1 ?
C7A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 108.0(3) ?
C8A C7A H7A1 . . 110.1 ?
C6A C7A H7A1 . . 110.1 ?
C8A C7A H7A2 . . 110.1 ?
C6A C7A H7A2 . . 110.1 ?
H7A1 C7A H7A2 . . 108.4 ?
C9A C8A C7A . . 112.4(4) ?
C9A C8A H8A1 . . 109.1 ?
C7A C8A H8A1 . . 109.1 ?
C9A C8A H8A2 . . 109.1 ?
C7A C8A H8A2 . . 109.1 ?
H8A1 C8A H8A2 . . 107.8 ?
C8A C9A C10A . . 106.8(3) ?
C8A C9A H9A1 . . 110.4 ?
C10A C9A H9A1 . . 110.4 ?
C8A C9A H9A2 . . 110.4 ?
C10A C9A H9A2 . . 110.4 ?
H9A1 C9A H9A2 . . 108.6 ?
C1A C10A C9A . . 114.0(3) ?
C1A C10A H10A . . 108.8 ?
C9A C10A H10A . . 108.8 ?
C1A C10A H10B . . 108.8 ?
C9A C10A H10B . . 108.8 ?
H10A C10A H10B . . 107.7 ?
C10C C1C C2C . . 113.1(9) ?
C10C C1C C6C . . 111.4(8) ?
C2C C1C C6C . . 108.9(8) ?
C10C C1C H1C . . 107.8 ?
C2C C1C H1C . . 107.8 ?
C6C C1C H1C . . 107.8 ?
C1C C2C C3C . . 114.7(12) ?
C1C C2C H2C1 . . 108.6 ?
C3C C2C H2C1 . . 108.6 ?
C1C C2C H2C2 . . 108.6 ?
C3C C2C H2C2 . . 108.6 ?
H2C1 C2C H2C2 . . 107.6 ?
C4C C3C C2C . . 108.6(11) ?
C4C C3C H3C1 . . 110.0 ?
C2C C3C H3C1 . . 110.0 ?
C4C C3C H3C2 . . 110.0 ?
C2C C3C H3C2 . . 110.0 ?
H3C1 C3C H3C2 . . 108.3 ?
C5C C4C C3C . . 112.0(11) ?
C5C C4C H4C1 . . 109.2 ?
C3C C4C H4C1 . . 109.2 ?
C5C C4C H4C2 . . 109.2 ?
C3C C4C H4C2 . . 109.2 ?
H4C1 C4C H4C2 . . 107.9 ?
C6C C5C C4C . . 112.6(10) ?
C6C C5C H5C1 . . 109.1 ?
C4C C5C H5C1 . . 109.1 ?
C6C C5C H5C2 . . 109.1 ?
C4C C5C H5C2 . . 109.1 ?
H5C1 C5C H5C2 . . 107.8 ?
C5C C6C C7C . . 112.3(10) ?
C5C C6C C1C . . 111.6(8) ?
C7C C6C C1C . . 108.4(8) ?
C5C C6C H6C . . 108.1 ?
C7C C6C H6C . . 108.1 ?
C1C C6C H6C . . 108.1 ?
C8C C7C C6C . . 129.1(15) ?
C8C C7C H7C1 . . 105.0 ?
C6C C7C H7C1 . . 105.0 ?
C8C C7C H7C2 . . 105.0 ?
C6C C7C H7C2 . . 105.0 ?
H7C1 C7C H7C2 . . 105.9 ?
C7C C8C C9C . . 116.6(19) ?
C7C C8C H8C1 . . 108.1 ?
C9C C8C H8C1 . . 108.1 ?
C7C C8C H8C2 . . 108.1 ?
C9C C8C H8C2 . . 108.1 ?
H8C1 C8C H8C2 . . 107.3 ?
C10C C9C C8C . . 116.2(15) ?
C10C C9C H9C1 . . 108.2 ?
C8C C9C H9C1 . . 108.2 ?
C10C C9C H9C2 . . 108.2 ?
C8C C9C H9C2 . . 108.2 ?
H9C1 C9C H9C2 . . 107.4 ?
C9C C10C C1C . . 108.5(11) ?
C9C C10C H10E . . 110.0 ?
C1C C10C H10E . . 110.0 ?
C9C C10C H10F . . 110.0 ?
C1C C10C H10F . . 110.0 ?
H10E C10C H10F . . 108.4 ?
C2B C1B C6B . . 112.08(18) ?
C2B C1B C10B . . 113.2(2) ?
C6B C1B C10B . . 110.34(19) ?
C2B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C10B C1B H1B . . 107.0 ?
C3B C2B C1B . . 112.1(2) ?
C3B C2B H2B1 . . 109.2 ?
C1B C2B H2B1 . . 109.2 ?
C3B C2B H2B2 . . 109.2 ?
C1B C2B H2B2 . . 109.2 ?
H2B1 C2B H2B2 . . 107.9 ?
C2B C3B C4B . . 111.4(2) ?
C2B C3B H3B1 . . 109.3 ?
C4B C3B H3B1 . . 109.3 ?
C2B C3B H3B2 . . 109.3 ?
C4B C3B H3B2 . . 109.3 ?
H3B1 C3B H3B2 . . 108.0 ?
C5B C4B C3B . . 111.2(2) ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C4B C5B C6B . . 113.2(2) ?
C4B C5B H5B1 . . 108.9 ?
C6B C5B H5B1 . . 108.9 ?
C4B C5B H5B2 . . 108.9 ?
C6B C5B H5B2 . . 108.9 ?
H5B1 C5B H5B2 . . 107.7 ?
C7B C6B C5B . . 113.1(2) ?
C7B C6B C1B . . 111.84(18) ?
C5B C6B C1B . . 110.48(19) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C6B C7B C8B . . 108.7(3) ?
C6B C7B H7B1 . . 109.9 ?
C8B C7B H7B1 . . 109.9 ?
C6B C7B H7B2 . . 109.9 ?
C8B C7B H7B2 . . 109.9 ?
H7B1 C7B H7B2 . . 108.3 ?
C9B C8B C7B . . 113.8(3) ?
C9B C8B H8B1 . . 108.8 ?
C7B C8B H8B1 . . 108.8 ?
C9B C8B H8B2 . . 108.8 ?
C7B C8B H8B2 . . 108.8 ?
H8B1 C8B H8B2 . . 107.7 ?
C8B C9B C10B . . 107.9(3) ?
C8B C9B H9B1 . . 110.1 ?
C10B C9B H9B1 . . 110.1 ?
C8B C9B H9B2 . . 110.1 ?
C10B C9B H9B2 . . 110.1 ?
H9B1 C9B H9B2 . . 108.4 ?
C9B C10B C1B . . 113.8(3) ?
C9B C10B H10C . . 108.8 ?
C1B C10B H10C . . 108.8 ?
C9B C10B H10D . . 108.8 ?
C1B C10B H10D . . 108.8 ?
H10C C10B H10D . . 107.7 ?
C2D C1D C10D . . 112.9(9) ?
C2D C1D C6D . . 109.5(9) ?
C10D C1D C6D . . 110.5(8) ?
C2D C1D H1D . . 107.9 ?
C10D C1D H1D . . 107.9 ?
C6D C1D H1D . . 107.9 ?
C1D C2D C3D . . 115.1(11) ?
C1D C2D H2D1 . . 108.5 ?
C3D C2D H2D1 . . 108.5 ?
C1D C2D H2D2 . . 108.5 ?
C3D C2D H2D2 . . 108.5 ?
H2D1 C2D H2D2 . . 107.5 ?
C4D C3D C2D . . 109.3(11) ?
C4D C3D H3D1 . . 109.8 ?
C2D C3D H3D1 . . 109.8 ?
C4D C3D H3D2 . . 109.8 ?
C2D C3D H3D2 . . 109.8 ?
H3D1 C3D H3D2 . . 108.3 ?
C3D C4D C5D . . 111.6(10) ?
C3D C4D H4D1 . . 109.3 ?
C5D C4D H4D1 . . 109.3 ?
C3D C4D H4D2 . . 109.3 ?
C5D C4D H4D2 . . 109.3 ?
H4D1 C4D H4D2 . . 108.0 ?
C6D C5D C4D . . 111.9(9) ?
C6D C5D H5D1 . . 109.2 ?
C4D C5D H5D1 . . 109.2 ?
C6D C5D H5D2 . . 109.2 ?
C4D C5D H5D2 . . 109.2 ?
H5D1 C5D H5D2 . . 107.9 ?
C5D C6D C7D . . 111.6(10) ?
C5D C6D C1D . . 110.7(8) ?
C7D C6D C1D . . 109.6(8) ?
C5D C6D H6D . . 108.3 ?
C7D C6D H6D . . 108.3 ?
C1D C6D H6D . . 108.3 ?
C8D C7D C6D . . 132.3(14) ?
C8D C7D H7D1 . . 104.2 ?
C6D C7D H7D1 . . 104.2 ?
C8D C7D H7D2 . . 104.2 ?
C6D C7D H7D2 . . 104.2 ?
H7D1 C7D H7D2 . . 105.5 ?
C7D C8D C9D . . 106.5(15) ?
C7D C8D H8D1 . . 110.4 ?
C9D C8D H8D1 . . 110.4 ?
C7D C8D H8D2 . . 110.4 ?
C9D C8D H8D2 . . 110.4 ?
H8D1 C8D H8D2 . . 108.6 ?
C10D C9D C8D . . 119.2(14) ?
C10D C9D H9D1 . . 107.5 ?
C8D C9D H9D1 . . 107.5 ?
C10D C9D H9D2 . . 107.5 ?
C8D C9D H9D2 . . 107.5 ?
H9D1 C9D H9D2 . . 107.0 ?
C9D C10D C1D . . 108.1(10) ?
C9D C10D H10G . . 110.1 ?
C1D C10D H10G . . 110.1 ?
C9D C10D H10H . . 110.1 ?
C1D C10D H10H . . 110.1 ?
H10G C10D H10H . . 108.4 ?
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 . 1.522(4) ?
C1A C10A . 1.529(4) ?
C1A C6A . 1.535(3) ?
C1A H1A . 0.99 ?
C2A C3A . 1.514(4) ?
C2A H2A1 . 0.98 ?
C2A H2A2 . 0.98 ?
C3A C4A . 1.523(3) ?
C3A H3A1 . 0.98 ?
C3A H3A2 . 0.98 ?
C4A C5A . 1.522(4) ?
C4A H4A1 . 0.98 ?
C4A H4A2 . 0.98 ?
C5A C6A . 1.521(4) ?
C5A H5A1 . 0.98 ?
C5A H5A2 . 0.98 ?
C6A C7A . 1.527(4) ?
C6A H6A . 0.99 ?
C7A C8A . 1.523(7) ?
C7A H7A1 . 0.98 ?
C7A H7A2 . 0.98 ?
C8A C9A . 1.507(8) ?
C8A H8A1 . 0.98 ?
C8A H8A2 . 0.98 ?
C9A C10A . 1.529(5) ?
C9A H9A1 . 0.98 ?
C9A H9A2 . 0.98 ?
C10A H10A . 0.98 ?
C10A H10B . 0.98 ?
C1C C10C . 1.504(15) ?
C1C C2C . 1.516(16) ?
C1C C6C . 1.543(13) ?
C1C H1C . 0.99 ?
C2C C3C . 1.540(19) ?
C2C H2C1 . 0.98 ?
C2C H2C2 . 0.98 ?
C3C C4C . 1.521(19) ?
C3C H3C1 . 0.98 ?
C3C H3C2 . 0.98 ?
C4C C5C . 1.515(16) ?
C4C H4C1 . 0.98 ?
C4C H4C2 . 0.98 ?
C5C C6C . 1.487(15) ?
C5C H5C1 . 0.98 ?
C5C H5C2 . 0.98 ?
C6C C7C . 1.541(16) ?
C6C H6C . 0.99 ?
C7C C8C . 1.15(3) ?
C7C H7C1 . 0.98 ?
C7C H7C2 . 0.98 ?
C8C C9C . 1.68(3) ?
C8C H8C1 . 0.98 ?
C8C H8C2 . 0.98 ?
C9C C10C . 1.47(2) ?
C9C H9C1 . 0.98 ?
C9C H9C2 . 0.98 ?
C10C H10E . 0.98 ?
C10C H10F . 0.98 ?
C1B C2B . 1.521(4) ?
C1B C6B . 1.534(3) ?
C1B C10B . 1.537(4) ?
C1B H1B . 0.99 ?
C2B C3B . 1.515(4) ?
C2B H2B1 . 0.98 ?
C2B H2B2 . 0.98 ?
C3B C4B . 1.524(3) ?
C3B H3B1 . 0.98 ?
C3B H3B2 . 0.98 ?
C4B C5B . 1.519(4) ?
C4B H4B1 . 0.98 ?
C4B H4B2 . 0.98 ?
C5B C6B . 1.529(4) ?
C5B H5B1 . 0.98 ?
C5B H5B2 . 0.98 ?
C6B C7B . 1.519(4) ?
C6B H6B . 0.99 ?
C7B C8B . 1.521(6) ?
C7B H7B1 . 0.98 ?
C7B H7B2 . 0.98 ?
C8B C9B . 1.486(7) ?
C8B H8B1 . 0.98 ?
C8B H8B2 . 0.98 ?
C9B C10B . 1.522(5) ?
C9B H9B1 . 0.98 ?
C9B H9B2 . 0.98 ?
C10B H10C . 0.98 ?
C10B H10D . 0.98 ?
C1D C2D . 1.495(16) ?
C1D C10D . 1.529(15) ?
C1D C6D . 1.541(13) ?
C1D H1D . 0.99 ?
C2D C3D . 1.522(19) ?
C2D H2D1 . 0.98 ?
C2D H2D2 . 0.98 ?
C3D C4D . 1.506(18) ?
C3D H3D1 . 0.98 ?
C3D H3D2 . 0.98 ?
C4D C5D . 1.514(16) ?
C4D H4D1 . 0.98 ?
C4D H4D2 . 0.98 ?
C5D C6D . 1.500(15) ?
C5D H5D1 . 0.98 ?
C5D H5D2 . 0.98 ?
C6D C7D . 1.541(16) ?
C6D H6D . 0.99 ?
C7D C8D . 1.26(3) ?
C7D H7D1 . 0.98 ?
C7D H7D2 . 0.98 ?
C8D C9D . 1.75(3) ?
C8D H8D1 . 0.98 ?
C8D H8D2 . 0.98 ?
C9D C10D . 1.47(2) ?
C9D H9D1 . 0.98 ?
C9D H9D2 . 0.98 ?
C10D H10G . 0.98 ?
C10D H10H . 0.98 ?
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 . . . . -179.5(2) ?
C6A C1A C2A C3A . . . . 54.8(3) ?
C1A C2A C3A C4A . . . . -55.7(4) ?
C2A C3A C4A C5A . . . . 54.7(4) ?
C3A C4A C5A C6A . . . . -53.9(4) ?
C4A C5A C6A C7A . . . . -73.3(3) ?
C4A C5A C6A C1A . . . . 52.6(3) ?
C2A C1A C6A C5A . . . . -52.6(3) ?
C10A C1A C6A C5A . . . . -179.6(2) ?
C2A C1A C6A C7A . . . . 74.2(3) ?
C10A C1A C6A C7A . . . . -52.8(3) ?
C5A C6A C7A C8A . . . . -177.2(3) ?
C1A C6A C7A C8A . . . . 57.2(4) ?
C6A C7A C8A C9A . . . . -63.2(6) ?
C7A C8A C9A C10A . . . . 61.1(7) ?
C2A C1A C10A C9A . . . . -73.6(3) ?
C6A C1A C10A C9A . . . . 52.8(4) ?
C8A C9A C10A C1A . . . . -55.6(6) ?
C10C C1C C2C C3C . . . . -69.6(14) ?
C6C C1C C2C C3C . . . . 54.7(14) ?
C1C C2C C3C C4C . . . . -54.7(17) ?
C2C C3C C4C C5C . . . . 53.3(16) ?
C3C C4C C5C C6C . . . . -56.7(15) ?
C4C C5C C6C C7C . . . . 178.4(10) ?
C4C C5C C6C C1C . . . . 56.4(13) ?
C10C C1C C6C C5C . . . . 71.2(12) ?
C2C C1C C6C C5C . . . . -54.1(12) ?
C10C C1C C6C C7C . . . . -53.0(11) ?
C2C C1C C6C C7C . . . . -178.4(10) ?
C5C C6C C7C C8C . . . . -94.(2) ?
C1C C6C C7C C8C . . . . 29.(2) ?
C6C C7C C8C C9C . . . . -11.(3) ?
C7C C8C C9C C10C . . . . 16.(3) ?
C8C C9C C10C C1C . . . . -40.4(17) ?
C2C C1C C10C C9C . . . . -176.7(11) ?
C6C C1C C10C C9C . . . . 60.3(13) ?
C6B C1B C2B C3B . . . . 54.7(3) ?
C10B C1B C2B C3B . . . . -179.8(2) ?
C1B C2B C3B C4B . . . . -55.1(4) ?
C2B C3B C4B C5B . . . . 54.3(4) ?
C3B C4B C5B C6B . . . . -54.1(4) ?
C4B C5B C6B C7B . . . . -73.3(3) ?
C4B C5B C6B C1B . . . . 52.9(3) ?
C2B C1B C6B C7B . . . . 74.3(3) ?
C10B C1B C6B C7B . . . . -52.8(3) ?
C2B C1B C6B C5B . . . . -52.6(2) ?
C10B C1B C6B C5B . . . . -179.7(2) ?
C5B C6B C7B C8B . . . . -178.8(3) ?
C1B C6B C7B C8B . . . . 55.6(3) ?
C6B C7B C8B C9B . . . . -60.4(5) ?
C7B C8B C9B C10B . . . . 58.8(6) ?
C8B C9B C10B C1B . . . . -54.7(5) ?
C2B C1B C10B C9B . . . . -73.8(4) ?
C6B C1B C10B C9B . . . . 52.7(4) ?
C10D C1D C2D C3D . . . . -69.3(15) ?
C6D C1D C2D C3D . . . . 54.2(13) ?
C1D C2D C3D C4D . . . . -54.2(16) ?
C2D C3D C4D C5D . . . . 53.6(15) ?
C3D C4D C5D C6D . . . . -57.5(14) ?
C4D C5D C6D C7D . . . . 179.2(10) ?
C4D C5D C6D C1D . . . . 56.9(12) ?
C2D C1D C6D C5D . . . . -54.1(12) ?
C10D C1D C6D C5D . . . . 70.8(11) ?
C2D C1D C6D C7D . . . . -177.6(10) ?
C10D C1D C6D C7D . . . . -52.7(11) ?
C5D C6D C7D C8D . . . . -85.(2) ?
C1D C6D C7D C8D . . . . 38.(2) ?
C6D C7D C8D C9D . . . . -23.(3) ?
C7D C8D C9D C10D . . . . 28.(2) ?
C8D C9D C10D C1D . . . . -47.5(17) ?
C2D C1D C10D C9D . . . . -176.8(12) ?
C6D C1D C10D C9D . . . . 60.2(13) ?
