#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:25:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179411 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/08/4330893.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_4330893
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
;
 Skeletal Transformation of Isolated Pentagon Rule (IPR) Fullerene C82
 into Non-IPR C82Cl28 with Notably Low Activation Barriers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11226
_journal_page_last               11228
_journal_paper_doi               10.1021/ic301650j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C82 Cl28.56'
_chemical_formula_weight         1997.24
_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                93.240(10)
_cell_angle_beta                 103.040(10)
_cell_angle_gamma                113.740(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4030(10)
_cell_length_b                   14.0050(10)
_cell_length_c                   20.0160(10)
_cell_measurement_reflns_used    25000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     3304.5(5)
_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 0.868
_diffrn_measured_fraction_theta_max 0.748
_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     0.88560
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46076
_diffrn_reflns_theta_full        31.77
_diffrn_reflns_theta_max         36.84
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_description       plate
_exptl_crystal_F_000             1955
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         12825
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+19.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                11292
_reflns_number_total             12825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301650j_si_002.cif
_cod_data_source_block           c8284sbi
_cod_original_cell_volume        3304.5(4)
_cod_database_code               4330893
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 0.82129(8) 0.53547(8) 0.06918(5) 0.0234(2) Uani 1 1 d .
Cl2 Cl 0.65902(8) 0.27553(8) 0.00635(5) 0.0227(2) Uani 1 1 d .
Cl3 Cl 0.98517(10) 0.66860(11) 0.28974(7) 0.0282(4) Uani 0.811(5) 1 d P
Cl3A Cl 0.9713(7) 0.6995(8) 0.4027(8) 0.092(4) Uani 0.189(5) 1 d PU
Cl4 Cl 0.84427(9) 0.74620(9) 0.13233(6) 0.0304(2) Uani 1 1 d .
Cl5 Cl 0.65481(8) 0.07112(8) 0.12595(5) 0.0219(2) Uani 1 1 d .
Cl6 Cl 0.79525(9) 0.15167(9) 0.31540(6) 0.0336(3) Uani 1 1 d .
Cl7 Cl 0.95161(13) 0.45401(14) 0.40737(8) 0.0332(5) Uani 0.709(5) 1 d P
Cl8 Cl 0.82901(11) 0.80077(10) 0.40919(6) 0.0364(3) Uani 1 1 d .
Cl9 Cl 0.73598(10) 0.88601(9) 0.24324(6) 0.0325(2) Uani 1 1 d .
Cl10 Cl 0.30189(8) -0.06688(8) 0.05109(5) 0.0230(2) Uani 1 1 d .
Cl11 Cl 0.63436(12) 0.07020(11) 0.42926(6) 0.0315(4) Uani 0.851(5) 1 d P
Cl12 Cl 0.53775(13) 0.15208(14) 0.51905(8) 0.0318(4) Uani 0.851(5) 1 d PD
Cl1A Cl 0.5530(18) 0.1235(17) 0.4969(9) 0.100(7) Uani 0.149(5) 1 d PD
Cl13 Cl 0.54848(15) 0.37190(12) 0.53426(6) 0.0320(5) Uani 0.871(6) 1 d PD
Cl1B Cl 0.6065(18) 0.2221(14) 0.5334(8) 0.104(8) Uani 0.129(6) 1 d PDU
Cl14 Cl 0.78685(12) 0.40204(12) 0.53444(6) 0.0297(5) Uani 0.800(5) 1 d P
Cl1C Cl 0.6117(13) 0.399(2) 0.5432(8) 0.156(10) Uani 0.200(5) 1 d PD
Cl15 Cl 0.77507(11) 0.61045(10) 0.51285(6) 0.0383(3) Uani 1 1 d .
Cl16 Cl 0.58203(10) 0.83428(9) 0.34556(5) 0.0283(2) Uani 1 1 d .
Cl17 Cl 0.45619(9) 0.83458(8) 0.19244(5) 0.0266(2) Uani 1 1 d .
Cl18 Cl 0.28562(9) 0.72240(8) 0.27606(5) 0.0256(2) Uani 1 1 d .
Cl19 Cl 0.17454(9) 0.65477(8) 0.10961(5) 0.0240(2) Uani 1 1 d .
Cl20 Cl 0.03578(9) 0.49361(9) 0.20411(5) 0.0278(2) Uani 1 1 d .
Cl21 Cl -0.00143(8) 0.38564(8) 0.04721(5) 0.0252(2) Uani 1 1 d .
Cl22 Cl -0.07536(8) 0.22275(9) 0.14436(6) 0.0287(2) Uani 1 1 d .
Cl23 Cl -0.02091(8) 0.12327(9) 0.01764(5) 0.0277(2) Uani 1 1 d .
Cl24 Cl -0.04118(8) -0.00122(9) 0.14115(6) 0.0299(2) Uani 1 1 d .
Cl25 Cl 0.13960(8) -0.13087(8) 0.19285(6) 0.0274(2) Uani 1 1 d .
Cl26 Cl 0.08395(9) -0.01358(9) 0.30757(6) 0.0304(2) Uani 1 1 d .
Cl27 Cl 0.28931(9) -0.05566(8) 0.37915(6) 0.0287(2) Uani 1 1 d .
Cl28 Cl 0.30473(10) 0.14717(10) 0.46307(6) 0.0339(3) Uani 1 1 d .
Cl29 Cl 0.3154(16) 0.1541(14) -0.0548(8) 0.068(4) Uani 0.116(2) 1 d P
Cl30 Cl 0.8317(7) 0.2434(7) 0.4493(3) 0.047(2) Uani 0.175(3) 1 d P
Cl31 Cl 0.9144(12) 0.2176(13) 0.5156(8) 0.097(4) Uani 0.177(3) 1 d P
Cl32 Cl 0.8922(9) 0.0648(11) 0.4880(6) 0.058(4) Uani 0.177(3) 1 d P
Cl33 Cl 0.8917(10) 0.0648(8) 0.4580(6) 0.046(3) Uani 0.177(3) 1 d P
Cl34 Cl 0.9879(7) 0.0791(7) 0.4255(4) 0.052(2) Uani 0.177(3) 1 d P
C1 C 0.7459(3) 0.4506(3) 0.1751(2) 0.0187(8) Uani 1 1 d .
C2 C 0.7292(3) 0.5236(3) 0.1243(2) 0.0195(7) Uani 1 1 d .
C3 C 0.6038(3) 0.4695(3) 0.08254(18) 0.0169(7) Uani 1 1 d .
C4 C 0.5408(3) 0.3637(3) 0.06370(18) 0.0157(7) Uani 1 1 d .
C5 C 0.6025(3) 0.2938(3) 0.07853(19) 0.0168(7) Uani 1 1 d .
C6 C 0.6920(3) 0.3426(3) 0.14769(18) 0.0162(7) Uani 1 1 d .
C7 C 0.6855(3) 0.2666(3) 0.19002(19) 0.0187(8) Uani 1 1 d .
C8 C 0.7298(3) 0.2966(3) 0.2622(2) 0.0190(8) Uani 1 1 d .
C9 C 0.7809(3) 0.4030(3) 0.2902(2) 0.0214(8) Uani 1 1 d .
C10 C 0.7920(3) 0.4819(3) 0.2471(2) 0.0206(8) Uani 1 1 d .
C11 C 0.8313(4) 0.5954(4) 0.2791(2) 0.0263(9) Uani 1 1 d .
C12 C 0.7717(3) 0.6502(3) 0.2364(2) 0.0212(8) Uani 1 1 d .
C13 C 0.7436(3) 0.6350(3) 0.1586(2) 0.0211(8) Uani 1 1 d .
C14 C 0.6276(3) 0.6315(3) 0.13427(19) 0.0190(8) Uani 1 1 d .
C15 C 0.5514(3) 0.5378(3) 0.09022(19) 0.0173(7) Uani 1 1 d .
C16 C 0.4327(3) 0.4988(3) 0.08050(18) 0.0167(7) Uani 1 1 d .
C17 C 0.3647(3) 0.3877(3) 0.06093(17) 0.0157(7) Uani 1 1 d .
C18 C 0.4190(3) 0.3205(3) 0.05061(17) 0.0170(7) Uani 1 1 d .
C19 C 0.3582(3) 0.2123(3) 0.05157(19) 0.0193(8) Uani 1 1 d .
C20 C 0.4183(3) 0.1482(3) 0.07540(18) 0.0170(7) Uani 1 1 d .
C21 C 0.5306(3) 0.1873(3) 0.09314(18) 0.0164(7) Uani 1 1 d .
C22 C 0.5957(3) 0.1581(3) 0.15364(18) 0.0164(7) Uani 1 1 d .
C23 C 0.5233(3) 0.1072(3) 0.20084(19) 0.0177(7) Uani 1 1 d .
C24 C 0.5753(3) 0.1300(3) 0.2713(2) 0.0200(8) Uani 1 1 d .
C25 C 0.6952(3) 0.2104(3) 0.30528(19) 0.0203(8) Uani 1 1 d .
C26 C 0.6805(4) 0.2475(4) 0.3736(2) 0.0278(9) Uani 1 1 d .
C27 C 0.7245(4) 0.3508(4) 0.3982(2) 0.0249(9) Uani 1 1 d .
C28 C 0.8011(4) 0.4331(4) 0.3670(2) 0.0307(10) Uani 1 1 d .
C29 C 0.7902(4) 0.5302(4) 0.3873(2) 0.0267(9) Uani 1 1 d .
C30 C 0.8075(4) 0.6079(4) 0.3481(2) 0.0281(9) Uani 1 1 d .
C31 C 0.7472(4) 0.6803(4) 0.3477(2) 0.0261(9) Uani 1 1 d .
C32 C 0.7307(4) 0.7001(3) 0.2746(2) 0.0247(8) Uani 1 1 d .
C33 C 0.6525(4) 0.7486(3) 0.2438(2) 0.0240(8) Uani 1 1 d .
C34 C 0.5886(3) 0.6875(3) 0.1726(2) 0.0205(8) Uani 1 1 d .
C35 C 0.4722(3) 0.6556(3) 0.15935(19) 0.0194(8) Uani 1 1 d .
C36 C 0.3935(3) 0.5654(3) 0.11248(18) 0.0174(7) Uani 1 1 d .
C37 C 0.2791(3) 0.5213(3) 0.11410(18) 0.0183(8) Uani 1 1 d .
C38 C 0.2136(3) 0.4166(3) 0.09519(19) 0.0184(8) Uani 1 1 d .
C39 C 0.2528(3) 0.3433(3) 0.07120(17) 0.0165(7) Uani 1 1 d .
C40 C 0.1979(3) 0.2354(3) 0.07490(19) 0.0181(7) Uani 1 1 d .
C41 C 0.2536(3) 0.1726(3) 0.06699(18) 0.0173(7) Uani 1 1 d .
C42 C 0.2421(3) 0.0825(3) 0.10315(19) 0.0183(7) Uani 1 1 d .
C43 C 0.3430(3) 0.0579(3) 0.10456(19) 0.0176(7) Uani 1 1 d .
C44 C 0.4043(3) 0.0608(3) 0.17795(19) 0.0171(7) Uani 1 1 d .
C45 C 0.3422(3) 0.0397(3) 0.2269(2) 0.0194(8) Uani 1 1 d .
C46 C 0.3960(3) 0.0651(3) 0.2970(2) 0.0214(8) Uani 1 1 d .
C47 C 0.5117(3) 0.1094(3) 0.3195(2) 0.0221(8) Uani 1 1 d .
C48 C 0.5826(4) 0.1643(4) 0.3914(2) 0.0297(9) Uani 1 1 d .
C49 C 0.5209(4) 0.2007(4) 0.4391(2) 0.0272(9) Uani 1 1 d .
C50 C 0.5680(4) 0.3274(4) 0.4539(2) 0.0249(9) Uani 1 1 d .
C51 C 0.6900(4) 0.3962(4) 0.4522(2) 0.0324(10) Uani 1 1 d .
C52 C 0.7136(4) 0.5130(4) 0.4347(2) 0.0277(9) Uani 1 1 d .
C53 C 0.6124(4) 0.5283(4) 0.3922(2) 0.0245(8) Uani 1 1 d .
C54 C 0.6295(4) 0.6158(3) 0.3565(2) 0.0241(8) Uani 1 1 d .
C55 C 0.5364(4) 0.6300(3) 0.31668(19) 0.0215(8) Uani 1 1 d .
C56 C 0.5526(4) 0.7275(3) 0.2801(2) 0.0224(8) Uani 1 1 d .
C57 C 0.4475(4) 0.7099(3) 0.2162(2) 0.0206(8) Uani 1 1 d .
C58 C 0.3289(3) 0.6433(3) 0.2261(2) 0.0204(8) Uani 1 1 d .
C59 C 0.2336(3) 0.5784(3) 0.15700(19) 0.0199(8) Uani 1 1 d .
C60 C 0.1470(3) 0.4778(3) 0.1787(2) 0.0211(8) Uani 1 1 d .
C61 C 0.1066(3) 0.3833(3) 0.1178(2) 0.0208(8) Uani 1 1 d .
C62 C 0.0686(3) 0.2721(3) 0.1407(2) 0.0216(8) Uani 1 1 d .
C63 C 0.0880(3) 0.1863(3) 0.0969(2) 0.0216(8) Uani 1 1 d .
C64 C 0.0961(3) 0.1057(3) 0.1508(2) 0.0216(8) Uani 1 1 d .
C65 C 0.1806(3) 0.0592(3) 0.1495(2) 0.0203(8) Uani 1 1 d .
C66 C 0.2168(3) 0.0108(3) 0.2119(2) 0.0214(8) Uani 1 1 d .
C67 C 0.2127(3) 0.0601(3) 0.2857(2) 0.0225(8) Uani 1 1 d .
C68 C 0.3218(3) 0.0635(3) 0.3420(2) 0.0226(8) Uani 1 1 d .
C69 C 0.3857(4) 0.1622(4) 0.4008(2) 0.0252(9) Uani 1 1 d .
C70 C 0.3900(4) 0.2593(3) 0.3722(2) 0.0219(8) Uani 1 1 d .
C71 C 0.4859(4) 0.3462(3) 0.3999(2) 0.0235(8) Uani 1 1 d .
C72 C 0.5047(4) 0.4463(3) 0.37794(19) 0.0224(8) Uani 1 1 d .
C73 C 0.4108(3) 0.4542(3) 0.33395(19) 0.0201(8) Uani 1 1 d .
C74 C 0.4271(4) 0.5512(3) 0.30765(19) 0.0199(8) Uani 1 1 d .
C75 C 0.3290(3) 0.5529(3) 0.26303(18) 0.0188(8) Uani 1 1 d .
C76 C 0.2297(3) 0.4670(3) 0.23920(19) 0.0200(8) Uani 1 1 d .
C77 C 0.2189(3) 0.3673(3) 0.25596(19) 0.0190(8) Uani 1 1 d .
C78 C 0.1408(3) 0.2752(3) 0.2110(2) 0.0215(8) Uani 1 1 d .
C79 C 0.1436(3) 0.1783(3) 0.2181(2) 0.0205(8) Uani 1 1 d .
C80 C 0.2174(3) 0.1693(3) 0.2776(2) 0.0204(8) Uani 1 1 d .
C81 C 0.2988(3) 0.2604(3) 0.3204(2) 0.0207(8) Uani 1 1 d .
C82 C 0.3075(3) 0.3624(3) 0.30703(19) 0.0198(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
_geom_angle_site_symmetry_3
C11 Cl3 Cl3A 77.7(3) . .
Cl31 Cl3A C30 153.0(10) 2_766 .
Cl31 Cl3A Cl3 129.8(7) 2_766 .
C30 Cl3A Cl3 77.1(5) . .
C48 Cl11 Cl1A 68.8(4) . .
Cl1A Cl12 Cl1B 103(2) . .
Cl1A Cl12 C49 74.5(14) . .
Cl1B Cl12 C49 81.5(10) . .
Cl12 Cl1A Cl1B 47.0(17) . .
Cl12 Cl1A C49 82.6(13) . .
Cl1B Cl1A C49 75.7(12) . .
Cl12 Cl1A Cl11 166(3) . .
Cl1B Cl1A Cl11 119.6(16) . .
C49 Cl1A Cl11 92.0(7) . .
Cl1C Cl13 C50 81.2(15) . .
Cl12 Cl1B Cl1A 30.4(9) . .
Cl12 Cl1B C49 67.0(9) . .
Cl1A Cl1B C49 61.2(9) . .
Cl12 Cl1B Cl1C 127.8(19) . .
Cl1A Cl1B Cl1C 145.2(16) . .
C49 Cl1B Cl1C 86.2(9) . .
C51 Cl14 Cl1C 64.9(4) . .
Cl13 Cl1C C50 75.2(13) . .
Cl13 Cl1C Cl14 150(2) . .
C50 Cl1C Cl14 79.8(8) . .
Cl13 Cl1C Cl1B 86(2) . .
C50 Cl1C Cl1B 64.3(9) . .
Cl14 Cl1C Cl1B 67.9(8) . .
Cl30 Cl31 Cl3A 134.4(10) . 2_766
Cl30 Cl31 Cl32 106.8(8) . .
Cl3A Cl31 Cl32 118.2(8) 2_766 .
Cl30 Cl31 Cl33 95.1(7) . .
Cl3A Cl31 Cl33 127.5(8) 2_766 .
Cl32 Cl31 Cl33 15.2(3) . .
Cl33 Cl32 Cl34 37.9(16) . .
Cl33 Cl32 Cl31 100(2) . .
Cl34 Cl32 Cl31 103.5(8) . .
Cl32 Cl33 Cl34 128(2) . .
Cl32 Cl33 Cl31 65(2) . .
Cl34 Cl33 Cl31 112.2(8) . .
Cl33 Cl34 Cl32 14.0(5) . .
C6 C1 C10 118.9(3) . .
C6 C1 C2 115.4(3) . .
C10 C1 C2 124.7(4) . .
C1 C2 C3 106.1(3) . .
C1 C2 C13 115.6(3) . .
C3 C2 C13 103.4(3) . .
C1 C2 Cl1 107.5(2) . .
C3 C2 Cl1 111.5(3) . .
C13 C2 Cl1 112.7(3) . .
C4 C3 C15 120.4(3) . .
C4 C3 C2 125.5(3) . .
C15 C3 C2 109.8(3) . .
C3 C4 C18 119.7(3) . .
C3 C4 C5 116.9(3) . .
C18 C4 C5 120.8(3) . .
C21 C5 C4 113.7(3) . .
C21 C5 C6 101.6(3) . .
C4 C5 C6 107.9(3) . .
C21 C5 Cl2 109.1(2) . .
C4 C5 Cl2 110.6(2) . .
C6 C5 Cl2 113.8(2) . .
C7 C6 C1 121.5(3) . .
C7 C6 C5 110.3(3) . .
C1 C6 C5 124.9(3) . .
C6 C7 C8 120.2(4) . .
C6 C7 C22 111.8(3) . .
C8 C7 C22 124.7(3) . .
C9 C8 C7 119.0(3) . .
C9 C8 C25 122.9(4) . .
C7 C8 C25 116.6(4) . .
C8 C9 C10 121.3(4) . .
C8 C9 C28 118.2(4) . .
C10 C9 C28 119.1(4) . .
C1 C10 C9 119.1(4) . .
C1 C10 C11 119.8(3) . .
C9 C10 C11 120.0(4) . .
C12 C11 C30 102.9(3) . .
C12 C11 C10 112.7(4) . .
C30 C11 C10 113.8(4) . .
C12 C11 Cl3 108.4(3) . .
C30 C11 Cl3 109.1(3) . .
C10 C11 Cl3 109.6(3) . .
C32 C12 C11 111.9(4) . .
C32 C12 C13 124.0(4) . .
C11 C12 C13 123.2(3) . .
C12 C13 C14 105.9(3) . .
C12 C13 C2 113.5(3) . .
C14 C13 C2 104.0(3) . .
C12 C13 Cl4 109.3(3) . .
C14 C13 Cl4 109.7(3) . .
C2 C13 Cl4 113.9(2) . .
C34 C14 C15 119.9(4) . .
C34 C14 C13 122.5(4) . .
C15 C14 C13 111.9(3) . .
C14 C15 C3 110.8(3) . .
C14 C15 C16 122.0(3) . .
C3 C15 C16 121.9(4) . .
C15 C16 C17 118.6(3) . .
C15 C16 C36 117.0(4) . .
C17 C16 C36 121.0(3) . .
C16 C17 C18 118.5(3) . .
C16 C17 C39 119.1(3) . .
C18 C17 C39 120.0(3) . .
C19 C18 C17 116.8(3) . .
C19 C18 C4 119.0(3) . .
C17 C18 C4 120.7(4) . .
C41 C19 C18 122.0(3) . .
C41 C19 C20 109.5(3) . .
C18 C19 C20 120.2(3) . .
C41 C19 Cl29 103.3(6) . .
C18 C19 Cl29 99.2(5) . .
C20 C19 Cl29 96.1(5) . .
C21 C20 C19 122.2(4) . .
C21 C20 C43 124.1(3) . .
C19 C20 C43 108.8(3) . .
C20 C21 C5 121.6(3) . .
C20 C21 C22 122.2(3) . .
C5 C21 C22 110.8(3) . .
C21 C22 C23 111.5(3) . .
C21 C22 C7 100.6(3) . .
C23 C22 C7 109.8(3) . .
C21 C22 Cl5 112.3(2) . .
C23 C22 Cl5 109.6(2) . .
C7 C22 Cl5 112.9(2) . .
C24 C23 C44 119.0(3) . .
C24 C23 C22 117.3(3) . .
C44 C23 C22 122.0(3) . .
C23 C24 C47 121.0(4) . .
C23 C24 C25 125.1(3) . .
C47 C24 C25 110.4(3) . .
C8 C25 C24 110.0(3) . .
C8 C25 C26 113.1(3) . .
C24 C25 C26 99.6(3) . .
C8 C25 Cl6 108.3(2) . .
C24 C25 Cl6 112.1(3) . .
C26 C25 Cl6 113.7(3) . .
C27 C26 C48 124.9(4) . .
C27 C26 C25 120.0(4) . .
C48 C26 C25 111.2(4) . .
C26 C27 C51 123.9(4) . .
C26 C27 C28 123.2(4) . .
C51 C27 C28 112.3(4) . .
C29 C28 C27 105.4(4) . .
C29 C28 C9 115.0(3) . .
C27 C28 C9 113.8(4) . .
C29 C28 Cl7 108.5(3) . .
C27 C28 Cl7 108.7(3) . .
C9 C28 Cl7 105.2(3) . .
C30 C29 C28 122.0(4) . .
C30 C29 C52 121.6(4) . .
C28 C29 C52 111.6(4) . .
C29 C30 C11 121.0(4) . .
C29 C30 C31 121.7(4) . .
C11 C30 C31 110.0(3) . .
C29 C30 Cl3A 96.0(4) . .
C11 C30 Cl3A 96.1(5) . .
C31 C30 Cl3A 105.3(4) . .
C32 C31 C54 106.7(3) . .
C32 C31 C30 101.9(3) . .
C54 C31 C30 108.1(4) . .
C32 C31 Cl8 112.0(3) . .
C54 C31 Cl8 114.2(3) . .
C30 C31 Cl8 113.0(3) . .
C12 C32 C31 112.8(4) . .
C12 C32 C33 123.7(4) . .
C31 C32 C33 122.0(3) . .
C34 C33 C32 106.5(3) . .
C34 C33 C56 101.6(3) . .
C32 C33 C56 113.1(3) . .
C34 C33 Cl9 112.6(3) . .
C32 C33 Cl9 108.7(3) . .
C56 C33 Cl9 114.0(3) . .
C14 C34 C35 118.8(4) . .
C14 C34 C33 123.8(4) . .
C35 C34 C33 112.8(3) . .
C36 C35 C34 122.5(3) . .
C36 C35 C57 125.1(4) . .
C34 C35 C57 109.9(4) . .
C35 C36 C37 119.9(3) . .
C35 C36 C16 118.9(3) . .
C37 C36 C16 117.8(4) . .
C38 C37 C36 121.1(3) . .
C38 C37 C59 114.0(3) . .
C36 C37 C59 122.2(4) . .
C37 C38 C39 123.3(3) . .
C37 C38 C61 111.9(3) . .
C39 C38 C61 123.3(4) . .
C40 C39 C38 120.4(3) . .
C40 C39 C17 120.9(3) . .
C38 C39 C17 116.7(3) . .
C41 C40 C39 117.9(3) . .
C41 C40 C63 117.8(3) . .
C39 C40 C63 123.7(3) . .
C40 C41 C19 122.0(4) . .
C40 C41 C42 122.9(3) . .
C19 C41 C42 109.4(3) . .
C65 C42 C41 121.2(3) . .
C65 C42 C43 125.0(3) . .
C41 C42 C43 108.5(3) . .
C44 C43 C20 109.1(3) . .
C44 C43 C42 110.7(3) . .
C20 C43 C42 103.2(3) . .
C44 C43 Cl10 111.2(2) . .
C20 C43 Cl10 110.6(3) . .
C42 C43 Cl10 111.7(3) . .
C45 C44 C23 119.2(3) . .
C45 C44 C43 117.6(3) . .
C23 C44 C43 121.4(3) . .
C46 C45 C44 120.8(4) . .
C46 C45 C66 112.5(3) . .
C44 C45 C66 125.4(3) . .
C47 C46 C45 120.2(3) . .
C47 C46 C68 124.0(4) . .
C45 C46 C68 114.4(3) . .
C46 C47 C24 119.8(4) . .
C46 C47 C48 126.4(3) . .
C24 C47 C48 112.1(4) . .
C26 C48 C47 99.1(3) . .
C26 C48 C49 118.2(4) . .
C47 C48 C49 115.7(4) . .
C26 C48 Cl11 106.2(3) . .
C47 C48 Cl11 104.9(3) . .
C49 C48 Cl11 111.3(3) . .
C48 C49 C50 111.7(3) . .
C48 C49 C69 112.2(4) . .
C50 C49 C69 102.6(3) . .
C48 C49 Cl1A 87.9(6) . .
C50 C49 Cl1A 125.9(8) . .
C69 C49 Cl1A 116.0(8) . .
C48 C49 Cl12 110.1(3) . .
C50 C49 Cl12 109.9(3) . .
C69 C49 Cl12 110.1(3) . .
Cl1A C49 Cl12 22.9(5) . .
C48 C49 Cl1B 107.5(8) . .
C50 C49 Cl1B 82.9(6) . .
C69 C49 Cl1B 133.9(7) . .
Cl1A C49 Cl1B 43.0(9) . .
Cl12 C49 Cl1B 31.4(5) . .
C71 C50 C51 110.8(3) . .
C71 C50 C49 102.3(4) . .
C51 C50 C49 119.1(3) . .
C71 C50 Cl13 103.8(3) . .
C51 C50 Cl13 108.3(3) . .
C49 C50 Cl13 111.5(3) . .
C71 C50 Cl1C 118.7(8) . .
C51 C50 Cl1C 85.4(6) . .
C49 C50 Cl1C 120.8(9) . .
Cl13 C50 Cl1C 23.6(5) . .
C27 C51 C50 112.8(4) . .
C27 C51 C52 103.2(4) . .
C50 C51 C52 115.3(3) . .
C27 C51 Cl14 105.2(3) . .
C50 C51 Cl14 108.7(3) . .
C52 C51 Cl14 111.2(3) . .
C29 C52 C53 104.1(3) . .
C29 C52 C51 103.8(3) . .
C53 C52 C51 117.0(4) . .
C29 C52 Cl15 113.5(3) . .
C53 C52 Cl15 106.9(3) . .
C51 C52 Cl15 111.5(3) . .
C72 C53 C54 119.2(4) . .
C72 C53 C52 119.2(4) . .
C54 C53 C52 120.5(4) . .
C55 C54 C53 120.8(4) . .
C55 C54 C31 118.9(4) . .
C53 C54 C31 118.9(3) . .
C74 C55 C54 118.8(4) . .
C74 C55 C56 119.3(3) . .
C54 C55 C56 121.9(4) . .
C55 C56 C57 114.1(3) . .
C55 C56 C33 108.7(3) . .
C57 C56 C33 102.7(3) . .
C55 C56 Cl16 106.5(3) . .
C57 C56 Cl16 111.8(3) . .
C33 C56 Cl16 113.3(3) . .
C35 C57 C58 112.2(4) . .
C35 C57 C56 100.6(3) . .
C58 C57 C56 115.5(3) . .
C35 C57 Cl17 107.0(2) . .
C58 C57 Cl17 110.3(2) . .
C56 C57 Cl17 110.7(3) . .
C75 C58 C57 111.0(3) . .
C75 C58 C59 99.0(3) . .
C57 C58 C59 115.1(3) . .
C75 C58 Cl18 108.2(2) . .
C57 C58 Cl18 111.1(3) . .
C59 C58 Cl18 111.7(2) . .
C37 C59 C58 109.1(3) . .
C37 C59 C60 97.6(3) . .
C58 C59 C60 105.9(3) . .
C37 C59 Cl19 113.2(2) . .
C58 C59 Cl19 113.8(3) . .
C60 C59 Cl19 115.9(3) . .
C76 C60 C61 109.3(3) . .
C76 C60 C59 97.7(3) . .
C61 C60 C59 106.4(3) . .
C76 C60 Cl20 111.9(2) . .
C61 C60 Cl20 114.4(3) . .
C59 C60 Cl20 115.7(3) . .
C38 C61 C62 113.1(3) . .
C38 C61 C60 98.8(3) . .
C62 C61 C60 114.2(3) . .
C38 C61 Cl21 107.8(2) . .
C62 C61 Cl21 110.9(3) . .
C60 C61 Cl21 111.3(2) . .
C78 C62 C61 112.1(3) . .
C78 C62 C63 98.8(3) . .
C61 C62 C63 115.8(3) . .
C78 C62 Cl22 108.2(3) . .
C61 C62 Cl22 110.3(2) . .
C63 C62 Cl22 110.9(3) . .
C40 C63 C62 111.9(3) . .
C40 C63 C64 110.5(3) . .
C62 C63 C64 103.1(3) . .
C40 C63 Cl23 105.0(3) . .
C62 C63 Cl23 113.1(2) . .
C64 C63 Cl23 113.4(3) . .
C79 C64 C65 104.5(3) . .
C79 C64 C63 101.0(3) . .
C65 C64 C63 117.3(3) . .
C79 C64 Cl24 114.5(3) . .
C65 C64 Cl24 108.6(3) . .
C63 C64 Cl24 110.9(3) . .
C42 C65 C64 120.0(3) . .
C42 C65 C66 119.3(3) . .
C64 C65 C66 118.8(3) . .
C45 C66 C65 109.5(3) . .
C45 C66 C67 100.1(3) . .
C65 C66 C67 115.5(3) . .
C45 C66 Cl25 109.0(3) . .
C65 C66 Cl25 109.7(3) . .
C67 C66 Cl25 112.5(2) . .
C80 C67 C68 113.5(3) . .
C80 C67 C66 106.1(3) . .
C68 C67 C66 105.4(3) . .
C80 C67 Cl26 106.7(2) . .
C68 C67 Cl26 112.0(2) . .
C66 C67 Cl26 113.1(3) . .
C46 C68 C69 109.3(3) . .
C46 C68 C67 101.0(3) . .
C69 C68 C67 116.3(3) . .
C46 C68 Cl27 107.7(3) . .
C69 C68 Cl27 110.0(3) . .
C67 C68 Cl27 111.9(3) . .
C70 C69 C68 110.2(3) . .
C70 C69 C49 99.9(3) . .
C68 C69 C49 119.9(3) . .
C70 C69 Cl28 105.7(3) . .
C68 C69 Cl28 108.5(3) . .
C49 C69 Cl28 111.6(3) . .
C71 C70 C81 122.3(4) . .
C71 C70 C69 114.8(4) . .
C81 C70 C69 122.9(4) . .
C70 C71 C72 122.1(4) . .
C70 C71 C50 113.1(4) . .
C72 C71 C50 124.7(4) . .
C53 C72 C73 120.7(4) . .
C53 C72 C71 121.8(4) . .
C73 C72 C71 117.1(4) . .
C72 C73 C82 119.8(3) . .
C72 C73 C74 119.0(4) . .
C82 C73 C74 120.3(3) . .
C55 C74 C75 123.1(3) . .
C55 C74 C73 120.2(3) . .
C75 C74 C73 115.8(4) . .
C76 C75 C74 123.4(3) . .
C76 C75 C58 111.2(3) . .
C74 C75 C58 124.4(4) . .
C75 C76 C77 120.5(3) . .
C75 C76 C60 115.0(3) . .
C77 C76 C60 122.0(4) . .
C78 C77 C82 118.5(3) . .
C78 C77 C76 120.3(3) . .
C82 C77 C76 118.7(4) . .
C79 C78 C77 121.8(4) . .
C79 C78 C62 111.7(4) . .
C77 C78 C62 124.4(3) . .
C78 C79 C80 119.7(4) . .
C78 C79 C64 112.0(3) . .
C80 C79 C64 125.1(3) . .
C81 C80 C79 118.3(3) . .
C81 C80 C67 123.0(3) . .
C79 C80 C67 118.1(4) . .
C80 C81 C70 121.4(3) . .
C80 C81 C82 121.5(3) . .
C70 C81 C82 116.2(4) . .
C77 C82 C73 119.8(3) . .
C77 C82 C81 118.2(4) . .
C73 C82 C81 120.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C2 1.799(4) .
Cl2 C5 1.826(3) .
Cl3 C11 1.851(5) .
Cl3 Cl3A 2.340(17) .
Cl3A Cl31 1.896(19) 2_766
Cl3A C30 2.037(10) .
Cl4 C13 1.801(4) .
Cl5 C22 1.822(3) .
Cl6 C25 1.817(4) .
Cl7 C28 1.890(5) .
Cl8 C31 1.797(5) .
Cl9 C33 1.797(4) .
Cl10 C43 1.803(4) .
Cl11 C48 1.846(4) .
Cl11 Cl1A 2.187(15) .
Cl12 Cl1A 0.697(14) .
Cl12 Cl1B 1.007(17) .
Cl12 C49 1.777(4) .
Cl1A Cl1B 1.34(3) .
Cl1A C49 1.727(17) .
Cl13 Cl1C 0.748(16) .
Cl13 C50 1.804(4) .
Cl1B C49 1.910(18) .
Cl1B Cl1C 2.45(4) .
Cl14 C51 1.827(5) .
Cl14 Cl1C 2.38(2) .
Cl1C C50 1.844(19) .
Cl15 C52 1.805(5) .
Cl16 C56 1.783(4) .
Cl17 C57 1.800(4) .
Cl18 C58 1.793(4) .
Cl19 C59 1.769(3) .
Cl20 C60 1.767(4) .
Cl21 C61 1.793(4) .
Cl22 C62 1.790(4) .
Cl23 C63 1.785(4) .
Cl24 C64 1.804(4) .
Cl25 C66 1.799(4) .
Cl26 C67 1.787(4) .
Cl27 C68 1.798(4) .
Cl28 C69 1.797(4) .
Cl29 C19 2.099(15) .
Cl30 Cl31 1.682(16) .
Cl31 Cl3A 1.896(19) 2_766
Cl31 Cl32 2.06(2) .
Cl31 Cl33 2.244(18) .
Cl32 Cl33 0.599(10) .
Cl32 Cl34 1.949(14) .
Cl33 Cl34 1.521(14) .
C1 C6 1.400(6) .
C1 C10 1.401(5) .
C1 C2 1.524(5) .
C2 C3 1.539(5) .
C2 C13 1.588(6) .
C3 C4 1.355(6) .
C3 C15 1.416(5) .
C4 C18 1.447(5) .
C4 C5 1.518(5) .
C5 C21 1.503(5) .
C5 C6 1.519(5) .
C6 C7 1.385(5) .
C7 C8 1.399(5) .
C7 C22 1.515(6) .
C8 C9 1.384(6) .
C8 C25 1.506(5) .
C9 C10 1.420(5) .
C9 C28 1.503(6) .
C10 C11 1.507(6) .
C11 C12 1.490(5) .
C11 C30 1.502(6) .
C12 C32 1.347(6) .
C12 C13 1.498(6) .
C13 C14 1.501(5) .
C14 C34 1.385(5) .
C14 C15 1.388(6) .
C15 C16 1.419(5) .
C16 C17 1.425(6) .
C16 C36 1.428(5) .
C17 C18 1.434(5) .
C17 C39 1.443(5) .
C18 C19 1.406(6) .
C19 C41 1.399(5) .
C19 C20 1.462(5) .
C20 C21 1.329(5) .
C20 C43 1.510(5) .
C21 C22 1.503(5) .
C22 C23 1.508(5) .
C23 C24 1.379(5) .
C23 C44 1.406(5) .
C24 C47 1.396(5) .
C24 C25 1.509(6) .
C25 C26 1.518(5) .
C26 C27 1.336(7) .
C26 C48 1.493(6) .
C27 C51 1.473(6) .
C27 C28 1.480(6) .
C28 C29 1.469(6) .
C29 C30 1.353(6) .
C29 C52 1.509(6) .
C30 C31 1.529(6) .
C31 C32 1.489(6) .
C31 C54 1.528(6) .
C32 C33 1.507(5) .
C33 C34 1.488(6) .
C33 C56 1.599(5) .
C34 C35 1.393(6) .
C35 C36 1.390(6) .
C35 C57 1.503(5) .
C36 C37 1.412(5) .
C37 C38 1.348(6) .
C37 C59 1.517(5) .
C38 C39 1.433(5) .
C38 C61 1.502(5) .
C39 C40 1.404(5) .
C40 C41 1.388(5) .
C40 C63 1.531(5) .
C41 C42 1.462(5) .
C42 C65 1.344(5) .
C42 C43 1.518(5) .
C43 C44 1.503(5) .
C44 C45 1.393(5) .
C45 C46 1.377(6) .
C45 C66 1.514(5) .
C46 C47 1.368(6) .
C46 C68 1.479(5) .
C47 C48 1.494(6) .
C48 C49 1.580(5) .
C49 C50 1.608(6) .
C49 C69 1.644(6) .
C50 C71 1.475(5) .
C50 C51 1.538(7) .
C51 C52 1.612(6) .
C52 C53 1.531(5) .
C53 C72 1.388(6) .
C53 C54 1.417(6) .
C54 C55 1.415(5) .
C55 C74 1.398(6) .
C55 C56 1.546(5) .
C56 C57 1.599(6) .
C57 C58 1.551(6) .
C58 C75 1.501(5) .
C58 C59 1.581(6) .
C59 C60 1.582(5) .
C60 C76 1.506(5) .
C60 C61 1.574(6) .
C61 C62 1.563(5) .
C62 C78 1.504(5) .
C62 C63 1.586(6) .
C63 C64 1.624(5) .
C64 C79 1.479(6) .
C64 C65 1.521(5) .
C65 C66 1.530(5) .
C66 C67 1.617(6) .
C67 C80 1.524(5) .
C67 C68 1.613(6) .
C68 C69 1.562(7) .
C69 C70 1.490(5) .
C70 C71 1.334(6) .
C70 C81 1.419(5) .
C71 C72 1.435(5) .
C72 C73 1.412(5) .
C73 C82 1.419(6) .
C73 C74 1.436(5) .
C74 C75 1.422(5) .
C75 C76 1.344(6) .
C76 C77 1.413(5) .
C77 C78 1.388(6) .
C77 C82 1.409(5) .
C78 C79 1.386(5) .
C79 C80 1.414(5) .
C80 C81 1.375(6) .
C81 C82 1.431(5) .
