#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248473.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_7248473
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                113.4349(8)
_cell_angle_beta                 90.0430(9)
_cell_angle_gamma                112.8814(8)
_cell_formula_units_Z            4
_cell_length_a                   8.2827(3)
_cell_length_b                   10.6032(3)
_cell_length_c                   11.9913(4)
_cell_measurement_reflns_used    5789
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      25.3645
_cell_measurement_theta_min      2.7156
_cell_volume                     875.04(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 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0130
_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            10768
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.049
_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         0.158
_refine_diff_density_min         -0.131
_refine_ls_extinction_coef       0.007(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2894
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0422
_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)+(0.0384P)²+0.2768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                2438
_reflns_number_total             2894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           c_Dec_k180K_150K_hu_aP
_cod_depositor_comments
'Adding full bibliography for 7248441--7248493.cif.'
_cod_database_code               7248473
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 0.74489(17) 0.20018(15) 0.56305(11) 0.0284(3) Uani d . P D 0.9711(19) A 1
H H1A 0.6346 0.1321 0.5799 0.034 Uiso calc U P R 0.9711(19) A 1
C C2A 0.77114(19) 0.36315(17) 0.64175(11) 0.0329(3) Uani d U P D 0.9711(19) A 1
H H2A1 0.7834 0.3837 0.7301 0.039 Uiso calc U P R 0.9711(19) A 1
H H2A2 0.8825 0.4343 0.6303 0.039 Uiso calc U P R 0.9711(19) A 1
C C3A 0.6144(2) 0.3902(2) 0.60648(13) 0.0435(4) Uani d . P D 0.9711(19) A 1
H H3A1 0.6377 0.4977 0.656 0.052 Uiso calc U P R 0.9711(19) A 1
H H3A2 0.505 0.3261 0.6255 0.052 Uiso calc U P R 0.9711(19) A 1
C C4A 0.5860(2) 0.35239(19) 0.46899(13) 0.0443(4) Uani d U P D 0.9711(19) A 1
H H4A1 0.4797 0.365 0.4473 0.053 Uiso calc U P R 0.9711(19) A 1
H H4A2 0.6905 0.4239 0.4518 0.053 Uiso calc U P R 0.9711(19) A 1
C C5A 0.5604(2) 0.18999(16) 0.38919(13) 0.0364(4) Uani d U P D 0.9711(19) A 1
H H5A1 0.5509 0.1717 0.3013 0.044 Uiso calc U P R 0.9711(19) A 1
H H5A2 0.4473 0.1185 0.3985 0.044 Uiso calc U P R 0.9711(19) A 1
C C6A 0.71343(17) 0.15778(15) 0.42361(11) 0.0293(3) Uani d . P D 0.9711(19) A 1
H H6A 0.6753 0.0457 0.3788 0.035 Uiso calc U P R 0.9711(19) A 1
C C7A 0.8860(2) 0.23448(17) 0.38314(12) 0.0403(4) Uani d U P D 0.9711(19) A 1
H H7A1 0.863 0.2002 0.2926 0.048 Uiso calc U P R 0.9711(19) A 1
H H7A2 0.9254 0.3458 0.4235 0.048 Uiso calc U P R 0.9711(19) A 1
C C8A 1.0338(2) 0.1968(2) 0.41717(16) 0.0536(5) Uani d U P D 0.9711(19) A 1
H H8A1 1.1447 0.2513 0.3932 0.064 Uiso calc U P R 0.9711(19) A 1
H H8A2 0.9992 0.0865 0.3708 0.064 Uiso calc U P R 0.9711(19) A 1
C C9A 1.0686(2) 0.2420(2) 0.55642(14) 0.0486(4) Uani d . P D 0.9711(19) A 1
H H9A1 1.1589 0.2103 0.5752 0.058 Uiso calc U P R 0.9711(19) A 1
H H9A2 1.1162 0.3538 0.6026 0.058 Uiso calc U P R 0.9711(19) A 1
C C10A 0.8984(2) 0.16825(19) 0.59772(13) 0.0393(4) Uani d . P D 0.9711(19) A 1
H H10A 0.9229 0.2054 0.6886 0.047 Uiso calc U P R 0.9711(19) A 1
H H10B 0.8609 0.0571 0.5599 0.047 Uiso calc U P R 0.9711(19) A 1
C C1C 0.864(3) 0.349(3) 0.5811(19) 0.032(11) Uiso d . P D 0.0289(19) A 2
H H1C 0.9877 0.4287 0.6227 0.038 Uiso calc U P R 0.0289(19) A 2
C C2C 0.729(4) 0.409(3) 0.637(2) 0.022(8) Uiso d U P D 0.0289(19) A 2
H H2C1 0.7451 0.436 0.7267 0.026 Uiso calc U P R 0.0289(19) A 2
H H2C2 0.7522 0.503 0.6275 0.026 Uiso calc U P R 0.0289(19) A 2
C C3C 0.538(4) 0.294(5) 0.576(3) 0.049(14) Uiso d . P D 0.0289(19) A 2
H H3C1 0.4541 0.3389 0.6122 0.059 Uiso calc U P R 0.0289(19) A 2
H H3C2 0.5098 0.2031 0.591 0.059 Uiso calc U P R 0.0289(19) A 2
C C4C 0.516(3) 0.250(5) 0.437(3) 0.026(7) Uiso d U P D 0.0289(19) A 2
H H4C1 0.3937 0.1726 0.3959 0.031 Uiso calc U P R 0.0289(19) A 2
H H4C2 0.5361 0.3403 0.4229 0.031 Uiso calc U P R 0.0289(19) A 2
C C5C 0.650(3) 0.187(4) 0.382(2) 0.021(7) Uiso d U P D 0.0289(19) A 2
H H5C1 0.6317 0.1559 0.2917 0.025 Uiso calc U P R 0.0289(19) A 2
H H5C2 0.6286 0.0961 0.3954 0.025 Uiso calc U P R 0.0289(19) A 2
C C6C 0.843(3) 0.305(3) 0.440(2) 0.039(12) Uiso d . P D 0.0289(19) A 2
H H6C 0.8655 0.3965 0.4262 0.047 Uiso calc U P R 0.0289(19) A 2
C C7C 0.979(4) 0.242(4) 0.386(3) 0.015(7) Uiso d U P D 0.0289(19) A 2
H H7C1 0.9152 0.1374 0.3203 0.019 Uiso calc U P R 0.0289(19) A 2
H H7C2 1.0581 0.3053 0.3489 0.019 Uiso calc U P R 0.0289(19) A 2
C C8C 1.093(4) 0.240(5) 0.485(4) 0.048(9) Uiso d U P D 0.0289(19) A 2
H H8C1 1.1674 0.3453 0.5455 0.057 Uiso calc U P R 0.0289(19) A 2
H H8C2 1.1731 0.1933 0.4455 0.057 Uiso calc U P R 0.0289(19) A 2
C C9C 0.980(7) 0.151(6) 0.553(5) 0.066(19) Uiso d . P D 0.0289(19) A 2
H H9C1 0.9239 0.0413 0.4965 0.08 Uiso calc U P R 0.0289(19) A 2
H H9C2 1.0579 0.1663 0.6242 0.08 Uiso calc U P R 0.0289(19) A 2
C C10C 0.838(5) 0.205(3) 0.597(3) 0.016(9) Uiso d . P D 0.0289(19) A 2
H H10E 0.8402 0.2274 0.6858 0.02 Uiso calc U P R 0.0289(19) A 2
H H10F 0.7196 0.1234 0.5506 0.02 Uiso calc U P R 0.0289(19) A 2
C C1B 0.54475(17) 0.79991(15) 0.93695(11) 0.0284(3) Uani d . P D 0.9723(18) B 1
H H1B 0.5022 0.8682 0.9204 0.034 Uiso calc U P R 0.9723(18) B 1
C C2B 0.40757(19) 0.63665(16) 0.85817(11) 0.0327(3) Uani d . P D 0.9723(18) B 1
H H2B1 0.3986 0.6163 0.7698 0.039 Uiso calc U P R 0.9723(18) B 1
H H2B2 0.4481 0.5653 0.8692 0.039 Uiso calc U P R 0.9723(18) B 1
C C3B 0.22449(19) 0.6095(2) 0.89382(13) 0.0436(4) Uani d . P D 0.9723(18) B 1
H H3B1 0.1407 0.5019 0.8444 0.052 Uiso calc U P R 0.9723(18) B 1
H H3B2 0.1784 0.6734 0.8749 0.052 Uiso calc U P R 0.9723(18) B 1
C C4B 0.23426(19) 0.64715(19) 1.03113(13) 0.0437(4) Uani d U P D 0.9723(18) B 1
H H4B1 0.2677 0.5757 1.0483 0.052 Uiso calc U P R 0.9723(18) B 1
H H4B2 0.1155 0.6346 1.053 0.052 Uiso calc U P R 0.9723(18) B 1
C C5B 0.3710(2) 0.80997(16) 1.11090(13) 0.0361(4) Uani d U P D 0.9723(18) B 1
H H5B1 0.3288 0.8814 1.1016 0.043 Uiso calc U P R 0.9723(18) B 1
H H5B2 0.38 0.8284 1.1988 0.043 Uiso calc U P R 0.9723(18) B 1
C C6B 0.55588(17) 0.84215(15) 1.07629(11) 0.0290(3) Uani d . P D 0.9723(18) B 1
H H6B 0.6293 0.9542 1.1211 0.035 Uiso calc U P R 0.9723(18) B 1
C C7B 0.6527(2) 0.76587(18) 1.11671(12) 0.0408(4) Uani d U P D 0.9723(18) B 1
H H7B1 0.6644 0.8004 1.2073 0.049 Uiso calc U P R 0.9723(18) B 1
H H7B2 0.5813 0.6545 1.0766 0.049 Uiso calc U P R 0.9723(18) B 1
C C8B 0.8378(2) 0.8037(2) 1.08218(15) 0.0532(5) Uani d U P D 0.9723(18) B 1
H H8B1 0.9128 0.9141 1.1284 0.064 Uiso calc U P R 0.9723(18) B 1
H H8B2 0.8949 0.7495 1.1062 0.064 Uiso calc U P R 0.9723(18) B 1
C C9B 0.8268(2) 0.7583(2) 0.94342(15) 0.0483(4) Uani d U P D 0.9723(18) B 1
H H9B1 0.9486 0.79 0.9245 0.058 Uiso calc U P R 0.9723(18) B 1
H H9B2 0.7631 0.6466 0.8974 0.058 Uiso calc U P R 0.9723(18) B 1
C C10B 0.7297(2) 0.83200(18) 0.90209(13) 0.0387(4) Uani d . P D 0.9723(18) B 1
H H10C 0.7169 0.7948 0.8112 0.046 Uiso calc U P R 0.9723(18) B 1
H H10D 0.8028 0.9431 0.9398 0.046 Uiso calc U P R 0.9723(18) B 1
C C1D 0.513(3) 0.643(3) 0.919(2) 0.034(11) Uiso d . P D 0.0277(18) B 2
H H1D 0.5546 0.5609 0.8796 0.041 Uiso calc U P R 0.0277(18) B 2
C C2D 0.316(3) 0.582(4) 0.863(3) 0.031(12) Uiso d . P D 0.0277(18) B 2
H H2D1 0.3021 0.5484 0.7728 0.037 Uiso calc U P R 0.0277(18) B 2
H H2D2 0.2438 0.4932 0.8789 0.037 Uiso calc U P R 0.0277(18) B 2
C C3D 0.246(5) 0.704(5) 0.920(3) 0.039(13) Uiso d . P D 0.0277(18) B 2
H H3D1 0.1188 0.662 0.8842 0.047 Uiso calc U P R 0.0277(18) B 2
H H3D2 0.3136 0.7911 0.9014 0.047 Uiso calc U P R 0.0277(18) B 2
C C4D 0.270(4) 0.755(5) 1.060(3) 0.030(5) Uiso d U P D 0.0277(18) B 2
H H4D1 0.2272 0.8344 1.0984 0.036 Uiso calc U P R 0.0277(18) B 2
H H4D2 0.199 0.6677 1.0778 0.036 Uiso calc U P R 0.0277(18) B 2
C C5D 0.467(5) 0.817(4) 1.115(3) 0.025(5) Uiso d U P D 0.0277(18) B 2
H H5D1 0.4819 0.8535 1.2054 0.03 Uiso calc U P R 0.0277(18) B 2
H H5D2 0.5379 0.9042 1.0968 0.03 Uiso calc U P R 0.0277(18) B 2
C C6D 0.540(3) 0.695(3) 1.061(2) 0.049(14) Uiso d . P D 0.0277(18) B 2
H H6D 0.4696 0.6075 1.0796 0.058 Uiso calc U P R 0.0277(18) B 2
C C7D 0.739(4) 0.758(5) 1.113(3) 0.020(8) Uiso d U P D 0.0277(18) B 2
H H7D1 0.782 0.8652 1.1753 0.025 Uiso calc U P R 0.0277(18) B 2
H H7D2 0.7548 0.6991 1.1555 0.025 Uiso calc U P R 0.0277(18) B 2
C C8D 0.849(4) 0.749(6) 1.011(4) 0.062(10) Uiso d U P D 0.0277(18) B 2
H H8D1 0.8132 0.6413 0.9534 0.074 Uiso calc U P R 0.0277(18) B 2
H H8D2 0.9765 0.7937 1.0476 0.074 Uiso calc U P R 0.0277(18) B 2
C C9D 0.824(4) 0.833(5) 0.939(4) 0.035(9) Uiso d U P D 0.0277(18) B 2
H H9D1 0.8804 0.9434 0.9919 0.042 Uiso calc U P R 0.0277(18) B 2
H H9D2 0.8834 0.8121 0.8661 0.042 Uiso calc U P R 0.0277(18) B 2
C C10D 0.628(4) 0.781(4) 0.896(3) 0.013(9) Uiso d . P D 0.0277(18) B 2
H H10G 0.6056 0.7552 0.807 0.016 Uiso calc U P R 0.0277(18) B 2
H H10H 0.5944 0.8657 0.9416 0.016 Uiso calc U P R 0.0277(18) 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 . . 112.64(11) ?
C2A C1A C6A . . 111.95(11) ?
C10A C1A C6A . . 110.71(10) ?
C2A C1A H1A . . 107.1 ?
C10A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C3A C2A C1A . . 111.25(12) ?
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 . . 110.87(11) ?
C2A C3A H3A1 . . 109.5 ?
C4A C3A H3A1 . . 109.5 ?
C2A C3A H3A2 . . 109.5 ?
C4A C3A H3A2 . . 109.5 ?
H3A1 C3A H3A2 . . 108.1 ?
C5A C4A C3A . . 111.23(12) ?
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 . . 112.62(11) ?
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 ?
C5A C6A C7A . . 113.18(12) ?
C5A C6A C1A . . 110.64(11) ?
C7A C6A C1A . . 111.37(10) ?
C5A C6A H6A . . 107.1 ?
C7A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 111.35(13) ?
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 . . 111.10(12) ?
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 ?
C10A C9A C8A . . 110.73(12) ?
C10A C9A H9A1 . . 109.5 ?
C8A C9A H9A1 . . 109.5 ?
C10A C9A H9A2 . . 109.5 ?
C8A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 108.1 ?
C9A C10A C1A . . 113.44(13) ?
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 ?
C2C C1C C10C . . 111.2(13) ?
C2C C1C C6C . . 110.8(11) ?
C10C C1C C6C . . 107.2(12) ?
C2C C1C H1C . . 109.2 ?
C10C C1C H1C . . 109.2 ?
C6C C1C H1C . . 109.2 ?
C3C C2C C1C . . 112.2(13) ?
C3C C2C H2C1 . . 109.2 ?
C1C C2C H2C1 . . 109.2 ?
C3C C2C H2C2 . . 109.2 ?
C1C C2C H2C2 . . 109.2 ?
H2C1 C2C H2C2 . . 107.9 ?
C2C C3C C4C . . 108.6(14) ?
C2C C3C H3C1 . . 110.0 ?
C4C C3C H3C1 . . 110.0 ?
C2C C3C H3C2 . . 110.0 ?
C4C C3C H3C2 . . 110.0 ?
H3C1 C3C H3C2 . . 108.4 ?
C5C C4C C3C . . 110.4(14) ?
C5C C4C H4C1 . . 109.6 ?
C3C C4C H4C1 . . 109.6 ?
C5C C4C H4C2 . . 109.6 ?
C3C C4C H4C2 . . 109.6 ?
H4C1 C4C H4C2 . . 108.1 ?
C4C C5C C6C . . 111.9(14) ?
C4C C5C H5C1 . . 109.2 ?
C6C C5C H5C1 . . 109.2 ?
C4C C5C H5C2 . . 109.2 ?
C6C C5C H5C2 . . 109.2 ?
H5C1 C5C H5C2 . . 107.9 ?
C5C C6C C7C . . 112.4(14) ?
C5C C6C C1C . . 106.9(12) ?
C7C C6C C1C . . 109.4(11) ?
C5C C6C H6C . . 109.4 ?
C7C C6C H6C . . 109.4 ?
C1C C6C H6C . . 109.4 ?
C8C C7C C6C . . 111.9(13) ?
C8C C7C H7C1 . . 109.2 ?
C6C C7C H7C1 . . 109.2 ?
C8C C7C H7C2 . . 109.2 ?
C6C C7C H7C2 . . 109.2 ?
H7C1 C7C H7C2 . . 107.9 ?
C7C C8C C9C . . 112.7(15) ?
C7C C8C H8C1 . . 109.1 ?
C9C C8C H8C1 . . 109.1 ?
C7C C8C H8C2 . . 109.1 ?
C9C C8C H8C2 . . 109.1 ?
H8C1 C8C H8C2 . . 107.8 ?
C10C C9C C8C . . 109.7(12) ?
C10C C9C H9C1 . . 109.7 ?
C8C C9C H9C1 . . 109.7 ?
C10C C9C H9C2 . . 109.7 ?
C8C C9C H9C2 . . 109.7 ?
H9C1 C9C H9C2 . . 108.2 ?
C9C C10C C1C . . 112.2(12) ?
C9C C10C H10E . . 109.2 ?
C1C C10C H10E . . 109.2 ?
C9C C10C H10F . . 109.2 ?
C1C C10C H10F . . 109.2 ?
H10E C10C H10F . . 107.9 ?
C10B C1B C2B . . 112.88(11) ?
C10B C1B C6B . . 110.79(11) ?
C2B C1B C6B . . 111.85(10) ?
C10B C1B H1B . . 107.0 ?
C2B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.48(11) ?
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 ?
C2B C3B C4B . . 110.99(11) ?
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 ?
C3B C4B C5B . . 111.14(12) ?
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 ?
C6B C5B C4B . . 112.67(11) ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.8 ?
C5B C6B C7B . . 113.28(12) ?
C5B C6B C1B . . 110.70(11) ?
C7B C6B C1B . . 111.39(11) ?
C5B C6B H6B . . 107.0 ?
C7B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 111.27(13) ?
C8B C7B H7B1 . . 109.4 ?
C6B C7B H7B1 . . 109.4 ?
C8B C7B H7B2 . . 109.4 ?
C6B C7B H7B2 . . 109.4 ?
H7B1 C7B H7B2 . . 108.0 ?
C9B C8B C7B . . 111.21(12) ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
C10B C9B C8B . . 110.72(13) ?
C10B C9B H9B1 . . 109.5 ?
C8B C9B H9B1 . . 109.5 ?
C10B C9B H9B2 . . 109.5 ?
C8B C9B H9B2 . . 109.5 ?
H9B1 C9B H9B2 . . 108.1 ?
C9B C10B C1B . . 113.35(13) ?
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 . . 110.6(13) ?
C2D C1D C6D . . 111.0(12) ?
C10D C1D C6D . . 106.9(12) ?
C2D C1D H1D . . 109.4 ?
C10D C1D H1D . . 109.4 ?
C6D C1D H1D . . 109.4 ?
C3D C2D C1D . . 111.3(13) ?
C3D C2D H2D1 . . 109.4 ?
C1D C2D H2D1 . . 109.4 ?
C3D C2D H2D2 . . 109.4 ?
C1D C2D H2D2 . . 109.4 ?
H2D1 C2D H2D2 . . 108.0 ?
C2D C3D C4D . . 108.3(14) ?
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 . . 110.0(14) ?
C5D C4D H4D1 . . 109.7 ?
C3D C4D H4D1 . . 109.7 ?
C5D C4D H4D2 . . 109.7 ?
C3D C4D H4D2 . . 109.7 ?
H4D1 C4D H4D2 . . 108.2 ?
C4D C5D C6D . . 111.8(14) ?
C4D C5D H5D1 . . 109.3 ?
C6D C5D H5D1 . . 109.3 ?
C4D C5D H5D2 . . 109.3 ?
C6D C5D H5D2 . . 109.3 ?
H5D1 C5D H5D2 . . 107.9 ?
C5D C6D C7D . . 112.1(15) ?
C5D C6D C1D . . 106.7(12) ?
C7D C6D C1D . . 109.5(11) ?
C5D C6D H6D . . 109.5 ?
C7D C6D H6D . . 109.5 ?
C1D C6D H6D . . 109.5 ?
C8D C7D C6D . . 111.1(13) ?
C8D C7D H7D1 . . 109.4 ?
C6D C7D H7D1 . . 109.4 ?
C8D C7D H7D2 . . 109.4 ?
C6D C7D H7D2 . . 109.4 ?
H7D1 C7D H7D2 . . 108.0 ?
C7D C8D C9D . . 112.0(15) ?
C7D C8D H8D1 . . 109.2 ?
C9D C8D H8D1 . . 109.2 ?
C7D C8D H8D2 . . 109.2 ?
C9D C8D H8D2 . . 109.2 ?
H8D1 C8D H8D2 . . 107.9 ?
C10D C9D C8D . . 110.3(13) ?
C10D C9D H9D1 . . 109.6 ?
C8D C9D H9D1 . . 109.6 ?
C10D C9D H9D2 . . 109.6 ?
C8D C9D H9D2 . . 109.6 ?
H9D1 C9D H9D2 . . 108.1 ?
C9D C10D C1D . . 111.2(12) ?
C9D C10D H10G . . 109.4 ?
C1D C10D H10G . . 109.4 ?
C9D C10D H10H . . 109.4 ?
C1D C10D H10H . . 109.4 ?
H10G C10D H10H . . 108.0 ?
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 . 1.5279(19) ?
C1A C10A . 1.5328(19) ?
C1A C6A . 1.5415(17) ?
C1A H1A . 1.0 ?
C2A C3A . 1.526(2) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.5281(19) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.527(2) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.530(2) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.534(2) ?
C6A H6A . 1.0 ?
C7A C8A . 1.528(2) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.535(2) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.515(2) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C2C . 1.530(10) ?
C1C C10C . 1.540(10) ?
C1C C6C . 1.556(10) ?
C1C H1C . 1.0 ?
C2C C3C . 1.525(11) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.532(10) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.527(10) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.535(10) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.539(10) ?
C6C H6C . 1.0 ?
C7C C8C . 1.520(11) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.530(10) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.513(10) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C10B . 1.5316(19) ?
C1B C2B . 1.5324(19) ?
C1B C6B . 1.5406(17) ?
C1B H1B . 1.0 ?
C2B C3B . 1.525(2) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.5259(19) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.531(2) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.5300(19) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.532(2) ?
C6B H6B . 1.0 ?
C7B C8B . 1.529(2) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.529(2) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.516(2) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C2D . 1.537(10) ?
C1D C10D . 1.541(10) ?
C1D C6D . 1.555(10) ?
C1D H1D . 1.0 ?
C2D C3D . 1.526(10) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.532(10) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.532(10) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.538(10) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.541(10) ?
C6D H6D . 1.0 ?
C7D C8D . 1.524(11) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.525(10) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.510(10) ?
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_a C1A_a C2A_a C3A_a . . . . -178.93(12) ?
C6A C1A C2A C3A . . . . 55.55(15) ?
C1A C2A C3A C4A . . . . -56.41(17) ?
C2A C3A C4A C5A . . . . 55.80(19) ?
C3A C4A C5A C6A . . . . -54.85(19) ?
C4A C5A C6A C7A . . . . -72.69(16) ?
C4A C5A C6A C1A . . . . 53.11(17) ?
C2A C1A C6A C5A . . . . -53.32(14) ?
C10A C1A C6A C5A . . . . -179.89(12) ?
C2A C1A C6A C7A . . . . 73.48(15) ?
C10A C1A C6A C7A . . . . -53.09(15) ?
C5A C6A C7A C8A . . . . -178.92(11) ?
C1A C6A C7A C8A . . . . 55.68(15) ?
C6A C7A C8A C9A . . . . -56.66(17) ?
C7A C8A C9A C10A . . . . 55.4(2) ?
C8A C9A C10A C1A . . . . -54.46(19) ?
C2A C1A C10A C9A . . . . -72.85(15) ?
C6A C1A C10A C9A . . . . 53.34(16) ?
C10C C1C C2C C3C . . . . -61.(3) ?
C6C C1C C2C C3C . . . . 59.(2) ?
C1C C2C C3C C4C . . . . -57.(3) ?
C2C C3C C4C C5C . . . . 57.(3) ?
C3C C4C C5C C6C . . . . -61.(3) ?
C4C C5C C6C C7C . . . . 179.(2) ?
C4C C5C C6C C1C . . . . 59.(2) ?
C2C C1C C6C C5C . . . . -57.2(19) ?
C10C C1C C6C C5C . . . . 64.(2) ?
C2C C1C C6C C7C . . . . -179.2(18) ?
C10C C1C C6C C7C . . . . -58.(2) ?
C5C C6C C7C C8C . . . . -118.(3) ?
C1C C6C C7C C8C . . . . 0.(3) ?
C6C C7C C8C C9C . . . . 56.(3) ?
C7C C8C C9C C10C . . . . -50.(4) ?
C8C C9C C10C C1C . . . . -9.(4) ?
C2C C1C C10C C9C . . . . -175.(3) ?
C6C C1C C10C C9C . . . . 64.(3) ?
C10B C1B C2B C3B . . . . -179.04(12) ?
C6B C1B C2B C3B . . . . 55.22(15) ?
C1B C2B C3B C4B . . . . -56.21(17) ?
C2B C3B C4B C5B . . . . 55.67(18) ?
C3B C4B C5B C6B . . . . -54.89(18) ?
C4B C5B C6B C7B . . . . -72.74(16) ?
C4B C5B C6B C1B . . . . 53.21(16) ?
C10B C1B C6B C5B . . . . -179.99(11) ?
C2B C1B C6B C5B . . . . -53.10(14) ?
C10B C1B C6B C7B . . . . -52.99(15) ?
C2B C1B C6B C7B . . . . 73.89(14) ?
C5B C6B C7B C8B . . . . -178.96(11) ?
C1B C6B C7B C8B . . . . 55.46(15) ?
C6B C7B C8B C9B . . . . -56.70(17) ?
C7B C8B C9B C10B . . . . 55.6(2) ?
C8B C9B C10B C1B . . . . -54.54(19) ?
C2B C1B C10B C9B . . . . -73.04(15) ?
C6B C1B C10B C9B . . . . 53.28(16) ?
C10D C1D C2D C3D . . . . -59.(3) ?
C6D C1D C2D C3D . . . . 60.(2) ?
C1D C2D C3D C4D . . . . -59.(3) ?
C2D C3D C4D C5D . . . . 59.(3) ?
C3D C4D C5D C6D . . . . -61.(3) ?
C4D C5D C6D C7D . . . . 179.(2) ?
C4D C5D C6D C1D . . . . 59.(2) ?
C2D C1D C6D C5D . . . . -57.3(19) ?
C10D C1D C6D C5D . . . . 63.(2) ?
C2D C1D C6D C7D . . . . -178.9(18) ?
C10D C1D C6D C7D . . . . -58.(2) ?
C5D C6D C7D C8D . . . . -118.(3) ?
C1D C6D C7D C8D . . . . 0.(3) ?
C6D C7D C8D C9D . . . . 57.(3) ?
C7D C8D C9D C10D . . . . -51.(4) ?
C8D C9D C10D C1D . . . . -10.(4) ?
C2D C1D C10D C9D . . . . -174.(3) ?
C6D C1D C10D C9D . . . . 65.(3) ?
