#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248492.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_7248492
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                112.6404(11)
_cell_angle_beta                 90.0236(12)
_cell_angle_gamma                112.7497(12)
_cell_formula_units_Z            4
_cell_length_a                   8.2858(4)
_cell_length_b                   10.6794(3)
_cell_length_c                   11.9757(5)
_cell_measurement_reflns_used    4377
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      25.3304
_cell_measurement_theta_min      2.7077
_cell_volume                     887.97(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      200.(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  0.0177
_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            10904
_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    0.057
_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    1.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylincrical
_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         0.145
_refine_diff_density_min         -0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0519
_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)+(0.0506P)²+0.2242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                2249
_reflns_number_total             2944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           c_Dec_k180K_200K_hu_aP
_cod_depositor_comments
'Adding full bibliography for 7248441--7248493.cif.'
_cod_database_code               7248492
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 0.7419(2) 0.2032(2) 0.56622(16) 0.0442(5) Uani d . P . 0.845(3) A 1
H H1A 0.6352 0.1361 0.5866 0.053 Uiso calc U P R 0.845(3) A 1
C C2A 0.7651(3) 0.3631(3) 0.64160(17) 0.0524(6) Uani d . P . 0.845(3) A 1
H H2A1 0.7809 0.3849 0.7301 0.063 Uiso calc U P R 0.845(3) A 1
H H2A2 0.8736 0.4332 0.627 0.063 Uiso calc U P R 0.845(3) A 1
C C3A 0.6059(4) 0.3870(3) 0.6082(2) 0.0629(6) Uani d . P . 0.845(3) A 1
H H3A1 0.6281 0.493 0.6553 0.075 Uiso calc U P R 0.845(3) A 1
H H3A2 0.4997 0.3247 0.6311 0.075 Uiso calc U P R 0.845(3) A 1
C C4A 0.5701(4) 0.3464(3) 0.47100(19) 0.0625(6) Uani d . P . 0.845(3) A 1
H H4A1 0.461 0.3564 0.4511 0.075 Uiso calc U P R 0.845(3) A 1
H H4A2 0.6703 0.4167 0.4499 0.075 Uiso calc U P R 0.845(3) A 1
C C5A 0.5477(4) 0.1872(2) 0.3947(2) 0.0554(6) Uani d . P . 0.845(3) A 1
H H5A1 0.5339 0.1673 0.3066 0.066 Uiso calc U P R 0.845(3) A 1
H H5A2 0.4375 0.1167 0.4075 0.066 Uiso calc U P R 0.845(3) A 1
C C6A 0.7041(2) 0.1582(2) 0.42711(16) 0.0456(5) Uani d . P . 0.845(3) A 1
H H6A 0.6679 0.048 0.385 0.055 Uiso calc U P R 0.845(3) A 1
C C7A 0.8705(4) 0.2328(3) 0.38132(19) 0.0617(7) Uani d . P . 0.845(3) A 1
H H7A1 0.8431 0.2007 0.2916 0.074 Uiso calc U P R 0.845(3) A 1
H H7A2 0.9129 0.3427 0.4222 0.074 Uiso calc U P R 0.845(3) A 1
C C8A 1.0138(6) 0.1883(7) 0.4102(4) 0.106(2) Uani d . P . 0.845(3) A 1
H H8A1 1.1197 0.2303 0.3758 0.128 Uiso calc U P R 0.845(3) A 1
H H8A2 0.9692 0.0781 0.3716 0.128 Uiso calc U P R 0.845(3) A 1
C C9A 1.0662(4) 0.2468(5) 0.5511(3) 0.0744(9) Uani d . P . 0.845(3) A 1
H H9A1 1.1609 0.2192 0.5698 0.089 Uiso calc U P R 0.845(3) A 1
H H9A2 1.111 0.357 0.5907 0.089 Uiso calc U P R 0.845(3) A 1
C C10A 0.8993(3) 0.1749(4) 0.5988(2) 0.0594(6) Uani d . P . 0.845(3) A 1
H H10A 0.8637 0.0657 0.5643 0.071 Uiso calc U P R 0.845(3) A 1
H H10B 0.9282 0.2141 0.6893 0.071 Uiso calc U P R 0.845(3) A 1
C C1C 0.8760(12) 0.3572(10) 0.5806(8) 0.040(2) Uiso d . P . 0.155(3) A 2
H H1C 0.996 0.443 0.6126 0.048 Uiso calc U P R 0.155(3) A 2
C C2C 0.741(2) 0.4127(18) 0.6392(14) 0.055(4) Uiso d . P . 0.155(3) A 2
H H2C1 0.7606 0.5054 0.6297 0.066 Uiso calc U P R 0.155(3) A 2
H H2C2 0.7627 0.4391 0.7283 0.066 Uiso calc U P R 0.155(3) A 2
C C3C 0.5467(17) 0.3035(18) 0.5877(12) 0.060(4) Uiso d . P . 0.155(3) A 2
H H3C1 0.4681 0.3516 0.6266 0.072 Uiso calc U P R 0.155(3) A 2
H H3C2 0.5196 0.2146 0.605 0.072 Uiso calc U P R 0.155(3) A 2
C C4C 0.5157(17) 0.257(2) 0.4493(13) 0.054(3) Uiso d . P . 0.155(3) A 2
H H4C1 0.3927 0.18 0.4133 0.065 Uiso calc U P R 0.155(3) A 2
H H4C2 0.5296 0.3446 0.4333 0.065 Uiso calc U P R 0.155(3) A 2
C C5C 0.6458(18) 0.1952(14) 0.3883(11) 0.046(3) Uiso d . P . 0.155(3) A 2
H H5C1 0.6269 0.1042 0.4004 0.056 Uiso calc U P R 0.155(3) A 2
H H5C2 0.6224 0.1666 0.2989 0.056 Uiso calc U P R 0.155(3) A 2
C C6C 0.8341(13) 0.3064(12) 0.4396(10) 0.044(3) Uiso d . P . 0.155(3) A 2
H H6C 0.8527 0.3959 0.4238 0.052 Uiso calc U P R 0.155(3) A 2
C C7C 0.962(2) 0.2421(17) 0.3776(14) 0.056(4) Uiso d . P . 0.155(3) A 2
H H7C1 0.8921 0.1534 0.3011 0.068 Uiso calc U P R 0.155(3) A 2
H H7C2 1.0478 0.317 0.3525 0.068 Uiso calc U P R 0.155(3) A 2
C C8C 1.046(3) 0.206(2) 0.428(2) 0.047(4) Uiso d . P . 0.155(3) A 2
H H8C1 1.1722 0.2745 0.4387 0.056 Uiso calc U P R 0.155(3) A 2
H H8C2 1.033 0.1057 0.3691 0.056 Uiso calc U P R 0.155(3) A 2
C C9C 1.022(2) 0.1949(18) 0.5545(15) 0.048(4) Uiso d . P . 0.155(3) A 2
H H9C1 0.9958 0.0914 0.5426 0.057 Uiso calc U P R 0.155(3) A 2
H H9C2 1.1359 0.2618 0.6128 0.057 Uiso calc U P R 0.155(3) A 2
C C10C 0.8816(19) 0.2342(16) 0.6096(12) 0.051(4) Uiso d . P . 0.155(3) A 2
H H10E 0.9056 0.2676 0.6997 0.061 Uiso calc U P R 0.155(3) A 2
H H10F 0.7657 0.1459 0.576 0.061 Uiso calc U P R 0.155(3) A 2
C C1B 0.5389(2) 0.7968(2) 0.93381(16) 0.0441(5) Uani d . P . 0.847(3) B 1
H H1B 0.4989 0.864 0.9136 0.053 Uiso calc U P R 0.847(3) B 1
C C2B 0.4024(4) 0.6371(3) 0.85845(17) 0.0525(6) Uani d . P . 0.847(3) B 1
H H2B1 0.4409 0.5668 0.8729 0.063 Uiso calc U P R 0.847(3) B 1
H H2B2 0.3961 0.6154 0.77 0.063 Uiso calc U P R 0.847(3) B 1
C C3B 0.2186(3) 0.6129(4) 0.8920(2) 0.0633(7) Uani d . P . 0.847(3) B 1
H H3B1 0.1742 0.675 0.869 0.076 Uiso calc U P R 0.847(3) B 1
H H3B2 0.1353 0.5068 0.8451 0.076 Uiso calc U P R 0.847(3) B 1
C C4B 0.2237(3) 0.6537(3) 1.02901(19) 0.0623(6) Uani d . P . 0.847(3) B 1
H H4B1 0.1048 0.6443 1.0491 0.075 Uiso calc U P R 0.847(3) B 1
H H4B2 0.2532 0.5832 1.0501 0.075 Uiso calc U P R 0.847(3) B 1
C C5B 0.3607(4) 0.8126(2) 1.1053(2) 0.0550(6) Uani d . P . 0.847(3) B 1
H H5B1 0.3672 0.8322 1.1933 0.066 Uiso calc U P R 0.847(3) B 1
H H5B2 0.321 0.8834 1.093 0.066 Uiso calc U P R 0.847(3) B 1
C C6B 0.5458(3) 0.8415(2) 1.07258(16) 0.0451(5) Uani d . P . 0.847(3) B 1
H H6B 0.6194 0.9518 1.1147 0.054 Uiso calc U P R 0.847(3) B 1
C C7B 0.6383(4) 0.7672(3) 1.11837(19) 0.0609(6) Uani d . P . 0.847(3) B 1
H H7B1 0.571 0.6572 1.0779 0.073 Uiso calc U P R 0.847(3) B 1
H H7B2 0.644 0.7998 1.2082 0.073 Uiso calc U P R 0.847(3) B 1
C C8B 0.8265(9) 0.8120(8) 1.0881(6) 0.111(3) Uani d . P . 0.847(3) B 1
H H8B1 0.8914 0.7706 1.1226 0.133 Uiso calc U P R 0.847(3) B 1
H H8B2 0.8915 0.9222 1.1263 0.133 Uiso calc U P R 0.847(3) B 1
C C9B 0.8196(4) 0.7534(5) 0.9487(3) 0.0742(9) Uani d . P . 0.847(3) B 1
H H9B1 0.9414 0.7804 0.9296 0.089 Uiso calc U P R 0.847(3) B 1
H H9B2 0.7541 0.6432 0.9094 0.089 Uiso calc U P R 0.847(3) B 1
C C10B 0.7245(4) 0.8253(3) 0.9010(2) 0.0605(6) Uani d . P . 0.847(3) B 1
H H10C 0.7141 0.7859 0.8105 0.073 Uiso calc U P R 0.847(3) B 1
H H10D 0.7978 0.9344 0.9354 0.073 Uiso calc U P R 0.847(3) B 1
C C1D 0.5193(12) 0.6435(11) 0.9206(9) 0.041(3) Uiso d . P . 0.153(3) B 2
H H1D 0.5538 0.5577 0.8883 0.05 Uiso calc U P R 0.153(3) B 2
C C2D 0.328(2) 0.5889(17) 0.8602(14) 0.054(4) Uiso d . P . 0.153(3) B 2
H H2D1 0.3256 0.565 0.7716 0.064 Uiso calc U P R 0.153(3) B 2
H H2D2 0.2544 0.4949 0.8675 0.064 Uiso calc U P R 0.153(3) B 2
C C3D 0.2437(18) 0.6959(18) 0.9119(12) 0.056(4) Uiso d . P . 0.153(3) B 2
H H3D1 0.1169 0.6471 0.8733 0.067 Uiso calc U P R 0.153(3) B 2
H H3D2 0.3039 0.7845 0.8941 0.067 Uiso calc U P R 0.153(3) B 2
C C4D 0.2594(19) 0.7438(19) 1.0503(13) 0.049(3) Uiso d . P . 0.153(3) B 2
H H4D1 0.1863 0.6568 1.0671 0.059 Uiso calc U P R 0.153(3) B 2
H H4D2 0.2129 0.8208 1.0856 0.059 Uiso calc U P R 0.153(3) B 2
C C5D 0.4524(19) 0.8069(13) 1.1119(11) 0.043(3) Uiso d . P . 0.153(3) B 2
H H5D1 0.5246 0.897 1.0988 0.052 Uiso calc U P R 0.153(3) B 2
H H5D2 0.4582 0.8367 1.2015 0.052 Uiso calc U P R 0.153(3) B 2
C C6D 0.5270(14) 0.6933(12) 1.0605(10) 0.045(3) Uiso d . P . 0.153(3) B 2
H H6D 0.4563 0.6042 1.077 0.054 Uiso calc U P R 0.153(3) B 2
C C7D 0.725(2) 0.7597(16) 1.1222(13) 0.052(3) Uiso d . P . 0.153(3) B 2
H H7D1 0.7421 0.8465 1.1999 0.063 Uiso calc U P R 0.153(3) B 2
H H7D2 0.7369 0.6838 1.1454 0.063 Uiso calc U P R 0.153(3) B 2
C C8D 0.838(3) 0.797(2) 1.078(2) 0.045(4) Uiso d . P . 0.153(3) B 2
H H8D1 0.8983 0.7304 1.0698 0.054 Uiso calc U P R 0.153(3) B 2
H H8D2 0.9201 0.8973 1.1389 0.054 Uiso calc U P R 0.153(3) B 2
C C9D 0.827(2) 0.8087(18) 0.9454(15) 0.050(4) Uiso d . P . 0.153(3) B 2
H H9D1 0.9033 0.9124 0.9576 0.06 Uiso calc U P R 0.153(3) B 2
H H9D2 0.8748 0.7422 0.8875 0.06 Uiso calc U P R 0.153(3) B 2
C C10D 0.6485(18) 0.7685(16) 0.8917(12) 0.049(4) Uiso d . P . 0.153(3) B 2
H H10G 0.6386 0.7354 0.8016 0.059 Uiso calc U P R 0.153(3) B 2
H H10H 0.6199 0.8564 0.9256 0.059 Uiso calc U P R 0.153(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 . . 112.80(19) ?
C2A C1A C6A . . 112.00(15) ?
C10A C1A C6A . . 110.59(15) ?
C2A C1A H1A . . 107.0 ?
C10A C1A H1A . . 107.0 ?
C6A C1A H1A . . 107.0 ?
C3A C2A C1A . . 111.50(19) ?
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 . . 111.25(17) ?
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 ?
C4A C5A C6A . . 112.96(17) ?
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 ?
C7A C6A C5A . . 113.0(2) ?
C7A C6A C1A . . 111.55(15) ?
C5A C6A C1A . . 110.58(16) ?
C7A C6A H6A . . 107.1 ?
C5A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 108.8(3) ?
C8A C7A H7A1 . . 109.9 ?
C6A C7A H7A1 . . 109.9 ?
C8A C7A H7A2 . . 109.9 ?
C6A C7A H7A2 . . 109.9 ?
H7A1 C7A H7A2 . . 108.3 ?
C7A C8A C9A . . 110.4(4) ?
C7A C8A H8A1 . . 109.6 ?
C9A C8A H8A1 . . 109.6 ?
C7A C8A H8A2 . . 109.6 ?
C9A C8A H8A2 . . 109.6 ?
H8A1 C8A H8A2 . . 108.1 ?
C10A C9A C8A . . 107.3(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 . . 113.1(10) ?
C10C C1C C6C . . 111.0(9) ?
C2C C1C C6C . . 108.4(9) ?
C10C C1C H1C . . 108.0 ?
C2C C1C H1C . . 108.0 ?
C6C C1C H1C . . 108.0 ?
C1C C2C C3C . . 115.6(12) ?
C1C C2C H2C1 . . 108.4 ?
C3C C2C H2C1 . . 108.4 ?
C1C C2C H2C2 . . 108.4 ?
C3C C2C H2C2 . . 108.4 ?
H2C1 C2C H2C2 . . 107.4 ?
C2C C3C C4C . . 108.2(11) ?
C2C C3C H3C1 . . 110.1 ?
C4C C3C H3C1 . . 110.1 ?
C2C C3C H3C2 . . 110.1 ?
C4C C3C H3C2 . . 110.1 ?
H3C1 C3C H3C2 . . 108.4 ?
C5C C4C C3C . . 111.3(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 . . 111.8(10) ?
C6C C5C H5C1 . . 109.3 ?
C4C C5C H5C1 . . 109.3 ?
C6C C5C H5C2 . . 109.3 ?
C4C C5C H5C2 . . 109.3 ?
H5C1 C5C H5C2 . . 107.9 ?
C5C C6C C7C . . 111.0(11) ?
C5C C6C C1C . . 111.1(9) ?
C7C C6C C1C . . 109.5(9) ?
C5C C6C H6C . . 108.4 ?
C7C C6C H6C . . 108.4 ?
C1C C6C H6C . . 108.4 ?
C8C C7C C6C . . 121.8(16) ?
C8C C7C H7C1 . . 106.9 ?
C6C C7C H7C1 . . 106.9 ?
C8C C7C H7C2 . . 106.9 ?
C6C C7C H7C2 . . 106.9 ?
H7C1 C7C H7C2 . . 106.7 ?
C7C C8C C9C . . 126.(2) ?
C7C C8C H8C1 . . 105.9 ?
C9C C8C H8C1 . . 105.9 ?
C7C C8C H8C2 . . 105.9 ?
C9C C8C H8C2 . . 105.9 ?
H8C1 C8C H8C2 . . 106.3 ?
C10C C9C C8C . . 114.5(15) ?
C10C C9C H9C1 . . 108.6 ?
C8C C9C H9C1 . . 108.6 ?
C10C C9C H9C2 . . 108.6 ?
C8C C9C H9C2 . . 108.6 ?
H9C1 C9C H9C2 . . 107.6 ?
C9C C10C C1C . . 108.6(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 . . 112.86(18) ?
C2B C1B C6B . . 111.91(15) ?
C10B C1B C6B . . 110.75(16) ?
C2B C1B H1B . . 107.0 ?
C10B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C1B C2B C3B . . 111.61(19) ?
C1B C2B H2B1 . . 109.3 ?
C3B C2B H2B1 . . 109.3 ?
C1B C2B H2B2 . . 109.3 ?
C3B C2B H2B2 . . 109.3 ?
H2B1 C2B H2B2 . . 108.0 ?
C4B C3B C2B . . 111.23(17) ?
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 ?
C5B C4B C3B . . 111.3(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 . . 113.13(17) ?
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 . . 113.04(19) ?
C7B C6B C1B . . 111.54(15) ?
C5B C6B C1B . . 110.76(16) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C6B C7B C8B . . 108.5(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 . . 107.4(3) ?
C10B C9B H9B1 . . 110.2 ?
C8B C9B H9B1 . . 110.2 ?
C10B C9B H9B2 . . 110.2 ?
C8B C9B H9B2 . . 110.2 ?
H9B1 C9B H9B2 . . 108.5 ?
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 ?
C10D C1D C2D . . 112.1(10) ?
C10D C1D C6D . . 111.2(9) ?
C2D C1D C6D . . 108.7(9) ?
C10D C1D H1D . . 108.2 ?
C2D C1D H1D . . 108.2 ?
C6D C1D H1D . . 108.2 ?
C3D C2D C1D . . 115.7(12) ?
C3D C2D H2D1 . . 108.4 ?
C1D C2D H2D1 . . 108.4 ?
C3D C2D H2D2 . . 108.4 ?
C1D C2D H2D2 . . 108.4 ?
H2D1 C2D H2D2 . . 107.4 ?
C2D C3D C4D . . 109.2(11) ?
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 . . 111.4(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 . . 110.7(10) ?
C6D C5D H5D1 . . 109.5 ?
C4D C5D H5D1 . . 109.5 ?
C6D C5D H5D2 . . 109.5 ?
C4D C5D H5D2 . . 109.5 ?
H5D1 C5D H5D2 . . 108.1 ?
C5D C6D C1D . . 111.0(9) ?
C5D C6D C7D . . 110.3(10) ?
C1D C6D C7D . . 108.3(9) ?
C5D C6D H6D . . 109.1 ?
C1D C6D H6D . . 109.1 ?
C7D C6D H6D . . 109.1 ?
C8D C7D C6D . . 124.1(17) ?
C8D C7D H7D1 . . 106.3 ?
C6D C7D H7D1 . . 106.3 ?
C8D C7D H7D2 . . 106.3 ?
C6D C7D H7D2 . . 106.3 ?
H7D1 C7D H7D2 . . 106.4 ?
C7D C8D C9D . . 125.(2) ?
C7D C8D H8D1 . . 106.0 ?
C9D C8D H8D1 . . 106.0 ?
C7D C8D H8D2 . . 106.0 ?
C9D C8D H8D2 . . 106.0 ?
H8D1 C8D H8D2 . . 106.3 ?
C10D C9D C8D . . 112.8(14) ?
C10D C9D H9D1 . . 109.0 ?
C8D C9D H9D1 . . 109.0 ?
C10D C9D H9D2 . . 109.0 ?
C8D C9D H9D2 . . 109.0 ?
H9D1 C9D H9D2 . . 107.8 ?
C9D C10D C1D . . 109.2(11) ?
C9D C10D H10G . . 109.8 ?
C1D C10D H10G . . 109.8 ?
C9D C10D H10H . . 109.8 ?
C1D C10D H10H . . 109.8 ?
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 . 1.529(3) ?
C1A C6A . 1.540(2) ?
C1A H1A . 1.0 ?
C2A C3A . 1.519(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.525(3) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.523(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.526(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.524(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.523(6) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.550(6) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.532(4) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C10C . 1.499(17) ?
C1C C2C . 1.514(17) ?
C1C C6C . 1.554(14) ?
C1C H1C . 1.0 ?
C2C C3C . 1.52(2) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.525(19) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.520(17) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.493(16) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.522(17) ?
C6C H6C . 1.0 ?
C7C C8C . 1.18(3) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.57(3) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.46(2) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C2B . 1.525(3) ?
C1B C10B . 1.531(3) ?
C1B C6B . 1.537(2) ?
C1B H1B . 1.0 ?
C2B C3B . 1.525(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.523(3) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.522(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.526(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.524(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.532(7) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.533(7) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.530(4) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C10D . 1.516(17) ?
C1D C2D . 1.528(17) ?
C1D C6D . 1.544(14) ?
C1D H1D . 1.0 ?
C2D C3D . 1.50(2) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.523(18) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.529(16) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.497(16) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.560(17) ?
C6D H6D . 1.0 ?
C7D C8D . 1.09(3) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.65(3) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.44(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 . . . . -179.32(19) ?
C6A C1A C2A C3A . . . . 55.1(2) ?
C1A C2A C3A C4A . . . . -55.9(3) ?
C2A C3A C4A C5A . . . . 55.2(3) ?
C3A C4A C5A C6A . . . . -54.4(3) ?
C4A C5A C6A C7A . . . . -72.9(3) ?
C4A C5A C6A C1A . . . . 52.9(3) ?
C2A C1A C6A C7A . . . . 73.7(2) ?
C10A C1A C6A C7A . . . . -53.1(2) ?
C2A C1A C6A C5A . . . . -53.0(2) ?
C10A C1A C6A C5A . . . . -179.73(19) ?
C5A C6A C7A C8A . . . . -176.1(2) ?
C1A C6A C7A C8A . . . . 58.6(3) ?
C6A C7A C8A C9A . . . . -63.2(4) ?
C7A C8A C9A C10A . . . . 60.9(5) ?
C2A C1A C10A C9A . . . . -73.4(3) ?
C6A C1A C10A C9A . . . . 52.9(3) ?
C8A C9A C10A C1A . . . . -56.1(5) ?
C10C C1C C2C C3C . . . . -68.9(15) ?
C6C C1C C2C C3C . . . . 54.6(15) ?
C1C C2C C3C C4C . . . . -55.4(18) ?
C2C C3C C4C C5C . . . . 54.7(17) ?
C3C C4C C5C C6C . . . . -58.7(16) ?
C4C C5C C6C C7C . . . . 179.8(11) ?
C4C C5C C6C C1C . . . . 57.8(14) ?
C10C C1C C6C C5C . . . . 70.8(12) ?
C2C C1C C6C C5C . . . . -54.0(13) ?
C10C C1C C6C C7C . . . . -52.1(12) ?
C2C C1C C6C C7C . . . . -176.9(11) ?
C5C C6C C7C C8C . . . . -106.(2) ?
C1C C6C C7C C8C . . . . 17.(2) ?
C6C C7C C8C C9C . . . . 9.(3) ?
C7C C8C C9C C10C . . . . 0.(3) ?
C8C C9C C10C C1C . . . . -35.1(18) ?
C2C C1C C10C C9C . . . . -177.0(12) ?
C6C C1C C10C C9C . . . . 60.9(13) ?
C10B C1B C2B C3B . . . . -179.25(18) ?
C6B C1B C2B C3B . . . . 55.0(2) ?
C1B C2B C3B C4B . . . . -55.7(3) ?
C2B C3B C4B C5B . . . . 54.7(3) ?
C3B C4B C5B C6B . . . . -54.1(3) ?
C4B C5B C6B C7B . . . . -73.2(3) ?
C4B C5B C6B C1B . . . . 52.8(3) ?
C2B C1B C6B C7B . . . . 74.0(2) ?
C10B C1B C6B C7B . . . . -52.9(2) ?
C2B C1B C6B C5B . . . . -52.9(2) ?
C10B C1B C6B C5B . . . . -179.76(18) ?
C5B C6B C7B C8B . . . . -176.3(3) ?
C1B C6B C7B C8B . . . . 58.1(3) ?
C6B C7B C8B C9B . . . . -63.3(5) ?
C7B C8B C9B C10B . . . . 61.3(6) ?
C8B C9B C10B C1B . . . . -56.3(5) ?
C2B C1B C10B C9B . . . . -73.6(3) ?
C6B C1B C10B C9B . . . . 52.8(3) ?
C10D C1D C2D C3D . . . . -69.8(16) ?
C6D C1D C2D C3D . . . . 53.6(15) ?
C1D C2D C3D C4D . . . . -53.6(17) ?
C2D C3D C4D C5D . . . . 54.4(16) ?
C3D C4D C5D C6D . . . . -59.0(15) ?
C4D C5D C6D C1D . . . . 58.9(13) ?
C4D C5D C6D C7D . . . . 178.9(11) ?
C10D C1D C6D C5D . . . . 69.2(12) ?
C2D C1D C6D C5D . . . . -54.6(13) ?
C10D C1D C6D C7D . . . . -52.0(12) ?
C2D C1D C6D C7D . . . . -175.9(10) ?
C5D C6D C7D C8D . . . . -104.(2) ?
C1D C6D C7D C8D . . . . 18.(2) ?
C6D C7D C8D C9D . . . . 7.(4) ?
C7D C8D C9D C10D . . . . 2.(3) ?
C8D C9D C10D C1D . . . . -35.4(18) ?
C2D C1D C10D C9D . . . . -176.7(12) ?
C6D C1D C10D C9D . . . . 61.4(13) ?
