#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248489.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_7248489
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                112.477(2)
_cell_angle_beta                 90.024(3)
_cell_angle_gamma                112.708(3)
_cell_formula_units_Z            4
_cell_length_a                   8.2864(7)
_cell_length_b                   10.6979(7)
_cell_length_c                   11.9743(10)
_cell_measurement_reflns_used    4136
_cell_measurement_temperature    210.(2)
_cell_measurement_theta_max      25.2817
_cell_measurement_theta_min      2.7058
_cell_volume                     891.07(12)
_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      210.(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_measurement_method       '/p scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0140
_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            10958
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.030
_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         0.129
_refine_diff_density_min         -0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0536
_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)+(0.0635P)²+0.1967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                2216
_reflns_number_total             2954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           c_Dec_k180K_210K_hu_aP
_cod_depositor_comments
'Adding full bibliography for 7248441--7248493.cif.'
_cod_database_code               7248489
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 0.7416(3) 0.2039(2) 0.56697(17) 0.0478(5) Uani d . P . 0.827(3) A 1
H H1A 0.6365 0.138 0.588 0.057 Uiso calc U P R 0.827(3) A 1
C C2A 0.7646(3) 0.3632(3) 0.64159(19) 0.0571(6) Uani d . P . 0.827(3) A 1
H H2A1 0.7805 0.3851 0.7292 0.069 Uiso calc U P R 0.827(3) A 1
H H2A2 0.8717 0.4323 0.6266 0.069 Uiso calc U P R 0.827(3) A 1
C C3A 0.6053(5) 0.3871(4) 0.6082(2) 0.0678(7) Uani d . P . 0.827(3) A 1
H H3A1 0.6276 0.4918 0.6541 0.081 Uiso calc U P R 0.827(3) A 1
H H3A2 0.5007 0.3263 0.6319 0.081 Uiso calc U P R 0.827(3) A 1
C C4A 0.5680(4) 0.3456(3) 0.4713(2) 0.0658(7) Uani d . P . 0.827(3) A 1
H H4A1 0.6663 0.4145 0.4494 0.079 Uiso calc U P R 0.827(3) A 1
H H4A2 0.4595 0.355 0.4518 0.079 Uiso calc U P R 0.827(3) A 1
C C5A 0.5457(4) 0.1867(3) 0.3961(2) 0.0597(6) Uani d . P . 0.827(3) A 1
H H5A1 0.5313 0.1663 0.3088 0.072 Uiso calc U P R 0.827(3) A 1
H H5A2 0.4373 0.1175 0.4097 0.072 Uiso calc U P R 0.827(3) A 1
C C6A 0.7025(3) 0.1582(2) 0.42836(17) 0.0492(6) Uani d . P . 0.827(3) A 1
H H6A 0.6664 0.0494 0.3875 0.059 Uiso calc U P R 0.827(3) A 1
C C7A 0.8681(4) 0.2313(3) 0.3812(2) 0.0654(7) Uani d . P . 0.827(3) A 1
H H7A1 0.8407 0.198 0.2922 0.079 Uiso calc U P R 0.827(3) A 1
H H7A2 0.9099 0.3398 0.4201 0.079 Uiso calc U P R 0.827(3) A 1
C C8A 1.0113(8) 0.1876(9) 0.4117(6) 0.117(3) Uani d . P . 0.827(3) A 1
H H8A1 1.1156 0.2279 0.3766 0.14 Uiso calc U P R 0.827(3) A 1
H H8A2 0.9669 0.0789 0.3746 0.14 Uiso calc U P R 0.827(3) A 1
C C9A 1.0656(4) 0.2464(5) 0.5505(3) 0.0788(10) Uani d . P . 0.827(3) A 1
H H9A1 1.1107 0.3551 0.5889 0.095 Uiso calc U P R 0.827(3) A 1
H H9A2 1.159 0.2187 0.5685 0.095 Uiso calc U P R 0.827(3) A 1
C C10A 0.8994(3) 0.1761(4) 0.5995(2) 0.0644(7) Uani d . P . 0.827(3) A 1
H H10A 0.8643 0.0684 0.5665 0.077 Uiso calc U P R 0.827(3) A 1
H H10B 0.9289 0.2158 0.689 0.077 Uiso calc U P R 0.827(3) A 1
C C1C 0.8758(12) 0.3565(10) 0.5797(8) 0.045(2) Uiso d . P . 0.173(3) A 2
H H1C 0.9944 0.4412 0.6112 0.054 Uiso calc U P R 0.173(3) A 2
C C2C 0.740(2) 0.4121(17) 0.6388(13) 0.059(4) Uiso d . P . 0.173(3) A 2
H H2C1 0.7619 0.4374 0.7268 0.071 Uiso calc U P R 0.173(3) A 2
H H2C2 0.7601 0.5039 0.6299 0.071 Uiso calc U P R 0.173(3) A 2
C C3C 0.5485(17) 0.3051(18) 0.5882(12) 0.068(4) Uiso d . P . 0.173(3) A 2
H H3C1 0.4713 0.3533 0.6265 0.082 Uiso calc U P R 0.173(3) A 2
H H3C2 0.5212 0.2179 0.6063 0.082 Uiso calc U P R 0.173(3) A 2
C C4C 0.5157(16) 0.2571(19) 0.4503(12) 0.056(3) Uiso d . P . 0.173(3) A 2
H H4C1 0.5279 0.3428 0.4334 0.067 Uiso calc U P R 0.173(3) A 2
H H4C2 0.3939 0.181 0.4159 0.067 Uiso calc U P R 0.173(3) A 2
C C5C 0.6454(17) 0.1948(13) 0.3876(11) 0.051(3) Uiso d . P . 0.173(3) A 2
H H5C1 0.6268 0.1044 0.3988 0.062 Uiso calc U P R 0.173(3) A 2
H H5C2 0.622 0.1678 0.2994 0.062 Uiso calc U P R 0.173(3) A 2
C C6C 0.8348(12) 0.3067(12) 0.4396(9) 0.047(2) Uiso d . P . 0.173(3) A 2
H H6C 0.8534 0.3951 0.4236 0.056 Uiso calc U P R 0.173(3) A 2
C C7C 0.964(2) 0.2421(15) 0.3784(13) 0.059(3) Uiso d . P . 0.173(3) A 2
H H7C1 0.8967 0.1612 0.2992 0.071 Uiso calc U P R 0.173(3) A 2
H H7C2 1.0536 0.3201 0.3597 0.071 Uiso calc U P R 0.173(3) A 2
C C8C 1.042(4) 0.196(3) 0.420(2) 0.061(5) Uiso d . P . 0.173(3) A 2
H H8C1 1.1682 0.254 0.423 0.073 Uiso calc U P R 0.173(3) A 2
H H8C2 1.012 0.094 0.3606 0.073 Uiso calc U P R 0.173(3) A 2
C C9C 1.020(2) 0.1931(17) 0.5546(14) 0.055(4) Uiso d . P . 0.173(3) A 2
H H9C1 0.9942 0.0923 0.5465 0.066 Uiso calc U P R 0.173(3) A 2
H H9C2 1.1332 0.2606 0.6104 0.066 Uiso calc U P R 0.173(3) A 2
C C10C 0.8816(19) 0.2346(16) 0.6105(12) 0.057(4) Uiso d . P . 0.173(3) A 2
H H10E 0.9073 0.2692 0.6997 0.068 Uiso calc U P R 0.173(3) A 2
H H10F 0.7663 0.1481 0.5792 0.068 Uiso calc U P R 0.173(3) A 2
C C1B 0.5377(3) 0.7959(2) 0.93281(17) 0.0473(5) Uani d . P . 0.822(3) B 1
H H1B 0.4982 0.862 0.9121 0.057 Uiso calc U P R 0.822(3) B 1
C C2B 0.4015(4) 0.6372(3) 0.85842(19) 0.0563(6) Uani d . P . 0.822(3) B 1
H H2B1 0.3954 0.6155 0.7709 0.068 Uiso calc U P R 0.822(3) B 1
H H2B2 0.4398 0.568 0.8731 0.068 Uiso calc U P R 0.822(3) B 1
C C3B 0.2181(3) 0.6127(4) 0.8916(2) 0.0679(7) Uani d . P . 0.822(3) B 1
H H3B1 0.1364 0.5078 0.8457 0.081 Uiso calc U P R 0.822(3) B 1
H H3B2 0.1735 0.6731 0.8678 0.081 Uiso calc U P R 0.822(3) B 1
C C4B 0.2224(3) 0.6544(3) 1.0288(2) 0.0651(7) Uani d . P . 0.822(3) B 1
H H4B1 0.1046 0.6454 1.0483 0.078 Uiso calc U P R 0.822(3) B 1
H H4B2 0.2515 0.5852 1.0507 0.078 Uiso calc U P R 0.822(3) B 1
C C5B 0.3592(4) 0.8131(3) 1.1039(2) 0.0587(6) Uani d . P . 0.822(3) B 1
H H5B1 0.3655 0.8333 1.1912 0.07 Uiso calc U P R 0.822(3) B 1
H H5B2 0.3199 0.8825 1.0907 0.07 Uiso calc U P R 0.822(3) B 1
C C6B 0.5445(3) 0.8414(2) 1.07143(17) 0.0487(6) Uani d . P . 0.822(3) B 1
H H6B 0.617 0.9503 1.1123 0.058 Uiso calc U P R 0.822(3) B 1
C C7B 0.6369(4) 0.7687(3) 1.1187(2) 0.0649(7) Uani d . P . 0.822(3) B 1
H H7B1 0.571 0.6602 1.0794 0.078 Uiso calc U P R 0.822(3) B 1
H H7B2 0.6419 0.8016 1.2075 0.078 Uiso calc U P R 0.822(3) B 1
C C8B 0.8251(10) 0.8137(9) 1.0889(6) 0.117(3) Uani d . P . 0.822(3) B 1
H H8B1 0.8899 0.7741 1.1243 0.141 Uiso calc U P R 0.822(3) B 1
H H8B2 0.8885 0.9225 1.1255 0.141 Uiso calc U P R 0.822(3) B 1
C C9B 0.8192(5) 0.7536(6) 0.9496(3) 0.0788(10) Uani d . P . 0.822(3) B 1
H H9B1 0.94 0.7802 0.9309 0.095 Uiso calc U P R 0.822(3) B 1
H H9B2 0.7547 0.6449 0.9117 0.095 Uiso calc U P R 0.822(3) B 1
C C10B 0.7240(4) 0.8245(4) 0.9004(2) 0.0648(7) Uani d . P . 0.822(3) B 1
H H10C 0.7142 0.7851 0.811 0.078 Uiso calc U P R 0.822(3) B 1
H H10D 0.7961 0.9322 0.9338 0.078 Uiso calc U P R 0.822(3) B 1
C C1D 0.5190(12) 0.6427(10) 0.9195(8) 0.049(2) Uiso d . P . 0.178(3) B 2
H H1D 0.5538 0.5584 0.8884 0.059 Uiso calc U P R 0.178(3) B 2
C C2D 0.330(2) 0.5876(16) 0.8610(12) 0.059(4) Uiso d . P . 0.178(3) B 2
H H2D1 0.3261 0.5627 0.7731 0.071 Uiso calc U P R 0.178(3) B 2
H H2D2 0.2584 0.4954 0.8696 0.071 Uiso calc U P R 0.178(3) B 2
C C3D 0.2429(17) 0.6934(17) 0.9115(12) 0.065(4) Uiso d . P . 0.178(3) B 2
H H3D1 0.1174 0.644 0.8733 0.077 Uiso calc U P R 0.178(3) B 2
H H3D2 0.301 0.7803 0.8928 0.077 Uiso calc U P R 0.178(3) B 2
C C4D 0.2585(19) 0.7424(18) 1.0489(12) 0.056(3) Uiso d . P . 0.178(3) B 2
H H4D1 0.1867 0.6571 1.0666 0.068 Uiso calc U P R 0.178(3) B 2
H H4D2 0.2118 0.8181 1.0829 0.068 Uiso calc U P R 0.178(3) B 2
C C5D 0.4506(18) 0.8061(13) 1.1103(11) 0.051(3) Uiso d . P . 0.178(3) B 2
H H5D1 0.5209 0.895 1.0968 0.061 Uiso calc U P R 0.178(3) B 2
H H5D2 0.4561 0.8358 1.1989 0.061 Uiso calc U P R 0.178(3) B 2
C C6D 0.5286(13) 0.6948(11) 1.0604(9) 0.049(2) Uiso d . P . 0.178(3) B 2
H H6D 0.4588 0.6071 1.0771 0.058 Uiso calc U P R 0.178(3) B 2
C C7D 0.723(2) 0.7603(15) 1.1234(12) 0.060(3) Uiso d . P . 0.178(3) B 2
H H7D1 0.7394 0.8449 1.2008 0.072 Uiso calc U P R 0.178(3) B 2
H H7D2 0.7361 0.6847 1.1452 0.072 Uiso calc U P R 0.178(3) B 2
C C8D 0.838(4) 0.799(3) 1.078(3) 0.063(5) Uiso d . P . 0.178(3) B 2
H H8D1 0.9022 0.7378 1.0714 0.075 Uiso calc U P R 0.178(3) B 2
H H8D2 0.9163 0.9005 1.1361 0.075 Uiso calc U P R 0.178(3) B 2
C C9D 0.825(2) 0.8070(19) 0.9453(15) 0.062(4) Uiso d . P . 0.178(3) B 2
H H9D1 0.9011 0.9083 0.9551 0.074 Uiso calc U P R 0.178(3) B 2
H H9D2 0.8716 0.7399 0.8891 0.074 Uiso calc U P R 0.178(3) B 2
C C10D 0.6482(17) 0.7673(14) 0.8909(11) 0.052(3) Uiso d . P . 0.178(3) B 2
H H10G 0.6395 0.7349 0.8019 0.063 Uiso calc U P R 0.178(3) B 2
H H10H 0.6195 0.8539 0.9239 0.063 Uiso calc U P R 0.178(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 . . 112.7(2) ?
C2A C1A C6A . . 112.07(17) ?
C10A C1A C6A . . 110.73(17) ?
C2A C1A H1A . . 107.0 ?
C10A C1A H1A . . 107.0 ?
C6A C1A H1A . . 107.0 ?
C3A C2A C1A . . 111.5(2) ?
C3A C2A H2A1 . . 109.3 ?
C1A C2A H2A1 . . 109.3 ?
C3A C2A H2A2 . . 109.3 ?
C1A C2A H2A2 . . 109.3 ?
H2A1 C2A H2A2 . . 108.0 ?
C2A C3A C4A . . 111.44(18) ?
C2A C3A H3A1 . . 109.3 ?
C4A C3A H3A1 . . 109.3 ?
C2A C3A H3A2 . . 109.3 ?
C4A C3A H3A2 . . 109.3 ?
H3A1 C3A H3A2 . . 108.0 ?
C3A C4A C5A . . 111.1(2) ?
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 . . 113.04(18) ?
C4A C5A H5A1 . . 109.0 ?
C6A C5A H5A1 . . 109.0 ?
C4A C5A H5A2 . . 109.0 ?
C6A C5A H5A2 . . 109.0 ?
H5A1 C5A H5A2 . . 107.8 ?
C5A C6A C7A . . 113.2(2) ?
C5A C6A C1A . . 110.69(17) ?
C7A C6A C1A . . 111.53(16) ?
C5A C6A H6A . . 107.0 ?
C7A C6A H6A . . 107.0 ?
C1A C6A H6A . . 107.0 ?
C8A C7A C6A . . 108.5(3) ?
C8A C7A H7A1 . . 110.0 ?
C6A C7A H7A1 . . 110.0 ?
C8A C7A H7A2 . . 110.0 ?
C6A C7A H7A2 . . 110.0 ?
H7A1 C7A H7A2 . . 108.4 ?
C7A C8A C9A . . 111.4(4) ?
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 ?
C8A C9A C10A . . 107.0(3) ?
C8A C9A H9A1 . . 110.3 ?
C10A C9A H9A1 . . 110.3 ?
C8A C9A H9A2 . . 110.3 ?
C10A C9A H9A2 . . 110.3 ?
H9A1 C9A H9A2 . . 108.6 ?
C1A C10A C9A . . 113.9(2) ?
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 . . 112.5(10) ?
C10C C1C C6C . . 111.8(9) ?
C2C C1C C6C . . 108.7(8) ?
C10C C1C H1C . . 107.9 ?
C2C C1C H1C . . 107.9 ?
C6C C1C H1C . . 107.9 ?
C3C C2C C1C . . 115.7(12) ?
C3C C2C H2C1 . . 108.4 ?
C1C C2C H2C1 . . 108.4 ?
C3C C2C H2C2 . . 108.4 ?
C1C C2C H2C2 . . 108.4 ?
H2C1 C2C H2C2 . . 107.4 ?
C2C C3C C4C . . 109.0(11) ?
C2C C3C H3C1 . . 109.9 ?
C4C C3C H3C1 . . 109.9 ?
C2C C3C H3C2 . . 109.9 ?
C4C C3C H3C2 . . 109.9 ?
H3C1 C3C H3C2 . . 108.3 ?
C3C C4C C5C . . 111.9(10) ?
C3C C4C H4C1 . . 109.2 ?
C5C C4C H4C1 . . 109.2 ?
C3C C4C H4C2 . . 109.2 ?
C5C C4C H4C2 . . 109.2 ?
H4C1 C4C H4C2 . . 107.9 ?
C6C C5C C4C . . 111.2(10) ?
C6C C5C H5C1 . . 109.4 ?
C4C C5C H5C1 . . 109.4 ?
C6C C5C H5C2 . . 109.4 ?
C4C C5C H5C2 . . 109.4 ?
H5C1 C5C H5C2 . . 108.0 ?
C5C C6C C7C . . 110.9(10) ?
C5C C6C C1C . . 111.2(8) ?
C7C C6C C1C . . 109.0(8) ?
C5C C6C H6C . . 108.6 ?
C7C C6C H6C . . 108.6 ?
C1C C6C H6C . . 108.6 ?
C8C C7C C6C . . 125.9(16) ?
C8C C7C H7C1 . . 105.8 ?
C6C C7C H7C1 . . 105.8 ?
C8C C7C H7C2 . . 105.8 ?
C6C C7C H7C2 . . 105.8 ?
H7C1 C7C H7C2 . . 106.2 ?
C7C C8C C9C . . 121.(2) ?
C7C C8C H8C1 . . 107.0 ?
C9C C8C H8C1 . . 107.0 ?
C7C C8C H8C2 . . 107.0 ?
C9C C8C H8C2 . . 107.0 ?
H8C1 C8C H8C2 . . 106.8 ?
C10C C9C C8C . . 115.5(15) ?
C10C C9C H9C1 . . 108.4 ?
C8C C9C H9C1 . . 108.4 ?
C10C C9C H9C2 . . 108.4 ?
C8C C9C H9C2 . . 108.4 ?
H9C1 C9C H9C2 . . 107.5 ?
C9C C10C C1C . . 108.7(11) ?
C9C C10C H10E . . 110.0 ?
C1C C10C H10E . . 110.0 ?
C9C C10C H10F . . 110.0 ?
C1C C10C H10F . . 110.0 ?
H10E C10C H10F . . 108.3 ?
C2B C1B C10B . . 113.1(2) ?
C2B C1B C6B . . 112.03(17) ?
C10B C1B C6B . . 110.56(17) ?
C2B C1B H1B . . 106.9 ?
C10B C1B H1B . . 106.9 ?
C6B C1B H1B . . 106.9 ?
C3B C2B C1B . . 111.9(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 . . 111.38(18) ?
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 ?
C5B C4B C3B . . 111.1(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 . . 113.16(18) ?
C4B C5B H5B1 . . 108.9 ?
C6B C5B H5B1 . . 108.9 ?
C4B C5B H5B2 . . 108.9 ?
C6B C5B H5B2 . . 108.9 ?
H5B1 C5B H5B2 . . 107.8 ?
C7B C6B C5B . . 113.1(2) ?
C7B C6B C1B . . 111.77(16) ?
C5B C6B C1B . . 110.68(17) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C6B C7B C8B . . 108.4(3) ?
C6B C7B H7B1 . . 110.0 ?
C8B C7B H7B1 . . 110.0 ?
C6B C7B H7B2 . . 110.0 ?
C8B C7B H7B2 . . 110.0 ?
H7B1 C7B H7B2 . . 108.4 ?
C7B C8B C9B . . 110.6(4) ?
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 . . 107.1(4) ?
C10B C9B H9B1 . . 110.3 ?
C8B C9B H9B1 . . 110.3 ?
C10B C9B H9B2 . . 110.3 ?
C8B C9B H9B2 . . 110.3 ?
H9B1 C9B H9B2 . . 108.6 ?
C9B C10B C1B . . 113.5(2) ?
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 . . 113.1(9) ?
C2D C1D C6D . . 108.7(8) ?
C10D C1D C6D . . 110.1(8) ?
C2D C1D H1D . . 108.2 ?
C10D C1D H1D . . 108.2 ?
C6D C1D H1D . . 108.2 ?
C3D C2D C1D . . 116.1(11) ?
C3D C2D H2D1 . . 108.3 ?
C1D C2D H2D1 . . 108.3 ?
C3D C2D H2D2 . . 108.3 ?
C1D C2D H2D2 . . 108.3 ?
H2D1 C2D H2D2 . . 107.4 ?
C2D C3D C4D . . 109.3(10) ?
C2D C3D H3D1 . . 109.8 ?
C4D C3D H3D1 . . 109.8 ?
C2D C3D H3D2 . . 109.8 ?
C4D C3D H3D2 . . 109.8 ?
H3D1 C3D H3D2 . . 108.3 ?
C3D C4D C5D . . 111.3(10) ?
C3D C4D H4D1 . . 109.4 ?
C5D C4D H4D1 . . 109.4 ?
C3D C4D H4D2 . . 109.4 ?
C5D C4D H4D2 . . 109.4 ?
H4D1 C4D H4D2 . . 108.0 ?
C6D C5D C4D . . 111.4(10) ?
C6D C5D H5D1 . . 109.3 ?
C4D C5D H5D1 . . 109.3 ?
C6D C5D H5D2 . . 109.3 ?
C4D C5D H5D2 . . 109.3 ?
H5D1 C5D H5D2 . . 108.0 ?
C5D C6D C7D . . 111.0(10) ?
C5D C6D C1D . . 110.8(8) ?
C7D C6D C1D . . 109.7(8) ?
C5D C6D H6D . . 108.4 ?
C7D C6D H6D . . 108.4 ?
C1D C6D H6D . . 108.4 ?
C8D C7D C6D . . 122.2(17) ?
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.(2) ?
C7D C8D H8D1 . . 105.8 ?
C9D C8D H8D1 . . 105.8 ?
C7D C8D H8D2 . . 105.8 ?
C9D C8D H8D2 . . 105.8 ?
H8D1 C8D H8D2 . . 106.2 ?
C10D C9D C8D . . 113.8(15) ?
C10D C9D H9D1 . . 108.8 ?
C8D C9D H9D1 . . 108.8 ?
C10D C9D H9D2 . . 108.8 ?
C8D C9D H9D2 . . 108.8 ?
H9D1 C9D H9D2 . . 107.7 ?
C9D C10D C1D . . 109.0(10) ?
C9D C10D H10G . . 109.9 ?
C1D C10D H10G . . 109.9 ?
C9D C10D H10H . . 109.9 ?
C1D C10D H10H . . 109.9 ?
H10G C10D H10H . . 108.3 ?
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 . 1.525(4) ?
C1A C10A . 1.529(3) ?
C1A C6A . 1.535(3) ?
C1A H1A . 0.99 ?
C2A C3A . 1.519(4) ?
C2A H2A1 . 0.98 ?
C2A H2A2 . 0.98 ?
C3A C4A . 1.523(3) ?
C3A H3A1 . 0.98 ?
C3A H3A2 . 0.98 ?
C4A C5A . 1.523(3) ?
C4A H4A1 . 0.98 ?
C4A H4A2 . 0.98 ?
C5A C6A . 1.524(3) ?
C5A H5A1 . 0.98 ?
C5A H5A2 . 0.98 ?
C6A C7A . 1.525(3) ?
C6A H6A . 0.99 ?
C7A C8A . 1.522(7) ?
C7A H7A1 . 0.98 ?
C7A H7A2 . 0.98 ?
C8A C9A . 1.531(7) ?
C8A H8A1 . 0.98 ?
C8A H8A2 . 0.98 ?
C9A C10A . 1.531(4) ?
C9A H9A1 . 0.98 ?
C9A H9A2 . 0.98 ?
C10A H10A . 0.98 ?
C10A H10B . 0.98 ?
C1C C10C . 1.503(16) ?
C1C C2C . 1.520(16) ?
C1C C6C . 1.546(13) ?
C1C H1C . 0.99 ?
C2C C3C . 1.51(2) ?
C2C H2C1 . 0.98 ?
C2C H2C2 . 0.98 ?
C3C C4C . 1.519(18) ?
C3C H3C1 . 0.98 ?
C3C H3C2 . 0.98 ?
C4C C5C . 1.528(16) ?
C4C H4C1 . 0.98 ?
C4C H4C2 . 0.98 ?
C5C C6C . 1.504(16) ?
C5C H5C1 . 0.98 ?
C5C H5C2 . 0.98 ?
C6C C7C . 1.532(16) ?
C6C H6C . 0.99 ?
C7C C8C . 1.15(3) ?
C7C H7C1 . 0.98 ?
C7C H7C2 . 0.98 ?
C8C C9C . 1.64(3) ?
C8C H8C1 . 0.98 ?
C8C H8C2 . 0.98 ?
C9C C10C . 1.46(2) ?
C9C H9C1 . 0.98 ?
C9C H9C2 . 0.98 ?
C10C H10E . 0.98 ?
C10C H10F . 0.98 ?
C1B C2B . 1.521(4) ?
C1B C10B . 1.534(3) ?
C1B C6B . 1.535(3) ?
C1B H1B . 0.99 ?
C2B C3B . 1.520(4) ?
C2B H2B1 . 0.98 ?
C2B H2B2 . 0.98 ?
C3B C4B . 1.526(3) ?
C3B H3B1 . 0.98 ?
C3B H3B2 . 0.98 ?
C4B C5B . 1.524(3) ?
C4B H4B1 . 0.98 ?
C4B H4B2 . 0.98 ?
C5B C6B . 1.527(3) ?
C5B H5B1 . 0.98 ?
C5B H5B2 . 0.98 ?
C6B C7B . 1.519(3) ?
C6B H6B . 0.99 ?
C7B C8B . 1.531(8) ?
C7B H7B1 . 0.98 ?
C7B H7B2 . 0.98 ?
C8B C9B . 1.534(8) ?
C8B H8B1 . 0.98 ?
C8B H8B2 . 0.98 ?
C9B C10B . 1.532(4) ?
C9B H9B1 . 0.98 ?
C9B H9B2 . 0.98 ?
C10B H10C . 0.98 ?
C10B H10D . 0.98 ?
C1D C2D . 1.506(16) ?
C1D C10D . 1.513(15) ?
C1D C6D . 1.552(13) ?
C1D H1D . 0.99 ?
C2D C3D . 1.506(19) ?
C2D H2D1 . 0.98 ?
C2D H2D2 . 0.98 ?
C3D C4D . 1.512(17) ?
C3D H3D1 . 0.98 ?
C3D H3D2 . 0.98 ?
C4D C5D . 1.522(16) ?
C4D H4D1 . 0.98 ?
C4D H4D2 . 0.98 ?
C5D C6D . 1.498(15) ?
C5D H5D1 . 0.98 ?
C5D H5D2 . 0.98 ?
C6D C7D . 1.545(16) ?
C6D H6D . 0.99 ?
C7D C8D . 1.12(3) ?
C7D H7D1 . 0.98 ?
C7D H7D2 . 0.98 ?
C8D C9D . 1.62(3) ?
C8D H8D1 . 0.98 ?
C8D H8D2 . 0.98 ?
C9D C10D . 1.44(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 . . . . -179.4(2) ?
C6A C1A C2A C3A . . . . 54.8(2) ?
C1A C2A C3A C4A . . . . -55.6(3) ?
C2A C3A C4A C5A . . . . 54.9(4) ?
C3A C4A C5A C6A . . . . -54.3(4) ?
C4A C5A C6A C7A . . . . -73.1(3) ?
C4A C5A C6A C1A . . . . 53.0(3) ?
C2A C1A C6A C5A . . . . -52.9(2) ?
C10A C1A C6A C5A . . . . -179.7(2) ?
C2A C1A C6A C7A . . . . 74.1(2) ?
C10A C1A C6A C7A . . . . -52.7(3) ?
C5A C6A C7A C8A . . . . -176.6(3) ?
C1A C6A C7A C8A . . . . 57.8(3) ?
C6A C7A C8A C9A . . . . -63.1(5) ?
C7A C8A C9A C10A . . . . 60.8(6) ?
C2A C1A C10A C9A . . . . -73.8(3) ?
C6A C1A C10A C9A . . . . 52.6(3) ?
C8A C9A C10A C1A . . . . -55.6(5) ?
C10C C1C C2C C3C . . . . -69.9(15) ?
C6C C1C C2C C3C . . . . 54.5(14) ?
C1C C2C C3C C4C . . . . -54.6(17) ?
C2C C3C C4C C5C . . . . 54.0(17) ?
C3C C4C C5C C6C . . . . -57.5(15) ?
C4C C5C C6C C7C . . . . 178.6(10) ?
C4C C5C C6C C1C . . . . 57.2(13) ?
C10C C1C C6C C5C . . . . 70.6(12) ?
C2C C1C C6C C5C . . . . -54.2(12) ?
C10C C1C C6C C7C . . . . -52.0(11) ?
C2C C1C C6C C7C . . . . -176.8(10) ?
C5C C6C C7C C8C . . . . -101.(2) ?
C1C C6C C7C C8C . . . . 21.(2) ?
C6C C7C C8C C9C . . . . 1.(3) ?
C7C C8C C9C C10C . . . . 7.(3) ?
C8C C9C C10C C1C . . . . -36.5(18) ?
C2C C1C C10C C9C . . . . -177.6(11) ?
C6C C1C C10C C9C . . . . 59.8(13) ?
C10B C1B C2B C3B . . . . -179.4(2) ?
C6B C1B C2B C3B . . . . 54.8(2) ?
C1B C2B C3B C4B . . . . -55.3(3) ?
C2B C3B C4B C5B . . . . 54.4(4) ?
C3B C4B C5B C6B . . . . -54.0(4) ?
C4B C5B C6B C7B . . . . -73.4(3) ?
C4B C5B C6B C1B . . . . 52.9(3) ?
C2B C1B C6B C7B . . . . 74.2(2) ?
C10B C1B C6B C7B . . . . -53.0(3) ?
C2B C1B C6B C5B . . . . -52.8(2) ?
C10B C1B C6B C5B . . . . -180.0(2) ?
C5B C6B C7B C8B . . . . -176.0(3) ?
C1B C6B C7B C8B . . . . 58.3(4) ?
C6B C7B C8B C9B . . . . -63.6(6) ?
C7B C8B C9B C10B . . . . 61.6(7) ?
C8B C9B C10B C1B . . . . -56.5(5) ?
C2B C1B C10B C9B . . . . -73.8(3) ?
C6B C1B C10B C9B . . . . 52.8(3) ?
C10D C1D C2D C3D . . . . -69.2(15) ?
C6D C1D C2D C3D . . . . 53.5(14) ?
C1D C2D C3D C4D . . . . -54.0(17) ?
C2D C3D C4D C5D . . . . 53.9(16) ?
C3D C4D C5D C6D . . . . -58.5(14) ?
C4D C5D C6D C7D . . . . -179.9(10) ?
C4D C5D C6D C1D . . . . 57.9(12) ?
C2D C1D C6D C5D . . . . -53.8(12) ?
C10D C1D C6D C5D . . . . 70.6(11) ?
C2D C1D C6D C7D . . . . -176.7(10) ?
C10D C1D C6D C7D . . . . -52.3(11) ?
C5D C6D C7D C8D . . . . -103.(2) ?
C1D C6D C7D C8D . . . . 20.(2) ?
C6D C7D C8D C9D . . . . 5.(4) ?
C7D C8D C9D C10D . . . . 4.(4) ?
C8D C9D C10D C1D . . . . -36.8(19) ?
C2D C1D C10D C9D . . . . -177.1(11) ?
C6D C1D C10D C9D . . . . 61.0(13) ?
