# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_c70cln2abs
_database_code_depnum_ccdc_archive 'CCDC 1937075'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov'
;Moscow State University
Russia
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[70]fullerene chloride VCl4 solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 Cl29.06 V0.71'
_chemical_formula_weight         1907.48

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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.7784(4)
_cell_length_b                   17.8911(4)
_cell_length_c                   17.4121(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.4870(10)
_cell_angle_gamma                90
_cell_volume                     6237.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    72000
_cell_measurement_theta_min      6.5
_cell_measurement_theta_max      59.2

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_F_000             3722
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.416
_shelx_estimated_absorpt_T_min   0.550
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  IPDS(Stoe)
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58842
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.258
_diffrn_reflns_theta_max         29.165
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8389
_reflns_number_gt                7955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Area
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8389
_refine_ls_number_parameters     476
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.35083(2) 0.66591(2) 0.51454(2) 0.01157(7) Uani 1 1 d . . . . .
Cl2 Cl 0.36690(2) 0.83549(2) 0.50364(2) 0.01242(7) Uani 1 1 d . . . . .
Cl3 Cl 0.36093(2) 0.98376(2) 0.33714(2) 0.01109(7) Uani 1 1 d . . . . .
Cl4 Cl 0.35825(2) 0.99454(2) 0.16020(2) 0.01258(8) Uani 1 1 d . . . . .
Cl5 Cl 0.41198(2) 0.92062(2) -0.00174(2) 0.01197(7) Uani 1 1 d . . . . .
Cl6 Cl 0.50432(2) 0.64406(2) -0.08807(2) 0.01288(8) Uani 1 1 d . . . . .
Cl7 Cl 0.40868(2) 0.41840(2) 0.24012(2) 0.00825(7) Uani 1 1 d . . . . .
Cl8 Cl 0.34411(2) 0.51021(2) 0.40170(2) 0.01039(7) Uani 1 1 d . . . . .
Cl9 Cl 0.24647(2) 0.78023(2) 0.37501(2) 0.01150(7) Uani 1 1 d . . . . .
Cl10 Cl 0.24477(2) 0.88777(2) 0.24620(2) 0.01105(7) Uani 1 1 d . . . . .
Cl11 Cl 0.34676(2) 0.68658(2) -0.07303(2) 0.01064(7) Uani 1 1 d . . . . .
Cl12 Cl 0.27196(2) 0.56746(2) 0.05616(2) 0.01003(7) Uani 1 1 d . . . . .
Cl13 Cl 0.20970(2) 0.65804(2) 0.21632(2) 0.00997(7) Uani 1 1 d . . . . .
Cl14 Cl 0.4488(4) 0.7758(4) -0.1006(4) 0.0107(19) Uani 0.0512(17) 1 d . U P . .
Cl15 Cl 0.4838(4) 1.0381(4) 0.1970(5) 0.014(2) Uani 0.0512(17) 1 d . . P . .
C1 C 0.39985(7) 0.69537(8) 0.44977(8) 0.0074(2) Uani 1 1 d . . . . .
C2 C 0.38359(7) 0.78121(8) 0.42502(8) 0.0075(2) Uani 1 1 d . . . . .
C3 C 0.44196(7) 0.81889(8) 0.40909(8) 0.0073(2) Uani 1 1 d . . . . .
C4 C 0.44165(7) 0.87066(8) 0.35206(9) 0.0072(2) Uani 1 1 d . . . . .
C5 C 0.38162(7) 0.90018(8) 0.29392(8) 0.0071(2) Uani 1 1 d . . . . .
C6 C 0.39894(7) 0.91292(8) 0.21064(8) 0.0071(2) Uani 1 1 d . . . . .
C7 C 0.47356(7) 0.91529(8) 0.21295(9) 0.0087(3) Uani 1 1 d . . . . .
C8 C 0.49102(7) 0.89086(8) 0.14774(8) 0.0074(3) Uani 1 1 d . . . . .
C9 C 0.44418(7) 0.85366(8) 0.07651(8) 0.0066(2) Uani 1 1 d . . . . .
C10 C 0.49013(7) 0.79971(8) 0.05097(8) 0.0068(2) Uani 1 1 d . . . . .
C11 C 0.47197(7) 0.73305(8) 0.01879(9) 0.0084(3) Uani 1 1 d . . . . .
C12 C 0.52304(7) 0.67389(8) 0.01429(8) 0.0069(2) Uani 1 1 d . . . . .
C13 C 0.49924(7) 0.61390(8) 0.06184(8) 0.0064(2) Uani 1 1 d . . . . .
C14 C 0.53973(7) 0.56876(8) 0.11900(8) 0.0064(2) Uani 1 1 d . . . . .
C15 C 0.51480(7) 0.53479(8) 0.17685(8) 0.0060(2) Uani 1 1 d . . . . .
C16 C 0.44804(7) 0.54214(8) 0.17645(8) 0.0057(2) Uani 1 1 d . . . . .
C17 C 0.42881(7) 0.51694(8) 0.24974(8) 0.0058(2) Uani 1 1 d . . . . .
C18 C 0.37305(7) 0.56310(8) 0.26610(8) 0.0062(2) Uani 1 1 d . . . . .
C19 C 0.38602(7) 0.57750(8) 0.35490(8) 0.0062(2) Uani 1 1 d . . . . .
C20 C 0.36980(7) 0.65643(8) 0.37167(8) 0.0068(2) Uani 1 1 d . . . . .
C21 C 0.32962(7) 0.69983(8) 0.31754(8) 0.0067(2) Uani 1 1 d . . . . .
C22 C 0.32312(7) 0.77869(8) 0.34664(9) 0.0078(3) Uani 1 1 d . . . . .
C23 C 0.32296(7) 0.84026(8) 0.27783(9) 0.0071(2) Uani 1 1 d . . . . .
C24 C 0.33160(7) 0.80314(8) 0.20382(8) 0.0070(2) Uani 1 1 d . . . . .
C25 C 0.36969(7) 0.84379(8) 0.16506(8) 0.0070(2) Uani 1 1 d . . . . .
C26 C 0.39012(7) 0.81364(8) 0.10145(8) 0.0065(2) Uani 1 1 d . . . . .
C27 C 0.37331(7) 0.73995(8) 0.07711(8) 0.0062(2) Uani 1 1 d . . . . .
C28 C 0.40647(7) 0.69781(8) 0.02273(8) 0.0062(2) Uani 1 1 d . . . . .
C29 C 0.43297(7) 0.62448(8) 0.06306(8) 0.0062(2) Uani 1 1 d . . . . .
C30 C 0.40619(7) 0.58773(8) 0.11842(8) 0.0060(2) Uani 1 1 d . . . . .
C31 C 0.33949(7) 0.61418(8) 0.12727(8) 0.0062(2) Uani 1 1 d . . . . .
C32 C 0.33338(7) 0.60633(8) 0.21180(8) 0.0063(2) Uani 1 1 d . . . . .
C33 C 0.29805(7) 0.67370(8) 0.23416(8) 0.0065(2) Uani 1 1 d . . . . .
C34 C 0.31465(7) 0.73069(8) 0.17978(8) 0.0064(2) Uani 1 1 d . . . . .
C35 C 0.33672(7) 0.69856(8) 0.11873(8) 0.0061(2) Uani 1 1 d . . . . .
V1 V 0.5000 0.17198(3) 0.2500 0.00921(13) Uani 0.7149(16) 2 d S T P . .
Cl01 Cl 0.41249(3) 0.23766(3) 0.21130(4) 0.01773(14) Uani 0.7149(16) 1 d . . P
. .
Cl02 Cl 0.49076(3) 0.10535(4) 0.34735(4) 0.02346(16) Uani 0.7149(16) 1 d . . P
. .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.7888(15) . ?
Cl2 C2 1.7864(15) . ?
Cl3 C5 1.7775(15) . ?
Cl4 C6 1.7950(15) . ?
Cl5 C9 1.8035(14) . ?
Cl6 C12 1.8006(14) . ?
Cl7 C17 1.8094(14) . ?
Cl8 C19 1.8030(15) . ?
Cl9 C22 1.7893(15) . ?
Cl10 C23 1.7854(15) . ?
Cl11 C28 1.8041(14) . ?
Cl12 C31 1.8092(14) . ?
Cl13 C33 1.8002(15) . ?
Cl14 C11 2.145(6) . ?
Cl15 Cl02 1.595(7) 2_665 ?
Cl15 Cl15 1.789(15) 2_655 ?
Cl15 C7 2.231(7) . ?
Cl15 V1 2.558(7) 1_565 ?
C1 C20 1.507(2) . ?
C1 C12 1.603(2) 2_655 ?
C1 C2 1.606(2) . ?
C2 C3 1.477(2) . ?
C2 C22 1.590(2) . ?
C3 C4 1.357(2) . ?
C3 C10 1.438(2) 2_655 ?
C4 C8 1.444(2) 2_655 ?
C4 C5 1.478(2) . ?
C5 C23 1.591(2) . ?
C5 C6 1.601(2) . ?
C6 C25 1.507(2) . ?
C6 C7 1.541(2) . ?
C7 C8 1.353(2) . ?
C7 C7 1.454(3) 2_655 ?
C8 C4 1.444(2) 2_655 ?
C8 C9 1.5112(19) . ?
C9 C26 1.491(2) . ?
C9 C10 1.506(2) . ?
C10 C11 1.329(2) . ?
C10 C3 1.438(2) 2_655 ?
C11 C12 1.516(2) . ?
C11 C28 1.518(2) . ?
C12 C13 1.517(2) . ?
C12 C1 1.604(2) 2_655 ?
C13 C14 1.380(2) . ?
C13 C29 1.396(2) . ?
C14 C15 1.3897(19) . ?
C14 C19 1.496(2) 2_655 ?
C15 C16 1.391(2) . ?
C15 C17 1.5196(19) 2_655 ?
C16 C30 1.4045(19) . ?
C16 C17 1.5046(19) . ?
C17 C18 1.511(2) . ?
C17 C15 1.5196(19) 2_655 ?
C18 C32 1.325(2) . ?
C18 C19 1.5190(19) . ?
C19 C14 1.496(2) 2_655 ?
C19 C20 1.499(2) . ?
C20 C21 1.330(2) . ?
C21 C33 1.4994(19) . ?
C21 C22 1.517(2) . ?
C22 C23 1.627(2) . ?
C23 C24 1.5025(19) . ?
C24 C25 1.377(2) . ?
C24 C34 1.379(2) . ?
C25 C26 1.396(2) . ?
C26 C27 1.4002(19) . ?
C27 C35 1.395(2) . ?
C27 C28 1.513(2) . ?
C28 C29 1.520(2) . ?
C29 C30 1.399(2) . ?
C30 C31 1.511(2) . ?
C31 C35 1.517(2) . ?
C31 C32 1.5172(19) . ?
C32 C33 1.515(2) . ?
C33 C34 1.493(2) . ?
C34 C35 1.3897(19) . ?
V1 Cl01 2.1182(6) 2_655 ?
V1 Cl01 2.1183(6) . ?
V1 Cl02 2.1225(6) . ?
V1 Cl02 2.1225(6) 2_655 ?
V1 Cl15 2.558(7) 1_545 ?
V1 Cl15 2.558(7) 2_645 ?
Cl02 Cl15 1.595(7) 2_645 ?

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
_geom_angle_publ_flag
Cl02 Cl15 Cl15 114.6(4) 2_665 2_655 ?
Cl02 Cl15 C7 149.1(5) 2_665 . ?
Cl15 Cl15 C7 83.9(2) 2_655 . ?
Cl02 Cl15 V1 55.8(2) 2_665 1_565 ?
Cl15 Cl15 V1 69.53(17) 2_655 1_565 ?
C7 Cl15 V1 152.3(4) . 1_565 ?
C20 C1 C12 111.80(12) . 2_655 ?
C20 C1 C2 101.13(11) . . ?
C12 C1 C2 116.77(12) 2_655 . ?
C20 C1 Cl1 105.33(10) . . ?
C12 C1 Cl1 111.17(9) 2_655 . ?
C2 C1 Cl1 109.66(10) . . ?
C3 C2 C22 110.62(12) . . ?
C3 C2 C1 111.24(12) . . ?
C22 C2 C1 105.34(11) . . ?
C3 C2 Cl2 103.47(10) . . ?
C22 C2 Cl2 113.74(10) . . ?
C1 C2 Cl2 112.59(10) . . ?
C4 C3 C10 109.21(13) . 2_655 ?
C4 C3 C2 127.25(13) . . ?
C10 C3 C2 123.31(13) 2_655 . ?
C3 C4 C8 110.72(13) . 2_655 ?
C3 C4 C5 125.69(14) . . ?
C8 C4 C5 123.50(13) 2_655 . ?
C4 C5 C23 110.27(12) . . ?
C4 C5 C6 108.57(12) . . ?
C23 C5 C6 106.46(11) . . ?
C4 C5 Cl3 105.42(10) . . ?
C23 C5 Cl3 112.40(10) . . ?
C6 C5 Cl3 113.70(10) . . ?
C25 C6 C7 107.33(12) . . ?
C25 C6 C5 101.74(11) . . ?
C7 C6 C5 116.64(12) . . ?
C25 C6 Cl4 109.81(10) . . ?
C7 C6 Cl4 109.25(10) . . ?
C5 C6 Cl4 111.63(10) . . ?
C8 C7 C7 115.85(16) . 2_655 ?
C8 C7 C6 117.54(13) . . ?
C7 C7 C6 122.67(17) 2_655 . ?
C8 C7 Cl15 99.1(2) . . ?
C7 C7 Cl15 92.1(2) 2_655 . ?
C6 C7 Cl15 98.8(2) . . ?
C7 C8 C4 123.74(13) . 2_655 ?
C7 C8 C9 124.94(14) . . ?
C4 C8 C9 107.62(12) 2_655 . ?
C26 C9 C10 111.37(12) . . ?
C26 C9 C8 110.03(12) . . ?
C10 C9 C8 101.81(11) . . ?
C26 C9 Cl5 112.49(10) . . ?
C10 C9 Cl5 109.83(10) . . ?
C8 C9 Cl5 110.81(10) . . ?
C11 C10 C3 123.33(14) . 2_655 ?
C11 C10 C9 124.66(13) . . ?
C3 C10 C9 108.78(12) 2_655 . ?
C10 C11 C12 121.65(13) . . ?
C10 C11 C28 120.72(13) . . ?
C12 C11 C28 111.15(12) . . ?
C10 C11 Cl14 93.1(2) . . ?
C12 C11 Cl14 100.3(2) . . ?
C28 C11 Cl14 102.7(2) . . ?
C11 C12 C13 97.53(11) . . ?
C11 C12 C1 116.94(12) . 2_655 ?
C13 C12 C1 113.21(12) . 2_655 ?
C11 C12 Cl6 106.79(10) . . ?
C13 C12 Cl6 108.35(10) . . ?
C1 C12 Cl6 112.74(10) 2_655 . ?
C14 C13 C29 118.86(13) . . ?
C14 C13 C12 125.66(13) . . ?
C29 C13 C12 112.28(12) . . ?
C13 C14 C15 120.34(13) . . ?
C13 C14 C19 122.61(13) . 2_655 ?
C15 C14 C19 112.31(12) . 2_655 ?
C14 C15 C16 121.28(13) . . ?
C14 C15 C17 110.40(12) . 2_655 ?
C16 C15 C17 124.60(12) . 2_655 ?
C15 C16 C30 118.90(13) . . ?
C15 C16 C17 117.23(12) . . ?
C30 C16 C17 122.04(13) . . ?
C16 C17 C18 112.76(12) . . ?
C16 C17 C15 109.31(11) . 2_655 ?
C18 C17 C15 100.63(11) . 2_655 ?
C16 C17 Cl7 108.71(9) . . ?
C18 C17 Cl7 112.35(10) . . ?
C15 C17 Cl7 112.95(10) 2_655 . ?
C32 C18 C17 123.16(13) . . ?
C32 C18 C19 122.33(13) . . ?
C17 C18 C19 110.38(12) . . ?
C14 C19 C20 107.86(12) 2_655 . ?
C14 C19 C18 100.35(11) 2_655 . ?
C20 C19 C18 111.72(12) . . ?
C14 C19 Cl8 112.11(10) 2_655 . ?
C20 C19 Cl8 112.36(10) . . ?
C18 C19 Cl8 111.78(10) . . ?
C21 C20 C19 122.92(13) . . ?
C21 C20 C1 113.59(13) . . ?
C19 C20 C1 123.43(13) . . ?
C20 C21 C33 122.27(13) . . ?
C20 C21 C22 113.66(13) . . ?
C33 C21 C22 123.94(12) . . ?
C21 C22 C2 101.10(11) . . ?
C21 C22 C23 111.50(11) . . ?
C2 C22 C23 117.31(12) . . ?
C21 C22 Cl9 105.76(10) . . ?
C2 C22 Cl9 108.68(10) . . ?
C23 C22 Cl9 111.47(10) . . ?
C24 C23 C5 100.81(11) . . ?
C24 C23 C22 110.81(11) . . ?
C5 C23 C22 118.41(11) . . ?
C24 C23 Cl10 104.66(10) . . ?
C5 C23 Cl10 108.94(10) . . ?
C22 C23 Cl10 111.86(10) . . ?
C25 C24 C34 118.78(13) . . ?
C25 C24 C23 113.76(13) . . ?
C34 C24 C23 126.62(13) . . ?
C24 C25 C26 121.41(13) . . ?
C24 C25 C6 112.28(13) . . ?
C26 C25 C6 124.71(13) . . ?
C25 C26 C27 119.98(13) . . ?
C25 C26 C9 117.24(13) . . ?
C27 C26 C9 120.69(13) . . ?
C35 C27 C26 117.97(13) . . ?
C35 C27 C28 117.60(12) . . ?
C26 C27 C28 122.69(13) . . ?
C27 C28 C11 112.65(12) . . ?
C27 C28 C29 108.08(11) . . ?
C11 C28 C29 99.25(11) . . ?
C27 C28 Cl11 108.55(10) . . ?
C11 C28 Cl11 114.09(10) . . ?
C29 C28 Cl11 113.93(10) . . ?
C13 C29 C30 121.48(13) . . ?
C13 C29 C28 110.31(12) . . ?
C30 C29 C28 124.21(13) . . ?
C29 C30 C16 119.00(13) . . ?
C29 C30 C31 117.87(12) . . ?
C16 C30 C31 121.14(13) . . ?
C30 C31 C35 108.28(12) . . ?
C30 C31 C32 112.74(12) . . ?
C35 C31 C32 100.17(11) . . ?
C30 C31 Cl12 110.51(10) . . ?
C35 C31 Cl12 113.00(10) . . ?
C32 C31 Cl12 111.76(10) . . ?
C18 C32 C33 122.20(13) . . ?
C18 C32 C31 123.30(13) . . ?
C33 C32 C31 110.32(12) . . ?
C34 C33 C21 106.60(12) . . ?
C34 C33 C32 99.82(11) . . ?
C21 C33 C32 112.34(12) . . ?
C34 C33 Cl13 113.23(10) . . ?
C21 C33 Cl13 112.21(10) . . ?
C32 C33 Cl13 111.94(10) . . ?
C24 C34 C35 120.76(13) . . ?
C24 C34 C33 122.22(13) . . ?
C35 C34 C33 112.45(12) . . ?
C34 C35 C27 120.99(13) . . ?
C34 C35 C31 110.39(12) . . ?
C27 C35 C31 124.59(13) . . ?
Cl01 V1 Cl01 112.61(4) 2_655 . ?
Cl01 V1 Cl02 108.09(2) 2_655 . ?
Cl01 V1 Cl02 108.21(3) . . ?
Cl01 V1 Cl02 108.21(3) 2_655 2_655 ?
Cl01 V1 Cl02 108.10(2) . 2_655 ?
Cl02 V1 Cl02 111.67(5) . 2_655 ?
Cl01 V1 Cl15 130.84(18) 2_655 1_545 ?
Cl01 V1 Cl15 112.68(17) . 1_545 ?
Cl02 V1 Cl15 74.38(18) . 1_545 ?
Cl02 V1 Cl15 38.46(18) 2_655 1_545 ?
Cl01 V1 Cl15 112.68(17) 2_655 2_645 ?
Cl01 V1 Cl15 130.84(18) . 2_645 ?
Cl02 V1 Cl15 38.46(18) . 2_645 ?
Cl02 V1 Cl15 74.38(18) 2_655 2_645 ?
Cl15 V1 Cl15 40.9(3) 1_545 2_645 ?
Cl15 Cl02 V1 85.7(3) 2_645 . ?

_refine_diff_density_max         1.000
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.083


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: VCl4'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c70cl26dis
_database_code_depnum_ccdc_archive 'CCDC 1937077'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov'
;Moscow State University
Russia
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[70]fullerene chloride toluene solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81.25 H12.87 Cl26'
_chemical_formula_weight         1910.54

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8780(10)
_cell_length_b                   15.1570(8)
_cell_length_c                   18.5810(10)
_cell_angle_alpha                91.294(10)
_cell_angle_beta                 99.799(8)
_cell_angle_gamma                102.931(8)
_cell_volume                     3476.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16000
_cell_measurement_theta_min      5
_cell_measurement_theta_max      32

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_F_000             1885
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.039
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52890
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.627
_diffrn_reflns_theta_max         37.137
_diffrn_reflns_theta_full        32.450
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measured_fraction_theta_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.772
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_point_group_measured_fraction_full 0.899
_reflns_number_total             13822
_reflns_number_gt                9980
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
There are several Cl atoms of a similar C70Cl26 molecule in the same 
crystallographic site. One toluene molecule is partially occupied. 
Other toluene molecules are strongly disodered and could not be 
localized.
;
_vrf_PLAT029_c70cl26dis          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.899 Why?  
RESPONSE: The use of a square detector and the presence of several shadows 
on the detector area may results in a somewhat low completeness.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+102.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.041(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13822
_refine_ls_number_parameters     1000
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.2057
_refine_ls_R_factor_gt           0.1789
_refine_ls_wR_factor_ref         0.3907
_refine_ls_wR_factor_gt          0.3823
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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) . ?

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
_geom_angle_publ_flag
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) . . ?

_refine_diff_density_max         1.406
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.221


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c70sb1f1
_database_code_depnum_ccdc_archive 'CCDC 1937076'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov'
;Moscow State University
Russia
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[70]fullerene chloride toluene solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86.44 H18.78 Cl26.30'
_chemical_formula_weight         1989.53

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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.
;

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'

_cell_length_a                   13.2571(9)
_cell_length_b                   17.5409(8)
_cell_length_c                   15.0840(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.831(4)
_cell_angle_gamma                90
_cell_volume                     3433.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36000
_cell_measurement_theta_min      4
_cell_measurement_theta_max      33

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_F_000             1969
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.094
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48602
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.887
_diffrn_reflns_theta_max         37.004
_diffrn_reflns_theta_full        32.450
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7788
_reflns_number_gt                6683
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The C70Cl26 molecule is situated on a two-fold axis. Many Cl atoms
are disordered, whereas Cl14 is an adiitional Cl atoms with a partial
occupancy of 0.15 resulting in an over stechiometry of C70Cl26.3.
One toluene molecule is situated on a two-fold axis whereas others
are disordered and not fully localized.
;
_vrf_PLAT434_c70sb1f1            
;
PROBLEM: Short Inter HL..HL Contact Cl10     ..Cl9A             2.42 Ang.  
RESPONSE: Many positions of Cl atoms (includinf Cl9A) are disordered so that
some contacts to these atoms are unrealistic.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7788
_refine_ls_number_parameters     630
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001

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 0.33349(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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 ?

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
_geom_angle_publ_flag
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 ?

_refine_diff_density_max         1.101
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.106


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
