#------------------------------------------------------------------------------
#$Date: 2019-09-23 10:19:31 +0300 (Mon, 23 Sep 2019) $
#$Revision: 218692 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/40/7234037.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_7234037
loop_
_publ_author_name
'Qingyun Lu'
'Xiaofang Li'
'Jun Li'
'Zhiyong Yang'
'Bingjia Xu'
'Zhenguo Chi'
'Jiarui Xu'
'Yi Zhang'
_publ_section_title
;
 Influence of cyano groups on the properties of piezofluorochromic
 aggregation-induced emission enhancement compounds derived from
 tetraphenylvinyl-capped ethane
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1225
_journal_page_last               1234
_journal_paper_doi               10.1039/C4TC02165G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C61 H48'
_chemical_formula_weight         780.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.231(2)
_cell_angle_beta                 95.749(2)
_cell_angle_gamma                112.722(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6852(14)
_cell_length_b                   11.1199(16)
_cell_length_c                   21.963(3)
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.30
_cell_volume                     2159.2(5)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18127
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0476
_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)+(0.0735P)²+0.1872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                6025
_reflns_number_total             9152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-1225.cif
_cod_data_source_block           10272m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234037
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.26982(16) 0.59789(13) 0.28940(6) 0.0189(3) Uani 1 1 d . . .
C2 C 0.40090(16) 0.62983(14) 0.26567(7) 0.0196(3) Uani 1 1 d . . .
C3 C 0.41840(16) 0.64416(14) 0.19955(7) 0.0198(3) Uani 1 1 d . . .
C4 C 0.36322(17) 0.72284(15) 0.16618(7) 0.0260(4) Uani 1 1 d . . .
H4 H 0.3023 0.7604 0.1844 0.031 Uiso 1 1 calc R . .
C5 C 0.39538(18) 0.74729(15) 0.10716(7) 0.0263(4) Uani 1 1 d . . .
H5 H 0.3569 0.8020 0.0857 0.032 Uiso 1 1 calc R . .
C6 C 0.48363(16) 0.69309(14) 0.07823(7) 0.0216(3) Uani 1 1 d . . .
C7 C 0.53758(17) 0.61341(15) 0.11141(7) 0.0241(3) Uani 1 1 d . . .
H7 H 0.5968 0.5744 0.0929 0.029 Uiso 1 1 calc R . .
C8 C 0.50648(17) 0.59002(15) 0.17085(7) 0.0230(3) Uani 1 1 d . . .
H8 H 0.5458 0.5361 0.1925 0.028 Uiso 1 1 calc R . .
C9 C 0.52085(17) 0.71715(15) 0.01578(7) 0.0235(3) Uani 1 1 d . . .
H9 H 0.5887 0.6825 0.0015 0.028 Uiso 1 1 calc R . .
C10 C 0.46890(17) 0.78281(15) -0.02286(7) 0.0234(3) Uani 1 1 d . . .
H10 H 0.4015 0.8177 -0.0083 0.028 Uiso 1 1 calc R . .
C11 C 0.50495(16) 0.80681(14) -0.08550(7) 0.0210(3) Uani 1 1 d . . .
C12 C 0.44869(17) 0.88510(15) -0.11865(7) 0.0240(3) Uani 1 1 d . . .
H12 H 0.3913 0.9253 -0.0995 0.029 Uiso 1 1 calc R . .
C13 C 0.47455(17) 0.90553(15) -0.17873(7) 0.0233(3) Uani 1 1 d . . .
H13 H 0.4336 0.9586 -0.2002 0.028 Uiso 1 1 calc R . .
C14 C 0.55975(16) 0.84961(14) -0.20837(6) 0.0202(3) Uani 1 1 d . . .
C15 C 0.61810(17) 0.77286(15) -0.17489(7) 0.0242(3) Uani 1 1 d . . .
H15 H 0.6774 0.7343 -0.1937 0.029 Uiso 1 1 calc R . .
C16 C 0.59152(17) 0.75175(15) -0.11514(7) 0.0239(3) Uani 1 1 d . . .
H16 H 0.6327 0.6989 -0.0936 0.029 Uiso 1 1 calc R . .
C17 C 0.57307(17) 0.86171(14) -0.27498(7) 0.0209(3) Uani 1 1 d . . .
C18 C 0.70404(17) 0.89174(14) -0.29896(7) 0.0209(3) Uani 1 1 d . . .
C19 C 0.11946(16) 0.55572(14) 0.25116(6) 0.0198(3) Uani 1 1 d . . .
C20 C 0.06813(17) 0.44912(15) 0.20663(7) 0.0242(3) Uani 1 1 d . . .
H20 H 0.1319 0.4049 0.1985 0.029 Uiso 1 1 calc R . .
C21 C -0.07528(18) 0.40642(16) 0.17378(7) 0.0272(4) Uani 1 1 d . . .
H21 H -0.1093 0.3327 0.1438 0.033 Uiso 1 1 calc R . .
C22 C -0.16894(17) 0.47072(15) 0.18455(7) 0.0252(3) Uani 1 1 d . . .
H22 H -0.2669 0.4416 0.1619 0.030 Uiso 1 1 calc R . .
C23 C -0.11911(17) 0.57765(16) 0.22858(7) 0.0263(4) Uani 1 1 d . . .
H23 H -0.1822 0.6230 0.2358 0.032 Uiso 1 1 calc R . .
C24 C 0.02269(17) 0.61820(15) 0.26195(7) 0.0238(3) Uani 1 1 d . . .
H24 H 0.0550 0.6901 0.2929 0.029 Uiso 1 1 calc R . .
C25 C 0.26456(16) 0.60587(14) 0.35739(7) 0.0204(3) Uani 1 1 d . . .
C26 C 0.29407(19) 0.72494(16) 0.39040(7) 0.0304(4) Uani 1 1 d . . .
H26 H 0.3230 0.8024 0.3700 0.036 Uiso 1 1 calc R . .
C27 C 0.2821(2) 0.73288(17) 0.45261(8) 0.0372(4) Uani 1 1 d . . .
H27 H 0.3026 0.8154 0.4745 0.045 Uiso 1 1 calc R . .
C28 C 0.2407(2) 0.62203(18) 0.48302(7) 0.0330(4) Uani 1 1 d . . .
H28 H 0.2320 0.6275 0.5257 0.040 Uiso 1 1 calc R . .
C29 C 0.21206(18) 0.50298(17) 0.45100(7) 0.0303(4) Uani 1 1 d . . .
H29 H 0.1847 0.4261 0.4718 0.036 Uiso 1 1 calc R . .
C30 C 0.22296(17) 0.49500(15) 0.38860(7) 0.0253(4) Uani 1 1 d . . .
H30 H 0.2016 0.4122 0.3669 0.030 Uiso 1 1 calc R . .
C31 C 0.54674(16) 0.65951(14) 0.30578(6) 0.0196(3) Uani 1 1 d . . .
C32 C 0.57149(18) 0.56705(16) 0.34003(7) 0.0265(4) Uani 1 1 d . . .
H32 H 0.4923 0.4833 0.3398 0.032 Uiso 1 1 calc R . .
C33 C 0.71002(18) 0.59515(16) 0.37452(7) 0.0284(4) Uani 1 1 d . . .
H33 H 0.7251 0.5309 0.3979 0.034 Uiso 1 1 calc R . .
C34 C 0.82592(18) 0.71582(16) 0.37499(7) 0.0280(4) Uani 1 1 d . . .
H34 H 0.9212 0.7350 0.3984 0.034 Uiso 1 1 calc R . .
C35 C 0.80257(18) 0.80870(16) 0.34118(7) 0.0285(4) Uani 1 1 d . . .
H35 H 0.8818 0.8926 0.3418 0.034 Uiso 1 1 calc R . .
C36 C 0.66456(17) 0.78074(15) 0.30631(7) 0.0238(3) Uani 1 1 d . . .
H36 H 0.6504 0.8449 0.2826 0.029 Uiso 1 1 calc R . .
C37 C 0.71093(16) 0.88272(15) -0.36647(7) 0.0209(3) Uani 1 1 d . . .
C38 C 0.62344(18) 0.76885(15) -0.40501(7) 0.0272(4) Uani 1 1 d . . .
H38 H 0.5524 0.6969 -0.3885 0.033 Uiso 1 1 calc R . .
C39 C 0.6384(2) 0.75896(16) -0.46673(7) 0.0320(4) Uani 1 1 d . . .
H39 H 0.5784 0.6803 -0.4922 0.038 Uiso 1 1 calc R . .
C40 C 0.7400(2) 0.86294(17) -0.49162(7) 0.0317(4) Uani 1 1 d . . .
H40 H 0.7506 0.8559 -0.5341 0.038 Uiso 1 1 calc R . .
C41 C 0.82602(19) 0.97710(17) -0.45445(7) 0.0309(4) Uani 1 1 d . . .
H41 H 0.8952 1.0495 -0.4714 0.037 Uiso 1 1 calc R . .
C42 C 0.81172(17) 0.98630(16) -0.39252(7) 0.0257(4) Uani 1 1 d . . .
H42 H 0.8722 1.0652 -0.3673 0.031 Uiso 1 1 calc R . .
C43 C 0.85449(16) 0.93626(14) -0.26031(6) 0.0205(3) Uani 1 1 d . . .
C44 C 0.95123(17) 0.87286(15) -0.26952(7) 0.0246(3) Uani 1 1 d . . .
H44 H 0.9190 0.7991 -0.2994 0.030 Uiso 1 1 calc R . .
C45 C 1.09296(18) 0.91530(16) -0.23595(7) 0.0278(4) Uani 1 1 d . . .
H45 H 1.1562 0.8696 -0.2422 0.033 Uiso 1 1 calc R . .
C46 C 1.14269(18) 1.02430(16) -0.19325(7) 0.0274(4) Uani 1 1 d . . .
H46 H 1.2405 1.0544 -0.1704 0.033 Uiso 1 1 calc R . .
C47 C 1.04913(18) 1.08914(16) -0.18406(7) 0.0290(4) Uani 1 1 d . . .
H47 H 1.0832 1.1645 -0.1550 0.035 Uiso 1 1 calc R . .
C48 C 0.90591(17) 1.04527(15) -0.21693(7) 0.0258(4) Uani 1 1 d . . .
H48 H 0.8422 1.0901 -0.2098 0.031 Uiso 1 1 calc R . .
C49 C 0.42687(16) 0.83362(14) -0.31413(6) 0.0206(3) Uani 1 1 d . . .
C50 C 0.30319(17) 0.71745(15) -0.31123(7) 0.0237(3) Uani 1 1 d . . .
H50 H 0.3130 0.6563 -0.2844 0.028 Uiso 1 1 calc R . .
C51 C 0.16625(18) 0.68974(16) -0.34679(7) 0.0277(4) Uani 1 1 d . . .
H51 H 0.0836 0.6090 -0.3450 0.033 Uiso 1 1 calc R . .
C52 C 0.14964(18) 0.77938(16) -0.38483(7) 0.0275(4) Uani 1 1 d . . .
H52 H 0.0554 0.7608 -0.4090 0.033 Uiso 1 1 calc R . .
C53 C 0.27036(18) 0.89610(16) -0.38754(7) 0.0287(4) Uani 1 1 d . . .
H53 H 0.2590 0.9583 -0.4134 0.034 Uiso 1 1 calc R . .
C54 C 0.40794(18) 0.92271(15) -0.35271(7) 0.0257(4) Uani 1 1 d . . .
H54 H 0.4907 1.0029 -0.3551 0.031 Uiso 1 1 calc R . .
C55 C 0.8451(5) 0.0261(5) 0.02066(18) 0.0434(10) Uani 0.624(3) 1 d PU A 1
H55A H 0.8667 0.0153 0.0641 0.065 Uiso 0.624(3) 1 calc PR A 1
H55B H 0.8658 -0.0381 -0.0052 0.065 Uiso 0.624(3) 1 calc PR A 1
H55C H 0.7387 0.0125 0.0113 0.065 Uiso 0.624(3) 1 calc PR A 1
C56 C 0.9430(2) 0.1616(2) 0.00826(9) 0.0287(7) Uani 0.624(3) 1 d PGU A 1
C57 C 1.0423(3) 0.2507(2) 0.05551(7) 0.0300(10) Uani 0.624(3) 1 d PGU A 1
H57A H 1.0500 0.2252 0.0958 0.036 Uiso 0.624(3) 1 calc PR A 1
C58 C 1.1302(2) 0.3773(2) 0.04375(10) 0.0378(8) Uani 0.624(3) 1 d PGU A 1
H58A H 1.1981 0.4383 0.0760 0.045 Uiso 0.624(3) 1 calc PR A 1
C59 C 1.1190(3) 0.4147(2) -0.01526(12) 0.0486(14) Uani 0.624(3) 1 d PGU A 1
H59A H 1.1791 0.5012 -0.0233 0.058 Uiso 0.624(3) 1 calc PR A 1
C60 C 1.0197(3) 0.3255(3) -0.06252(8) 0.0425(9) Uani 0.624(3) 1 d PGU A 1
H60A H 1.0120 0.3511 -0.1028 0.051 Uiso 0.624(3) 1 calc PR A 1
C61 C 0.9318(2) 0.1990(2) -0.05076(8) 0.0348(11) Uani 0.624(3) 1 d PGU A 1
H61A H 0.8639 0.1380 -0.0831 0.042 Uiso 0.624(3) 1 calc PR A 1
C55' C 1.1472(9) 0.4578(8) -0.0183(3) 0.0454(18) Uani 0.376(3) 1 d PU A 2
H55D H 1.2126 0.5076 0.0192 0.068 Uiso 0.376(3) 1 calc PR A 2
H55E H 1.0814 0.5016 -0.0329 0.068 Uiso 0.376(3) 1 calc PR A 2
H55F H 1.2094 0.4531 -0.0501 0.068 Uiso 0.376(3) 1 calc PR A 2
C56' C 1.0539(4) 0.3244(4) -0.00503(17) 0.0321(13) Uani 0.376(3) 1 d PGU A 2
C57' C 1.0684(5) 0.2880(4) 0.05403(15) 0.0353(17) Uani 0.376(3) 1 d PGU A 2
H57B H 1.1384 0.3492 0.0857 0.042 Uiso 0.376(3) 1 calc PR A 2
C58' C 0.9806(6) 0.1622(5) 0.06672(17) 0.0554(17) Uani 0.376(3) 1 d PGU A 2
H58B H 0.9905 0.1373 0.1071 0.066 Uiso 0.376(3) 1 calc PR A 2
C59' C 0.8783(5) 0.0726(4) 0.0203(3) 0.059(3) Uani 0.376(3) 1 d PGU A 2
H59B H 0.8183 -0.0134 0.0290 0.071 Uiso 0.376(3) 1 calc PR A 2
C60' C 0.8638(5) 0.1089(4) -0.0387(2) 0.0597(19) Uani 0.376(3) 1 d PGU A 2
H60B H 0.7939 0.0477 -0.0704 0.072 Uiso 0.376(3) 1 calc PR A 2
C61' C 0.9516(5) 0.2348(5) -0.05141(13) 0.0359(18) Uani 0.376(3) 1 d PGU A 2
H61B H 0.9417 0.2596 -0.0918 0.043 Uiso 0.376(3) 1 calc PR A 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C19 123.65(13) . .
C2 C1 C25 121.94(13) . .
C19 C1 C25 114.39(11) . .
C1 C2 C3 125.13(13) . .
C1 C2 C31 121.39(13) . .
C3 C2 C31 113.44(12) . .
C4 C3 C8 117.48(13) . .
C4 C3 C2 122.06(13) . .
C8 C3 C2 120.09(13) . .
C5 C4 C3 121.34(13) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 121.32(14) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C7 C6 C5 117.32(13) . .
C7 C6 C9 119.71(13) . .
C5 C6 C9 122.98(13) . .
C8 C7 C6 121.29(13) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C3 121.25(13) . .
C7 C8 H8 119.4 . .
C3 C8 H8 119.4 . .
C10 C9 C6 126.41(14) . .
C10 C9 H9 116.8 . .
C6 C9 H9 116.8 . .
C9 C10 C11 126.78(14) . .
C9 C10 H10 116.6 . .
C11 C10 H10 116.6 . .
C12 C11 C16 117.26(13) . .
C12 C11 C10 119.64(13) . .
C16 C11 C10 123.08(13) . .
C13 C12 C11 121.46(13) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C14 121.18(13) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C15 C14 C13 117.39(13) . .
C15 C14 C17 122.15(13) . .
C13 C14 C17 120.17(13) . .
C16 C15 C14 121.45(13) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C11 121.25(14) . .
C15 C16 H16 119.4 . .
C11 C16 H16 119.4 . .
C18 C17 C14 123.83(13) . .
C18 C17 C49 122.08(13) . .
C14 C17 C49 114.07(12) . .
C17 C18 C37 122.76(13) . .
C17 C18 C43 123.13(13) . .
C37 C18 C43 114.11(12) . .
C20 C19 C24 118.07(14) . .
C20 C19 C1 121.35(13) . .
C24 C19 C1 120.47(13) . .
C19 C20 C21 120.77(14) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C22 C21 C20 120.33(14) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 119.60(14) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C24 C23 C22 119.82(14) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C19 121.39(14) . .
C23 C24 H24 119.3 . .
C19 C24 H24 119.3 . .
C26 C25 C30 117.96(14) . .
C26 C25 C1 120.33(13) . .
C30 C25 C1 121.63(13) . .
C27 C26 C25 121.02(15) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C28 C27 C26 120.40(15) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C29 119.34(15) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C28 C29 C30 120.21(16) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C25 C30 C29 121.07(14) . .
C25 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C32 C31 C36 118.50(14) . .
C32 C31 C2 122.09(13) . .
C36 C31 C2 119.31(13) . .
C33 C32 C31 120.88(15) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C34 C33 C32 120.20(15) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C35 119.44(15) . .
C33 C34 H34 120.3 . .
C35 C34 H34 120.3 . .
C34 C35 C36 120.56(15) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C35 C36 C31 120.40(14) . .
C35 C36 H36 119.8 . .
C31 C36 H36 119.8 . .
C42 C37 C38 117.67(14) . .
C42 C37 C18 120.45(14) . .
C38 C37 C18 121.79(14) . .
C39 C38 C37 121.10(15) . .
C39 C38 H38 119.4 . .
C37 C38 H38 119.4 . .
C40 C39 C38 120.26(15) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C41 C40 C39 119.52(15) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 C42 120.07(16) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C37 121.36(15) . .
C41 C42 H42 119.3 . .
C37 C42 H42 119.3 . .
C48 C43 C44 118.01(14) . .
C48 C43 C18 121.65(13) . .
C44 C43 C18 120.25(13) . .
C45 C44 C43 121.27(14) . .
C45 C44 H44 119.4 . .
C43 C44 H44 119.4 . .
C44 C45 C46 119.98(14) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 119.51(15) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
C46 C47 C48 120.55(15) . .
C46 C47 H47 119.7 . .
C48 C47 H47 119.7 . .
C47 C48 C43 120.67(14) . .
C47 C48 H48 119.7 . .
C43 C48 H48 119.7 . .
C50 C49 C54 118.12(14) . .
C50 C49 C17 120.00(13) . .
C54 C49 C17 121.85(13) . .
C51 C50 C49 121.01(14) . .
C51 C50 H50 119.5 . .
C49 C50 H50 119.5 . .
C52 C51 C50 120.01(15) . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C53 C52 C51 119.78(15) . .
C53 C52 H52 120.1 . .
C51 C52 H52 120.1 . .
C52 C53 C54 120.11(15) . .
C52 C53 H53 119.9 . .
C54 C53 H53 119.9 . .
C53 C54 C49 120.94(15) . .
C53 C54 H54 119.5 . .
C49 C54 H54 119.5 . .
C56 C55 H55A 109.5 . .
C56 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C56 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C57 C56 C61 120.0 . .
C57 C56 C55 120.5(2) . .
C61 C56 C55 119.5(2) . .
C56 C57 C58 120.0 . .
C56 C57 H57A 120.0 . .
C58 C57 H57A 120.0 . .
C57 C58 C59 120.0 . .
C57 C58 H58A 120.0 . .
C59 C58 H58A 120.0 . .
C60 C59 C58 120.0 . .
C60 C59 H59A 120.0 . .
C58 C59 H59A 120.0 . .
C59 C60 C61 120.0 . .
C59 C60 H60A 120.0 . .
C61 C60 H60A 120.0 . .
C60 C61 C56 120.0 . .
C60 C61 H61A 120.0 . .
C56 C61 H61A 120.0 . .
C56' C55' H55D 109.5 . .
C56' C55' H55E 109.5 . .
H55D C55' H55E 109.5 . .
C56' C55' H55F 109.5 . .
H55D C55' H55F 109.5 . .
H55E C55' H55F 109.5 . .
C57' C56' C61' 120.0 . .
C57' C56' C55' 119.9(4) . .
C61' C56' C55' 120.1(4) . .
C58' C57' C56' 120.0 . .
C58' C57' H57B 120.0 . .
C56' C57' H57B 120.0 . .
C57' C58' C59' 120.0 . .
C57' C58' H58B 120.0 . .
C59' C58' H58B 120.0 . .
C58' C59' C60' 120.0 . .
C58' C59' H59B 120.0 . .
C60' C59' H59B 120.0 . .
C61' C60' C59' 120.0 . .
C61' C60' H60B 120.0 . .
C59' C60' H60B 120.0 . .
C60' C61' C56' 120.0 . .
C60' C61' H61B 120.0 . .
C56' C61' H61B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.347(2) .
C1 C19 1.493(2) .
C1 C25 1.4982(19) .
C2 C3 1.4891(19) .
C2 C31 1.496(2) .
C3 C4 1.394(2) .
C3 C8 1.3961(19) .
C4 C5 1.381(2) .
C4 H4 0.9500 .
C5 C6 1.400(2) .
C5 H5 0.9500 .
C6 C7 1.394(2) .
C6 C9 1.466(2) .
C7 C8 1.385(2) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.332(2) .
C9 H9 0.9500 .
C10 C11 1.467(2) .
C10 H10 0.9500 .
C11 C12 1.394(2) .
C11 C16 1.401(2) .
C12 C13 1.383(2) .
C12 H12 0.9500 .
C13 C14 1.3965(19) .
C13 H13 0.9500 .
C14 C15 1.396(2) .
C14 C17 1.4904(19) .
C15 C16 1.378(2) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.351(2) .
C17 C49 1.492(2) .
C18 C37 1.4905(19) .
C18 C43 1.495(2) .
C19 C20 1.388(2) .
C19 C24 1.395(2) .
C20 C21 1.388(2) .
C20 H20 0.9500 .
C21 C22 1.384(2) .
C21 H21 0.9500 .
C22 C23 1.384(2) .
C22 H22 0.9500 .
C23 C24 1.382(2) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.385(2) .
C25 C30 1.385(2) .
C26 C27 1.384(2) .
C26 H26 0.9500 .
C27 C28 1.375(2) .
C27 H27 0.9500 .
C28 C29 1.377(2) .
C28 H28 0.9500 .
C29 C30 1.386(2) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.386(2) .
C31 C36 1.388(2) .
C32 C33 1.385(2) .
C32 H32 0.9500 .
C33 C34 1.376(2) .
C33 H33 0.9500 .
C34 C35 1.379(2) .
C34 H34 0.9500 .
C35 C36 1.385(2) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.387(2) .
C37 C38 1.394(2) .
C38 C39 1.380(2) .
C38 H38 0.9500 .
C39 C40 1.380(2) .
C39 H39 0.9500 .
C40 C41 1.379(2) .
C40 H40 0.9500 .
C41 C42 1.383(2) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.390(2) .
C43 C44 1.396(2) .
C44 C45 1.381(2) .
C44 H44 0.9500 .
C45 C46 1.382(2) .
C45 H45 0.9500 .
C46 C47 1.381(2) .
C46 H46 0.9500 .
C47 C48 1.386(2) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.392(2) .
C49 C54 1.392(2) .
C50 C51 1.383(2) .
C50 H50 0.9500 .
C51 C52 1.382(2) .
C51 H51 0.9500 .
C52 C53 1.380(2) .
C52 H52 0.9500 .
C53 C54 1.383(2) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.495(5) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.3900 .
C56 C61 1.3900 .
C57 C58 1.3900 .
C57 H57A 0.9500 .
C58 C59 1.3900 .
C58 H58A 0.9500 .
C59 C60 1.3900 .
C59 H59A 0.9500 .
C60 C61 1.3900 .
C60 H60A 0.9500 .
C61 H61A 0.9500 .
C55' C56' 1.473(9) .
C55' H55D 0.9800 .
C55' H55E 0.9800 .
C55' H55F 0.9800 .
C56' C57' 1.3900 .
C56' C61' 1.3900 .
C57' C58' 1.3900 .
C57' H57B 0.9500 .
C58' C59' 1.3900 .
C58' H58B 0.9500 .
C59' C60' 1.3900 .
C59' H59B 0.9500 .
C60' C61' 1.3900 .
C60' H60B 0.9500 .
C61' H61B 0.9500 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C19 C1 C2 C3 8.0(2) . . . .
C25 C1 C2 C3 -170.17(13) . . . .
C19 C1 C2 C31 -174.30(13) . . . .
C25 C1 C2 C31 7.5(2) . . . .
C1 C2 C3 C4 51.6(2) . . . .
C31 C2 C3 C4 -126.28(15) . . . .
C1 C2 C3 C8 -135.73(16) . . . .
C31 C2 C3 C8 46.44(18) . . . .
C8 C3 C4 C5 -0.5(2) . . . .
C2 C3 C4 C5 172.38(14) . . . .
C3 C4 C5 C6 0.6(2) . . . .
C4 C5 C6 C7 0.0(2) . . . .
C4 C5 C6 C9 -179.71(15) . . . .
C5 C6 C7 C8 -0.7(2) . . . .
C9 C6 C7 C8 179.07(14) . . . .
C6 C7 C8 C3 0.8(2) . . . .
C4 C3 C8 C7 -0.1(2) . . . .
C2 C3 C8 C7 -173.17(14) . . . .
C7 C6 C9 C10 174.82(16) . . . .
C5 C6 C9 C10 -5.4(3) . . . .
C6 C9 C10 C11 -179.68(13) . . . .
C9 C10 C11 C12 -175.77(16) . . . .
C9 C10 C11 C16 5.9(3) . . . .
C16 C11 C12 C13 1.3(2) . . . .
C10 C11 C12 C13 -177.17(14) . . . .
C11 C12 C13 C14 -0.8(2) . . . .
C12 C13 C14 C15 -0.2(2) . . . .
C12 C13 C14 C17 173.78(14) . . . .
C13 C14 C15 C16 0.7(2) . . . .
C17 C14 C15 C16 -173.22(14) . . . .
C14 C15 C16 C11 -0.1(2) . . . .
C12 C11 C16 C15 -0.8(2) . . . .
C10 C11 C16 C15 177.55(14) . . . .
C15 C14 C17 C18 -50.4(2) . . . .
C13 C14 C17 C18 135.89(16) . . . .
C15 C14 C17 C49 127.85(15) . . . .
C13 C14 C17 C49 -45.88(19) . . . .
C14 C17 C18 C37 170.06(13) . . . .
C49 C17 C18 C37 -8.0(2) . . . .
C14 C17 C18 C43 -9.7(2) . . . .
C49 C17 C18 C43 172.25(13) . . . .
C2 C1 C19 C20 56.7(2) . . . .
C25 C1 C19 C20 -124.95(15) . . . .
C2 C1 C19 C24 -127.14(16) . . . .
C25 C1 C19 C24 51.19(18) . . . .
C24 C19 C20 C21 0.1(2) . . . .
C1 C19 C20 C21 176.37(14) . . . .
C19 C20 C21 C22 0.7(2) . . . .
C20 C21 C22 C23 -0.3(2) . . . .
C21 C22 C23 C24 -0.9(2) . . . .
C22 C23 C24 C19 1.8(2) . . . .
C20 C19 C24 C23 -1.4(2) . . . .
C1 C19 C24 C23 -177.64(14) . . . .
C2 C1 C25 C26 81.06(19) . . . .
C19 C1 C25 C26 -97.30(16) . . . .
C2 C1 C25 C30 -102.30(18) . . . .
C19 C1 C25 C30 79.35(17) . . . .
C30 C25 C26 C27 -0.1(2) . . . .
C1 C25 C26 C27 176.66(15) . . . .
C25 C26 C27 C28 0.1(3) . . . .
C26 C27 C28 C29 0.3(3) . . . .
C27 C28 C29 C30 -0.8(3) . . . .
C26 C25 C30 C29 -0.4(2) . . . .
C1 C25 C30 C29 -177.10(14) . . . .
C28 C29 C30 C25 0.9(2) . . . .
C1 C2 C31 C32 62.4(2) . . . .
C3 C2 C31 C32 -119.72(15) . . . .
C1 C2 C31 C36 -121.38(16) . . . .
C3 C2 C31 C36 56.55(17) . . . .
C36 C31 C32 C33 0.6(2) . . . .
C2 C31 C32 C33 176.93(13) . . . .
C31 C32 C33 C34 -0.3(2) . . . .
C32 C33 C34 C35 0.4(2) . . . .
C33 C34 C35 C36 -0.9(2) . . . .
C34 C35 C36 C31 1.2(2) . . . .
C32 C31 C36 C35 -1.1(2) . . . .
C2 C31 C36 C35 -177.47(13) . . . .
C17 C18 C37 C42 130.89(16) . . . .
C43 C18 C37 C42 -49.36(18) . . . .
C17 C18 C37 C38 -52.6(2) . . . .
C43 C18 C37 C38 127.14(15) . . . .
C42 C37 C38 C39 1.0(2) . . . .
C18 C37 C38 C39 -175.65(14) . . . .
C37 C38 C39 C40 -0.6(2) . . . .
C38 C39 C40 C41 -0.3(2) . . . .
C39 C40 C41 C42 0.9(2) . . . .
C40 C41 C42 C37 -0.5(2) . . . .
C38 C37 C42 C41 -0.4(2) . . . .
C18 C37 C42 C41 176.25(14) . . . .
C17 C18 C43 C48 -56.5(2) . . . .
C37 C18 C43 C48 123.74(15) . . . .
C17 C18 C43 C44 127.13(16) . . . .
C37 C18 C43 C44 -52.61(18) . . . .
C48 C43 C44 C45 1.1(2) . . . .
C18 C43 C44 C45 177.57(14) . . . .
C43 C44 C45 C46 -1.5(2) . . . .
C44 C45 C46 C47 0.7(2) . . . .
C45 C46 C47 C48 0.5(2) . . . .
C46 C47 C48 C43 -0.8(2) . . . .
C44 C43 C48 C47 0.1(2) . . . .
C18 C43 C48 C47 -176.36(14) . . . .
C18 C17 C49 C50 125.89(16) . . . .
C14 C17 C49 C50 -52.37(18) . . . .
C18 C17 C49 C54 -56.2(2) . . . .
C14 C17 C49 C54 125.54(15) . . . .
C54 C49 C50 C51 1.6(2) . . . .
C17 C49 C50 C51 179.55(13) . . . .
C49 C50 C51 C52 -1.6(2) . . . .
C50 C51 C52 C53 0.5(2) . . . .
C51 C52 C53 C54 0.6(2) . . . .
C52 C53 C54 C49 -0.6(2) . . . .
C50 C49 C54 C53 -0.5(2) . . . .
C17 C49 C54 C53 -178.44(14) . . . .
C61 C56 C57 C58 0.0 . . . .
C55 C56 C57 C58 -178.5(3) . . . .
C56 C57 C58 C59 0.0 . . . .
C57 C58 C59 C60 0.0 . . . .
C58 C59 C60 C61 0.0 . . . .
C59 C60 C61 C56 0.0 . . . .
C57 C56 C61 C60 0.0 . . . .
C55 C56 C61 C60 178.5(3) . . . .
C61' C56' C57' C58' 0.0 . . . .
C55' C56' C57' C58' 180.0(5) . . . .
C56' C57' C58' C59' 0.0 . . . .
C57' C58' C59' C60' 0.0 . . . .
C58' C59' C60' C61' 0.0 . . . .
C59' C60' C61' C56' 0.0 . . . .
C57' C56' C61' C60' 0.0 . . . .
C55' C56' C61' C60' -180.0(5) . . . .
