#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248480.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_7248480
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                113.1322(9)
_cell_angle_beta                 90.0204(10)
_cell_angle_gamma                112.8539(9)
_cell_formula_units_Z            4
_cell_length_a                   8.2847(3)
_cell_length_b                   10.6319(3)
_cell_length_c                   11.9834(4)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    170.(2)
_cell_measurement_theta_max      25.3063
_cell_measurement_theta_min      2.7127
_cell_volume                     879.77(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      170.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0149
_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            10783
_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    1.044
_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         0.169
_refine_diff_density_min         -0.127
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2914
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0450
_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)+(0.0456P)²+0.2516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                2345
_reflns_number_total             2914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           c_Dec_k180K_170K_cd_aP
_cod_depositor_comments
'Adding full bibliography for 7248441--7248493.cif.'
_cod_database_code               7248480
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 0.74371(18) 0.20100(16) 0.56393(12) 0.0343(4) Uani d . P D 0.929(2) A 1
H H1A 0.6346 0.133 0.5819 0.041 Uiso calc U P R 0.929(2) A 1
C C2A 0.7686(2) 0.3628(2) 0.64165(13) 0.0406(4) Uani d . P D 0.929(2) A 1
H H2A1 0.7821 0.3837 0.7301 0.049 Uiso calc U P R 0.929(2) A 1
H H2A2 0.8788 0.4339 0.6291 0.049 Uiso calc U P R 0.929(2) A 1
C C3A 0.6105(3) 0.3881(2) 0.60697(15) 0.0519(5) Uani d . P D 0.929(2) A 1
H H3A1 0.633 0.4949 0.6557 0.062 Uiso calc U P R 0.929(2) A 1
H H3A2 0.5024 0.3243 0.6273 0.062 Uiso calc U P R 0.929(2) A 1
C C4A 0.5794(3) 0.3497(2) 0.46981(15) 0.0520(5) Uani d . P D 0.929(2) A 1
H H4A1 0.4718 0.361 0.4489 0.062 Uiso calc U P R 0.929(2) A 1
H H4A2 0.6821 0.4211 0.4513 0.062 Uiso calc U P R 0.929(2) A 1
C C5A 0.5558(3) 0.18905(18) 0.39106(14) 0.0437(4) Uani d . P D 0.929(2) A 1
H H5A1 0.545 0.1707 0.3032 0.052 Uiso calc U P R 0.929(2) A 1
H H5A2 0.4437 0.1175 0.4013 0.052 Uiso calc U P R 0.929(2) A 1
C C6A 0.71010(19) 0.15826(16) 0.42468(13) 0.0353(4) Uani d . P D 0.929(2) A 1
H H6A 0.6726 0.0469 0.3807 0.042 Uiso calc U P R 0.929(2) A 1
C C7A 0.8807(3) 0.2341(2) 0.38241(14) 0.0490(5) Uani d . P D 0.929(2) A 1
H H7A1 0.8559 0.2007 0.2921 0.059 Uiso calc U P R 0.929(2) A 1
H H7A2 0.9209 0.3449 0.4229 0.059 Uiso calc U P R 0.929(2) A 1
C C8A 1.0258(3) 0.1953(3) 0.4136(2) 0.0716(8) Uani d . P D 0.929(2) A 1
H H8A1 1.1347 0.2463 0.3859 0.086 Uiso calc U P R 0.929(2) A 1
H H8A2 0.9883 0.085 0.3692 0.086 Uiso calc U P R 0.929(2) A 1
C C9A 1.0678(3) 0.2444(3) 0.55387(18) 0.0589(6) Uani d . P D 0.929(2) A 1
H H9A1 1.1598 0.2138 0.5719 0.071 Uiso calc U P R 0.929(2) A 1
H H9A2 1.1147 0.3555 0.5982 0.071 Uiso calc U P R 0.929(2) A 1
C C10A 0.8986(2) 0.1706(2) 0.59781(15) 0.0468(4) Uani d . P D 0.929(2) A 1
H H10A 0.9249 0.2084 0.6886 0.056 Uiso calc U P R 0.929(2) A 1
H H10B 0.8621 0.0602 0.5612 0.056 Uiso calc U P R 0.929(2) A 1
C C1C 0.8725(17) 0.3583(15) 0.5803(10) 0.032(5) Uiso d . P D 0.071(2) A 2
H H1C 0.993 0.4445 0.6157 0.039 Uiso calc U P R 0.071(2) A 2
C C2C 0.735(2) 0.412(2) 0.6409(15) 0.040(6) Uiso d . P D 0.071(2) A 2
H H2C1 0.7547 0.4355 0.7296 0.048 Uiso calc U P R 0.071(2) A 2
H H2C2 0.7524 0.5062 0.6342 0.048 Uiso calc U P R 0.071(2) A 2
C C3C 0.544(2) 0.297(3) 0.5836(14) 0.048(6) Uiso d . P D 0.071(2) A 2
H H3C1 0.461 0.3409 0.6216 0.057 Uiso calc U P R 0.071(2) A 2
H H3C2 0.5198 0.2072 0.5996 0.057 Uiso calc U P R 0.071(2) A 2
C C4C 0.5129(19) 0.250(3) 0.4447(14) 0.032(5) Uiso d . P D 0.071(2) A 2
H H4C1 0.3903 0.1703 0.4075 0.039 Uiso calc U P R 0.071(2) A 2
H H4C2 0.5254 0.3373 0.429 0.039 Uiso calc U P R 0.071(2) A 2
C C5C 0.6459(18) 0.1898(18) 0.3851(14) 0.026(5) Uiso d . P D 0.071(2) A 2
H H5C1 0.6233 0.1599 0.2952 0.032 Uiso calc U P R 0.071(2) A 2
H H5C2 0.629 0.099 0.3974 0.032 Uiso calc U P R 0.071(2) A 2
C C6C 0.8377(15) 0.3083(16) 0.4398(11) 0.031(4) Uiso d . P D 0.071(2) A 2
H H6C 0.8508 0.3984 0.4261 0.038 Uiso calc U P R 0.071(2) A 2
C C7C 0.968(3) 0.251(3) 0.3741(15) 0.047(7) Uiso d . P D 0.071(2) A 2
H H7C1 0.9013 0.1613 0.2959 0.056 Uiso calc U P R 0.071(2) A 2
H H7C2 1.0532 0.3296 0.3522 0.056 Uiso calc U P R 0.071(2) A 2
C C8C 1.071(2) 0.209(3) 0.4405(17) 0.017(5) Uiso d . P D 0.071(2) A 2
H H8C1 1.1955 0.2862 0.4616 0.02 Uiso calc U P R 0.071(2) A 2
H H8C2 1.0701 0.113 0.3811 0.02 Uiso calc U P R 0.071(2) A 2
C C9C 1.025(3) 0.190(3) 0.5571(17) 0.028(6) Uiso d . P D 0.071(2) A 2
H H9C1 0.9949 0.0843 0.5412 0.034 Uiso calc U P R 0.071(2) A 2
H H9C2 1.1325 0.2552 0.6226 0.034 Uiso calc U P R 0.071(2) A 2
C C10C 0.873(3) 0.228(2) 0.6048(17) 0.035(6) Uiso d . P D 0.071(2) A 2
H H10E 0.8856 0.2562 0.6946 0.042 Uiso calc U P R 0.071(2) A 2
H H10F 0.7589 0.1381 0.5636 0.042 Uiso calc U P R 0.071(2) A 2
C C1B 0.54286(19) 0.79906(16) 0.93604(12) 0.0342(4) Uani d . P D 0.929(2) B 1
H H1B 0.5019 0.8673 0.9182 0.041 Uiso calc U P R 0.929(2) B 1
C C2B 0.4054(2) 0.63716(19) 0.85836(13) 0.0400(4) Uani d . P D 0.929(2) B 1
H H2B1 0.3977 0.6163 0.77 0.048 Uiso calc U P R 0.929(2) B 1
H H2B2 0.4446 0.5659 0.8707 0.048 Uiso calc U P R 0.929(2) B 1
C C3B 0.2224(2) 0.6116(3) 0.89299(15) 0.0517(5) Uani d . P D 0.929(2) B 1
H H3B1 0.1384 0.5048 0.8441 0.062 Uiso calc U P R 0.929(2) B 1
H H3B2 0.1777 0.6754 0.8728 0.062 Uiso calc U P R 0.929(2) B 1
C C4B 0.2297(2) 0.6498(2) 1.03015(15) 0.0520(5) Uani d . P D 0.929(2) B 1
H H4B1 0.2614 0.5784 1.0486 0.062 Uiso calc U P R 0.929(2) B 1
H H4B2 0.1108 0.6384 1.0512 0.062 Uiso calc U P R 0.929(2) B 1
C C5B 0.3665(3) 0.81093(18) 1.10887(14) 0.0436(4) Uani d . P D 0.929(2) B 1
H H5B1 0.3741 0.8296 1.1968 0.052 Uiso calc U P R 0.929(2) B 1
H H5B2 0.3258 0.8823 1.0984 0.052 Uiso calc U P R 0.929(2) B 1
C C6B 0.5518(2) 0.84163(16) 1.07527(12) 0.0348(4) Uani d . P D 0.929(2) B 1
H H6B 0.6254 0.953 1.1193 0.042 Uiso calc U P R 0.929(2) B 1
C C7B 0.6465(3) 0.7659(2) 1.11747(14) 0.0493(5) Uani d . P D 0.929(2) B 1
H H7B1 0.6551 0.7992 1.2077 0.059 Uiso calc U P R 0.929(2) B 1
H H7B2 0.5761 0.6551 1.0769 0.059 Uiso calc U P R 0.929(2) B 1
C C8B 0.8305(3) 0.8046(3) 1.0862(2) 0.0711(9) Uani d . P D 0.929(2) B 1
H H8B1 0.8885 0.7536 1.114 0.085 Uiso calc U P R 0.929(2) B 1
H H8B2 0.9029 0.9148 1.1305 0.085 Uiso calc U P R 0.929(2) B 1
C C9B 0.8235(3) 0.7555(3) 0.94600(17) 0.0580(6) Uani d . P D 0.929(2) B 1
H H9B1 0.946 0.786 0.9281 0.07 Uiso calc U P R 0.929(2) B 1
H H9B2 0.7595 0.6444 0.9016 0.07 Uiso calc U P R 0.929(2) B 1
C C10B 0.7282(3) 0.8293(2) 0.90209(15) 0.0469(4) Uani d . P D 0.929(2) B 1
H H10C 0.7166 0.7914 0.8113 0.056 Uiso calc U P R 0.929(2) B 1
H H10D 0.8018 0.9397 0.9387 0.056 Uiso calc U P R 0.929(2) B 1
C C1D 0.5155(15) 0.6408(15) 0.9204(10) 0.029(4) Uiso d . P D 0.071(2) B 2
H H1D 0.553 0.5562 0.886 0.035 Uiso calc U P R 0.071(2) B 2
C C2D 0.323(2) 0.584(2) 0.8587(15) 0.047(7) Uiso d . P D 0.071(2) B 2
H H2D1 0.3195 0.5588 0.7697 0.057 Uiso calc U P R 0.071(2) B 2
H H2D2 0.2482 0.4898 0.8663 0.057 Uiso calc U P R 0.071(2) B 2
C C3D 0.245(3) 0.698(3) 0.9144(13) 0.044(6) Uiso d . P D 0.071(2) B 2
H H3D1 0.1187 0.6532 0.8755 0.052 Uiso calc U P R 0.071(2) B 2
H H3D2 0.3107 0.788 0.8991 0.052 Uiso calc U P R 0.071(2) B 2
C C4D 0.260(2) 0.744(2) 1.0533(13) 0.027(4) Uiso d . P D 0.071(2) B 2
H H4D1 0.2104 0.819 1.0904 0.033 Uiso calc U P R 0.071(2) B 2
H H4D2 0.1899 0.6542 1.0685 0.033 Uiso calc U P R 0.071(2) B 2
C C5D 0.455(2) 0.8106(17) 1.1125(13) 0.020(4) Uiso d . P D 0.071(2) B 2
H H5D1 0.4649 0.846 1.203 0.024 Uiso calc U P R 0.071(2) B 2
H H5D2 0.5245 0.8985 1.0954 0.024 Uiso calc U P R 0.071(2) B 2
C C6D 0.5300(16) 0.6923(16) 1.0612(10) 0.031(4) Uiso d . P D 0.071(2) B 2
H H6D 0.4539 0.6029 1.0762 0.037 Uiso calc U P R 0.071(2) B 2
C C7D 0.7190(19) 0.753(3) 1.1279(14) 0.039(6) Uiso d . P D 0.071(2) B 2
H H7D1 0.7413 0.8447 1.2042 0.046 Uiso calc U P R 0.071(2) B 2
H H7D2 0.7268 0.6769 1.1529 0.046 Uiso calc U P R 0.071(2) B 2
C C8D 0.860(2) 0.791(3) 1.0584(18) 0.025(6) Uiso d . P D 0.071(2) B 2
H H8D1 0.9023 0.7099 1.0338 0.029 Uiso calc U P R 0.071(2) B 2
H H8D2 0.9599 0.8843 1.1172 0.029 Uiso calc U P R 0.071(2) B 2
C C9D 0.8327(19) 0.814(2) 0.9443(16) 0.027(6) Uiso d . P D 0.071(2) B 2
H H9D1 0.9045 0.9215 0.9632 0.032 Uiso calc U P R 0.071(2) B 2
H H9D2 0.8791 0.7535 0.8783 0.032 Uiso calc U P R 0.071(2) B 2
C C10D 0.643(2) 0.772(2) 0.8956(15) 0.029(5) Uiso d . P D 0.071(2) B 2
H H10G 0.6273 0.7437 0.8058 0.035 Uiso calc U P R 0.071(2) B 2
H H10H 0.6149 0.8607 0.9361 0.035 Uiso calc U P R 0.071(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 . . 112.68(13) ?
C2A C1A C6A . . 111.86(12) ?
C10A C1A C6A . . 110.75(12) ?
C2A C1A H1A . . 107.1 ?
C10A C1A H1A . . 107.1 ?
C6A C1A H1A . . 107.1 ?
C3A C2A C1A . . 111.20(14) ?
C3A C2A H2A1 . . 109.4 ?
C1A C2A H2A1 . . 109.4 ?
C3A C2A H2A2 . . 109.4 ?
C1A C2A H2A2 . . 109.4 ?
H2A1 C2A H2A2 . . 108.0 ?
C2A C3A C4A . . 111.09(13) ?
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 . . 111.29(14) ?
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 . . 112.78(13) ?
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(14) ?
C5A C6A C1A . . 110.69(12) ?
C7A C6A C1A . . 111.42(12) ?
C5A C6A H6A . . 107.0 ?
C7A C6A H6A . . 107.0 ?
C1A C6A H6A . . 107.0 ?
C8A C7A C6A . . 111.08(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 . . 111.15(16) ?
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 . . 109.55(17) ?
C10A C9A H9A1 . . 109.8 ?
C8A C9A H9A1 . . 109.8 ?
C10A C9A H9A2 . . 109.8 ?
C8A C9A H9A2 . . 109.8 ?
H9A1 C9A H9A2 . . 108.2 ?
C9A C10A C1A . . 113.32(17) ?
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 . . 111.9(11) ?
C10C C1C C6C . . 109.0(10) ?
C2C C1C C6C . . 110.9(9) ?
C10C C1C H1C . . 108.3 ?
C2C C1C H1C . . 108.3 ?
C6C C1C H1C . . 108.3 ?
C3C C2C C1C . . 113.3(11) ?
C3C C2C H2C1 . . 108.9 ?
C1C C2C H2C1 . . 108.9 ?
C3C C2C H2C2 . . 108.9 ?
C1C C2C H2C2 . . 108.9 ?
H2C1 C2C H2C2 . . 107.7 ?
C2C C3C C4C . . 110.1(11) ?
C2C C3C H3C1 . . 109.6 ?
C4C C3C H3C1 . . 109.6 ?
C2C C3C H3C2 . . 109.6 ?
C4C C3C H3C2 . . 109.6 ?
H3C1 C3C H3C2 . . 108.2 ?
C5C C4C C3C . . 110.7(11) ?
C5C C4C H4C1 . . 109.5 ?
C3C C4C H4C1 . . 109.5 ?
C5C C4C H4C2 . . 109.5 ?
C3C C4C H4C2 . . 109.5 ?
H4C1 C4C H4C2 . . 108.1 ?
C4C C5C C6C . . 111.5(10) ?
C4C C5C H5C1 . . 109.3 ?
C6C C5C H5C1 . . 109.3 ?
C4C C5C H5C2 . . 109.3 ?
C6C C5C H5C2 . . 109.3 ?
H5C1 C5C H5C2 . . 108.0 ?
C7C C6C C5C . . 110.9(11) ?
C7C C6C C1C . . 113.3(9) ?
C5C C6C C1C . . 109.6(9) ?
C7C C6C H6C . . 107.6 ?
C5C C6C H6C . . 107.6 ?
C1C C6C H6C . . 107.6 ?
C8C C7C C6C . . 117.0(10) ?
C8C C7C H7C1 . . 108.0 ?
C6C C7C H7C1 . . 108.0 ?
C8C C7C H7C2 . . 108.0 ?
C6C C7C H7C2 . . 108.0 ?
H7C1 C7C H7C2 . . 107.3 ?
C7C C8C C9C . . 122.6(10) ?
C7C C8C H8C1 . . 106.7 ?
C9C C8C H8C1 . . 106.7 ?
C7C C8C H8C2 . . 106.7 ?
C9C C8C H8C2 . . 106.7 ?
H8C1 C8C H8C2 . . 106.6 ?
C10C C9C C8C . . 115.3(10) ?
C10C C9C H9C1 . . 108.4 ?
C8C C9C H9C1 . . 108.4 ?
C10C C9C H9C2 . . 108.4 ?
C8C C9C H9C2 . . 108.4 ?
H9C1 C9C H9C2 . . 107.5 ?
C9C C10C C1C . . 110.5(10) ?
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 ?
C2B C1B C10B . . 112.89(13) ?
C2B C1B C6B . . 111.70(12) ?
C10B C1B C6B . . 110.81(12) ?
C2B C1B H1B . . 107.0 ?
C10B C1B H1B . . 107.0 ?
C6B C1B H1B . . 107.0 ?
C3B C2B C1B . . 111.55(14) ?
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 . . 111.10(13) ?
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 . . 111.11(14) ?
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 . . 112.77(13) ?
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 . . 113.37(14) ?
C7B C6B C1B . . 111.44(12) ?
C5B C6B C1B . . 110.70(12) ?
C7B C6B H6B . . 107.0 ?
C5B C6B H6B . . 107.0 ?
C1B C6B H6B . . 107.0 ?
C8B C7B C6B . . 111.06(15) ?
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 ?
C7B C8B C9B . . 111.19(16) ?
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 . . 109.54(17) ?
C10B C9B H9B1 . . 109.8 ?
C8B C9B H9B1 . . 109.8 ?
C10B C9B H9B2 . . 109.8 ?
C8B C9B H9B2 . . 109.8 ?
H9B1 C9B H9B2 . . 108.2 ?
C9B C10B C1B . . 113.30(16) ?
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 . . 111.5(10) ?
C10D C1D C6D . . 108.8(9) ?
C2D C1D C6D . . 110.9(9) ?
C10D C1D H1D . . 108.5 ?
C2D C1D H1D . . 108.5 ?
C6D C1D H1D . . 108.5 ?
C3D C2D C1D . . 113.0(11) ?
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 . . 109.4(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 ?
C5D C4D C3D . . 109.5(10) ?
C5D C4D H4D1 . . 109.8 ?
C3D C4D H4D1 . . 109.8 ?
C5D C4D H4D2 . . 109.8 ?
C3D C4D H4D2 . . 109.8 ?
H4D1 C4D H4D2 . . 108.2 ?
C4D C5D C6D . . 110.4(10) ?
C4D C5D H5D1 . . 109.6 ?
C6D C5D H5D1 . . 109.6 ?
C4D C5D H5D2 . . 109.6 ?
C6D C5D H5D2 . . 109.6 ?
H5D1 C5D H5D2 . . 108.1 ?
C7D C6D C5D . . 110.9(11) ?
C7D C6D C1D . . 113.2(8) ?
C5D C6D C1D . . 108.6(9) ?
C7D C6D H6D . . 108.0 ?
C5D C6D H6D . . 108.0 ?
C1D C6D H6D . . 108.0 ?
C8D C7D C6D . . 116.1(10) ?
C8D C7D H7D1 . . 108.3 ?
C6D C7D H7D1 . . 108.3 ?
C8D C7D H7D2 . . 108.3 ?
C6D C7D H7D2 . . 108.3 ?
H7D1 C7D H7D2 . . 107.4 ?
C7D C8D C9D . . 122.7(11) ?
C7D C8D H8D1 . . 106.7 ?
C9D C8D H8D1 . . 106.7 ?
C7D C8D H8D2 . . 106.7 ?
C9D C8D H8D2 . . 106.7 ?
H8D1 C8D H8D2 . . 106.6 ?
C10D C9D C8D . . 115.4(10) ?
C10D C9D H9D1 . . 108.4 ?
C8D C9D H9D1 . . 108.4 ?
C10D C9D H9D2 . . 108.4 ?
C8D C9D H9D2 . . 108.4 ?
H9D1 C9D H9D2 . . 107.5 ?
C9D C10D C1D . . 110.3(10) ?
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 C2A . 1.528(2) ?
C1A C10A . 1.530(2) ?
C1A C6A . 1.5408(19) ?
C1A H1A . 1.0 ?
C2A C3A . 1.524(2) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.525(2) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.523(2) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.527(2) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.530(2) ?
C6A H6A . 1.0 ?
C7A C8A . 1.504(3) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C9A . 1.546(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 . 1.528(10) ?
C1C C2C . 1.529(9) ?
C1C C6C . 1.542(9) ?
C1C H1C . 1.0 ?
C2C C3C . 1.518(10) ?
C2C H2C1 . 0.99 ?
C2C H2C2 . 0.99 ?
C3C C4C . 1.527(10) ?
C3C H3C1 . 0.99 ?
C3C H3C2 . 0.99 ?
C4C C5C . 1.521(10) ?
C4C H4C1 . 0.99 ?
C4C H4C2 . 0.99 ?
C5C C6C . 1.529(10) ?
C5C H5C1 . 0.99 ?
C5C H5C2 . 0.99 ?
C6C C7C . 1.518(9) ?
C6C H6C . 1.0 ?
C7C C8C . 1.453(9) ?
C7C H7C1 . 0.99 ?
C7C H7C2 . 0.99 ?
C8C C9C . 1.516(9) ?
C8C H8C1 . 0.99 ?
C8C H8C2 . 0.99 ?
C9C C10C . 1.511(10) ?
C9C H9C1 . 0.99 ?
C9C H9C2 . 0.99 ?
C10C H10E . 0.99 ?
C10C H10F . 0.99 ?
C1B C2B . 1.531(2) ?
C1B C10B . 1.532(2) ?
C1B C6B . 1.5410(19) ?
C1B H1B . 1.0 ?
C2B C3B . 1.521(2) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.525(2) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B C5B . 1.527(2) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.529(2) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.527(2) ?
C6B H6B . 1.0 ?
C7B C8B . 1.506(3) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C9B . 1.545(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 . 1.530(10) ?
C1D C2D . 1.534(9) ?
C1D C6D . 1.545(9) ?
C1D H1D . 1.0 ?
C2D C3D . 1.520(10) ?
C2D H2D1 . 0.99 ?
C2D H2D2 . 0.99 ?
C3D C4D . 1.529(10) ?
C3D H3D1 . 0.99 ?
C3D H3D2 . 0.99 ?
C4D C5D . 1.526(10) ?
C4D H4D1 . 0.99 ?
C4D H4D2 . 0.99 ?
C5D C6D . 1.534(10) ?
C5D H5D1 . 0.99 ?
C5D H5D2 . 0.99 ?
C6D C7D . 1.521(9) ?
C6D H6D . 1.0 ?
C7D C8D . 1.455(10) ?
C7D H7D1 . 0.99 ?
C7D H7D2 . 0.99 ?
C8D C9D . 1.515(9) ?
C8D H8D1 . 0.99 ?
C8D H8D2 . 0.99 ?
C9D C10D . 1.505(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 C1A C2A C3A . . . . -178.99(13) ?
C6A C1A C2A C3A . . . . 55.47(17) ?
C1A C2A C3A C4A . . . . -56.3(2) ?
C2A C3A C4A C5A . . . . 55.5(2) ?
C3A C4A C5A C6A . . . . -54.5(2) ?
C4A C5A C6A C7A . . . . -73.06(19) ?
C4A C5A C6A C1A . . . . 52.97(19) ?
C2A C1A C6A C5A . . . . -53.26(16) ?
C10A C1A C6A C5A . . . . -179.86(14) ?
C2A C1A C6A C7A . . . . 73.84(16) ?
C10A C1A C6A C7A . . . . -52.76(17) ?
C5A C6A C7A C8A . . . . -177.86(14) ?
C1A C6A C7A C8A . . . . 56.51(18) ?
C6A C7A C8A C9A . . . . -58.6(3) ?
C7A C8A C9A C10A . . . . 57.0(3) ?
C8A C9A C10A C1A . . . . -54.6(3) ?
C2A C1A C10A C9A . . . . -73.13(18) ?
C6A C1A C10A C9A . . . . 53.0(2) ?
C10C C1C C2C C3C . . . . -67.8(18) ?
C6C C1C C2C C3C . . . . 54.2(17) ?
C1C C2C C3C C4C . . . . -55.(2) ?
C2C C3C C4C C5C . . . . 56.(2) ?
C3C C4C C5C C6C . . . . -59.(2) ?
C4C C5C C6C C7C . . . . -176.5(13) ?
C4C C5C C6C C1C . . . . 57.7(17) ?
C10C C1C C6C C7C . . . . -55.2(15) ?
C2C C1C C6C C7C . . . . -178.8(14) ?
C10C C1C C6C C5C . . . . 69.3(14) ?
C2C C1C C6C C5C . . . . -54.3(14) ?
C5C C6C C7C C8C . . . . -107.(2) ?
C1C C6C C7C C8C . . . . 17.(2) ?
C6C C7C C8C C9C . . . . 13.(3) ?
C7C C8C C9C C10C . . . . -4.(3) ?
C8C C9C C10C C1C . . . . -34.(3) ?
C2C C1C C10C C9C . . . . -173.2(14) ?
C6C C1C C10C C9C . . . . 63.8(17) ?
C10B C1B C2B C3B . . . . -179.11(13) ?
C6B C1B C2B C3B . . . . 55.23(17) ?
C1B C2B C3B C4B . . . . -56.2(2) ?
C2B C3B C4B C5B . . . . 55.5(2) ?
C3B C4B C5B C6B . . . . -54.7(2) ?
C4B C5B C6B C7B . . . . -72.87(19) ?
C4B C5B C6B C1B . . . . 53.21(19) ?
C2B C1B C6B C7B . . . . 74.10(16) ?
C10B C1B C6B C7B . . . . -52.70(17) ?
C2B C1B C6B C5B . . . . -53.05(16) ?
C10B C1B C6B C5B . . . . -179.86(13) ?
C5B C6B C7B C8B . . . . -177.89(15) ?
C1B C6B C7B C8B . . . . 56.42(19) ?
C6B C7B C8B C9B . . . . -58.7(3) ?
C7B C8B C9B C10B . . . . 57.0(3) ?
C8B C9B C10B C1B . . . . -54.5(3) ?
C2B C1B C10B C9B . . . . -73.21(19) ?
C6B C1B C10B C9B . . . . 52.93(19) ?
C10D C1D C2D C3D . . . . -66.9(18) ?
C6D C1D C2D C3D . . . . 54.5(17) ?
C1D C2D C3D C4D . . . . -56.(2) ?
C2D C3D C4D C5D . . . . 58.8(19) ?
C3D C4D C5D C6D . . . . -62.7(18) ?
C4D C5D C6D C7D . . . . -174.8(12) ?
C4D C5D C6D C1D . . . . 60.2(15) ?
C10D C1D C6D C7D . . . . -55.9(14) ?
C2D C1D C6D C7D . . . . -178.9(13) ?
C10D C1D C6D C5D . . . . 67.8(13) ?
C2D C1D C6D C5D . . . . -55.2(14) ?
C5D C6D C7D C8D . . . . -107.(2) ?
C1D C6D C7D C8D . . . . 15.(2) ?
C6D C7D C8D C9D . . . . 18.(3) ?
C7D C8D C9D C10D . . . . -9.(3) ?
C8D C9D C10D C1D . . . . -32.(3) ?
C2D C1D C10D C9D . . . . -173.3(14) ?
C6D C1D C10D C9D . . . . 64.1(16) ?
