#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248485.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_7248485
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                112.795(2)
_cell_angle_beta                 90.023(2)
_cell_angle_gamma                112.784(2)
_cell_formula_units_Z            4
_cell_length_a                   8.2860(7)
_cell_length_b                   10.6634(7)
_cell_length_c                   11.9779(9)
_cell_measurement_reflns_used    4595
_cell_measurement_temperature    190.(2)
_cell_measurement_theta_max      25.2330
_cell_measurement_theta_min      2.7091
_cell_volume                     885.34(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      190.(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  0.0191
_diffrn_reflns_av_unetI/netI     0.0136
_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            10885
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.71
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.037
_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         -0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0493
_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)+(0.0542P)²+0.2108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                2292
_reflns_number_total             2930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           c_Dec_k180K_190K_hu_aP
_cod_depositor_comments
'Adding full bibliography for 7248441--7248493.cif.'
_cod_database_code               7248485
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 0.7424(2) 0.20242(19) 0.56535(14) 0.0411(5) Uani d . P . 0.871(3) A 1
H H1A 0.6349 0.1349 0.5849 0.049 Uiso calc U P R 0.871(3) A 1
C C2A 0.7659(3) 0.3627(3) 0.64156(15) 0.0488(5) Uani d . P . 0.871(3) A 1
H H2A1 0.7811 0.3842 0.73 0.059 Uiso calc U P R 0.871(3) A 1
H H2A2 0.8747 0.4333 0.6276 0.059 Uiso calc U P R 0.871(3) A 1
C C3A 0.6064(4) 0.3868(3) 0.60780(18) 0.0597(6) Uani d . P . 0.871(3) A 1
H H3A1 0.6284 0.4929 0.6555 0.072 Uiso calc U P R 0.871(3) A 1
H H3A2 0.4997 0.3237 0.6298 0.072 Uiso calc U P R 0.871(3) A 1
C C4A 0.5723(3) 0.3471(3) 0.47060(17) 0.0589(6) Uani d . P . 0.871(3) A 1
H H4A1 0.4634 0.3572 0.4503 0.071 Uiso calc U P R 0.871(3) A 1
H H4A2 0.6731 0.418 0.4505 0.071 Uiso calc U P R 0.871(3) A 1
C C5A 0.5500(3) 0.1877(2) 0.39344(18) 0.0514(5) Uani d . P . 0.871(3) A 1
H H5A1 0.5374 0.1686 0.3054 0.062 Uiso calc U P R 0.871(3) A 1
H H5A2 0.4392 0.1166 0.4052 0.062 Uiso calc U P R 0.871(3) A 1
C C6A 0.7059(2) 0.15834(18) 0.42625(15) 0.0425(5) Uani d . P . 0.871(3) A 1
H H6A 0.6693 0.0478 0.3835 0.051 Uiso calc U P R 0.871(3) A 1
C C7A 0.8737(4) 0.2335(2) 0.38167(17) 0.0570(6) Uani d . P . 0.871(3) A 1
H H7A1 0.8474 0.2013 0.2918 0.068 Uiso calc U P R 0.871(3) A 1
H H7A2 0.9156 0.3438 0.4227 0.068 Uiso calc U P R 0.871(3) A 1
C C8A 1.0172(6) 0.1902(6) 0.4114(4) 0.0991(19) Uani d . P . 0.871(3) A 1
H H8A1 1.124 0.2344 0.3787 0.119 Uiso calc U P R 0.871(3) A 1
H H8A2 0.974 0.0798 0.3711 0.119 Uiso calc U P R 0.871(3) A 1
C C9A 1.0669(3) 0.2460(4) 0.5518(2) 0.0699(8) Uani d . P . 0.871(3) A 1
H H9A1 1.1606 0.2173 0.5702 0.084 Uiso calc U P R 0.871(3) A 1
H H9A2 1.1125 0.3565 0.5928 0.084 Uiso calc U P R 0.871(3) A 1
C C10A 0.8988(3) 0.1734(3) 0.59817(19) 0.0552(6) Uani d . P . 0.871(3) A 1
H H10A 0.8629 0.0638 0.5629 0.066 Uiso calc U P R 0.871(3) A 1
H H10B 0.9269 0.2121 0.6888 0.066 Uiso calc U P R 0.871(3) A 1
C C1C 0.8777(13) 0.3566(12) 0.5801(9) 0.036(3) Uiso d . P . 0.129(3) A 2
H H1C 0.9974 0.4432 0.6131 0.043 Uiso calc U P R 0.129(3) A 2
C C2C 0.737(2) 0.4096(19) 0.6393(14) 0.045(4) Uiso d . P . 0.129(3) A 2
H H2C1 0.7579 0.4348 0.7283 0.054 Uiso calc U P R 0.129(3) A 2
H H2C2 0.7553 0.503 0.6313 0.054 Uiso calc U P R 0.129(3) A 2
C C3C 0.547(2) 0.301(2) 0.5876(14) 0.059(4) Uiso d . P . 0.129(3) A 2
H H3C1 0.468 0.3488 0.6265 0.071 Uiso calc U P R 0.129(3) A 2
H H3C2 0.5208 0.2123 0.6047 0.071 Uiso calc U P R 0.129(3) A 2
C C4C 0.5151(18) 0.254(2) 0.4478(13) 0.045(3) Uiso d . P . 0.129(3) A 2
H H4C1 0.3927 0.1748 0.4116 0.054 Uiso calc U P R 0.129(3) A 2
H H4C2 0.5263 0.3407 0.4316 0.054 Uiso calc U P R 0.129(3) A 2
C C5C 0.6464(19) 0.1949(15) 0.3874(12) 0.039(3) Uiso d . P . 0.129(3) A 2
H H5C1 0.6277 0.1028 0.3978 0.046 Uiso calc U P R 0.129(3) A 2
H H5C2 0.6238 0.1676 0.2982 0.046 Uiso calc U P R 0.129(3) A 2
C C6C 0.8345(14) 0.3059(14) 0.4396(11) 0.040(3) Uiso d . P . 0.129(3) A 2
H H6C 0.8531 0.3961 0.4246 0.048 Uiso calc U P R 0.129(3) A 2
C C7C 0.966(3) 0.2433(18) 0.3782(15) 0.052(4) Uiso d . P . 0.129(3) A 2
H H7C1 0.898 0.1552 0.3003 0.063 Uiso calc U P R 0.129(3) A 2
H H7C2 1.0526 0.32 0.3552 0.063 Uiso calc U P R 0.129(3) A 2
C C8C 1.047(3) 0.207(2) 0.427(2) 0.033(4) Uiso d . P . 0.129(3) A 2
H H8C1 1.1736 0.2757 0.4386 0.04 Uiso calc U P R 0.129(3) A 2
H H8C2 1.0338 0.1066 0.3678 0.04 Uiso calc U P R 0.129(3) A 2
C C9C 1.021(2) 0.1951(18) 0.5560(16) 0.040(4) Uiso d . P . 0.129(3) A 2
H H9C1 0.994 0.0913 0.5438 0.048 Uiso calc U P R 0.129(3) A 2
H H9C2 1.1336 0.2624 0.6153 0.048 Uiso calc U P R 0.129(3) A 2
C C10C 0.881(2) 0.2334(18) 0.6084(14) 0.048(4) Uiso d . P . 0.129(3) A 2
H H10E 0.9028 0.2661 0.6986 0.057 Uiso calc U P R 0.129(3) A 2
H H10F 0.7652 0.1448 0.5733 0.057 Uiso calc U P R 0.129(3) A 2
C C1B 0.5399(2) 0.79759(19) 0.93458(14) 0.0406(4) Uani d . P . 0.868(3) B 1
H H1B 0.4998 0.8653 0.9153 0.049 Uiso calc U P R 0.868(3) B 1
C C2B 0.4028(3) 0.6372(3) 0.85827(15) 0.0480(5) Uani d . P . 0.868(3) B 1
H H2B1 0.3962 0.6159 0.7698 0.058 Uiso calc U P R 0.868(3) B 1
H H2B2 0.4411 0.5664 0.872 0.058 Uiso calc U P R 0.868(3) B 1
C C3B 0.2194(3) 0.6133(3) 0.89238(18) 0.0594(6) Uani d . P . 0.868(3) B 1
H H3B1 0.1756 0.6765 0.8706 0.071 Uiso calc U P R 0.868(3) B 1
H H3B2 0.1354 0.5072 0.8446 0.071 Uiso calc U P R 0.868(3) B 1
C C4B 0.2252(3) 0.6528(3) 1.02925(17) 0.0583(6) Uani d . P . 0.868(3) B 1
H H4B1 0.2552 0.5817 1.0492 0.07 Uiso calc U P R 0.868(3) B 1
H H4B2 0.1064 0.6428 1.0497 0.07 Uiso calc U P R 0.868(3) B 1
C C5B 0.3625(4) 0.8123(2) 1.10650(18) 0.0508(5) Uani d . P . 0.868(3) B 1
H H5B1 0.3692 0.8315 1.1945 0.061 Uiso calc U P R 0.868(3) B 1
H H5B2 0.3228 0.8836 1.0949 0.061 Uiso calc U P R 0.868(3) B 1
C C6B 0.5475(2) 0.84150(18) 1.07360(15) 0.0417(5) Uani d . P . 0.868(3) B 1
H H6B 0.6212 0.9521 1.1164 0.05 Uiso calc U P R 0.868(3) B 1
C C7B 0.6406(4) 0.7667(2) 1.11825(17) 0.0568(6) Uani d . P . 0.868(3) B 1
H H7B1 0.6471 0.7994 1.2082 0.068 Uiso calc U P R 0.868(3) B 1
H H7B2 0.5724 0.6564 1.0776 0.068 Uiso calc U P R 0.868(3) B 1
C C8B 0.8274(8) 0.8100(7) 1.0877(5) 0.100(2) Uani d . P . 0.868(3) B 1
H H8B1 0.8908 0.7662 1.1205 0.12 Uiso calc U P R 0.868(3) B 1
H H8B2 0.8942 0.9204 1.1276 0.12 Uiso calc U P R 0.868(3) B 1
C C9B 0.8209(4) 0.7540(4) 0.9482(2) 0.0693(8) Uani d . P . 0.868(3) B 1
H H9B1 0.943 0.7819 0.9296 0.083 Uiso calc U P R 0.868(3) B 1
H H9B2 0.7558 0.6434 0.9074 0.083 Uiso calc U P R 0.868(3) B 1
C C10B 0.7258(4) 0.8267(3) 0.90142(19) 0.0561(5) Uani d . P . 0.868(3) B 1
H H10C 0.7152 0.7879 0.8108 0.067 Uiso calc U P R 0.868(3) B 1
H H10D 0.7993 0.9363 0.9366 0.067 Uiso calc U P R 0.868(3) B 1
C C1D 0.5202(13) 0.6430(12) 0.9193(9) 0.040(3) Uiso d . P . 0.132(3) B 2
H H1D 0.555 0.5572 0.886 0.048 Uiso calc U P R 0.132(3) B 2
C C2D 0.327(2) 0.5885(19) 0.8609(15) 0.051(4) Uiso d . P . 0.132(3) B 2
H H2D1 0.3212 0.5615 0.7716 0.062 Uiso calc U P R 0.132(3) B 2
H H2D2 0.253 0.4962 0.8707 0.062 Uiso calc U P R 0.132(3) B 2
C C3D 0.247(2) 0.699(2) 0.9126(14) 0.059(4) Uiso d . P . 0.132(3) B 2
H H3D1 0.1202 0.6524 0.8735 0.071 Uiso calc U P R 0.132(3) B 2
H H3D2 0.3105 0.7879 0.8963 0.071 Uiso calc U P R 0.132(3) B 2
C C4D 0.261(2) 0.745(2) 1.0530(13) 0.044(3) Uiso d . P . 0.132(3) B 2
H H4D1 0.215 0.8217 1.0898 0.052 Uiso calc U P R 0.132(3) B 2
H H4D2 0.1885 0.6565 1.0685 0.052 Uiso calc U P R 0.132(3) B 2
C C5D 0.454(2) 0.8065(14) 1.1124(12) 0.039(3) Uiso d . P . 0.132(3) B 2
H H5D1 0.5254 0.8965 1.0987 0.047 Uiso calc U P R 0.132(3) B 2
H H5D2 0.4612 0.8372 1.2022 0.047 Uiso calc U P R 0.132(3) B 2
C C6D 0.5280(15) 0.6931(13) 1.0607(11) 0.040(3) Uiso d . P . 0.132(3) B 2
H H6D 0.4569 0.6036 1.0767 0.048 Uiso calc U P R 0.132(3) B 2
C C7D 0.728(2) 0.7594(17) 1.1227(15) 0.050(4) Uiso d . P . 0.132(3) B 2
H H7D1 0.7472 0.8475 1.2003 0.06 Uiso calc U P R 0.132(3) B 2
H H7D2 0.7396 0.6836 1.1463 0.06 Uiso calc U P R 0.132(3) B 2
C C8D 0.841(3) 0.795(2) 1.076(2) 0.034(4) Uiso d . P . 0.132(3) B 2
H H8D1 0.8985 0.726 1.0648 0.04 Uiso calc U P R 0.132(3) B 2
H H8D2 0.9269 0.8949 1.1365 0.04 Uiso calc U P R 0.132(3) B 2
C C9D 0.825(2) 0.8081(18) 0.9441(14) 0.041(4) Uiso d . P . 0.132(3) B 2
H H9D1 0.9017 0.9121 0.9568 0.049 Uiso calc U P R 0.132(3) B 2
H H9D2 0.8712 0.7413 0.8844 0.049 Uiso calc U P R 0.132(3) B 2
C C10D 0.6479(19) 0.7699(16) 0.8924(12) 0.041(4) Uiso d . P . 0.132(3) B 2
H H10G 0.6369 0.7387 0.8024 0.049 Uiso calc U P R 0.132(3) B 2
H H10H 0.6196 0.858 0.9287 0.049 Uiso calc U P R 0.132(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 . . 112.81(17) ?
C2A C1A C6A . . 111.96(14) ?
C10A C1A C6A . . 110.63(14) ?
C2A C1A H1A . . 107.0 ?
C10A C1A H1A . . 107.0 ?
C6A C1A H1A . . 107.0 ?
C3A C2A C1A . . 111.34(17) ?
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 . . 111.14(15) ?
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 . . 111.22(18) ?
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 . . 112.94(16) ?
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 . . 113.15(18) ?
C5A C6A C1A . . 110.67(14) ?
C7A C6A C1A . . 111.46(14) ?
C5A C6A H6A . . 107.1 ?
C7A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 109.3(3) ?
C8A C7A H7A1 . . 109.8 ?
C6A C7A H7A1 . . 109.8 ?
C8A C7A H7A2 . . 109.8 ?
C6A C7A H7A2 . . 109.8 ?
H7A1 C7A H7A2 . . 108.3 ?
C7A C8A C9A . . 110.8(3) ?
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 . . 107.8(3) ?
C10A C9A H9A1 . . 110.2 ?
C8A C9A H9A1 . . 110.2 ?
C10A C9A H9A2 . . 110.2 ?
C8A C9A H9A2 . . 110.2 ?
H9A1 C9A H9A2 . . 108.5 ?
C1A C10A C9A . . 113.7(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 . . 111.7(11) ?
C10C C1C C6C . . 111.2(10) ?
C2C C1C C6C . . 107.7(9) ?
C10C C1C H1C . . 108.7 ?
C2C C1C H1C . . 108.7 ?
C6C C1C H1C . . 108.7 ?
C3C C2C C1C . . 116.2(13) ?
C3C C2C H2C1 . . 108.2 ?
C1C C2C H2C1 . . 108.2 ?
C3C C2C H2C2 . . 108.2 ?
C1C C2C H2C2 . . 108.2 ?
H2C1 C2C H2C2 . . 107.4 ?
C2C C3C C4C . . 108.9(12) ?
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 ?
C5C C4C C3C . . 111.2(11) ?
C5C C4C H4C1 . . 109.4 ?
C3C C4C H4C1 . . 109.4 ?
C5C C4C H4C2 . . 109.4 ?
C3C C4C H4C2 . . 109.4 ?
H4C1 C4C H4C2 . . 108.0 ?
C6C C5C C4C . . 112.6(11) ?
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 . . 111.8(12) ?
C5C C6C C1C . . 111.8(10) ?
C7C C6C C1C . . 108.5(10) ?
C5C C6C H6C . . 108.2 ?
C7C C6C H6C . . 108.2 ?
C1C C6C H6C . . 108.2 ?
C8C C7C C6C . . 122.0(17) ?
C8C C7C H7C1 . . 106.8 ?
C6C C7C H7C1 . . 106.8 ?
C8C C7C H7C2 . . 106.8 ?
C6C C7C H7C2 . . 106.8 ?
H7C1 C7C H7C2 . . 106.7 ?
C7C C8C C9C . . 125.(2) ?
C7C C8C H8C1 . . 106.0 ?
C9C C8C H8C1 . . 106.0 ?
C7C C8C H8C2 . . 106.0 ?
C9C C8C H8C2 . . 106.0 ?
H8C1 C8C H8C2 . . 106.3 ?
C10C C9C C8C . . 114.1(15) ?
C10C C9C H9C1 . . 108.7 ?
C8C C9C H9C1 . . 108.7 ?
C10C C9C H9C2 . . 108.7 ?
C8C C9C H9C2 . . 108.7 ?
H9C1 C9C H9C2 . . 107.6 ?
C9C C10C C1C . . 108.6(12) ?
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 . . 112.96(16) ?
C2B C1B C6B . . 111.90(14) ?
C10B C1B C6B . . 110.72(14) ?
C2B C1B H1B . . 107.0 ?
C10B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.43(17) ?
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 ?
C4B C3B C2B . . 111.20(15) ?
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 . . 111.17(18) ?
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 . . 113.01(15) ?
C4B C5B H5B1 . . 109.0 ?
C6B C5B H5B1 . . 109.0 ?
C4B C5B H5B2 . . 109.0 ?
C6B C5B H5B2 . . 109.0 ?
H5B1 C5B H5B2 . . 107.8 ?
C7B C6B C5B . . 113.22(17) ?
C7B C6B C1B . . 111.55(14) ?
C5B C6B C1B . . 110.70(14) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 109.1(3) ?
C8B C7B H7B1 . . 109.9 ?
C6B C7B H7B1 . . 109.9 ?
C8B C7B H7B2 . . 109.9 ?
C6B C7B H7B2 . . 109.9 ?
H7B1 C7B H7B2 . . 108.3 ?
C7B C8B C9B . . 111.0(3) ?
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 . . 107.8(3) ?
C10B C9B H9B1 . . 110.1 ?
C8B C9B H9B1 . . 110.1 ?
C10B C9B H9B2 . . 110.1 ?
C8B C9B H9B2 . . 110.1 ?
H9B1 C9B H9B2 . . 108.5 ?
C9B C10B C1B . . 113.4(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 ?
C10D C1D C2D . . 112.4(11) ?
C10D C1D C6D . . 110.6(9) ?
C2D C1D C6D . . 107.6(10) ?
C10D C1D H1D . . 108.7 ?
C2D C1D H1D . . 108.7 ?
C6D C1D H1D . . 108.7 ?
C3D C2D C1D . . 115.4(13) ?
C3D C2D H2D1 . . 108.4 ?
C1D C2D H2D1 . . 108.4 ?
C3D C2D H2D2 . . 108.4 ?
C1D C2D H2D2 . . 108.4 ?
H2D1 C2D H2D2 . . 107.5 ?
C2D C3D C4D . . 108.3(12) ?
C2D C3D H3D1 . . 110.0 ?
C4D C3D H3D1 . . 110.0 ?
C2D C3D H3D2 . . 110.0 ?
C4D C3D H3D2 . . 110.0 ?
H3D1 C3D H3D2 . . 108.4 ?
C5D C4D C3D . . 110.3(11) ?
C5D C4D H4D1 . . 109.6 ?
C3D C4D H4D1 . . 109.6 ?
C5D C4D H4D2 . . 109.6 ?
C3D C4D H4D2 . . 109.6 ?
H4D1 C4D H4D2 . . 108.1 ?
C6D C5D C4D . . 111.4(11) ?
C6D C5D H5D1 . . 109.4 ?
C4D C5D H5D1 . . 109.4 ?
C6D C5D H5D2 . . 109.4 ?
C4D C5D H5D2 . . 109.4 ?
H5D1 C5D H5D2 . . 108.0 ?
C5D C6D C1D . . 110.9(9) ?
C5D C6D C7D . . 110.8(11) ?
C1D C6D C7D . . 108.1(10) ?
C5D C6D H6D . . 109.0 ?
C1D C6D H6D . . 109.0 ?
C7D C6D H6D . . 109.0 ?
C8D C7D C6D . . 123.2(17) ?
C8D C7D H7D1 . . 106.5 ?
C6D C7D H7D1 . . 106.5 ?
C8D C7D H7D2 . . 106.5 ?
C6D C7D H7D2 . . 106.5 ?
H7D1 C7D H7D2 . . 106.5 ?
C7D C8D C9D . . 125.(2) ?
C7D C8D H8D1 . . 106.1 ?
C9D C8D H8D1 . . 106.1 ?
C7D C8D H8D2 . . 106.1 ?
C9D C8D H8D2 . . 106.1 ?
H8D1 C8D H8D2 . . 106.3 ?
C10D C9D C8D . . 113.9(14) ?
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 . . 108.8(11) ?
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(3) ?
C1A C10A . 1.528(3) ?
C1A C6A . 1.540(2) ?
C1A H1A . 1.0 ?
C2A C3A . 1.523(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.526(3) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.522(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.526(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.527(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.519(6) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.544(5) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.532(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C10C . 1.488(19) ?
C1C C2C . 1.545(18) ?
C1C C6C . 1.548(15) ?
C1C H1C . 1.0 ?
C2C C3C . 1.49(2) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.54(2) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.509(17) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.489(18) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.537(19) ?
C6C H6C . 1.0 ?
C7C C8C . 1.16(3) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.60(3) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.44(2) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C2B . 1.527(3) ?
C1B C10B . 1.534(3) ?
C1B C6B . 1.539(2) ?
C1B H1B . 1.0 ?
C2B C3B . 1.524(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.522(3) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.525(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.526(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.525(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.524(6) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.534(6) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.532(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C10D . 1.511(17) ?
C1D C2D . 1.536(18) ?
C1D C6D . 1.559(15) ?
C1D H1D . 1.0 ?
C2D C3D . 1.50(2) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.55(2) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.517(17) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.491(17) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.576(19) ?
C6D H6D . 1.0 ?
C7D C8D . 1.10(3) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.65(3) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.43(2) ?
C9D H9D1 . 0.99 ?
C9D H9D2 . 0.99 ?
C10D H10G . 0.99 ?
C10D H10H . 0.99 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -179.11(17) ?
C6A C1A C2A C3A . . . . 55.3(2) ?
C1A C2A C3A C4A . . . . -56.1(3) ?
C2A C3A C4A C5A . . . . 55.3(3) ?
C3A C4A C5A C6A . . . . -54.4(3) ?
C4A C5A C6A C7A . . . . -73.1(2) ?
C4A C5A C6A C1A . . . . 52.9(2) ?
C2A C1A C6A C5A . . . . -53.07(19) ?
C10A C1A C6A C5A . . . . -179.83(17) ?
C2A C1A C6A C7A . . . . 73.8(2) ?
C10A C1A C6A C7A . . . . -53.0(2) ?
C5A C6A C7A C8A . . . . -176.5(2) ?
C1A C6A C7A C8A . . . . 58.0(3) ?
C6A C7A C8A C9A . . . . -62.1(4) ?
C7A C8A C9A C10A . . . . 59.9(5) ?
C2A C1A C10A C9A . . . . -73.4(2) ?
C6A C1A C10A C9A . . . . 52.9(3) ?
C8A C9A C10A C1A . . . . -55.6(4) ?
C10C C1C C2C C3C . . . . -68.6(17) ?
C6C C1C C2C C3C . . . . 53.7(16) ?
C1C C2C C3C C4C . . . . -55.(2) ?
C2C C3C C4C C5C . . . . 53.9(19) ?
C3C C4C C5C C6C . . . . -57.4(17) ?
C4C C5C C6C C7C . . . . 179.3(12) ?
C4C C5C C6C C1C . . . . 57.4(15) ?
C10C C1C C6C C5C . . . . 70.1(13) ?
C2C C1C C6C C5C . . . . -52.6(14) ?
C10C C1C C6C C7C . . . . -53.7(13) ?
C2C C1C C6C C7C . . . . -176.4(12) ?
C5C C6C C7C C8C . . . . -106.(2) ?
C1C C6C C7C C8C . . . . 18.(2) ?
C6C C7C C8C C9C . . . . 8.(3) ?
C7C C8C C9C C10C . . . . 1.(3) ?
C8C C9C C10C C1C . . . . -35.5(19) ?
C2C C1C C10C C9C . . . . -177.1(12) ?
C6C C1C C10C C9C . . . . 62.5(14) ?
C10B C1B C2B C3B . . . . -179.11(17) ?
C6B C1B C2B C3B . . . . 55.1(2) ?
C1B C2B C3B C4B . . . . -56.0(3) ?
C2B C3B C4B C5B . . . . 55.2(3) ?
C3B C4B C5B C6B . . . . -54.4(3) ?
C4B C5B C6B C7B . . . . -73.2(2) ?
C4B C5B C6B C1B . . . . 52.9(2) ?
C2B C1B C6B C7B . . . . 74.1(2) ?
C10B C1B C6B C7B . . . . -52.9(2) ?
C2B C1B C6B C5B . . . . -52.96(19) ?
C10B C1B C6B C5B . . . . -179.93(16) ?
C5B C6B C7B C8B . . . . -176.7(2) ?
C1B C6B C7B C8B . . . . 57.7(3) ?
C6B C7B C8B C9B . . . . -62.2(4) ?
C7B C8B C9B C10B . . . . 60.4(5) ?
C8B C9B C10B C1B . . . . -55.8(4) ?
C2B C1B C10B C9B . . . . -73.6(2) ?
C6B C1B C10B C9B . . . . 52.8(3) ?
C10D C1D C2D C3D . . . . -66.8(17) ?
C6D C1D C2D C3D . . . . 55.2(16) ?
C1D C2D C3D C4D . . . . -56.3(19) ?
C2D C3D C4D C5D . . . . 56.1(18) ?
C3D C4D C5D C6D . . . . -60.1(16) ?
C4D C5D C6D C1D . . . . 59.6(14) ?
C4D C5D C6D C7D . . . . 179.6(11) ?
C10D C1D C6D C5D . . . . 68.5(13) ?
C2D C1D C6D C5D . . . . -54.6(13) ?
C10D C1D C6D C7D . . . . -53.1(12) ?
C2D C1D C6D C7D . . . . -176.2(11) ?
C5D C6D C7D C8D . . . . -104.(2) ?
C1D C6D C7D C8D . . . . 17.(2) ?
C6D C7D C8D C9D . . . . 9.(4) ?
C7D C8D C9D C10D . . . . 0.(3) ?
C8D C9D C10D C1D . . . . -36.1(18) ?
C2D C1D C10D C9D . . . . -176.9(12) ?
C6D C1D C10D C9D . . . . 62.8(13) ?
