#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/16/2221671.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221671
loop_
_publ_author_name
'Briggs, Jonathan B.'
'Jazdzyk, Mikaël D.'
'Miller, Glen P.'
_publ_section_title
;
 1,2-Dimethyl-4,5-diphenylbenzene determined on a Bruker SMART X2S
 benchtop crystallographic system
;
_journal_coeditor_code           FL2245
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1171
_journal_paper_doi               10.1107/S1600536809015311
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H18'
_chemical_formula_moiety         'C20 H18'
_chemical_formula_sum            'C20 H18'
_chemical_formula_weight         258.34
_chemical_name_systematic
;
1,2-Dimethyl-4,5-diphenylbenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.793(3)
_cell_angle_beta                 98.934(3)
_cell_angle_gamma                106.549(2)
_cell_formula_units_Z            4
_cell_length_a                   9.3033(7)
_cell_length_b                   10.7546(9)
_cell_length_c                   16.3322(12)
_cell_measurement_reflns_used    5281
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      1.27
_cell_volume                     1536.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'GIS (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15460
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9969
_exptl_absorpt_correction_T_min  0.9693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1P)²+0.5P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                3881
_reflns_number_total             5450
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fl2245.cif
_cod_data_source_block           I
_cod_database_code               2221671
_cod_database_fobs_code          2221671
loop_
_symmetry_equiv_pos_as_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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.6791(2) 1.08007(18) 0.97275(13) 0.0567(5) Uani d . 1 . .
C C2A 0.6269(2) 1.01769(19) 0.89127(13) 0.0602(5) Uani d . 1 . .
C C3A 0.6488(2) 0.89721(19) 0.87258(12) 0.0595(5) Uani d . 1 . .
H H3A 0.6152 0.8566 0.8181 0.071 Uiso calc R 1 . .
C C4A 0.7186(2) 0.83381(17) 0.93120(11) 0.0527(4) Uani d . 1 . .
C C5A 0.7660(2) 0.89453(17) 1.01371(11) 0.0507(4) Uani d . 1 . .
C C6A 0.7463(2) 1.01665(18) 1.03178(12) 0.0555(5) Uani d . 1 . .
H H6A 0.7800 1.0577 1.0862 0.067 Uiso calc R 1 . .
C C7A 0.6614(3) 1.2118(2) 0.99848(16) 0.0750(6) Uani d . 1 . .
H H7A1 0.6947 1.2338 1.0577 0.112 Uiso calc R 1 . .
H H7A2 0.5562 1.2084 0.9840 0.112 Uiso calc R 1 . .
H H7A3 0.7221 1.2768 0.9701 0.112 Uiso calc R 1 . .
C C8A 0.5478(3) 1.0778(2) 0.82374(16) 0.0822(7) Uani d . 1 . .
H H8A1 0.5130 1.0175 0.7737 0.123 Uiso calc R 1 . .
H H8A2 0.6180 1.1570 0.8129 0.123 Uiso calc R 1 . .
H H8A3 0.4623 1.0970 0.8418 0.123 Uiso calc R 1 . .
C C9A 0.7423(2) 0.70697(18) 0.90456(11) 0.0547(5) Uani d . 1 . .
C C10A 0.6240(3) 0.6064(2) 0.85743(14) 0.0714(6) Uani d . 1 . .
H H10A 0.5287 0.6184 0.8425 0.086 Uiso calc R 1 . .
C C11A 0.6455(3) 0.4888(2) 0.83227(16) 0.0858(7) Uani d . 1 . .
H H11A 0.5645 0.4221 0.8013 0.103 Uiso calc R 1 . .
C C12A 0.7859(3) 0.4703(2) 0.85288(15) 0.0788(7) Uani d . 1 . .
H H12A 0.8006 0.3915 0.8352 0.095 Uiso calc R 1 . .
C C13A 0.9046(3) 0.5682(2) 0.89956(14) 0.0703(6) Uani d . 1 . .
H H13A 0.9996 0.5554 0.9142 0.084 Uiso calc R 1 . .
C C14A 0.8836(2) 0.6858(2) 0.92493(12) 0.0610(5) Uani d . 1 . .
H H14A 0.9652 0.7519 0.9561 0.073 Uiso calc R 1 . .
C C15A 0.8283(2) 0.83145(19) 1.08364(11) 0.0543(5) Uani d . 1 . .
C C16A 0.7485(3) 0.7074(2) 1.09899(14) 0.0686(6) Uani d . 1 . .
H H16A 0.6561 0.6625 1.0646 0.082 Uiso calc R 1 . .
C C17A 0.8049(3) 0.6501(3) 1.16471(17) 0.0899(8) Uani d . 1 . .
H H17A 0.7512 0.5667 1.1743 0.108 Uiso calc R 1 . .
C C18A 0.9418(4) 0.7172(4) 1.21634(16) 0.0999(10) Uani d . 1 . .
H H18A 0.9797 0.6791 1.2610 0.120 Uiso calc R 1 . .
C C19A 1.0214(3) 0.8393(3) 1.20186(15) 0.0925(8) Uani d . 1 . .
H H19A 1.1137 0.8837 1.2365 0.111 Uiso calc R 1 . .
C C20A 0.9653(3) 0.8970(2) 1.13604(13) 0.0712(6) Uani d . 1 . .
H H20A 1.0197 0.9803 1.1269 0.085 Uiso calc R 1 . .
C C1B 0.2893(2) 1.2264(2) 0.56098(18) 0.0736(6) Uani d . 1 . .
C C2B 0.3057(3) 1.2009(2) 0.47854(18) 0.0767(7) Uani d . 1 . .
C C3B 0.2838(2) 1.0722(2) 0.44640(15) 0.0670(6) Uani d . 1 . .
H H3B 0.2929 1.0554 0.3912 0.080 Uiso calc R 1 . .
C C4B 0.2488(2) 0.96758(17) 0.49331(12) 0.0534(4) Uani d . 1 . .
C C5B 0.2360(2) 0.99418(17) 0.57707(13) 0.0549(5) Uani d . 1 . .
C C6B 0.2545(2) 1.12292(19) 0.60791(15) 0.0670(6) Uani d . 1 . .
H H6B 0.2429 1.1400 0.6627 0.080 Uiso calc R 1 . .
C C7B 0.3143(3) 1.3648(2) 0.6001(2) 0.1030(10) Uani d . 1 . .
H H7B1 0.4207 1.4124 0.6084 0.155 Uiso calc R 1 . .
H H7B2 0.2808 1.3622 0.6528 0.155 Uiso calc R 1 . .
H H7B3 0.2570 1.4073 0.5637 0.155 Uiso calc R 1 . .
C C8B 0.3495(4) 1.3080(3) 0.4225(2) 0.1211(12) Uani d . 1 . .
H H8B1 0.2807 1.3598 0.4215 0.182 Uiso calc R 1 . .
H H8B2 0.3436 1.2692 0.3670 0.182 Uiso calc R 1 . .
H H8B3 0.4517 1.3624 0.4437 0.182 Uiso calc R 1 . .
C C9B 0.2263(2) 0.83396(17) 0.45237(11) 0.0508(4) Uani d . 1 . .
C C10B 0.3309(2) 0.8121(2) 0.40513(13) 0.0646(5) Uani d . 1 . .
H H10B 0.4156 0.8809 0.4008 0.077 Uiso calc R 1 . .
C C11B 0.3109(3) 0.6904(3) 0.36479(15) 0.0773(6) Uani d . 1 . .
H H11B 0.3815 0.6779 0.3331 0.093 Uiso calc R 1 . .
C C12B 0.1874(3) 0.5871(2) 0.37099(14) 0.0756(7) Uani d . 1 . .
H H12B 0.1748 0.5049 0.3438 0.091 Uiso calc R 1 . .
C C13B 0.0818(3) 0.6059(2) 0.41787(13) 0.0683(6) Uani d . 1 . .
H H13B -0.0017 0.5363 0.4225 0.082 Uiso calc R 1 . .
C C14B 0.1012(2) 0.72904(18) 0.45784(12) 0.0586(5) Uani d . 1 . .
H H14B 0.0295 0.7416 0.4887 0.070 Uiso calc R 1 . .
C C15B 0.2085(2) 0.89099(18) 0.63430(12) 0.0569(5) Uani d . 1 . .
C C16B 0.2983(3) 0.8077(2) 0.64348(13) 0.0652(5) Uani d . 1 . .
H H16B 0.3765 0.8157 0.6131 0.078 Uiso calc R 1 . .
C C17B 0.2728(3) 0.7128(2) 0.69743(15) 0.0832(7) Uani d . 1 . .
H H17B 0.3336 0.6575 0.7028 0.100 Uiso calc R 1 . .
C C18B 0.1585(4) 0.7000(3) 0.74299(16) 0.0958(9) Uani d . 1 . .
H H18B 0.1418 0.6360 0.7790 0.115 Uiso calc R 1 . .
C C19B 0.0694(4) 0.7813(3) 0.73542(16) 0.0950(9) Uani d . 1 . .
H H19B -0.0081 0.7725 0.7663 0.114 Uiso calc R 1 . .
C C20B 0.0939(3) 0.8768(2) 0.68189(14) 0.0762(6) Uani d . 1 . .
H H20B 0.0330 0.9321 0.6776 0.091 Uiso calc R 1 . .
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
C6A C1A C2A . . 118.28(18) ?
C6A C1A C7A . . 119.56(18) ?
C2A C1A C7A . . 122.15(18) ?
C3A C2A C1A . . 118.55(17) ?
C3A C2A C8A . . 119.69(19) ?
C1A C2A C8A . . 121.76(19) ?
C2A C3A C4A . . 123.52(18) ?
C2A C3A H3A . . 118.2 ?
C4A C3A H3A . . 118.2 ?
C3A C4A C5A . . 117.80(17) ?
C3A C4A C9A . . 119.66(17) ?
C5A C4A C9A . . 122.53(16) ?
C6A C5A C4A . . 118.40(16) ?
C6A C5A C15A . . 118.50(16) ?
C4A C5A C15A . . 123.02(16) ?
C1A C6A C5A . . 123.39(18) ?
C1A C6A H6A . . 118.3 ?
C5A C6A H6A . . 118.3 ?
C1A C7A H7A1 . . 109.5 ?
C1A C7A H7A2 . . 109.5 ?
H7A1 C7A H7A2 . . 109.5 ?
C1A C7A H7A3 . . 109.5 ?
H7A1 C7A H7A3 . . 109.5 ?
H7A2 C7A H7A3 . . 109.5 ?
C2A C8A H8A1 . . 109.5 ?
C2A C8A H8A2 . . 109.5 ?
H8A1 C8A H8A2 . . 109.5 ?
C2A C8A H8A3 . . 109.5 ?
H8A1 C8A H8A3 . . 109.5 ?
H8A2 C8A H8A3 . . 109.5 ?
C10A C9A C14A . . 117.72(19) ?
C10A C9A C4A . . 120.83(18) ?
C14A C9A C4A . . 121.45(17) ?
C11A C10A C9A . . 121.1(2) ?
C11A C10A H10A . . 119.5 ?
C9A C10A H10A . . 119.5 ?
C12A C11A C10A . . 120.2(2) ?
C12A C11A H11A . . 119.9 ?
C10A C11A H11A . . 119.9 ?
C13A C12A C11A . . 119.8(2) ?
C13A C12A H12A . . 120.1 ?
C11A C12A H12A . . 120.1 ?
C12A C13A C14A . . 120.2(2) ?
C12A C13A H13A . . 119.9 ?
C14A C13A H13A . . 119.9 ?
C13A C14A C9A . . 121.0(2) ?
C13A C14A H14A . . 119.5 ?
C9A C14A H14A . . 119.5 ?
C20A C15A C16A . . 118.71(19) ?
C20A C15A C5A . . 120.54(18) ?
C16A C15A C5A . . 120.72(18) ?
C17A C16A C15A . . 120.7(2) ?
C17A C16A H16A . . 119.7 ?
C15A C16A H16A . . 119.7 ?
C16A C17A C18A . . 119.7(3) ?
C16A C17A H17A . . 120.1 ?
C18A C17A H17A . . 120.1 ?
C19A C18A C17A . . 120.1(2) ?
C19A C18A H18A . . 119.9 ?
C17A C18A H18A . . 119.9 ?
C18A C19A C20A . . 120.3(3) ?
C18A C19A H19A . . 119.8 ?
C20A C19A H19A . . 119.8 ?
C19A C20A C15A . . 120.4(2) ?
C19A C20A H20A . . 119.8 ?
C15A C20A H20A . . 119.8 ?
C6B C1B C2B . . 118.5(2) ?
C6B C1B C7B . . 120.1(3) ?
C2B C1B C7B . . 121.3(2) ?
C3B C2B C1B . . 118.8(2) ?
C3B C2B C8B . . 118.4(3) ?
C1B C2B C8B . . 122.8(2) ?
C2B C3B C4B . . 123.0(2) ?
C2B C3B H3B . . 118.5 ?
C4B C3B H3B . . 118.5 ?
C3B C4B C5B . . 118.06(18) ?
C3B C4B C9B . . 118.42(18) ?
C5B C4B C9B . . 123.52(16) ?
C6B C5B C4B . . 118.42(18) ?
C6B C5B C15B . . 119.01(18) ?
C4B C5B C15B . . 122.54(16) ?
C1B C6B C5B . . 123.2(2) ?
C1B C6B H6B . . 118.4 ?
C5B C6B H6B . . 118.4 ?
C1B C7B H7B1 . . 109.5 ?
C1B C7B H7B2 . . 109.5 ?
H7B1 C7B H7B2 . . 109.5 ?
C1B C7B H7B3 . . 109.5 ?
H7B1 C7B H7B3 . . 109.5 ?
H7B2 C7B H7B3 . . 109.5 ?
C2B C8B H8B1 . . 109.5 ?
C2B C8B H8B2 . . 109.5 ?
H8B1 C8B H8B2 . . 109.5 ?
C2B C8B H8B3 . . 109.5 ?
H8B1 C8B H8B3 . . 109.5 ?
H8B2 C8B H8B3 . . 109.5 ?
C14B C9B C10B . . 118.09(18) ?
C14B C9B C4B . . 122.16(17) ?
C10B C9B C4B . . 119.72(17) ?
C11B C10B C9B . . 121.0(2) ?
C11B C10B H10B . . 119.5 ?
C9B C10B H10B . . 119.5 ?
C10B C11B C12B . . 120.5(2) ?
C10B C11B H11B . . 119.7 ?
C12B C11B H11B . . 119.7 ?
C11B C12B C13B . . 119.7(2) ?
C11B C12B H12B . . 120.1 ?
C13B C12B H12B . . 120.1 ?
C12B C13B C14B . . 119.7(2) ?
C12B C13B H13B . . 120.1 ?
C14B C13B H13B . . 120.1 ?
C13B C14B C9B . . 120.9(2) ?
C13B C14B H14B . . 119.5 ?
C9B C14B H14B . . 119.5 ?
C16B C15B C20B . . 117.8(2) ?
C16B C15B C5B . . 121.12(18) ?
C20B C15B C5B . . 121.11(19) ?
C17B C16B C15B . . 120.7(2) ?
C17B C16B H16B . . 119.6 ?
C15B C16B H16B . . 119.6 ?
C18B C17B C16B . . 120.4(3) ?
C18B C17B H17B . . 119.8 ?
C16B C17B H17B . . 119.8 ?
C19B C18B C17B . . 119.9(3) ?
C19B C18B H18B . . 120.0 ?
C17B C18B H18B . . 120.0 ?
C18B C19B C20B . . 120.3(3) ?
C18B C19B H19B . . 119.8 ?
C20B C19B H19B . . 119.8 ?
C19B C20B C15B . . 120.9(2) ?
C19B C20B H20B . . 119.6 ?
C15B C20B H20B . . 119.6 ?
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 C6A . 1.389(3) ?
C1A C2A . 1.397(3) ?
C1A C7A . 1.512(3) ?
C2A C3A . 1.390(3) ?
C2A C8A . 1.513(3) ?
C3A C4A . 1.396(3) ?
C3A H3A . 0.9300 ?
C4A C5A . 1.404(3) ?
C4A C9A . 1.491(3) ?
C5A C6A . 1.396(3) ?
C5A C15A . 1.491(3) ?
C6A H6A . 0.9300 ?
C7A H7A1 . 0.9600 ?
C7A H7A2 . 0.9600 ?
C7A H7A3 . 0.9600 ?
C8A H8A1 . 0.9600 ?
C8A H8A2 . 0.9600 ?
C8A H8A3 . 0.9600 ?
C9A C10A . 1.386(3) ?
C9A C14A . 1.391(3) ?
C10A C11A . 1.382(3) ?
C10A H10A . 0.9300 ?
C11A C12A . 1.371(4) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.371(3) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.381(3) ?
C13A H13A . 0.9300 ?
C14A H14A . 0.9300 ?
C15A C20A . 1.386(3) ?
C15A C16A . 1.390(3) ?
C16A C17A . 1.380(3) ?
C16A H16A . 0.9300 ?
C17A C18A . 1.384(4) ?
C17A H17A . 0.9300 ?
C18A C19A . 1.367(4) ?
C18A H18A . 0.9300 ?
C19A C20A . 1.383(3) ?
C19A H19A . 0.9300 ?
C20A H20A . 0.9300 ?
C1B C6B . 1.384(3) ?
C1B C2B . 1.397(4) ?
C1B C7B . 1.519(3) ?
C2B C3B . 1.394(3) ?
C2B C8B . 1.522(3) ?
C3B C4B . 1.394(3) ?
C3B H3B . 0.9300 ?
C4B C5B . 1.409(3) ?
C4B C9B . 1.488(3) ?
C5B C6B . 1.395(3) ?
C5B C15B . 1.490(3) ?
C6B H6B . 0.9300 ?
C7B H7B1 . 0.9600 ?
C7B H7B2 . 0.9600 ?
C7B H7B3 . 0.9600 ?
C8B H8B1 . 0.9600 ?
C8B H8B2 . 0.9600 ?
C8B H8B3 . 0.9600 ?
C9B C14B . 1.391(3) ?
C9B C10B . 1.391(3) ?
C10B C11B . 1.375(3) ?
C10B H10B . 0.9300 ?
C11B C12B . 1.374(3) ?
C11B H11B . 0.9300 ?
C12B C13B . 1.385(3) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.388(3) ?
C13B H13B . 0.9300 ?
C14B H14B . 0.9300 ?
C15B C16B . 1.389(3) ?
C15B C20B . 1.394(3) ?
C16B C17B . 1.386(3) ?
C16B H16B . 0.9300 ?
C17B C18B . 1.371(4) ?
C17B H17B . 0.9300 ?
C18B C19B . 1.364(4) ?
C18B H18B . 0.9300 ?
C19B C20B . 1.385(3) ?
C19B H19B . 0.9300 ?
C20B H20B . 0.9300 ?
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
C6A C1A C2A C3A . . . . -1.9(3) ?
C7A C1A C2A C3A . . . . 179.46(18) ?
C6A C1A C2A C8A . . . . 178.02(19) ?
C7A C1A C2A C8A . . . . -0.6(3) ?
C1A C2A C3A C4A . . . . 0.9(3) ?
C8A C2A C3A C4A . . . . -179.04(19) ?
C2A C3A C4A C5A . . . . 1.3(3) ?
C2A C3A C4A C9A . . . . -177.72(18) ?
C3A C4A C5A C6A . . . . -2.5(3) ?
C9A C4A C5A C6A . . . . 176.55(16) ?
C3A C4A C5A C15A . . . . 174.07(17) ?
C9A C4A C5A C15A . . . . -6.9(3) ?
C2A C1A C6A C5A . . . . 0.7(3) ?
C7A C1A C6A C5A . . . . 179.40(18) ?
C4A C5A C6A C1A . . . . 1.5(3) ?
C15A C5A C6A C1A . . . . -175.20(17) ?
C3A C4A C9A C10A . . . . -49.2(3) ?
C5A C4A C9A C10A . . . . 131.8(2) ?
C3A C4A C9A C14A . . . . 129.9(2) ?
C5A C4A C9A C14A . . . . -49.1(3) ?
C14A C9A C10A C11A . . . . 0.6(3) ?
C4A C9A C10A C11A . . . . 179.7(2) ?
C9A C10A C11A C12A . . . . -0.8(4) ?
C10A C11A C12A C13A . . . . 0.9(4) ?
C11A C12A C13A C14A . . . . -0.8(3) ?
C12A C13A C14A C9A . . . . 0.6(3) ?
C10A C9A C14A C13A . . . . -0.5(3) ?
C4A C9A C14A C13A . . . . -179.64(17) ?
C6A C5A C15A C20A . . . . -54.4(2) ?
C4A C5A C15A C20A . . . . 129.1(2) ?
C6A C5A C15A C16A . . . . 123.8(2) ?
C4A C5A C15A C16A . . . . -52.7(3) ?
C20A C15A C16A C17A . . . . -0.5(3) ?
C5A C15A C16A C17A . . . . -178.7(2) ?
C15A C16A C17A C18A . . . . 0.5(4) ?
C16A C17A C18A C19A . . . . -0.5(4) ?
C17A C18A C19A C20A . . . . 0.5(4) ?
C18A C19A C20A C15A . . . . -0.5(4) ?
C16A C15A C20A C19A . . . . 0.5(3) ?
C5A C15A C20A C19A . . . . 178.7(2) ?
C6B C1B C2B C3B . . . . 1.2(3) ?
C7B C1B C2B C3B . . . . 179.0(2) ?
C6B C1B C2B C8B . . . . -177.7(2) ?
C7B C1B C2B C8B . . . . 0.1(4) ?
C1B C2B C3B C4B . . . . -1.2(3) ?
C8B C2B C3B C4B . . . . 177.7(2) ?
C2B C3B C4B C5B . . . . -0.3(3) ?
C2B C3B C4B C9B . . . . 179.45(18) ?
C3B C4B C5B C6B . . . . 1.9(3) ?
C9B C4B C5B C6B . . . . -177.88(17) ?
C3B C4B C5B C15B . . . . -176.16(18) ?
C9B C4B C5B C15B . . . . 4.1(3) ?
C2B C1B C6B C5B . . . . 0.5(3) ?
C7B C1B C6B C5B . . . . -177.4(2) ?
C4B C5B C6B C1B . . . . -2.0(3) ?
C15B C5B C6B C1B . . . . 176.11(19) ?
C3B C4B C9B C14B . . . . -131.5(2) ?
C5B C4B C9B C14B . . . . 48.3(3) ?
C3B C4B C9B C10B . . . . 46.9(2) ?
C5B C4B C9B C10B . . . . -133.3(2) ?
C14B C9B C10B C11B . . . . 0.2(3) ?
C4B C9B C10B C11B . . . . -178.27(18) ?
C9B C10B C11B C12B . . . . -0.6(3) ?
C10B C11B C12B C13B . . . . 0.4(3) ?
C11B C12B C13B C14B . . . . 0.3(3) ?
C12B C13B C14B C9B . . . . -0.8(3) ?
C10B C9B C14B C13B . . . . 0.5(3) ?
C4B C9B C14B C13B . . . . 178.92(17) ?
C6B C5B C15B C16B . . . . -127.1(2) ?
C4B C5B C15B C16B . . . . 50.9(3) ?
C6B C5B C15B C20B . . . . 51.4(3) ?
C4B C5B C15B C20B . . . . -130.5(2) ?
C20B C15B C16B C17B . . . . 0.8(3) ?
C5B C15B C16B C17B . . . . 179.38(18) ?
C15B C16B C17B C18B . . . . -0.3(3) ?
C16B C17B C18B C19B . . . . -0.2(4) ?
C17B C18B C19B C20B . . . . 0.0(4) ?
C18B C19B C20B C15B . . . . 0.6(4) ?
C16B C15B C20B C19B . . . . -1.0(3) ?
C5B C15B C20B C19B . . . . -179.6(2) ?
