#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248477.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_7248477
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                112.9570(10)
_cell_angle_beta                 90.0180(10)
_cell_angle_gamma                112.8180(10)
_cell_formula_units_Z            4
_cell_length_a                   8.2855(3)
_cell_length_b                   10.6479(3)
_cell_length_c                   11.9802(4)
_cell_measurement_reflns_used    4860
_cell_measurement_temperature    180.(2)
_cell_measurement_theta_max      25.3583
_cell_measurement_theta_min      2.7108
_cell_volume                     882.64(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0174
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10811
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.71
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.040
_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         0.180
_refine_diff_density_min         -0.124
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2921
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0469
_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)+(0.0486P)²+0.2475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                2303
_reflns_number_total             2921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           c_Dec_k180K_180K_cd_aP
_cod_depositor_comments
'Adding full bibliography for 7248441--7248493.cif.'
_cod_database_code               7248477
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 0.7432(2) 0.20159(18) 0.56471(13) 0.0379(4) Uani d . P D 0.902(2) A 1
H H1A 0.635 0.1338 0.5835 0.046 Uiso calc U P R 0.902(2) A 1
C C2A 0.7670(2) 0.3628(2) 0.64152(14) 0.0450(5) Uani d . P D 0.902(2) A 1
H H2A1 0.7814 0.3842 0.73 0.054 Uiso calc U P R 0.902(2) A 1
H H2A2 0.8764 0.4336 0.6282 0.054 Uiso calc U P R 0.902(2) A 1
C C3A 0.6084(3) 0.3875(3) 0.60742(16) 0.0559(5) Uani d . P D 0.902(2) A 1
H H3A1 0.6306 0.494 0.6556 0.067 Uiso calc U P R 0.902(2) A 1
H H3A2 0.501 0.3241 0.6287 0.067 Uiso calc U P R 0.902(2) A 1
C C4A 0.5756(3) 0.3483(3) 0.47017(16) 0.0561(5) Uani d . P D 0.902(2) A 1
H H4A1 0.4674 0.3591 0.4496 0.067 Uiso calc U P R 0.902(2) A 1
H H4A2 0.6774 0.4195 0.4508 0.067 Uiso calc U P R 0.902(2) A 1
C C5A 0.5526(3) 0.1884(2) 0.39236(16) 0.0484(5) Uani d . P D 0.902(2) A 1
H H5A1 0.5406 0.1695 0.3044 0.058 Uiso calc U P R 0.902(2) A 1
H H5A2 0.4413 0.1172 0.4035 0.058 Uiso calc U P R 0.902(2) A 1
C C6A 0.7078(2) 0.15832(17) 0.42536(14) 0.0389(4) Uani d . P D 0.902(2) A 1
H H6A 0.6709 0.0474 0.3819 0.047 Uiso calc U P R 0.902(2) A 1
C C7A 0.8772(3) 0.2340(2) 0.38208(16) 0.0537(5) Uani d . P D 0.902(2) A 1
H H7A1 0.8516 0.2013 0.292 0.064 Uiso calc U P R 0.902(2) A 1
H H7A2 0.9178 0.3445 0.4228 0.064 Uiso calc U P R 0.902(2) A 1
C C8A 1.0210(4) 0.1941(4) 0.4120(2) 0.0819(11) Uani d . P D 0.902(2) A 1
H H8A1 1.1288 0.2428 0.3822 0.098 Uiso calc U P R 0.902(2) A 1
H H8A2 0.9815 0.0839 0.3689 0.098 Uiso calc U P R 0.902(2) A 1
C C9A 1.0670(3) 0.2452(4) 0.5526(2) 0.0642(7) Uani d . P D 0.902(2) A 1
H H9A1 1.1596 0.2149 0.57 0.077 Uiso calc U P R 0.902(2) A 1
H H9A2 1.1138 0.356 0.5959 0.077 Uiso calc U P R 0.902(2) A 1
C C10A 0.8989(2) 0.1721(3) 0.59792(17) 0.0515(5) Uani d . P D 0.902(2) A 1
H H10A 0.9263 0.2104 0.6886 0.062 Uiso calc U P R 0.902(2) A 1
H H10B 0.8628 0.0622 0.562 0.062 Uiso calc U P R 0.902(2) A 1
C C1C 0.8747(14) 0.3575(12) 0.5800(8) 0.032(3) Uiso d . P D 0.098(2) A 2
H H1C 0.9953 0.4432 0.6135 0.038 Uiso calc U P R 0.098(2) A 2
C C2C 0.7386(17) 0.4137(16) 0.6407(12) 0.045(5) Uiso d . P D 0.098(2) A 2
H H2C1 0.7603 0.4395 0.7298 0.054 Uiso calc U P R 0.098(2) A 2
H H2C2 0.7569 0.5069 0.6321 0.054 Uiso calc U P R 0.098(2) A 2
C C3C 0.5466(16) 0.300(2) 0.5863(11) 0.045(4) Uiso d . P D 0.098(2) A 2
H H3C1 0.4654 0.3453 0.6259 0.054 Uiso calc U P R 0.098(2) A 2
H H3C2 0.5229 0.2107 0.6021 0.054 Uiso calc U P R 0.098(2) A 2
C C4C 0.5128(16) 0.254(2) 0.4472(11) 0.038(4) Uiso d . P D 0.098(2) A 2
H H4C1 0.3896 0.1758 0.411 0.045 Uiso calc U P R 0.098(2) A 2
H H4C2 0.5259 0.3418 0.4318 0.045 Uiso calc U P R 0.098(2) A 2
C C5C 0.6438(15) 0.1926(15) 0.3861(11) 0.032(4) Uiso d . P D 0.098(2) A 2
H H5C1 0.6207 0.1639 0.2966 0.038 Uiso calc U P R 0.098(2) A 2
H H5C2 0.6252 0.101 0.3975 0.038 Uiso calc U P R 0.098(2) A 2
C C6C 0.8363(12) 0.3075(13) 0.4396(9) 0.032(3) Uiso d . P D 0.098(2) A 2
H H6C 0.8515 0.398 0.426 0.039 Uiso calc U P R 0.098(2) A 2
C C7C 0.964(2) 0.247(2) 0.3718(12) 0.049(5) Uiso d . P D 0.098(2) A 2
H H7C1 0.8941 0.1571 0.2949 0.059 Uiso calc U P R 0.098(2) A 2
H H7C2 1.0478 0.3238 0.3477 0.059 Uiso calc U P R 0.098(2) A 2
C C8C 1.066(2) 0.206(2) 0.4373(14) 0.026(4) Uiso d . P D 0.098(2) A 2
H H8C1 1.1908 0.281 0.4548 0.032 Uiso calc U P R 0.098(2) A 2
H H8C2 1.0617 0.1087 0.3783 0.032 Uiso calc U P R 0.098(2) A 2
C C9C 1.028(2) 0.191(2) 0.5564(14) 0.034(5) Uiso d . P D 0.098(2) A 2
H H9C1 0.9992 0.0861 0.5425 0.041 Uiso calc U P R 0.098(2) A 2
H H9C2 1.1375 0.2572 0.6196 0.041 Uiso calc U P R 0.098(2) A 2
C C10C 0.878(2) 0.2298(18) 0.6064(14) 0.041(5) Uiso d . P D 0.098(2) A 2
H H10E 0.8932 0.26 0.6964 0.049 Uiso calc U P R 0.098(2) A 2
H H10F 0.7628 0.1403 0.5676 0.049 Uiso calc U P R 0.098(2) A 2
C C1B 0.5415(2) 0.79843(18) 0.93540(13) 0.0381(4) Uani d . P D 0.901(2) B 1
H H1B 0.5012 0.8665 0.9168 0.046 Uiso calc U P R 0.901(2) B 1
C C2B 0.4039(3) 0.6372(2) 0.85830(14) 0.0444(5) Uani d . P D 0.901(2) B 1
H H2B1 0.3968 0.6162 0.7699 0.053 Uiso calc U P R 0.901(2) B 1
H H2B2 0.4425 0.5661 0.8713 0.053 Uiso calc U P R 0.901(2) B 1
C C3B 0.2209(2) 0.6127(3) 0.89267(16) 0.0559(5) Uani d . P D 0.901(2) B 1
H H3B1 0.1367 0.5064 0.8443 0.067 Uiso calc U P R 0.901(2) B 1
H H3B2 0.1768 0.6764 0.8717 0.067 Uiso calc U P R 0.901(2) B 1
C C4B 0.2272(2) 0.6514(3) 1.02967(16) 0.0557(5) Uani d . P D 0.901(2) B 1
H H4B1 0.2579 0.58 1.0488 0.067 Uiso calc U P R 0.901(2) B 1
H H4B2 0.1083 0.6408 1.0504 0.067 Uiso calc U P R 0.901(2) B 1
C C5B 0.3643(3) 0.8116(2) 1.10771(16) 0.0474(5) Uani d . P D 0.901(2) B 1
H H5B1 0.3714 0.8304 1.1957 0.057 Uiso calc U P R 0.901(2) B 1
H H5B2 0.3242 0.883 1.0968 0.057 Uiso calc U P R 0.901(2) B 1
C C6B 0.5494(2) 0.84152(18) 1.07449(14) 0.0389(4) Uani d . P D 0.901(2) B 1
H H6B 0.623 0.9525 1.1179 0.047 Uiso calc U P R 0.901(2) B 1
C C7B 0.6434(3) 0.7663(2) 1.11787(16) 0.0540(5) Uani d . P D 0.901(2) B 1
H H7B1 0.6508 0.7994 1.208 0.065 Uiso calc U P R 0.901(2) B 1
H H7B2 0.5736 0.6558 1.0775 0.065 Uiso calc U P R 0.901(2) B 1
C C8B 0.8271(4) 0.8055(4) 1.0877(2) 0.0808(11) Uani d . P D 0.901(2) B 1
H H8B1 0.8858 0.7561 1.1171 0.097 Uiso calc U P R 0.901(2) B 1
H H8B2 0.8982 0.9156 1.1309 0.097 Uiso calc U P R 0.901(2) B 1
C C9B 0.8216(3) 0.7546(4) 0.94710(19) 0.0636(7) Uani d . P D 0.901(2) B 1
H H9B1 0.9442 0.7846 0.9295 0.076 Uiso calc U P R 0.901(2) B 1
H H9B2 0.7576 0.6438 0.9037 0.076 Uiso calc U P R 0.901(2) B 1
C C10B 0.7268(3) 0.8279(3) 0.90193(17) 0.0515(5) Uani d . P D 0.901(2) B 1
H H10C 0.7158 0.7895 0.8113 0.062 Uiso calc U P R 0.901(2) B 1
H H10D 0.8005 0.9378 0.9379 0.062 Uiso calc U P R 0.901(2) B 1
C C1D 0.5165(12) 0.6425(12) 0.9202(8) 0.033(3) Uiso d . P D 0.099(2) B 2
H H1D 0.5522 0.5571 0.8863 0.04 Uiso calc U P R 0.099(2) B 2
C C2D 0.3241(17) 0.5861(16) 0.8589(13) 0.049(5) Uiso d . P D 0.099(2) B 2
H H2D1 0.3204 0.5611 0.77 0.059 Uiso calc U P R 0.099(2) B 2
H H2D2 0.2491 0.4928 0.8671 0.059 Uiso calc U P R 0.099(2) B 2
C C3D 0.247(2) 0.700(2) 0.9143(11) 0.048(5) Uiso d . P D 0.099(2) B 2
H H3D1 0.1209 0.6563 0.8749 0.057 Uiso calc U P R 0.099(2) B 2
H H3D2 0.3134 0.7902 0.8992 0.057 Uiso calc U P R 0.099(2) B 2
C C4D 0.2593(18) 0.745(2) 1.0529(11) 0.035(4) Uiso d . P D 0.099(2) B 2
H H4D1 0.2123 0.822 1.0896 0.042 Uiso calc U P R 0.099(2) B 2
H H4D2 0.1863 0.6563 1.0677 0.042 Uiso calc U P R 0.099(2) B 2
C C5D 0.4521(19) 0.8082(15) 1.1137(11) 0.029(4) Uiso d . P D 0.099(2) B 2
H H5D1 0.4586 0.8382 1.2034 0.034 Uiso calc U P R 0.099(2) B 2
H H5D2 0.5237 0.8991 1.101 0.034 Uiso calc U P R 0.099(2) B 2
C C6D 0.5301(14) 0.6930(13) 1.0607(9) 0.034(3) Uiso d . P D 0.099(2) B 2
H H6D 0.4551 0.6028 1.0747 0.041 Uiso calc U P R 0.099(2) B 2
C C7D 0.7174(17) 0.754(2) 1.1288(13) 0.050(5) Uiso d . P D 0.099(2) B 2
H H7D1 0.7367 0.8435 1.2058 0.06 Uiso calc U P R 0.099(2) B 2
H H7D2 0.7256 0.6772 1.1526 0.06 Uiso calc U P R 0.099(2) B 2
C C8D 0.8599(18) 0.796(3) 1.0633(16) 0.035(5) Uiso d . P D 0.099(2) B 2
H H8D1 0.9099 0.7206 1.0438 0.042 Uiso calc U P R 0.099(2) B 2
H H8D2 0.9537 0.8928 1.1225 0.042 Uiso calc U P R 0.099(2) B 2
C C9D 0.8341(17) 0.813(2) 0.9453(14) 0.039(5) Uiso d . P D 0.099(2) B 2
H H9D1 0.9065 0.9195 0.9612 0.046 Uiso calc U P R 0.099(2) B 2
H H9D2 0.8813 0.751 0.8818 0.046 Uiso calc U P R 0.099(2) B 2
C C10D 0.6455(16) 0.7710(17) 0.8934(13) 0.034(4) Uiso d . P D 0.099(2) B 2
H H10G 0.6324 0.7399 0.8033 0.041 Uiso calc U P R 0.099(2) B 2
H H10H 0.6173 0.8593 0.9306 0.041 Uiso calc U P R 0.099(2) B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10A C1A C2A . . 112.87(15) ?
C10A C1A C6A . . 110.74(13) ?
C2A C1A C6A . . 111.69(13) ?
C10A C1A H1A . . 107.1 ?
C2A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C3A C2A C1A . . 111.45(15) ?
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 . . 111.09(14) ?
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 . . 111.24(16) ?
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 . . 112.89(15) ?
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 . . 113.35(16) ?
C5A C6A C1A . . 110.69(13) ?
C7A C6A C1A . . 111.34(13) ?
C5A C6A H6A . . 107.0 ?
C7A C6A H6A . . 107.0 ?
C1A C6A H6A . . 107.0 ?
C8A C7A C6A . . 110.57(18) ?
C8A C7A H7A1 . . 109.5 ?
C6A C7A H7A1 . . 109.5 ?
C8A C7A H7A2 . . 109.5 ?
C6A C7A H7A2 . . 109.5 ?
H7A1 C7A H7A2 . . 108.1 ?
C7A C8A C9A . . 111.27(18) ?
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 . . 108.89(19) ?
C10A C9A H9A1 . . 109.9 ?
C8A C9A H9A1 . . 109.9 ?
C10A C9A H9A2 . . 109.9 ?
C8A C9A H9A2 . . 109.9 ?
H9A1 C9A H9A2 . . 108.3 ?
C9A C10A C1A . . 113.49(19) ?
C9A C10A H10A . . 108.9 ?
C1A C10A H10A . . 108.9 ?
C9A C10A H10B . . 108.9 ?
C1A C10A H10B . . 108.9 ?
H10A C10A H10B . . 107.7 ?
C10C C1C C2C . . 112.7(9) ?
C10C C1C C6C . . 110.1(9) ?
C2C C1C C6C . . 109.8(8) ?
C10C C1C H1C . . 108.0 ?
C2C C1C H1C . . 108.0 ?
C6C C1C H1C . . 108.0 ?
C3C C2C C1C . . 113.6(10) ?
C3C C2C H2C1 . . 108.8 ?
C1C C2C H2C1 . . 108.8 ?
C3C C2C H2C2 . . 108.8 ?
C1C C2C H2C2 . . 108.8 ?
H2C1 C2C H2C2 . . 107.7 ?
C2C C3C C4C . . 109.6(10) ?
C2C C3C H3C1 . . 109.8 ?
C4C C3C H3C1 . . 109.8 ?
C2C C3C H3C2 . . 109.8 ?
C4C C3C H3C2 . . 109.8 ?
H3C1 C3C H3C2 . . 108.2 ?
C5C C4C C3C . . 110.3(9) ?
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(9) ?
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 ?
C7C C6C C5C . . 110.8(10) ?
C7C C6C C1C . . 113.1(8) ?
C5C C6C C1C . . 110.4(8) ?
C7C C6C H6C . . 107.4 ?
C5C C6C H6C . . 107.4 ?
C1C C6C H6C . . 107.4 ?
C8C C7C C6C . . 116.7(9) ?
C8C C7C H7C1 . . 108.1 ?
C6C C7C H7C1 . . 108.1 ?
C8C C7C H7C2 . . 108.1 ?
C6C C7C H7C2 . . 108.1 ?
H7C1 C7C H7C2 . . 107.3 ?
C7C C8C C9C . . 123.9(10) ?
C7C C8C H8C1 . . 106.3 ?
C9C C8C H8C1 . . 106.3 ?
C7C C8C H8C2 . . 106.3 ?
C9C C8C H8C2 . . 106.3 ?
H8C1 C8C H8C2 . . 106.4 ?
C10C C9C C8C . . 114.6(9) ?
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 . . 110.3(9) ?
C9C C10C H10E . . 109.6 ?
C1C C10C H10E . . 109.6 ?
C9C C10C H10F . . 109.6 ?
C1C C10C H10F . . 109.6 ?
H10E C10C H10F . . 108.1 ?
C10B C1B C2B . . 112.94(14) ?
C10B C1B C6B . . 110.83(13) ?
C2B C1B C6B . . 111.74(13) ?
C10B C1B H1B . . 107.0 ?
C2B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.49(15) ?
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 . . 111.18(14) ?
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 . . 111.12(16) ?
C3B C4B H4B1 . . 109.4 ?
C5B C4B H4B1 . . 109.4 ?
C3B C4B H4B2 . . 109.4 ?
C5B C4B H4B2 . . 109.4 ?
H4B1 C4B H4B2 . . 108.0 ?
C4B C5B C6B . . 112.92(14) ?
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 . . 113.35(15) ?
C7B C6B C1B . . 111.43(13) ?
C5B C6B C1B . . 110.78(13) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 110.78(18) ?
C8B C7B H7B1 . . 109.5 ?
C6B C7B H7B1 . . 109.5 ?
C8B C7B H7B2 . . 109.5 ?
C6B C7B H7B2 . . 109.5 ?
H7B1 C7B H7B2 . . 108.1 ?
C7B C8B C9B . . 111.20(18) ?
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 . . 109.05(19) ?
C10B C9B H9B1 . . 109.9 ?
C8B C9B H9B1 . . 109.9 ?
C10B C9B H9B2 . . 109.9 ?
C8B C9B H9B2 . . 109.9 ?
H9B1 C9B H9B2 . . 108.3 ?
C9B C10B C1B . . 113.36(18) ?
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 . . 112.0(9) ?
C10D C1D C6D . . 109.8(8) ?
C2D C1D C6D . . 110.6(8) ?
C10D C1D H1D . . 108.1 ?
C2D C1D H1D . . 108.1 ?
C6D C1D H1D . . 108.1 ?
C3D C2D C1D . . 113.0(9) ?
C3D C2D H2D1 . . 109.0 ?
C1D C2D H2D1 . . 109.0 ?
C3D C2D H2D2 . . 109.0 ?
C1D C2D H2D2 . . 109.0 ?
H2D1 C2D H2D2 . . 107.8 ?
C2D C3D C4D . . 109.6(10) ?
C2D C3D H3D1 . . 109.8 ?
C4D C3D H3D1 . . 109.8 ?
C2D C3D H3D2 . . 109.8 ?
C4D C3D H3D2 . . 109.8 ?
H3D1 C3D H3D2 . . 108.2 ?
C5D C4D C3D . . 110.1(9) ?
C5D C4D H4D1 . . 109.6 ?
C3D C4D H4D1 . . 109.6 ?
C5D C4D H4D2 . . 109.6 ?
C3D C4D H4D2 . . 109.6 ?
H4D1 C4D H4D2 . . 108.2 ?
C4D C5D C6D . . 111.5(9) ?
C4D C5D H5D1 . . 109.3 ?
C6D C5D H5D1 . . 109.3 ?
C4D C5D H5D2 . . 109.3 ?
C6D C5D H5D2 . . 109.3 ?
H5D1 C5D H5D2 . . 108.0 ?
C7D C6D C5D . . 110.6(10) ?
C7D C6D C1D . . 113.9(8) ?
C5D C6D C1D . . 109.8(8) ?
C7D C6D H6D . . 107.4 ?
C5D C6D H6D . . 107.4 ?
C1D C6D H6D . . 107.4 ?
C8D C7D C6D . . 116.5(9) ?
C8D C7D H7D1 . . 108.2 ?
C6D C7D H7D1 . . 108.2 ?
C8D C7D H7D2 . . 108.2 ?
C6D C7D H7D2 . . 108.2 ?
H7D1 C7D H7D2 . . 107.3 ?
C7D C8D C9D . . 123.1(10) ?
C7D C8D H8D1 . . 106.6 ?
C9D C8D H8D1 . . 106.6 ?
C7D C8D H8D2 . . 106.6 ?
C9D C8D H8D2 . . 106.6 ?
H8D1 C8D H8D2 . . 106.5 ?
C10D C9D C8D . . 115.9(9) ?
C10D C9D H9D1 . . 108.3 ?
C8D C9D H9D1 . . 108.3 ?
C10D C9D H9D2 . . 108.3 ?
C8D C9D H9D2 . . 108.3 ?
H9D1 C9D H9D2 . . 107.4 ?
C9D C10D C1D . . 110.3(9) ?
C9D C10D H10G . . 109.6 ?
C1D C10D H10G . . 109.6 ?
C9D C10D H10H . . 109.6 ?
C1D C10D H10H . . 109.6 ?
H10G C10D H10H . . 108.1 ?
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 C10A . 1.528(2) ?
C1A C2A . 1.529(3) ?
C1A C6A . 1.543(2) ?
C1A H1A . 1.0 ?
C2A C3A . 1.521(3) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.526(2) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.521(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.527(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.528(3) ?
C6A H6A . 1.0 ?
C7A C8A . 1.497(3) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.550(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.526(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C10C . 1.520(10) ?
C1C C2C . 1.531(9) ?
C1C C6C . 1.544(9) ?
C1C H1C . 1.0 ?
C2C C3C . 1.520(9) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.533(9) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.522(9) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.525(9) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.520(9) ?
C6C H6C . 1.0 ?
C7C C8C . 1.437(9) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.518(9) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.513(9) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C10B . 1.530(2) ?
C1B C2B . 1.531(3) ?
C1B C6B . 1.540(2) ?
C1B H1B . 1.0 ?
C2B C3B . 1.522(3) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.524(2) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.525(3) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.527(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.526(3) ?
C6B H6B . 1.0 ?
C7B C8B . 1.499(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.549(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.524(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C10D . 1.526(9) ?
C1D C2D . 1.534(9) ?
C1D C6D . 1.543(9) ?
C1D H1D . 1.0 ?
C2D C3D . 1.517(9) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.530(9) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.522(9) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.528(9) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.516(9) ?
C6D H6D . 1.0 ?
C7D C8D . 1.440(9) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.521(9) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.505(9) ?
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 . . . . -179.13(15) ?
C6A C1A C2A C3A . . . . 55.33(18) ?
C1A C2A C3A C4A . . . . -56.2(2) ?
C2A C3A C4A C5A . . . . 55.4(3) ?
C3A C4A C5A C6A . . . . -54.6(3) ?
C4A C5A C6A C7A . . . . -72.9(2) ?
C4A C5A C6A C1A . . . . 53.1(2) ?
C10A C1A C6A C5A . . . . -179.79(15) ?
C2A C1A C6A C5A . . . . -53.08(17) ?
C10A C1A C6A C7A . . . . -52.75(19) ?
C2A C1A C6A C7A . . . . 73.96(18) ?
C5A C6A C7A C8A . . . . -177.33(16) ?
C1A C6A C7A C8A . . . . 57.1(2) ?
C6A C7A C8A C9A . . . . -59.9(3) ?
C7A C8A C9A C10A . . . . 57.8(3) ?
C8A C9A C10A C1A . . . . -54.5(3) ?
C2A C1A C10A C9A . . . . -73.2(2) ?
C6A C1A C10A C9A . . . . 52.8(2) ?
C10C C1C C2C C3C . . . . -68.0(16) ?
C6C C1C C2C C3C . . . . 55.1(15) ?
C1C C2C C3C C4C . . . . -56.1(18) ?
C2C C3C C4C C5C . . . . 56.2(17) ?
C3C C4C C5C C6C . . . . -58.5(17) ?
C4C C5C C6C C7C . . . . -176.6(11) ?
C4C C5C C6C C1C . . . . 57.4(14) ?
C10C C1C C6C C7C . . . . -54.2(13) ?
C2C C1C C6C C7C . . . . -178.8(11) ?
C10C C1C C6C C5C . . . . 70.5(12) ?
C2C C1C C6C C5C . . . . -54.1(12) ?
C5C C6C C7C C8C . . . . -108.2(16) ?
C1C C6C C7C C8C . . . . 16.3(19) ?
C6C C7C C8C C9C . . . . 13.(3) ?
C7C C8C C9C C10C . . . . -3.(3) ?
C8C C9C C10C C1C . . . . -35.(2) ?
C2C C1C C10C C9C . . . . -173.6(12) ?
C6C C1C C10C C9C . . . . 63.5(15) ?
C10B C1B C2B C3B . . . . -179.13(15) ?
C6B C1B C2B C3B . . . . 55.11(18) ?
C1B C2B C3B C4B . . . . -56.2(2) ?
C2B C3B C4B C5B . . . . 55.4(3) ?
C3B C4B C5B C6B . . . . -54.5(3) ?
C4B C5B C6B C7B . . . . -73.1(2) ?
C4B C5B C6B C1B . . . . 53.0(2) ?
C10B C1B C6B C7B . . . . -52.63(19) ?
C2B C1B C6B C7B . . . . 74.28(18) ?
C10B C1B C6B C5B . . . . -179.81(14) ?
C2B C1B C6B C5B . . . . -52.90(17) ?
C5B C6B C7B C8B . . . . -177.43(17) ?
C1B C6B C7B C8B . . . . 56.8(2) ?
C6B C7B C8B C9B . . . . -59.5(3) ?
C7B C8B C9B C10B . . . . 57.6(4) ?
C8B C9B C10B C1B . . . . -54.6(3) ?
C2B C1B C10B C9B . . . . -73.4(2) ?
C6B C1B C10B C9B . . . . 52.9(2) ?
C10D C1D C2D C3D . . . . -68.0(15) ?
C6D C1D C2D C3D . . . . 54.8(15) ?
C1D C2D C3D C4D . . . . -56.2(18) ?
C2D C3D C4D C5D . . . . 57.6(17) ?
C3D C4D C5D C6D . . . . -59.8(16) ?
C4D C5D C6D C7D . . . . -175.9(11) ?
C4D C5D C6D C1D . . . . 57.6(13) ?
C10D C1D C6D C7D . . . . -54.4(13) ?
C2D C1D C6D C7D . . . . -178.5(12) ?
C10D C1D C6D C5D . . . . 70.1(12) ?
C2D C1D C6D C5D . . . . -54.0(12) ?
C5D C6D C7D C8D . . . . -107.5(18) ?
C1D C6D C7D C8D . . . . 17.(2) ?
C6D C7D C8D C9D . . . . 14.(3) ?
C7D C8D C9D C10D . . . . -5.(3) ?
C8D C9D C10D C1D . . . . -33.(2) ?
C2D C1D C10D C9D . . . . -174.8(12) ?
C6D C1D C10D C9D . . . . 61.9(14) ?
