#------------------------------------------------------------------------------
#$Date: 2023-05-06 13:44:23 +0300 (Sat, 06 May 2023) $
#$Revision: 283577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/27/2022712.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_2022712
loop_
_publ_author_name
'Clapham, Margaret L.'
'Douglas, Christopher J.'
_publ_section_title
;
 Two new cases of polymorphism in diagonally substituted rubrene
 derivatives.
;
_journal_coeditor_code           JY2028
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              406
_journal_page_last               409
_journal_paper_doi               10.1107/S2056989023002736
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C50 H44'
_chemical_formula_moiety         'C50 H44'
_chemical_formula_structural     'C50 H44'
_chemical_formula_sum            'C50 H44'
_chemical_formula_weight         644.85
_chemical_name_systematic
;
5,11-Bis(4-tert-butylphenyl)-6,12-diphenylnaphthacene
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.928(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.527(3)
_cell_length_b                   9.0277(10)
_cell_length_c                   17.764(2)
_cell_measurement_reflns_used    3136
_cell_measurement_temperature    292.0(10)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      3.00
_cell_volume                     3752.8(8)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      292.0(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Brucker SMART CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31129
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         0.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            'translucent orange'
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.210
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1913
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0241P)²+4.9951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                3478
_reflns_number_total             6626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jy2028sup1.cif
_cod_data_source_block           PIFHOC
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_hydrogens' value 'difmap and geom'
was changed to 'mixed'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 2022709--2022712.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.4082(2) 0.7231(5) 0.3755(3) 0.0571(13) Uani d . 1 1 . .
C C2 0.43973(19) 0.6785(5) 0.4434(3) 0.0544(13) Uani d . 1 1 . .
C C3 0.35092(18) 0.7072(5) 0.3654(2) 0.0444(11) Uani d . 1 1 . .
C C4 0.41355(18) 0.6099(5) 0.4982(3) 0.0481(12) Uani d . 1 1 . .
C C5 0.32005(16) 0.6423(4) 0.4231(2) 0.0388(10) Uani d . 1 1 . .
C C6 0.35296(15) 0.5814(4) 0.4884(2) 0.0352(10) Uani d . 1 1 . .
C C7 0.26002(16) 0.6412(4) 0.4184(2) 0.0378(10) Uani d . 1 1 . .
C C8 0.32605(15) 0.4935(4) 0.5393(2) 0.0356(10) Uani d . 1 1 . .
C C9 0.23227(15) 0.5692(4) 0.4762(2) 0.0350(10) Uani d . 1 1 . .
C C10 0.26556(15) 0.4713(4) 0.5276(2) 0.0357(10) Uani d . 1 1 . .
C C11 0.17319(15) 0.5862(4) 0.4856(2) 0.0353(10) Uani d . 1 1 . .
C C12 0.23732(16) 0.3584(4) 0.5653(2) 0.0370(10) Uani d . 1 1 . .
C C13 0.14684(15) 0.4909(4) 0.5329(2) 0.0360(10) Uani d . 1 1 . .
C C14 0.17806(16) 0.3674(4) 0.5681(2) 0.0387(10) Uani d . 1 1 . .
C C15 0.08776(17) 0.5078(5) 0.5463(2) 0.0464(11) Uani d . 1 1 . .
C C16 0.14702(19) 0.2603(5) 0.6065(3) 0.0512(12) Uani d . 1 1 . .
C C17 0.0615(2) 0.4075(6) 0.5867(3) 0.0550(13) Uani d . 1 1 . .
C C18 0.0911(2) 0.2800(6) 0.6153(3) 0.0604(14) Uani d . 1 1 . .
C C20 0.22674(17) 0.6982(5) 0.3482(2) 0.0483(11) Uani d . 1 1 . .
C C21 0.2261(2) 0.8465(6) 0.3280(3) 0.0723(16) Uani d . 1 1 . .
C C22 0.1970(3) 0.8925(10) 0.2595(5) 0.106(3) Uani d . 1 1 . .
C C23 0.1690(3) 0.7895(13) 0.2123(4) 0.120(4) Uani d . 1 1 . .
C C24 0.1700(3) 0.6451(11) 0.2308(3) 0.105(3) Uani d . 1 1 . .
C C25 0.1988(2) 0.5961(7) 0.2987(3) 0.0669(15) Uani d . 1 1 . .
C C30 0.35873(15) 0.4391(4) 0.6107(2) 0.0375(10) Uani d . 1 1 . .
C C31 0.40131(16) 0.3323(5) 0.6126(2) 0.0444(11) Uani d . 1 1 . .
C C32 0.42905(18) 0.2851(5) 0.6807(3) 0.0487(12) Uani d . 1 1 . .
C C33 0.41595(18) 0.3416(5) 0.7495(2) 0.0488(11) Uani d . 1 1 . .
C C34 0.3746(2) 0.4500(5) 0.7468(2) 0.0519(12) Uani d . 1 1 . .
C C35 0.34595(19) 0.4986(5) 0.6788(2) 0.0486(12) Uani d . 1 1 . .
C C36 0.4456(2) 0.2853(6) 0.8254(3) 0.0669(14) Uani d . 1 1 . .
C C37 0.4903(4) 0.3883(8) 0.8554(4) 0.202(5) Uani d . 1 1 . .
H H37A 0.5054 0.3571 0.9052 0.303 Uiso calc R 1 1 . .
H H37B 0.4745 0.4860 0.8580 0.303 Uiso calc R 1 1 . .
H H37C 0.5204 0.3893 0.8228 0.303 Uiso calc R 1 1 . .
C C38 0.4708(3) 0.1331(7) 0.8175(3) 0.146(3) Uani d . 1 1 . .
H H38A 0.5047 0.1407 0.7920 0.219 Uiso calc R 1 1 . .
H H38B 0.4435 0.0710 0.7886 0.219 Uiso calc R 1 1 . .
H H38C 0.4802 0.0908 0.8667 0.219 Uiso calc R 1 1 . .
C C39 0.4024(4) 0.2652(12) 0.8809(4) 0.218(6) Uani d . 1 1 . .
H H39A 0.4184 0.2046 0.9222 0.327 Uiso calc R 1 1 . .
H H39B 0.3689 0.2180 0.8563 0.327 Uiso calc R 1 1 . .
H H39C 0.3922 0.3601 0.8999 0.327 Uiso calc R 1 1 . .
C C40 0.14101(16) 0.7183(4) 0.4525(2) 0.0371(10) Uani d . 1 1 . .
C C41 0.15368(19) 0.8579(5) 0.4817(2) 0.0491(12) Uani d . 1 1 . .
C C42 0.1243(2) 0.9821(5) 0.4531(3) 0.0579(13) Uani d . 1 1 . .
C C43 0.08086(18) 0.9718(5) 0.3945(2) 0.0446(11) Uani d . 1 1 . .
C C44 0.06779(18) 0.8326(5) 0.3667(2) 0.0490(12) Uani d . 1 1 . .
C C45 0.09662(17) 0.7067(5) 0.3952(2) 0.0437(11) Uani d . 1 1 . .
C C46 0.0491(2) 1.1098(5) 0.3632(3) 0.0653(14) Uani d . 1 1 . .
C C47 0.0073(3) 1.1571(8) 0.4184(4) 0.166(4) Uani d . 1 1 . .
H H47A 0.0282 1.1912 0.4645 0.249 Uiso calc R 1 1 . .
H H47B -0.0161 1.0743 0.4292 0.249 Uiso calc R 1 1 . .
H H47C -0.0164 1.2357 0.3965 0.249 Uiso calc R 1 1 . .
C C48 0.0899(3) 1.2343(6) 0.3525(4) 0.147(3) Uani d . 1 1 . .
H H48A 0.1074 1.2666 0.4009 0.220 Uiso calc R 1 1 . .
H H48B 0.0695 1.3154 0.3273 0.220 Uiso calc R 1 1 . .
H H48C 0.1190 1.2005 0.3223 0.220 Uiso calc R 1 1 . .
C C49 0.0140(3) 1.0800(6) 0.2874(3) 0.110(2) Uani d . 1 1 . .
H H49A -0.0043 1.1698 0.2690 0.165 Uiso calc R 1 1 . .
H H49B -0.0145 1.0063 0.2941 0.165 Uiso calc R 1 1 . .
H H49C 0.0388 1.0450 0.2515 0.165 Uiso calc R 1 1 . .
C C50 0.26843(17) 0.2211(5) 0.5919(3) 0.0473(11) Uani d . 1 1 . .
C C51 0.2768(2) 0.1763(6) 0.6668(3) 0.0656(15) Uani d . 1 1 . .
C C52 0.3053(2) 0.0437(8) 0.6856(4) 0.089(2) Uani d . 1 1 . .
C C53 0.3249(3) -0.0439(7) 0.6305(6) 0.103(3) Uani d . 1 1 . .
C C54 0.3169(3) -0.0008(7) 0.5560(5) 0.092(2) Uani d . 1 1 . .
C C55 0.2890(2) 0.1303(5) 0.5368(3) 0.0639(14) Uani d . 1 1 . .
H H1 0.4291(19) 0.759(5) 0.335(2) 0.077 Uiso d . 1 1 . .
H H2 0.4827(19) 0.693(5) 0.454(2) 0.077 Uiso d . 1 1 . .
H H3 0.3284(18) 0.744(5) 0.317(2) 0.077 Uiso d . 1 1 . .
H H4 0.4347(18) 0.574(5) 0.547(2) 0.077 Uiso d . 1 1 . .
H H15 0.0685(18) 0.600(5) 0.524(2) 0.077 Uiso d . 1 1 . .
H H16 0.1680(18) 0.174(5) 0.630(2) 0.077 Uiso d . 1 1 . .
H H17 0.0193(19) 0.428(5) 0.596(2) 0.077 Uiso d . 1 1 . .
H H18 0.0713(19) 0.218(5) 0.644(2) 0.077 Uiso d . 1 1 . .
H H21 0.245(2) 0.918(6) 0.366(3) 0.096 Uiso d . 1 1 . .
H H22 0.197(2) 0.993(6) 0.249(3) 0.096 Uiso d . 1 1 . .
H H23 0.148(2) 0.818(6) 0.163(3) 0.096 Uiso d . 1 1 . .
H H24 0.152(2) 0.564(6) 0.199(3) 0.096 Uiso d . 1 1 . .
H H25 0.201(2) 0.488(6) 0.316(3) 0.096 Uiso d . 1 1 . .
H H31 0.4121(18) 0.287(5) 0.565(2) 0.077 Uiso d . 1 1 . .
H H32 0.4602(19) 0.215(5) 0.678(2) 0.077 Uiso d . 1 1 . .
H H34 0.3639(18) 0.496(5) 0.793(2) 0.077 Uiso d . 1 1 . .
H H35 0.3160(18) 0.572(5) 0.681(2) 0.077 Uiso d . 1 1 . .
H H41 0.1844(18) 0.866(5) 0.523(2) 0.077 Uiso d . 1 1 . .
H H42 0.1385(18) 1.075(5) 0.476(2) 0.077 Uiso d . 1 1 . .
H H44 0.0400(18) 0.817(5) 0.325(2) 0.077 Uiso d . 1 1 . .
H H45 0.0856(18) 0.607(5) 0.373(2) 0.077 Uiso d . 1 1 . .
H H51 0.263(2) 0.241(6) 0.706(3) 0.096 Uiso d . 1 1 . .
H H52 0.310(2) 0.018(6) 0.736(3) 0.096 Uiso d . 1 1 . .
H H53 0.346(2) -0.140(6) 0.646(3) 0.096 Uiso d . 1 1 . .
H H54 0.329(2) -0.069(6) 0.514(3) 0.096 Uiso d . 1 1 . .
H H55 0.281(2) 0.163(5) 0.480(3) 0.096 Uiso d . 1 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
C3 C1 C2 . . 121.0(4) no
C3 C1 H1 . . 121(3) no
C2 C1 H1 . . 118(3) no
C4 C2 C1 . . 120.5(4) no
C4 C2 H2 . . 117(2) no
C1 C2 H2 . . 123(2) no
C1 C3 C5 . . 121.3(4) no
C1 C3 H3 . . 120(2) no
C5 C3 H3 . . 118(2) no
C2 C4 C6 . . 120.8(4) no
C2 C4 H4 . . 123(2) no
C6 C4 H4 . . 116(2) no
C7 C5 C6 . . 119.9(4) no
C7 C5 C3 . . 122.6(4) no
C6 C5 C3 . . 117.5(4) no
C8 C6 C5 . . 119.7(3) no
C8 C6 C4 . . 122.0(4) no
C5 C6 C4 . . 118.2(4) no
C5 C7 C9 . . 119.5(3) no
C5 C7 C20 . . 118.8(4) no
C9 C7 C20 . . 121.2(3) no
C6 C8 C10 . . 119.6(3) no
C6 C8 C30 . . 120.4(3) no
C10 C8 C30 . . 119.5(3) no
C11 C9 C7 . . 124.0(3) no
C11 C9 C10 . . 117.7(3) no
C7 C9 C10 . . 118.4(3) no
C12 C10 C8 . . 122.6(3) no
C12 C10 C9 . . 119.2(3) no
C8 C10 C9 . . 118.2(3) no
C13 C11 C9 . . 120.3(3) no
C13 C11 C40 . . 119.3(3) no
C9 C11 C40 . . 119.9(3) no
C14 C12 C10 . . 119.3(3) no
C14 C12 C50 . . 119.6(4) no
C10 C12 C50 . . 120.5(3) no
C11 C13 C14 . . 120.1(3) no
C11 C13 C15 . . 122.1(4) no
C14 C13 C15 . . 117.8(4) no
C12 C14 C16 . . 122.5(4) no
C12 C14 C13 . . 119.6(4) no
C16 C14 C13 . . 117.9(4) no
C17 C15 C13 . . 121.4(4) no
C17 C15 H15 . . 123(3) no
C13 C15 H15 . . 115(3) no
C18 C16 C14 . . 121.2(4) no
C18 C16 H16 . . 120(3) no
C14 C16 H16 . . 119(3) no
C15 C17 C18 . . 120.2(4) no
C15 C17 H17 . . 118(2) no
C18 C17 H17 . . 122(2) no
C16 C18 C17 . . 121.0(5) no
C16 C18 H18 . . 123(3) no
C17 C18 H18 . . 116(3) no
C21 C20 C25 . . 119.0(5) no
C21 C20 C7 . . 122.6(4) no
C25 C20 C7 . . 118.2(4) no
C20 C21 C22 . . 120.2(6) no
C20 C21 H21 . . 117(3) no
C22 C21 H21 . . 123(3) no
C23 C22 C21 . . 119.4(7) no
C23 C22 H22 . . 123(4) no
C21 C22 H22 . . 118(4) no
C24 C23 C22 . . 120.8(7) no
C24 C23 H23 . . 118(3) no
C22 C23 H23 . . 122(3) no
C23 C24 C25 . . 120.9(7) no
C23 C24 H24 . . 126(3) no
C25 C24 H24 . . 113(3) no
C20 C25 C24 . . 119.5(6) no
C20 C25 H25 . . 116(3) no
C24 C25 H25 . . 124(3) no
C35 C30 C31 . . 118.0(4) no
C35 C30 C8 . . 118.3(3) no
C31 C30 C8 . . 123.6(4) no
C32 C31 C30 . . 120.7(4) no
C32 C31 H31 . . 118(3) no
C30 C31 H31 . . 121(3) no
C31 C32 C33 . . 122.0(4) no
C31 C32 H32 . . 117(3) no
C33 C32 H32 . . 121(3) no
C34 C33 C32 . . 116.9(4) no
C34 C33 C36 . . 121.2(4) no
C32 C33 C36 . . 121.9(4) no
C33 C34 C35 . . 122.0(4) no
C33 C34 H34 . . 121(3) no
C35 C34 H34 . . 117(3) no
C30 C35 C34 . . 120.5(4) no
C30 C35 H35 . . 121(3) no
C34 C35 H35 . . 118(3) no
C37 C36 C39 . . 110.3(7) no
C37 C36 C38 . . 109.7(6) no
C39 C36 C38 . . 104.5(6) no
C37 C36 C33 . . 110.7(4) no
C39 C36 C33 . . 109.9(5) no
C38 C36 C33 . . 111.5(4) no
C36 C37 H37A . . 109.5 no
C36 C37 H37B . . 109.5 no
H37A C37 H37B . . 109.5 no
C36 C37 H37C . . 109.5 no
H37A C37 H37C . . 109.5 no
H37B C37 H37C . . 109.5 no
C36 C38 H38A . . 109.5 no
C36 C38 H38B . . 109.5 no
H38A C38 H38B . . 109.5 no
C36 C38 H38C . . 109.5 no
H38A C38 H38C . . 109.5 no
H38B C38 H38C . . 109.5 no
C36 C39 H39A . . 109.5 no
C36 C39 H39B . . 109.5 no
H39A C39 H39B . . 109.5 no
C36 C39 H39C . . 109.5 no
H39A C39 H39C . . 109.5 no
H39B C39 H39C . . 109.5 no
C45 C40 C41 . . 117.5(4) no
C45 C40 C11 . . 122.7(4) no
C41 C40 C11 . . 119.8(3) no
C40 C41 C42 . . 121.3(4) no
C40 C41 H41 . . 118(3) no
C42 C41 H41 . . 121(3) no
C43 C42 C41 . . 121.5(4) no
C43 C42 H42 . . 124(3) no
C41 C42 H42 . . 114(3) no
C44 C43 C42 . . 116.9(4) no
C44 C43 C46 . . 122.1(4) no
C42 C43 C46 . . 121.0(4) no
C43 C44 C45 . . 122.3(4) no
C43 C44 H44 . . 122(3) no
C45 C44 H44 . . 116(3) no
C40 C45 C44 . . 120.5(4) no
C40 C45 H45 . . 120(3) no
C44 C45 H45 . . 120(3) no
C48 C46 C47 . . 109.6(6) no
C48 C46 C49 . . 108.3(5) no
C47 C46 C49 . . 107.0(5) no
C48 C46 C43 . . 111.1(4) no
C47 C46 C43 . . 108.6(4) no
C49 C46 C43 . . 112.1(4) no
C46 C47 H47A . . 109.5 no
C46 C47 H47B . . 109.5 no
H47A C47 H47B . . 109.5 no
C46 C47 H47C . . 109.5 no
H47A C47 H47C . . 109.5 no
H47B C47 H47C . . 109.5 no
C46 C48 H48A . . 109.5 no
C46 C48 H48B . . 109.5 no
H48A C48 H48B . . 109.5 no
C46 C48 H48C . . 109.5 no
H48A C48 H48C . . 109.5 no
H48B C48 H48C . . 109.5 no
C46 C49 H49A . . 109.5 no
C46 C49 H49B . . 109.5 no
H49A C49 H49B . . 109.5 no
C46 C49 H49C . . 109.5 no
H49A C49 H49C . . 109.5 no
H49B C49 H49C . . 109.5 no
C51 C50 C55 . . 118.4(5) no
C51 C50 C12 . . 124.2(4) no
C55 C50 C12 . . 117.3(4) no
C50 C51 C52 . . 119.8(6) no
C50 C51 H51 . . 119(3) no
C52 C51 H51 . . 121(3) no
C53 C52 C51 . . 120.8(6) no
C53 C52 H52 . . 123(3) no
C51 C52 H52 . . 117(4) no
C52 C53 C54 . . 120.0(6) no
C52 C53 H53 . . 119(3) no
C54 C53 H53 . . 121(3) no
C53 C54 C55 . . 119.8(6) no
C53 C54 H54 . . 121(3) no
C55 C54 H54 . . 119(3) no
C54 C55 C50 . . 121.2(6) no
C54 C55 H55 . . 120(3) no
C50 C55 H55 . . 118(3) no
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
C1 C3 . 1.348(6) no
C1 C2 . 1.408(6) no
C1 H1 . 0.97(4) no
C2 C4 . 1.355(6) no
C2 H2 . 1.02(4) no
C3 C5 . 1.439(5) no
C3 H3 . 1.02(4) no
C4 C6 . 1.441(5) no
C4 H4 . 1.01(4) no
C5 C7 . 1.406(5) no
C5 C6 . 1.437(5) no
C6 C8 . 1.402(5) no
C7 C9 . 1.428(5) no
C7 C20 . 1.495(5) no
C8 C10 . 1.431(5) no
C8 C30 . 1.498(5) no
C9 C11 . 1.425(5) no
C9 C10 . 1.443(5) no
C10 C12 . 1.422(5) no
C11 C13 . 1.392(5) no
C11 C40 . 1.499(5) no
C12 C14 . 1.402(5) no
C12 C50 . 1.491(5) no
C13 C14 . 1.442(5) no
C13 C15 . 1.442(5) no
C14 C16 . 1.427(6) no
C15 C17 . 1.346(6) no
C15 H15 . 1.01(4) no
C16 C18 . 1.353(6) no
C16 H16 . 0.99(4) no
C17 C18 . 1.412(7) no
C17 H17 . 1.04(4) no
C18 H18 . 0.92(4) no
C20 C21 . 1.385(6) no
C20 C25 . 1.391(6) no
C21 C22 . 1.397(8) no
C21 H21 . 1.00(5) no
C22 C23 . 1.373(11) no
C22 H22 . 0.93(5) no
C23 C24 . 1.344(11) no
C23 H23 . 1.00(5) no
C24 C25 . 1.392(8) no
C24 H24 . 1.00(5) no
C25 H25 . 1.03(5) no
C30 C35 . 1.384(5) no
C30 C31 . 1.388(5) no
C31 C32 . 1.381(5) no
C31 H31 . 0.99(4) no
C32 C33 . 1.387(6) no
C32 H32 . 0.97(4) no
C33 C34 . 1.378(6) no
C33 C36 . 1.539(6) no
C34 C35 . 1.392(6) no
C34 H34 . 0.98(4) no
C35 H35 . 0.97(4) no
C36 C37 . 1.464(7) no
C36 C39 . 1.498(8) no
C36 C38 . 1.508(7) no
C37 H37A . 0.9600 no
C37 H37B . 0.9600 no
C37 H37C . 0.9600 no
C38 H38A . 0.9600 no
C38 H38B . 0.9600 no
C38 H38C . 0.9600 no
C39 H39A . 0.9600 no
C39 H39B . 0.9600 no
C39 H39C . 0.9600 no
C40 C45 . 1.384(5) no
C40 C41 . 1.384(5) no
C41 C42 . 1.386(6) no
C41 H41 . 0.98(4) no
C42 C43 . 1.385(6) no
C42 H42 . 0.98(4) no
C43 C44 . 1.373(6) no
C43 C46 . 1.528(6) no
C44 C45 . 1.392(6) no
C44 H44 . 0.95(4) no
C45 H45 . 1.00(4) no
C46 C48 . 1.504(7) no
C46 C47 . 1.519(7) no
C46 C49 . 1.528(7) no
C47 H47A . 0.9600 no
C47 H47B . 0.9600 no
C47 H47C . 0.9600 no
C48 H48A . 0.9600 no
C48 H48B . 0.9600 no
C48 H48C . 0.9600 no
C49 H49A . 0.9600 no
C49 H49B . 0.9600 no
C49 H49C . 0.9600 no
C50 C51 . 1.386(6) no
C50 C55 . 1.401(6) no
C51 C52 . 1.395(8) no
C51 H51 . 1.00(5) no
C52 C53 . 1.374(9) no
C52 H52 . 0.92(5) no
C53 C54 . 1.373(9) no
C53 H53 . 1.02(5) no
C54 C55 . 1.379(7) no
C54 H54 . 1.04(5) no
C55 H55 . 1.06(5) no
