#------------------------------------------------------------------------------
#$Date: 2019-10-22 02:59:13 +0300 (Tue, 22 Oct 2019) $
#$Revision: 219443 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/43/7124361.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_7124361
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            'C86.44 H18.78 Cl26.3'
_chemical_formula_weight         1989.53
_chemical_name_systematic        '[70]fullerene chloride toluene solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                90
_cell_angle_beta                 101.831(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2571(9)
_cell_length_b                   17.5409(8)
_cell_length_c                   15.0840(7)
_cell_measurement_reflns_used    36000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      4
_cell_volume                     3433.1(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48602
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        32.450
_diffrn_reflns_theta_max         37.004
_diffrn_reflns_theta_min         2.887
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_description       plate
_exptl_crystal_F_000             1969
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         7788
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6683
_reflns_number_total             7788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc07464c2.cif
_cod_data_source_block           c70sb1f1
_cod_original_formula_sum        'C86.44 H18.78 Cl26.30'
_cod_database_code               7124361
_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   0.947
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cl1 Cl 0.33349(11) 0.58991(6) 0.16516(7) 0.0547(3) Uani 1 1 d . . .
Cl2 Cl -0.11661(9) 0.43703(8) 0.28601(8) 0.0570(3) Uani 1 1 d . . .
Cl3 Cl -0.02750(10) 0.34460(8) 0.51046(8) 0.0491(3) Uani 0.8478(19) 1 d . . P
Cl3A Cl 0.0469(9) 0.3281(7) 0.5855(8) 0.088(3) Uani 0.1522(19) 1 d . . P
Cl4 Cl 0.14907(16) 0.21935(12) 0.63676(12) 0.0486(4) Uani 0.8478(19) 1 d . . P
Cl4A Cl 0.1890(12) 0.1963(8) 0.6469(9) 0.067(3) Uani 0.1522(19) 1 d . . P
Cl5 Cl 0.03220(12) 0.10858(8) 0.50754(8) 0.0463(3) Uani 0.8478(19) 1 d . . P
Cl5A Cl -0.0910(10) 0.1650(9) 0.4373(10) 0.102(4) Uani 0.1522(19) 1 d . . P
Cl6 Cl 0.21433(11) 0.01063(7) 0.47981(8) 0.0507(3) Uani 0.8478(19) 1 d . . P
Cl6A Cl 0.0933(11) 0.0762(7) 0.5256(8) 0.084(3) Uani 0.1522(19) 1 d . . P
Cl7 Cl 0.04613(14) 0.00256(8) 0.30515(10) 0.0585(4) Uani 0.8478(19) 1 d . . P
Cl7A Cl -0.0275(16) 0.0346(11) 0.3091(12) 0.131(6) Uani 0.1522(19) 1 d . U P
Cl8 Cl 0.13108(11) 0.16249(8) -0.14180(8) 0.0522(3) Uani 0.8478(19) 1 d . . P
Cl8A Cl 0.0883(8) 0.1144(6) -0.1002(6) 0.072(3) Uani 0.1522(19) 1 d . . P
Cl9 Cl 0.13605(11) 0.33460(8) -0.17337(7) 0.0524(3) Uani 0.8478(19) 1 d . . P
Cl9A Cl 0.2294(9) 0.3841(6) -0.1577(6) 0.076(3) Uani 0.1522(19) 1 d . . P
Cl10 Cl 0.24290(12) 0.49620(8) -0.06276(8) 0.0658(4) Uani 1 1 d . . .
Cl11 Cl -0.17154(9) 0.31985(8) 0.07690(9) 0.0608(3) Uani 1 1 d . . .
Cl12 Cl -0.05410(10) 0.07790(8) 0.08338(9) 0.0648(3) Uani 1 1 d . . .
Cl13 Cl -0.05010(17) 0.36566(19) -0.09894(17) 0.0577(5) Uani 0.8478(19) 1 d . .
P
Cl03 Cl -0.0115(11) 0.3619(10) -0.1090(11) 0.066(4) Uani 0.1522(19) 1 d . . P
Cl14 Cl -0.1132(4) 0.2191(4) -0.0505(3) 0.0372(14) Uani 0.1522(19) 1 d . . P
C1 C 0.3430(3) 0.4413(2) 0.1039(2) 0.0420(9) Uani 1 1 d . . .
C2 C 0.3106(4) 0.4888(2) 0.1775(3) 0.0429(9) Uani 1 1 d . . .
C3 C 0.1969(3) 0.4698(2) 0.1604(2) 0.0419(8) Uani 1 1 d . . .
C4 C 0.1392(3) 0.4626(2) 0.2282(2) 0.0410(8) Uani 1 1 d . . .
C5 C 0.0528(3) 0.4156(2) 0.2121(2) 0.0409(8) Uani 1 1 d . . .
C6 C 0.0047(3) 0.3882(3) 0.2889(3) 0.0432(9) Uani 1 1 d . . .
C7 C 0.0754(3) 0.3965(2) 0.3804(2) 0.0418(9) Uani 1 1 d . . .
C8 C 0.0665(3) 0.3276(2) 0.4387(3) 0.0439(9) Uani 1 1 d . . .
C9 C 0.1665(4) 0.3021(3) 0.4941(3) 0.0452(9) Uani 1 1 d . . .
C10 C 0.1883(3) 0.2213(2) 0.5294(2) 0.0423(9) Uani 1 1 d . . .
C11 C 0.1263(3) 0.1578(2) 0.4595(3) 0.0411(8) Uani 1 1 d . . .
C12 C 0.1907(3) 0.0987(3) 0.4138(3) 0.0477(9) Uani 1 1 d . . .
C13 C 0.1298(3) 0.0853(3) 0.3129(3) 0.0458(9) Uani 1 1 d . . .
C14 C 0.1946(3) 0.0795(3) 0.2390(3) 0.0509(10) Uani 1 1 d . . .
C15 C 0.1487(3) 0.1051(3) 0.1534(3) 0.0435(9) Uani 1 1 d . . .
C16 C 0.2058(3) 0.1267(2) 0.0866(3) 0.0405(8) Uani 1 1 d . . .
C17 C 0.1547(3) 0.1803(3) 0.0298(3) 0.0460(9) Uani 1 1 d . . .
C18 C 0.1912(4) 0.2199(3) -0.0446(3) 0.0477(10) Uani 1 1 d . . .
C19 C 0.1551(4) 0.3066(3) -0.0545(3) 0.0488(10) Uani 1 1 d . . .
C20 C 0.2498(4) 0.3467(3) -0.0085(3) 0.0464(9) Uani 1 1 d . . .
C21 C 0.2523(4) 0.4272(2) 0.0266(2) 0.0442(9) Uani 1 1 d . . .
C22 C 0.1655(3) 0.4347(2) 0.0765(2) 0.0414(8) Uani 1 1 d . . .
C23 C 0.0816(3) 0.3885(3) 0.0601(2) 0.0434(9) Uani 1 1 d . . .
C24 C 0.0253(3) 0.3774(3) 0.1284(3) 0.0425(9) Uani 1 1 d . . .
C25 C -0.0347(3) 0.3041(3) 0.1141(3) 0.0453(9) Uani 1 1 d . . .
C26 C -0.0137(3) 0.2606(3) 0.2031(3) 0.0415(8) Uani 1 1 d . . .
C27 C -0.0060(3) 0.3025(3) 0.2828(3) 0.0423(9) Uani 1 1 d . . .
C28 C 0.0306(3) 0.2695(2) 0.3674(2) 0.0401(8) Uani 1 1 d . . .
C29 C 0.0666(3) 0.1961(3) 0.3746(3) 0.0435(9) Uani 1 1 d . . .
C30 C 0.0642(3) 0.1546(2) 0.2960(3) 0.0429(9) Uani 1 1 d . . .
C31 C 0.0233(3) 0.1858(2) 0.2109(3) 0.0414(8) Uani 1 1 d . . .
C32 C 0.0467(3) 0.1456(2) 0.1305(3) 0.0418(8) Uani 1 1 d . . .
C33 C 0.0618(3) 0.2003(2) 0.0574(2) 0.0417(8) Uani 1 1 d . . .
C34 C 0.0145(4) 0.2681(3) 0.0403(3) 0.0534(11) Uani 1 1 d . . .
C35 C 0.0563(4) 0.3287(3) -0.0136(3) 0.0456(9) Uani 1 1 d . . .
C01 C 0.2500 -0.0643(5) 0.7500 0.0574(19) Uani 0.8478(19) 2 d S T P
C02 C 0.2034(5) -0.1058(4) 0.6739(4) 0.0577(14) Uani 0.8478(19) 1 d . . P
H02 H 0.1702 -0.0793 0.6210 0.069 Uiso 0.8478(19) 1 calc R U P
C03 C 0.2043(4) -0.1827(4) 0.6735(4) 0.0573(13) Uani 0.8478(19) 1 d . . P
H03 H 0.1733 -0.2096 0.6202 0.069 Uiso 0.8478(19) 1 calc R U P
C04 C 0.2500 -0.2223(5) 0.7500 0.0589(19) Uani 0.8478(19) 2 d S T P
H04 H 0.2500 -0.2765 0.7500 0.071 Uiso 0.8478(19) 2 calc R U P
C05 C 0.2500 0.0193(6) 0.7500 0.083(3) Uani 0.8478(19) 2 d S T P
H05A H 0.1793 0.0380 0.7447 0.124 Uiso 0.4239(9) 1 calc R U P
H05B H 0.2778 0.0380 0.6986 0.124 Uiso 0.4239(9) 1 calc R U P
H05C H 0.2928 0.0380 0.8066 0.124 Uiso 0.4239(9) 1 calc R U P
C06 C 0.830(2) 0.176(2) 0.835(3) 0.174(11) Uani 0.5 1 d . U P
C07 C 0.762(3) 0.1793(16) 0.8951(19) 0.160(9) Uani 0.5 1 d . U P
C08 C 0.6588(17) 0.2012(10) 0.8568(16) 0.093(6) Uani 0.5 1 d . . P
C08A C 0.624(5) 0.172(4) 0.818(4) 0.130(16) Uani 0.25 1 d . U P
C09 C 0.6220(12) 0.2155(9) 0.7914(15) 0.080(4) Uani 0.5 1 d . . P
C010 C 0.693(2) 0.2165(14) 0.727(2) 0.122(8) Uani 0.5 1 d . U P
C011 C 0.789(3) 0.1986(19) 0.723(2) 0.163(13) Uani 0.5 1 d . U P
C012 C 0.8134(4) 0.0404(3) 0.7862(3) 0.0554(11) Uani 1 1 d . . .
C013 C 0.9007(10) 0.0049(5) 0.8837(7) 0.130(4) 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'
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
Cl3A Cl3 C8 89.5(4) . .
Cl3 Cl3A Cl4 134.8(8) . .
Cl4A Cl4 C10 81.6(11) . .
Cl4A Cl4 Cl3A 161.0(13) . .
C10 Cl4 Cl3A 86.7(3) . .
Cl4 Cl4A C10 77.5(12) . .
Cl4 Cl4A Cl8 150.9(15) . 2
C10 Cl4A Cl8 80.8(5) . 2
Cl6A Cl5 C11 77.8(5) . .
Cl6A Cl5 Cl5A 164.7(8) . .
C11 Cl5 Cl5A 96.2(4) . .
Cl5 Cl5A C03 153.1(9) . 3_556
Cl5 Cl5A C02 120.4(8) . 3_556
C03 Cl5A C02 36.2(3) 3_556 3_556
C12 Cl6 Cl6A 71.0(3) . .
Cl5 Cl6A C11 71.0(7) . .
Cl5 Cl6A Cl6 146.1(9) . .
C11 Cl6A Cl6 88.1(4) . .
Cl7A Cl7 C13 96.9(7) . .
Cl7 Cl7A C13 53.0(6) . .
Cl8A Cl8 C18 97.9(4) . .
Cl8A Cl8 Cl4A 135.6(6) . 2
C18 Cl8 Cl4A 68.1(3) . 2
Cl9A Cl9 C19 93.3(4) . .
Cl9A Cl9 Cl03 122.6(6) . .
C19 Cl9 Cl03 67.5(4) . .
Cl9 Cl9A Cl10 121.7(6) . .
C21 Cl10 Cl9A 83.2(2) . .
Cl03 Cl13 C35 62.4(18) . .
Cl13 Cl03 C35 100(2) . .
Cl13 Cl03 Cl9 170(2) . .
C35 Cl03 Cl9 86.5(6) . .
C07 Cl14 C06 44.2(12) 1_454 1_454
C07 Cl14 C34 166.1(9) 1_454 .
C06 Cl14 C34 149.6(10) 1_454 .
C7 C1 C21 122.3(4) 2 .
C7 C1 C2 122.7(4) 2 .
C21 C1 C2 110.7(4) . .
C4 C2 C3 108.9(3) 2 .
C4 C2 C1 112.6(4) 2 .
C3 C2 C1 100.1(3) . .
C4 C2 Cl1 110.0(3) 2 .
C3 C2 Cl1 112.2(3) . .
C1 C2 Cl1 112.5(3) . .
C22 C3 C4 121.1(4) . .
C22 C3 C2 110.7(3) . .
C4 C3 C2 124.6(4) . .
C5 C4 C3 118.6(4) . .
C5 C4 C2 122.1(3) . 2
C3 C4 C2 117.3(4) . 2
C4 C5 C24 119.4(3) . .
C4 C5 C6 121.1(3) . .
C24 C5 C6 117.6(4) . .
C7 C6 C5 112.9(3) . .
C7 C6 C27 100.7(3) . .
C5 C6 C27 108.6(3) . .
C7 C6 Cl2 111.0(3) . .
C5 C6 Cl2 110.0(3) . .
C27 C6 Cl2 113.3(3) . .
C1 C7 C6 123.7(4) 2 .
C1 C7 C8 122.0(4) 2 .
C6 C7 C8 110.3(4) . .
C9 C8 C28 108.4(3) . .
C9 C8 C7 113.7(4) . .
C28 C8 C7 100.3(3) . .
C9 C8 Cl3 110.7(3) . .
C28 C8 Cl3 112.5(3) . .
C7 C8 Cl3 110.9(3) . .
C20 C9 C8 122.0(4) 2 .
C20 C9 C10 113.3(4) 2 .
C8 C9 C10 124.2(4) . .
C9 C10 C18 100.4(3) . 2
C9 C10 C11 112.0(3) . .
C18 C10 C11 116.5(3) 2 .
C9 C10 Cl4 105.3(3) . .
C18 C10 Cl4 110.0(3) 2 .
C11 C10 Cl4 111.5(3) . .
C9 C10 Cl4A 121.8(5) . .
C18 C10 Cl4A 93.0(6) 2 .
C11 C10 Cl4A 111.4(5) . .
Cl4 C10 Cl4A 20.9(4) . .
C29 C11 C12 99.0(3) . .
C29 C11 C10 110.4(3) . .
C12 C11 C10 118.7(3) . .
C29 C11 Cl5 105.6(3) . .
C12 C11 Cl5 110.0(3) . .
C10 C11 Cl5 111.6(2) . .
C29 C11 Cl6A 131.2(5) . .
C12 C11 Cl6A 86.4(5) . .
C10 C11 Cl6A 108.9(4) . .
Cl5 C11 Cl6A 31.2(5) . .
C16 C12 C13 109.9(3) 2 .
C16 C12 C11 111.8(4) 2 .
C13 C12 C11 107.5(3) . .
C16 C12 Cl6 103.3(3) 2 .
C13 C12 Cl6 113.2(3) . .
C11 C12 Cl6 111.3(3) . .
C30 C13 C14 108.9(3) . .
C30 C13 C12 102.1(3) . .
C14 C13 C12 116.9(4) . .
C30 C13 Cl7 108.3(3) . .
C14 C13 Cl7 108.8(3) . .
C12 C13 Cl7 111.3(3) . .
C30 C13 Cl7A 79.2(7) . .
C14 C13 Cl7A 127.1(5) . .
C12 C13 Cl7A 111.6(5) . .
Cl7 C13 Cl7A 30.1(6) . .
C15 C14 C14 116.6(4) . 2
C15 C14 C13 116.7(4) . .
C14 C14 C13 121.8(5) 2 .
C14 C15 C16 123.3(4) . .
C14 C15 C32 124.7(4) . .
C16 C15 C32 107.1(4) . .
C17 C16 C15 111.2(4) . .
C17 C16 C12 125.4(4) . 2
C15 C16 C12 123.2(4) . 2
C16 C17 C33 109.6(4) . .
C16 C17 C18 127.2(4) . .
C33 C17 C18 122.9(4) . .
C17 C18 C10 112.2(3) . 2
C17 C18 C19 112.4(3) . .
C10 C18 C19 106.0(4) 2 .
C17 C18 Cl8 101.1(3) . .
C10 C18 Cl8 113.0(3) 2 .
C19 C18 Cl8 112.2(3) . .
C20 C19 C18 101.5(4) . .
C20 C19 C35 112.7(3) . .
C18 C19 C35 116.5(4) . .
C20 C19 Cl9 105.5(3) . .
C18 C19 Cl9 109.1(3) . .
C35 C19 Cl9 110.7(3) . .
C9 C20 C19 113.2(4) 2 .
C9 C20 C21 122.2(4) 2 .
C19 C20 C21 124.4(4) . .
C22 C21 C20 107.0(4) . .
C22 C21 C1 99.7(3) . .
C20 C21 C1 112.3(4) . .
C22 C21 Cl10 112.0(3) . .
C20 C21 Cl10 112.0(3) . .
C1 C21 Cl10 113.0(3) . .
C23 C22 C3 120.7(4) . .
C23 C22 C21 122.7(4) . .
C3 C22 C21 112.1(4) . .
C22 C23 C24 119.2(4) . .
C22 C23 C35 126.6(4) . .
C24 C23 C35 111.9(4) . .
C23 C24 C5 120.8(4) . .
C23 C24 C25 110.9(4) . .
C5 C24 C25 124.6(4) . .
C24 C25 C26 107.9(3) . .
C24 C25 C34 99.5(4) . .
C26 C25 C34 114.0(4) . .
C24 C25 Cl11 112.4(3) . .
C26 C25 Cl11 109.9(3) . .
C34 C25 Cl11 112.7(3) . .
C27 C26 C31 117.4(4) . .
C27 C26 C25 117.7(4) . .
C31 C26 C25 122.9(3) . .
C26 C27 C28 121.4(4) . .
C26 C27 C6 124.4(4) . .
C28 C27 C6 110.2(4) . .
C29 C28 C27 120.8(4) . .
C29 C28 C8 122.2(4) . .
C27 C28 C8 112.1(4) . .
C28 C29 C30 118.6(4) . .
C28 C29 C11 126.6(4) . .
C30 C29 C11 114.0(4) . .
C29 C30 C31 121.1(4) . .
C29 C30 C13 111.8(4) . .
C31 C30 C13 125.5(4) . .
C30 C31 C26 120.5(4) . .
C30 C31 C32 117.2(4) . .
C26 C31 C32 120.3(4) . .
C31 C32 C15 111.3(3) . .
C31 C32 C33 112.1(3) . .
C15 C32 C33 102.7(3) . .
C31 C32 Cl12 111.6(3) . .
C15 C32 Cl12 109.6(3) . .
C33 C32 Cl12 109.1(3) . .
C34 C33 C17 124.0(4) . .
C34 C33 C32 125.2(4) . .
C17 C33 C32 108.1(4) . .
C33 C34 C35 121.1(4) . .
C33 C34 C25 118.4(4) . .
C35 C34 C25 111.0(4) . .
C33 C34 Cl14 92.5(4) . .
C35 C34 Cl14 105.6(3) . .
C25 C34 Cl14 103.5(3) . .
C34 C35 C23 98.2(3) . .
C34 C35 C19 117.2(4) . .
C23 C35 C19 111.9(4) . .
C34 C35 Cl03 121.8(7) . .
C23 C35 Cl03 113.4(7) . .
C19 C35 Cl03 95.3(6) . .
C34 C35 Cl13 108.3(3) . .
C23 C35 Cl13 107.1(3) . .
C19 C35 Cl13 112.9(3) . .
Cl03 C35 Cl13 17.8(5) . .
C02 C01 C02 117.0(8) . 2_556
C02 C01 C05 121.5(4) . .
C02 C01 C05 121.5(4) 2_556 .
C03 C02 C01 121.6(6) . .
C03 C02 Cl5A 62.7(5) . 3_556
C01 C02 Cl5A 165.3(5) . 3_556
C02 C03 C04 120.2(6) . .
C02 C03 Cl5A 81.1(6) . 3_556
C04 C03 Cl5A 153.1(6) . 3_556
C03 C04 C03 119.4(8) 2_556 .
C010 C06 C07 114(3) 2_656 .
C010 C06 C011 52(2) 2_656 2_656
C07 C06 C011 71(2) . 2_656
C010 C06 C011 24.2(18) 2_656 .
C07 C06 C011 121(3) . .
C011 C06 C011 50(2) 2_656 .
C010 C06 Cl14 119(3) 2_656 1_656
C07 C06 Cl14 65(2) . 1_656
C011 C06 Cl14 122(2) 2_656 1_656
C011 C06 Cl14 143(3) . 1_656
C06 C07 C08 116(3) . .
C06 C07 C011 62(2) . 2_656
C08 C07 C011 54.2(18) . 2_656
C06 C07 Cl14 71(2) . 1_656
C08 C07 Cl14 142(2) . 1_656
C011 C07 Cl14 120(2) 2_656 1_656
C06 C07 C08A 105(3) . .
C08 C07 C08A 22.2(17) . .
C011 C07 C08A 46(2) 2_656 .
Cl14 C07 C08A 160(3) 1_656 .
C08A C08 C09 53(5) . .
C08A C08 C07 118(5) . .
C09 C08 C07 132(2) . .
C08A C08 C011 73(4) . 2_656
C09 C08 C011 56.9(19) . 2_656
C07 C08 C011 76(2) . 2_656
C08 C08A C09 76(6) . .
C08 C08A C011 75(5) . 2_656
C09 C08A C011 59(4) . 2_656
C08 C08A C010 89(5) . .
C09 C08A C010 45(3) . .
C011 C08A C010 22.3(19) 2_656 .
C08 C08A C07 40(4) . .
C09 C08A C07 99(5) . .
C011 C08A C07 61(3) 2_656 .
C010 C08A C07 83(3) . .
C08A C09 C08 51(4) . .
C08A C09 C011 86(4) . 2_656
C08 C09 C011 80(2) . 2_656
C08A C09 C010 111(4) . .
C08 C09 C010 113(2) . .
C011 C09 C010 33.0(16) 2_656 .
C011 C010 C06 119(4) 2_656 2_656
C011 C010 C011 81(4) 2_656 .
C06 C010 C011 84(3) 2_656 .
C011 C010 C09 60(4) 2_656 .
C06 C010 C09 115(3) 2_656 .
C011 C010 C09 141(3) . .
C011 C010 C010 60(4) 2_656 2_656
C06 C010 C010 115(2) 2_656 2_656
C011 C010 C010 31.7(16) . 2_656
C09 C010 C010 114(3) . 2_656
C011 C010 C08A 45(4) 2_656 .
C06 C010 C08A 104(3) 2_656 .
C011 C010 C08A 122(3) . .
C09 C010 C08A 24.2(18) . .
C010 C010 C08A 105(3) 2_656 .
C010 C011 C09 87(5) 2_656 2_656
C010 C011 C010 88(5) 2_656 .
C09 C011 C010 152(4) 2_656 .
C010 C011 C011 65(3) 2_656 2_656
C09 C011 C011 152(4) 2_656 2_656
C010 C011 C011 34(2) . 2_656
C010 C011 C08A 113(6) 2_656 2_656
C09 C011 C08A 35(3) 2_656 2_656
C010 C011 C08A 158(5) . 2_656
C011 C011 C08A 160(3) 2_656 2_656
C010 C011 C08 129(5) 2_656 2_656
C09 C011 C08 42.8(15) 2_656 2_656
C010 C011 C08 130(4) . 2_656
C011 C011 C08 163(5) 2_656 2_656
C08A C011 C08 33(2) 2_656 2_656
C010 C011 C06 130(5) 2_656 2_656
C09 C011 C06 140(3) 2_656 2_656
C010 C011 C06 43.7(19) . 2_656
C011 C011 C06 66(3) 2_656 2_656
C08A C011 C06 116(4) 2_656 2_656
C08 C011 C06 98(3) 2_656 2_656
C010 C011 C06 36(3) 2_656 .
C09 C011 C06 96(3) 2_656 .
C010 C011 C06 97(3) . .
C011 C011 C06 64(2) 2_656 .
C08A C011 C06 103(4) 2_656 .
C08 C011 C06 133(3) 2_656 .
C06 C011 C06 122(3) 2_656 .
C010 C011 C07 168(5) 2_656 2_656
C09 C011 C07 93(2) 2_656 2_656
C010 C011 C07 86(3) . 2_656
C011 C011 C07 113(4) 2_656 2_656
C08A C011 C07 73(3) 2_656 2_656
C08 C011 C07 50.2(16) 2_656 2_656
C06 C011 C07 47.5(19) 2_656 2_656
C06 C011 C07 156(3) . 2_656
C013 C012 C012 149.7(5) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C2 1.816(4) .
Cl2 C6 1.815(4) .
Cl3 Cl3A 1.371(13) .
Cl3 C8 1.835(4) .
Cl3A Cl4 2.375(12) .
Cl4 Cl4A 0.659(14) .
Cl4 C10 1.801(4) .
Cl4A C10 1.825(12) .
Cl4A Cl8 2.474(15) 2
Cl5 Cl6A 0.981(16) .
Cl5 C11 1.788(4) .
Cl5 Cl5A 2.015(15) .
Cl5A C03 2.028(16) 3_556
Cl5A C02 2.256(16) 3_556
Cl6 C12 1.830(5) .
Cl6 Cl6A 2.198(15) .
Cl6A C11 1.848(11) .
Cl7 Cl7A 1.14(2) .
Cl7 C13 1.816(5) .
Cl7A C13 2.256(16) .
Cl8 Cl8A 1.254(12) .
Cl8 C18 1.823(5) .
Cl8 Cl4A 2.474(15) 2
Cl9 Cl9A 1.490(11) .
Cl9 C19 1.826(4) .
Cl9 Cl03 2.404(15) .
Cl9A Cl10 2.418(11) .
Cl10 C21 1.796(4) .
Cl11 C25 1.807(4) .
Cl12 C32 1.820(4) .
Cl13 Cl03 0.567(14) .
Cl13 C35 1.823(5) .
Cl03 C35 1.639(16) .
Cl14 C07 1.82(3) 1_454
Cl14 C06 1.90(4) 1_454
Cl14 C34 2.129(7) .
C1 C7 1.318(6) 2
C1 C21 1.514(6) .
C1 C2 1.518(5) .
C2 C4 1.512(5) 2
C2 C3 1.514(6) .
C3 C22 1.392(5) .
C3 C4 1.404(5) .
C4 C5 1.391(6) .
C4 C2 1.512(5) 2
C5 C24 1.409(6) .
C5 C6 1.510(5) .
C6 C7 1.508(6) .
C6 C27 1.511(6) .
C7 C1 1.318(6) 2
C7 C8 1.513(6) .
C8 C9 1.483(6) .
C8 C28 1.488(6) .
C9 C20 1.339(6) 2
C9 C10 1.520(6) .
C10 C18 1.566(6) 2
C10 C11 1.634(6) .
C11 C29 1.517(6) .
C11 C12 1.587(6) .
C12 C16 1.459(6) 2
C12 C13 1.587(6) .
C13 C30 1.485(6) .
C13 C14 1.544(5) .
C14 C15 1.386(6) .
C14 C14 1.438(9) 2
C15 C16 1.430(5) .
C15 C32 1.504(6) .
C16 C17 1.356(6) .
C16 C12 1.459(6) 2
C17 C33 1.422(6) .
C17 C18 1.482(6) .
C18 C10 1.566(6) 2
C18 C19 1.593(6) .
C19 C20 1.481(7) .
C19 C35 1.605(6) .
C20 C9 1.339(6) 2
C20 C21 1.507(6) .
C21 C22 1.505(5) .
C22 C23 1.357(6) .
C23 C24 1.404(5) .
C23 C35 1.516(6) .
C24 C25 1.504(7) .
C25 C26 1.519(5) .
C25 C34 1.537(6) .
C26 C27 1.394(6) .
C26 C31 1.399(6) .
C27 C28 1.396(5) .
C28 C29 1.369(6) .
C29 C30 1.386(6) .
C30 C31 1.399(6) .
C31 C32 1.488(5) .
C32 C33 1.506(6) .
C33 C34 1.346(6) .
C34 C35 1.510(6) .
C01 C02 1.392(8) .
C01 C02 1.392(8) 2_556
C01 C05 1.467(14) .
C02 C03 1.349(9) .
C02 Cl5A 2.256(16) 3_556
C03 C04 1.377(8) .
C03 Cl5A 2.028(16) 3_556
C04 C03 1.377(8) 2_556
C06 C010 1.16(4) 2_656
C06 C07 1.40(4) .
C06 C011 1.68(5) 2_656
C06 C011 1.71(5) .
C06 Cl14 1.90(4) 1_656
C07 C08 1.43(4) .
C07 C011 1.80(5) 2_656
C07 Cl14 1.82(3) 1_656
C07 C08A 1.96(7) .
C08 C08A 0.84(6) .
C08 C09 1.04(3) .
C08 C011 1.51(4) 2_656
C08A C09 0.86(6) .
C08A C011 1.49(6) 2_656
C08A C010 1.95(6) .
C09 C011 1.28(4) 2_656
C09 C010 1.48(3) .
C010 C011 0.81(3) 2_656
C010 C06 1.16(4) 2_656
C010 C011 1.33(3) .
C010 C010 1.53(6) 2_656
C011 C010 0.81(3) 2_656
C011 C09 1.28(4) 2_656
C011 C011 1.44(7) 2_656
C011 C08A 1.49(6) 2_656
C011 C08 1.51(4) 2_656
C011 C06 1.68(5) 2_656
C011 C07 1.80(5) 2_656
C012 C013 1.786(12) .
C012 C012 1.807(11) 2_656
