#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:57:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178830 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/84/4108427.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_4108427
loop_
_publ_author_name
'Cameron L. Hilton'
'Jeremy M. Crowfoot'
'Pawel Rempala'
'Benjamin T. King'
_publ_section_title
;
 18,18'-Dihexyl[9,9']biphenanthro[9,10-b]triphenylene: Construction and
 Consequences of a Profoundly Hindered Aryl-Aryl Single Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13392
_journal_page_last               13399
_journal_paper_doi               10.1021/ja803396n
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C75 H61'
_chemical_formula_weight         962.24
_chemical_name_systematic
; 
 18,18'-Di-n-hexyl[9,9']Bi[phenanthro[9,10-b]triphenylenyl]  
;
_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                104.888(3)
_cell_angle_beta                 96.430(3)
_cell_angle_gamma                94.489(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9148(15)
_cell_length_b                   13.982(2)
_cell_length_c                   21.420(4)
_cell_measurement_reflns_used    246
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      0.5
_cell_volume                     2548.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28421
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_correction_T_min  0.9689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       needle
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         9240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0545
_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)+(0.0712P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                5390
_reflns_number_total             9240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803396n_si_004.cif
_cod_data_source_block           ch240_0m
_cod_original_cell_volume        2548.0(7)
_cod_database_code               4108427
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3136(3) -0.21528(19) 0.12310(12) 0.0246(6) Uani 1 1 d .
H1 H 0.2544 -0.2564 0.1424 0.030 Uiso 1 1 calc R
C2 C 0.3722(3) -0.2585(2) 0.06715(12) 0.0287(6) Uani 1 1 d .
H2 H 0.3556 -0.3285 0.0487 0.034 Uiso 1 1 calc R
C3 C 0.4554(3) -0.1987(2) 0.03803(13) 0.0297(6) Uani 1 1 d .
H3 H 0.4999 -0.2280 0.0004 0.036 Uiso 1 1 calc R
C4 C 0.4738(3) -0.0980(2) 0.06326(12) 0.0256(6) Uani 1 1 d .
H4 H 0.5279 -0.0577 0.0417 0.031 Uiso 1 1 calc R
C5 C 0.5302(3) 0.1181(2) 0.12498(12) 0.0268(6) Uani 1 1 d .
H5 H 0.5959 0.0892 0.0952 0.032 Uiso 1 1 calc R
C6 C 0.5395(3) 0.2194(2) 0.14695(12) 0.0289(6) Uani 1 1 d .
H6 H 0.6090 0.2603 0.1318 0.035 Uiso 1 1 calc R
C7 C 0.4458(3) 0.2621(2) 0.19197(12) 0.0275(6) Uani 1 1 d .
H7 H 0.4524 0.3324 0.2080 0.033 Uiso 1 1 calc R
C8 C 0.3437(3) 0.20254(18) 0.21319(12) 0.0229(6) Uani 1 1 d .
H8 H 0.2814 0.2330 0.2441 0.027 Uiso 1 1 calc R
C9 C 0.1142(2) 0.06179(17) 0.25458(11) 0.0172(5) Uani 1 1 d .
C10 C -0.2107(2) 0.04874(17) 0.28658(12) 0.0213(6) Uani 1 1 d .
H10 H -0.1924 0.0788 0.2527 0.026 Uiso 1 1 calc R
C11 C -0.3522(3) 0.04658(18) 0.30561(12) 0.0242(6) Uani 1 1 d .
H11 H -0.4297 0.0759 0.2854 0.029 Uiso 1 1 calc R
C12 C -0.3831(3) 0.00204(19) 0.35399(13) 0.0266(6) Uani 1 1 d .
H12 H -0.4811 0.0012 0.3674 0.032 Uiso 1 1 calc R
C13 C -0.2707(3) -0.04120(18) 0.38269(12) 0.0250(6) Uani 1 1 d .
H13 H -0.2927 -0.0728 0.4155 0.030 Uiso 1 1 calc R
C14 C -0.0188(3) -0.11006(17) 0.45375(12) 0.0220(6) Uani 1 1 d .
H14 H -0.1117 -0.1029 0.4714 0.026 Uiso 1 1 calc R
C15 C 0.0976(3) -0.14485(18) 0.48628(12) 0.0257(6) Uani 1 1 d .
H15 H 0.0849 -0.1628 0.5254 0.031 Uiso 1 1 calc R
C16 C 0.2337(3) -0.15324(18) 0.46109(13) 0.0271(6) Uani 1 1 d .
H16 H 0.3164 -0.1747 0.4839 0.032 Uiso 1 1 calc R
C17 C 0.2498(3) -0.13078(18) 0.40352(12) 0.0245(6) Uani 1 1 d .
H17 H 0.3446 -0.1366 0.3874 0.029 Uiso 1 1 calc R
C18 C 0.2473(3) -0.11225(18) 0.26079(12) 0.0219(6) Uani 1 1 d .
C19 C 0.3384(2) -0.11275(18) 0.15261(11) 0.0202(6) Uani 1 1 d .
C20 C 0.4148(3) -0.05205(19) 0.12045(12) 0.0225(6) Uani 1 1 d .
C21 C 0.4256(3) 0.05533(19) 0.14527(12) 0.0224(6) Uani 1 1 d .
C22 C 0.3288(2) 0.09837(18) 0.19067(11) 0.0204(6) Uani 1 1 d .
C23 C 0.2349(2) 0.03252(18) 0.21838(11) 0.0187(5) Uani 1 1 d .
C24 C 0.0579(2) 0.00068(17) 0.29176(11) 0.0183(5) Uani 1 1 d .
C25 C -0.0904(3) 0.00731(17) 0.31614(11) 0.0184(5) Uani 1 1 d .
C26 C -0.1243(3) -0.03954(17) 0.36450(11) 0.0189(5) Uani 1 1 d .
C27 C -0.0045(3) -0.08499(17) 0.39552(12) 0.0196(6) Uani 1 1 d .
C28 C 0.1302(3) -0.09922(17) 0.36725(12) 0.0202(6) Uani 1 1 d .
C29 C 0.1477(3) -0.07238(17) 0.30616(11) 0.0189(5) Uani 1 1 d .
C30 C 0.2726(2) -0.06576(18) 0.21158(11) 0.0201(6) Uani 1 1 d .
C31 C -0.2602(3) 0.36572(18) 0.38232(12) 0.0249(6) Uani 1 1 d .
H31 H -0.3254 0.3594 0.3429 0.030 Uiso 1 1 calc R
C32 C -0.3138(3) 0.39913(19) 0.44065(13) 0.0294(6) Uani 1 1 d .
H32 H -0.4146 0.4166 0.4413 0.035 Uiso 1 1 calc R
C33 C -0.2216(3) 0.40753(19) 0.49861(13) 0.0321(7) Uani 1 1 d .
H33 H -0.2567 0.4342 0.5391 0.038 Uiso 1 1 calc R
C34 C -0.0786(3) 0.37699(18) 0.49728(12) 0.0263(6) Uani 1 1 d .
H34 H -0.0170 0.3803 0.5371 0.032 Uiso 1 1 calc R
C35 C 0.2297(3) 0.31450(19) 0.49186(12) 0.0282(6) Uani 1 1 d .
H35 H 0.2107 0.3572 0.5318 0.034 Uiso 1 1 calc R
C36 C 0.3616(3) 0.2703(2) 0.48983(13) 0.0307(7) Uani 1 1 d .
H36 H 0.4329 0.2821 0.5282 0.037 Uiso 1 1 calc R
C37 C 0.3906(3) 0.20891(19) 0.43215(12) 0.0267(6) Uani 1 1 d .
H37 H 0.4822 0.1785 0.4307 0.032 Uiso 1 1 calc R
C38 C 0.2874(3) 0.19120(18) 0.37639(12) 0.0229(6) Uani 1 1 d .
H38 H 0.3096 0.1489 0.3369 0.027 Uiso 1 1 calc R
C39 C 0.0493(2) 0.15690(17) 0.25563(11) 0.0175(5) Uani 1 1 d .
C40 C -0.0903(2) -0.00085(18) 0.12922(12) 0.0209(6) Uani 1 1 d .
H40 H -0.0694 -0.0241 0.1669 0.025 Uiso 1 1 calc R
C41 C -0.1507(2) -0.06803(19) 0.07063(12) 0.0217(6) Uani 1 1 d .
H41 H -0.1713 -0.1366 0.0684 0.026 Uiso 1 1 calc R
C42 C -0.1812(3) -0.03553(19) 0.01544(12) 0.0256(6) Uani 1 1 d .
H42 H -0.2230 -0.0817 -0.0248 0.031 Uiso 1 1 calc R
C43 C -0.1511(2) 0.06317(19) 0.01859(12) 0.0231(6) Uani 1 1 d .
H43 H -0.1718 0.0848 -0.0197 0.028 Uiso 1 1 calc R
C44 C -0.0398(3) 0.2715(2) 0.02578(12) 0.0264(6) Uani 1 1 d .
H44 H -0.0526 0.2244 -0.0157 0.032 Uiso 1 1 calc R
C45 C -0.0034(3) 0.3704(2) 0.03006(13) 0.0321(7) Uani 1 1 d .
H45 H 0.0057 0.3915 -0.0083 0.039 Uiso 1 1 calc R
C46 C 0.0199(3) 0.4393(2) 0.09043(13) 0.0291(6) Uani 1 1 d .
H46 H 0.0488 0.5075 0.0939 0.035 Uiso 1 1 calc R
C47 C 0.0013(3) 0.40891(18) 0.14541(12) 0.0237(6) Uani 1 1 d .
H47 H 0.0181 0.4567 0.1867 0.028 Uiso 1 1 calc R
C48 C -0.0899(2) 0.33219(17) 0.26023(11) 0.0180(5) Uani 1 1 d .
C49 C -0.1105(3) 0.34050(17) 0.37945(12) 0.0200(6) Uani 1 1 d .
C50 C -0.0223(3) 0.34122(17) 0.43826(12) 0.0204(6) Uani 1 1 d .
C51 C 0.1219(3) 0.29771(17) 0.43585(11) 0.0196(6) Uani 1 1 d .
C52 C 0.1499(3) 0.23446(17) 0.37659(11) 0.0184(5) Uani 1 1 d .
C53 C 0.0491(2) 0.22793(17) 0.31573(11) 0.0175(5) Uani 1 1 d .
C54 C -0.0171(2) 0.17603(18) 0.19776(11) 0.0190(5) Uani 1 1 d .
C55 C -0.0590(2) 0.10116(18) 0.13416(12) 0.0192(6) Uani 1 1 d .
C56 C -0.0902(2) 0.13294(18) 0.07749(11) 0.0207(6) Uani 1 1 d .
C57 C -0.0585(2) 0.23841(18) 0.08085(12) 0.0195(6) Uani 1 1 d .
C58 C -0.0421(2) 0.30858(18) 0.14201(12) 0.0207(6) Uani 1 1 d .
C59 C -0.0519(2) 0.27420(17) 0.20107(11) 0.0183(5) Uani 1 1 d .
C60 C -0.0535(2) 0.30154(17) 0.31720(11) 0.0184(5) Uani 1 1 d .
C61 C 0.3319(3) -0.20184(18) 0.26490(13) 0.0261(6) Uani 1 1 d .
H61A H 0.4001 -0.2131 0.2309 0.031 Uiso 1 1 calc R
H61B H 0.3963 -0.1860 0.3078 0.031 Uiso 1 1 calc R
C62 C 0.2285(3) -0.29765(19) 0.25637(13) 0.0297(7) Uani 1 1 d .
H62A H 0.1653 -0.3148 0.2132 0.036 Uiso 1 1 calc R
H62B H 0.1597 -0.2869 0.2901 0.036 Uiso 1 1 calc R
C63 C 0.3197(3) -0.38499(19) 0.26177(13) 0.0299(6) Uani 1 1 d .
H63A H 0.2519 -0.4481 0.2444 0.036 Uiso 1 1 calc R
H63B H 0.4021 -0.3869 0.2342 0.036 Uiso 1 1 calc R
C64 C 0.3892(3) -0.37858(19) 0.33110(13) 0.0296(6) Uani 1 1 d .
H64A H 0.4721 -0.3231 0.3451 0.036 Uiso 1 1 calc R
H64B H 0.3107 -0.3625 0.3603 0.036 Uiso 1 1 calc R
C65 C 0.4519(3) -0.47267(19) 0.33961(14) 0.0339(7) Uani 1 1 d .
H65A H 0.5103 -0.4581 0.3837 0.041 Uiso 1 1 calc R
H65B H 0.5235 -0.4922 0.3076 0.041 Uiso 1 1 calc R
C66 C 0.3323(3) -0.56012(18) 0.33108(13) 0.0305(7) Uani 1 1 d .
H66A H 0.2624 -0.5424 0.3634 0.046 Uiso 1 1 calc R
H66B H 0.3817 -0.6178 0.3373 0.046 Uiso 1 1 calc R
H66C H 0.2755 -0.5766 0.2871 0.046 Uiso 1 1 calc R
C67 C -0.1666(3) 0.42626(17) 0.26245(12) 0.0211(6) Uani 1 1 d .
H67A H -0.2658 0.4186 0.2783 0.025 Uiso 1 1 calc R
H67B H -0.1867 0.4334 0.2176 0.025 Uiso 1 1 calc R
C68 C -0.0740(3) 0.52159(17) 0.30600(12) 0.0228(6) Uani 1 1 d .
H68A H -0.0553 0.5148 0.3510 0.027 Uiso 1 1 calc R
H68B H 0.0258 0.5286 0.2906 0.027 Uiso 1 1 calc R
C69 C -0.1491(3) 0.61614(18) 0.30761(12) 0.0246(6) Uani 1 1 d .
H69A H -0.0797 0.6737 0.3355 0.029 Uiso 1 1 calc R
H69B H -0.2427 0.6126 0.3282 0.029 Uiso 1 1 calc R
C70 C -0.1903(3) 0.63496(18) 0.24120(12) 0.0256(6) Uani 1 1 d .
H70A H -0.1044 0.6215 0.2158 0.031 Uiso 1 1 calc R
H70B H -0.2793 0.5877 0.2173 0.031 Uiso 1 1 calc R
C71 C -0.2270(3) 0.74010(19) 0.24517(13) 0.0316(7) Uani 1 1 d .
H71A H -0.3144 0.7529 0.2697 0.038 Uiso 1 1 calc R
H71B H -0.1390 0.7873 0.2700 0.038 Uiso 1 1 calc R
C72 C -0.2646(3) 0.7605(2) 0.17957(14) 0.0432(8) Uani 1 1 d .
H72A H -0.1776 0.7500 0.1554 0.065 Uiso 1 1 calc R
H72B H -0.2874 0.8295 0.1859 0.065 Uiso 1 1 calc R
H72C H -0.3532 0.7152 0.1549 0.065 Uiso 1 1 calc R
C73 C 0.4054(4) 0.4449(3) 1.0283(2) 0.0645(11) Uani 1 1 d .
H73 H 0.3406 0.4069 1.0475 0.077 Uiso 1 1 calc R
C74 C 0.3563(4) 0.4625(3) 0.9697(2) 0.0673(12) Uani 1 1 d .
H74 H 0.2564 0.4370 0.9486 0.081 Uiso 1 1 calc R
C75 C 0.4494(4) 0.5166(3) 0.94082(18) 0.0651(11) Uani 1 1 d .
H75 H 0.4142 0.5275 0.9000 0.078 Uiso 1 1 calc R
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
_geom_angle_site_symmetry_3
C2 C1 C19 122.2(2) .
C1 C2 C3 119.2(3) .
C4 C3 C2 120.1(2) .
C3 C4 C20 121.6(2) .
C6 C5 C21 121.8(2) .
C5 C6 C7 119.2(2) .
C8 C7 C6 120.2(2) .
C7 C8 C22 122.1(2) .
C24 C9 C23 119.2(2) .
C24 C9 C39 119.4(2) .
C23 C9 C39 121.4(2) .
C11 C10 C25 121.8(2) .
C10 C11 C12 120.5(2) .
C13 C12 C11 119.5(2) .
C12 C13 C26 121.3(2) .
C15 C14 C27 121.9(2) .
C14 C15 C16 118.9(2) .
C17 C16 C15 120.4(2) .
C16 C17 C28 122.3(2) .
C30 C18 C29 118.9(2) .
C30 C18 C61 118.4(2) .
C29 C18 C61 122.6(2) .
C1 C19 C20 118.1(2) .
C1 C19 C30 122.4(2) .
C20 C19 C30 119.2(2) .
C19 C20 C4 118.5(2) .
C19 C20 C21 119.5(2) .
C4 C20 C21 121.9(2) .
C5 C21 C22 119.2(2) .
C5 C21 C20 121.2(2) .
C22 C21 C20 119.6(2) .
C8 C22 C21 117.4(2) .
C8 C22 C23 123.2(2) .
C21 C22 C23 118.8(2) .
C30 C23 C9 117.2(2) .
C30 C23 C22 117.7(2) .
C9 C23 C22 124.9(2) .
C9 C24 C29 118.4(2) .
C9 C24 C25 123.8(2) .
C29 C24 C25 117.8(2) .
C26 C25 C10 117.1(2) .
C26 C25 C24 120.3(2) .
C10 C25 C24 122.1(2) .
C13 C26 C25 119.8(2) .
C13 C26 C27 121.2(2) .
C25 C26 C27 119.0(2) .
C14 C27 C28 119.7(2) .
C14 C27 C26 121.2(2) .
C28 C27 C26 119.0(2) .
C27 C28 C17 116.7(2) .
C27 C28 C29 120.4(2) .
C17 C28 C29 122.6(2) .
C24 C29 C18 117.4(2) .
C24 C29 C28 116.6(2) .
C18 C29 C28 126.0(2) .
C18 C30 C23 119.0(2) .
C18 C30 C19 123.9(2) .
C23 C30 C19 117.1(2) .
C32 C31 C49 121.5(2) .
C31 C32 C33 120.2(2) .
C34 C33 C32 119.6(2) .
C33 C34 C50 121.1(2) .
C36 C35 C51 121.2(2) .
C35 C36 C37 119.8(2) .
C36 C37 C38 120.4(2) .
C37 C38 C52 121.5(2) .
C53 C39 C54 119.2(2) .
C53 C39 C9 119.5(2) .
C54 C39 C9 121.2(2) .
C41 C40 C55 121.4(2) .
C42 C41 C40 120.0(2) .
C43 C42 C41 120.0(2) .
C42 C43 C56 121.1(2) .
C45 C44 C57 121.7(2) .
C44 C45 C46 119.6(3) .
C47 C46 C45 119.9(3) .
C46 C47 C58 121.5(2) .
C60 C48 C59 118.4(2) .
C60 C48 C67 120.9(2) .
C59 C48 C67 120.8(2) .
C50 C49 C31 117.7(2) .
C50 C49 C60 119.9(2) .
C31 C49 C60 122.0(2) .
C34 C50 C49 119.5(2) .
C34 C50 C51 121.5(2) .
C49 C50 C51 118.9(2) .
C35 C51 C52 119.5(2) .
C35 C51 C50 121.5(2) .
C52 C51 C50 119.0(2) .
C38 C52 C51 117.6(2) .
C38 C52 C53 121.9(2) .
C51 C52 C53 119.8(2) .
C39 C53 C60 117.2(2) .
C39 C53 C52 125.4(2) .
C60 C53 C52 117.4(2) .
C39 C54 C59 117.6(2) .
C39 C54 C55 125.4(2) .
C59 C54 C55 116.9(2) .
C56 C55 C40 117.9(2) .
C56 C55 C54 119.4(2) .
C40 C55 C54 122.0(2) .
C43 C56 C55 119.6(2) .
C43 C56 C57 121.1(2) .
C55 C56 C57 119.3(2) .
C44 C57 C58 119.0(2) .
C44 C57 C56 122.3(2) .
C58 C57 C56 118.7(2) .
C57 C58 C47 118.2(2) .
C57 C58 C59 119.5(2) .
C47 C58 C59 121.8(2) .
C48 C59 C54 118.4(2) .
C48 C59 C58 124.9(2) .
C54 C59 C58 116.7(2) .
C48 C60 C53 118.3(2) .
C48 C60 C49 125.4(2) .
C53 C60 C49 116.3(2) .
C62 C61 C18 114.1(2) .
C61 C62 C63 111.9(2) .
C64 C63 C62 113.6(2) .
C65 C64 C63 114.4(2) .
C64 C65 C66 114.4(2) .
C48 C67 C68 114.19(19) .
C69 C68 C67 114.4(2) .
C68 C69 C70 114.8(2) .
C71 C70 C69 113.5(2) .
C72 C71 C70 114.0(2) .
C74 C73 C75 119.1(4) 2_667
C73 C74 C75 121.2(3) .
C74 C75 C73 119.7(4) 2_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.375(3) .
C1 C19 1.399(3) .
C2 C3 1.383(4) .
C3 C4 1.363(4) .
C4 C20 1.408(3) .
C5 C6 1.365(4) .
C5 C21 1.410(3) .
C6 C7 1.395(3) .
C7 C8 1.376(3) .
C8 C22 1.402(3) .
C9 C24 1.410(3) .
C9 C23 1.421(3) .
C9 C39 1.487(3) .
C10 C11 1.369(3) .
C10 C25 1.421(3) .
C11 C12 1.381(3) .
C12 C13 1.377(3) .
C13 C26 1.403(3) .
C14 C15 1.375(3) .
C14 C27 1.396(3) .
C15 C16 1.382(3) .
C16 C17 1.368(3) .
C17 C28 1.414(3) .
C18 C30 1.402(3) .
C18 C29 1.427(3) .
C18 C61 1.528(3) .
C19 C20 1.405(3) .
C19 C30 1.474(3) .
C20 C21 1.450(3) .
C21 C22 1.421(3) .
C22 C23 1.474(3) .
C23 C30 1.415(3) .
C24 C29 1.419(3) .
C24 C25 1.476(3) .
C25 C26 1.408(3) .
C26 C27 1.467(3) .
C27 C28 1.410(3) .
C28 C29 1.472(3) .
C31 C32 1.370(3) .
C31 C49 1.411(3) .
C32 C33 1.383(4) .
C33 C34 1.377(4) .
C34 C50 1.399(3) .
C35 C36 1.371(4) .
C35 C51 1.407(3) .
C36 C37 1.375(4) .
C37 C38 1.378(3) .
C38 C52 1.409(3) .
C39 C53 1.410(3) .
C39 C54 1.410(3) .
C40 C41 1.382(3) .
C40 C55 1.406(3) .
C41 C42 1.379(3) .
C42 C43 1.368(3) .
C43 C56 1.403(3) .
C44 C45 1.374(4) .
C44 C57 1.395(3) .
C45 C46 1.382(4) .
C46 C47 1.373(3) .
C47 C58 1.407(3) .
C48 C60 1.407(3) .
C48 C59 1.410(3) .
C48 C67 1.522(3) .
C49 C50 1.405(3) .
C49 C60 1.468(3) .
C50 C51 1.465(3) .
C51 C52 1.409(3) .
C52 C53 1.476(3) .
C53 C60 1.426(3) .
C54 C59 1.417(3) .
C54 C55 1.477(3) .
C55 C56 1.403(3) .
C56 C57 1.461(3) .
C57 C58 1.405(3) .
C58 C59 1.473(3) .
C61 C62 1.524(3) .
C62 C63 1.540(3) .
C63 C64 1.521(4) .
C64 C65 1.514(3) .
C65 C66 1.518(3) .
C67 C68 1.531(3) .
C68 C69 1.522(3) .
C69 C70 1.523(3) .
C70 C71 1.514(3) .
C71 C72 1.511(4) .
C73 C74 1.371(5) .
C73 C75 1.385(5) 2_667
C74 C75 1.379(5) .
C75 C73 1.385(5) 2_667
