#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248478.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_7248478
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                113.3097(8)
_cell_angle_beta                 90.0250(10)
_cell_angle_gamma                112.8789(9)
_cell_formula_units_Z            4
_cell_length_a                   8.2838(3)
_cell_length_b                   10.6169(3)
_cell_length_c                   11.9887(4)
_cell_measurement_reflns_used    5523
_cell_measurement_temperature    160.(2)
_cell_measurement_theta_max      25.3220
_cell_measurement_theta_min      2.7144
_cell_volume                     877.19(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      160.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.0191
_diffrn_reflns_av_unetI/netI     0.0128
_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            10811
_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    0.058
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.047
_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         0.128
_refine_diff_density_min         -0.149
_refine_ls_extinction_coef       0.007(3)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0420
_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)+(0.0498P)²+0.1917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                2405
_reflns_number_total             2907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           c_Dec_k180K_160K_hu_aP
_cod_depositor_comments
'Adding full bibliography for 7248441--7248493.cif.'
_cod_database_code               7248478
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 0.74453(17) 0.20058(14) 0.56340(11) 0.0300(3) Uani d . P . 0.952(2) A 1
H H1A 0.6347 0.1326 0.5807 0.036 Uiso calc U P R 0.952(2) A 1
C C2A 0.7706(2) 0.36301(18) 0.64173(12) 0.0355(4) Uani d . P . 0.952(2) A 1
H H2A1 0.8814 0.4341 0.6297 0.043 Uiso calc U P R 0.952(2) A 1
H H2A2 0.7833 0.3837 0.7301 0.043 Uiso calc U P R 0.952(2) A 1
C C3A 0.6127(3) 0.3893(2) 0.60657(14) 0.0463(4) Uani d . P . 0.952(2) A 1
H H3A1 0.5038 0.3252 0.626 0.056 Uiso calc U P R 0.952(2) A 1
H H3A2 0.6355 0.4965 0.6558 0.056 Uiso calc U P R 0.952(2) A 1
C C4A 0.5835(3) 0.3515(2) 0.46942(13) 0.0472(4) Uani d . P . 0.952(2) A 1
H H4A1 0.6874 0.4229 0.4518 0.057 Uiso calc U P R 0.952(2) A 1
H H4A2 0.4768 0.3637 0.448 0.057 Uiso calc U P R 0.952(2) A 1
C C5A 0.5585(3) 0.18966(17) 0.38996(13) 0.0390(4) Uani d . P . 0.952(2) A 1
H H5A1 0.5484 0.1714 0.3021 0.047 Uiso calc U P R 0.952(2) A 1
H H5A2 0.4457 0.1182 0.3997 0.047 Uiso calc U P R 0.952(2) A 1
C C6A 0.71237(18) 0.15785(15) 0.42408(12) 0.0309(3) Uani d . P . 0.952(2) A 1
H H6A 0.6746 0.0461 0.3796 0.037 Uiso calc U P R 0.952(2) A 1
C C7A 0.8839(3) 0.23442(18) 0.38301(13) 0.0430(4) Uani d . P . 0.952(2) A 1
H H7A1 0.86 0.2012 0.2927 0.052 Uiso calc U P R 0.952(2) A 1
H H7A2 0.9239 0.3455 0.424 0.052 Uiso calc U P R 0.952(2) A 1
C C8A 1.0308(3) 0.1956(3) 0.4150(2) 0.0610(8) Uani d . P . 0.952(2) A 1
H H8A1 1.1406 0.2483 0.389 0.073 Uiso calc U P R 0.952(2) A 1
H H8A2 0.9944 0.0853 0.3696 0.073 Uiso calc U P R 0.952(2) A 1
C C9A 1.0693(3) 0.2430(3) 0.55469(17) 0.0531(6) Uani d . P . 0.952(2) A 1
H H9A1 1.1603 0.2117 0.5731 0.064 Uiso calc U P R 0.952(2) A 1
H H9A2 1.1169 0.3546 0.5999 0.064 Uiso calc U P R 0.952(2) A 1
C C10A 0.8985(2) 0.1692(2) 0.59769(14) 0.0416(4) Uani d . P . 0.952(2) A 1
H H10A 0.924 0.2069 0.6885 0.05 Uiso calc U P R 0.952(2) A 1
H H10B 0.8612 0.0584 0.5606 0.05 Uiso calc U P R 0.952(2) A 1
C C1C 0.880(4) 0.356(3) 0.580(2) 0.037(7) Uiso d . P . 0.048(2) A 2
H H1C 0.9987 0.4441 0.6192 0.045 Uiso calc U P R 0.048(2) A 2
C C2C 0.719(5) 0.395(3) 0.631(3) 0.022(7) Uiso d . P . 0.048(2) A 2
H H2C1 0.7364 0.4196 0.7202 0.026 Uiso calc U P R 0.048(2) A 2
H H2C2 0.7366 0.4902 0.6257 0.026 Uiso calc U P R 0.048(2) A 2
C C3C 0.542(5) 0.297(5) 0.583(3) 0.051(9) Uiso d . P . 0.048(2) A 2
H H3C1 0.4633 0.3451 0.6222 0.062 Uiso calc U P R 0.048(2) A 2
H H3C2 0.5115 0.2037 0.5949 0.062 Uiso calc U P R 0.048(2) A 2
C C4C 0.524(4) 0.260(4) 0.443(3) 0.026(6) Uiso d . P . 0.048(2) A 2
H H4C1 0.4003 0.1907 0.3995 0.031 Uiso calc U P R 0.048(2) A 2
H H4C2 0.5596 0.3542 0.4315 0.031 Uiso calc U P R 0.048(2) A 2
C C5C 0.651(4) 0.185(3) 0.395(2) 0.018(6) Uiso d . P . 0.048(2) A 2
H H5C1 0.6363 0.1087 0.4262 0.021 Uiso calc U P R 0.048(2) A 2
H H5C2 0.6258 0.1345 0.3035 0.021 Uiso calc U P R 0.048(2) A 2
C C6C 0.836(4) 0.306(4) 0.440(3) 0.041(7) Uiso d . P . 0.048(2) A 2
H H6C 0.8476 0.3935 0.4218 0.049 Uiso calc U P R 0.048(2) A 2
C C7C 0.977(5) 0.242(3) 0.384(3) 0.027(7) Uiso d . P . 0.048(2) A 2
H H7C1 0.9138 0.1476 0.3077 0.033 Uiso calc U P R 0.048(2) A 2
H H7C2 1.0656 0.3163 0.3589 0.033 Uiso calc U P R 0.048(2) A 2
C C8C 1.059(4) 0.215(3) 0.452(3) 0.007(6) Uiso d . P . 0.048(2) A 2
H H8C1 1.1837 0.2933 0.4741 0.008 Uiso calc U P R 0.048(2) A 2
H H8C2 1.0631 0.1177 0.3988 0.008 Uiso calc U P R 0.048(2) A 2
C C9C 1.014(4) 0.205(3) 0.567(2) 0.014(7) Uiso d . P . 0.048(2) A 2
H H9C1 1.002 0.1053 0.5601 0.016 Uiso calc U P R 0.048(2) A 2
H H9C2 1.1145 0.2838 0.635 0.016 Uiso calc U P R 0.048(2) A 2
C C10C 0.865(6) 0.220(5) 0.598(3) 0.046(10) Uiso d . P . 0.048(2) A 2
H H10E 0.8597 0.2366 0.6849 0.055 Uiso calc U P R 0.048(2) A 2
H H10F 0.7582 0.1284 0.5439 0.055 Uiso calc U P R 0.048(2) A 2
C C1B 0.54416(17) 0.79957(15) 0.93656(11) 0.0300(3) Uani d . P . 0.951(2) B 1
H H1B 0.5021 0.8677 0.9194 0.036 Uiso calc U P R 0.951(2) B 1
C C2B 0.4072(3) 0.63680(18) 0.85813(12) 0.0353(4) Uani d . P . 0.951(2) B 1
H H2B1 0.399 0.6162 0.7698 0.042 Uiso calc U P R 0.951(2) B 1
H H2B2 0.4473 0.5656 0.8698 0.042 Uiso calc U P R 0.951(2) B 1
C C3B 0.2234(2) 0.6103(2) 0.89343(14) 0.0458(4) Uani d . P . 0.951(2) B 1
H H3B1 0.1781 0.6743 0.874 0.055 Uiso calc U P R 0.951(2) B 1
H H3B2 0.1395 0.5031 0.8442 0.055 Uiso calc U P R 0.951(2) B 1
C C4B 0.2322(2) 0.6481(2) 1.03059(13) 0.0467(4) Uani d . P . 0.951(2) B 1
H H4B1 0.2648 0.5767 1.0482 0.056 Uiso calc U P R 0.951(2) B 1
H H4B2 0.1133 0.636 1.0521 0.056 Uiso calc U P R 0.951(2) B 1
C C5B 0.3692(3) 0.81050(17) 1.11015(13) 0.0386(4) Uani d . P . 0.951(2) B 1
H H5B1 0.3776 0.8289 1.1981 0.046 Uiso calc U P R 0.951(2) B 1
H H5B2 0.3277 0.8819 1.1004 0.046 Uiso calc U P R 0.951(2) B 1
C C6B 0.55451(19) 0.84200(15) 1.07591(11) 0.0307(3) Uani d . P . 0.951(2) B 1
H H6B 0.6281 0.9537 1.1204 0.037 Uiso calc U P R 0.951(2) B 1
C C7B 0.6501(3) 0.76578(18) 1.11720(13) 0.0433(4) Uani d . P . 0.951(2) B 1
H H7B1 0.6599 0.7996 1.2076 0.052 Uiso calc U P R 0.951(2) B 1
H H7B2 0.5791 0.6547 1.0767 0.052 Uiso calc U P R 0.951(2) B 1
C C8B 0.8355(3) 0.8039(3) 1.0847(2) 0.0596(7) Uani d . P . 0.951(2) B 1
H H8B1 0.8923 0.7506 1.1103 0.072 Uiso calc U P R 0.951(2) B 1
H H8B2 0.9097 0.9141 1.1304 0.072 Uiso calc U P R 0.951(2) B 1
C C9B 0.8264(3) 0.7571(3) 0.94480(17) 0.0522(5) Uani d . P . 0.951(2) B 1
H H9B1 0.9486 0.7885 0.9264 0.063 Uiso calc U P R 0.951(2) B 1
H H9B2 0.7628 0.6456 0.8994 0.063 Uiso calc U P R 0.951(2) B 1
C C10B 0.7293(3) 0.8310(2) 0.90213(13) 0.0412(4) Uani d . P . 0.951(2) B 1
H H10C 0.717 0.7935 0.8113 0.049 Uiso calc U P R 0.951(2) B 1
H H10D 0.8025 0.9418 0.9394 0.049 Uiso calc U P R 0.951(2) B 1
C C1D 0.522(3) 0.645(3) 0.920(2) 0.036(7) Uiso d . P . 0.049(2) B 2
H H1D 0.5514 0.5562 0.8796 0.043 Uiso calc U P R 0.049(2) B 2
C C2D 0.325(5) 0.605(3) 0.868(3) 0.027(7) Uiso d . P . 0.049(2) B 2
H H2D1 0.3185 0.5802 0.7794 0.033 Uiso calc U P R 0.049(2) B 2
H H2D2 0.2485 0.5097 0.8739 0.033 Uiso calc U P R 0.049(2) B 2
C C3D 0.245(4) 0.697(5) 0.913(3) 0.041(8) Uiso d . P . 0.049(2) B 2
H H3D1 0.1177 0.6463 0.8735 0.049 Uiso calc U P R 0.049(2) B 2
H H3D2 0.3042 0.7899 0.8997 0.049 Uiso calc U P R 0.049(2) B 2
C C4D 0.266(4) 0.737(4) 1.058(3) 0.025(6) Uiso d . P . 0.049(2) B 2
H H4D1 0.2103 0.8054 1.1009 0.03 Uiso calc U P R 0.049(2) B 2
H H4D2 0.2093 0.6431 1.0699 0.03 Uiso calc U P R 0.049(2) B 2
C C5D 0.465(4) 0.813(3) 1.107(2) 0.016(5) Uiso d . P . 0.049(2) B 2
H H5D1 0.5262 0.8903 1.0764 0.02 Uiso calc U P R 0.049(2) B 2
H H5D2 0.4888 0.8634 1.1985 0.02 Uiso calc U P R 0.049(2) B 2
C C6D 0.533(4) 0.692(4) 1.063(3) 0.049(8) Uiso d . P . 0.049(2) B 2
H H6D 0.4578 0.6041 1.0793 0.059 Uiso calc U P R 0.049(2) B 2
C C7D 0.739(5) 0.756(4) 1.120(3) 0.037(8) Uiso d . P . 0.049(2) B 2
H H7D1 0.7718 0.8469 1.1995 0.045 Uiso calc U P R 0.049(2) B 2
H H7D2 0.7608 0.6786 1.1348 0.045 Uiso calc U P R 0.049(2) B 2
C C8D 0.834(4) 0.792(4) 1.040(3) 0.022(8) Uiso d . P . 0.049(2) B 2
H H8D1 0.9288 0.8929 1.0927 0.026 Uiso calc U P R 0.049(2) B 2
H H8D2 0.8935 0.7226 1.0176 0.026 Uiso calc U P R 0.049(2) B 2
C C9D 0.809(4) 0.802(3) 0.937(3) 0.017(7) Uiso d . P . 0.049(2) B 2
H H9D1 0.8416 0.7282 0.8717 0.021 Uiso calc U P R 0.049(2) B 2
H H9D2 0.8901 0.9043 0.9477 0.021 Uiso calc U P R 0.049(2) B 2
C C10D 0.645(4) 0.776(4) 0.901(3) 0.031(7) Uiso d . P . 0.049(2) B 2
H H10G 0.6252 0.7544 0.813 0.037 Uiso calc U P R 0.049(2) B 2
H H10H 0.6228 0.866 0.95 0.037 Uiso calc U P R 0.049(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 . . 112.58(13) ?
C2A C1A C6A . . 112.05(11) ?
C10A C1A C6A . . 110.61(11) ?
C2A C1A H1A . . 107.1 ?
C10A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C1A C2A C3A . . 111.10(12) ?
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 . . 110.93(12) ?
C4A C3A H3A1 . . 109.5 ?
C2A C3A H3A1 . . 109.5 ?
C4A C3A H3A2 . . 109.5 ?
C2A C3A H3A2 . . 109.5 ?
H3A1 C3A H3A2 . . 108.0 ?
C3A C4A C5A . . 111.23(13) ?
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 . . 112.67(12) ?
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 . . 113.14(14) ?
C7A C6A C1A . . 111.39(11) ?
C5A C6A C1A . . 110.54(11) ?
C7A C6A H6A . . 107.1 ?
C5A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 111.30(15) ?
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 . . 110.80(16) ?
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 . . 110.13(16) ?
C10A C9A H9A1 . . 109.6 ?
C8A C9A H9A1 . . 109.6 ?
C10A C9A H9A2 . . 109.6 ?
C8A C9A H9A2 . . 109.6 ?
H9A1 C9A H9A2 . . 108.1 ?
C9A C10A C1A . . 113.40(15) ?
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 ?
C10C C1C C6C . . 108.(3) ?
C10C C1C C2C . . 107.(2) ?
C6C C1C C2C . . 104.(2) ?
C10C C1C H1C . . 112.6 ?
C6C C1C H1C . . 112.6 ?
C2C C1C H1C . . 112.6 ?
C3C C2C C1C . . 123.(3) ?
C3C C2C H2C1 . . 106.5 ?
C1C C2C H2C1 . . 106.5 ?
C3C C2C H2C2 . . 106.5 ?
C1C C2C H2C2 . . 106.5 ?
H2C1 C2C H2C2 . . 106.5 ?
C2C C3C C4C . . 104.(3) ?
C2C C3C H3C1 . . 110.9 ?
C4C C3C H3C1 . . 110.9 ?
C2C C3C H3C2 . . 110.9 ?
C4C C3C H3C2 . . 110.9 ?
H3C1 C3C H3C2 . . 108.9 ?
C5C C4C C3C . . 105.(2) ?
C5C C4C H4C1 . . 110.8 ?
C3C C4C H4C1 . . 110.8 ?
C5C C4C H4C2 . . 110.8 ?
C3C C4C H4C2 . . 110.8 ?
H4C1 C4C H4C2 . . 108.8 ?
C6C C5C C4C . . 107.(2) ?
C6C C5C H5C1 . . 110.2 ?
C4C C5C H5C1 . . 110.2 ?
C6C C5C H5C2 . . 110.2 ?
C4C C5C H5C2 . . 110.2 ?
H5C1 C5C H5C2 . . 108.5 ?
C5C C6C C1C . . 107.(2) ?
C5C C6C C7C . . 111.(3) ?
C1C C6C C7C . . 104.(2) ?
C5C C6C H6C . . 111.2 ?
C1C C6C H6C . . 111.2 ?
C7C C6C H6C . . 111.2 ?
C8C C7C C6C . . 117.(3) ?
C8C C7C H7C1 . . 108.1 ?
C6C C7C H7C1 . . 108.1 ?
C8C C7C H7C2 . . 108.1 ?
C6C C7C H7C2 . . 108.1 ?
H7C1 C7C H7C2 . . 107.3 ?
C7C C8C C9C . . 126.(3) ?
C7C C8C H8C1 . . 105.7 ?
C9C C8C H8C1 . . 105.7 ?
C7C C8C H8C2 . . 105.7 ?
C9C C8C H8C2 . . 105.7 ?
H8C1 C8C H8C2 . . 106.2 ?
C10C C9C C8C . . 116.(3) ?
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 . . 104.(3) ?
C9C C10C H10E . . 111.0 ?
C1C C10C H10E . . 111.0 ?
C9C C10C H10F . . 111.0 ?
C1C C10C H10F . . 111.0 ?
H10E C10C H10F . . 109.0 ?
C10B C1B C2B . . 112.78(12) ?
C10B C1B C6B . . 110.73(11) ?
C2B C1B C6B . . 111.88(11) ?
C10B C1B H1B . . 107.0 ?
C2B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.34(12) ?
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 . . 110.99(12) ?
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 . . 111.16(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 ?
C4B C5B C6B . . 112.68(12) ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.8 ?
C7B C6B C5B . . 113.23(13) ?
C7B C6B C1B . . 111.50(11) ?
C5B C6B C1B . . 110.65(11) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 111.42(15) ?
C8B C7B H7B1 . . 109.3 ?
C6B C7B H7B1 . . 109.3 ?
C8B C7B H7B2 . . 109.3 ?
C6B C7B H7B2 . . 109.3 ?
H7B1 C7B H7B2 . . 108.0 ?
C7B C8B C9B . . 110.94(15) ?
C7B C8B H8B1 . . 109.5 ?
C9B C8B H8B1 . . 109.5 ?
C7B C8B H8B2 . . 109.5 ?
C9B C8B H8B2 . . 109.5 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 110.25(15) ?
C10B C9B H9B1 . . 109.6 ?
C8B C9B H9B1 . . 109.6 ?
C10B C9B H9B2 . . 109.6 ?
C8B C9B H9B2 . . 109.6 ?
H9B1 C9B H9B2 . . 108.1 ?
C9B C10B C1B . . 113.38(14) ?
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 C6D . . 109.(2) ?
C10D C1D C2D . . 109.(2) ?
C6D C1D C2D . . 106.(2) ?
C10D C1D H1D . . 111.1 ?
C6D C1D H1D . . 111.1 ?
C2D C1D H1D . . 111.1 ?
C3D C2D C1D . . 124.(3) ?
C3D C2D H2D1 . . 106.3 ?
C1D C2D H2D1 . . 106.3 ?
C3D C2D H2D2 . . 106.3 ?
C1D C2D H2D2 . . 106.3 ?
H2D1 C2D H2D2 . . 106.4 ?
C2D C3D C4D . . 103.(3) ?
C2D C3D H3D1 . . 111.1 ?
C4D C3D H3D1 . . 111.1 ?
C2D C3D H3D2 . . 111.1 ?
C4D C3D H3D2 . . 111.1 ?
H3D1 C3D H3D2 . . 109.1 ?
C5D C4D C3D . . 106.(2) ?
C5D C4D H4D1 . . 110.5 ?
C3D C4D H4D1 . . 110.5 ?
C5D C4D H4D2 . . 110.5 ?
C3D C4D H4D2 . . 110.5 ?
H4D1 C4D H4D2 . . 108.7 ?
C6D C5D C4D . . 107.(2) ?
C6D C5D H5D1 . . 110.2 ?
C4D C5D H5D1 . . 110.2 ?
C6D C5D H5D2 . . 110.2 ?
C4D C5D H5D2 . . 110.2 ?
H5D1 C5D H5D2 . . 108.5 ?
C5D C6D C1D . . 105.(2) ?
C5D C6D C7D . . 112.(3) ?
C1D C6D C7D . . 107.(2) ?
C5D C6D H6D . . 111.1 ?
C1D C6D H6D . . 111.1 ?
C7D C6D H6D . . 111.1 ?
C8D C7D C6D . . 108.(3) ?
C8D C7D H7D1 . . 110.2 ?
C6D C7D H7D1 . . 110.2 ?
C8D C7D H7D2 . . 110.2 ?
C6D C7D H7D2 . . 110.2 ?
H7D1 C7D H7D2 . . 108.5 ?
C9D C8D C7D . . 138.(3) ?
C9D C8D H8D1 . . 102.5 ?
C7D C8D H8D1 . . 102.5 ?
C9D C8D H8D2 . . 102.5 ?
C7D C8D H8D2 . . 102.5 ?
H8D1 C8D H8D2 . . 104.9 ?
C8D C9D C10D . . 114.(3) ?
C8D C9D H9D1 . . 108.7 ?
C10D C9D H9D1 . . 108.7 ?
C8D C9D H9D2 . . 108.7 ?
C10D C9D H9D2 . . 108.7 ?
H9D1 C9D H9D2 . . 107.6 ?
C9D C10D C1D . . 108.(2) ?
C9D C10D H10G . . 110.0 ?
C1D C10D H10G . . 110.0 ?
C9D C10D H10H . . 110.0 ?
C1D C10D H10H . . 110.0 ?
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 . 1.527(2) ?
C1A C10A . 1.531(2) ?
C1A C6A . 1.5403(17) ?
C1A H1A . 1.0 ?
C2A C3A . 1.530(2) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.525(2) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.526(2) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.533(2) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.530(2) ?
C6A H6A . 1.0 ?
C7A C8A . 1.520(3) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.539(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.530(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C10C . 1.51(5) ?
C1C C6C . 1.54(4) ?
C1C C2C . 1.60(4) ?
C1C H1C . 1.0 ?
C2C C3C . 1.38(5) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.56(4) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.54(4) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.48(4) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.59(4) ?
C6C H6C . 1.0 ?
C7C C8C . 1.25(4) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.46(4) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.33(5) ?
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 . 1.5412(17) ?
C1B H1B . 1.0 ?
C2B C3B . 1.529(2) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.525(2) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.532(2) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.532(2) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.531(2) ?
C6B H6B . 1.0 ?
C7B C8B . 1.521(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.542(3) ?
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 . 1.47(4) ?
C1D C6D . 1.57(4) ?
C1D C2D . 1.58(4) ?
C1D H1D . 1.0 ?
C2D C3D . 1.33(4) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.61(4) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.52(4) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.50(4) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.60(5) ?
C6D H6D . 1.0 ?
C7D C8D . 1.32(4) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.29(5) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.32(5) ?
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 . . . . -178.93(13) ?
C6A C1A C2A C3A . . . . 55.63(15) ?
C1A C2A C3A C4A . . . . -56.47(19) ?
C2A C3A C4A C5A . . . . 55.8(2) ?
C3A C4A C5A C6A . . . . -54.8(2) ?
C4A C5A C6A C7A . . . . -72.71(17) ?
C4A C5A C6A C1A . . . . 53.01(17) ?
C2A C1A C6A C7A . . . . 73.33(16) ?
C10A C1A C6A C7A . . . . -53.18(17) ?
C2A C1A C6A C5A . . . . -53.36(15) ?
C10A C1A C6A C5A . . . . -179.87(12) ?
C5A C6A C7A C8A . . . . -178.15(13) ?
C1A C6A C7A C8A . . . . 56.59(18) ?
C6A C7A C8A C9A . . . . -58.0(2) ?
C7A C8A C9A C10A . . . . 56.1(3) ?
C8A C9A C10A C1A . . . . -54.5(2) ?
C2A C1A C10A C9A . . . . -73.12(16) ?
C6A C1A C10A C9A . . . . 53.10(18) ?
C10C C1C C2C C3C . . . . -62.(4) ?
C6C C1C C2C C3C . . . . 52.(4) ?
C1C C2C C3C C4C . . . . -56.(5) ?
C2C C3C C4C C5C . . . . 61.(4) ?
C3C C4C C5C C6C . . . . -75.(3) ?
C4C C5C C6C C1C . . . . 72.(3) ?
C4C C5C C6C C7C . . . . -174.(2) ?
C10C C1C C6C C5C . . . . 60.(3) ?
C2C C1C C6C C5C . . . . -53.(3) ?
C10C C1C C6C C7C . . . . -58.(3) ?
C2C C1C C6C C7C . . . . -171.(2) ?
C5C C6C C7C C8C . . . . -101.(3) ?
C1C C6C C7C C8C . . . . 15.(4) ?
C6C C7C C8C C9C . . . . 14.(5) ?
C7C C8C C9C C10C . . . . 3.(5) ?
C8C C9C C10C C1C . . . . -47.(4) ?
C6C C1C C10C C9C . . . . 76.(3) ?
C2C C1C C10C C9C . . . . -173.(3) ?
C10B C1B C2B C3B . . . . -178.99(13) ?
C6B C1B C2B C3B . . . . 55.39(15) ?
C1B C2B C3B C4B . . . . -56.3(2) ?
C2B C3B C4B C5B . . . . 55.7(2) ?
C3B C4B C5B C6B . . . . -54.9(2) ?
C4B C5B C6B C7B . . . . -72.84(17) ?
C4B C5B C6B C1B . . . . 53.18(17) ?
C10B C1B C6B C7B . . . . -53.03(16) ?
C2B C1B C6B C7B . . . . 73.71(16) ?
C10B C1B C6B C5B . . . . 179.99(12) ?
C2B C1B C6B C5B . . . . -53.27(15) ?
C5B C6B C7B C8B . . . . -178.31(13) ?
C1B C6B C7B C8B . . . . 56.13(17) ?
C6B C7B C8B C9B . . . . -57.4(2) ?
C7B C8B C9B C10B . . . . 55.8(2) ?
C8B C9B C10B C1B . . . . -54.4(2) ?
C2B C1B C10B C9B . . . . -73.12(16) ?
C6B C1B C10B C9B . . . . 53.12(17) ?
C10D C1D C2D C3D . . . . -63.(4) ?
C6D C1D C2D C3D . . . . 54.(4) ?
C1D C2D C3D C4D . . . . -55.(5) ?
C2D C3D C4D C5D . . . . 60.(4) ?
C3D C4D C5D C6D . . . . -74.(3) ?
C4D C5D C6D C1D . . . . 71.(3) ?
C4D C5D C6D C7D . . . . -174.(2) ?
C10D C1D C6D C5D . . . . 64.(3) ?
C2D C1D C6D C5D . . . . -53.(3) ?
C10D C1D C6D C7D . . . . -55.(3) ?
C2D C1D C6D C7D . . . . -172.(2) ?
C5D C6D C7D C8D . . . . -95.(3) ?
C1D C6D C7D C8D . . . . 19.(4) ?
C6D C7D C8D C9D . . . . 8.(6) ?
C7D C8D C9D C10D . . . . 4.(7) ?
C8D C9D C10D C1D . . . . -43.(4) ?
C6D C1D C10D C9D . . . . 69.(3) ?
C2D C1D C10D C9D . . . . -176.(2) ?
