#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:29:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179450 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/47/4334742.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_4334742
loop_
_publ_author_name
'Shangfeng Yang'
'Tao Wei'
'Nadezhda B. Tamm'
'Erhard Kemnitz'
'Sergey I. Troyanov'
_publ_section_title
;
 Trifluoromethyl and Chloro Derivatives of a Higher Fullerene D2-C80(2):
 C80(CF3)12 and C80Cl28
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4768
_journal_page_last               4770
_journal_paper_doi               10.1021/ic400358e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C80 Cl28.15'
_chemical_formula_weight         1958.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.605(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5110(10)
_cell_length_b                   43.534(3)
_cell_length_c                   20.8240(10)
_cell_measurement_reflns_used    120000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      4
_cell_volume                     13006.9(14)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.87933
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            178004
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         34.82
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_description       plate
_exptl_crystal_F_000             7669
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1972
_refine_ls_number_reflns         28520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+132.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                26748
_reflns_number_total             28520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400358e_si_002.cif
_cod_data_source_block           c80vcl2
_cod_database_code               4334742
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cl1 Cl 0.62725(7) 0.54445(2) 0.53542(5) 0.0181(2) Uani 1 1 d .
Cl2 Cl 0.39052(8) 0.56920(2) 0.52316(5) 0.0189(2) Uani 1 1 d .
Cl3 Cl 0.79549(8) 0.60432(3) 0.46316(5) 0.0198(2) Uani 1 1 d .
Cl4 Cl 0.85638(7) 0.53708(3) 0.45972(5) 0.0193(2) Uani 1 1 d .
Cl5 Cl 0.20496(7) 0.51149(3) 0.42601(5) 0.0200(2) Uani 1 1 d .
Cl6 Cl 0.14767(8) 0.57884(3) 0.42570(5) 0.0218(2) Uani 1 1 d .
Cl7 Cl 0.28380(8) 0.66700(2) 0.35066(6) 0.0220(2) Uani 1 1 d .
Cl8 Cl 0.80244(8) 0.65463(2) 0.32235(5) 0.0198(2) Uani 1 1 d .
Cl9 Cl 0.91352(7) 0.59503(3) 0.35058(5) 0.0200(2) Uani 1 1 d .
Cl10 Cl 0.87464(7) 0.48778(2) 0.33803(5) 0.0176(2) Uani 1 1 d .
Cl11 Cl 0.70033(7) 0.44955(2) 0.35321(5) 0.01644(19) Uani 1 1 d .
Cl12 Cl 0.17186(7) 0.46478(2) 0.27639(6) 0.0201(2) Uani 1 1 d .
Cl13 Cl 0.06504(7) 0.52307(3) 0.30168(6) 0.0210(2) Uani 1 1 d .
Cl14 Cl 0.10175(7) 0.63107(2) 0.30559(6) 0.0206(2) Uani 1 1 d .
Cl15 Cl 0.15606(8) 0.65482(2) 0.17760(5) 0.0208(2) Uani 1 1 d .
Cl16 Cl 0.67241(8) 0.67152(2) 0.14987(5) 0.0202(2) Uani 1 1 d .
Cl17 Cl 0.85624(8) 0.63512(2) 0.19144(5) 0.0206(2) Uani 1 1 d .
Cl18 Cl 0.89618(7) 0.52771(3) 0.18081(5) 0.0192(2) Uani 1 1 d .
Cl19 Cl 0.79311(7) 0.46786(2) 0.19966(5) 0.0174(2) Uani 1 1 d .
Cl20 Cl 0.26365(7) 0.45219(2) 0.11674(5) 0.0195(2) Uani 1 1 d .
Cl21 Cl 0.08744(7) 0.48817(3) 0.14031(6) 0.0211(2) Uani 1 1 d .
Cl22 Cl 0.04535(7) 0.59560(3) 0.14131(6) 0.0222(2) Uani 1 1 d .
Cl23 Cl 0.16290(8) 0.60888(3) 0.03033(5) 0.0216(2) Uani 1 1 d .
Cl24 Cl 0.56708(8) 0.57944(3) -0.03450(5) 0.0206(2) Uani 1 1 d .
Cl25 Cl 0.81233(8) 0.58657(3) 0.06513(5) 0.0221(2) Uani 1 1 d .
Cl26 Cl 0.75717(8) 0.51946(3) 0.05505(5) 0.0201(2) Uani 1 1 d .
Cl27 Cl 0.33302(8) 0.55340(3) -0.04989(5) 0.0202(2) Uani 1 1 d .
Cl28 Cl 0.10511(8) 0.54099(3) 0.02434(6) 0.0239(2) Uani 1 1 d .
Cl29 Cl 0.69246(10) 0.27959(3) 0.55763(6) 0.0314(3) Uani 1 1 d .
Cl30 Cl 0.92833(9) 0.31180(3) 0.56277(5) 0.0260(2) Uani 1 1 d .
Cl31 Cl 0.49811(9) 0.34747(3) 0.48475(6) 0.0276(3) Uani 1 1 d .
Cl32 Cl 0.43903(9) 0.28018(3) 0.47308(6) 0.0281(3) Uani 1 1 d .
Cl33 Cl 1.08110(8) 0.25470(3) 0.46721(6) 0.0241(2) Uani 1 1 d .
Cl34 Cl 1.14170(8) 0.32215(3) 0.47582(6) 0.0285(3) Uani 1 1 d .
Cl35 Cl 0.97821(8) 0.41329(2) 0.40116(6) 0.0255(2) Uani 1 1 d .
Cl36 Cl 0.44830(8) 0.40089(3) 0.34606(6) 0.0238(2) Uani 1 1 d .
Cl37 Cl 0.34404(8) 0.34100(3) 0.36444(6) 0.0264(2) Uani 1 1 d .
Cl38 Cl 0.37727(8) 0.23410(3) 0.34569(6) 0.0241(2) Uani 1 1 d .
Cl39 Cl 0.55780(8) 0.19587(2) 0.37151(6) 0.0245(2) Uani 1 1 d .
Cl40 Cl 1.06596(8) 0.21161(2) 0.31561(6) 0.0227(2) Uani 1 1 d .
Cl41 Cl 1.18212(7) 0.26969(3) 0.34918(6) 0.0250(2) Uani 1 1 d .
Cl42 Cl 1.14713(8) 0.37764(3) 0.36333(6) 0.0252(2) Uani 1 1 d .
Cl43 Cl 1.05061(8) 0.40311(3) 0.23211(6) 0.0254(2) Uani 1 1 d .
Cl44 Cl 0.52589(8) 0.42151(2) 0.18619(5) 0.0205(2) Uani 1 1 d .
Cl45 Cl 0.35113(8) 0.38458(3) 0.20918(6) 0.0252(2) Uani 1 1 d .
Cl46 Cl 0.30337(7) 0.27697(3) 0.19082(6) 0.0239(2) Uani 1 1 d .
Cl47 Cl 0.41204(8) 0.21662(2) 0.20927(6) 0.0205(2) Uani 1 1 d .
Cl48 Cl 0.91916(8) 0.20171(2) 0.14832(6) 0.0214(2) Uani 1 1 d .
Cl49 Cl 1.10498(8) 0.23721(3) 0.18532(6) 0.0251(2) Uani 1 1 d .
Cl50 Cl 1.14989(8) 0.34462(3) 0.19752(7) 0.0269(2) Uani 1 1 d .
Cl51 Cl 0.99696(8) 0.35972(3) 0.08033(6) 0.0266(2) Uani 1 1 d .
Cl52 Cl 0.56349(9) 0.33067(3) -0.00844(5) 0.0243(2) Uani 1 1 d .
Cl53 Cl 0.35063(8) 0.33725(3) 0.08194(6) 0.0261(2) Uani 1 1 d .
Cl54 Cl 0.40312(8) 0.26997(3) 0.06957(6) 0.0227(2) Uani 1 1 d .
Cl55 Cl 0.79748(9) 0.30345(3) -0.01391(5) 0.0256(2) Uani 1 1 d .
Cl56 Cl 1.05086(9) 0.29207(3) 0.07228(6) 0.0284(3) Uani 1 1 d .
Cl57 Cl 0.7425(7) 0.2110(2) 0.4650(4) 0.0395(18) Uani 0.17 1 d P
Cl58 Cl 0.742(3) 0.2218(7) 0.0685(16) 0.076(10) Uani 0.07 1 d P
Cl59 Cl 0.4179(18) 0.2454(7) 0.5345(17) 0.065(8) Uani 0.07 1 d P
C1 C 0.5785(3) 0.57764(9) 0.42411(19) 0.0138(8) Uani 1 1 d .
C2 C 0.5974(3) 0.54544(10) 0.44801(19) 0.0136(8) Uani 1 1 d .
C3 C 0.5104(3) 0.52665(9) 0.42136(19) 0.0128(8) Uani 1 1 d .
C4 C 0.4185(3) 0.53772(9) 0.41379(19) 0.0123(7) Uani 1 1 d .
C5 C 0.4048(3) 0.56952(9) 0.43890(19) 0.0135(8) Uani 1 1 d .
C6 C 0.4875(3) 0.58855(9) 0.42324(19) 0.0141(8) Uani 1 1 d .
C7 C 0.4532(3) 0.61226(9) 0.3822(2) 0.0141(8) Uani 1 1 d .
C8 C 0.5064(3) 0.62427(9) 0.3375(2) 0.0142(8) Uani 1 1 d .
C9 C 0.6012(3) 0.61552(9) 0.3428(2) 0.0143(8) Uani 1 1 d .
C10 C 0.6392(3) 0.59256(9) 0.3875(2) 0.0141(8) Uani 1 1 d .
C11 C 0.7423(3) 0.58353(9) 0.3931(2) 0.0137(8) Uani 1 1 d .
C12 C 0.7574(3) 0.54689(10) 0.3999(2) 0.0152(8) Uani 1 1 d .
C13 C 0.6714(3) 0.53073(9) 0.41382(19) 0.0133(8) Uani 1 1 d .
C14 C 0.6371(3) 0.50619(9) 0.37956(19) 0.0133(8) Uani 1 1 d .
C15 C 0.5364(3) 0.50427(9) 0.3808(2) 0.0127(8) Uani 1 1 d .
C16 C 0.4728(3) 0.49407(9) 0.3274(2) 0.0118(7) Uani 1 1 d .
C17 C 0.3776(3) 0.50288(9) 0.3238(2) 0.0143(8) Uani 1 1 d .
C18 C 0.3486(3) 0.52422(9) 0.3681(2) 0.0129(8) Uani 1 1 d .
C19 C 0.2460(3) 0.53347(9) 0.3630(2) 0.0153(8) Uani 1 1 d .
C20 C 0.2336(3) 0.56986(10) 0.3733(2) 0.0164(8) Uani 1 1 d .
C21 C 0.3224(3) 0.58520(10) 0.3979(2) 0.0162(8) Uani 1 1 d .
C22 C 0.3513(3) 0.61058(9) 0.3697(2) 0.0146(8) Uani 1 1 d .
C23 C 0.2981(3) 0.62968(9) 0.3172(2) 0.0149(8) Uani 1 1 d .
C24 C 0.3573(3) 0.63162(9) 0.2644(2) 0.0153(8) Uani 1 1 d .
C25 C 0.4560(3) 0.63401(9) 0.2759(2) 0.0142(8) Uani 1 1 d .
C26 C 0.5018(3) 0.63496(9) 0.2213(2) 0.0134(8) Uani 1 1 d .
C27 C 0.6006(3) 0.63307(9) 0.2322(2) 0.0145(8) Uani 1 1 d .
C28 C 0.6483(3) 0.62360(9) 0.2900(2) 0.0128(8) Uani 1 1 d .
C29 C 0.7505(3) 0.61942(9) 0.2889(2) 0.0153(8) Uani 1 1 d .
C30 C 0.7889(3) 0.59156(10) 0.3303(2) 0.0148(8) Uani 1 1 d .
C31 C 0.7761(3) 0.56188(10) 0.2936(2) 0.0143(8) Uani 1 1 d .
C32 C 0.7698(3) 0.53740(10) 0.3315(2) 0.0137(8) Uani 1 1 d .
C33 C 0.7660(3) 0.50511(9) 0.30597(19) 0.0123(7) Uani 1 1 d .
C34 C 0.6786(3) 0.48895(9) 0.3282(2) 0.0133(8) Uani 1 1 d .
C35 C 0.6074(3) 0.48937(9) 0.2684(2) 0.0123(7) Uani 1 1 d .
C36 C 0.5096(3) 0.48707(9) 0.2687(2) 0.0133(8) Uani 1 1 d .
C37 C 0.4525(3) 0.48779(9) 0.2089(2) 0.0123(7) Uani 1 1 d .
C38 C 0.3548(3) 0.48916(9) 0.2093(2) 0.0140(8) Uani 1 1 d .
C39 C 0.3198(3) 0.49669(9) 0.2640(2) 0.0134(8) Uani 1 1 d .
C40 C 0.2169(3) 0.50099(9) 0.2521(2) 0.0148(8) Uani 1 1 d .
C41 C 0.1861(3) 0.52746(10) 0.2940(2) 0.0157(8) Uani 1 1 d .
C42 C 0.1906(3) 0.55819(10) 0.2622(2) 0.0154(8) Uani 1 1 d .
C43 C 0.2052(3) 0.58137(10) 0.3035(2) 0.0151(8) Uani 1 1 d .
C44 C 0.2050(3) 0.61446(10) 0.2829(2) 0.0163(8) Uani 1 1 d .
C45 C 0.2092(3) 0.61884(9) 0.2064(2) 0.0153(8) Uani 1 1 d .
C46 C 0.3098(3) 0.62377(9) 0.2054(2) 0.0160(8) Uani 1 1 d .
C47 C 0.3570(3) 0.61756(9) 0.1516(2) 0.0137(8) Uani 1 1 d .
C48 C 0.4513(3) 0.62691(9) 0.1584(2) 0.0142(8) Uani 1 1 d .
C49 C 0.5062(3) 0.61634(9) 0.1124(2) 0.0141(8) Uani 1 1 d .
C50 C 0.6075(3) 0.61499(9) 0.1246(2) 0.0142(8) Uani 1 1 d .
C51 C 0.6599(3) 0.63289(9) 0.1791(2) 0.0139(8) Uani 1 1 d .
C52 C 0.7538(3) 0.61737(9) 0.2117(2) 0.0133(8) Uani 1 1 d .
C53 C 0.7540(3) 0.58504(9) 0.1868(2) 0.0136(8) Uani 1 1 d .
C54 C 0.7698(3) 0.56053(10) 0.2249(2) 0.0143(8) Uani 1 1 d .
C55 C 0.7755(3) 0.53093(10) 0.1896(2) 0.0150(8) Uani 1 1 d .
C56 C 0.7460(3) 0.50306(9) 0.2279(2) 0.0137(8) Uani 1 1 d .
C57 C 0.6435(3) 0.49851(9) 0.2154(2) 0.0127(8) Uani 1 1 d .
C58 C 0.5842(3) 0.50621(9) 0.1561(2) 0.0129(8) Uani 1 1 d .
C59 C 0.4898(3) 0.49697(9) 0.1511(2) 0.0133(8) Uani 1 1 d .
C60 C 0.4254(3) 0.50826(9) 0.0994(2) 0.0136(8) Uani 1 1 d .
C61 C 0.3250(3) 0.50969(9) 0.1012(2) 0.0142(8) Uani 1 1 d .
C62 C 0.2835(3) 0.49035(9) 0.1492(2) 0.0147(8) Uani 1 1 d .
C63 C 0.1958(3) 0.50520(10) 0.1744(2) 0.0160(8) Uani 1 1 d .
C64 C 0.1907(3) 0.53837(10) 0.1526(2) 0.0164(8) Uani 1 1 d .
C65 C 0.1832(3) 0.56142(10) 0.1936(2) 0.0164(8) Uani 1 1 d .
C66 C 0.1698(3) 0.59215(10) 0.1609(2) 0.0164(8) Uani 1 1 d .
C67 C 0.2168(3) 0.58643(10) 0.0977(2) 0.0159(8) Uani 1 1 d .
C68 C 0.3195(3) 0.59576(9) 0.1039(2) 0.0145(8) Uani 1 1 d .
C69 C 0.3816(3) 0.58234(10) 0.06625(19) 0.0147(8) Uani 1 1 d .
C70 C 0.4725(3) 0.59391(9) 0.06869(19) 0.0141(8) Uani 1 1 d .
C71 C 0.5553(3) 0.57588(10) 0.04985(19) 0.0143(8) Uani 1 1 d .
C72 C 0.6364(3) 0.59083(9) 0.0928(2) 0.0150(8) Uani 1 1 d .
C73 C 0.7264(3) 0.57529(10) 0.1161(2) 0.0171(8) Uani 1 1 d .
C74 C 0.7152(3) 0.53876(9) 0.1212(2) 0.0140(8) Uani 1 1 d .
C75 C 0.6126(3) 0.52880(10) 0.11386(19) 0.0143(8) Uani 1 1 d .
C76 C 0.5426(3) 0.54338(10) 0.07026(19) 0.0145(8) Uani 1 1 d .
C77 C 0.4512(3) 0.53210(9) 0.0613(2) 0.0147(8) Uani 1 1 d .
C78 C 0.3630(3) 0.55091(10) 0.0374(2) 0.0167(8) Uani 1 1 d .
C79 C 0.2898(3) 0.53496(10) 0.0694(2) 0.0158(8) Uani 1 1 d .
C80 C 0.2034(3) 0.54997(10) 0.0856(2) 0.0180(8) Uani 1 1 d .
C81 C 0.7061(3) 0.32207(10) 0.4562(2) 0.0192(9) Uani 1 1 d .
C82 C 0.6941(3) 0.28899(10) 0.4728(2) 0.0191(9) Uani 1 1 d .
C83 C 0.7725(3) 0.27134(10) 0.4480(2) 0.0175(8) Uani 1 1 d .
C84 C 0.8628(3) 0.28248(10) 0.4470(2) 0.0178(8) Uani 1 1 d .
C85 C 0.8861(3) 0.31356(10) 0.4772(2) 0.0181(9) Uani 1 1 d .
C86 C 0.7976(3) 0.33311(10) 0.4600(2) 0.0174(8) Uani 1 1 d .
C87 C 0.8186(3) 0.35737(10) 0.4218(2) 0.0171(8) Uani 1 1 d .
C88 C 0.7508(3) 0.37006(9) 0.3743(2) 0.0166(8) Uani 1 1 d .
C89 C 0.6562(3) 0.36115(10) 0.3745(2) 0.0171(8) Uani 1 1 d .
C90 C 0.6346(3) 0.33777(9) 0.41740(19) 0.0134(8) Uani 1 1 d .
C91 C 0.5301(3) 0.32853(10) 0.4146(2) 0.0197(9) Uani 1 1 d .
C92 C 0.5171(3) 0.29182(11) 0.4172(2) 0.0212(9) Uani 1 1 d .
C93 C 0.6074(3) 0.27520(10) 0.43322(19) 0.0142(8) Uani 1 1 d .
C94 C 0.6311(3) 0.25160(10) 0.3985(2) 0.0179(8) Uani 1 1 d .
C95 C 0.7331(3) 0.24927(10) 0.4052(2) 0.0187(9) Uani 1 1 d .
C96 C 0.7789(3) 0.24033(9) 0.3537(2) 0.0151(8) Uani 1 1 d .
C97 C 0.8731(3) 0.24909(10) 0.3553(2) 0.0172(8) Uani 1 1 d .
C98 C 0.9176(3) 0.26959(10) 0.4035(2) 0.0159(8) Uani 1 1 d .
C99 C 1.0198(3) 0.27854(10) 0.4045(2) 0.0180(8) Uani 1 1 d .
C100 C 1.0367(3) 0.31499(10) 0.4194(2) 0.0197(9) Uani 1 1 d .
C101 C 0.9549(3) 0.32974(10) 0.4412(2) 0.0189(9) Uani 1 1 d .
C102 C 0.9176(3) 0.35586(10) 0.4140(2) 0.0179(9) Uani 1 1 d .
C103 C 0.9532(3) 0.37596(10) 0.3647(2) 0.0191(9) Uani 1 1 d .
C104 C 0.8770(3) 0.37836(9) 0.3082(2) 0.0172(8) Uani 1 1 d .
C105 C 0.7809(3) 0.38023(9) 0.3150(2) 0.0159(8) Uani 1 1 d .
C106 C 0.7172(3) 0.38195(9) 0.2576(2) 0.0161(8) Uani 1 1 d .
C107 C 0.6220(3) 0.37989(9) 0.2638(2) 0.0164(8) Uani 1 1 d .
C108 C 0.5924(3) 0.36991(9) 0.3193(2) 0.0172(8) Uani 1 1 d .
C109 C 0.4890(3) 0.36632(10) 0.3121(2) 0.0179(8) Uani 1 1 d .
C110 C 0.4632(3) 0.33785(10) 0.3504(2) 0.0192(9) Uani 1 1 d .
C111 C 0.4633(3) 0.30862(10) 0.3111(2) 0.0180(8) Uani 1 1 d .
C112 C 0.4815(3) 0.28370(10) 0.3474(2) 0.0175(8) Uani 1 1 d .
C113 C 0.4762(3) 0.25176(10) 0.3195(2) 0.0168(8) Uani 1 1 d .
C114 C 0.5717(3) 0.23482(9) 0.3450(2) 0.0161(8) Uani 1 1 d .
C115 C 0.6231(3) 0.23585(9) 0.2878(2) 0.0154(8) Uani 1 1 d .
C116 C 0.7212(3) 0.23379(9) 0.2925(2) 0.0146(8) Uani 1 1 d .
C117 C 0.7596(3) 0.23544(9) 0.2346(2) 0.0149(8) Uani 1 1 d .
C118 C 0.8579(3) 0.23701(9) 0.2404(2) 0.0147(8) Uani 1 1 d .
C119 C 0.9118(3) 0.24361(9) 0.2983(2) 0.0163(8) Uani 1 1 d .
C120 C 1.0120(3) 0.24825(10) 0.2917(2) 0.0169(8) Uani 1 1 d .
C121 C 1.0577(3) 0.27395(10) 0.3373(2) 0.0186(9) Uani 1 1 d .
C122 C 1.0420(3) 0.30526(10) 0.3081(2) 0.0189(9) Uani 1 1 d .
C123 C 1.0418(3) 0.32778(10) 0.3519(2) 0.0195(9) Uani 1 1 d .
C124 C 1.0362(3) 0.36125(10) 0.3334(2) 0.0179(8) Uani 1 1 d .
C125 C 1.0063(3) 0.36693(10) 0.2562(2) 0.0179(9) Uani 1 1 d .
C126 C 0.9044(3) 0.37166(9) 0.2506(2) 0.0166(8) Uani 1 1 d .
C127 C 0.8397(3) 0.36660(10) 0.1933(2) 0.0175(8) Uani 1 1 d .
C128 C 0.7464(3) 0.37584(10) 0.1955(2) 0.0167(8) Uani 1 1 d .
C129 C 0.6764(3) 0.36663(9) 0.1449(2) 0.0163(8) Uani 1 1 d .
C130 C 0.5784(3) 0.36514(10) 0.1523(2) 0.0172(8) Uani 1 1 d .
C131 C 0.5443(3) 0.38162(9) 0.2077(2) 0.0172(8) Uani 1 1 d .
C132 C 0.4600(3) 0.36585(10) 0.2337(2) 0.0185(9) Uani 1 1 d .
C133 C 0.4506(3) 0.33382(10) 0.2062(2) 0.0176(8) Uani 1 1 d .
C134 C 0.4472(3) 0.30886(10) 0.2424(2) 0.0178(8) Uani 1 1 d .
C135 C 0.4285(3) 0.27985(10) 0.2042(2) 0.0184(9) Uani 1 1 d .
C136 C 0.4705(3) 0.25101(10) 0.2416(2) 0.0172(8) Uani 1 1 d .
C137 C 0.5690(3) 0.24643(9) 0.2330(2) 0.0143(8) Uani 1 1 d .
C138 C 0.6096(3) 0.25536(9) 0.1777(2) 0.0147(8) Uani 1 1 d .
C139 C 0.7030(3) 0.24594(9) 0.1762(2) 0.0132(8) Uani 1 1 d .
C140 C 0.7508(3) 0.25838(10) 0.1283(2) 0.0153(8) Uani 1 1 d .
C141 C 0.8530(3) 0.25947(10) 0.1353(2) 0.0185(9) Uani 1 1 d .
C142 C 0.9104(3) 0.23923(9) 0.1840(2) 0.0159(8) Uani 1 1 d .
C143 C 1.0066(3) 0.25367(10) 0.2145(2) 0.0173(8) Uani 1 1 d .
C144 C 1.0055(3) 0.28727(10) 0.1965(2) 0.0176(8) Uani 1 1 d .
C145 C 1.0270(3) 0.30964(10) 0.2396(2) 0.0184(9) Uani 1 1 d .
C146 C 1.0304(3) 0.34084(10) 0.2103(2) 0.0183(9) Uani 1 1 d .
C147 C 0.9623(3) 0.33633(10) 0.1434(2) 0.0196(9) Uani 1 1 d .
C148 C 0.8611(3) 0.34601(10) 0.1446(2) 0.0176(8) Uani 1 1 d .
C149 C 0.7867(3) 0.33349(10) 0.1018(2) 0.0174(8) Uani 1 1 d .
C150 C 0.6961(3) 0.34493(10) 0.1005(2) 0.0167(8) Uani 1 1 d .
C151 C 0.6059(3) 0.32713(10) 0.0774(2) 0.0163(8) Uani 1 1 d .
C152 C 0.5375(3) 0.34129(10) 0.1180(2) 0.0171(8) Uani 1 1 d .
C153 C 0.4538(3) 0.32556(10) 0.1356(2) 0.0196(9) Uani 1 1 d .
C154 C 0.4668(3) 0.28883(10) 0.1386(2) 0.0175(8) Uani 1 1 d .
C155 C 0.5683(3) 0.27920(9) 0.1366(2) 0.0152(8) Uani 1 1 d .
C156 C 0.6243(3) 0.29445(9) 0.0973(2) 0.0152(8) Uani 1 1 d .
C157 C 0.7135(3) 0.28325(9) 0.0914(2) 0.0158(8) Uani 1 1 d .
C158 C 0.7944(3) 0.30218(10) 0.0726(2) 0.0181(9) Uani 1 1 d .
C159 C 0.8783(3) 0.28552(10) 0.1075(2) 0.0195(9) Uani 1 1 d .
C160 C 0.9718(3) 0.29994(10) 0.1297(2) 0.0201(9) Uani 1 1 d .
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'
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_3
C92 Cl32 Cl59 141.2(9) .
Cl32 Cl59 C159 169.2(18) 4_566
C6 C1 C10 120.1(4) .
C6 C1 C2 116.5(4) .
C10 C1 C2 120.9(4) .
C1 C2 C13 110.2(3) .
C1 C2 C3 106.2(3) .
C13 C2 C3 101.9(3) .
C1 C2 Cl1 111.2(3) .
C13 C2 Cl1 112.5(3) .
C3 C2 Cl1 114.3(3) .
C15 C3 C4 121.0(4) .
C15 C3 C2 108.2(4) .
C4 C3 C2 124.9(4) .
C3 C4 C18 120.5(4) .
C3 C4 C5 116.7(4) .
C18 C4 C5 120.0(4) .
C4 C5 C21 110.6(3) .
C4 C5 C6 106.0(3) .
C21 C5 C6 102.2(3) .
C4 C5 Cl2 111.9(3) .
C21 C5 Cl2 110.8(3) .
C6 C5 Cl2 114.8(3) .
C7 C6 C1 120.8(4) .
C7 C6 C5 108.3(4) .
C1 C6 C5 125.5(4) .
C6 C7 C8 120.4(4) .
C6 C7 C22 109.4(4) .
C8 C7 C22 123.0(4) .
C7 C8 C9 118.4(4) .
C7 C8 C25 116.5(4) .
C9 C8 C25 120.4(4) .
C8 C9 C10 121.3(4) .
C8 C9 C28 116.5(4) .
C10 C9 C28 119.7(4) .
C1 C10 C9 117.8(4) .
C1 C10 C11 121.5(4) .
C9 C10 C11 120.7(4) .
C10 C11 C30 114.1(3) .
C10 C11 C12 112.2(3) .
C30 C11 C12 102.7(3) .
C10 C11 Cl3 103.2(3) .
C30 C11 Cl3 111.9(3) .
C12 C11 Cl3 113.1(3) .
C13 C12 C32 105.9(3) .
C13 C12 C11 112.0(3) .
C32 C12 C11 102.7(3) .
C13 C12 Cl4 110.8(3) .
C32 C12 Cl4 112.9(3) .
C11 C12 Cl4 112.2(3) .
C14 C13 C12 121.7(4) .
C14 C13 C2 110.8(4) .
C12 C13 C2 124.2(4) .
C13 C14 C15 109.1(4) .
C13 C14 C34 128.4(4) .
C15 C14 C34 119.3(4) .
C3 C15 C16 120.1(4) .
C3 C15 C14 109.5(4) .
C16 C15 C14 122.7(4) .
C15 C16 C17 118.1(4) .
C15 C16 C36 117.2(4) .
C17 C16 C36 119.6(4) .
C18 C17 C39 120.1(4) .
C18 C17 C16 121.5(4) .
C39 C17 C16 115.8(4) .
C4 C18 C17 117.3(4) .
C4 C18 C19 122.1(4) .
C17 C18 C19 120.5(4) .
C18 C19 C41 114.6(3) .
C18 C19 C20 112.1(3) .
C41 C19 C20 103.1(3) .
C18 C19 Cl5 103.5(3) .
C41 C19 Cl5 112.2(3) .
C20 C19 Cl5 111.7(3) .
C21 C20 C43 106.1(3) .
C21 C20 C19 112.5(3) .
C43 C20 C19 102.4(3) .
C21 C20 Cl6 109.7(3) .
C43 C20 Cl6 112.8(3) .
C19 C20 Cl6 113.1(3) .
C22 C21 C20 122.2(4) .
C22 C21 C5 110.1(4) .
C20 C21 C5 124.3(4) .
C21 C22 C7 109.6(4) .
C21 C22 C23 128.0(4) .
C7 C22 C23 120.0(4) .
C22 C23 C24 106.2(3) .
C22 C23 C44 114.3(3) .
C24 C23 C44 103.8(3) .
C22 C23 Cl7 107.3(3) .
C24 C23 Cl7 110.3(3) .
C44 C23 Cl7 114.6(3) .
C46 C24 C25 122.2(4) .
C46 C24 C23 112.4(4) .
C25 C24 C23 123.8(4) .
C26 C25 C24 117.1(4) .
C26 C25 C8 119.5(4) .
C24 C25 C8 119.5(4) .
C25 C26 C27 117.3(4) .
C25 C26 C48 119.4(4) .
C27 C26 C48 119.6(4) .
C28 C27 C26 121.9(4) .
C28 C27 C51 112.2(4) .
C26 C27 C51 124.0(4) .
C27 C28 C9 121.2(4) .
C27 C28 C29 113.5(4) .
C9 C28 C29 124.9(4) .
C28 C29 C30 111.3(3) .
C28 C29 C52 101.4(3) .
C30 C29 C52 116.7(3) .
C28 C29 Cl8 104.4(3) .
C30 C29 Cl8 110.9(3) .
C52 C29 Cl8 111.0(3) .
C31 C30 C29 112.7(3) .
C31 C30 C11 101.1(3) .
C29 C30 C11 117.9(3) .
C31 C30 Cl9 103.6(3) .
C29 C30 Cl9 109.3(3) .
C11 C30 Cl9 111.1(3) .
C32 C31 C54 124.1(4) .
C32 C31 C30 113.6(4) .
C54 C31 C30 122.2(4) .
C31 C32 C33 122.6(4) .
C31 C32 C12 111.4(4) .
C33 C32 C12 125.7(4) .
C32 C33 C34 107.6(3) .
C32 C33 C56 113.7(3) .
C34 C33 C56 103.9(3) .
C32 C33 Cl10 106.2(3) .
C34 C33 Cl10 113.9(3) .
C56 C33 Cl10 111.7(3) .
C35 C34 C14 106.7(3) .
C35 C34 C33 103.6(3) .
C14 C34 C33 114.2(3) .
C35 C34 Cl11 108.7(3) .
C14 C34 Cl11 109.9(3) .
C33 C34 Cl11 113.2(3) .
C57 C35 C36 122.2(4) .
C57 C35 C34 112.4(4) .
C36 C35 C34 124.1(4) .
C37 C36 C35 117.2(4) .
C37 C36 C16 120.6(4) .
C35 C36 C16 119.0(4) .
C36 C37 C38 117.4(4) .
C36 C37 C59 120.2(4) .
C38 C37 C59 119.3(4) .
C39 C38 C37 120.9(4) .
C39 C38 C62 113.2(4) .
C37 C38 C62 124.2(4) .
C38 C39 C17 122.5(4) .
C38 C39 C40 112.5(4) .
C17 C39 C40 124.7(4) .
C39 C40 C41 111.4(3) .
C39 C40 C63 102.5(3) .
C41 C40 C63 117.0(3) .
C39 C40 Cl12 103.8(3) .
C41 C40 Cl12 110.1(3) .
C63 C40 Cl12 111.0(3) .
C42 C41 C40 112.3(4) .
C42 C41 C19 101.5(3) .
C40 C41 C19 117.9(3) .
C42 C41 Cl13 104.0(3) .
C40 C41 Cl13 109.8(3) .
C19 C41 Cl13 110.3(3) .
C43 C42 C65 123.9(4) .
C43 C42 C41 114.0(4) .
C65 C42 C41 122.0(4) .
C42 C43 C44 123.5(4) .
C42 C43 C20 111.2(4) .
C44 C43 C20 124.9(4) .
C43 C44 C23 108.0(3) .
C43 C44 C45 113.4(3) .
C23 C44 C45 103.9(3) .
C43 C44 Cl14 106.1(3) .
C23 C44 Cl14 113.9(3) .
C45 C44 Cl14 111.7(3) .
C46 C45 C66 112.0(3) .
C46 C45 C44 102.4(3) .
C66 C45 C44 116.7(3) .
C46 C45 Cl15 104.1(3) .
C66 C45 Cl15 110.2(3) .
C44 C45 Cl15 110.6(3) .
C24 C46 C47 121.4(4) .
C24 C46 C45 113.1(4) .
C47 C46 C45 125.1(4) .
C48 C47 C68 121.8(4) .
C48 C47 C46 116.0(4) .
C68 C47 C46 119.8(4) .
C49 C48 C47 118.3(4) .
C49 C48 C26 115.7(4) .
C47 C48 C26 120.9(4) .
C70 C49 C48 120.0(4) .
C70 C49 C50 109.7(4) .
C48 C49 C50 123.5(4) .
C72 C50 C49 109.1(4) .
C72 C50 C51 128.6(4) .
C49 C50 C51 120.0(4) .
C50 C51 C27 106.3(3) .
C50 C51 C52 114.4(3) .
C27 C51 C52 103.8(3) .
C50 C51 Cl16 107.3(3) .
C27 C51 Cl16 109.9(3) .
C52 C51 Cl16 114.8(3) .
C53 C52 C51 107.4(3) .
C53 C52 C29 113.4(3) .
C51 C52 C29 104.5(3) .
C53 C52 Cl17 106.3(3) .
C51 C52 Cl17 114.2(3) .
C29 C52 Cl17 111.2(3) .
C54 C53 C52 123.8(4) .
C54 C53 C73 110.4(4) .
C52 C53 C73 125.5(4) .
C53 C54 C31 123.1(4) .
C53 C54 C55 114.7(4) .
C31 C54 C55 122.1(4) .
C54 C55 C56 112.6(3) .
C54 C55 C74 101.0(3) .
C56 C55 C74 118.1(3) .
C54 C55 Cl18 104.2(3) .
C56 C55 Cl18 110.0(3) .
C74 C55 Cl18 109.8(3) .
C57 C56 C55 111.2(3) .
C57 C56 C33 102.0(3) .
C55 C56 C33 117.0(3) .
C57 C56 Cl19 104.3(3) .
C55 C56 Cl19 110.4(3) .
C33 C56 Cl19 110.8(3) .
C35 C57 C58 121.0(4) .
C35 C57 C56 113.4(4) .
C58 C57 C56 125.1(4) .
C59 C58 C75 121.2(4) .
C59 C58 C57 116.5(4) .
C75 C58 C57 120.1(4) .
C60 C59 C58 118.8(4) .
C60 C59 C37 116.4(4) .
C58 C59 C37 119.7(4) .
C77 C60 C59 119.5(4) .
C77 C60 C61 109.7(4) .
C59 C60 C61 123.1(4) .
C79 C61 C60 109.2(4) .
C79 C61 C62 128.8(4) .
C60 C61 C62 119.5(4) .
C38 C62 C61 106.2(3) .
C38 C62 C63 103.0(3) .
C61 C62 C63 114.4(3) .
C38 C62 Cl20 109.4(3) .
C61 C62 Cl20 109.0(3) .
C63 C62 Cl20 114.2(3) .
C64 C63 C62 107.2(3) .
C64 C63 C40 113.8(3) .
C62 C63 C40 104.2(3) .
C64 C63 Cl21 106.1(3) .
C62 C63 Cl21 113.7(3) .
C40 C63 Cl21 112.0(3) .
C65 C64 C63 122.1(4) .
C65 C64 C80 111.8(4) .
C63 C64 C80 125.9(4) .
C64 C65 C42 124.6(4) .
C64 C65 C66 113.4(4) .
C42 C65 C66 121.9(4) .
C65 C66 C45 112.3(4) .
C65 C66 C67 101.2(3) .
C45 C66 C67 117.2(4) .
C65 C66 Cl22 103.6(3) .
C45 C66 Cl22 110.0(3) .
C67 C66 Cl22 111.5(3) .
C68 C67 C66 114.9(3) .
C68 C67 C80 111.6(3) .
C66 C67 C80 103.0(3) .
C68 C67 Cl23 103.2(3) .
C66 C67 Cl23 111.8(3) .
C80 C67 Cl23 112.8(3) .
C69 C68 C47 117.1(4) .
C69 C68 C67 122.6(4) .
C47 C68 C67 120.2(4) .
C70 C69 C68 120.5(4) .
C70 C69 C78 116.9(4) .
C68 C69 C78 120.6(4) .
C49 C70 C69 121.2(4) .
C49 C70 C71 108.5(4) .
C69 C70 C71 125.0(4) .
C76 C71 C72 110.9(3) .
C76 C71 C70 106.1(3) .
C72 C71 C70 101.4(3) .
C76 C71 Cl24 113.1(3) .
C72 C71 Cl24 111.2(3) .
C70 C71 Cl24 113.5(3) .
C50 C72 C73 121.3(4) .
C50 C72 C71 110.8(4) .
C73 C72 C71 124.4(4) .
C72 C73 C53 106.2(3) .
C72 C73 C74 112.3(3) .
C53 C73 C74 103.1(3) .
C72 C73 Cl25 109.4(3) .
C53 C73 Cl25 112.6(3) .
C74 C73 Cl25 113.0(3) .
C75 C74 C55 115.0(3) .
C75 C74 C73 112.3(3) .
C55 C74 C73 102.9(3) .
C75 C74 Cl26 103.1(3) .
C55 C74 Cl26 112.4(3) .
C73 C74 Cl26 111.3(3) .
C76 C75 C58 117.5(4) .
C76 C75 C74 122.2(4) .
C58 C75 C74 120.0(4) .
C77 C76 C75 120.4(4) .
C77 C76 C71 116.6(4) .
C75 C76 C71 120.1(4) .
C60 C77 C76 121.1(4) .
C60 C77 C78 107.4(4) .
C76 C77 C78 125.6(4) .
C69 C78 C79 109.8(4) .
C69 C78 C77 105.4(3) .
C79 C78 C77 102.7(3) .
C69 C78 Cl27 110.4(3) .
C79 C78 Cl27 113.1(3) .
C77 C78 Cl27 114.8(3) .
C61 C79 C80 121.0(4) .
C61 C79 C78 110.7(4) .
C80 C79 C78 124.7(4) .
C79 C80 C64 106.4(4) .
C79 C80 C67 112.2(4) .
C64 C80 C67 102.3(3) .
C79 C80 Cl28 110.2(3) .
C64 C80 Cl28 112.6(3) .
C67 C80 Cl28 112.7(3) .
C90 C81 C86 118.7(4) .
C90 C81 C82 120.2(4) .
C86 C81 C82 117.3(4) .
C81 C82 C93 111.7(4) .
C81 C82 C83 106.7(4) .
C93 C82 C83 102.4(3) .
C81 C82 Cl29 117.4(3) .
C93 C82 Cl29 108.0(3) .
C83 C82 Cl29 109.6(3) .
C95 C83 C84 122.1(4) .
C95 C83 C82 108.2(4) .
C84 C83 C82 125.3(4) .
C83 C84 C98 119.4(4) .
C83 C84 C85 117.2(4) .
C98 C84 C85 120.8(4) .
C84 C85 C101 109.6(4) .
C84 C85 C86 105.8(4) .
C101 C85 C86 102.5(4) .
C84 C85 Cl30 113.4(3) .
C101 C85 Cl30 111.0(3) .
C86 C85 Cl30 113.8(3) .
C87 C86 C81 121.1(4) .
C87 C86 C85 108.0(4) .
C81 C86 C85 125.0(4) .
C86 C87 C88 121.1(4) .
C86 C87 C102 109.4(4) .
C88 C87 C102 122.2(4) .
C87 C88 C89 117.7(4) .
C87 C88 C105 117.1(4) .
C89 C88 C105 120.1(4) .
C108 C89 C90 121.6(4) .
C108 C89 C88 115.9(4) .
C90 C89 C88 120.0(4) .
C81 C90 C89 120.0(4) .
C81 C90 C91 122.0(4) .
C89 C90 C91 117.8(4) .
C90 C91 C110 115.8(4) .
C90 C91 C92 111.9(3) .
C110 C91 C92 102.9(4) .
C90 C91 Cl31 102.6(3) .
C110 C91 Cl31 111.6(3) .
C92 C91 Cl31 112.4(3) .
C93 C92 C112 105.3(4) .
C93 C92 C91 112.7(4) .
C112 C92 C91 103.0(4) .
C93 C92 Cl32 109.5(3) .
C112 C92 Cl32 113.3(3) .
C91 C92 Cl32 112.8(3) .
C94 C93 C92 122.9(4) .
C94 C93 C82 109.8(4) .
C92 C93 C82 123.9(4) .
C93 C94 C95 109.9(4) .
C93 C94 C114 128.0(4) .
C95 C94 C114 119.8(4) .
C83 C95 C96 119.5(4) .
C83 C95 C94 109.1(4) .
C96 C95 C94 122.3(4) .
C83 C95 Cl57 100.9(4) .
C96 C95 Cl57 103.9(4) .
C94 C95 Cl57 95.0(4) .
C95 C96 C97 118.4(4) .
C95 C96 C116 116.9(4) .
C97 C96 C116 120.3(4) .
C119 C97 C96 116.2(4) .
C119 C97 C98 120.3(4) .
C96 C97 C98 121.4(4) .
C84 C98 C97 117.6(4) .
C84 C98 C99 121.9(4) .
C97 C98 C99 120.4(4) .
C98 C99 C121 114.7(4) .
C98 C99 C100 111.6(3) .
C121 C99 C100 103.1(3) .
C98 C99 Cl33 103.7(3) .
C121 C99 Cl33 111.6(3) .
C100 C99 Cl33 112.4(3) .
C101 C100 C123 106.1(4) .
C101 C100 C99 112.1(4) .
C123 C100 C99 102.0(4) .
C101 C100 Cl34 111.2(3) .
C123 C100 Cl34 112.6(3) .
C99 C100 Cl34 112.3(3) .
C102 C101 C100 121.7(4) .
C102 C101 C85 110.5(4) .
C100 C101 C85 124.8(4) .
C101 C102 C87 109.1(4) .
C101 C102 C103 128.6(4) .
C87 C102 C103 119.5(4) .
C104 C103 C102 106.9(4) .
C104 C103 C124 103.0(4) .
C102 C103 C124 113.9(4) .
C104 C103 Cl35 110.3(3) .
C102 C103 Cl35 107.8(3) .
C124 C103 Cl35 114.7(3) .
C126 C104 C105 121.5(4) .
C126 C104 C103 113.7(4) .
C105 C104 C103 123.2(4) .
C106 C105 C104 116.7(4) .
C106 C105 C88 120.2(4) .
C104 C105 C88 119.7(4) .
C105 C106 C107 116.7(4) .
C105 C106 C128 120.7(4) .
C107 C106 C128 119.5(4) .
C108 C107 C106 122.4(4) .
C108 C107 C131 112.4(4) .
C106 C107 C131 123.9(4) .
C107 C108 C89 121.5(4) .
C107 C108 C109 112.8(4) .
C89 C108 C109 125.4(4) .
C108 C109 C110 110.4(4) .
C108 C109 C132 102.0(4) .
C110 C109 C132 117.4(4) .
C108 C109 Cl36 104.9(3) .
C110 C109 Cl36 110.4(3) .
C132 C109 Cl36 110.8(3) .
C111 C110 C109 112.1(4) .
C111 C110 C91 101.0(4) .
C109 C110 C91 118.3(4) .
C111 C110 Cl37 103.3(3) .
C109 C110 Cl37 109.6(3) .
C91 C110 Cl37 111.4(3) .
C112 C111 C134 124.8(4) .
C112 C111 C110 113.4(4) .
C134 C111 C110 121.8(4) .
C111 C112 C113 122.8(4) .
C111 C112 C92 111.6(4) .
C113 C112 C92 125.4(4) .
C112 C113 C114 107.9(3) .
C112 C113 C136 113.6(4) .
C114 C113 C136 103.8(3) .
C112 C113 Cl38 106.0(3) .
C114 C113 Cl38 113.5(3) .
C136 C113 Cl38 112.1(3) .
C94 C114 C115 106.2(4) .
C94 C114 C113 113.5(3) .
C115 C114 C113 103.4(3) .
C94 C114 Cl39 108.1(3) .
C115 C114 Cl39 111.3(3) .
C113 C114 Cl39 114.0(3) .
C137 C115 C116 121.7(4) .
C137 C115 C114 112.6(4) .
C116 C115 C114 124.0(4) .
C117 C116 C115 117.6(4) .
C117 C116 C96 119.7(4) .
C115 C116 C96 119.5(4) .
C116 C117 C118 117.0(4) .
C116 C117 C139 119.6(4) .
C118 C117 C139 119.8(4) .
C119 C118 C117 121.5(4) .
C119 C118 C142 112.8(4) .
C117 C118 C142 124.2(4) .
C118 C119 C97 122.1(4) .
C118 C119 C120 112.5(4) .
C97 C119 C120 124.9(4) .
C119 C120 C121 111.9(4) .
C119 C120 C143 102.0(4) .
C121 C120 C143 117.2(3) .
C119 C120 Cl40 104.0(3) .
C121 C120 Cl40 109.8(3) .
C143 C120 Cl40 110.9(3) .
C122 C121 C120 112.5(4) .
C122 C121 C99 101.1(3) .
C120 C121 C99 117.2(4) .
C122 C121 Cl41 103.8(3) .
C120 C121 Cl41 109.8(3) .
C99 C121 Cl41 111.4(3) .
C123 C122 C145 124.7(4) .
C123 C122 C121 113.9(4) .
C145 C122 C121 121.4(4) .
C122 C123 C124 122.7(4) .
C122 C123 C100 111.4(4) .
C124 C123 C100 125.5(4) .
C123 C124 C103 107.6(4) .
C123 C124 C125 113.4(4) .
C103 C124 C125 103.8(3) .
C123 C124 Cl42 106.6(3) .
C103 C124 Cl42 113.3(3) .
C125 C124 Cl42 112.2(3) .
C126 C125 C146 111.5(4) .
C126 C125 C124 102.5(3) .
C146 C125 C124 116.5(4) .
C126 C125 Cl43 104.5(3) .
C146 C125 Cl43 110.1(3) .
C124 C125 Cl43 110.9(3) .
C104 C126 C127 122.3(4) .
C104 C126 C125 112.6(4) .
C127 C126 C125 124.8(4) .
C128 C127 C126 116.2(4) .
C128 C127 C148 120.8(4) .
C126 C127 C148 120.6(4) .
C129 C128 C127 118.7(4) .
C129 C128 C106 116.5(4) .
C127 C128 C106 119.3(4) .
C150 C129 C128 119.8(4) .
C150 C129 C130 110.1(4) .
C128 C129 C130 122.8(4) .
C152 C130 C129 109.8(4) .
C152 C130 C131 127.2(4) .
C129 C130 C131 119.9(4) .
C107 C131 C130 106.2(3) .
C107 C131 C132 104.0(4) .
C130 C131 C132 114.8(4) .
C107 C131 Cl44 107.9(3) .
C130 C131 Cl44 108.9(3) .
C132 C131 Cl44 114.4(3) .
C133 C132 C131 107.7(4) .
C133 C132 C109 112.9(4) .
C131 C132 C109 104.1(3) .
C133 C132 Cl45 106.8(3) .
C131 C132 Cl45 113.8(3) .
C109 C132 Cl45 111.6(3) .
C134 C133 C132 123.4(4) .
C134 C133 C153 111.4(4) .
C132 C133 C153 125.0(4) .
C133 C134 C111 124.4(4) .
C133 C134 C135 114.1(4) .
C111 C134 C135 121.4(4) .
C134 C135 C136 113.0(4) .
C134 C135 C154 100.9(3) .
C136 C135 C154 117.8(4) .
C134 C135 Cl46 103.8(3) .
C136 C135 Cl46 109.4(3) .
C154 C135 Cl46 110.8(3) .
C137 C136 C135 111.2(4) .
C137 C136 C113 102.6(3) .
C135 C136 C113 116.4(4) .
C137 C136 Cl47 104.6(3) .
C135 C136 Cl47 111.0(3) .
C113 C136 Cl47 110.1(3) .
C115 C137 C138 120.9(4) .
C115 C137 C136 112.9(4) .
C138 C137 C136 125.7(4) .
C155 C138 C139 121.0(4) .
C155 C138 C137 119.9(4) .
C139 C138 C137 116.7(4) .
C140 C139 C138 118.6(4) .
C140 C139 C117 116.3(4) .
C138 C139 C117 120.0(4) .
C157 C140 C139 119.9(4) .
C157 C140 C141 109.5(4) .
C139 C140 C141 122.7(4) .
C157 C140 Cl58 107.0(12) .
C139 C140 Cl58 98.1(10) .
C141 C140 Cl58 93.2(12) .
C159 C141 C140 108.7(4) .
C159 C141 C142 128.8(4) .
C140 C141 C142 119.9(4) .
C118 C142 C141 105.9(3) .
C118 C142 C143 103.5(3) .
C141 C142 C143 114.0(3) .
C118 C142 Cl48 109.9(3) .
C141 C142 Cl48 108.6(3) .
C143 C142 Cl48 114.4(3) .
C144 C143 C142 108.1(4) .
C144 C143 C120 112.7(4) .
C142 C143 C120 104.6(3) .
C144 C143 Cl49 106.5(3) .
C142 C143 Cl49 114.1(3) .
C120 C143 Cl49 111.0(3) .
C145 C144 C160 111.4(4) .
C145 C144 C143 123.4(4) .
C160 C144 C143 124.9(4) .
C144 C145 C122 124.3(4) .
C144 C145 C146 114.2(4) .
C122 C145 C146 121.4(4) .
C145 C146 C125 112.9(4) .
C145 C146 C147 101.0(3) .
C125 C146 C147 117.3(4) .
C145 C146 Cl50 103.6(3) .
C125 C146 Cl50 109.5(3) .
C147 C146 Cl50 111.5(3) .
C148 C147 C146 114.9(4) .
C148 C147 C160 112.3(4) .
C146 C147 C160 102.5(3) .
C148 C147 Cl51 103.3(3) .
C146 C147 Cl51 111.4(3) .
C160 C147 Cl51 112.7(3) .
C149 C148 C127 117.9(4) .
C149 C148 C147 122.1(4) .
C127 C148 C147 119.8(4) .
C150 C149 C148 120.3(4) .
C150 C149 C158 116.1(4) .
C148 C149 C158 120.8(4) .
C129 C150 C149 121.1(4) .
C129 C150 C151 107.6(4) .
C149 C150 C151 125.4(4) .
C156 C151 C152 109.5(4) .
C156 C151 C150 106.6(3) .
C152 C151 C150 102.5(3) .
C156 C151 Cl52 112.1(3) .
C152 C151 Cl52 111.1(3) .
C150 C151 Cl52 114.5(3) .
C130 C152 C153 122.4(4) .
C130 C152 C151 109.5(4) .
C153 C152 C151 125.0(4) .
C152 C153 C133 105.9(4) .
C152 C153 C154 111.8(4) .
C133 C153 C154 102.6(4) .
C152 C153 Cl53 110.5(3) .
C133 C153 Cl53 112.9(3) .
C154 C153 Cl53 112.7(3) .
C155 C154 C135 114.4(4) .
C155 C154 C153 112.1(3) .
C135 C154 C153 102.8(3) .
C155 C154 Cl54 103.6(3) .
C135 C154 Cl54 111.8(3) .
C153 C154 Cl54 112.5(3) .
C156 C155 C138 117.9(4) .
C156 C155 C154 121.8(4) .
C138 C155 C154 120.2(4) .
C155 C156 C157 120.5(4) .
C155 C156 C151 121.1(4) .
C157 C156 C151 115.8(4) .
C140 C157 C156 120.7(4) .
C140 C157 C158 108.1(4) .
C156 C157 C158 125.9(4) .
C149 C158 C159 110.2(4) .
C149 C158 C157 106.2(4) .
C159 C158 C157 102.3(3) .
C149 C158 Cl55 112.9(3) .
C159 C158 Cl55 110.8(3) .
C157 C158 Cl55 113.9(3) .
C141 C159 C160 120.6(4) .
C141 C159 C158 111.1(4) .
C160 C159 C158 125.0(4) .
C141 C159 Cl59 84.1(10) 4_665
C160 C159 Cl59 98.9(7) 4_665
C158 C159 Cl59 103.9(9) 4_665
C159 C160 C144 106.5(4) .
C159 C160 C147 111.5(4) .
C144 C160 C147 102.7(4) .
C159 C160 Cl56 110.5(3) .
C144 C160 Cl56 112.9(3) .
C147 C160 Cl56 112.4(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C2 1.808(4) .
Cl2 C5 1.797(4) .
Cl3 C11 1.791(4) .
Cl4 C12 1.806(4) .
Cl5 C19 1.796(4) .
Cl6 C20 1.818(4) .
Cl7 C23 1.792(4) .
Cl8 C29 1.801(4) .
Cl9 C30 1.801(4) .
Cl10 C33 1.785(4) .
Cl11 C34 1.807(4) .
Cl12 C40 1.807(4) .
Cl13 C41 1.798(4) .
Cl14 C44 1.790(4) .
Cl15 C45 1.809(4) .
Cl16 C51 1.807(4) .
Cl17 C52 1.781(4) .
Cl18 C55 1.793(4) .
Cl19 C56 1.812(4) .
Cl20 C62 1.800(4) .
Cl21 C63 1.786(4) .
Cl22 C66 1.797(4) .
Cl23 C67 1.790(4) .
Cl24 C71 1.797(4) .
Cl25 C73 1.822(4) .
Cl26 C74 1.796(4) .
Cl27 C78 1.808(4) .
Cl28 C80 1.809(4) .
Cl29 C82 1.816(5) .
Cl30 C85 1.797(4) .
Cl31 C91 1.799(4) .
Cl32 C92 1.813(5) .
Cl32 Cl59 2.03(3) .
Cl33 C99 1.795(4) .
Cl34 C100 1.807(5) .
Cl35 C103 1.808(4) .
Cl36 C109 1.799(4) .
Cl37 C110 1.802(4) .
Cl38 C113 1.785(4) .
Cl39 C114 1.804(4) .
Cl40 C120 1.814(4) .
Cl41 C121 1.795(4) .
Cl42 C124 1.786(4) .
Cl43 C125 1.801(4) .
Cl44 C131 1.803(4) .
Cl45 C132 1.783(4) .
Cl46 C135 1.800(4) .
Cl47 C136 1.801(4) .
Cl48 C142 1.807(4) .
Cl49 C143 1.784(4) .
Cl50 C146 1.801(4) .
Cl51 C147 1.792(5) .
Cl52 C151 1.807(4) .
Cl53 C153 1.803(5) .
Cl54 C154 1.788(4) .
Cl55 C158 1.810(4) .
Cl56 C160 1.810(5) .
Cl57 C95 2.074(9) .
Cl58 C140 2.01(3) .
Cl59 C159 2.17(3) 4_566
C1 C6 1.402(6) .
C1 C10 1.408(6) .
C1 C2 1.499(6) .
C2 C13 1.517(6) .
C2 C3 1.536(6) .
C3 C15 1.378(6) .
C3 C4 1.405(6) .
C4 C18 1.410(6) .
C4 C5 1.503(6) .
C5 C21 1.522(6) .
C5 C6 1.533(6) .
C6 C7 1.384(6) .
C7 C8 1.397(6) .
C7 C22 1.464(6) .
C8 C9 1.415(6) .
C8 C25 1.443(6) .
C9 C10 1.419(6) .
C9 C28 1.424(6) .
C10 C11 1.534(6) .
C11 C30 1.597(6) .
C11 C12 1.614(6) .
C12 C13 1.498(6) .
C12 C32 1.518(6) .
C13 C14 1.339(6) .
C14 C15 1.469(6) .
C14 C34 1.503(6) .
C15 C16 1.406(6) .
C16 C17 1.425(6) .
C16 C36 1.438(6) .
C17 C18 1.416(6) .
C17 C39 1.420(6) .
C18 C19 1.532(6) .
C19 C41 1.585(6) .
C19 C20 1.612(6) .
C20 C21 1.474(6) .
C20 C43 1.534(6) .
C21 C22 1.347(6) .
C22 C23 1.494(6) .
C23 C24 1.495(6) .
C23 C44 1.577(6) .
C24 C46 1.359(6) .
C24 C25 1.420(6) .
C25 C26 1.401(6) .
C26 C27 1.419(6) .
C26 C48 1.445(6) .
C27 C28 1.359(6) .
C27 C51 1.501(6) .
C28 C29 1.496(6) .
C29 C30 1.544(6) .
C29 C52 1.619(6) .
C30 C31 1.498(6) .
C31 C32 1.337(6) .
C31 C54 1.423(6) .
C32 C33 1.501(6) .
C33 C34 1.580(6) .
C33 C56 1.610(6) .
C34 C35 1.495(6) .
C35 C57 1.350(6) .
C35 C36 1.423(6) .
C36 C37 1.388(6) .
C37 C38 1.420(6) .
C37 C59 1.448(6) .
C38 C39 1.356(6) .
C38 C62 1.500(6) .
C39 C40 1.488(6) .
C40 C41 1.551(6) .
C40 C63 1.612(6) .
C41 C42 1.499(6) .
C42 C43 1.323(6) .
C42 C65 1.424(6) .
C43 C44 1.503(6) .
C44 C45 1.614(6) .
C45 C46 1.479(6) .
C45 C66 1.554(6) .
C46 C47 1.425(6) .
C47 C48 1.414(6) .
C47 C68 1.421(6) .
C48 C49 1.411(6) .
C49 C70 1.374(6) .
C49 C50 1.454(6) .
C50 C72 1.343(6) .
C50 C51 1.488(6) .
C51 C52 1.580(6) .
C52 C53 1.500(6) .
C53 C54 1.329(6) .
C53 C73 1.526(6) .
C54 C55 1.491(6) .
C55 C56 1.547(6) .
C55 C74 1.594(6) .
C56 C57 1.484(6) .
C57 C58 1.436(6) .
C58 C59 1.416(6) .
C58 C75 1.422(6) .
C59 C60 1.405(6) .
C60 C77 1.393(6) .
C60 C61 1.464(6) .
C61 C79 1.345(6) .
C61 C62 1.500(6) .
C62 C63 1.585(6) .
C63 C64 1.512(6) .
C64 C65 1.333(6) .
C64 C80 1.519(6) .
C65 C66 1.501(6) .
C66 C67 1.591(6) .
C67 C68 1.530(6) .
C67 C80 1.614(6) .
C68 C69 1.408(6) .
C69 C70 1.406(6) .
C69 C78 1.502(6) .
C70 C71 1.534(6) .
C71 C76 1.497(6) .
C71 C72 1.515(6) .
C72 C73 1.487(6) .
C73 C74 1.604(6) .
C74 C75 1.536(6) .
C75 C76 1.409(6) .
C76 C77 1.399(6) .
C77 C78 1.538(6) .
C78 C79 1.506(6) .
C79 C80 1.496(6) .
C81 C90 1.395(6) .
C81 C86 1.404(7) .
C81 C82 1.498(6) .
C82 C93 1.521(6) .
C82 C83 1.526(6) .
C83 C95 1.375(6) .
C83 C84 1.400(7) .
C84 C98 1.408(6) .
C84 C85 1.509(6) .
C85 C101 1.509(7) .
C85 C86 1.537(6) .
C86 C87 1.382(6) .
C87 C88 1.400(6) .
C87 C102 1.473(6) .
C88 C89 1.427(6) .
C88 C105 1.440(6) .
C89 C108 1.417(6) .
C89 C90 1.420(6) .
C90 C91 1.561(6) .
C91 C110 1.583(7) .
C91 C92 1.611(6) .
C92 C93 1.490(6) .
C92 C112 1.509(6) .
C93 C94 1.330(6) .
C94 C95 1.470(6) .
C94 C114 1.493(6) .
C95 C96 1.399(6) .
C96 C97 1.414(6) .
C96 C116 1.445(6) .
C97 C119 1.407(6) .
C97 C98 1.424(6) .
C98 C99 1.531(6) .
C99 C121 1.591(7) .
C99 C100 1.628(6) .
C100 C101 1.480(6) .
C100 C123 1.524(7) .
C101 C102 1.347(6) .
C102 C103 1.498(7) .
C103 C104 1.492(6) .
C103 C124 1.587(6) .
C104 C126 1.351(7) .
C104 C105 1.424(6) .
C105 C106 1.400(6) .
C106 C107 1.410(6) .
C106 C128 1.445(6) .
C107 C108 1.363(7) .
C107 C131 1.500(6) .
C108 C109 1.493(6) .
C109 C110 1.550(7) .
C109 C132 1.625(6) .
C110 C111 1.512(6) .
C111 C112 1.326(7) .
C111 C134 1.416(6) .
C112 C113 1.505(6) .
C113 C114 1.589(6) .
C113 C136 1.613(6) .
C114 C115 1.498(6) .
C115 C137 1.365(6) .
C115 C116 1.416(6) .
C116 C117 1.402(6) .
C117 C118 1.414(6) .
C117 C139 1.438(6) .
C118 C119 1.366(6) .
C118 C142 1.496(6) .
C119 C120 1.495(6) .
C120 C121 1.552(6) .
C120 C143 1.614(6) .
C121 C122 1.496(6) .
C122 C123 1.339(7) .
C122 C145 1.423(7) .
C123 C124 1.506(6) .
C124 C125 1.621(7) .
C125 C126 1.480(6) .
C125 C146 1.558(6) .
C126 C127 1.420(6) .
C127 C128 1.420(6) .
C127 C148 1.422(6) .
C128 C129 1.408(6) .
C129 C150 1.382(6) .
C129 C130 1.454(6) .
C130 C152 1.347(6) .
C130 C131 1.503(6) .
C131 C132 1.569(6) .
C132 C133 1.506(6) .
C133 C134 1.328(7) .
C133 C153 1.520(6) .
C134 C135 1.495(6) .
C135 C136 1.552(6) .
C135 C154 1.600(6) .
C136 C137 1.481(6) .
C137 C138 1.424(6) .
C138 C155 1.419(6) .
C138 C139 1.421(6) .
C139 C140 1.405(6) .
C140 C157 1.389(6) .
C140 C141 1.470(6) .
C141 C159 1.349(6) .
C141 C142 1.498(6) .
C142 C143 1.575(6) .
C143 C144 1.509(6) .
C144 C145 1.329(6) .
C144 C160 1.509(6) .
C145 C146 1.492(6) .
C146 C147 1.596(7) .
C147 C148 1.532(6) .
C147 C160 1.619(6) .
C148 C149 1.404(6) .
C149 C150 1.402(6) .
C149 C158 1.503(6) .
C150 C151 1.535(6) .
C151 C156 1.495(6) .
C151 C152 1.528(6) .
C152 C153 1.486(6) .
C153 C154 1.610(6) .
C154 C155 1.538(6) .
C155 C156 1.403(6) .
C156 C157 1.405(6) .
C157 C158 1.532(6) .
C158 C159 1.508(7) .
C159 C160 1.503(7) .
C159 Cl59 2.17(3) 4_665
