#------------------------------------------------------------------------------
#$Date: 2017-05-05 00:43:42 +0300 (Fri, 05 May 2017) $
#$Revision: 196134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/57/4345706.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_4345706
loop_
_publ_author_name
'Jin, Fei'
'Yang, Shangfeng'
'Troyanov, Sergey I.'
_publ_section_title
;
 New Isolated-Pentagon-Rule Isomers of Fullerene C98 Captured as Chloro
 Derivatives.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4780
_journal_page_last               4783
_journal_paper_doi               10.1021/acs.inorgchem.7b00568
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C98 Cl18.14'
_chemical_formula_weight         1819.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.641(9)
_cell_angle_beta                 90.453(8)
_cell_angle_gamma                107.581(9)
_cell_formula_units_Z            2
_cell_length_a                   12.6560(10)
_cell_length_b                   12.8801(8)
_cell_length_c                   20.206(2)
_cell_measurement_reflns_used    25000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     3138.2(5)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48848
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        32.450
_diffrn_reflns_theta_max         36.997
_diffrn_reflns_theta_min         2.090
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_description       plate
_exptl_crystal_F_000             1793
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         12491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+3.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9004
_reflns_number_total             12491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00568_si_005.cif
_cod_data_source_block           fr123v
_cod_depositor_comments
'Adding full bibliography for 4345704--4345706.cif.'
_cod_database_code               4345706
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_occupancy
Cl1 Cl 1.20200(8) 0.24692(9) 0.09798(5) 0.0171(2) Uani 1 1 d .
Cl2 Cl 1.10528(9) 0.24397(9) 0.48086(5) 0.0185(2) Uani 1 1 d .
Cl3 Cl 0.91720(8) 0.13455(9) -0.03597(5) 0.0174(2) Uani 1 1 d .
Cl4 Cl 1.06991(8) -0.03165(8) 0.18777(5) 0.0163(2) Uani 1 1 d .
Cl5 Cl 1.02478(9) -0.02983(9) 0.37717(5) 0.0172(2) Uani 1 1 d .
Cl6 Cl 0.76851(9) 0.13825(9) 0.55409(5) 0.0209(2) Uani 1 1 d .
Cl7 Cl 0.75472(9) 0.31350(10) -0.07212(5) 0.0220(2) Uani 1 1 d .
Cl8 Cl 0.79519(8) -0.11511(8) 0.06263(5) 0.0159(2) Uani 1 1 d .
Cl9 Cl 0.69780(9) -0.11548(9) 0.44085(5) 0.0189(2) Uani 1 1 d .
Cl10 Cl 0.59856(10) 0.32267(10) 0.54928(5) 0.0255(3) Uani 1 1 d .
Cl11 Cl 0.43800(8) 0.27605(9) 0.01672(5) 0.0172(2) Uani 1 1 d .
Cl12 Cl 0.51075(8) -0.17630(8) 0.13255(5) 0.0164(2) Uani 1 1 d .
Cl13 Cl 0.46411(9) -0.17628(9) 0.31954(5) 0.0189(2) Uani 1 1 d .
Cl14 Cl 0.34263(9) 0.28033(10) 0.40504(5) 0.0223(2) Uani 1 1 d .
Cl15 Cl 0.35592(9) 0.53178(9) 0.30504(5) 0.0189(2) Uani 1 1 d .
Cl16 Cl 0.40544(9) 0.52985(9) 0.10569(5) 0.0187(2) Uani 1 1 d .
Cl17 Cl 0.33173(8) 0.03546(9) 0.10785(5) 0.0164(2) Uani 1 1 d .
Cl18 Cl 0.28303(8) 0.04081(9) 0.30237(5) 0.0178(2) Uani 1 1 d .
Cl01 Cl 1.2090(12) 0.7447(12) 0.1897(7) 0.014(4) Uiso 0.069(4) 1 d P
Cl02 Cl 0.5590(16) 0.4859(16) 0.5080(9) 0.031(5) Uiso 0.069(4) 1 d P
C1 C 1.1089(3) 0.3607(3) 0.2473(2) 0.0136(8) Uani 1 1 d .
C2 C 1.0911(3) 0.3602(4) 0.3171(2) 0.0151(9) Uani 1 1 d .
C3 C 1.0682(4) 0.4526(4) 0.3503(2) 0.0162(9) Uani 1 1 d .
C4 C 1.0831(3) 0.5455(4) 0.3140(2) 0.0161(9) Uani 1 1 d .
C5 C 1.1008(3) 0.5441(3) 0.2430(2) 0.0159(9) Uani 1 1 d .
C6 C 1.1021(3) 0.4519(4) 0.2082(2) 0.0151(9) Uani 1 1 d .
C7 C 1.0538(3) 0.4320(4) 0.1415(2) 0.0135(8) Uani 1 1 d .
C8 C 1.0272(3) 0.3267(4) 0.1108(2) 0.0141(8) Uani 1 1 d .
C9 C 1.0737(3) 0.2428(4) 0.1411(2) 0.0142(8) Uani 1 1 d .
C10 C 1.0939(3) 0.2593(4) 0.2140(2) 0.0158(9) Uani 1 1 d .
C11 C 1.0598(3) 0.1627(4) 0.2462(2) 0.0150(9) Uani 1 1 d .
C12 C 1.0431(3) 0.1630(4) 0.3135(2) 0.0158(9) Uani 1 1 d .
C13 C 1.0607(3) 0.2608(4) 0.3488(2) 0.0152(9) Uani 1 1 d .
C14 C 1.0047(3) 0.2434(4) 0.4143(2) 0.0162(9) Uani 1 1 d .
C15 C 0.9477(4) 0.3278(4) 0.4312(2) 0.0163(9) Uani 1 1 d .
C16 C 0.9897(4) 0.4344(4) 0.4050(2) 0.0165(9) Uani 1 1 d .
C17 C 0.9290(4) 0.5120(4) 0.4159(2) 0.0171(9) Uani 1 1 d .
C18 C 0.9460(4) 0.6080(3) 0.3758(2) 0.0161(9) Uani 1 1 d .
C19 C 1.0294(3) 0.6258(4) 0.3290(2) 0.0162(9) Uani 1 1 d .
C20 C 1.0235(4) 0.6821(3) 0.2693(2) 0.0165(9) Uani 1 1 d .
C21 C 1.0587(4) 0.6268(4) 0.2156(2) 0.0174(9) Uani 1 1 d .
C22 C 1.0009(3) 0.6071(3) 0.1550(2) 0.0146(8) Uani 1 1 d .
C23 C 1.0019(3) 0.5090(4) 0.1167(2) 0.0149(9) Uani 1 1 d .
C24 C 0.9210(3) 0.4710(4) 0.0659(2) 0.0150(9) Uani 1 1 d .
C25 C 0.8894(4) 0.3643(4) 0.0416(2) 0.0151(9) Uani 1 1 d .
C26 C 0.9421(4) 0.2909(4) 0.0629(2) 0.0157(9) Uani 1 1 d .
C27 C 0.8842(3) 0.1729(4) 0.0468(2) 0.0146(9) Uani 1 1 d .
C28 C 0.9058(4) 0.0968(3) 0.0971(2) 0.0143(9) Uani 1 1 d .
C29 C 0.9930(3) 0.1288(4) 0.1380(2) 0.0150(9) Uani 1 1 d .
C30 C 0.9972(3) 0.0687(3) 0.2012(2) 0.0141(8) Uani 1 1 d .
C31 C 0.8832(3) 0.0150(3) 0.22925(19) 0.0115(8) Uani 1 1 d .
C32 C 0.8663(4) 0.0153(3) 0.2985(2) 0.0143(9) Uani 1 1 d .
C33 C 0.9618(4) 0.0696(3) 0.3467(2) 0.0158(9) Uani 1 1 d .
C34 C 0.9263(3) 0.1298(4) 0.4038(2) 0.0150(9) Uani 1 1 d .
C35 C 0.8237(4) 0.0986(4) 0.42658(19) 0.0166(9) Uani 1 1 d .
C36 C 0.7795(4) 0.1752(4) 0.46735(19) 0.0160(9) Uani 1 1 d .
C37 C 0.8440(4) 0.2938(4) 0.46088(19) 0.0156(9) Uani 1 1 d .
C38 C 0.7842(4) 0.3674(4) 0.4681(2) 0.0174(9) Uani 1 1 d .
C39 C 0.8265(4) 0.4741(4) 0.4481(2) 0.0178(9) Uani 1 1 d .
C40 C 0.7355(4) 0.5163(4) 0.4330(2) 0.0174(9) Uani 1 1 d .
C41 C 0.7482(4) 0.6054(4) 0.3930(2) 0.0172(9) Uani 1 1 d .
C42 C 0.8565(4) 0.6573(3) 0.3663(2) 0.0167(9) Uani 1 1 d .
C43 C 0.8598(4) 0.7216(4) 0.3108(2) 0.0185(9) Uani 1 1 d .
C44 C 0.9402(4) 0.7277(3) 0.2601(2) 0.0176(9) Uani 1 1 d .
C45 C 0.8884(4) 0.7206(3) 0.1962(2) 0.0171(9) Uani 1 1 d .
C46 C 0.9125(4) 0.6567(4) 0.1445(2) 0.0176(9) Uani 1 1 d .
C47 C 0.8216(4) 0.6033(4) 0.0983(2) 0.0173(9) Uani 1 1 d .
C48 C 0.8276(4) 0.5139(4) 0.0600(2) 0.0159(9) Uani 1 1 d .
C49 C 0.7338(4) 0.4271(4) 0.0411(2) 0.0165(9) Uani 1 1 d .
C50 C 0.7691(4) 0.3316(4) 0.0188(2) 0.0167(9) Uani 1 1 d .
C51 C 0.7035(4) 0.2289(4) 0.0482(2) 0.0151(9) Uani 1 1 d .
C52 C 0.7600(3) 0.1511(4) 0.05580(19) 0.0145(9) Uani 1 1 d .
C53 C 0.7154(3) 0.0597(3) 0.0916(2) 0.0144(9) Uani 1 1 d .
C54 C 0.8041(3) 0.0083(3) 0.1121(2) 0.0139(9) Uani 1 1 d .
C55 C 0.7917(4) -0.0170(3) 0.1849(2) 0.0145(9) Uani 1 1 d .
C56 C 0.6859(4) -0.0465(3) 0.2105(2) 0.0152(9) Uani 1 1 d .
C57 C 0.6682(4) -0.0461(3) 0.2782(2) 0.0147(9) Uani 1 1 d .
C58 C 0.7582(4) -0.0155(3) 0.3233(2) 0.0134(8) Uani 1 1 d .
C59 C 0.7333(4) 0.0085(3) 0.3938(2) 0.0161(9) Uani 1 1 d .
C60 C 0.6399(4) 0.0610(3) 0.3938(2) 0.0148(9) Uani 1 1 d .
C61 C 0.6653(4) 0.1529(4) 0.4344(2) 0.0160(9) Uani 1 1 d .
C62 C 0.6098(3) 0.2313(4) 0.4276(2) 0.0144(8) Uani 1 1 d .
C63 C 0.6574(4) 0.3350(4) 0.4672(2) 0.0156(9) Uani 1 1 d .
C64 C 0.6362(4) 0.4306(4) 0.4347(2) 0.0165(9) Uani 1 1 d .
C65 C 0.5504(4) 0.4208(4) 0.3893(2) 0.0167(9) Uani 1 1 d .
C66 C 0.5560(4) 0.5161(4) 0.3551(2) 0.0162(9) Uani 1 1 d .
C67 C 0.6501(4) 0.6071(4) 0.3597(2) 0.0182(9) Uani 1 1 d .
C68 C 0.6569(4) 0.6696(3) 0.3007(2) 0.0168(9) Uani 1 1 d .
C69 C 0.7587(4) 0.7257(4) 0.2777(2) 0.0173(9) Uani 1 1 d .
C70 C 0.7773(4) 0.7260(3) 0.2074(2) 0.0176(9) Uani 1 1 d .
C71 C 0.6906(4) 0.6683(4) 0.1657(2) 0.0179(9) Uani 1 1 d .
C72 C 0.7127(4) 0.6063(3) 0.1108(2) 0.0145(9) Uani 1 1 d .
C73 C 0.6199(4) 0.5139(4) 0.0981(2) 0.0159(9) Uani 1 1 d .
C74 C 0.6296(3) 0.4185(3) 0.0675(2) 0.0142(9) Uani 1 1 d .
C75 C 0.5478(3) 0.3089(3) 0.0806(2) 0.0142(9) Uani 1 1 d .
C76 C 0.6014(3) 0.2150(3) 0.07896(19) 0.0134(8) Uani 1 1 d .
C77 C 0.5559(3) 0.1192(3) 0.11492(19) 0.0129(8) Uani 1 1 d .
C78 C 0.6131(3) 0.0423(3) 0.1213(2) 0.0139(8) Uani 1 1 d .
C79 C 0.5820(3) -0.0457(3) 0.1725(2) 0.0136(8) Uani 1 1 d .
C80 C 0.5144(3) -0.0185(3) 0.2270(2) 0.0143(8) Uani 1 1 d .
C81 C 0.5514(4) -0.0450(4) 0.2936(2) 0.0151(9) Uani 1 1 d .
C82 C 0.5573(3) 0.0434(3) 0.3458(2) 0.0142(8) Uani 1 1 d .
C83 C 0.5014(3) 0.1209(4) 0.3378(2) 0.0141(8) Uani 1 1 d .
C84 C 0.5272(3) 0.2172(3) 0.3785(2) 0.0139(8) Uani 1 1 d .
C85 C 0.4769(3) 0.3102(4) 0.3631(2) 0.0152(9) Uani 1 1 d .
C86 C 0.4586(4) 0.3142(4) 0.2880(2) 0.0161(9) Uani 1 1 d .
C87 C 0.4780(3) 0.4106(4) 0.2526(2) 0.0159(9) Uani 1 1 d .
C88 C 0.4930(3) 0.5174(4) 0.2914(2) 0.0160(9) Uani 1 1 d .
C89 C 0.5677(4) 0.6136(3) 0.2572(2) 0.0162(9) Uani 1 1 d .
C90 C 0.5839(4) 0.6129(3) 0.1910(2) 0.0169(9) Uani 1 1 d .
C91 C 0.5292(4) 0.5160(4) 0.1461(2) 0.0163(9) Uani 1 1 d .
C92 C 0.4956(3) 0.4099(4) 0.1840(2) 0.0150(9) Uani 1 1 d .
C93 C 0.4937(3) 0.3129(4) 0.1486(2) 0.0155(9) Uani 1 1 d .
C94 C 0.4533(3) 0.2177(4) 0.1825(2) 0.0148(9) Uani 1 1 d .
C95 C 0.4550(3) 0.1080(3) 0.1562(2) 0.0131(8) Uani 1 1 d .
C96 C 0.4589(3) 0.0509(4) 0.2207(2) 0.0148(9) Uani 1 1 d .
C97 C 0.4255(3) 0.1086(3) 0.2786(2) 0.0126(8) Uani 1 1 d .
C98 C 0.4368(3) 0.2187(3) 0.2505(2) 0.0135(8) 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_1
C63 Cl10 Cl02 77.1(5) .
Cl02 Cl02 C64 119.8(16) 2_666
Cl02 Cl02 Cl10 132.7(17) 2_666
C64 Cl02 Cl10 73.5(6) .
C10 C1 C2 117.5(4) .
C10 C1 C6 117.9(4) .
C2 C1 C6 120.9(4) .
C13 C2 C1 119.0(4) .
C13 C2 C3 117.8(4) .
C1 C2 C3 120.0(4) .
C4 C3 C2 116.9(4) .
C4 C3 C16 118.1(4) .
C2 C3 C16 119.8(4) .
C3 C4 C19 123.1(4) .
C3 C4 C5 121.3(4) .
C19 C4 C5 108.2(4) .
C6 C5 C21 123.1(4) .
C6 C5 C4 122.4(4) .
C21 C5 C4 107.1(4) .
C5 C6 C1 116.3(4) .
C5 C6 C7 119.0(4) .
C1 C6 C7 119.9(4) .
C8 C7 C23 118.9(4) .
C8 C7 C6 120.5(4) .
C23 C7 C6 117.8(4) .
C26 C8 C7 121.7(4) .
C26 C8 C9 118.3(4) .
C7 C8 C9 118.6(4) .
C10 C9 C29 100.5(3) .
C10 C9 C8 113.4(3) .
C29 C9 C8 113.2(3) .
C10 C9 Cl1 111.0(3) .
C29 C9 Cl1 110.9(3) .
C8 C9 Cl1 107.9(3) .
C11 C10 C1 122.0(4) .
C11 C10 C9 111.7(4) .
C1 C10 C9 122.8(4) .
C10 C11 C12 120.0(4) .
C10 C11 C30 112.6(4) .
C12 C11 C30 121.9(4) .
C11 C12 C13 120.1(4) .
C11 C12 C33 122.3(4) .
C13 C12 C33 112.2(4) .
C12 C13 C2 121.2(4) .
C12 C13 C14 111.1(4) .
C2 C13 C14 124.0(4) .
C13 C14 C15 112.8(4) .
C13 C14 C34 101.0(3) .
C15 C14 C34 113.8(4) .
C13 C14 Cl2 110.5(3) .
C15 C14 Cl2 109.0(3) .
C34 C14 Cl2 109.5(3) .
C37 C15 C16 121.3(4) .
C37 C15 C14 118.4(4) .
C16 C15 C14 119.1(4) .
C15 C16 C17 119.1(4) .
C15 C16 C3 119.7(4) .
C17 C16 C3 117.9(4) .
C39 C17 C16 116.8(4) .
C39 C17 C18 117.1(4) .
C16 C17 C18 122.2(4) .
C19 C18 C17 116.7(4) .
C19 C18 C42 118.6(4) .
C17 C18 C42 120.6(4) .
C18 C19 C4 121.3(4) .
C18 C19 C20 121.2(4) .
C4 C19 C20 107.9(4) .
C44 C20 C21 120.4(4) .
C44 C20 C19 120.1(4) .
C21 C20 C19 108.4(4) .
C22 C21 C20 120.9(4) .
C22 C21 C5 120.2(4) .
C20 C21 C5 107.9(4) .
C22 C21 Cl01 101.5(5) .
C20 C21 Cl01 101.3(5) .
C5 C21 Cl01 100.7(5) .
C21 C22 C46 118.7(4) .
C21 C22 C23 116.8(4) .
C46 C22 C23 120.4(4) .
C24 C23 C7 117.0(4) .
C24 C23 C22 117.5(4) .
C7 C23 C22 122.3(4) .
C25 C24 C23 122.4(4) .
C25 C24 C48 109.0(4) .
C23 C24 C48 121.2(4) .
C24 C25 C26 121.1(4) .
C24 C25 C50 109.5(4) .
C26 C25 C50 123.6(4) .
C25 C26 C8 118.4(4) .
C25 C26 C27 116.2(4) .
C8 C26 C27 123.3(4) .
C26 C27 C28 113.7(3) .
C26 C27 C52 108.9(3) .
C28 C27 C52 99.7(3) .
C26 C27 Cl3 111.2(3) .
C28 C27 Cl3 110.7(3) .
C52 C27 Cl3 112.3(3) .
C29 C28 C54 123.0(4) .
C29 C28 C27 120.9(4) .
C54 C28 C27 112.0(3) .
C28 C29 C9 124.0(4) .
C28 C29 C30 120.9(4) .
C9 C29 C30 111.7(3) .
C11 C30 C31 109.6(3) .
C11 C30 C29 100.0(3) .
C31 C30 C29 113.1(3) .
C11 C30 Cl4 113.1(3) .
C31 C30 Cl4 110.1(3) .
C29 C30 Cl4 110.6(3) .
C55 C31 C32 120.2(4) .
C55 C31 C30 118.1(4) .
C32 C31 C30 120.7(4) .
C58 C32 C31 120.1(4) .
C58 C32 C33 117.9(4) .
C31 C32 C33 120.9(4) .
C12 C33 C34 100.6(3) .
C12 C33 C32 109.2(3) .
C34 C33 C32 112.4(3) .
C12 C33 Cl5 113.0(3) .
C34 C33 Cl5 110.8(3) .
C32 C33 Cl5 110.6(3) .
C35 C34 C14 123.4(4) .
C35 C34 C33 122.1(4) .
C14 C34 C33 111.5(4) .
C34 C35 C59 122.1(4) .
C34 C35 C36 121.3(4) .
C59 C35 C36 112.4(4) .
C35 C36 C37 113.9(4) .
C35 C36 C61 99.8(3) .
C37 C36 C61 109.3(3) .
C35 C36 Cl6 111.1(3) .
C37 C36 Cl6 110.8(3) .
C61 C36 Cl6 111.6(3) .
C38 C37 C15 118.7(4) .
C38 C37 C36 116.2(4) .
C15 C37 C36 122.6(4) .
C37 C38 C39 121.4(4) .
C37 C38 C63 123.9(4) .
C39 C38 C63 109.2(4) .
C38 C39 C17 122.4(4) .
C38 C39 C40 109.1(4) .
C17 C39 C40 121.3(4) .
C41 C40 C64 122.2(4) .
C41 C40 C39 122.2(4) .
C64 C40 C39 108.6(4) .
C40 C41 C67 114.5(4) .
C40 C41 C42 118.4(4) .
C67 C41 C42 121.4(4) .
C43 C42 C41 116.6(4) .
C43 C42 C18 118.4(4) .
C41 C42 C18 119.5(4) .
C42 C43 C44 120.9(4) .
C42 C43 C69 121.4(4) .
C44 C43 C69 106.7(4) .
C20 C44 C45 119.9(4) .
C20 C44 C43 120.0(4) .
C45 C44 C43 109.9(4) .
C46 C45 C44 121.0(4) .
C46 C45 C70 122.2(4) .
C44 C45 C70 106.5(4) .
C45 C46 C47 116.6(4) .
C45 C46 C22 118.4(4) .
C47 C46 C22 119.0(4) .
C48 C47 C72 114.7(4) .
C48 C47 C46 119.2(4) .
C72 C47 C46 120.4(4) .
C47 C48 C49 123.0(4) .
C47 C48 C24 121.5(4) .
C49 C48 C24 107.9(4) .
C74 C49 C48 121.2(4) .
C74 C49 C50 123.6(4) .
C48 C49 C50 109.4(4) .
C51 C50 C49 113.0(4) .
C51 C50 C25 111.7(3) .
C49 C50 C25 102.5(4) .
C51 C50 Cl7 107.9(3) .
C49 C50 Cl7 109.8(3) .
C25 C50 Cl7 111.9(3) .
C76 C51 C52 120.0(4) .
C76 C51 C50 123.8(4) .
C52 C51 C50 115.0(4) .
C53 C52 C51 120.9(4) .
C53 C52 C27 111.5(3) .
C51 C52 C27 124.8(4) .
C52 C53 C78 120.5(4) .
C52 C53 C54 111.1(4) .
C78 C53 C54 125.3(4) .
C28 C54 C55 113.8(3) .
C28 C54 C53 100.6(3) .
C55 C54 C53 108.9(3) .
C28 C54 Cl8 111.0(3) .
C55 C54 Cl8 110.3(3) .
C53 C54 Cl8 111.9(3) .
C56 C55 C31 118.6(4) .
C56 C55 C54 117.9(4) .
C31 C55 C54 121.5(4) .
C55 C56 C57 121.8(4) .
C55 C56 C79 124.8(4) .
C57 C56 C79 110.5(4) .
C56 C57 C58 120.6(4) .
C56 C57 C81 111.7(3) .
C58 C57 C81 124.8(4) .
C32 C58 C57 118.7(4) .
C32 C58 C59 122.6(4) .
C57 C58 C59 116.9(4) .
C35 C59 C58 113.1(4) .
C35 C59 C60 99.9(3) .
C58 C59 C60 108.8(3) .
C35 C59 Cl9 112.3(3) .
C58 C59 Cl9 110.4(3) .
C60 C59 Cl9 111.9(3) .
C61 C60 C82 120.2(4) .
C61 C60 C59 111.5(4) .
C82 C60 C59 125.5(4) .
C60 C61 C62 121.2(4) .
C60 C61 C36 111.4(4) .
C62 C61 C36 124.3(4) .
C84 C62 C61 120.1(4) .
C84 C62 C63 123.6(4) .
C61 C62 C63 115.6(4) .
C62 C63 C64 112.1(3) .
C62 C63 C38 110.3(3) .
C64 C63 C38 102.0(4) .
C62 C63 Cl10 110.1(3) .
C64 C63 Cl10 108.9(3) .
C38 C63 Cl10 113.3(3) .
C65 C64 C40 121.8(4) .
C65 C64 C63 123.5(4) .
C40 C64 C63 109.2(4) .
C65 C64 Cl02 93.4(6) .
C40 C64 Cl02 100.2(6) .
C63 C64 Cl02 100.4(6) .
C64 C65 C66 115.1(4) .
C64 C65 C85 122.0(4) .
C66 C65 C85 120.4(4) .
C67 C66 C65 121.2(4) .
C67 C66 C88 109.8(4) .
C65 C66 C88 124.0(4) .
C66 C67 C41 122.2(4) .
C66 C67 C68 109.2(4) .
C41 C67 C68 119.9(4) .
C69 C68 C89 122.0(4) .
C69 C68 C67 119.2(4) .
C89 C68 C67 108.4(4) .
C68 C69 C70 119.1(4) .
C68 C69 C43 121.0(4) .
C70 C69 C43 107.6(4) .
C71 C70 C69 118.3(4) .
C71 C70 C45 120.1(4) .
C69 C70 C45 108.7(4) .
C70 C71 C72 119.3(4) .
C70 C71 C90 121.4(4) .
C72 C71 C90 109.0(4) .
C73 C72 C47 121.2(4) .
C73 C72 C71 109.5(4) .
C47 C72 C71 120.9(4) .
C74 C73 C72 122.1(4) .
C74 C73 C91 123.6(4) .
C72 C73 C91 109.2(4) .
C73 C74 C49 115.1(4) .
C73 C74 C75 121.1(4) .
C49 C74 C75 121.3(4) .
C74 C75 C93 109.9(3) .
C74 C75 C76 112.9(3) .
C93 C75 C76 109.2(3) .
C74 C75 Cl11 109.3(3) .
C93 C75 Cl11 108.1(3) .
C76 C75 Cl11 107.3(3) .
C51 C76 C77 118.2(4) .
C51 C76 C75 120.2(4) .
C77 C76 C75 121.1(4) .
C78 C77 C76 120.8(4) .
C78 C77 C95 118.4(4) .
C76 C77 C95 119.9(3) .
C53 C78 C77 119.5(4) .
C53 C78 C79 116.9(3) .
C77 C78 C79 122.1(4) .
C80 C79 C56 101.2(3) .
C80 C79 C78 112.2(3) .
C56 C79 C78 109.0(3) .
C80 C79 Cl12 111.2(3) .
C56 C79 Cl12 112.9(3) .
C78 C79 Cl12 110.1(3) .
C96 C80 C79 122.9(4) .
C96 C80 C81 121.8(4) .
C79 C80 C81 111.5(3) .
C80 C81 C82 112.6(3) .
C80 C81 C57 100.5(3) .
C82 C81 C57 108.9(3) .
C80 C81 Cl13 110.9(3) .
C82 C81 Cl13 111.3(3) .
C57 C81 Cl13 112.3(3) .
C60 C82 C83 119.7(4) .
C60 C82 C81 116.8(3) .
C83 C82 C81 121.8(4) .
C82 C83 C84 121.2(4) .
C82 C83 C97 118.3(4) .
C84 C83 C97 119.9(3) .
C62 C84 C83 117.7(4) .
C62 C84 C85 121.0(4) .
C83 C84 C85 120.8(3) .
C65 C85 C86 109.6(4) .
C65 C85 C84 111.9(3) .
C86 C85 C84 110.1(3) .
C65 C85 Cl14 108.0(3) .
C86 C85 Cl14 109.6(3) .
C84 C85 Cl14 107.6(3) .
C98 C86 C87 116.2(4) .
C98 C86 C85 118.5(4) .
C87 C86 C85 124.7(4) .
C92 C87 C86 120.5(4) .
C92 C87 C88 120.7(4) .
C86 C87 C88 118.4(4) .
C89 C88 C66 102.7(3) .
C89 C88 C87 112.4(4) .
C66 C88 C87 109.0(3) .
C89 C88 Cl15 111.9(3) .
C66 C88 Cl15 113.0(3) .
C87 C88 Cl15 107.8(3) .
C90 C89 C68 119.6(4) .
C90 C89 C88 122.4(4) .
C68 C89 C88 109.4(4) .
C89 C90 C71 119.6(4) .
C89 C90 C91 122.8(4) .
C71 C90 C91 108.9(4) .
C90 C91 C73 103.0(4) .
C90 C91 C92 111.7(3) .
C73 C91 C92 109.4(3) .
C90 C91 Cl16 111.6(3) .
C73 C91 Cl16 113.2(3) .
C92 C91 Cl16 107.9(3) .
C87 C92 C93 121.2(4) .
C87 C92 C91 121.1(4) .
C93 C92 C91 117.4(4) .
C94 C93 C92 115.8(4) .
C94 C93 C75 119.1(4) .
C92 C93 C75 124.5(4) .
C93 C94 C98 121.7(4) .
C93 C94 C95 123.8(4) .
C98 C94 C95 112.1(4) .
C94 C95 C77 110.4(4) .
C94 C95 C96 100.5(3) .
C77 C95 C96 112.8(3) .
C94 C95 Cl17 113.4(3) .
C77 C95 Cl17 109.2(3) .
C96 C95 Cl17 110.4(3) .
C80 C96 C97 123.0(4) .
C80 C96 C95 122.2(4) .
C97 C96 C95 112.0(3) .
C96 C97 C83 113.0(3) .
C96 C97 C98 101.2(3) .
C83 C97 C98 110.1(3) .
C96 C97 Cl18 111.6(3) .
C83 C97 Cl18 109.4(3) .
C98 C97 Cl18 111.3(3) .
C86 C98 C94 122.3(4) .
C86 C98 C97 124.2(4) .
C94 C98 C97 111.2(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C9 1.835(4) .
Cl2 C14 1.843(4) .
Cl3 C27 1.818(4) .
Cl4 C30 1.815(4) .
Cl5 C33 1.819(4) .
Cl6 C36 1.824(4) .
Cl7 C50 1.847(4) .
Cl8 C54 1.827(4) .
Cl9 C59 1.821(4) .
Cl10 C63 1.815(4) .
Cl10 Cl02 2.469(18) .
Cl11 C75 1.833(4) .
Cl12 C79 1.813(4) .
Cl13 C81 1.812(5) .
Cl14 C85 1.844(4) .
Cl15 C88 1.822(4) .
Cl16 C91 1.819(4) .
Cl17 C95 1.819(4) .
Cl18 C97 1.825(4) .
Cl01 C21 2.124(16) .
Cl02 Cl02 1.67(4) 2_666
Cl02 C64 2.010(19) .
C1 C10 1.410(6) .
C1 C2 1.430(6) .
C1 C6 1.457(6) .
C2 C13 1.397(6) .
C2 C3 1.456(6) .
C3 C4 1.387(6) .
C3 C16 1.467(6) .
C4 C19 1.425(6) .
C4 C5 1.455(6) .
C5 C6 1.368(6) .
C5 C21 1.447(5) .
C6 C7 1.458(6) .
C7 C8 1.418(6) .
C7 C23 1.443(5) .
C8 C26 1.403(6) .
C8 C9 1.518(5) .
C9 C10 1.492(6) .
C9 C29 1.513(6) .
C10 C11 1.373(6) .
C11 C12 1.379(6) .
C11 C30 1.506(6) .
C12 C13 1.387(6) .
C12 C33 1.505(7) .
C13 C14 1.496(6) .
C14 C15 1.508(6) .
C14 C34 1.508(6) .
C15 C37 1.398(6) .
C15 C16 1.433(6) .
C16 C17 1.446(6) .
C17 C39 1.412(6) .
C17 C18 1.459(6) .
C18 C19 1.394(6) .
C18 C42 1.470(6) .
C19 C20 1.439(6) .
C20 C44 1.367(6) .
C20 C21 1.428(6) .
C21 C22 1.398(6) .
C22 C46 1.464(6) .
C22 C23 1.466(6) .
C23 C24 1.412(6) .
C24 C25 1.384(6) .
C24 C48 1.455(6) .
C25 C26 1.387(6) .
C25 C50 1.516(6) .
C26 C27 1.500(6) .
C27 C28 1.510(5) .
C27 C52 1.524(6) .
C28 C29 1.328(6) .
C28 C54 1.479(7) .
C29 C30 1.521(6) .
C30 C31 1.520(6) .
C31 C55 1.411(5) .
C31 C32 1.418(6) .
C32 C58 1.405(6) .
C32 C33 1.527(6) .
C33 C34 1.516(6) .
C34 C35 1.328(6) .
C35 C59 1.496(6) .
C35 C36 1.502(6) .
C36 C37 1.509(7) .
C36 C61 1.530(6) .
C37 C38 1.385(6) .
C38 C39 1.389(7) .
C38 C63 1.532(6) .
C39 C40 1.448(6) .
C40 C41 1.393(6) .
C40 C64 1.402(7) .
C41 C67 1.415(6) .
C41 C42 1.447(6) .
C42 C43 1.406(6) .
C43 C44 1.437(6) .
C43 C69 1.455(6) .
C44 C45 1.431(6) .
C45 C46 1.404(6) .
C45 C70 1.448(6) .
C46 C47 1.461(6) .
C47 C48 1.390(6) .
C47 C72 1.416(6) .
C48 C49 1.404(6) .
C49 C74 1.400(6) .
C49 C50 1.490(6) .
C50 C51 1.477(7) .
C51 C76 1.403(6) .
C51 C52 1.407(6) .
C52 C53 1.371(6) .
C53 C78 1.389(6) .
C53 C54 1.526(5) .
C54 C55 1.515(6) .
C55 C56 1.385(6) .
C56 C57 1.388(6) .
C56 C79 1.520(5) .
C57 C58 1.405(6) .
C57 C81 1.518(6) .
C58 C59 1.505(6) .
C59 C60 1.529(5) .
C60 C61 1.374(6) .
C60 C82 1.382(6) .
C61 C62 1.403(6) .
C62 C84 1.403(6) .
C62 C63 1.493(6) .
C63 C64 1.504(6) .
C64 C65 1.389(6) .
C65 C66 1.409(6) .
C65 C85 1.524(6) .
C66 C67 1.397(7) .
C66 C88 1.513(6) .
C67 C68 1.446(6) .
C68 C69 1.365(7) .
C68 C89 1.422(6) .
C69 C70 1.442(6) .
C70 C71 1.386(6) .
C71 C72 1.426(6) .
C71 C90 1.430(7) .
C72 C73 1.412(6) .
C73 C74 1.399(6) .
C73 C91 1.515(6) .
C74 C75 1.508(7) .
C75 C93 1.547(6) .
C75 C76 1.555(5) .
C76 C77 1.418(6) .
C77 C78 1.401(5) .
C77 C95 1.503(6) .
C78 C79 1.521(6) .
C79 C80 1.498(6) .
C80 C96 1.302(6) .
C80 C81 1.503(5) .
C81 C82 1.515(6) .
C82 C83 1.398(5) .
C83 C84 1.419(6) .
C83 C97 1.504(5) .
C84 C85 1.555(5) .
C85 C86 1.538(6) .
C86 C98 1.379(6) .
C86 C87 1.408(6) .
C87 C92 1.406(6) .
C87 C88 1.523(6) .
C88 C89 1.503(7) .
C89 C90 1.355(6) .
C90 C91 1.505(6) .
C91 C92 1.532(6) .
C92 C93 1.416(6) .
C93 C94 1.381(6) .
C94 C98 1.391(6) .
C94 C95 1.501(6) .
C95 C96 1.522(6) .
C96 C97 1.498(6) .
C97 C98 1.510(6) .
