#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:14:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179473 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/70/4337053.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_4337053
loop_
_publ_author_name
'Ilya N. Ioffe'
'Olga N. Mazaleva'
'Lev N. Sidorov'
'Shangfeng Yang'
'Tao Wei'
'Erhard Kemnitz'
'Sergey I. Troyanov'
_publ_section_title
;
 Cage Shrinkage of Fullerene via a C2 Loss: from IPR C90(28)Cl24 to
 Nonclassical, Heptagon-Containing C88Cl22/24
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13821
_journal_page_last               13823
_journal_paper_doi               10.1021/ic402556g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C88 Cl22.05'
_chemical_formula_weight         1838.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.232(4)
_cell_angle_beta                 93.548(5)
_cell_angle_gamma                112.024(5)
_cell_formula_units_Z            2
_cell_length_a                   12.5461(9)
_cell_length_b                   14.5830(10)
_cell_length_c                   19.4080(10)
_cell_measurement_reflns_used    39000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      5
_cell_volume                     3104.6(4)
_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 0.897
_diffrn_measured_fraction_theta_max 0.810
_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     0.85507
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51035
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         35.84
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_description       needle
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         13530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                11710
_reflns_number_total             13530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402556g_si_001.cif
_cod_data_source_block           903vclne
_cod_original_cell_volume        3104.6(3)
_cod_database_code               4337053
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
Cl1 Cl -0.09201(10) 0.24776(8) 0.46413(5) 0.0234(3) Uani 0.885(3) 1 d P
Cl2 Cl -0.09499(11) 0.01137(8) 0.41387(5) 0.0274(3) Uani 0.885(3) 1 d P
Cl3 Cl -0.11803(8) 0.42300(8) 0.41217(4) 0.02503(19) Uani 1 1 d .
Cl4 Cl -0.11799(10) -0.16740(8) 0.27072(5) 0.0324(2) Uani 1 1 d .
Cl5 Cl 0.09956(11) -0.12757(8) 0.38554(5) 0.0344(2) Uani 1 1 d .
Cl6 Cl 0.12225(11) -0.22031(7) 0.22152(5) 0.0322(2) Uani 1 1 d .
Cl7 Cl 0.36403(11) -0.14782(8) 0.31352(6) 0.0360(2) Uani 1 1 d .
Cl8 Cl 0.44396(11) 0.03730(8) 0.44484(5) 0.0355(2) Uani 1 1 d .
Cl9 Cl 0.32272(8) 0.72583(7) 0.46124(4) 0.02424(19) Uani 1 1 d .
Cl10 Cl 0.00573(8) 0.60718(7) 0.31771(4) 0.02168(18) Uani 1 1 d .
Cl11 Cl -0.12333(8) 0.17212(8) 0.00779(5) 0.0225(2) Uani 0.961(3) 1 d P
Cl12 Cl 0.38364(10) -0.14620(8) 0.15751(5) 0.0321(2) Uani 1 1 d .
Cl13 Cl 0.62438(10) 0.01257(8) 0.25280(6) 0.0329(2) Uani 1 1 d .
Cl14 Cl 0.76422(8) 0.61034(7) 0.40308(4) 0.02108(17) Uani 1 1 d .
Cl15 Cl 0.59599(8) 0.77350(7) 0.39497(4) 0.02182(18) Uani 1 1 d .
Cl16 Cl -0.01319(8) 0.49833(8) 0.10542(4) 0.02369(19) Uani 1 1 d .
Cl17 Cl 0.14410(8) 0.21879(9) -0.08415(4) 0.0212(2) Uani 0.961(3) 1 d P
Cl18 Cl 0.62609(9) 0.06207(8) 0.10966(5) 0.0296(2) Uani 1 1 d .
Cl19 Cl 0.77775(8) 0.55989(7) 0.17627(4) 0.02157(18) Uani 1 1 d .
Cl20 Cl 0.58368(8) 0.70659(7) 0.15874(5) 0.02148(18) Uani 1 1 d .
Cl21 Cl 0.27076(8) 0.56195(7) 0.02891(4) 0.02175(18) Uani 1 1 d .
Cl22 Cl 0.67009(8) 0.25832(7) 0.04276(5) 0.02432(19) Uani 1 1 d .
Cl23 Cl -0.0323(10) 0.2542(11) 0.5087(5) 0.050(3) Uani 0.115(3) 1 d P
Cl24 Cl -0.2312(13) 0.2188(16) 0.3939(8) 0.058(5) Uani 0.092(2) 1 d P
Cl25 Cl -0.017(2) -0.0150(19) 0.4438(13) 0.026(6) Uiso 0.039(3) 1 d P
Cl26 Cl -0.197(3) 0.021(2) 0.3819(15) 0.024(7) Uiso 0.031(2) 1 d P
Cl27 Cl -0.121(2) 0.201(2) -0.0162(14) 0.020(5) Uiso 0.039(3) 1 d P
Cl28 Cl 0.149(3) 0.262(3) -0.0931(16) 0.033(7) Uiso 0.039(3) 1 d P
C1 C 0.1737(4) 0.2322(3) 0.41234(18) 0.0224(7) Uani 1 1 d .
C2 C 0.1167(3) 0.3032(3) 0.41643(18) 0.0218(7) Uani 1 1 d .
C3 C -0.0147(4) 0.2753(3) 0.3932(2) 0.0254(8) Uani 1 1 d .
C4 C -0.0613(4) 0.1902(3) 0.3184(2) 0.0258(8) Uani 1 1 d .
C5 C -0.0565(4) 0.0954(3) 0.2993(2) 0.0252(8) Uani 1 1 d .
C6 C -0.0087(4) 0.0488(3) 0.3490(2) 0.0287(8) Uani 1 1 d .
C7 C 0.1182(4) 0.1207(3) 0.38517(19) 0.0266(8) Uani 1 1 d .
C8 C 0.1857(4) 0.0618(3) 0.37263(19) 0.0266(8) Uani 1 1 d .
C9 C 0.3047(4) 0.1071(3) 0.38935(19) 0.0250(8) Uani 1 1 d .
C10 C 0.3615(4) 0.2160(3) 0.41467(18) 0.0222(7) Uani 1 1 d .
C11 C 0.3006(4) 0.2799(3) 0.42496(18) 0.0220(7) Uani 1 1 d .
C12 C 0.3655(3) 0.3861(3) 0.42717(18) 0.0209(7) Uani 1 1 d .
C13 C 0.3054(3) 0.4522(3) 0.42879(17) 0.0193(7) Uani 1 1 d .
C14 C 0.1808(3) 0.4076(3) 0.42746(17) 0.0192(7) Uani 1 1 d .
C15 C 0.1097(3) 0.4554(3) 0.40367(18) 0.0218(7) Uani 1 1 d .
C16 C -0.0141(3) 0.3761(3) 0.37641(19) 0.0211(7) Uani 1 1 d .
C17 C -0.0325(3) 0.3463(3) 0.29428(19) 0.0213(7) Uani 1 1 d .
C18 C -0.0627(3) 0.2389(3) 0.2630(2) 0.0231(7) Uani 1 1 d .
C19 C -0.0489(3) 0.1990(3) 0.19023(19) 0.0216(7) Uani 1 1 d .
C20 C -0.0314(3) 0.1031(3) 0.17313(19) 0.0214(7) Uani 1 1 d .
C21 C -0.0400(3) 0.0535(3) 0.2265(2) 0.0234(7) Uani 1 1 d .
C22 C 0.0186(4) -0.0123(3) 0.2271(2) 0.0248(8) Uani 1 1 d .
C23 C 0.0073(4) -0.0471(3) 0.2933(2) 0.0268(8) Uani 1 1 d .
C24 C 0.1237(4) -0.0493(3) 0.3266(2) 0.0286(9) Uani 1 1 d .
C25 C 0.1973(4) -0.0817(3) 0.2678(2) 0.0270(8) Uani 1 1 d .
C26 C 0.3363(4) -0.0466(3) 0.2939(2) 0.0293(9) Uani 1 1 d .
C27 C 0.3884(4) 0.0578(3) 0.3636(2) 0.0272(8) Uani 1 1 d .
C28 C 0.4836(4) 0.1510(3) 0.3544(2) 0.0254(8) Uani 1 1 d .
C29 C 0.4749(4) 0.2462(3) 0.39572(19) 0.0234(8) Uani 1 1 d .
C30 C 0.5299(3) 0.3404(3) 0.38512(18) 0.0207(7) Uani 1 1 d .
C31 C 0.4794(3) 0.4159(3) 0.40805(17) 0.0199(7) Uani 1 1 d .
C32 C 0.5248(3) 0.5065(3) 0.38909(17) 0.0181(7) Uani 1 1 d .
C33 C 0.4642(3) 0.5688(3) 0.38967(16) 0.0166(6) Uani 1 1 d .
C34 C 0.3555(3) 0.5443(3) 0.41014(17) 0.0181(7) Uani 1 1 d .
C35 C 0.2823(3) 0.5984(3) 0.39024(18) 0.0195(7) Uani 1 1 d .
C36 C 0.1541(3) 0.5338(3) 0.37659(18) 0.0196(7) Uani 1 1 d .
C37 C 0.0914(3) 0.5308(3) 0.30523(17) 0.0180(7) Uani 1 1 d .
C38 C 0.0163(3) 0.4173(3) 0.25800(18) 0.0186(7) Uani 1 1 d .
C39 C 0.0215(3) 0.3778(3) 0.18298(18) 0.0182(7) Uani 1 1 d .
C40 C -0.0125(3) 0.2696(3) 0.14977(18) 0.0212(7) Uani 1 1 d .
C41 C 0.0119(3) 0.2280(3) 0.07478(18) 0.0199(7) Uani 1 1 d .
C42 C 0.0618(3) 0.1480(3) 0.07347(18) 0.0201(7) Uani 1 1 d .
C43 C 0.0389(3) 0.0861(3) 0.11985(18) 0.0211(7) Uani 1 1 d .
C44 C 0.1163(3) 0.0386(3) 0.13026(19) 0.0219(7) Uani 1 1 d .
C45 C 0.1045(4) -0.0104(3) 0.18572(19) 0.0244(8) Uani 1 1 d .
C46 C 0.1993(4) -0.0315(3) 0.21025(19) 0.0254(8) Uani 1 1 d .
C47 C 0.3005(4) -0.0024(3) 0.18593(19) 0.0248(8) Uani 1 1 d .
C48 C 0.3916(4) -0.0258(3) 0.2219(2) 0.0276(9) Uani 1 1 d .
C49 C 0.5158(4) 0.0589(3) 0.2327(2) 0.0267(8) Uani 1 1 d .
C50 C 0.5381(4) 0.1531(3) 0.2973(2) 0.0249(8) Uani 1 1 d .
C51 C 0.5921(3) 0.2481(3) 0.28227(19) 0.0220(7) Uani 1 1 d .
C52 C 0.5960(3) 0.3447(3) 0.32662(18) 0.0207(7) Uani 1 1 d .
C53 C 0.6223(3) 0.4272(3) 0.29664(18) 0.0181(7) Uani 1 1 d .
C54 C 0.6203(3) 0.5276(3) 0.34435(17) 0.0176(7) Uani 1 1 d .
C55 C 0.5843(3) 0.5874(3) 0.30243(17) 0.0168(6) Uani 1 1 d .
C56 C 0.5089(3) 0.6366(3) 0.34223(17) 0.0162(6) Uani 1 1 d .
C57 C 0.4055(3) 0.6250(3) 0.29080(17) 0.0154(6) Uani 1 1 d .
C58 C 0.3023(3) 0.6129(3) 0.31774(17) 0.0163(6) Uani 1 1 d .
C59 C 0.1948(3) 0.5735(3) 0.27066(17) 0.0159(6) Uani 1 1 d .
C60 C 0.1904(3) 0.5414(3) 0.19652(17) 0.0164(6) Uani 1 1 d .
C61 C 0.0858(3) 0.4537(3) 0.14373(17) 0.0176(7) Uani 1 1 d .
C62 C 0.1447(3) 0.4094(3) 0.08570(17) 0.0183(7) Uani 1 1 d .
C63 C 0.1088(3) 0.3076(3) 0.05319(17) 0.0190(7) Uani 1 1 d .
C64 C 0.1857(3) 0.2593(3) 0.01451(17) 0.0195(7) Uani 1 1 d .
C65 C 0.1570(3) 0.1647(3) 0.04022(17) 0.0199(7) Uani 1 1 d .
C66 C 0.2396(3) 0.1229(3) 0.05306(17) 0.0201(7) Uani 1 1 d .
C67 C 0.2206(3) 0.0614(3) 0.09968(18) 0.0213(7) Uani 1 1 d .
C68 C 0.3183(4) 0.0463(3) 0.13064(19) 0.0227(7) Uani 1 1 d .
C69 C 0.4307(4) 0.0973(3) 0.11943(19) 0.0220(7) Uani 1 1 d .
C70 C 0.5395(4) 0.1104(3) 0.1681(2) 0.0235(8) Uani 1 1 d .
C71 C 0.5975(3) 0.2289(3) 0.20829(19) 0.0221(7) Uani 1 1 d .
C72 C 0.6066(3) 0.3054(3) 0.17685(18) 0.0195(7) Uani 1 1 d .
C73 C 0.6266(3) 0.4082(3) 0.22286(18) 0.0186(7) Uani 1 1 d .
C74 C 0.6302(3) 0.4919(3) 0.18840(17) 0.0172(6) Uani 1 1 d .
C75 C 0.5851(3) 0.5689(3) 0.23186(17) 0.0158(6) Uani 1 1 d .
C76 C 0.5057(3) 0.5902(3) 0.18242(17) 0.0153(6) Uani 1 1 d .
C77 C 0.4024(3) 0.5992(3) 0.21523(17) 0.0155(6) Uani 1 1 d .
C78 C 0.2937(3) 0.5564(3) 0.16890(17) 0.0166(6) Uani 1 1 d .
C79 C 0.2668(3) 0.4874(3) 0.08990(17) 0.0167(6) Uani 1 1 d .
C80 C 0.3531(3) 0.4378(3) 0.07593(17) 0.0174(7) Uani 1 1 d .
C81 C 0.3140(3) 0.3295(3) 0.03786(17) 0.0175(7) Uani 1 1 d .
C82 C 0.3916(3) 0.2823(3) 0.04024(17) 0.0189(7) Uani 1 1 d .
C83 C 0.3548(3) 0.1757(3) 0.04431(18) 0.0205(7) Uani 1 1 d .
C84 C 0.4501(4) 0.1664(3) 0.07864(18) 0.0229(8) Uani 1 1 d .
C85 C 0.5587(3) 0.2676(3) 0.09534(18) 0.0194(7) Uani 1 1 d .
C86 C 0.5074(3) 0.3387(3) 0.07705(18) 0.0185(7) Uani 1 1 d .
C87 C 0.5424(3) 0.4423(3) 0.11846(17) 0.0176(7) Uani 1 1 d .
C88 C 0.4663(3) 0.4918(3) 0.11662(17) 0.0161(6) 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
Cl23 Cl1 C3 109.1(6) .
Cl23 Cl1 Cl24 166.2(7) .
C3 Cl1 Cl24 84.3(4) .
Cl25 Cl2 Cl26 168.8(17) .
Cl25 Cl2 C6 92.6(10) .
Cl26 Cl2 C6 95.2(11) .
Cl27 Cl11 C41 113(2) .
Cl28 Cl17 C64 108(2) .
Cl2 Cl25 Cl25 121(2) 2_556
Cl11 Cl27 C41 50.1(17) .
Cl17 Cl28 C64 55(2) .
C7 C1 C11 117.0(3) .
C7 C1 C2 126.3(4) .
C11 C1 C2 115.7(3) .
C14 C2 C1 120.9(3) .
C14 C2 C3 109.8(3) .
C1 C2 C3 128.0(3) .
C4 C3 C2 109.3(3) .
C4 C3 C16 103.2(3) .
C2 C3 C16 103.2(3) .
C4 C3 Cl1 116.1(3) .
C2 C3 Cl1 110.5(3) .
C16 C3 Cl1 113.6(2) .
C5 C4 C18 119.0(3) .
C5 C4 C3 127.1(4) .
C18 C4 C3 108.8(3) .
C4 C5 C21 117.7(4) .
C4 C5 C6 127.3(3) .
C21 C5 C6 108.4(3) .
C7 C6 C5 110.5(3) .
C7 C6 C23 100.9(3) .
C5 C6 C23 104.0(3) .
C7 C6 Cl2 111.6(3) .
C5 C6 Cl2 115.8(3) .
C23 C6 Cl2 112.8(3) .
C8 C7 C1 120.2(4) .
C8 C7 C6 108.7(3) .
C1 C7 C6 129.5(3) .
C9 C8 C7 122.3(4) .
C9 C8 C24 120.2(4) .
C7 C8 C24 116.4(4) .
C8 C9 C10 118.7(3) .
C8 C9 C27 127.5(4) .
C10 C9 C27 111.1(4) .
C11 C10 C9 122.3(4) .
C11 C10 C29 123.1(3) .
C9 C10 C29 108.8(3) .
C10 C11 C12 116.1(4) .
C10 C11 C1 119.2(3) .
C12 C11 C1 122.3(3) .
C13 C12 C31 119.0(3) .
C13 C12 C11 119.2(3) .
C31 C12 C11 119.7(3) .
C34 C13 C12 120.8(3) .
C34 C13 C14 119.2(3) .
C12 C13 C14 117.4(3) .
C2 C14 C15 111.6(3) .
C2 C14 C13 123.4(3) .
C15 C14 C13 119.2(3) .
C36 C15 C14 121.7(3) .
C36 C15 C16 121.1(3) .
C14 C15 C16 109.6(3) .
C15 C16 C17 105.7(3) .
C15 C16 C3 104.5(3) .
C17 C16 C3 105.0(3) .
C15 C16 Cl3 113.2(2) .
C17 C16 Cl3 111.5(2) .
C3 C16 Cl3 115.9(3) .
C38 C17 C18 122.6(3) .
C38 C17 C16 123.2(3) .
C18 C17 C16 109.9(3) .
C17 C18 C19 119.5(4) .
C17 C18 C4 111.4(3) .
C19 C18 C4 124.7(3) .
C18 C19 C40 118.0(3) .
C18 C19 C20 115.3(3) .
C40 C19 C20 122.8(3) .
C21 C20 C43 118.5(3) .
C21 C20 C19 118.4(3) .
C43 C20 C19 118.0(3) .
C20 C21 C22 120.9(3) .
C20 C21 C5 124.4(3) .
C22 C21 C5 108.8(3) .
C45 C22 C21 119.4(4) .
C45 C22 C23 125.6(4) .
C21 C22 C23 111.4(3) .
C22 C23 C24 112.6(3) .
C22 C23 C6 100.1(3) .
C24 C23 C6 107.1(3) .
C22 C23 Cl4 108.5(3) .
C24 C23 Cl4 114.6(3) .
C6 C23 Cl4 113.2(3) .
C8 C24 C23 99.5(3) .
C8 C24 C25 111.1(4) .
C23 C24 C25 114.4(3) .
C8 C24 Cl5 108.0(3) .
C23 C24 Cl5 112.5(3) .
C25 C24 Cl5 110.6(2) .
C46 C25 C24 111.1(3) .
C46 C25 C26 100.8(3) .
C24 C25 C26 118.8(3) .
C46 C25 Cl6 105.8(3) .
C24 C25 Cl6 107.6(3) .
C26 C25 Cl6 111.9(2) .
C27 C26 C25 110.4(3) .
C27 C26 C48 111.4(3) .
C25 C26 C48 103.2(3) .
C27 C26 Cl7 110.5(3) .
C25 C26 Cl7 111.4(3) .
C48 C26 Cl7 109.8(2) .
C28 C27 C9 99.0(3) .
C28 C27 C26 116.3(3) .
C9 C27 C26 116.7(4) .
C28 C27 Cl8 107.0(3) .
C9 C27 Cl8 103.7(3) .
C26 C27 Cl8 112.6(2) .
C50 C28 C29 117.5(4) .
C50 C28 C27 126.9(4) .
C29 C28 C27 110.3(3) .
C30 C29 C10 121.4(3) .
C30 C29 C28 123.9(4) .
C10 C29 C28 106.6(3) .
C29 C30 C31 116.7(3) .
C29 C30 C52 118.6(3) .
C31 C30 C52 118.9(3) .
C32 C31 C12 118.4(3) .
C32 C31 C30 117.4(3) .
C12 C31 C30 121.1(3) .
C33 C32 C31 121.8(3) .
C33 C32 C54 112.0(3) .
C31 C32 C54 123.5(3) .
C32 C33 C34 121.3(3) .
C32 C33 C56 110.7(3) .
C34 C33 C56 124.6(3) .
C33 C34 C13 118.7(3) .
C33 C34 C35 117.3(3) .
C13 C34 C35 121.6(3) .
C36 C35 C58 103.1(3) .
C36 C35 C34 113.3(3) .
C58 C35 C34 108.9(3) .
C36 C35 Cl9 111.1(2) .
C58 C35 Cl9 110.4(2) .
C34 C35 Cl9 109.9(2) .
C15 C36 C35 121.6(3) .
C15 C36 C37 120.7(3) .
C35 C36 C37 111.9(3) .
C59 C37 C38 108.5(3) .
C59 C37 C36 100.0(3) .
C38 C37 C36 110.0(3) .
C59 C37 Cl10 112.9(2) .
C38 C37 Cl10 110.8(2) .
C36 C37 Cl10 114.1(2) .
C17 C38 C39 118.5(3) .
C17 C38 C37 117.0(3) .
C39 C38 C37 122.2(3) .
C40 C39 C38 119.4(3) .
C40 C39 C61 119.9(3) .
C38 C39 C61 119.6(3) .
C39 C40 C19 121.3(3) .
C39 C40 C41 120.3(3) .
C19 C40 C41 117.3(3) .
C63 C41 C40 114.3(3) .
C63 C41 C42 100.9(3) .
C40 C41 C42 110.3(3) .
C63 C41 Cl11 110.7(2) .
C40 C41 Cl11 109.0(2) .
C42 C41 Cl11 111.5(2) .
C63 C41 Cl27 93.9(8) .
C40 C41 Cl27 114.7(6) .
C42 C41 Cl27 120.8(6) .
Cl11 C41 Cl27 17.3(7) .
C65 C42 C43 121.7(3) .
C65 C42 C41 111.7(3) .
C43 C42 C41 123.7(3) .
C42 C43 C44 118.4(3) .
C42 C43 C20 118.2(3) .
C44 C43 C20 119.6(3) .
C43 C44 C67 120.2(3) .
C43 C44 C45 118.5(3) .
C67 C44 C45 119.5(3) .
C22 C45 C46 119.2(3) .
C22 C45 C44 120.4(3) .
C46 C45 C44 118.4(4) .
C47 C46 C45 122.0(4) .
C47 C46 C25 114.7(4) .
C45 C46 C25 123.2(4) .
C46 C47 C68 122.6(4) .
C46 C47 C48 113.7(4) .
C68 C47 C48 123.7(4) .
C47 C48 C49 112.3(3) .
C47 C48 C26 100.5(3) .
C49 C48 C26 119.6(3) .
C47 C48 Cl12 104.3(3) .
C49 C48 Cl12 107.9(3) .
C26 C48 Cl12 111.1(3) .
C50 C49 C48 111.0(3) .
C50 C49 C70 101.2(3) .
C48 C49 C70 115.0(3) .
C50 C49 Cl13 105.4(3) .
C48 C49 Cl13 110.8(3) .
C70 C49 Cl13 112.6(3) .
C28 C50 C51 120.3(3) .
C28 C50 C49 124.3(4) .
C51 C50 C49 112.5(3) .
C71 C51 C52 121.3(3) .
C71 C51 C50 111.0(3) .
C52 C51 C50 123.2(3) .
C51 C52 C53 117.9(3) .
C51 C52 C30 116.0(3) .
C53 C52 C30 121.5(3) .
C73 C53 C52 120.4(3) .
C73 C53 C54 122.1(3) .
C52 C53 C54 116.4(3) .
C55 C54 C53 114.0(3) .
C55 C54 C32 100.4(3) .
C53 C54 C32 111.4(3) .
C55 C54 Cl14 110.3(3) .
C53 C54 Cl14 109.4(2) .
C32 C54 Cl14 111.2(2) .
C75 C55 C54 122.1(3) .
C75 C55 C56 123.6(3) .
C54 C55 C56 110.6(3) .
C57 C56 C55 112.1(3) .
C57 C56 C33 108.7(3) .
C55 C56 C33 101.0(3) .
C57 C56 Cl15 110.9(2) .
C55 C56 Cl15 110.7(2) .
C33 C56 Cl15 113.0(2) .
C58 C57 C77 119.7(3) .
C58 C57 C56 117.0(3) .
C77 C57 C56 121.2(3) .
C57 C58 C59 121.2(3) .
C57 C58 C35 125.0(3) .
C59 C58 C35 109.7(3) .
C60 C59 C58 119.1(3) .
C60 C59 C37 122.8(3) .
C58 C59 C37 113.3(3) .
C59 C60 C78 120.0(3) .
C59 C60 C61 122.9(3) .
C78 C60 C61 112.2(3) .
C60 C61 C62 100.5(3) .
C60 C61 C39 108.5(3) .
C62 C61 C39 113.7(3) .
C60 C61 Cl16 113.1(2) .
C62 C61 Cl16 110.6(2) .
C39 C61 Cl16 110.1(2) .
C63 C62 C79 123.2(3) .
C63 C62 C61 121.9(3) .
C79 C62 C61 111.6(3) .
C62 C63 C41 122.4(3) .
C62 C63 C64 122.7(4) .
C41 C63 C64 110.9(3) .
C81 C64 C63 113.3(3) .
C81 C64 C65 110.5(3) .
C63 C64 C65 100.4(3) .
C81 C64 Cl17 109.9(2) .
C63 C64 Cl17 111.6(2) .
C65 C64 Cl17 110.8(2) .
C81 C64 Cl28 102.3(9) .
C63 C64 Cl28 101.8(9) .
C65 C64 Cl28 128.3(10) .
Cl17 C64 Cl28 17.8(10) .
C42 C65 C66 121.0(3) .
C42 C65 C64 111.7(3) .
C66 C65 C64 123.5(3) .
C83 C66 C67 118.7(3) .
C83 C66 C65 117.4(3) .
C67 C66 C65 119.1(3) .
C66 C67 C44 119.3(3) .
C66 C67 C68 118.8(4) .
C44 C67 C68 119.8(3) .
C69 C68 C47 120.3(3) .
C69 C68 C67 120.9(3) .
C47 C68 C67 117.2(4) .
C68 C69 C84 119.4(3) .
C68 C69 C70 122.2(3) .
C84 C69 C70 115.5(4) .
C69 C70 C71 102.7(3) .
C69 C70 C49 115.9(3) .
C71 C70 C49 104.5(3) .
C69 C70 Cl18 107.8(2) .
C71 C70 Cl18 114.0(3) .
C49 C70 Cl18 111.8(2) .
C72 C71 C51 120.0(3) .
C72 C71 C70 125.3(3) .
C51 C71 C70 109.2(3) .
C71 C72 C73 119.1(3) .
C71 C72 C85 116.6(3) .
C73 C72 C85 121.6(3) .
C53 C73 C72 120.1(3) .
C53 C73 C74 119.4(3) .
C72 C73 C74 119.6(3) .
C87 C74 C75 100.6(3) .
C87 C74 C73 109.7(3) .
C75 C74 C73 113.2(3) .
C87 C74 Cl19 112.9(2) .
C75 C74 Cl19 110.6(2) .
C73 C74 Cl19 109.6(2) .
C55 C75 C76 122.7(3) .
C55 C75 C74 122.6(3) .
C76 C75 C74 111.3(3) .
C77 C76 C75 112.2(3) .
C77 C76 C88 110.8(3) .
C75 C76 C88 100.4(2) .
C77 C76 Cl20 109.6(2) .
C75 C76 Cl20 112.2(2) .
C88 C76 Cl20 111.4(2) .
C78 C77 C57 118.3(3) .
C78 C77 C76 118.3(3) .
C57 C77 C76 121.5(3) .
C60 C78 C77 121.4(3) .
C60 C78 C79 110.4(3) .
C77 C78 C79 124.6(3) .
C62 C79 C80 113.0(3) .
C62 C79 C78 100.2(3) .
C80 C79 C78 110.6(3) .
C62 C79 Cl21 112.3(2) .
C80 C79 Cl21 109.6(2) .
C78 C79 Cl21 110.8(2) .
C88 C80 C81 118.5(3) .
C88 C80 C79 118.7(3) .
C81 C80 C79 120.7(3) .
C82 C81 C80 118.8(3) .
C82 C81 C64 117.5(3) .
C80 C81 C64 121.1(3) .
C81 C82 C86 122.2(3) .
C81 C82 C83 122.6(3) .
C86 C82 C83 106.9(3) .
C84 C83 C66 121.9(3) .
C84 C83 C82 109.6(3) .
C66 C83 C82 119.0(3) .
C83 C84 C69 119.8(4) .
C83 C84 C85 109.4(3) .
C69 C84 C85 124.4(3) .
C86 C85 C84 101.6(3) .
C86 C85 C72 110.4(3) .
C84 C85 C72 107.2(3) .
C86 C85 Cl22 111.0(2) .
C84 C85 Cl22 115.1(2) .
C72 C85 Cl22 111.1(2) .
C87 C86 C82 118.6(3) .
C87 C86 C85 123.5(3) .
C82 C86 C85 111.3(3) .
C86 C87 C88 120.0(3) .
C86 C87 C74 122.1(3) .
C88 C87 C74 112.4(3) .
C80 C88 C87 121.6(3) .
C80 C88 C76 124.6(3) .
C87 C88 C76 110.1(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Cl23 1.068(11) .
Cl1 C3 1.783(4) .
Cl1 Cl24 1.979(14) .
Cl2 Cl25 1.34(2) .
Cl2 Cl26 1.45(3) .
Cl2 C6 1.779(4) .
Cl3 C16 1.779(3) .
Cl4 C23 1.777(4) .
Cl5 C24 1.793(4) .
Cl6 C25 1.798(4) .
Cl7 C26 1.768(4) .
Cl8 C27 1.829(4) .
Cl9 C35 1.839(4) .
Cl10 C37 1.798(3) .
Cl11 Cl27 0.71(3) .
Cl11 C41 1.825(4) .
Cl12 C48 1.812(4) .
Cl13 C49 1.799(4) .
Cl14 C54 1.832(4) .
Cl15 C56 1.819(3) .
Cl16 C61 1.811(3) .
Cl17 Cl28 0.68(4) .
Cl17 C64 1.817(3) .
Cl18 C70 1.801(4) .
Cl19 C74 1.809(4) .
Cl20 C76 1.816(3) .
Cl21 C79 1.809(3) .
Cl22 C85 1.804(3) .
Cl25 Cl25 2.08(5) 2_556
Cl27 C41 2.20(3) .
Cl28 C64 2.12(3) .
C1 C7 1.426(5) .
C1 C11 1.451(6) .
C1 C2 1.452(5) .
C2 C14 1.374(5) .
C2 C3 1.545(5) .
C3 C4 1.528(5) .
C3 C16 1.589(5) .
C4 C5 1.353(5) .
C4 C18 1.446(5) .
C5 C21 1.436(5) .
C5 C6 1.535(6) .
C6 C7 1.524(7) .
C6 C23 1.598(5) .
C7 C8 1.403(5) .
C8 C9 1.361(6) .
C8 C24 1.479(5) .
C9 C10 1.394(5) .
C9 C27 1.516(5) .
C10 C11 1.393(5) .
C10 C29 1.428(6) .
C11 C12 1.441(5) .
C12 C13 1.423(4) .
C12 C31 1.435(5) .
C13 C34 1.413(5) .
C13 C14 1.446(5) .
C14 C15 1.445(4) .
C15 C36 1.337(5) .
C15 C16 1.496(6) .
C16 C17 1.508(5) .
C17 C38 1.388(5) .
C17 C18 1.401(5) .
C18 C19 1.418(5) .
C19 C40 1.425(5) .
C19 C20 1.446(5) .
C20 C21 1.408(5) .
C20 C43 1.429(5) .
C21 C22 1.412(5) .
C22 C45 1.380(6) .
C22 C23 1.504(5) .
C23 C24 1.575(6) .
C24 C25 1.593(6) .
C25 C46 1.493(5) .
C25 C26 1.623(6) .
C26 C27 1.602(5) .
C26 C48 1.652(6) .
C27 C28 1.500(6) .
C28 C50 1.339(6) .
C28 C29 1.445(5) .
C29 C30 1.366(5) .
C30 C31 1.447(4) .
C30 C52 1.449(5) .
C31 C32 1.393(5) .
C32 C33 1.385(4) .
C32 C54 1.512(5) .
C33 C34 1.389(5) .
C33 C56 1.516(5) .
C34 C35 1.512(4) .
C35 C36 1.488(6) .
C35 C58 1.503(5) .
C36 C37 1.531(4) .
C37 C59 1.502(5) .
C37 C38 1.531(5) .
C38 C39 1.424(4) .
C39 C40 1.408(5) .
C39 C61 1.528(5) .
C40 C41 1.510(5) .
C41 C63 1.509(5) .
C41 C42 1.512(5) .
C42 C65 1.366(5) .
C42 C43 1.414(5) .
C43 C44 1.423(5) .
C44 C67 1.433(5) .
C44 C45 1.436(5) .
C45 C46 1.423(5) .
C46 C47 1.340(6) .
C47 C68 1.429(5) .
C47 C48 1.496(5) .
C48 C49 1.539(7) .
C49 C50 1.498(5) .
C49 C70 1.622(5) .
C50 C51 1.418(6) .
C51 C71 1.395(5) .
C51 C52 1.412(5) .
C52 C53 1.418(5) .
C53 C73 1.389(5) .
C53 C54 1.508(4) .
C54 C55 1.508(4) .
C55 C75 1.322(5) .
C55 C56 1.515(4) .
C56 C57 1.512(4) .
C57 C58 1.394(5) .
C57 C77 1.403(4) .
C58 C59 1.399(5) .
C59 C60 1.374(4) .
C60 C78 1.398(5) .
C60 C61 1.500(5) .
C61 C62 1.512(4) .
C62 C63 1.322(5) .
C62 C79 1.507(5) .
C63 C64 1.515(4) .
C64 C81 1.503(5) .
C64 C65 1.523(5) .
C65 C66 1.426(5) .
C66 C83 1.407(6) .
C66 C67 1.414(5) .
C67 C68 1.449(5) .
C68 C69 1.390(6) .
C69 C84 1.409(5) .
C69 C70 1.529(5) .
C70 C71 1.536(5) .
C71 C72 1.386(5) .
C72 C73 1.432(5) .
C72 C85 1.521(5) .
C73 C74 1.535(5) .
C74 C87 1.499(5) .
C74 C75 1.516(4) .
C75 C76 1.513(4) .
C76 C77 1.512(5) .
C76 C88 1.516(4) .
C77 C78 1.398(5) .
C78 C79 1.515(4) .
C79 C80 1.511(4) .
C80 C88 1.390(5) .
C80 C81 1.415(5) .
C81 C82 1.392(4) .
C82 C86 1.395(5) .
C82 C83 1.473(5) .
C83 C84 1.402(5) .
C84 C85 1.520(6) .
C85 C86 1.514(4) .
C86 C87 1.378(5) .
C87 C88 1.401(4) .
