#------------------------------------------------------------------------------
#$Date: 2019-10-22 02:59:13 +0300 (Tue, 22 Oct 2019) $
#$Revision: 219443 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/43/7124360.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_7124360
loop_
_publ_author_name
'Brotsman, Victor A.'
'Kemnitz, Erhard'
'Troyanov, Sergey I.'
_publ_section_title
;
 Fused-pentagon C70Cl26 obtained via chlorination-promoted Stone--Wales
 cage transformations of C70
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07464C
_journal_year                    2019
_chemical_formula_sum            'C81.25 H12.87 Cl26'
_chemical_formula_weight         1910.54
_chemical_name_systematic        '[70]fullerene chloride toluene solvate'
_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_hydrogens   geom
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-28 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                91.294(10)
_cell_angle_beta                 99.799(8)
_cell_angle_gamma                102.931(8)
_cell_formula_units_Z            2
_cell_length_a                   12.8780(10)
_cell_length_b                   15.1570(8)
_cell_length_c                   18.5810(10)
_cell_measurement_reflns_used    16000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     3476.4(4)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.772
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52890
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        32.450
_diffrn_reflns_theta_max         37.137
_diffrn_reflns_theta_min         2.627
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       plate
_exptl_crystal_F_000             1885
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.041(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         13822
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.2057
_refine_ls_R_factor_gt           0.1789
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+102.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3823
_refine_ls_wR_factor_ref         0.3907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9980
_reflns_number_total             13822
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc07464c2.cif
_cod_data_source_block           c70cl26dis
_cod_database_code               7124360
_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   0.969
_shelx_estimated_absorpt_t_max   0.979
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_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.7342(3) 0.9207(2) 0.6769(3) 0.0608(11) Uani 1 1 d . . . . .
Cl2 Cl 0.6394(3) 0.7116(2) 0.5651(3) 0.0653(12) Uani 1 1 d . . . . .
Cl3 Cl 0.6873(4) 1.0523(3) 0.7891(3) 0.0682(12) Uani 1 1 d . . . . .
Cl4 Cl 0.6050(3) 1.0960(2) 0.6315(2) 0.0593(11) Uani 1 1 d . . . . .
Cl5 Cl 0.3139(3) 0.6590(2) 0.4194(2) 0.0542(10) Uani 1 1 d . . . . .
Cl6 Cl 0.5626(4) 0.4925(2) 0.6511(3) 0.0772(15) Uani 1 1 d . . . . .
Cl7 Cl 0.4094(9) 0.3775(5) 0.7709(6) 0.072(3) Uani 0.744(6) 1 d . U P A .
Cl8 Cl 0.4954(6) 0.5155(4) 0.9088(4) 0.080(2) Uani 0.744(6) 1 d . . P . .
Cl9 Cl 0.5445(7) 0.7238(5) 0.9924(4) 0.090(3) Uani 0.744(6) 1 d . . P . .
Cl10 Cl 0.4716(4) 1.1629(2) 0.8291(3) 0.0740(14) Uani 1 1 d . . . . .
Cl11 Cl 0.4346(4) 1.18458(19) 0.6632(3) 0.0685(13) Uani 1 1 d . . . . .
Cl12 Cl 0.2864(6) 1.0616(4) 0.5089(5) 0.049(2) Uani 0.744(6) 1 d D . P A .
Cl13 Cl 0.1481(3) 0.8282(2) 0.4169(2) 0.0526(10) Uani 1 1 d . . . . .
Cl14 Cl 0.2243(3) 0.43859(19) 0.5057(2) 0.0585(11) Uani 1 1 d . . . . .
Cl15 Cl 0.1488(4) 0.34040(19) 0.6612(3) 0.0659(12) Uani 1 1 d . . . . .
Cl16 Cl 0.1943(4) 0.3874(2) 0.8275(3) 0.0736(14) Uani 1 1 d . . . . .
Cl17 Cl 0.3188(6) 0.7989(5) 1.0236(3) 0.081(2) Uani 0.744(6) 1 d . . P A .
Cl18 Cl 0.1206(7) 0.8744(4) 0.9722(3) 0.0717(19) Uani 0.744(6) 1 d . . P A .
Cl19 Cl 0.3163(6) 1.0483(4) 0.9672(4) 0.080(2) Uani 0.744(6) 1 d . . P A .
Cl20 Cl 0.1050(6) 1.0602(4) 0.8565(4) 0.080(2) Uani 0.744(6) 1 d . . P A .
Cl21 Cl 0.2356(4) 1.1683(2) 0.7648(3) 0.0732(14) Uani 1 1 d . . . . .
Cl22 Cl 0.0144(4) 1.0320(2) 0.6399(3) 0.0680(13) Uani 1 1 d . . . . .
Cl23 Cl -0.1064(3) 0.7967(2) 0.5564(3) 0.0609(11) Uani 1 1 d . . . . .
Cl24 Cl -0.0380(3) 0.42498(19) 0.6316(3) 0.0623(12) Uani 1 1 d . . . . .
Cl25 Cl -0.0333(4) 0.4959(2) 0.7879(3) 0.0724(14) Uani 1 1 d . . . . .
Cl26 Cl -0.1397(3) 0.6101(2) 0.6749(3) 0.0638(12) Uani 1 1 d . . . . .
Cl01 Cl 0.6362(19) 0.7010(9) 0.9761(12) 0.080(6) Uani 0.256(6) 1 d . . P A 1
Cl02 Cl 0.2144(18) 1.0497(9) 0.9033(13) 0.079(6) Uani 0.256(6) 1 d . . P A 1
Cl03 Cl 0.5771(15) 0.4977(9) 0.8585(13) 0.084(7) Uani 0.256(6) 1 d . . P A 1
Cl04 Cl 0.449(2) 0.7900(14) 1.0190(13) 0.106(10) Uani 0.256(6) 1 d . . P A 1
Cl05 Cl 0.423(2) 0.5262(11) 0.9650(12) 0.096(8) Uani 0.256(6) 1 d . . P A 1
Cl06 Cl 0.202(3) 0.8542(16) 0.9838(13) 0.095(8) Uani 0.256(6) 1 d . . P A 1
Cl07 Cl 0.264(3) 1.056(2) 0.4668(11) 0.012(6) Uiso 0.0767(19) 1 d D . P A 1
Cl08 Cl 0.2678(18) 1.0718(15) 0.4971(12) 0.017(5) Uiso 0.179(5) 1 d . . P A 1
Cl09 Cl 0.413(3) 0.370(2) 0.7839(15) 0.093(12) Uani 0.256(6) 1 d . U P A 1
C1 C 0.5853(14) 0.8024(8) 0.7352(10) 0.062(5) Uani 1 1 d . . . . .
C2 C 0.5978(12) 0.8921(8) 0.6976(10) 0.051(4) Uani 1 1 d . . . . .
C3 C 0.5129(12) 0.8735(7) 0.6318(9) 0.049(4) Uani 1 1 d . . . . .
C4 C 0.4746(12) 0.7891(8) 0.5898(8) 0.046(3) Uani 1 1 d . . . . .
C5 C 0.5306(11) 0.7143(7) 0.6163(9) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.5653(11) 0.7222(8) 0.6948(10) 0.051(4) Uani 1 1 d . . . . .
C7 C 0.5295(12) 0.6382(8) 0.7257(11) 0.058(5) Uani 1 1 d . . . . .
C8 C 0.5156(13) 0.6369(8) 0.7971(10) 0.054(4) Uani 1 1 d . . . . .
C9 C 0.5326(14) 0.7173(9) 0.8413(9) 0.057(4) Uani 1 1 d . . . . .
C10 C 0.5672(14) 0.8032(10) 0.8086(10) 0.060(4) Uani 1 1 d . . . . .
C11 C 0.5222(16) 0.8727(9) 0.8362(10) 0.063(5) Uani 1 1 d . . . . .
C12 C 0.5011(15) 0.9467(8) 0.7954(10) 0.063(5) Uani 1 1 d . . . . .
C13 C 0.5674(12) 0.9755(8) 0.7363(10) 0.057(4) Uani 1 1 d . . . . .
C14 C 0.5070(12) 1.0225(7) 0.6746(9) 0.049(4) Uani 1 1 d . U . . .
C15 C 0.4578(12) 0.9433(8) 0.6170(10) 0.053(4) Uani 1 1 d . . . . .
C16 C 0.3633(12) 0.9256(7) 0.5696(8) 0.044(3) Uani 1 1 d . . . . .
C17 C 0.3188(11) 0.8402(7) 0.5340(8) 0.043(3) Uani 1 1 d . . . . .
C18 C 0.3763(11) 0.7718(7) 0.5426(8) 0.042(3) Uani 1 1 d . . . . .
C19 C 0.3128(12) 0.6771(7) 0.5157(9) 0.049(4) Uani 1 1 d . . . . .
C20 C 0.3571(12) 0.6054(8) 0.5626(8) 0.044(3) Uani 1 1 d . . . . .
C21 C 0.4519(12) 0.6215(7) 0.6055(9) 0.046(3) Uani 1 1 d . U . . .
C22 C 0.4752(13) 0.5667(8) 0.6696(11) 0.061(5) Uani 1 1 d . . . . .
C23 C 0.3753(13) 0.5141(7) 0.6926(10) 0.056(4) Uani 1 1 d . . . . .
C24 C 0.3702(15) 0.4827(9) 0.7692(9) 0.056(4) Uani 1 1 d . . . . .
C25 C 0.4398(19) 0.5582(12) 0.8302(11) 0.060(6) Uani 0.744(6) 1 d . . P A .
C26 C 0.3409(18) 0.6047(10) 0.8497(11) 0.053(5) Uani 0.744(6) 1 d . U P . .
C27 C 0.3578(19) 0.6843(12) 0.8852(11) 0.053(5) Uani 0.744(6) 1 d . . P A .
C28 C 0.473(2) 0.7358(14) 0.9032(11) 0.069(8) Uani 0.744(6) 1 d . . P A .
C29 C 0.464(2) 0.8368(15) 0.8904(12) 0.058(6) Uani 0.744(6) 1 d . . P . .
C30 C 0.381(2) 0.8721(13) 0.8969(12) 0.074(9) Uani 0.744(6) 1 d . . P A .
C31 C 0.3654(18) 0.9489(11) 0.8634(12) 0.056(6) Uani 0.744(6) 1 d . . P A .
C32 C 0.4201(14) 0.9882(8) 0.8101(9) 0.057(4) Uani 1 1 d . . . . .
C33 C 0.3923(13) 1.0684(7) 0.7726(9) 0.053(4) Uani 1 1 d . . . . .
C34 C 0.4131(13) 1.0690(7) 0.6907(10) 0.058(4) Uani 1 1 d . U . . .
C35 C 0.2999(12) 1.0223(7) 0.6490(10) 0.053(4) Uani 1 1 d . . . . .
C36 C 0.2833(14) 0.9814(9) 0.5726(8) 0.051(4) Uani 1 1 d . . . . .
C37 C 0.1762(11) 0.9015(7) 0.5577(8) 0.041(3) Uani 1 1 d . . . . .
C38 C 0.1959(12) 0.8248(8) 0.5132(9) 0.050(4) Uani 1 1 d . . . . .
C39 C 0.1466(12) 0.7343(7) 0.5395(8) 0.045(3) Uani 1 1 d . . . . .
C40 C 0.2003(10) 0.6650(7) 0.5337(8) 0.038(3) Uani 1 1 d . . . . .
C41 C 0.1722(13) 0.5843(8) 0.5687(8) 0.048(4) Uani 1 1 d . . . . .
C42 C 0.2600(12) 0.5309(8) 0.5743(9) 0.046(3) Uani 1 1 d . . . . .
C43 C 0.2754(13) 0.5012(7) 0.6490(9) 0.051(4) Uani 1 1 d . . . . .
C44 C 0.1853(13) 0.4589(8) 0.6880(10) 0.056(4) Uani 1 1 d . . . . .
C45 C 0.2468(14) 0.4735(8) 0.7702(10) 0.057(4) Uani 1 1 d . . . . .
C46 C 0.2417(15) 0.5618(9) 0.8064(9) 0.061(5) Uani 1 1 d . . . . .
C47 C 0.1548(14) 0.6031(8) 0.7918(9) 0.053(4) Uani 1 1 d . . . . .
C48 C 0.1668(19) 0.6841(11) 0.8353(10) 0.074(6) Uani 1 1 d . . . . .
C49 C 0.266(2) 0.7193(11) 0.8870(9) 0.082(7) Uani 1 1 d . . . . .
C50 C 0.290(2) 0.8114(13) 0.9255(14) 0.092(7) Uani 1 1 d . . . . .
C51 C 0.206(3) 0.867(2) 0.9037(14) 0.117(9) Uani 1 1 d . U . . .
C52 C 0.267(2) 0.9695(15) 0.8885(13) 0.098(8) Uani 1 1 d . U . . .
C53 C 0.2039(18) 1.0007(12) 0.8226(11) 0.078(6) Uani 1 1 d . . . . .
C54 C 0.2635(14) 1.0581(8) 0.7654(9) 0.052(4) Uani 1 1 d . . . . .
C55 C 0.2248(13) 1.0160(8) 0.6890(10) 0.053(4) Uani 1 1 d . . . . .
C56 C 0.1086(15) 0.9581(9) 0.6594(11) 0.063(5) Uani 1 1 d . . . . .
C57 C 0.1039(12) 0.8952(7) 0.5998(9) 0.050(4) Uani 1 1 d . . . . .
C58 C 0.0282(11) 0.8050(7) 0.6066(9) 0.045(3) Uani 1 1 d . . . . .
C59 C 0.0730(11) 0.7248(7) 0.5863(8) 0.043(3) Uani 1 1 d . . . . .
C60 C 0.0556(13) 0.6461(8) 0.6260(8) 0.050(4) Uani 1 1 d . . . . .
C61 C 0.1009(12) 0.5768(8) 0.6147(9) 0.048(4) Uani 1 1 d . . . . .
C62 C 0.0823(13) 0.5057(7) 0.6720(9) 0.052(4) Uani 1 1 d . U . . .
C63 C 0.0574(14) 0.5639(9) 0.7341(11) 0.063(5) Uani 1 1 d . . . . .
C64 C 0.0058(12) 0.6397(8) 0.6945(9) 0.051(4) Uani 1 1 d . . . . .
C65 C 0.0436(13) 0.7357(8) 0.7336(9) 0.052(4) Uani 1 1 d . . . . .
C66 C 0.0992(15) 0.7509(9) 0.8047(10) 0.063(5) Uani 1 1 d . . . . .
C67 C 0.1365(16) 0.8403(10) 0.8337(10) 0.064(5) Uani 1 1 d . . . . .
C68 C 0.1376(11) 0.9077(8) 0.7920(8) 0.043(3) Uani 1 1 d . . . . .
C69 C 0.0842(14) 0.8985(9) 0.7190(11) 0.060(4) Uani 1 1 d . . . . .
C70 C 0.0374(11) 0.8077(8) 0.6896(10) 0.053(4) Uani 1 1 d . . . . .
C01 C 0.819(6) 0.709(6) 0.919(5) 0.23(3) Uiso 0.80(3) 1 d . . P . .
C02 C 0.821(3) 0.704(2) 0.8511(19) 0.102(10) Uiso 0.80(3) 1 d . . P . .
H02 H 0.8123 0.6490 0.8233 0.122 Uiso 0.80(3) 1 calc R U P . .
C03 C 0.838(3) 0.788(3) 0.821(2) 0.116(12) Uiso 0.80(3) 1 d . . P . .
H03 H 0.8368 0.7865 0.7699 0.139 Uiso 0.80(3) 1 calc R U P . .
C04 C 0.857(3) 0.870(3) 0.854(2) 0.118(12) Uiso 0.80(3) 1 d . . P . .
H04 H 0.8777 0.9194 0.8242 0.141 Uiso 0.80(3) 1 calc R U P . .
C05 C 0.850(5) 0.893(5) 0.918(4) 0.21(3) Uiso 0.80(3) 1 d . . P . .
H05 H 0.8568 0.9524 0.9379 0.256 Uiso 0.80(3) 1 calc R U P . .
C06 C 0.826(4) 0.792(3) 0.966(3) 0.149(16) Uiso 0.80(3) 1 d . . P . .
H06 H 0.8185 0.7909 1.0158 0.179 Uiso 0.80(3) 1 calc R U P . .
C07 C 0.786(8) 0.635(7) 0.958(5) 0.31(5) Uiso 0.80(3) 1 d . . P . .
H07A H 0.7101 0.6305 0.9629 0.471 Uiso 0.80(3) 1 calc R U P . .
H07B H 0.8310 0.6430 1.0070 0.471 Uiso 0.80(3) 1 calc R U P . .
H07C H 0.7922 0.5801 0.9326 0.471 Uiso 0.80(3) 1 calc R U P . .
C08 C -0.272(4) 0.372(3) 0.853(3) 0.203(19) Uiso 1 1 d . . . . .
C09 C -0.286(2) 0.3329(18) 0.7806(14) 0.098(7) Uiso 1 1 d . . . . .
C010 C 0.806(3) 1.278(3) 0.779(2) 0.155(13) Uiso 1 1 d . . . . .
C011 C 0.918(3) 1.219(2) 0.7925(19) 0.143(12) Uiso 1 1 d . . . . .
C012 C 0.094(3) 0.626(3) 1.033(2) 0.157(13) Uiso 1 1 d . . . . .
C013 C 0.131(4) 0.673(3) 1.113(3) 0.192(18) Uiso 1 1 d . . . . .
C014 C 0.099(4) 0.539(3) 0.981(3) 0.192(17) Uiso 1 1 d . . . . .
C015 C 0.692(5) 0.898(4) 0.909(3) 0.111(17) Uiso 0.5 1 d . . P . .
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'
H H 0.0000 0.0000 '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
Cl05 Cl8 Cl03 172.9(12) . .
Cl05 Cl8 C25 105.4(13) . .
Cl03 Cl8 C25 81.7(12) . .
Cl01 Cl9 C28 101.5(15) . .
Cl01 Cl9 Cl04 162.4(9) . .
C28 Cl9 Cl04 81.1(13) . .
Cl07 Cl12 C36 129(2) . .
Cl04 Cl17 C50 91.1(12) . .
Cl04 Cl17 Cl06 145.5(11) . .
C50 Cl17 Cl06 60.8(11) . .
Cl06 Cl18 C51 55.3(15) . .
Cl02 Cl19 C52 54.1(11) . .
Cl02 Cl20 C53 55.2(10) . .
C52 Cl02 Cl20 122.4(16) . .
C52 Cl02 Cl19 68.9(13) . .
Cl20 Cl02 Cl19 166.5(14) . .
C52 Cl02 C53 56.1(13) . .
Cl20 Cl02 C53 72.7(14) . .
Cl19 Cl02 C53 120.7(15) . .
Cl8 Cl03 C25 51.9(8) . .
Cl17 Cl04 Cl9 150.4(11) . .
Cl8 Cl05 Cl05 74.9(15) . 2_667
Cl18 Cl06 C51 87(2) . .
Cl18 Cl06 C50 135(2) . .
C51 Cl06 C50 51.3(16) . .
Cl18 Cl06 Cl17 163.5(18) . .
C51 Cl06 Cl17 107(2) . .
C50 Cl06 Cl17 56.6(12) . .
Cl08 Cl07 Cl12 26(2) . .
Cl07 Cl08 C36 112(3) . .
C6 C1 C10 120.1(12) . .
C6 C1 C2 120.3(16) . .
C10 C1 C2 117.6(14) . .
C3 C2 C1 104.8(12) . .
C3 C2 C13 100.6(12) . .
C1 C2 C13 118.3(14) . .
C3 C2 Cl1 113.2(12) . .
C1 C2 Cl1 107.3(11) . .
C13 C2 Cl1 112.5(9) . .
C15 C3 C4 119.3(14) . .
C15 C3 C2 114.5(12) . .
C4 C3 C2 125.7(12) . .
C18 C4 C3 119.9(12) . .
C18 C4 C5 122.6(11) . .
C3 C4 C5 115.2(13) . .
C6 C5 C4 111.8(11) . .
C6 C5 C21 101.3(11) . .
C4 C5 C21 111.6(12) . .
C6 C5 Cl2 113.9(10) . .
C4 C5 Cl2 109.5(10) . .
C21 C5 Cl2 108.5(9) . .
C1 C6 C7 121.0(16) . .
C1 C6 C5 122.6(12) . .
C7 C6 C5 110.8(13) . .
C8 C7 C6 120.1(14) . .
C8 C7 C22 124.5(13) . .
C6 C7 C22 111.6(16) . .
C7 C8 C9 121.8(12) . .
C7 C8 C25 125.1(14) . .
C9 C8 C25 108.9(15) . .
C8 C9 C10 117.6(15) . .
C8 C9 C28 128.3(13) . .
C10 C9 C28 107.5(15) . .
C1 C10 C11 120.3(15) . .
C1 C10 C9 119.3(14) . .
C11 C10 C9 111.4(15) . .
C29 C11 C12 123.5(19) . .
C29 C11 C10 108.3(15) . .
C12 C11 C10 123.1(16) . .
C32 C12 C11 119.1(17) . .
C32 C12 C13 123.3(13) . .
C11 C12 C13 117.6(16) . .
C12 C13 C14 112.4(13) . .
C12 C13 C2 112.6(11) . .
C14 C13 C2 106.4(13) . .
C12 C13 Cl3 101.3(12) . .
C14 C13 Cl3 112.7(8) . .
C2 C13 Cl3 111.6(11) . .
C15 C14 C13 101.6(10) . .
C15 C14 C34 108.8(12) . .
C13 C14 C34 119.8(13) . .
C15 C14 Cl4 103.3(10) . .
C13 C14 Cl4 108.9(10) . .
C34 C14 Cl4 112.5(8) . .
C16 C15 C3 119.2(11) . .
C16 C15 C14 129.9(13) . .
C3 C15 C14 109.1(13) . .
C15 C16 C17 121.8(12) . .
C15 C16 C36 120.9(13) . .
C17 C16 C36 113.6(13) . .
C16 C17 C18 120.2(13) . .
C16 C17 C38 110.5(11) . .
C18 C17 C38 125.3(10) . .
C4 C18 C17 118.8(11) . .
C4 C18 C19 122.9(12) . .
C17 C18 C19 116.1(12) . .
C18 C19 C40 108.2(10) . .
C18 C19 C20 110.7(12) . .
C40 C19 C20 101.6(11) . .
C18 C19 Cl5 109.7(10) . .
C40 C19 Cl5 113.8(11) . .
C20 C19 Cl5 112.6(9) . .
C21 C20 C42 123.5(13) . .
C21 C20 C19 124.3(11) . .
C42 C20 C19 107.9(12) . .
C20 C21 C22 122.2(12) . .
C20 C21 C5 123.3(12) . .
C22 C21 C5 110.0(13) . .
C7 C22 C23 108.7(15) . .
C7 C22 C21 100.8(11) . .
C23 C22 C21 112.9(14) . .
C7 C22 Cl6 112.4(12) . .
C23 C22 Cl6 111.0(8) . .
C21 C22 Cl6 110.7(12) . .
C43 C23 C22 122.1(15) . .
C43 C23 C24 113.1(14) . .
C22 C23 C24 124.2(15) . .
C23 C24 C45 100.1(13) . .
C23 C24 C25 111.7(12) . .
C45 C24 C25 109.2(15) . .
C23 C24 Cl7 105.8(11) . .
C45 C24 Cl7 113.8(10) . .
C25 C24 Cl7 115.3(13) . .
C23 C24 Cl09 112.8(14) . .
C45 C24 Cl09 112.4(14) . .
C25 C24 Cl09 110.3(15) . .
Cl7 C24 Cl09 7.1(11) . .
C8 C25 C24 112.1(15) . .
C8 C25 C26 103.9(14) . .
C24 C25 C26 99.1(15) . .
C8 C25 Cl8 117.3(15) . .
C24 C25 Cl8 114.1(11) . .
C26 C25 Cl8 107.9(14) . .
C8 C25 Cl03 88.2(14) . .
C24 C25 Cl03 97.5(14) . .
C26 C25 Cl03 153.9(15) . .
Cl8 C25 Cl03 46.4(9) . .
C27 C26 C46 123(2) . .
C27 C26 C25 123.9(18) . .
C46 C26 C25 110.4(16) . .
C26 C27 C49 116.3(19) . .
C26 C27 C28 116(2) . .
C49 C27 C28 126.3(19) . .
C27 C28 C9 109.4(16) . .
C27 C28 C29 103(2) . .
C9 C28 C29 101.1(15) . .
C27 C28 Cl9 116.2(14) . .
C9 C28 Cl9 113(2) . .
C29 C28 Cl9 112.6(14) . .
C30 C29 C11 115(2) . .
C30 C29 C28 127(2) . .
C11 C29 C28 110.9(19) . .
C29 C30 C31 122(2) . .
C29 C30 C50 116(2) . .
C31 C30 C50 120(3) . .
C30 C31 C32 125(2) . .
C30 C31 C52 105(2) . .
C32 C31 C52 129(2) . .
C31 C32 C12 114.3(16) . .
C31 C32 C33 121.4(17) . .
C12 C32 C33 124.3(15) . .
C32 C33 C34 111.9(12) . .
C32 C33 C54 107.6(12) . .
C34 C33 C54 104.9(12) . .
C32 C33 Cl10 104.4(11) . .
C34 C33 Cl10 113.9(10) . .
C54 C33 Cl10 114.1(10) . .
C35 C34 C33 100.9(13) . .
C35 C34 C14 114.1(11) . .
C33 C34 C14 116.1(13) . .
C35 C34 Cl11 104.6(10) . .
C33 C34 Cl11 108.6(9) . .
C14 C34 Cl11 111.4(10) . .
C55 C35 C36 125.2(14) . .
C55 C35 C34 113.0(16) . .
C36 C35 C34 121.5(14) . .
C16 C36 C35 108.5(13) . .
C16 C36 C37 98.1(10) . .
C35 C36 C37 109.6(12) . .
C16 C36 Cl12 113.4(11) . .
C35 C36 Cl12 112.2(10) . .
C37 C36 Cl12 114.0(11) . .
C16 C36 Cl08 118.8(12) . .
C35 C36 Cl08 112.5(11) . .
C37 C36 Cl08 108.1(12) . .
Cl12 C36 Cl08 6.8(8) . .
C57 C37 C38 126.1(11) . .
C57 C37 C36 120.6(13) . .
C38 C37 C36 109.1(11) . .
C37 C38 C39 111.2(12) . .
C37 C38 C17 100.8(11) . .
C39 C38 C17 107.7(12) . .
C37 C38 Cl13 112.7(10) . .
C39 C38 Cl13 110.2(10) . .
C17 C38 Cl13 113.9(10) . .
C59 C39 C40 117.9(11) . .
C59 C39 C38 122.5(11) . .
C40 C39 C38 116.9(12) . .
C39 C40 C41 120.7(13) . .
C39 C40 C19 125.3(10) . .
C41 C40 C19 110.6(12) . .
C61 C41 C40 120.1(13) . .
C61 C41 C42 123.4(13) . .
C40 C41 C42 111.6(12) . .
C43 C42 C41 106.6(12) . .
C43 C42 C20 111.2(12) . .
C41 C42 C20 100.7(10) . .
C43 C42 Cl14 113.1(9) . .
C41 C42 Cl14 111.1(10) . .
C20 C42 Cl14 113.3(10) . .
C23 C43 C42 122.7(13) . .
C23 C43 C44 112.5(15) . .
C42 C43 C44 124.8(14) . .
C43 C44 C45 100.7(13) . .
C43 C44 C62 112.9(12) . .
C45 C44 C62 114.0(13) . .
C43 C44 Cl15 106.9(10) . .
C45 C44 Cl15 109.3(9) . .
C62 C44 Cl15 112.3(10) . .
C46 C45 C24 104.4(13) . .
C46 C45 C44 112.6(12) . .
C24 C45 C44 107.4(13) . .
C46 C45 Cl16 105.6(11) . .
C24 C45 Cl16 112.7(10) . .
C44 C45 Cl16 113.7(10) . .
C47 C46 C26 122.7(16) . .
C47 C46 C45 124.9(15) . .
C26 C46 C45 111.9(17) . .
C46 C47 C48 114.6(17) . .
C46 C47 C63 121.7(13) . .
C48 C47 C63 123.7(16) . .
C47 C48 C49 119.7(18) . .
C47 C48 C66 116.9(17) . .
C49 C48 C66 118.3(15) . .
C27 C49 C48 120.6(17) . .
C27 C49 C50 114.3(19) . .
C48 C49 C50 122(2) . .
C49 C50 C30 108.7(18) . .
C49 C50 C51 115(2) . .
C30 C50 C51 97(2) . .
C49 C50 Cl17 108.3(15) . .
C30 C50 Cl17 114.0(19) . .
C51 C50 Cl17 113.1(17) . .
C49 C50 Cl06 126.1(17) . .
C30 C50 Cl06 123.8(17) . .
C51 C50 Cl06 51.0(16) . .
Cl17 C50 Cl06 62.6(12) . .
C67 C51 Cl06 138(2) . .
C67 C51 C50 116(3) . .
Cl06 C51 C50 78(2) . .
C67 C51 C52 99.9(18) . .
Cl06 C51 C52 113(2) . .
C50 C51 C52 109(2) . .
C67 C51 Cl18 108(2) . .
Cl06 C51 Cl18 38.2(14) . .
C50 C51 Cl18 114.2(16) . .
C52 C51 Cl18 108(2) . .
C53 C52 C31 106(2) . .
C53 C52 Cl02 64.2(17) . .
C31 C52 Cl02 142.0(18) . .
C53 C52 C51 109.4(19) . .
C31 C52 C51 99(2) . .
Cl02 C52 C51 119(2) . .
C53 C52 Cl19 117.2(18) . .
C31 C52 Cl19 107.0(16) . .
Cl02 C52 Cl19 57.0(12) . .
C51 C52 Cl19 116.4(18) . .
C52 C53 C68 96.8(15) . .
C52 C53 C54 120.7(19) . .
C68 C53 C54 113.9(14) . .
C52 C53 Cl02 59.7(14) . .
C68 C53 Cl02 128.6(14) . .
C54 C53 Cl02 117.4(13) . .
C52 C53 Cl20 107.1(15) . .
C68 C53 Cl20 105.6(14) . .
C54 C53 Cl20 111.0(13) . .
Cl02 C53 Cl20 52.1(10) . .
C55 C54 C53 112.0(12) . .
C55 C54 C33 100.5(12) . .
C53 C54 C33 118.2(15) . .
C55 C54 Cl21 106.7(10) . .
C53 C54 Cl21 109.6(12) . .
C33 C54 Cl21 109.0(9) . .
C35 C55 C54 114.9(14) . .
C35 C55 C56 120.0(15) . .
C54 C55 C56 124.7(13) . .
C57 C56 C69 102.9(11) . .
C57 C56 C55 113.3(12) . .
C69 C56 C55 104.0(16) . .
C57 C56 Cl22 113.7(14) . .
C69 C56 Cl22 112.4(11) . .
C55 C56 Cl22 110.0(9) . .
C37 C57 C56 125.2(13) . .
C37 C57 C58 120.7(12) . .
C56 C57 C58 111.1(13) . .
C57 C58 C59 112.4(11) . .
C57 C58 C70 99.2(11) . .
C59 C58 C70 105.9(11) . .
C57 C58 Cl23 112.4(10) . .
C59 C58 Cl23 111.3(10) . .
C70 C58 Cl23 114.8(10) . .
C39 C59 C60 118.9(12) . .
C39 C59 C58 120.4(10) . .
C60 C59 C58 119.5(12) . .
C61 C60 C59 122.0(13) . .
C61 C60 C64 113.1(12) . .
C59 C60 C64 123.6(12) . .
C60 C61 C41 119.8(12) . .
C60 C61 C62 111.5(13) . .
C41 C61 C62 127.1(13) . .
C61 C62 C63 100.5(10) . .
C61 C62 C44 109.6(12) . .
C63 C62 C44 119.6(14) . .
C61 C62 Cl24 105.1(11) . .
C63 C62 Cl24 109.4(11) . .
C44 C62 Cl24 111.2(8) . .
C47 C63 C62 113.4(14) . .
C47 C63 C64 112.6(11) . .
C62 C63 C64 105.7(14) . .
C47 C63 Cl25 101.6(12) . .
C62 C63 Cl25 112.1(9) . .
C64 C63 Cl25 111.7(11) . .
C60 C64 C65 105.4(10) . .
C60 C64 C63 100.6(12) . .
C65 C64 C63 115.5(14) . .
C60 C64 Cl26 112.7(12) . .
C65 C64 Cl26 108.6(10) . .
C63 C64 Cl26 113.6(9) . .
C66 C65 C70 120.4(13) . .
C66 C65 C64 122.2(13) . .
C70 C65 C64 116.3(14) . .
C65 C66 C67 118.2(16) . .
C65 C66 C48 118.9(14) . .
C67 C66 C48 115.9(17) . .
C68 C67 C66 121.0(16) . .
C68 C67 C51 112.1(16) . .
C66 C67 C51 124(2) . .
C67 C68 C69 123.4(12) . .
C67 C68 C53 118.4(15) . .
C69 C68 C53 118.1(13) . .
C68 C69 C70 115.7(14) . .
C68 C69 C56 128.1(14) . .
C70 C69 C56 109.9(16) . .
C65 C70 C69 120.0(16) . .
C65 C70 C58 126.3(12) . .
C69 C70 C58 109.0(13) . .
C02 C01 C07 125(8) . .
C02 C01 C06 126(7) . .
C07 C01 C06 108(8) . .
C01 C02 C03 114(5) . .
C04 C03 C02 129(4) . .
C05 C04 C03 129(5) . .
C04 C05 C06 108(5) . .
C01 C06 C05 113(5) . .
C08 C09 C010 107(3) . 1_445
C09 C010 C011 171(3) 1_665 .
C013 C012 C014 144(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C2 1.821(15) .
Cl2 C5 1.830(14) .
Cl3 C13 1.825(15) .
Cl4 C14 1.797(14) .
Cl5 C19 1.808(17) .
Cl6 C22 1.825(15) .
Cl7 C24 1.776(15) .
Cl8 Cl05 1.54(3) .
Cl8 Cl03 1.58(3) .
Cl8 C25 1.72(2) .
Cl9 Cl01 1.38(2) .
Cl9 C28 1.79(2) .
Cl9 Cl04 1.88(3) .
Cl10 C33 1.763(14) .
Cl11 C34 1.810(13) .
Cl12 Cl07 0.782(17) .
Cl12 C36 1.713(15) .
Cl13 C38 1.796(18) .
Cl14 C42 1.795(14) .
Cl15 C44 1.788(13) .
Cl16 C45 1.792(15) .
Cl17 Cl04 1.72(3) .
Cl17 C50 1.82(3) .
Cl17 Cl06 1.94(4) .
Cl18 Cl06 1.14(3) .
Cl18 C51 1.84(3) .
Cl19 Cl02 1.62(3) .
Cl19 C52 1.80(2) .
Cl20 Cl02 1.57(2) .
Cl20 C53 1.89(2) .
Cl21 C54 1.785(14) .
Cl22 C56 1.826(16) .
Cl23 C58 1.799(16) .
Cl24 C62 1.781(15) .
Cl25 C63 1.825(15) .
Cl26 C64 1.797(16) .
Cl02 C52 1.56(3) .
Cl02 C53 1.63(3) .
Cl03 C25 2.16(3) .
Cl05 Cl05 2.48(5) 2_667
Cl06 C51 1.51(3) .
Cl06 C50 1.90(3) .
Cl07 Cl08 0.60(2) .
Cl08 C36 2.00(2) .
Cl09 C24 1.91(4) .
C1 C6 1.36(2) .
C1 C10 1.42(2) .
C1 C2 1.531(18) .
C2 C3 1.47(2) .
C2 C13 1.60(2) .
C3 C15 1.41(2) .
C3 C4 1.425(17) .
C4 C18 1.38(2) .
C4 C5 1.521(19) .
C5 C6 1.45(2) .
C5 C21 1.524(16) .
C6 C7 1.422(17) .
C7 C8 1.37(2) .
C7 C22 1.45(2) .
C8 C9 1.41(2) .
C8 C25 1.57(2) .
C9 C10 1.461(19) .
C9 C28 1.54(3) .
C10 C11 1.43(2) .
C11 C29 1.40(3) .
C11 C12 1.42(2) .
C12 C32 1.39(2) .
C12 C13 1.52(3) .
C13 C14 1.55(2) .
C14 C15 1.536(19) .
C14 C34 1.60(2) .
C15 C16 1.34(2) .
C16 C17 1.393(15) .
C16 C36 1.479(19) .
C17 C18 1.399(18) .
C17 C38 1.53(2) .
C18 C19 1.510(15) .
C19 C40 1.513(19) .
C19 C20 1.555(19) .
C20 C21 1.31(2) .
C20 C42 1.535(18) .
C21 C22 1.49(2) .
C22 C23 1.49(2) .
C23 C43 1.37(2) .
C23 C24 1.52(2) .
C24 C45 1.57(2) .
C24 C25 1.59(2) .
C25 C26 1.67(3) .
C26 C27 1.32(3) .
C26 C46 1.40(3) .
C27 C49 1.40(3) .
C27 C28 1.49(3) .
C28 C29 1.58(3) .
C29 C30 1.32(4) .
C30 C31 1.37(3) .
C30 C50 1.50(3) .
C31 C32 1.38(3) .
C31 C52 1.51(3) .
C32 C33 1.498(19) .
C33 C34 1.59(2) .
C33 C54 1.61(2) .
C34 C35 1.53(2) .
C35 C55 1.31(2) .
C35 C36 1.50(2) .
C36 C37 1.60(2) .
C37 C57 1.30(2) .
C37 C38 1.502(18) .
C38 C39 1.507(15) .
C39 C59 1.379(19) .
C39 C40 1.393(17) .
C40 C41 1.404(16) .
C41 C61 1.35(2) .
C41 C42 1.52(2) .
C42 C43 1.46(2) .
C43 C44 1.50(2) .
C44 C45 1.58(2) .
C44 C62 1.63(2) .
C45 C46 1.50(2) .
C46 C47 1.39(2) .
C47 C48 1.42(2) .
C47 C63 1.50(2) .
C48 C49 1.45(3) .
C48 C66 1.53(3) .
C49 C50 1.50(3) .
C50 C51 1.52(4) .
C51 C67 1.44(3) .
C51 C52 1.63(3) .
C52 C53 1.50(3) .
C53 C68 1.517(19) .
C53 C54 1.58(2) .
C54 C55 1.50(2) .
C55 C56 1.56(2) .
C56 C57 1.43(2) .
C56 C69 1.48(2) .
C57 C58 1.514(16) .
C58 C59 1.523(17) .
C58 C70 1.53(2) .
C59 C60 1.412(16) .
C60 C61 1.339(19) .
C60 C64 1.52(2) .
C61 C62 1.541(19) .
C62 C63 1.56(2) .
C63 C64 1.59(2) .
C64 C65 1.548(18) .
C65 C66 1.38(2) .
C65 C70 1.39(2) .
C66 C67 1.396(19) .
C67 C68 1.30(2) .
C68 C69 1.40(2) .
C69 C70 1.428(18) .
C01 C02 1.27(8) .
C01 C07 1.37(10) .
C01 C06 1.49(8) .
C02 C03 1.38(5) .
C03 C04 1.33(5) .
C04 C05 1.26(6) .
C05 C06 1.78(7) .
C08 C09 1.43(5) .
C09 C010 1.60(4) 1_445
C010 C09 1.60(4) 1_665
C010 C011 1.84(5) .
C012 C013 1.58(5) .
C012 C014 1.64(6) .
