#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248475.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_7248475
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                113.3017(8)
_cell_angle_beta                 90.0282(9)
_cell_angle_gamma                112.8787(9)
_cell_formula_units_Z            4
_cell_length_a                   8.2845(3)
_cell_length_b                   10.6177(3)
_cell_length_c                   11.9890(4)
_cell_measurement_reflns_used    5543
_cell_measurement_temperature    160.(2)
_cell_measurement_theta_max      25.3318
_cell_measurement_theta_min      2.7142
_cell_volume                     877.41(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      160.(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  0.0163
_diffrn_reflns_av_unetI/netI     0.0143
_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            10773
_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    0.058
_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    1.047
_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         0.127
_refine_diff_density_min         -0.138
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0408
_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)+(0.0492P)²+0.1873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                2377
_reflns_number_total             2905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           c_Dec_k180K_160K_cd_aP
_cod_depositor_comments
'Adding full bibliography for 7248441--7248493.cif.'
_cod_database_code               7248475
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 0.74437(17) 0.20051(14) 0.56339(11) 0.0303(3) Uani d . P . 0.949(3) A 1
H H1A 0.6346 0.1325 0.5807 0.036 Uiso calc U P R 0.949(3) A 1
C C2A 0.7705(2) 0.36299(18) 0.64176(12) 0.0357(4) Uani d . P . 0.949(3) A 1
H H2A1 0.8815 0.434 0.6298 0.043 Uiso calc U P R 0.949(3) A 1
H H2A2 0.7831 0.3836 0.7301 0.043 Uiso calc U P R 0.949(3) A 1
C C3A 0.6132(3) 0.3895(2) 0.60666(14) 0.0467(4) Uani d . P . 0.949(3) A 1
H H3A1 0.5042 0.3257 0.6263 0.056 Uiso calc U P R 0.949(3) A 1
H H3A2 0.6364 0.4968 0.6559 0.056 Uiso calc U P R 0.949(3) A 1
C C4A 0.5837(3) 0.3516(2) 0.46950(13) 0.0473(4) Uani d . P . 0.949(3) A 1
H H4A1 0.6875 0.4229 0.4517 0.057 Uiso calc U P R 0.949(3) A 1
H H4A2 0.4769 0.3639 0.4482 0.057 Uiso calc U P R 0.949(3) A 1
C C5A 0.5584(3) 0.18954(17) 0.38990(13) 0.0389(4) Uani d . P . 0.949(3) A 1
H H5A1 0.5482 0.1712 0.302 0.047 Uiso calc U P R 0.949(3) A 1
H H5A2 0.4456 0.1182 0.3997 0.047 Uiso calc U P R 0.949(3) A 1
C C6A 0.71246(18) 0.15784(15) 0.42412(12) 0.0309(3) Uani d . P . 0.949(3) A 1
H H6A 0.6748 0.0461 0.3797 0.037 Uiso calc U P R 0.949(3) A 1
C C7A 0.8836(3) 0.23438(18) 0.38285(13) 0.0433(4) Uani d . P . 0.949(3) A 1
H H7A1 0.8594 0.2011 0.2925 0.052 Uiso calc U P R 0.949(3) A 1
H H7A2 0.9235 0.3455 0.4238 0.052 Uiso calc U P R 0.949(3) A 1
C C8A 1.0310(3) 0.1957(3) 0.4148(2) 0.0621(8) Uani d . P . 0.949(3) A 1
H H8A1 1.1407 0.2485 0.3887 0.074 Uiso calc U P R 0.949(3) A 1
H H8A2 0.9948 0.0854 0.3694 0.074 Uiso calc U P R 0.949(3) A 1
C C9A 1.0694(3) 0.2433(3) 0.55473(17) 0.0535(6) Uani d . P . 0.949(3) A 1
H H9A1 1.1606 0.2122 0.5732 0.064 Uiso calc U P R 0.949(3) A 1
H H9A2 1.1168 0.3548 0.5998 0.064 Uiso calc U P R 0.949(3) A 1
C C10A 0.8988(2) 0.1693(2) 0.59782(13) 0.0417(4) Uani d . P . 0.949(3) A 1
H H10A 0.9244 0.2071 0.6887 0.05 Uiso calc U P R 0.949(3) A 1
H H10B 0.8617 0.0586 0.5608 0.05 Uiso calc U P R 0.949(3) A 1
C C1C 0.878(3) 0.354(3) 0.579(2) 0.041(7) Uiso d . P . 0.051(3) A 2
H H1C 0.9974 0.4409 0.6206 0.049 Uiso calc U P R 0.051(3) A 2
C C2C 0.720(5) 0.395(4) 0.631(3) 0.031(7) Uiso d . P . 0.051(3) A 2
H H2C1 0.7361 0.4161 0.7194 0.038 Uiso calc U P R 0.051(3) A 2
H H2C2 0.7423 0.4924 0.6286 0.038 Uiso calc U P R 0.051(3) A 2
C C3C 0.545(4) 0.306(5) 0.585(3) 0.048(8) Uiso d . P . 0.051(3) A 2
H H3C1 0.4717 0.3602 0.623 0.057 Uiso calc U P R 0.051(3) A 2
H H3C2 0.5066 0.2133 0.5991 0.057 Uiso calc U P R 0.051(3) A 2
C C4C 0.530(3) 0.264(4) 0.442(3) 0.029(6) Uiso d . P . 0.051(3) A 2
H H4C1 0.405 0.197 0.3983 0.035 Uiso calc U P R 0.051(3) A 2
H H4C2 0.5689 0.3573 0.4283 0.035 Uiso calc U P R 0.051(3) A 2
C C5C 0.652(4) 0.184(3) 0.393(2) 0.020(5) Uiso d . P . 0.051(3) A 2
H H5C1 0.6363 0.1089 0.4269 0.023 Uiso calc U P R 0.051(3) A 2
H H5C2 0.6258 0.1312 0.3021 0.023 Uiso calc U P R 0.051(3) A 2
C C6C 0.838(3) 0.310(3) 0.440(3) 0.042(7) Uiso d . P . 0.051(3) A 2
H H6C 0.8508 0.3971 0.4216 0.051 Uiso calc U P R 0.051(3) A 2
C C7C 0.973(5) 0.242(3) 0.386(3) 0.030(7) Uiso d . P . 0.051(3) A 2
H H7C1 0.9071 0.1471 0.3107 0.036 Uiso calc U P R 0.051(3) A 2
H H7C2 1.0625 0.3135 0.3597 0.036 Uiso calc U P R 0.051(3) A 2
C C8C 1.052(4) 0.214(3) 0.450(3) 0.009(6) Uiso d . P . 0.051(3) A 2
H H8C1 1.1773 0.2894 0.4684 0.011 Uiso calc U P R 0.051(3) A 2
H H8C2 1.0511 0.1151 0.3949 0.011 Uiso calc U P R 0.051(3) A 2
C C9C 1.016(4) 0.205(3) 0.564(2) 0.014(7) Uiso d . P . 0.051(3) A 2
H H9C1 1.0105 0.1075 0.5583 0.017 Uiso calc U P R 0.051(3) A 2
H H9C2 1.1165 0.2873 0.631 0.017 Uiso calc U P R 0.051(3) A 2
C C10C 0.859(5) 0.215(4) 0.595(3) 0.044(9) Uiso d . P . 0.051(3) A 2
H H10E 0.8512 0.229 0.6814 0.052 Uiso calc U P R 0.051(3) A 2
H H10F 0.7534 0.1242 0.5389 0.052 Uiso calc U P R 0.051(3) A 2
C C1B 0.54388(17) 0.79944(15) 0.93649(11) 0.0305(3) Uani d . P . 0.949(2) B 1
H H1B 0.5019 0.8677 0.9194 0.037 Uiso calc U P R 0.949(2) B 1
C C2B 0.4070(3) 0.63691(17) 0.85816(11) 0.0351(4) Uani d . P . 0.949(2) B 1
H H2B1 0.3988 0.6163 0.7698 0.042 Uiso calc U P R 0.949(2) B 1
H H2B2 0.4469 0.5657 0.8699 0.042 Uiso calc U P R 0.949(2) B 1
C C3B 0.2234(2) 0.6106(2) 0.89342(14) 0.0460(4) Uani d . P . 0.949(2) B 1
H H3B1 0.1782 0.6747 0.8741 0.055 Uiso calc U P R 0.949(2) B 1
H H3B2 0.1393 0.5034 0.8441 0.055 Uiso calc U P R 0.949(2) B 1
C C4B 0.2322(2) 0.6482(2) 1.03059(13) 0.0467(4) Uani d . P . 0.949(2) B 1
H H4B1 0.2648 0.5767 1.0481 0.056 Uiso calc U P R 0.949(2) B 1
H H4B2 0.1133 0.6361 1.0521 0.056 Uiso calc U P R 0.949(2) B 1
C C5B 0.3692(3) 0.81046(17) 1.11017(13) 0.0385(4) Uani d . P . 0.949(2) B 1
H H5B1 0.3776 0.8288 1.1981 0.046 Uiso calc U P R 0.949(2) B 1
H H5B2 0.3277 0.882 1.1005 0.046 Uiso calc U P R 0.949(2) B 1
C C6B 0.5546(2) 0.84192(15) 1.07581(11) 0.0309(3) Uani d . P . 0.949(2) B 1
H H6B 0.6283 0.9536 1.1202 0.037 Uiso calc U P R 0.949(2) B 1
C C7B 0.6499(3) 0.76580(19) 1.11718(13) 0.0437(4) Uani d . P . 0.949(2) B 1
H H7B1 0.6592 0.7994 1.2076 0.052 Uiso calc U P R 0.949(2) B 1
H H7B2 0.5789 0.6547 1.0765 0.052 Uiso calc U P R 0.949(2) B 1
C C8B 0.8352(3) 0.8041(3) 1.0851(2) 0.0612(8) Uani d . P . 0.949(2) B 1
H H8B1 0.8921 0.7512 1.1111 0.073 Uiso calc U P R 0.949(2) B 1
H H8B2 0.9091 0.9144 1.1305 0.073 Uiso calc U P R 0.949(2) B 1
C C9B 0.8261(3) 0.7565(3) 0.94496(17) 0.0531(6) Uani d . P . 0.949(2) B 1
H H9B1 0.9483 0.7875 0.9265 0.064 Uiso calc U P R 0.949(2) B 1
H H9B2 0.7621 0.6451 0.8998 0.064 Uiso calc U P R 0.949(2) B 1
C C10B 0.7295(3) 0.8311(2) 0.90217(13) 0.0420(4) Uani d . P . 0.949(2) B 1
H H10C 0.7175 0.7938 0.8114 0.05 Uiso calc U P R 0.949(2) B 1
H H10D 0.8028 0.9418 0.9396 0.05 Uiso calc U P R 0.949(2) B 1
C C1D 0.522(3) 0.643(3) 0.920(2) 0.038(7) Uiso d . P . 0.051(2) B 2
H H1D 0.5523 0.5553 0.879 0.046 Uiso calc U P R 0.051(2) B 2
C C2D 0.320(5) 0.602(3) 0.869(3) 0.032(7) Uiso d . P . 0.051(2) B 2
H H2D1 0.3111 0.5773 0.7793 0.039 Uiso calc U P R 0.051(2) B 2
H H2D2 0.2429 0.5083 0.8752 0.039 Uiso calc U P R 0.051(2) B 2
C C3D 0.245(4) 0.702(5) 0.918(3) 0.051(8) Uiso d . P . 0.051(2) B 2
H H3D1 0.1172 0.6561 0.88 0.061 Uiso calc U P R 0.051(2) B 2
H H3D2 0.3079 0.7956 0.9061 0.061 Uiso calc U P R 0.051(2) B 2
C C4D 0.266(4) 0.737(4) 1.055(2) 0.023(5) Uiso d . P . 0.051(2) B 2
H H4D1 0.2091 0.804 1.1 0.027 Uiso calc U P R 0.051(2) B 2
H H4D2 0.2106 0.642 1.0659 0.027 Uiso calc U P R 0.051(2) B 2
C C5D 0.466(4) 0.815(2) 1.105(2) 0.013(5) Uiso d . P . 0.051(2) B 2
H H5D1 0.5273 0.8904 1.0733 0.016 Uiso calc U P R 0.051(2) B 2
H H5D2 0.4897 0.8669 1.1968 0.016 Uiso calc U P R 0.051(2) B 2
C C6D 0.534(4) 0.692(3) 1.063(3) 0.043(7) Uiso d . P . 0.051(2) B 2
H H6D 0.4593 0.6048 1.081 0.052 Uiso calc U P R 0.051(2) B 2
C C7D 0.735(5) 0.758(4) 1.119(3) 0.036(7) Uiso d . P . 0.051(2) B 2
H H7D1 0.7638 0.8507 1.1969 0.043 Uiso calc U P R 0.051(2) B 2
H H7D2 0.7553 0.6839 1.1401 0.043 Uiso calc U P R 0.051(2) B 2
C C8D 0.840(4) 0.792(3) 1.047(3) 0.014(7) Uiso d . P . 0.051(2) B 2
H H8D1 0.8982 0.7219 1.0289 0.016 Uiso calc U P R 0.051(2) B 2
H H8D2 0.934 0.8934 1.101 0.016 Uiso calc U P R 0.051(2) B 2
C C9D 0.811(4) 0.798(3) 0.939(2) 0.013(6) Uiso d . P . 0.051(2) B 2
H H9D1 0.8979 0.8971 0.9449 0.016 Uiso calc U P R 0.051(2) B 2
H H9D2 0.836 0.7187 0.8732 0.016 Uiso calc U P R 0.051(2) B 2
C C10D 0.645(4) 0.780(3) 0.903(2) 0.029(7) Uiso d . P . 0.051(2) B 2
H H10G 0.6265 0.7622 0.8156 0.035 Uiso calc U P R 0.051(2) B 2
H H10H 0.6264 0.8703 0.955 0.035 Uiso calc U P R 0.051(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
C2A C1A C10A . . 112.48(13) ?
C2A C1A C6A . . 112.08(11) ?
C10A C1A C6A . . 110.56(11) ?
C2A C1A H1A . . 107.1 ?
C10A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C1A C2A C3A . . 111.16(12) ?
C1A C2A H2A1 . . 109.4 ?
C3A C2A H2A1 . . 109.4 ?
C1A C2A H2A2 . . 109.4 ?
C3A C2A H2A2 . . 109.4 ?
H2A1 C2A H2A2 . . 108.0 ?
C4A C3A C2A . . 111.02(12) ?
C4A C3A H3A1 . . 109.4 ?
C2A C3A H3A1 . . 109.4 ?
C4A C3A H3A2 . . 109.4 ?
C2A C3A H3A2 . . 109.4 ?
H3A1 C3A H3A2 . . 108.0 ?
C3A C4A C5A . . 111.28(13) ?
C3A C4A H4A1 . . 109.4 ?
C5A C4A H4A1 . . 109.4 ?
C3A C4A H4A2 . . 109.4 ?
C5A C4A H4A2 . . 109.4 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A C6A . . 112.56(12) ?
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 ?
C7A C6A C5A . . 113.04(14) ?
C7A C6A C1A . . 111.57(11) ?
C5A C6A C1A . . 110.50(11) ?
C7A C6A H6A . . 107.1 ?
C5A C6A H6A . . 107.1 ?
C1A C6A H6A . . 107.1 ?
C8A C7A C6A . . 111.29(16) ?
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 . . 110.67(17) ?
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 . . 110.20(16) ?
C10A C9A H9A1 . . 109.6 ?
C8A C9A H9A1 . . 109.6 ?
C10A C9A H9A2 . . 109.6 ?
C8A C9A H9A2 . . 109.6 ?
H9A1 C9A H9A2 . . 108.1 ?
C9A C10A C1A . . 113.37(15) ?
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 C6C . . 108.(2) ?
C10C C1C C2C . . 107.(2) ?
C6C C1C C2C . . 104.(2) ?
C10C C1C H1C . . 112.3 ?
C6C C1C H1C . . 112.3 ?
C2C C1C H1C . . 112.3 ?
C3C C2C C1C . . 125.(3) ?
C3C C2C H2C1 . . 106.0 ?
C1C C2C H2C1 . . 106.0 ?
C3C C2C H2C2 . . 106.0 ?
C1C C2C H2C2 . . 106.0 ?
H2C1 C2C H2C2 . . 106.3 ?
C2C C3C C4C . . 104.(3) ?
C2C C3C H3C1 . . 111.0 ?
C4C C3C H3C1 . . 111.0 ?
C2C C3C H3C2 . . 111.0 ?
C4C C3C H3C2 . . 111.0 ?
H3C1 C3C H3C2 . . 109.0 ?
C5C C4C C3C . . 106.(2) ?
C5C C4C H4C1 . . 110.5 ?
C3C C4C H4C1 . . 110.5 ?
C5C C4C H4C2 . . 110.5 ?
C3C C4C H4C2 . . 110.5 ?
H4C1 C4C H4C2 . . 108.7 ?
C6C C5C C4C . . 104.(2) ?
C6C C5C H5C1 . . 110.9 ?
C4C C5C H5C1 . . 110.9 ?
C6C C5C H5C2 . . 110.9 ?
C4C C5C H5C2 . . 110.9 ?
H5C1 C5C H5C2 . . 108.9 ?
C5C C6C C1C . . 106.(2) ?
C5C C6C C7C . . 109.(2) ?
C1C C6C C7C . . 103.(2) ?
C5C C6C H6C . . 112.9 ?
C1C C6C H6C . . 112.9 ?
C7C C6C H6C . . 112.9 ?
C8C C7C C6C . . 119.(3) ?
C8C C7C H7C1 . . 107.5 ?
C6C C7C H7C1 . . 107.5 ?
C8C C7C H7C2 . . 107.5 ?
C6C C7C H7C2 . . 107.5 ?
H7C1 C7C H7C2 . . 107.0 ?
C7C C8C C9C . . 128.(3) ?
C7C C8C H8C1 . . 105.3 ?
C9C C8C H8C1 . . 105.3 ?
C7C C8C H8C2 . . 105.3 ?
C9C C8C H8C2 . . 105.3 ?
H8C1 C8C H8C2 . . 106.0 ?
C10C C9C C8C . . 114.(3) ?
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 . . 101.(3) ?
C9C C10C H10E . . 111.5 ?
C1C C10C H10E . . 111.5 ?
C9C C10C H10F . . 111.5 ?
C1C C10C H10F . . 111.5 ?
H10E C10C H10F . . 109.3 ?
C2B C1B C10B . . 112.87(12) ?
C2B C1B C6B . . 111.93(11) ?
C10B C1B C6B . . 110.55(11) ?
C2B C1B H1B . . 107.0 ?
C10B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.35(12) ?
C3B C2B H2B1 . . 109.4 ?
C1B C2B H2B1 . . 109.4 ?
C3B C2B H2B2 . . 109.4 ?
C1B C2B H2B2 . . 109.4 ?
H2B1 C2B H2B2 . . 108.0 ?
C4B C3B C2B . . 110.95(12) ?
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 . . 111.14(13) ?
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 . . 112.64(12) ?
C4B C5B H5B1 . . 109.1 ?
C6B C5B H5B1 . . 109.1 ?
C4B C5B H5B2 . . 109.1 ?
C6B C5B H5B2 . . 109.1 ?
H5B1 C5B H5B2 . . 107.8 ?
C7B C6B C5B . . 113.14(13) ?
C7B C6B C1B . . 111.65(11) ?
C5B C6B C1B . . 110.56(11) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 111.40(15) ?
C8B C7B H7B1 . . 109.3 ?
C6B C7B H7B1 . . 109.3 ?
C8B C7B H7B2 . . 109.3 ?
C6B C7B H7B2 . . 109.3 ?
H7B1 C7B H7B2 . . 108.0 ?
C7B C8B C9B . . 110.82(16) ?
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 . . 110.07(16) ?
C10B C9B H9B1 . . 109.6 ?
C8B C9B H9B1 . . 109.6 ?
C10B C9B H9B2 . . 109.6 ?
C8B C9B H9B2 . . 109.6 ?
H9B1 C9B H9B2 . . 108.2 ?
C9B C10B C1B . . 113.21(14) ?
C9B C10B H10C . . 108.9 ?
C1B C10B H10C . . 108.9 ?
C9B C10B H10D . . 108.9 ?
C1B C10B H10D . . 108.9 ?
H10C C10B H10D . . 107.8 ?
C10D C1D C6D . . 107.(2) ?
C10D C1D C2D . . 109.(2) ?
C6D C1D C2D . . 105.(2) ?
C10D C1D H1D . . 111.7 ?
C6D C1D H1D . . 111.7 ?
C2D C1D H1D . . 111.7 ?
C3D C2D C1D . . 122.(3) ?
C3D C2D H2D1 . . 106.9 ?
C1D C2D H2D1 . . 106.9 ?
C3D C2D H2D2 . . 106.9 ?
C1D C2D H2D2 . . 106.9 ?
H2D1 C2D H2D2 . . 106.7 ?
C2D C3D C4D . . 103.(3) ?
C2D C3D H3D1 . . 111.1 ?
C4D C3D H3D1 . . 111.1 ?
C2D C3D H3D2 . . 111.1 ?
C4D C3D H3D2 . . 111.1 ?
H3D1 C3D H3D2 . . 109.1 ?
C5D C4D C3D . . 107.(2) ?
C5D C4D H4D1 . . 110.4 ?
C3D C4D H4D1 . . 110.4 ?
C5D C4D H4D2 . . 110.4 ?
C3D C4D H4D2 . . 110.4 ?
H4D1 C4D H4D2 . . 108.6 ?
C6D C5D C4D . . 107.(2) ?
C6D C5D H5D1 . . 110.3 ?
C4D C5D H5D1 . . 110.3 ?
C6D C5D H5D2 . . 110.3 ?
C4D C5D H5D2 . . 110.3 ?
H5D1 C5D H5D2 . . 108.6 ?
C5D C6D C7D . . 111.(2) ?
C5D C6D C1D . . 104.(2) ?
C7D C6D C1D . . 107.(2) ?
C5D C6D H6D . . 111.7 ?
C7D C6D H6D . . 111.7 ?
C1D C6D H6D . . 111.7 ?
C8D C7D C6D . . 114.(3) ?
C8D C7D H7D1 . . 108.9 ?
C6D C7D H7D1 . . 108.9 ?
C8D C7D H7D2 . . 108.9 ?
C6D C7D H7D2 . . 108.9 ?
H7D1 C7D H7D2 . . 107.7 ?
C7D C8D C9D . . 132.(3) ?
C7D C8D H8D1 . . 104.3 ?
C9D C8D H8D1 . . 104.3 ?
C7D C8D H8D2 . . 104.3 ?
C9D C8D H8D2 . . 104.3 ?
H8D1 C8D H8D2 . . 105.6 ?
C10D C9D C8D . . 116.(3) ?
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 . . 105.(2) ?
C9D C10D H10G . . 110.8 ?
C1D C10D H10G . . 110.8 ?
C9D C10D H10H . . 110.8 ?
C1D C10D H10H . . 110.8 ?
H10G C10D H10H . . 108.9 ?
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 . 1.527(2) ?
C1A C10A . 1.534(2) ?
C1A C6A . 1.5398(17) ?
C1A H1A . 1.0 ?
C2A C3A . 1.528(2) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.525(2) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.528(2) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.534(2) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.529(2) ?
C6A H6A . 1.0 ?
C7A C8A . 1.523(3) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.542(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A C10A . 1.530(3) ?
C9A H9A1 . 0.99 ?
C9A H9A2 . 0.99 ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C1C C10C . 1.52(5) ?
C1C C6C . 1.55(4) ?
C1C C2C . 1.58(4) ?
C1C H1C . 1.0 ?
C2C C3C . 1.35(4) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.59(4) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.54(4) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.51(4) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.56(4) ?
C6C H6C . 1.0 ?
C7C C8C . 1.20(5) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.43(4) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.39(5) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C2B . 1.530(2) ?
C1B C10B . 1.535(2) ?
C1B C6B . 1.5407(17) ?
C1B H1B . 1.0 ?
C2B C3B . 1.528(2) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.525(2) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.531(2) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.534(2) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.528(2) ?
C6B H6B . 1.0 ?
C7B C8B . 1.519(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.544(3) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B C10B . 1.531(3) ?
C9B H9B1 . 0.99 ?
C9B H9B2 . 0.99 ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C1D C10D . 1.51(4) ?
C1D C6D . 1.57(4) ?
C1D C2D . 1.61(4) ?
C1D H1D . 1.0 ?
C2D C3D . 1.37(4) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.54(4) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.53(3) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.52(4) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.56(4) ?
C6D H6D . 1.0 ?
C7D C8D . 1.28(4) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.36(4) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.35(4) ?
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 . . . . -179.06(13) ?
C6A C1A C2A C3A . . . . 55.63(15) ?
C1A C2A C3A C4A . . . . -56.3(2) ?
C2A C3A C4A C5A . . . . 55.7(2) ?
C3A C4A C5A C6A . . . . -54.8(2) ?
C4A C5A C6A C7A . . . . -72.76(17) ?
C4A C5A C6A C1A . . . . 53.08(17) ?
C2A C1A C6A C7A . . . . 73.18(17) ?
C10A C1A C6A C7A . . . . -53.17(16) ?
C2A C1A C6A C5A . . . . -53.47(15) ?
C10A C1A C6A C5A . . . . -179.83(12) ?
C5A C6A C7A C8A . . . . -178.09(13) ?
C1A C6A C7A C8A . . . . 56.65(18) ?
C6A C7A C8A C9A . . . . -57.9(2) ?
C7A C8A C9A C10A . . . . 56.1(3) ?
C8A C9A C10A C1A . . . . -54.5(2) ?
C2A C1A C10A C9A . . . . -73.12(16) ?
C6A C1A C10A C9A . . . . 53.01(18) ?
C10C C1C C2C C3C . . . . -63.(4) ?
C6C C1C C2C C3C . . . . 52.(4) ?
C1C C2C C3C C4C . . . . -52.(5) ?
C2C C3C C4C C5C . . . . 59.(4) ?
C3C C4C C5C C6C . . . . -75.(3) ?
C4C C5C C6C C1C . . . . 75.(3) ?
C4C C5C C6C C7C . . . . -175.(2) ?
C10C C1C C6C C5C . . . . 58.(3) ?
C2C C1C C6C C5C . . . . -56.(3) ?
C10C C1C C6C C7C . . . . -56.(3) ?
C2C C1C C6C C7C . . . . -170.(2) ?
C5C C6C C7C C8C . . . . -100.(3) ?
C1C C6C C7C C8C . . . . 12.(4) ?
C6C C7C C8C C9C . . . . 14.(5) ?
C7C C8C C9C C10C . . . . 7.(5) ?
C8C C9C C10C C1C . . . . -50.(3) ?
C6C C1C C10C C9C . . . . 77.(3) ?
C2C C1C C10C C9C . . . . -172.(2) ?
C10B C1B C2B C3B . . . . -179.00(12) ?
C6B C1B C2B C3B . . . . 55.51(15) ?
C1B C2B C3B C4B . . . . -56.41(19) ?
C2B C3B C4B C5B . . . . 55.8(2) ?
C3B C4B C5B C6B . . . . -54.9(2) ?
C4B C5B C6B C7B . . . . -72.93(17) ?
C4B C5B C6B C1B . . . . 53.15(17) ?
C2B C1B C6B C7B . . . . 73.61(16) ?
C10B C1B C6B C7B . . . . -53.14(16) ?
C2B C1B C6B C5B . . . . -53.29(14) ?
C10B C1B C6B C5B . . . . 179.96(12) ?
C5B C6B C7B C8B . . . . -178.12(13) ?
C1B C6B C7B C8B . . . . 56.39(17) ?
C6B C7B C8B C9B . . . . -57.7(2) ?
C7B C8B C9B C10B . . . . 56.2(3) ?
C8B C9B C10B C1B . . . . -54.7(2) ?
C2B C1B C10B C9B . . . . -73.00(16) ?
C6B C1B C10B C9B . . . . 53.23(17) ?
C10D C1D C2D C3D . . . . -61.(4) ?
C6D C1D C2D C3D . . . . 54.(4) ?
C1D C2D C3D C4D . . . . -56.(4) ?
C2D C3D C4D C5D . . . . 64.(4) ?
C3D C4D C5D C6D . . . . -77.(3) ?
C4D C5D C6D C7D . . . . -175.(2) ?
C4D C5D C6D C1D . . . . 71.(2) ?
C10D C1D C6D C5D . . . . 63.(3) ?
C2D C1D C6D C5D . . . . -53.(3) ?
C10D C1D C6D C7D . . . . -55.(3) ?
C2D C1D C6D C7D . . . . -170.(2) ?
C5D C6D C7D C8D . . . . -96.(3) ?
C1D C6D C7D C8D . . . . 16.(4) ?
C6D C7D C8D C9D . . . . 10.(6) ?
C7D C8D C9D C10D . . . . 7.(6) ?
C8D C9D C10D C1D . . . . -47.(3) ?
C6D C1D C10D C9D . . . . 71.(3) ?
C2D C1D C10D C9D . . . . -175.(2) ?
