#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:22:13 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178896 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/25/4112542.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_4112542
loop_
_publ_author_name
'Xianfeng Shen'
'Douglas M. Ho'
'Robert A. Pascal'
_publ_section_title
;
 Synthesis of Polyphenylene Dendrimers Related to "Cubic Graphite"
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5798
_journal_page_last               5805
_journal_paper_doi               10.1021/ja030675c
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety         'C258 H174'
_chemical_formula_structural     'C258 H174 . 14(C H2 Cl2)'
_chemical_formula_sum            'C272 H202 Cl28'
_chemical_formula_weight         4462.94
_chemical_name_systematic
; 
 Hexakis(2',3',4',5',6'-pentaphenylbiphenyl-4-yl)benzene 
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   48.2928(11)
_cell_length_b                   48.2928(11)
_cell_length_c                   11.8656(11)
_cell_measurement_reflns_used    62392
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.84
_cell_measurement_theta_min      1.46
_cell_volume                     23965(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method
'omega scans; 1400 0.5 deg frames, 480 sec/deg'
_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  0.104
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            62392
_diffrn_reflns_theta_max         18.84
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.928
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6930
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -8.34(999)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.204
_refine_ls_hydrogen_treatment    'XYZ riding, U(H) = 1.2U(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     389
_refine_ls_restrained_S_all      1.009
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_obs          0.1321
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2799P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3751
_refine_ls_wR_factor_obs         0.3431
_reflns_number_observed          2777
_reflns_number_total             4402
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja030675c.cif
_cod_data_source_block           rap118r3msqf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        23965.4(24)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               4112542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C -0.31604(4) 0.31604(4) 1.3459(8) 0.101(3) Uani 1 d SDU .
C2 C -0.29924(7) 0.35038(3) 1.3436(7) 0.086(3) Uani 1 d SDU .
C11 C -0.2956(2) 0.30044(10) 1.3585(6) 0.135(6) Uani 0.50 d PGDU -1
C12 C -0.2792(2) 0.30420(15) 1.4587(7) 0.121(6) Uani 0.50 d PGDU -1
H12 H -0.2771(3) 0.3195(2) 1.5108(8) 0.145 Uiso 0.50 calc PR -1
C13 C -0.2659(2) 0.2851(2) 1.4810(5) 0.108(7) Uani 0.50 d PGDU -1
H13 H -0.2549(3) 0.2876(2) 1.5480(6) 0.130 Uiso 0.50 calc PR -1
C14 C -0.26901(12) 0.26217(10) 1.4031(3) 0.111(4) Uani 0.50 d PGDU -1
C15 C -0.2855(2) 0.25840(13) 1.3030(4) 0.123(5) Uani 0.50 d PGDU -1
H15 H -0.2876(3) 0.2431(2) 1.2509(5) 0.147 Uiso 0.50 calc PR -1
C16 C -0.2988(2) 0.27753(14) 1.2807(5) 0.101(5) Uani 0.50 d PGDU -1
H16 H -0.3098(3) 0.2750(2) 1.2137(6) 0.122 Uiso 0.50 calc PR -1
C21 C -0.2546(2) 0.2414(2) 1.4273(4) 0.120(7) Uani 0.50 d PGDU -1
C22 C -0.2606(2) 0.2263(2) 1.5314(4) 0.159(7) Uani 0.50 d PGDU -1
C23 C -0.2460(2) 0.2086(2) 1.5596(5) 0.172(8) Uani 0.50 d PGDU -1
C24 C -0.2255(3) 0.2061(2) 1.4837(7) 0.161(11) Uani 0.50 d PGDU -1
C25 C -0.2195(2) 0.2212(3) 1.3796(6) 0.146(6) Uani 1 d SGDU -1
C26 C -0.2340(2) 0.2389(2) 1.3514(3) 0.145(7) Uani 0.50 d PGDU -1
C31 C -0.2806(2) 0.2305(2) 1.6199(5) 0.166(8) Uani 0.50 d PGDU -1
C32 C -0.3133(2) 0.2172(3) 1.6038(9) 0.141(6) Uani 0.50 d PGDU -1
H32 H -0.3228(2) 0.2057(4) 1.5385(11) 0.169 Uiso 0.50 calc PR -1
C33 C -0.3317(3) 0.2211(4) 1.6854(13) 0.207(12) Uani 0.50 d PGU -1
H33 H -0.3536(3) 0.2122(5) 1.6747(16) 0.249 Uiso 0.50 calc PR -1
C34 C -0.3175(4) 0.2382(4) 1.7830(12) 0.196(11) Uani 0.50 d PGU -1
H34 H -0.3298(5) 0.2408(4) 1.8376(14) 0.235 Uiso 0.50 calc PR -1
C35 C -0.2847(4) 0.2515(4) 1.7990(9) 0.239(14) Uani 0.50 d PGU -1
H35 H -0.2752(5) 0.2630(5) 1.8643(11) 0.287 Uiso 0.50 calc PR -1
C36 C -0.2663(3) 0.2476(3) 1.7175(7) 0.209(13) Uani 0.50 d PGDU -1
H36 H -0.2444(3) 0.2565(4) 1.7282(9) 0.250 Uiso 0.50 calc PR -1
C41 C -0.2530(2) 0.1895(2) 1.6669(5) 0.219(9) Uani 0.50 d PGDU -1
C42 C -0.2829(3) 0.1626(3) 1.6830(10) 0.220(9) Uani 0.50 d PGDU -1
H42 H -0.2985(3) 0.1563(4) 1.6276(14) 0.264 Uiso 0.50 calc PR -1
C43 C -0.2893(4) 0.1450(4) 1.7819(13) 0.234(9) Uani 0.50 d PGU -1
H43 H -0.3093(4) 0.1269(4) 1.7926(18) 0.280 Uiso 0.50 calc PR -1
C44 C -0.2660(5) 0.1543(4) 1.8647(9) 0.211(8) Uani 0.50 d PGU -1
H44 H -0.2703(6) 0.1425(5) 1.9308(11) 0.254 Uiso 0.50 calc PR -1
C45 C -0.2361(4) 0.1813(4) 1.8486(7) 0.213(8) Uani 0.50 d PGU -1
H45 H -0.2205(5) 0.1875(6) 1.9040(10) 0.256 Uiso 0.50 calc PR -1
C46 C -0.2297(3) 0.1989(3) 1.7497(7) 0.203(8) Uani 0.50 d PGDU -1
H46 H -0.2097(3) 0.2169(4) 1.7389(11) 0.243 Uiso 0.50 calc PR -1
C51 C -0.2160(3) 0.1810(2) 1.5023(7) 0.254(10) Uani 0.50 d PGDU -1
C52 C -0.2394(4) 0.1490(2) 1.5089(16) 0.268(10) Uani 0.50 d PGDU -1
H52 H -0.2608(3) 0.1429(3) 1.5017(22) 0.322 Uiso 0.50 calc PR -1
C53 C -0.2307(5) 0.1258(3) 1.5261(20) 0.283(10) Uani 0.50 d PGU -1
H53 H -0.2463(6) 0.1044(3) 1.5304(28) 0.340 Uiso 0.50 calc PR -1
C54 C -0.1986(6) 0.1348(4) 1.5367(16) 0.287(11) Uani 0.50 d PGU -1
H54 H -0.1928(7) 0.1194(5) 1.5482(19) 0.344 Uiso 0.50 calc PR -1
C55 C -0.1752(4) 0.1669(5) 1.5302(15) 0.285(10) Uani 0.50 d PGU -1
H55 H -0.1538(5) 0.1729(6) 1.5373(21) 0.342 Uiso 0.50 calc PR -1
C56 C -0.1839(3) 0.1900(4) 1.5130(12) 0.264(9) Uani 0.50 d PGDU -1
H56 H -0.1683(3) 0.2115(4) 1.5086(19) 0.316 Uiso 0.50 calc PR -1
C61 C -0.1988(2) 0.2177(2) 1.2919(5) 0.171(10) Uani 0.50 d PGDU -1
C62 C -0.2107(3) 0.1896(3) 1.2303(9) 0.204(13) Uani 0.50 d PGDU -1
H62 H -0.2313(3) 0.1729(3) 1.2432(14) 0.245 Uiso 0.50 calc PR -1
C63 C -0.1916(4) 0.1864(3) 1.1495(9) 0.185(10) Uani 0.50 d PGU -1
H63 H -0.1995(5) 0.1675(4) 1.1083(13) 0.222 Uiso 0.50 calc PR -1
C64 C -0.1607(3) 0.2113(4) 1.1303(7) 0.199(12) Uani 0.50 d PGU -1
H64 H -0.1480(4) 0.2092(5) 1.0762(9) 0.239 Uiso 0.50 calc PR -1
C65 C -0.1489(3) 0.2395(4) 1.1918(11) 0.229(13) Uani 0.50 d PGU -1
H65 H -0.1282(3) 0.2562(5) 1.1790(17) 0.274 Uiso 0.50 calc PR -1
C66 C -0.1679(2) 0.2427(3) 1.2727(10) 0.202(13) Uani 0.50 d PGDU -1
H66 H -0.1600(3) 0.2615(3) 1.3139(15) 0.243 Uiso 0.50 calc PR -1
C71 C -0.2251(2) 0.2589(2) 1.2459(4) 0.166(9) Uani 0.50 d PGDU -1
C72 C -0.2331(3) 0.2442(3) 1.1409(3) 0.163(7) Uani 0.50 d PGDU -1
H72 H -0.2440(4) 0.2221(3) 1.1357(5) 0.195 Uiso 0.50 calc PR -1
C73 C -0.2249(3) 0.2627(4) 1.0436(4) 0.143(6) Uani 0.50 d PGU -1
H73 H -0.2303(5) 0.2529(5) 0.9733(4) 0.171 Uiso 0.50 calc PR -1
C74 C -0.2086(3) 0.2959(4) 1.0513(9) 0.154(7) Uani 0.50 d PGU -1
H74 H -0.2031(3) 0.3082(4) 0.9862(11) 0.184 Uiso 0.50 calc PR -1
C75 C -0.2006(3) 0.3106(3) 1.1564(11) 0.158(7) Uani 0.50 d PGU -1
H75 H -0.1897(4) 0.3327(3) 1.1615(15) 0.189 Uiso 0.50 calc PR -1
C76 C -0.2088(2) 0.2921(2) 1.2537(8) 0.156(7) Uani 0.50 d PGDU -1
H76 H -0.2035(4) 0.3019(2) 1.3239(10) 0.187 Uiso 0.50 calc PR -1
C111 C -0.26329(8) 0.36691(9) 1.3314(6) 0.075(3) Uani 0.50 d PGDU -1
C112 C -0.24396(9) 0.39249(12) 1.4013(5) 0.094(4) Uani 0.50 d PGDU -1
H112 H -0.25287(11) 0.3975(2) 1.4619(7) 0.113 Uiso 0.50 calc PR -1
C113 C -0.21131(8) 0.41059(12) 1.3807(4) 0.109(5) Uani 0.50 d PGDU -1
H113 H -0.19838(10) 0.4277(2) 1.4274(6) 0.130 Uiso 0.50 calc PR -1
C114 C -0.19799(7) 0.40310(12) 1.2901(3) 0.118(4) Uani 0.50 d PGDU -1
C115 C -0.21731(10) 0.37751(15) 1.2202(4) 0.113(5) Uani 0.50 d PGDU -1
H115 H -0.20840(13) 0.3725(2) 1.1596(6) 0.135 Uiso 0.50 calc PR -1
C116 C -0.24996(10) 0.35942(12) 1.2409(6) 0.116(5) Uani 0.50 d PGDU -1
H116 H -0.26289(13) 0.3423(2) 1.1941(8) 0.139 Uiso 0.50 calc PR -1
C121 C -0.16258(7) 0.4227(2) 1.2677(4) 0.150(7) Uani 0.50 d PGDU -1
C122 C -0.14056(14) 0.4261(2) 1.3497(4) 0.144(6) Uani 0.50 d PGDU -1
C123 C -0.10808(11) 0.4464(2) 1.3314(6) 0.163(7) Uani 1 d SGDU -1
C124 C -0.09761(8) 0.4634(2) 1.2310(7) 0.134(7) Uani 0.50 d PGDU -1
C125 C -0.11963(15) 0.4601(2) 1.1490(5) 0.136(6) Uani 0.50 d PGDU -1
C126 C -0.15211(12) 0.4397(2) 1.1673(4) 0.128(5) Uani 0.50 d PGDU -1
C131 C -0.14915(13) 0.4067(2) 1.4568(4) 0.137(6) Uani 0.50 d PGDU -1
C132 C -0.1626(3) 0.3737(2) 1.4517(10) 0.231(15) Uani 0.50 d PGDU -1
H132 H -0.1663(4) 0.3636(2) 1.3822(12) 0.277 Uiso 0.50 calc PR -1
C133 C -0.1705(4) 0.3559(3) 1.5505(13) 0.231(13) Uani 0.50 d PGU -1
H133 H -0.1795(5) 0.3338(3) 1.5470(17) 0.278 Uiso 0.50 calc PR -1
C134 C -0.1650(3) 0.3711(4) 1.6543(10) 0.260(18) Uani 0.50 d PGU -1
H134 H -0.1703(4) 0.3591(5) 1.7204(12) 0.312 Uiso 0.50 calc PR -1
C135 C -0.1515(3) 0.4041(4) 1.6594(5) 0.236(13) Uani 0.50 d PGU -1
H135 H -0.1478(5) 0.4142(5) 1.7289(4) 0.283 Uiso 0.50 calc PR -1
C136 C -0.1436(3) 0.4219(3) 1.5607(4) 0.195(13) Uani 0.50 d PGDU -1
H136 H -0.1346(4) 0.4440(3) 1.5641(6) 0.234 Uiso 0.50 calc PR -1
C141 C -0.08347(10) 0.4492(2) 1.4157(5) 0.178(10) Uani 0.50 d PGDU -1
C142 C -0.0640(2) 0.4782(3) 1.4695(10) 0.222(15) Uani 0.50 d PGDU -1
H142 H -0.0662(3) 0.4958(3) 1.4534(16) 0.267 Uiso 0.50 calc PR -1
C143 C -0.0413(2) 0.4807(5) 1.5473(9) 0.273(19) Uani 0.50 d PGU -1
H143 H -0.0283(3) 0.5001(6) 1.5833(15) 0.327 Uiso 0.50 calc PR -1
C144 C -0.0381(2) 0.4543(6) 1.5713(9) 0.305(24) Uani 0.50 d PGU -1
H144 H -0.0229(3) 0.4560(7) 1.6234(11) 0.366 Uiso 0.50 calc PR -1
C145 C -0.0575(3) 0.4254(5) 1.5176(15) 0.259(16) Uani 0.50 d PGU -1
H145 H -0.0554(5) 0.4077(6) 1.5336(23) 0.311 Uiso 0.50 calc PR -1
C146 C -0.0802(3) 0.4228(3) 1.4398(13) 0.213(13) Uani 0.50 d PGDU -1
H146 H -0.0932(4) 0.4034(3) 1.4038(19) 0.255 Uiso 0.50 calc PR -1
C151 C -0.06236(8) 0.4817(2) 1.2046(5) 0.210(12) Uani 0.50 d PGDU -1
C152 C -0.0456(2) 0.4655(3) 1.1899(13) 0.204(12) Uani 0.50 d PGDU -1
H152 H -0.0562(3) 0.4433(3) 1.1963(21) 0.244 Uiso 0.50 calc PR -1
C153 C -0.0131(2) 0.4823(4) 1.1656(14) 0.223(12) Uani 0.50 d PGU -1
H153 H -0.0020(3) 0.4714(5) 1.1557(22) 0.268 Uiso 0.50 calc PR -1
C154 C 0.00265(9) 0.5154(4) 1.1560(9) 0.200(11) Uani 0.50 d PGU -1
H154 H 0.02440(10) 0.5267(5) 1.1397(11) 0.239 Uiso 0.50 calc PR -1
C155 C -0.0141(2) 0.5317(3) 1.1707(16) 0.205(11) Uani 0.50 d PGU -1
H155 H -0.0035(3) 0.5538(3) 1.1643(24) 0.245 Uiso 0.50 calc PR -1
C156 C -0.0466(2) 0.5148(2) 1.1951(15) 0.196(11) Uani 0.50 d PGDU -1
H156 H -0.0578(3) 0.5257(2) 1.2049(23) 0.236 Uiso 0.50 calc PR -1
C161 C -0.11065(13) 0.4756(2) 1.0344(4) 0.136(6) Uani 0.50 d PGDU -1
C162 C -0.0942(3) 0.4671(3) 0.9589(6) 0.143(7) Uani 0.50 d PGDU -1
H162 H -0.0887(4) 0.4519(4) 0.9790(9) 0.171 Uiso 0.50 calc PR -1
C163 C -0.0859(3) 0.4814(4) 0.8533(5) 0.205(10) Uani 0.50 d PGU -1
H163 H -0.0748(4) 0.4757(5) 0.8027(8) 0.246 Uiso 0.50 calc PR -1
C164 C -0.0941(3) 0.5042(3) 0.8232(6) 0.201(11) Uani 0.50 d PGU -1
H164 H -0.0886(4) 0.5138(4) 0.7525(7) 0.241 Uiso 0.50 calc PR -1
C165 C -0.1106(4) 0.5127(3) 0.8987(10) 0.243(16) Uani 0.50 d PGU -1
H165 H -0.1161(5) 0.5279(4) 0.8786(13) 0.292 Uiso 0.50 calc PR -1
C166 C -0.1189(3) 0.4984(3) 1.0044(8) 0.159(7) Uani 0.50 d PGDU -1
H166 H -0.1299(4) 0.5040(4) 1.0549(11) 0.190 Uiso 0.50 calc PR -1
C171 C -0.17783(11) 0.4359(2) 1.0862(4) 0.127(6) Uani 0.50 d PGDU -1
C172 C -0.1811(2) 0.4211(2) 0.9828(4) 0.157(12) Uani 0.50 d PGDU -1
H172 H -0.1674(3) 0.4135(3) 0.9636(7) 0.188 Uiso 0.50 calc PR -1
C173 C -0.2048(2) 0.4175(3) 0.9081(6) 0.162(8) Uani 0.50 d PGU -1
H173 H -0.2070(3) 0.4076(4) 0.8389(7) 0.194 Uiso 0.50 calc PR -1
C174 C -0.2252(2) 0.4289(4) 0.9368(10) 0.221(13) Uani 0.50 d PGU -1
H174 H -0.2411(3) 0.4265(4) 0.8868(12) 0.265 Uiso 0.50 calc PR -1
C175 C -0.2220(3) 0.4437(4) 1.0402(11) 0.192(11) Uani 0.50 d PGU -1
H175 H -0.2357(4) 0.4513(5) 1.0594(15) 0.231 Uiso 0.50 calc PR -1
C176 C -0.1983(2) 0.4472(3) 1.1149(8) 0.179(9) Uani 0.50 d PGDU -1
H176 H -0.1961(3) 0.4572(4) 1.1841(10) 0.215 Uiso 0.50 calc PR -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'
Cl Cl 0.1484 0.1585 '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 C2 118.6(3) . 3_455
C2 C1 C11 125.0(4) . 4
C2 C1 C11 116.3(2) 3_455 4
C2 C1 C11 116.3(2) . .
C2 C1 C11 125.0(4) 3_455 .
C11 C1 C11 8.7(5) 4 .
C1 C2 C1 121.4(3) . 2_565
C1 C2 C111 121.9(4) . 6_565
C1 C2 C111 116.6(2) 2_565 6_565
C1 C2 C111 116.61(15) . .
C1 C2 C111 121.9(4) 2_565 .
C111 C2 C111 5.3(4) 6_565 .
C12 C11 C16 120.0 . .
C12 C11 C1 119.32(8) . .
C16 C11 C1 119.36(8) . .
C13 C12 C11 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 C21 120.00(6) . .
C13 C14 C21 120.00(6) . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C11 120.0 . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
C22 C21 C26 120.0 . .
C22 C21 C14 118.3(3) . .
C26 C21 C14 121.5(3) . .
C21 C22 C23 120.0 . .
C21 C22 C31 121.8(4) . .
C23 C22 C31 118.0(4) . .
C24 C23 C22 120.0 . .
C24 C23 C41 116.5(4) . .
C22 C23 C41 123.4(4) . .
C23 C24 C25 120.0 . .
C23 C24 C51 119.4(5) . .
C25 C24 C51 119.0(5) . .
C26 C25 C24 120.0 . .
C26 C25 C61 117.9(4) . .
C24 C25 C61 122.0(4) . .
C25 C26 C21 120.0 . .
C25 C26 C71 121.6(4) . .
C21 C26 C71 118.0(4) . .
C32 C31 C36 120.0 . .
C32 C31 C22 120.00(6) . .
C36 C31 C22 120.00(6) . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C31 120.0 . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
C42 C41 C46 120.0 . .
C42 C41 C23 120.00(6) . .
C46 C41 C23 120.00(6) . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C44 C43 C42 120.0 . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.00(5) . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 H46 120.0 . .
C41 C46 H46 120.0 . .
C52 C51 C56 120.0 . .
C52 C51 C24 120.00(6) . .
C56 C51 C24 120.00(6) . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C55 120.0 . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C56 C55 C54 120.0 . .
C56 C55 H55 120.00(5) . .
C54 C55 H55 120.0 . .
C55 C56 C51 120.0 . .
C55 C56 H56 120.0 . .
C51 C56 H56 120.0 . .
C62 C61 C66 120.0 . .
C62 C61 C25 120.00(6) . .
C66 C61 C25 120.00(6) . .
C61 C62 C63 120.0 . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C64 C63 C62 120.0 . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
C63 C64 C65 120.0 . .
C63 C64 H64 120.0 . .
C65 C64 H64 120.0 . .
C64 C65 C66 120.0 . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C65 C66 C61 120.0 . .
C65 C66 H66 120.0 . .
C61 C66 H66 120.0 . .
C72 C71 C76 120.0 . .
C72 C71 C26 119.99(6) . .
C76 C71 C26 120.01(6) . .
C71 C72 C73 120.0 . .
C71 C72 H72 120.0 . .
C73 C72 H72 120.0 . .
C74 C73 C72 120.0 . .
C74 C73 H73 120.0 . .
C72 C73 H73 120.0 . .
C73 C74 C75 120.0 . .
C73 C74 H74 120.0 . .
C75 C74 H74 120.0 . .
C74 C75 C76 120.0 . .
C74 C75 H75 120.0 . .
C76 C75 H75 120.0 . .
C75 C76 C71 120.0 . .
C75 C76 H76 120.0 . .
C71 C76 H76 120.0 . .
C112 C111 C116 120.0 . .
C112 C111 C2 119.71(7) . .
C116 C111 C2 119.68(7) . .
C111 C112 C113 120.0 . .
C111 C112 H112 120.0 . .
C113 C112 H112 120.0 . .
C112 C113 C114 120.0 . .
C112 C113 H113 120.0 . .
C114 C113 H113 120.0 . .
C115 C114 C113 120.0 . .
C115 C114 C121 119.99(6) . .
C113 C114 C121 120.01(6) . .
C114 C115 C116 120.0 . .
C114 C115 H115 120.0 . .
C116 C115 H115 120.0 . .
C115 C116 C111 120.0 . .
C115 C116 H116 120.0 . .
C111 C116 H116 120.0 . .
C122 C121 C126 120.0 . .
C122 C121 C114 120.7(3) . .
C126 C121 C114 119.1(3) . .
C123 C122 C121 120.0 . .
C123 C122 C131 115.7(4) . .
C121 C122 C131 124.1(4) . .
C122 C123 C124 120.0 . .
C122 C123 C141 121.3(4) . .
C124 C123 C141 118.6(4) . .
C123 C124 C125 120.0 . .
C123 C124 C151 119.6(4) . .
C125 C124 C151 119.8(4) . .
C126 C125 C124 120.0 . .
C126 C125 C161 115.8(4) . .
C124 C125 C161 124.1(4) . .
C125 C126 C121 120.0 . .
C125 C126 C171 123.8(4) . .
C121 C126 C171 116.1(4) . .
C132 C131 C136 120.0 . .
C132 C131 C122 120.01(6) . .
C136 C131 C122 119.99(6) . .
C133 C132 C131 120.0 . .
C133 C132 H132 120.0 . .
C131 C132 H132 120.0 . .
C132 C133 C134 120.0 . .
C132 C133 H133 120.0 . .
C134 C133 H133 120.0 . .
C135 C134 C133 120.0 . .
C135 C134 H134 120.0 . .
C133 C134 H134 120.0 . .
C134 C135 C136 120.0 . .
C134 C135 H135 120.0 . .
C136 C135 H135 120.0 . .
C135 C136 C131 120.0 . .
C135 C136 H136 120.0 . .
C131 C136 H136 120.0 . .
C142 C141 C146 120.0 . .
C142 C141 C123 120.00(6) . .
C146 C141 C123 120.00(6) . .
C141 C142 C143 120.0 . .
C141 C142 H142 120.0 . .
C143 C142 H142 120.0 . .
C144 C143 C142 120.0 . .
C144 C143 H143 120.0 . .
C142 C143 H143 120.0 . .
C143 C144 C145 120.0 . .
C143 C144 H144 120.0 . .
C145 C144 H144 120.0 . .
C146 C145 C144 120.0 . .
C146 C145 H145 120.0 . .
C144 C145 H145 120.0 . .
C145 C146 C141 120.0 . .
C145 C146 H146 120.0 . .
C141 C146 H146 120.0 . .
C152 C151 C156 120.0 . .
C152 C151 C124 119.99(6) . .
C156 C151 C124 120.01(6) . .
C151 C152 C153 120.0 . .
C151 C152 H152 120.0 . .
C153 C152 H152 120.0 . .
C152 C153 C154 120.0 . .
C152 C153 H153 120.0 . .
C154 C153 H153 120.0 . .
C155 C154 C153 120.0 . .
C155 C154 H154 120.0 . .
C153 C154 H154 120.0 . .
C154 C155 C156 120.0 . .
C154 C155 H155 120.00(6) . .
C156 C155 H155 120.0 . .
C155 C156 C151 120.0 . .
C155 C156 H156 120.0 . .
C151 C156 H156 120.0 . .
C162 C161 C166 120.0 . .
C162 C161 C125 119.99(6) . .
C166 C161 C125 120.01(6) . .
C161 C162 C163 120.0 . .
C161 C162 H162 120.0 . .
C163 C162 H162 120.0 . .
C164 C163 C162 120.0 . .
C164 C163 H163 120.0 . .
C162 C163 H163 120.0 . .
C163 C164 C165 120.0 . .
C163 C164 H164 120.0 . .
C165 C164 H164 120.0 . .
C166 C165 C164 120.0 . .
C166 C165 H165 120.0 . .
C164 C165 H165 120.0 . .
C165 C166 C161 120.0 . .
C165 C166 H166 120.0 . .
C161 C166 H166 120.0 . .
C172 C171 C176 120.0 . .
C172 C171 C126 120.01(6) . .
C176 C171 C126 119.99(6) . .
C173 C172 C171 120.0 . .
C173 C172 H172 120.0 . .
C171 C172 H172 120.0 . .
C172 C173 C174 120.0 . .
C172 C173 H173 120.0 . .
C174 C173 H173 120.0 . .
C175 C174 C173 120.0 . .
C175 C174 H174 120.0 . .
C173 C174 H174 120.0 . .
C174 C175 C176 120.0 . .
C174 C175 H175 120.0 . .
C176 C175 H175 120.0 . .
C175 C176 C171 120.0 . .
C175 C176 H176 120.0 . .
C171 C176 H176 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 1.437(2) .
C1 C2 1.437(2) 3_455
C1 C11 1.5172(11) 4
C1 C11 1.5173(11) .
C2 C1 1.437(2) 2_565
C2 C111 1.5119(10) 6_565
C2 C111 1.51 .
C11 C12 1.39 .
C11 C16 1.39 .
C12 C13 1.39 .
C12 H12 0.93 .
C13 C14 1.39 .
C13 H13 0.93 .
C14 C15 1.39 .
C14 C21 1.51 .
C15 C16 1.39 .
C15 H15 0.93 .
C16 H16 0.93 .
C21 C22 1.39 .
C21 C26 1.39 .
C22 C23 1.39 .
C22 C31 1.51 .
C23 C24 1.39 .
C23 C41 1.51 .
C24 C25 1.39 .
C24 C51 1.51 .
C25 C26 1.39 .
C25 C61 1.51 .
C26 C71 1.51 .
C31 C32 1.39 .
C31 C36 1.39 .
C32 C33 1.39 .
C32 H32 0.93 .
C33 C34 1.39 .
C33 H33 0.93 .
C34 C35 1.39 .
C34 H34 0.93 .
C35 C36 1.39 .
C35 H35 0.93 .
C36 H36 0.93 .
C41 C42 1.39 .
C41 C46 1.39 .
C42 C43 1.39 .
C42 H42 0.93 .
C43 C44 1.39 .
C43 H43 0.93 .
C44 C45 1.39 .
C44 H44 0.93 .
C45 C46 1.39 .
C45 H45 0.93 .
C46 H46 0.93 .
C51 C52 1.39 .
C51 C56 1.39 .
C52 C53 1.39 .
C52 H52 0.93 .
C53 C54 1.39 .
C53 H53 0.93 .
C54 C55 1.39 .
C54 H54 0.93 .
C55 C56 1.39 .
C55 H55 0.93 .
C56 H56 0.93 .
C61 C62 1.39 .
C61 C66 1.39 .
C62 C63 1.39 .
C62 H62 0.93 .
C63 C64 1.39 .
C63 H63 0.93 .
C64 C65 1.39 .
C64 H64 0.93 .
C65 C66 1.39 .
C65 H65 0.93 .
C66 H66 0.93 .
C71 C72 1.39 .
C71 C76 1.39 .
C72 C73 1.39 .
C72 H72 0.93 .
C73 C74 1.39 .
C73 H73 0.93 .
C74 C75 1.39 .
C74 H74 0.93 .
C75 C76 1.39 .
C75 H75 0.93 .
C76 H76 0.93 .
C111 C112 1.39 .
C111 C116 1.39 .
C112 C113 1.39 .
C112 H112 0.93 .
C113 C114 1.39 .
C113 H113 0.93 .
C114 C115 1.39 .
C114 C121 1.51 .
C115 C116 1.39 .
C115 H115 0.93 .
C116 H116 0.93 .
C121 C122 1.39 .
C121 C126 1.39 .
C122 C123 1.39 .
C122 C131 1.51 .
C123 C124 1.39 .
C123 C141 1.51 .
C124 C125 1.39 .
C124 C151 1.51 .
C125 C126 1.39 .
C125 C161 1.51 .
C126 C171 1.51 .
C131 C132 1.39 .
C131 C136 1.39 .
C132 C133 1.39 .
C132 H132 0.93 .
C133 C134 1.39 .
C133 H133 0.93 .
C134 C135 1.39 .
C134 H134 0.93 .
C135 C136 1.39 .
C135 H135 0.93 .
C136 H136 0.93 .
C141 C142 1.39 .
C141 C146 1.39 .
C142 C143 1.39 .
C142 H142 0.93 .
C143 C144 1.39 .
C143 H143 0.93 .
C144 C145 1.39 .
C144 H144 0.93 .
C145 C146 1.39 .
C145 H145 0.93 .
C146 H146 0.93 .
C151 C152 1.39 .
C151 C156 1.39 .
C152 C153 1.39 .
C152 H152 0.93 .
C153 C154 1.39 .
C153 H153 0.93 .
C154 C155 1.39 .
C154 H154 0.93 .
C155 C156 1.39 .
C155 H155 0.93 .
C156 H156 0.93 .
C161 C162 1.39 .
C161 C166 1.39 .
C162 C163 1.39 .
C162 H162 0.93 .
C163 C164 1.39 .
C163 H163 0.93 .
C164 C165 1.39 .
C164 H164 0.93 .
C165 C166 1.39 .
C165 H165 0.93 .
C166 H166 0.93 .
C171 C172 1.39 .
C171 C176 1.39 .
C172 C173 1.39 .
C172 H172 0.93 .
C173 C174 1.39 .
C173 H173 0.93 .
C174 C175 1.39 .
C174 H174 0.93 .
C175 C176 1.39 .
C175 H175 0.93 .
C176 H176 0.93 .
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_4
C2 C1 C2 C1 3.8(13) 3_455 2_565
C11 C1 C2 C1 -171.9(4) 4 2_565
C11 C1 C2 C1 -172.3(5) . 2_565
C2 C1 C2 C111 -172.4(4) 3_455 6_565
C11 C1 C2 C111 11.9(8) 4 6_565
C11 C1 C2 C111 11.5(7) . 6_565
C2 C1 C2 C111 -172.6(4) 3_455 .
C11 C1 C2 C111 11.7(7) 4 .
C11 C1 C2 C111 11.3(6) . .
C2 C1 C11 C12 66.8(6) . .
C2 C1 C11 C12 -109.0(6) 3_455 .
C11 C1 C11 C12 -111.2(4) 4 .
C2 C1 C11 C16 -126.3(6) . .
C2 C1 C11 C16 57.9(8) 3_455 .
C11 C1 C11 C16 55.7(5) 4 .
C16 C11 C12 C13 0.0 . .
C1 C11 C12 C13 166.8(5) . .
C11 C12 C13 C14 0.0 . .
C12 C13 C14 C15 0.0 . .
C12 C13 C14 C21 180.0 . .
C13 C14 C15 C16 0.0 . .
C21 C14 C15 C16 180.0 . .
C14 C15 C16 C11 0.0 . .
C12 C11 C16 C15 0.0 . .
C1 C11 C16 C15 -166.8(5) . .
C15 C14 C21 C22 -130.8(5) . .
C13 C14 C21 C22 49.2(5) . .
C15 C14 C21 C26 53.4(5) . .
C13 C14 C21 C26 -126.6(5) . .
C26 C21 C22 C23 0.0 . .
C14 C21 C22 C23 -175.9(5) . .
C26 C21 C22 C31 175.1(6) . .
C14 C21 C22 C31 -0.8(6) . .
C21 C22 C23 C24 0.0 . .
C31 C22 C23 C24 -175.3(6) . .
C21 C22 C23 C41 -175.4(6) . .
C31 C22 C23 C41 9.4(7) . .
C22 C23 C24 C25 0.0 . .
C41 C23 C24 C25 175.7(6) . .
C22 C23 C24 C51 -165.6(6) . .
C41 C23 C24 C51 10.1(6) . .
C23 C24 C25 C26 0.0 . .
C51 C24 C25 C26 165.7(6) . .
C23 C24 C25 C61 -176.6(6) . .
C51 C24 C25 C61 -10.9(7) . .
C24 C25 C26 C21 0.0 . .
C61 C25 C26 C21 176.7(6) . .
C24 C25 C26 C71 172.4(6) . .
C61 C25 C26 C71 -10.9(6) . .
C22 C21 C26 C25 0.0 . .
C14 C21 C26 C25 175.8(5) . .
C22 C21 C26 C71 -172.6(5) . .
C14 C21 C26 C71 3.1(6) . .
C21 C22 C31 C32 69.9(7) . .
C23 C22 C31 C32 -114.9(7) . .
C21 C22 C31 C36 -110.1(7) . .
C23 C22 C31 C36 65.1(7) . .
C36 C31 C32 C33 0.0 . .
C22 C31 C32 C33 180.0 . .
C31 C32 C33 C34 0.0 . .
C32 C33 C34 C35 0.0 . .
C33 C34 C35 C36 0.0 . .
C34 C35 C36 C31 0.0 . .
C32 C31 C36 C35 0.0 . .
C22 C31 C36 C35 180.0 . .
C24 C23 C41 C42 -107.7(8) . .
C22 C23 C41 C42 67.9(8) . .
C24 C23 C41 C46 72.3(8) . .
C22 C23 C41 C46 -112.1(8) . .
C46 C41 C42 C43 0.0 . .
C23 C41 C42 C43 180.0 . .
C41 C42 C43 C44 0.0 . .
C42 C43 C44 C45 0.0 . .
C43 C44 C45 C46 0.0 . .
C44 C45 C46 C41 0.0 . .
C42 C41 C46 C45 0.0 . .
C23 C41 C46 C45 180.0 . .
C23 C24 C51 C52 57.9(8) . .
C25 C24 C51 C52 -107.9(8) . .
C23 C24 C51 C56 -122.1(8) . .
C25 C24 C51 C56 72.1(8) . .
C56 C51 C52 C53 0.0 . .
C24 C51 C52 C53 180.0 . .
C51 C52 C53 C54 0.0 . .
C52 C53 C54 C55 0.0 . .
C53 C54 C55 C56 0.0 . .
C54 C55 C56 C51 0.0 . .
C52 C51 C56 C55 0.0 . .
C24 C51 C56 C55 180.0 . .
C26 C25 C61 C62 -101.5(8) . .
C24 C25 C61 C62 75.2(8) . .
C26 C25 C61 C66 78.5(8) . .
C24 C25 C61 C66 -104.8(7) . .
C66 C61 C62 C63 0.0 . .
C25 C61 C62 C63 180.0 . .
C61 C62 C63 C64 0.0 . .
C62 C63 C64 C65 0.0 . .
C63 C64 C65 C66 0.0 . .
C64 C65 C66 C61 0.0 . .
C62 C61 C66 C65 0.0 . .
C25 C61 C66 C65 180.0 . .
C25 C26 C71 C72 69.2(6) . .
C21 C26 C71 C72 -118.3(6) . .
C25 C26 C71 C76 -110.8(6) . .
C21 C26 C71 C76 61.7(6) . .
C76 C71 C72 C73 0.0 . .
C26 C71 C72 C73 180.0 . .
C71 C72 C73 C74 0.0 . .
C72 C73 C74 C75 0.0 . .
C73 C74 C75 C76 0.0 . .
C74 C75 C76 C71 0.0 . .
C72 C71 C76 C75 0.0 . .
C26 C71 C76 C75 180.0 . .
C1 C2 C111 C112 -133.4(5) . .
C1 C2 C111 C112 50.2(7) 2_565 .
C111 C2 C111 C112 48.4(4) 6_565 .
C1 C2 C111 C116 55.5(7) . .
C1 C2 C111 C116 -120.8(6) 2_565 .
C111 C2 C111 C116 -122.7(4) 6_565 .
C116 C111 C112 C113 0.0 . .
C2 C111 C112 C113 -171.0(5) . .
C111 C112 C113 C114 0.0 . .
C112 C113 C114 C115 0.0 . .
C112 C113 C114 C121 180.0 . .
C113 C114 C115 C116 0.0 . .
C121 C114 C115 C116 180.0 . .
C114 C115 C116 C111 0.0 . .
C112 C111 C116 C115 0.0 . .
C2 C111 C116 C115 171.0(5) . .
C115 C114 C121 C122 -122.6(5) . .
C113 C114 C121 C122 57.4(5) . .
C115 C114 C121 C126 62.9(5) . .
C113 C114 C121 C126 -117.1(5) . .
C126 C121 C122 C123 0.0 . .
C114 C121 C122 C123 -174.5(5) . .
C126 C121 C122 C131 -174.6(6) . .
C114 C121 C122 C131 10.9(7) . .
C121 C122 C123 C124 0.0 . .
C131 C122 C123 C124 175.0(6) . .
C121 C122 C123 C141 -176.5(7) . .
C131 C122 C123 C141 -1.5(7) . .
C122 C123 C124 C125 0.0 . .
C141 C123 C124 C125 176.6(7) . .
C122 C123 C124 C151 -171.3(6) . .
C141 C123 C124 C151 5.3(7) . .
C123 C124 C125 C126 0.0 . .
C151 C124 C125 C126 171.3(6) . .
C123 C124 C125 C161 -175.6(6) . .
C151 C124 C125 C161 -4.3(7) . .
C124 C125 C126 C121 0.0 . .
C161 C125 C126 C121 175.9(5) . .
C124 C125 C126 C171 176.5(6) . .
C161 C125 C126 C171 -7.6(6) . .
C122 C121 C126 C125 0.0 . .
C114 C121 C126 C125 174.6(5) . .
C122 C121 C126 C171 -176.8(5) . .
C114 C121 C126 C171 -2.2(5) . .
C123 C122 C131 C132 -112.8(7) . .
C121 C122 C131 C132 62.0(7) . .
C123 C122 C131 C136 67.2(7) . .
C121 C122 C131 C136 -118.0(7) . .
C136 C131 C132 C133 0.0 . .
C122 C131 C132 C133 180.0 . .
C131 C132 C133 C134 0.0 . .
C132 C133 C134 C135 0.0 . .
C133 C134 C135 C136 0.0 . .
C134 C135 C136 C131 0.0 . .
C132 C131 C136 C135 0.0 . .
C122 C131 C136 C135 180.0 . .
C122 C123 C141 C142 -117.0(7) . .
C124 C123 C141 C142 66.5(8) . .
C122 C123 C141 C146 63.0(7) . .
C124 C123 C141 C146 -113.5(8) . .
C146 C141 C142 C143 0.0 . .
C123 C141 C142 C143 180.0 . .
C141 C142 C143 C144 0.0 . .
C142 C143 C144 C145 0.0 . .
C143 C144 C145 C146 0.0 . .
C144 C145 C146 C141 0.0 . .
C142 C141 C146 C145 0.0 . .
C123 C141 C146 C145 180.0 . .
C123 C124 C151 C152 64.0(8) . .
C125 C124 C151 C152 -107.3(9) . .
C123 C124 C151 C156 -116.0(8) . .
C125 C124 C151 C156 72.7(9) . .
C156 C151 C152 C153 0.0 . .
C124 C151 C152 C153 180.0 . .
C151 C152 C153 C154 0.0 . .
C152 C153 C154 C155 0.0 . .
C153 C154 C155 C156 0.0 . .
C154 C155 C156 C151 0.0 . .
C152 C151 C156 C155 0.0 . .
C124 C151 C156 C155 180.0 . .
C126 C125 C161 C162 -111.5(7) . .
C124 C125 C161 C162 64.2(7) . .
C126 C125 C161 C166 68.5(7) . .
C124 C125 C161 C166 -115.8(7) . .
C166 C161 C162 C163 0.0 . .
C125 C161 C162 C163 180.0 . .
C161 C162 C163 C164 0.0 . .
C162 C163 C164 C165 0.0 . .
C163 C164 C165 C166 0.0 . .
C164 C165 C166 C161 0.0 . .
C162 C161 C166 C165 0.0 . .
C125 C161 C166 C165 180.0 . .
C125 C126 C171 C172 69.2(6) . .
C121 C126 C171 C172 -114.1(6) . .
C125 C126 C171 C176 -110.7(6) . .
C121 C126 C171 C176 65.9(6) . .
C176 C171 C172 C173 0.0 . .
C126 C171 C172 C173 180.0 . .
C171 C172 C173 C174 0.0 . .
C172 C173 C174 C175 0.0 . .
C173 C174 C175 C176 0.0 . .
C174 C175 C176 C171 0.0 . .
C172 C171 C176 C175 0.0 . .
C126 C171 C176 C175 180.0 . .
