# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_(C60Cl5)2a_Sb3
_database_code_depnum_ccdc_archive 'CCDC 2247739'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov' 'Moscow State University'
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 Cl10'
_chemical_formula_sum            'C120 Cl10'
_chemical_formula_weight         1795.70

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   19.474(3)
_cell_length_b                   11.2064(16)
_cell_length_c                   28.978(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6324.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    106(2)
_cell_measurement_reflns_used    4211
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.22

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             3560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.516
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      106(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            60820
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.817
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16733
_reflns_number_gt                12428
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.993

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
APEX3 (Bruker, 2019)
;
_computing_cell_refinement       
;
SAINT (Bruker, 2019)
;
_computing_data_reduction        
;
SAINT (Bruker, 2019), PLATON (Spek, 2020)
;
_computing_structure_solution    
;
SHELXT2014 (Sheldrick, 2015a)
;
_computing_structure_refinement  
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_molecular_graphics    
;
Mercury (Macrae et al., 2020)
;
_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)+(0.0587P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16733
_refine_ls_number_parameters     1192
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.003
_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 0.53893(9) 0.02244(15) 0.59083(7) 0.0169(5) Uani 0.907(6) 1 d . . P . .
Cl1B Cl 0.5375(12) 0.0572(19) 0.5463(10) 0.041(7) Uani 0.093(6) 1 d . . P . .
Cl2 Cl 0.43377(9) 0.01735(14) 0.70791(7) 0.0164(4) Uani 1 1 d . . . . .
Cl3 Cl 0.64647(7) 0.14698(14) 0.64651(6) 0.0179(3) Uani 1 1 d . . . . .
Cl4 Cl 0.59660(7) 0.24715(14) 0.49537(6) 0.0196(3) Uani 1 1 d . . . . .
Cl5 Cl 0.27205(8) 0.06448(14) 0.60233(6) 0.0202(3) Uani 1 1 d . . . . .
C1 C 0.5144(3) 0.1735(5) 0.6081(2) 0.0150(12) Uani 1 1 d . . . . .
C2 C 0.4950(3) 0.2350(6) 0.5624(2) 0.0145(12) Uani 1 1 d . . . . .
C3 C 0.4264(3) 0.2300(5) 0.5570(2) 0.0133(12) Uani 1 1 d . . . . .
C4 C 0.3949(3) 0.1849(5) 0.6000(2) 0.0123(12) Uani 1 1 d . . . . .
C5 C 0.4435(3) 0.1631(5) 0.6312(2) 0.0124(12) Uani 1 1 d . . . . .
C6 C 0.4319(3) 0.1645(5) 0.6818(2) 0.0127(12) Uani 1 1 d . . . . .
C7 C 0.4834(3) 0.2479(5) 0.7041(2) 0.0137(12) Uani 1 1 d . . . . .
C8 C 0.5439(3) 0.2807(5) 0.6842(2) 0.0144(12) Uani 1 1 d . . . . .
C9 C 0.5703(3) 0.2372(5) 0.6372(2) 0.0151(13) Uani 1 1 d . . . . .
C10 C 0.5937(3) 0.3540(5) 0.6159(2) 0.0140(12) Uani 1 1 d . . . . .
C11 C 0.5824(3) 0.3902(5) 0.5718(2) 0.0132(12) Uani 1 1 d . . . . .
C12 C 0.5403(3) 0.3188(5) 0.5371(2) 0.0120(12) Uani 1 1 d . . . . .
C13 C 0.4961(3) 0.4169(6) 0.5153(2) 0.0139(12) Uani 1 1 d . . . . .
C14 C 0.4269(3) 0.4079(6) 0.5084(2) 0.0157(13) Uani 1 1 d . . . . .
C15 C 0.3864(3) 0.2945(6) 0.5205(2) 0.0157(13) Uani 1 1 d . . . . .
C16 C 0.3226(3) 0.3493(6) 0.5438(2) 0.0138(12) Uani 1 1 d . . . . .
C17 C 0.2928(3) 0.3071(6) 0.5831(2) 0.0151(13) Uani 1 1 d . . . . .
C18 C 0.3204(3) 0.2012(5) 0.6105(2) 0.0122(12) Uani 1 1 d . . . . .
C19 C 0.3138(3) 0.2448(5) 0.6601(2) 0.0137(13) Uani 1 1 d . . . . .
C20 C 0.3641(3) 0.2287(6) 0.6922(2) 0.0136(12) Uani 1 1 d . . . . .
C21 C 0.3760(3) 0.3184(6) 0.7267(2) 0.0145(12) Uani 1 1 d . . . . .
C22 C 0.4486(3) 0.3294(6) 0.7345(2) 0.0128(13) Uani 1 1 d . . . . .
C23 C 0.4768(3) 0.4400(5) 0.7454(2) 0.0131(12) Uani 1 1 d . . . . .
C24 C 0.5402(3) 0.4743(6) 0.7238(2) 0.0132(12) Uani 1 1 d . . . . .
C25 C 0.5721(3) 0.3958(6) 0.6938(2) 0.0155(13) Uani 1 1 d . . . . .
C26 C 0.6027(3) 0.4406(6) 0.6517(3) 0.0131(14) Uani 1 1 d . . . . .
C27 C 0.6010(3) 0.5630(6) 0.6421(3) 0.0152(14) Uani 1 1 d . . . . .
C28 C 0.5880(3) 0.5996(5) 0.5956(2) 0.0142(13) Uani 1 1 d . . . . .
C29 C 0.5774(3) 0.5153(6) 0.5614(3) 0.0132(14) Uani 1 1 d . . . . .
C30 C 0.5249(3) 0.5319(6) 0.5273(2) 0.0145(12) Uani 1 1 d . . . . .
C31 C 0.4835(3) 0.6332(6) 0.5293(2) 0.0142(13) Uani 1 1 d . . . . .
C32 C 0.4110(3) 0.6219(6) 0.5211(2) 0.0169(14) Uani 1 1 d . . . . .
C33 C 0.3833(4) 0.5097(6) 0.5119(3) 0.0169(16) Uani 1 1 d . . . . .
C34 C 0.3194(3) 0.4750(7) 0.5333(3) 0.0165(13) Uani 1 1 d . . . . .
C35 C 0.2850(3) 0.5531(6) 0.5627(2) 0.0167(13) Uani 1 1 d . . . . .
C36 C 0.2540(4) 0.5086(5) 0.6037(3) 0.0153(15) Uani 1 1 d . . . . .
C37 C 0.2597(3) 0.3878(5) 0.6141(2) 0.0133(12) Uani 1 1 d . . . . .
C38 C 0.2720(3) 0.3506(5) 0.6615(2) 0.0135(12) Uani 1 1 d . . . . .
C39 C 0.2807(3) 0.4340(6) 0.6957(3) 0.0150(14) Uani 1 1 d . . . . .
C40 C 0.3334(3) 0.4193(6) 0.7294(2) 0.0146(13) Uani 1 1 d . . . . .
C41 C 0.3628(3) 0.5346(6) 0.7399(2) 0.0164(13) Uani 1 1 d . . . . .
C42 C 0.4326(3) 0.5448(6) 0.7478(2) 0.0157(13) Uani 1 1 d . . . . .
C43 C 0.4712(3) 0.6437(5) 0.7279(2) 0.0156(13) Uani 1 1 d . . . . .
C44 C 0.5371(3) 0.6003(6) 0.7134(3) 0.0179(13) Uani 1 1 d . . . . .
C45 C 0.5670(3) 0.6433(5) 0.6737(2) 0.0159(13) Uani 1 1 d . . . . .
C46 C 0.5319(3) 0.7314(5) 0.6459(2) 0.0171(13) Uani 1 1 d . . . . .
C47 C 0.5445(3) 0.7053(5) 0.5975(2) 0.0163(13) Uani 1 1 d . . . . .
C48 C 0.4932(3) 0.7213(5) 0.5649(2) 0.0171(14) Uani 1 1 d . . . . .
C49 C 0.4270(3) 0.7641(5) 0.5792(3) 0.0183(14) Uani 1 1 d . . . . .
C50 C 0.3758(3) 0.7030(6) 0.5523(3) 0.0191(14) Uani 1 1 d . . . . .
C51 C 0.3135(3) 0.6697(6) 0.5724(3) 0.0201(14) Uani 1 1 d . . . . .
C52 C 0.3008(3) 0.6972(6) 0.6201(2) 0.0181(13) Uani 1 1 d . . . . .
C53 C 0.2637(3) 0.5958(6) 0.6400(2) 0.0168(13) Uani 1 1 d . . . . .
C54 C 0.2765(3) 0.5610(6) 0.6847(3) 0.0164(15) Uani 1 1 d . . . . .
C55 C 0.3273(3) 0.6227(6) 0.7122(3) 0.0184(14) Uani 1 1 d . . . . .
C56 C 0.3638(3) 0.7177(5) 0.6937(2) 0.0170(13) Uani 1 1 d . . . . .
C57 C 0.4365(3) 0.7283(5) 0.7014(3) 0.0178(14) Uani 1 1 d . . . . .
C58 C 0.4680(3) 0.7732(5) 0.6594(2) 0.0186(14) Uani 1 1 d . . . . .
C59 C 0.4143(3) 0.7900(5) 0.6251(3) 0.0184(13) Uani 1 1 d . . . . .
C60 C 0.3498(3) 0.7558(5) 0.6467(3) 0.0198(14) Uani 1 1 d . . . . .
Cl1A Cl 0.21386(9) 0.48214(15) 0.40645(8) 0.0170(5) Uani 0.879(5) 1 d . . P . .
Cl1C Cl 0.2169(7) 0.4434(11) 0.4523(5) 0.020(4) Uani 0.121(5) 1 d . . P . .
Cl2A Cl 0.31848(9) 0.48788(13) 0.28999(7) 0.0167(4) Uani 1 1 d . . . . .
Cl3A Cl 0.10928(7) 0.35435(13) 0.34934(6) 0.0174(3) Uani 1 1 d . . . . .
Cl4A Cl 0.15834(8) 0.25662(15) 0.50266(6) 0.0218(3) Uani 1 1 d . . . . .
Cl5A Cl 0.48103(8) 0.44798(14) 0.39560(6) 0.0207(3) Uani 1 1 d . . . . .
C1A C 0.2402(3) 0.3312(5) 0.3898(2) 0.0166(13) Uani 1 1 d . . . . .
C2A C 0.2594(3) 0.2719(6) 0.4355(2) 0.0170(13) Uani 1 1 d . . . . .
C3A C 0.3290(3) 0.2793(6) 0.4410(2) 0.0159(13) Uani 1 1 d . . . . .
C4A C 0.3594(3) 0.3242(5) 0.3986(2) 0.0126(11) Uani 1 1 d . . . . .
C5A C 0.3099(3) 0.3441(5) 0.3670(2) 0.0150(12) Uani 1 1 d . . . . .
C6A C 0.3227(3) 0.3412(5) 0.3161(2) 0.0129(12) Uani 1 1 d . . . . .
C7A C 0.2722(3) 0.2553(5) 0.2936(2) 0.0148(13) Uani 1 1 d . . . . .
C8A C 0.2126(3) 0.2206(5) 0.3143(2) 0.0133(12) Uani 1 1 d . . . . .
C9A C 0.1856(3) 0.2653(5) 0.3603(2) 0.0138(12) Uani 1 1 d . . . . .
C10A C 0.1617(3) 0.1470(5) 0.3823(2) 0.0126(12) Uani 1 1 d . . . . .
C11A C 0.1741(3) 0.1133(5) 0.4263(2) 0.0137(13) Uani 1 1 d . . . . .
C12A C 0.2150(3) 0.1861(6) 0.4612(2) 0.0157(12) Uani 1 1 d . . . . .
C13A C 0.2601(3) 0.0899(6) 0.4829(2) 0.0159(13) Uani 1 1 d . . . . .
C14A C 0.3287(3) 0.1026(6) 0.4903(2) 0.0147(13) Uani 1 1 d . . . . .
C15A C 0.3687(3) 0.2155(6) 0.4775(2) 0.0142(12) Uani 1 1 d . . . . .
C16A C 0.4326(3) 0.1629(6) 0.4551(2) 0.0153(13) Uani 1 1 d . . . . .
C17A C 0.4629(3) 0.2055(6) 0.4154(2) 0.0156(13) Uani 1 1 d . . . . .
C18A C 0.4342(3) 0.3087(5) 0.3874(2) 0.0141(12) Uani 1 1 d . . . . .
C19A C 0.4414(3) 0.2656(5) 0.3380(2) 0.0136(12) Uani 1 1 d . . . . .
C20A C 0.3912(3) 0.2789(5) 0.3059(2) 0.0139(12) Uani 1 1 d . . . . .
C21A C 0.3812(3) 0.1882(5) 0.2717(2) 0.0133(12) Uani 1 1 d . . . . .
C22A C 0.3085(3) 0.1740(6) 0.2636(2) 0.0134(12) Uani 1 1 d . . . . .
C23A C 0.2815(3) 0.0623(6) 0.2534(2) 0.0166(13) Uani 1 1 d . . . . .
C24A C 0.2180(3) 0.0266(7) 0.2747(3) 0.0165(13) Uani 1 1 d . . . . .
C25A C 0.1854(3) 0.1043(6) 0.3050(2) 0.0148(13) Uani 1 1 d . . . . .
C26A C 0.1549(3) 0.0599(6) 0.3464(3) 0.0146(14) Uani 1 1 d . . . . .
C27A C 0.1575(3) -0.0610(6) 0.3567(3) 0.0162(14) Uani 1 1 d . . . . .
C28A C 0.1706(3) -0.0980(5) 0.4036(2) 0.0123(12) Uani 1 1 d . . . . .
C29A C 0.1799(3) -0.0116(6) 0.4371(3) 0.0143(15) Uani 1 1 d . . . . .
C30A C 0.2333(3) -0.0258(6) 0.4720(2) 0.0137(12) Uani 1 1 d . . . . .
C31A C 0.2752(3) -0.1255(6) 0.4705(2) 0.0173(13) Uani 1 1 d . . . . .
C32A C 0.3479(3) -0.1124(6) 0.4783(2) 0.0174(14) Uani 1 1 d . . . . .
C33A C 0.3733(4) 0.0011(5) 0.4869(3) 0.0165(17) Uani 1 1 d . . . . .
C34A C 0.4376(3) 0.0380(7) 0.4654(2) 0.0165(13) Uani 1 1 d . . . . .
C35A C 0.4730(3) -0.0403(6) 0.4377(2) 0.0168(13) Uani 1 1 d . . . . .
C36A C 0.5033(4) 0.0043(6) 0.3959(3) 0.0191(17) Uani 1 1 d . . . . .
C37A C 0.4973(3) 0.1254(6) 0.3847(2) 0.0157(13) Uani 1 1 d . . . . .
C38A C 0.4848(3) 0.1611(5) 0.3378(2) 0.0152(13) Uani 1 1 d . . . . .
C39A C 0.4770(3) 0.0756(6) 0.3034(3) 0.0153(14) Uani 1 1 d . . . . .
C40A C 0.4241(3) 0.0897(6) 0.2696(2) 0.0140(13) Uani 1 1 d . . . . .
C41A C 0.3961(3) -0.0272(6) 0.2596(2) 0.0152(12) Uani 1 1 d . . . . .
C42A C 0.3261(3) -0.0398(6) 0.2516(2) 0.0152(12) Uani 1 1 d . . . . .
C43A C 0.2897(3) -0.1413(6) 0.2711(3) 0.0188(15) Uani 1 1 d . . . . .
C44A C 0.2219(3) -0.0986(6) 0.2854(2) 0.0177(13) Uani 1 1 d . . . . .
C45A C 0.1926(3) -0.1423(5) 0.3257(2) 0.0149(12) Uani 1 1 d . . . . .
C46A C 0.2284(3) -0.2290(5) 0.3537(2) 0.0178(13) Uani 1 1 d . . . . .
C47A C 0.2152(3) -0.2023(5) 0.4018(2) 0.0174(13) Uani 1 1 d . . . . .
C48A C 0.2659(3) -0.2148(5) 0.4345(3) 0.0168(13) Uani 1 1 d . . . . .
C49A C 0.3339(3) -0.2565(6) 0.4209(3) 0.0181(14) Uani 1 1 d . . . . .
C50A C 0.3838(3) -0.1922(6) 0.4476(2) 0.0204(14) Uani 1 1 d . . . . .
C51A C 0.4451(3) -0.1582(6) 0.4278(3) 0.0187(14) Uani 1 1 d . . . . .
C52A C 0.4588(3) -0.1847(6) 0.3797(3) 0.0206(14) Uani 1 1 d . . . . .
C53A C 0.4950(3) -0.0845(6) 0.3600(3) 0.0184(13) Uani 1 1 d . . . . .
C54A C 0.4824(3) -0.0512(6) 0.3146(3) 0.0187(15) Uani 1 1 d . . . . .
C55A C 0.4314(3) -0.1130(6) 0.2872(3) 0.0171(13) Uani 1 1 d . . . . .
C56A C 0.3970(4) -0.2105(6) 0.3066(3) 0.0208(14) Uani 1 1 d . . . . .
C57A C 0.3243(3) -0.2227(6) 0.2980(3) 0.0210(15) Uani 1 1 d . . . . .
C58A C 0.2931(3) -0.2681(5) 0.3402(3) 0.0197(14) Uani 1 1 d . . . . .
C59A C 0.3466(4) -0.2827(5) 0.3748(3) 0.0215(15) Uani 1 1 d . . . . .
C60A C 0.4111(3) -0.2467(6) 0.3535(3) 0.0205(15) Uani 1 1 d . U . . .


_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 Cl1B 1.35(3) . ?
Cl1 C1 1.828(6) . ?
Cl1B C2 2.21(2) . ?
Cl1B C1 2.26(2) . ?
Cl2 C6 1.815(6) . ?
Cl3 C9 1.815(6) . ?
Cl4 C12 1.820(6) . ?
Cl5 C18 1.814(6) . ?
C1 C2 1.538(9) . ?
C1 C5 1.540(8) . ?
C1 C9 1.553(9) . ?
C2 C3 1.348(8) . ?
C2 C12 1.481(8) . ?
C3 C4 1.477(9) . ?
C3 C15 1.499(9) . ?
C4 C5 1.330(9) . ?
C4 C18 1.493(8) . ?
C5 C6 1.484(9) . ?
C6 C7 1.515(8) . ?
C6 C20 1.532(8) . ?
C7 C8 1.362(8) . ?
C7 C22 1.439(9) . ?
C8 C25 1.430(9) . ?
C8 C9 1.534(9) . ?
C9 C10 1.517(9) . ?
C10 C11 1.359(9) . ?
C10 C26 1.431(9) . ?
C11 C29 1.437(8) . ?
C11 C12 1.525(9) . ?
C12 C13 1.532(9) . ?
C13 C14 1.366(8) . ?
C13 C30 1.448(9) . ?
C14 C33 1.426(9) . ?
C14 C15 1.536(9) . ?
C15 C16 1.542(9) . ?
C15 C15A 1.567(7) . ?
C16 C17 1.363(9) . ?
C16 C34 1.443(9) . ?
C17 C37 1.428(9) . ?
C17 C18 1.527(9) . ?
C18 C19 1.523(9) . ?
C19 C20 1.362(9) . ?
C19 C38 1.439(8) . ?
C20 C21 1.438(9) . ?
C21 C40 1.405(8) . ?
C21 C22 1.437(8) . ?
C22 C23 1.392(8) . ?
C23 C24 1.438(9) . ?
C23 C42 1.457(9) . ?
C24 C25 1.383(9) . ?
C24 C44 1.444(9) . ?
C25 C26 1.448(9) . ?
C26 C27 1.400(10) . ?
C27 C28 1.432(10) . ?
C27 C45 1.443(9) . ?
C28 C29 1.384(10) . ?
C28 C47 1.458(8) . ?
C29 C30 1.434(10) . ?
C30 C31 1.393(9) . ?
C31 C32 1.438(9) . ?
C31 C48 1.441(10) . ?
C32 C33 1.393(10) . ?
C32 C50 1.453(9) . ?
C33 C34 1.443(10) . ?
C34 C35 1.394(10) . ?
C35 C36 1.423(10) . ?
C35 C51 1.446(9) . ?
C36 C37 1.391(8) . ?
C36 C53 1.447(10) . ?
C37 C38 1.456(9) . ?
C38 C39 1.372(9) . ?
C39 C40 1.427(10) . ?
C39 C54 1.461(10) . ?
C40 C41 1.446(9) . ?
C41 C42 1.383(9) . ?
C41 C55 1.448(9) . ?
C42 C43 1.458(9) . ?
C43 C57 1.396(9) . ?
C43 C44 1.434(9) . ?
C44 C45 1.378(10) . ?
C45 C46 1.447(9) . ?
C46 C58 1.386(9) . ?
C46 C47 1.451(10) . ?
C47 C48 1.388(10) . ?
C48 C49 1.436(9) . ?
C49 C59 1.386(10) . ?
C49 C50 1.438(10) . ?
C50 C51 1.398(9) . ?
C51 C52 1.439(10) . ?
C52 C60 1.391(10) . ?
C52 C53 1.465(9) . ?
C53 C54 1.375(10) . ?
C54 C55 1.447(10) . ?
C55 C56 1.387(9) . ?
C56 C57 1.439(9) . ?
C56 C60 1.452(10) . ?
C57 C58 1.451(10) . ?
C58 C59 1.454(10) . ?
C59 C60 1.455(9) . ?
Cl1A Cl1C 1.399(15) . ?
Cl1A C1A 1.831(6) . ?
Cl1C C2A 2.147(14) . ?
Cl1C C1A 2.249(15) . ?
Cl2A C6A 1.812(6) . ?
Cl3A C9A 1.818(6) . ?
Cl4A C12A 1.812(6) . ?
Cl5A C18A 1.823(6) . ?
C1A C5A 1.517(9) . ?
C1A C2A 1.528(9) . ?
C1A C9A 1.552(8) . ?
C2A C3A 1.366(9) . ?
C2A C12A 1.492(9) . ?
C3A C4A 1.454(9) . ?
C3A C15A 1.494(9) . ?
C4A C5A 1.348(9) . ?
C4A C18A 1.504(8) . ?
C5A C6A 1.495(9) . ?
C6A C7A 1.525(8) . ?
C6A C20A 1.535(8) . ?
C7A C8A 1.365(9) . ?
C7A C22A 1.442(9) . ?
C8A C25A 1.431(8) . ?
C8A C9A 1.518(9) . ?
C9A C10A 1.543(8) . ?
C10A C11A 1.350(9) . ?
C10A C26A 1.432(10) . ?
C11A C29A 1.439(8) . ?
C11A C12A 1.524(9) . ?
C12A C13A 1.526(9) . ?
C13A C14A 1.362(9) . ?
C13A C30A 1.433(9) . ?
C14A C33A 1.434(9) . ?
C14A C15A 1.530(9) . ?
C15A C16A 1.523(8) . ?
C16A C17A 1.377(9) . ?
C16A C34A 1.434(9) . ?
C17A C37A 1.432(9) . ?
C17A C18A 1.518(9) . ?
C18A C19A 1.517(9) . ?
C19A C20A 1.357(9) . ?
C19A C38A 1.445(8) . ?
C20A C21A 1.434(9) . ?
C21A C40A 1.384(8) . ?
C21A C22A 1.445(8) . ?
C22A C23A 1.388(9) . ?
C23A C42A 1.437(9) . ?
C23A C24A 1.438(9) . ?
C24A C25A 1.392(10) . ?
C24A C44A 1.439(9) . ?
C25A C26A 1.428(10) . ?
C26A C27A 1.388(10) . ?
C27A C28A 1.444(10) . ?
C27A C45A 1.450(9) . ?
C28A C29A 1.383(10) . ?
C28A C47A 1.459(8) . ?
C29A C30A 1.458(10) . ?
C30A C31A 1.384(9) . ?
C31A C32A 1.443(9) . ?
C31A C48A 1.456(10) . ?
C32A C33A 1.387(9) . ?
C32A C50A 1.443(10) . ?
C33A C34A 1.459(10) . ?
C34A C35A 1.375(10) . ?
C35A C36A 1.438(11) . ?
C35A C51A 1.457(9) . ?
C36A C37A 1.400(9) . ?
C36A C53A 1.448(11) . ?
C37A C38A 1.437(9) . ?
C38A C39A 1.391(10) . ?
C39A C40A 1.430(9) . ?
C39A C54A 1.462(9) . ?
C40A C41A 1.449(9) . ?
C41A C42A 1.390(9) . ?
C41A C55A 1.427(10) . ?
C42A C43A 1.455(9) . ?
C43A C57A 1.375(10) . ?
C43A C44A 1.463(9) . ?
C44A C45A 1.388(9) . ?
C45A C46A 1.445(9) . ?
C46A C58A 1.390(9) . ?
C46A C47A 1.449(10) . ?
C47A C48A 1.376(9) . ?
C48A C49A 1.458(9) . ?
C49A C59A 1.389(10) . ?
C49A C50A 1.437(10) . ?
C50A C51A 1.379(9) . ?
C51A C52A 1.450(10) . ?
C52A C60A 1.386(10) . ?
C52A C53A 1.444(9) . ?
C53A C54A 1.389(11) . ?
C54A C55A 1.448(10) . ?
C55A C56A 1.400(9) . ?
C56A C60A 1.443(11) . ?
C56A C57A 1.445(9) . ?
C57A C58A 1.459(10) . ?
C58A C59A 1.455(10) . ?
C59A C60A 1.457(10) . ?

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
Cl1B Cl1 C1 89.3(8) . . ?
Cl1 Cl1B C2 93.8(12) . . ?
Cl1 Cl1B C1 54.1(8) . . ?
C2 Cl1B C1 40.3(4) . . ?
C2 C1 C5 100.8(5) . . ?
C2 C1 C9 115.7(5) . . ?
C5 C1 C9 115.2(5) . . ?
C2 C1 Cl1 104.1(4) . . ?
C5 C1 Cl1 106.5(4) . . ?
C9 C1 Cl1 113.1(4) . . ?
C2 C1 Cl1B 68.1(7) . . ?
C5 C1 Cl1B 118.7(7) . . ?
C9 C1 Cl1B 123.9(7) . . ?
Cl1 C1 Cl1B 36.6(6) . . ?
C3 C2 C12 124.0(6) . . ?
C3 C2 C1 108.9(5) . . ?
C12 C2 C1 124.3(5) . . ?
C3 C2 Cl1B 108.1(7) . . ?
C12 C2 Cl1B 104.2(8) . . ?
C1 C2 Cl1B 71.6(8) . . ?
C2 C3 C4 109.1(6) . . ?
C2 C3 C15 125.2(6) . . ?
C4 C3 C15 123.0(5) . . ?
C5 C4 C3 110.0(5) . . ?
C5 C4 C18 125.0(6) . . ?
C3 C4 C18 122.2(5) . . ?
C4 C5 C6 124.1(6) . . ?
C4 C5 C1 109.1(6) . . ?
C6 C5 C1 124.5(5) . . ?
C5 C6 C7 109.0(5) . . ?
C5 C6 C20 109.3(5) . . ?
C7 C6 C20 101.4(5) . . ?
C5 C6 Cl2 113.5(4) . . ?
C7 C6 Cl2 111.7(4) . . ?
C20 C6 Cl2 111.3(4) . . ?
C8 C7 C22 119.7(6) . . ?
C8 C7 C6 124.0(6) . . ?
C22 C7 C6 109.9(5) . . ?
C7 C8 C25 119.5(6) . . ?
C7 C8 C9 125.4(6) . . ?
C25 C8 C9 109.3(5) . . ?
C10 C9 C8 100.8(5) . . ?
C10 C9 C1 112.7(5) . . ?
C8 C9 C1 113.2(5) . . ?
C10 C9 Cl3 107.2(4) . . ?
C8 C9 Cl3 108.6(4) . . ?
C1 C9 Cl3 113.4(4) . . ?
C11 C10 C26 120.0(6) . . ?
C11 C10 C9 126.3(6) . . ?
C26 C10 C9 109.1(6) . . ?
C10 C11 C29 119.9(6) . . ?
C10 C11 C12 123.4(6) . . ?
C29 C11 C12 109.7(6) . . ?
C2 C12 C11 109.1(5) . . ?
C2 C12 C13 109.0(5) . . ?
C11 C12 C13 101.4(5) . . ?
C2 C12 Cl4 114.1(4) . . ?
C11 C12 Cl4 110.2(4) . . ?
C13 C12 Cl4 112.4(4) . . ?
C14 C13 C30 118.9(6) . . ?
C14 C13 C12 124.2(6) . . ?
C30 C13 C12 108.8(5) . . ?
C13 C14 C33 121.2(6) . . ?
C13 C14 C15 122.2(6) . . ?
C33 C14 C15 109.9(6) . . ?
C3 C15 C14 107.1(5) . . ?
C3 C15 C16 107.6(5) . . ?
C14 C15 C16 100.7(5) . . ?
C3 C15 C15A 113.7(5) . . ?
C14 C15 C15A 113.4(5) . . ?
C16 C15 C15A 113.3(4) . . ?
C17 C16 C34 119.8(6) . . ?
C17 C16 C15 124.8(6) . . ?
C34 C16 C15 109.3(5) . . ?
C16 C17 C37 119.8(6) . . ?
C16 C17 C18 123.7(6) . . ?
C37 C17 C18 109.0(6) . . ?
C4 C18 C19 108.3(5) . . ?
C4 C18 C17 109.4(5) . . ?
C19 C18 C17 102.2(5) . . ?
C4 C18 Cl5 112.0(4) . . ?
C19 C18 Cl5 110.5(4) . . ?
C17 C18 Cl5 113.9(4) . . ?
C20 C19 C38 119.8(6) . . ?
C20 C19 C18 122.7(6) . . ?
C38 C19 C18 109.8(6) . . ?
C19 C20 C21 119.9(6) . . ?
C19 C20 C6 123.2(6) . . ?
C21 C20 C6 109.0(5) . . ?
C40 C21 C22 120.3(6) . . ?
C40 C21 C20 120.4(6) . . ?
C22 C21 C20 109.1(5) . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 C7 121.3(6) . . ?
C21 C22 C7 108.2(6) . . ?
C22 C23 C24 118.5(6) . . ?
C22 C23 C42 119.7(6) . . ?
C24 C23 C42 108.2(5) . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 C44 120.7(6) . . ?
C23 C24 C44 108.4(6) . . ?
C24 C25 C8 121.7(6) . . ?
C24 C25 C26 119.5(6) . . ?
C8 C25 C26 107.8(6) . . ?
C27 C26 C10 121.1(6) . . ?
C27 C26 C25 119.8(6) . . ?
C10 C26 C25 109.0(6) . . ?
C26 C27 C28 118.2(6) . . ?
C26 C27 C45 119.7(6) . . ?
C28 C27 C45 109.7(6) . . ?
C29 C28 C27 120.3(6) . . ?
C29 C28 C47 119.7(6) . . ?
C27 C28 C47 107.4(6) . . ?
C28 C29 C30 120.7(6) . . ?
C28 C29 C11 120.4(7) . . ?
C30 C29 C11 108.6(6) . . ?
C31 C30 C29 119.4(6) . . ?
C31 C30 C13 120.8(6) . . ?
C29 C30 C13 109.1(6) . . ?
C30 C31 C32 119.3(6) . . ?
C30 C31 C48 120.8(6) . . ?
C32 C31 C48 107.8(6) . . ?
C33 C32 C31 119.4(6) . . ?
C33 C32 C50 120.1(6) . . ?
C31 C32 C50 107.8(6) . . ?
C32 C33 C14 120.4(6) . . ?
C32 C33 C34 119.6(7) . . ?
C14 C33 C34 109.2(6) . . ?
C35 C34 C16 120.3(6) . . ?
C35 C34 C33 120.5(7) . . ?
C16 C34 C33 108.4(6) . . ?
C34 C35 C36 119.7(6) . . ?
C34 C35 C51 120.1(6) . . ?
C36 C35 C51 108.5(6) . . ?
C37 C36 C35 119.1(6) . . ?
C37 C36 C53 119.4(7) . . ?
C35 C36 C53 108.3(6) . . ?
C36 C37 C17 121.2(6) . . ?
C36 C37 C38 119.7(6) . . ?
C17 C37 C38 109.7(5) . . ?
C39 C38 C19 120.8(6) . . ?
C39 C38 C37 120.4(6) . . ?
C19 C38 C37 107.6(5) . . ?
C38 C39 C40 120.2(6) . . ?
C38 C39 C54 120.0(6) . . ?
C40 C39 C54 107.5(6) . . ?
C21 C40 C39 118.8(6) . . ?
C21 C40 C41 119.8(6) . . ?
C39 C40 C41 109.0(6) . . ?
C42 C41 C40 119.9(6) . . ?
C42 C41 C55 120.3(6) . . ?
C40 C41 C55 107.7(6) . . ?
C41 C42 C23 120.4(6) . . ?
C41 C42 C43 120.3(6) . . ?
C23 C42 C43 106.8(5) . . ?
C57 C43 C44 120.1(6) . . ?
C57 C43 C42 119.0(6) . . ?
C44 C43 C42 108.6(5) . . ?
C45 C44 C43 120.3(6) . . ?
C45 C44 C24 119.8(6) . . ?
C43 C44 C24 108.0(6) . . ?
C44 C45 C27 120.3(6) . . ?
C44 C45 C46 120.3(6) . . ?
C27 C45 C46 106.8(6) . . ?
C58 C46 C45 119.8(6) . . ?
C58 C46 C47 119.6(6) . . ?
C45 C46 C47 108.7(6) . . ?
C48 C47 C46 120.6(6) . . ?
C48 C47 C28 119.8(6) . . ?
C46 C47 C28 107.4(6) . . ?
C47 C48 C49 119.6(6) . . ?
C47 C48 C31 119.6(6) . . ?
C49 C48 C31 108.6(6) . . ?
C59 C49 C48 120.4(6) . . ?
C59 C49 C50 119.8(6) . . ?
C48 C49 C50 107.9(6) . . ?
C51 C50 C49 120.2(7) . . ?
C51 C50 C32 120.1(6) . . ?
C49 C50 C32 107.9(5) . . ?
C50 C51 C52 119.5(7) . . ?
C50 C51 C35 119.6(6) . . ?
C52 C51 C35 108.3(6) . . ?
C60 C52 C51 121.1(6) . . ?
C60 C52 C53 119.2(6) . . ?
C51 C52 C53 107.2(6) . . ?
C54 C53 C36 121.1(6) . . ?
C54 C53 C52 120.0(6) . . ?
C36 C53 C52 107.6(6) . . ?
C53 C54 C55 120.5(6) . . ?
C53 C54 C39 119.4(6) . . ?
C55 C54 C39 107.9(6) . . ?
C56 C55 C54 120.2(7) . . ?
C56 C55 C41 119.6(6) . . ?
C54 C55 C41 107.8(6) . . ?
C55 C56 C57 120.4(6) . . ?
C55 C56 C60 119.5(6) . . ?
C57 C56 C60 107.8(6) . . ?
C43 C57 C56 120.4(6) . . ?
C43 C57 C58 119.5(6) . . ?
C56 C57 C58 108.3(6) . . ?
C46 C58 C57 119.9(6) . . ?
C46 C58 C59 119.7(7) . . ?
C57 C58 C59 108.3(6) . . ?
C49 C59 C58 120.1(6) . . ?
C49 C59 C60 120.7(6) . . ?
C58 C59 C60 107.0(6) . . ?
C52 C60 C56 120.6(6) . . ?
C52 C60 C59 118.7(6) . . ?
C56 C60 C59 108.6(6) . . ?
Cl1C Cl1A C1A 87.2(6) . . ?
Cl1A Cl1C C2A 94.6(7) . . ?
Cl1A Cl1C C1A 54.4(5) . . ?
C2A Cl1C C1A 40.6(3) . . ?
C5A C1A C2A 101.6(5) . . ?
C5A C1A C9A 114.7(6) . . ?
C2A C1A C9A 116.0(5) . . ?
C5A C1A Cl1A 106.1(4) . . ?
C2A C1A Cl1A 104.0(4) . . ?
C9A C1A Cl1A 113.1(4) . . ?
C5A C1A Cl1C 118.5(5) . . ?
C2A C1A Cl1C 66.1(5) . . ?
C9A C1A Cl1C 124.9(5) . . ?
Cl1A C1A Cl1C 38.4(4) . . ?
C3A C2A C12A 123.8(6) . . ?
C3A C2A C1A 108.4(6) . . ?
C12A C2A C1A 124.8(5) . . ?
C3A C2A Cl1C 107.6(6) . . ?
C12A C2A Cl1C 103.9(6) . . ?
C1A C2A Cl1C 73.3(5) . . ?
C2A C3A C4A 109.1(6) . . ?
C2A C3A C15A 124.5(6) . . ?
C4A C3A C15A 123.6(5) . . ?
C5A C4A C3A 109.9(5) . . ?
C5A C4A C18A 124.5(6) . . ?
C3A C4A C18A 122.5(5) . . ?
C4A C5A C6A 123.1(6) . . ?
C4A C5A C1A 109.1(6) . . ?
C6A C5A C1A 125.3(6) . . ?
C5A C6A C7A 109.2(5) . . ?
C5A C6A C20A 110.2(5) . . ?
C7A C6A C20A 101.0(5) . . ?
C5A C6A Cl2A 112.6(4) . . ?
C7A C6A Cl2A 111.4(4) . . ?
C20A C6A Cl2A 111.8(4) . . ?
C8A C7A C22A 120.1(5) . . ?
C8A C7A C6A 122.7(6) . . ?
C22A C7A C6A 110.0(5) . . ?
C7A C8A C25A 119.4(6) . . ?
C7A C8A C9A 126.0(6) . . ?
C25A C8A C9A 109.7(5) . . ?
C8A C9A C10A 100.6(5) . . ?
C8A C9A C1A 113.9(5) . . ?
C10A C9A C1A 112.9(5) . . ?
C8A C9A Cl3A 108.0(4) . . ?
C10A C9A Cl3A 107.3(4) . . ?
C1A C9A Cl3A 113.3(4) . . ?
C11A C10A C26A 120.8(6) . . ?
C11A C10A C9A 125.1(6) . . ?
C26A C10A C9A 108.2(6) . . ?
C10A C11A C29A 119.5(6) . . ?
C10A C11A C12A 124.8(6) . . ?
C29A C11A C12A 109.5(6) . . ?
C2A C12A C11A 108.4(5) . . ?
C2A C12A C13A 109.1(5) . . ?
C11A C12A C13A 101.3(5) . . ?
C2A C12A Cl4A 113.7(5) . . ?
C11A C12A Cl4A 110.9(4) . . ?
C13A C12A Cl4A 112.7(5) . . ?
C14A C13A C30A 119.1(6) . . ?
C14A C13A C12A 123.8(6) . . ?
C30A C13A C12A 109.8(6) . . ?
C13A C14A C33A 120.0(6) . . ?
C13A C14A C15A 123.2(6) . . ?
C33A C14A C15A 109.4(5) . . ?
C3A C15A C16A 107.8(5) . . ?
C3A C15A C14A 107.6(5) . . ?
C16A C15A C14A 101.4(5) . . ?
C3A C15A C15 114.1(5) . . ?
C16A C15A C15 112.2(5) . . ?
C14A C15A C15 112.8(5) . . ?
C17A C16A C34A 118.9(6) . . ?
C17A C16A C15A 124.9(6) . . ?
C34A C16A C15A 110.1(5) . . ?
C16A C17A C37A 120.1(6) . . ?
C16A C17A C18A 123.6(6) . . ?
C37A C17A C18A 108.5(6) . . ?
C4A C18A C19A 109.2(5) . . ?
C4A C18A C17A 109.2(5) . . ?
C19A C18A C17A 103.2(5) . . ?
C4A C18A Cl5A 110.9(4) . . ?
C19A C18A Cl5A 110.4(4) . . ?
C17A C18A Cl5A 113.5(4) . . ?
C20A C19A C38A 120.4(6) . . ?
C20A C19A C18A 123.1(6) . . ?
C38A C19A C18A 108.5(6) . . ?
C19A C20A C21A 119.6(6) . . ?
C19A C20A C6A 122.9(6) . . ?
C21A C20A C6A 109.8(5) . . ?
C40A C21A C20A 120.9(6) . . ?
C40A C21A C22A 119.8(6) . . ?
C20A C21A C22A 108.8(5) . . ?
C23A C22A C7A 120.8(6) . . ?
C23A C22A C21A 120.2(6) . . ?
C7A C22A C21A 108.3(5) . . ?
C22A C23A C42A 119.9(6) . . ?
C22A C23A C24A 119.0(6) . . ?
C42A C23A C24A 108.2(6) . . ?
C25A C24A C23A 119.2(6) . . ?
C25A C24A C44A 119.8(6) . . ?
C23A C24A C44A 108.6(6) . . ?
C24A C25A C26A 120.2(6) . . ?
C24A C25A C8A 121.3(6) . . ?
C26A C25A C8A 108.2(6) . . ?
C27A C26A C25A 120.3(6) . . ?
C27A C26A C10A 120.4(7) . . ?
C25A C26A C10A 109.6(6) . . ?
C26A C27A C28A 119.2(6) . . ?
C26A C27A C45A 119.9(6) . . ?
C28A C27A C45A 108.6(6) . . ?
C29A C28A C27A 118.9(6) . . ?
C29A C28A C47A 120.5(6) . . ?
C27A C28A C47A 107.6(6) . . ?
C28A C29A C11A 121.1(7) . . ?
C28A C29A C30A 120.2(6) . . ?
C11A C29A C30A 108.3(6) . . ?
C31A C30A C13A 121.5(6) . . ?
C31A C30A C29A 119.1(6) . . ?
C13A C30A C29A 108.3(6) . . ?
C30A C31A C32A 119.4(6) . . ?
C30A C31A C48A 120.3(6) . . ?
C32A C31A C48A 107.8(6) . . ?
C33A C32A C50A 120.4(6) . . ?
C33A C32A C31A 118.2(6) . . ?
C50A C32A C31A 108.3(6) . . ?
C32A C33A C14A 121.6(7) . . ?
C32A C33A C34A 119.3(7) . . ?
C14A C33A C34A 108.8(6) . . ?
C35A C34A C16A 122.4(6) . . ?
C35A C34A C33A 120.0(6) . . ?
C16A C34A C33A 107.9(6) . . ?
C34A C35A C36A 118.4(6) . . ?
C34A C35A C51A 120.5(6) . . ?
C36A C35A C51A 107.5(6) . . ?
C37A C36A C35A 119.9(7) . . ?
C37A C36A C53A 119.4(8) . . ?
C35A C36A C53A 108.7(6) . . ?
C36A C37A C17A 120.2(7) . . ?
C36A C37A C38A 120.2(7) . . ?
C17A C37A C38A 109.6(6) . . ?
C39A C38A C37A 120.3(6) . . ?
C39A C38A C19A 119.9(6) . . ?
C37A C38A C19A 108.6(6) . . ?
C38A C39A C40A 119.6(6) . . ?
C38A C39A C54A 120.1(7) . . ?
C40A C39A C54A 108.2(6) . . ?
C21A C40A C39A 119.5(6) . . ?
C21A C40A C41A 120.2(6) . . ?
C39A C40A C41A 107.9(6) . . ?
C42A C41A C55A 119.8(6) . . ?
C42A C41A C40A 119.6(6) . . ?
C55A C41A C40A 108.4(6) . . ?
C41A C42A C23A 120.4(6) . . ?
C41A C42A C43A 119.5(6) . . ?
C23A C42A C43A 108.3(6) . . ?
C57A C43A C42A 119.9(6) . . ?
C57A C43A C44A 119.9(7) . . ?
C42A C43A C44A 107.1(6) . . ?
C45A C44A C24A 120.3(6) . . ?
C45A C44A C43A 119.6(6) . . ?
C24A C44A C43A 107.8(6) . . ?
C44A C45A C46A 120.7(6) . . ?
C44A C45A C27A 119.5(6) . . ?
C46A C45A C27A 107.6(6) . . ?
C58A C46A C45A 119.5(6) . . ?
C58A C46A C47A 119.6(6) . . ?
C45A C46A C47A 108.4(5) . . ?
C48A C47A C46A 121.1(6) . . ?
C48A C47A C28A 119.0(6) . . ?
C46A C47A C28A 107.8(6) . . ?
C47A C48A C31A 120.8(6) . . ?
C47A C48A C49A 119.8(7) . . ?
C31A C48A C49A 107.6(6) . . ?
C59A C49A C50A 120.2(6) . . ?
C59A C49A C48A 119.3(6) . . ?
C50A C49A C48A 107.9(6) . . ?
C51A C50A C49A 120.0(7) . . ?
C51A C50A C32A 120.4(6) . . ?
C49A C50A C32A 108.4(6) . . ?
C50A C51A C52A 120.2(7) . . ?
C50A C51A C35A 119.4(6) . . ?
C52A C51A C35A 108.0(6) . . ?
C60A C52A C53A 120.1(7) . . ?
C60A C52A C51A 120.5(6) . . ?
C53A C52A C51A 108.0(6) . . ?
C54A C53A C52A 119.7(6) . . ?
C54A C53A C36A 120.9(6) . . ?
C52A C53A C36A 107.8(7) . . ?
C53A C54A C55A 120.9(6) . . ?
C53A C54A C39A 119.0(7) . . ?
C55A C54A C39A 107.0(6) . . ?
C56A C55A C41A 121.4(6) . . ?
C56A C55A C54A 118.7(7) . . ?
C41A C55A C54A 108.4(6) . . ?
C55A C56A C60A 120.5(7) . . ?
C55A C56A C57A 118.2(6) . . ?
C60A C56A C57A 108.8(6) . . ?
C43A C57A C56A 121.1(6) . . ?
C43A C57A C58A 120.1(6) . . ?
C56A C57A C58A 107.2(6) . . ?
C46A C58A C59A 119.5(6) . . ?
C46A C58A C57A 120.2(6) . . ?
C59A C58A C57A 108.6(6) . . ?
C49A C59A C58A 120.7(6) . . ?
C49A C59A C60A 120.2(7) . . ?
C58A C59A C60A 107.1(6) . . ?
C52A C60A C56A 120.1(6) . . ?
C52A C60A C59A 118.9(7) . . ?
C56A C60A C59A 108.3(6) . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_(c60cL5)2b
_database_code_depnum_ccdc_archive 'CCDC 2247740'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov' 'Moscow State University'
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 Cl10'
_chemical_formula_weight         1795.70

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   19.4815(9)
_cell_length_b                   11.2123(6)
_cell_length_c                   28.9836(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6331.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    106(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.23

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_F_000             3560
_exptl_transmission_factor_min   0.930
_exptl_transmission_factor_max   0.995
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.520
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      106(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            55336
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.091
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             19172
_reflns_number_gt                15076
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.991

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;


_computing_data_collection       
;
APEX3 (Bruker, 2019)
;
_computing_cell_refinement       
;
SAINT (Bruker, 2019)
;
_computing_data_reduction        
;
SAINT (Bruker, 2019), PLATON (Spek, 2020)
;
_computing_structure_solution    
;
SHELXT2014 (Sheldrick, 2015a)
;
_computing_structure_refinement  
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_molecular_graphics    
;
Mercury (Macrae et al., 2020)
;
_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)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19172
_refine_ls_number_parameters     1192
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_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 0.53864(7) 0.02268(12) 0.59074(5) 0.0142(3) Uani 0.861(4) 1 d . . P . .
Cl1B Cl 0.5379(4) 0.0592(9) 0.5453(4) 0.023(3) Uani 0.139(4) 1 d . . P . .
Cl2 Cl 0.43407(6) 0.01797(10) 0.70793(5) 0.0138(2) Uani 1 1 d . . . . .
Cl3 Cl 0.64618(5) 0.14644(10) 0.64631(4) 0.0153(2) Uani 1 1 d . . . . .
Cl4 Cl 0.59682(6) 0.24822(11) 0.49528(4) 0.0179(2) Uani 1 1 d . . . . .
Cl5 Cl 0.27216(6) 0.06452(11) 0.60252(4) 0.0186(2) Uani 1 1 d . . . . .
C1 C 0.5135(2) 0.1747(4) 0.60803(17) 0.0154(9) Uani 1 1 d . . . . .
C2 C 0.4950(2) 0.2347(4) 0.56228(17) 0.0145(9) Uani 1 1 d . . . . .
C3 C 0.4266(2) 0.2297(4) 0.55730(17) 0.0127(9) Uani 1 1 d . . . . .
C4 C 0.3948(2) 0.1847(4) 0.59958(16) 0.0108(8) Uani 1 1 d . . . . .
C5 C 0.4443(2) 0.1630(4) 0.63116(16) 0.0105(8) Uani 1 1 d . . . . .
C6 C 0.4321(2) 0.1653(4) 0.68199(16) 0.0101(8) Uani 1 1 d . . . . .
C7 C 0.4837(2) 0.2482(4) 0.70430(16) 0.0109(8) Uani 1 1 d . . . . .
C8 C 0.5438(2) 0.2807(4) 0.68421(17) 0.0123(9) Uani 1 1 d . . . . .
C9 C 0.5709(2) 0.2379(4) 0.63748(16) 0.0121(9) Uani 1 1 d . . . . .
C10 C 0.5943(2) 0.3543(4) 0.61626(17) 0.0110(8) Uani 1 1 d . . . . .
C11 C 0.5824(2) 0.3909(4) 0.57205(17) 0.0103(8) Uani 1 1 d . . . . .
C12 C 0.5407(2) 0.3190(4) 0.53715(16) 0.0104(8) Uani 1 1 d . . . . .
C13 C 0.4961(2) 0.4177(5) 0.51542(16) 0.0129(9) Uani 1 1 d . . . . .
C14 C 0.4268(2) 0.4064(5) 0.50844(17) 0.0149(9) Uani 1 1 d . . . . .
C15 C 0.3866(2) 0.2950(5) 0.52101(16) 0.0138(9) Uani 1 1 d . . . . .
C16 C 0.3231(2) 0.3496(4) 0.54382(17) 0.0132(9) Uani 1 1 d . . . . .
C17 C 0.2926(2) 0.3074(4) 0.58344(17) 0.0114(9) Uani 1 1 d . . . . .
C18 C 0.3207(2) 0.2017(4) 0.61096(16) 0.0103(8) Uani 1 1 d . . . . .
C19 C 0.3140(2) 0.2454(4) 0.66025(17) 0.0102(9) Uani 1 1 d . . . . .
C20 C 0.3646(2) 0.2291(4) 0.69234(16) 0.0107(8) Uani 1 1 d . . . . .
C21 C 0.3762(2) 0.3187(4) 0.72675(16) 0.0115(9) Uani 1 1 d . . . . .
C22 C 0.4485(2) 0.3308(4) 0.73446(16) 0.0100(9) Uani 1 1 d . . . . .
C23 C 0.4769(2) 0.4410(4) 0.74551(16) 0.0128(9) Uani 1 1 d . . . . .
C24 C 0.5404(2) 0.4755(5) 0.72416(17) 0.0116(9) Uani 1 1 d . . . . .
C25 C 0.5725(2) 0.3975(4) 0.69377(17) 0.0119(9) Uani 1 1 d . . . . .
C26 C 0.6034(2) 0.4411(4) 0.65171(19) 0.0107(9) Uani 1 1 d . . . . .
C27 C 0.6015(2) 0.5626(4) 0.64197(19) 0.0115(10) Uani 1 1 d . . . . .
C28 C 0.5883(2) 0.6007(4) 0.59550(18) 0.0123(9) Uani 1 1 d . . . . .
C29 C 0.5777(2) 0.5153(4) 0.5615(2) 0.0112(10) Uani 1 1 d . . . . .
C30 C 0.5246(2) 0.5320(5) 0.52707(17) 0.0126(9) Uani 1 1 d . . . . .
C31 C 0.4833(2) 0.6333(4) 0.52915(17) 0.0132(9) Uani 1 1 d . . . . .
C32 C 0.4109(2) 0.6217(5) 0.52111(18) 0.0149(10) Uani 1 1 d . . . . .
C33 C 0.3840(3) 0.5101(5) 0.5121(2) 0.0160(12) Uani 1 1 d . . . . .
C34 C 0.3195(2) 0.4745(5) 0.53312(18) 0.0153(10) Uani 1 1 d . . . . .
C35 C 0.2849(2) 0.5535(5) 0.56220(17) 0.0159(10) Uani 1 1 d . . . . .
C36 C 0.2542(3) 0.5089(4) 0.6035(2) 0.0146(11) Uani 1 1 d . . . . .
C37 C 0.2595(2) 0.3882(4) 0.61417(17) 0.0122(9) Uani 1 1 d . . . . .
C38 C 0.2726(2) 0.3505(4) 0.66155(17) 0.0114(9) Uani 1 1 d . . . . .
C39 C 0.2808(2) 0.4349(4) 0.69551(18) 0.0119(9) Uani 1 1 d . . . . .
C40 C 0.3340(2) 0.4200(4) 0.72923(16) 0.0102(8) Uani 1 1 d . . . . .
C41 C 0.3633(2) 0.5349(4) 0.73986(17) 0.0132(9) Uani 1 1 d . . . . .
C42 C 0.4333(2) 0.5454(4) 0.74792(17) 0.0137(9) Uani 1 1 d . . . . .
C43 C 0.4706(2) 0.6443(4) 0.72816(18) 0.0149(10) Uani 1 1 d . . . . .
C44 C 0.5375(2) 0.6011(4) 0.71320(18) 0.0144(9) Uani 1 1 d . . . . .
C45 C 0.5674(2) 0.6438(4) 0.67329(17) 0.0132(9) Uani 1 1 d . . . . .
C46 C 0.5322(2) 0.7328(4) 0.64560(19) 0.0156(9) Uani 1 1 d . . . . .
C47 C 0.5449(2) 0.7055(4) 0.59740(17) 0.0137(9) Uani 1 1 d . . . . .
C48 C 0.4937(2) 0.7219(4) 0.56472(18) 0.0152(10) Uani 1 1 d . . . . .
C49 C 0.4267(2) 0.7644(4) 0.5789(2) 0.0176(10) Uani 1 1 d . . . . .
C50 C 0.3759(2) 0.7034(4) 0.55242(18) 0.0166(10) Uani 1 1 d . . . . .
C51 C 0.3138(2) 0.6696(5) 0.5719(2) 0.0187(10) Uani 1 1 d . . . . .
C52 C 0.3009(2) 0.6968(4) 0.62014(19) 0.0178(10) Uani 1 1 d . . . . .
C53 C 0.2636(2) 0.5971(4) 0.63983(18) 0.0158(10) Uani 1 1 d . . . . .
C54 C 0.2766(2) 0.5610(5) 0.6847(2) 0.0146(11) Uani 1 1 d . . . . .
C55 C 0.3275(2) 0.6232(4) 0.71229(19) 0.0154(10) Uani 1 1 d . . . . .
C56 C 0.3637(3) 0.7186(4) 0.69317(18) 0.0162(10) Uani 1 1 d . . . . .
C57 C 0.4369(3) 0.7289(4) 0.70163(19) 0.0171(10) Uani 1 1 d . . . . .
C58 C 0.4678(3) 0.7736(4) 0.65926(19) 0.0181(10) Uani 1 1 d . . . . .
C59 C 0.4142(3) 0.7905(4) 0.62525(19) 0.0178(10) Uani 1 1 d . . . . .
C60 C 0.3501(3) 0.7562(4) 0.64634(19) 0.0180(10) Uani 1 1 d . . . . .
Cl1A Cl 0.21395(7) 0.48197(12) 0.40673(6) 0.0153(4) Uani 0.844(4) 1 d . . P . .
Cl1C Cl 0.2167(4) 0.4451(6) 0.4525(3) 0.016(2) Uani 0.156(4) 1 d . . P . .
Cl2A Cl 0.31851(6) 0.48746(10) 0.29014(5) 0.0143(3) Uani 1 1 d . . . . .
Cl3A Cl 0.10949(5) 0.35513(10) 0.34946(4) 0.0155(2) Uani 1 1 d . . . . .
Cl4A Cl 0.15800(6) 0.25541(12) 0.50266(4) 0.0198(2) Uani 1 1 d . . . . .
Cl5A Cl 0.48089(6) 0.44758(11) 0.39547(4) 0.0190(2) Uani 1 1 d . . . . .
C1A C 0.2404(2) 0.3304(4) 0.38978(17) 0.0158(10) Uani 1 1 d . . . . .
C2A C 0.2591(3) 0.2732(5) 0.43550(17) 0.0163(10) Uani 1 1 d . . . . .
C3A C 0.3288(2) 0.2798(4) 0.44098(17) 0.0131(9) Uani 1 1 d . . . . .
C4A C 0.3594(2) 0.3231(4) 0.39874(16) 0.0107(8) Uani 1 1 d . . . . .
C5A C 0.3100(2) 0.3426(4) 0.36668(17) 0.0140(9) Uani 1 1 d . . . . .
C6A C 0.3227(2) 0.3402(4) 0.31594(17) 0.0115(9) Uani 1 1 d . . . . .
C7A C 0.2721(2) 0.2550(4) 0.29356(17) 0.0123(9) Uani 1 1 d . . . . .
C8A C 0.2124(2) 0.2202(4) 0.31403(17) 0.0130(9) Uani 1 1 d . . . . .
C9A C 0.1848(2) 0.2643(4) 0.35981(17) 0.0118(9) Uani 1 1 d . . . . .
C10A C 0.1618(2) 0.1479(4) 0.38204(17) 0.0116(9) Uani 1 1 d . . . . .
C11A C 0.1735(2) 0.1132(4) 0.42623(17) 0.0112(9) Uani 1 1 d . . . . .
C12A C 0.2147(2) 0.1863(4) 0.46093(16) 0.0129(9) Uani 1 1 d . . . . .
C13A C 0.2598(2) 0.0897(4) 0.48265(17) 0.0134(9) Uani 1 1 d . . . . .
C14A C 0.3286(2) 0.1019(5) 0.49031(18) 0.0139(10) Uani 1 1 d . . . . .
C15A C 0.3687(2) 0.2151(4) 0.47769(17) 0.0139(9) Uani 1 1 d . . . . .
C16A C 0.4326(2) 0.1623(5) 0.45507(17) 0.0138(9) Uani 1 1 d . . . . .
C17A C 0.4627(2) 0.2061(4) 0.41546(17) 0.0132(9) Uani 1 1 d . . . . .
C18A C 0.4339(2) 0.3089(4) 0.38742(16) 0.0112(9) Uani 1 1 d . . . . .
C19A C 0.4412(2) 0.2649(4) 0.33817(16) 0.0107(9) Uani 1 1 d . . . . .
C20A C 0.3909(2) 0.2778(4) 0.30607(16) 0.0092(8) Uani 1 1 d . . . . .
C21A C 0.3811(2) 0.1872(4) 0.27129(16) 0.0109(9) Uani 1 1 d . . . . .
C22A C 0.3080(2) 0.1740(4) 0.26354(17) 0.0141(9) Uani 1 1 d . . . . .
C23A C 0.2815(2) 0.0624(4) 0.25335(16) 0.0134(9) Uani 1 1 d . . . . .
C24A C 0.2174(2) 0.0267(5) 0.27455(19) 0.0157(10) Uani 1 1 d . . . . .
C25A C 0.1850(2) 0.1044(4) 0.30492(18) 0.0132(9) Uani 1 1 d . . . . .
C26A C 0.1545(2) 0.0594(5) 0.34643(19) 0.0117(10) Uani 1 1 d . . . . .
C27A C 0.1570(2) -0.0618(4) 0.35645(19) 0.0126(10) Uani 1 1 d . . . . .
C28A C 0.1706(2) -0.0978(4) 0.40334(17) 0.0117(9) Uani 1 1 d . . . . .
C29A C 0.1799(2) -0.0113(4) 0.4371(2) 0.0107(10) Uani 1 1 d . . . . .
C30A C 0.2330(2) -0.0255(5) 0.47174(17) 0.0129(9) Uani 1 1 d . . . . .
C31A C 0.2749(2) -0.1255(4) 0.47023(18) 0.0158(10) Uani 1 1 d . . . . .
C32A C 0.3472(2) -0.1117(5) 0.47817(18) 0.0173(10) Uani 1 1 d . . . . .
C33A C 0.3730(3) 0.0012(4) 0.4867(2) 0.0152(12) Uani 1 1 d . . . . .
C34A C 0.4373(2) 0.0389(5) 0.46575(17) 0.0161(10) Uani 1 1 d . . . . .
C35A C 0.4726(2) -0.0403(5) 0.43732(18) 0.0154(10) Uani 1 1 d . . . . .
C36A C 0.5029(3) 0.0042(4) 0.3955(2) 0.0143(11) Uani 1 1 d . . . . .
C37A C 0.4972(2) 0.1247(4) 0.38493(17) 0.0131(9) Uani 1 1 d . . . . .
C38A C 0.4841(2) 0.1598(4) 0.33764(17) 0.0119(9) Uani 1 1 d . . . . .
C39A C 0.4770(2) 0.0747(4) 0.30341(19) 0.0131(10) Uani 1 1 d . . . . .
C40A C 0.4237(2) 0.0892(4) 0.26921(17) 0.0122(9) Uani 1 1 d . . . . .
C41A C 0.3960(2) -0.0274(5) 0.25953(18) 0.0142(9) Uani 1 1 d . . . . .
C42A C 0.3257(2) -0.0405(4) 0.25145(17) 0.0141(9) Uani 1 1 d . . . . .
C43A C 0.2891(3) -0.1415(5) 0.27121(19) 0.0174(11) Uani 1 1 d . . . . .
C44A C 0.2216(2) -0.0997(4) 0.28526(17) 0.0145(9) Uani 1 1 d . . . . .
C45A C 0.1924(2) -0.1432(4) 0.32567(18) 0.0142(9) Uani 1 1 d . . . . .
C46A C 0.2278(3) -0.2291(4) 0.35384(18) 0.0158(10) Uani 1 1 d . . . . .
C47A C 0.2146(2) -0.2020(4) 0.40195(18) 0.0164(10) Uani 1 1 d . . . . .
C48A C 0.2658(2) -0.2153(4) 0.43446(19) 0.0164(10) Uani 1 1 d . . . . .
C49A C 0.3332(2) -0.2572(4) 0.4206(2) 0.0169(10) Uani 1 1 d . . . . .
C50A C 0.3830(3) -0.1918(4) 0.44774(19) 0.0187(11) Uani 1 1 d . . . . .
C51A C 0.4450(2) -0.1581(5) 0.4278(2) 0.0183(11) Uani 1 1 d . . . . .
C52A C 0.4587(2) -0.1854(4) 0.37980(19) 0.0183(10) Uani 1 1 d . . . . .
C53A C 0.4948(2) -0.0854(4) 0.35999(19) 0.0169(10) Uani 1 1 d . . . . .
C54A C 0.4823(2) -0.0507(4) 0.31468(19) 0.0155(10) Uani 1 1 d . . . . .
C55A C 0.4312(2) -0.1136(4) 0.28743(19) 0.0163(10) Uani 1 1 d . . . . .
C56A C 0.3968(3) -0.2109(4) 0.30666(19) 0.0182(10) Uani 1 1 d . . . . .
C57A C 0.3240(3) -0.2243(4) 0.29855(18) 0.0170(10) Uani 1 1 d . . . . .
C58A C 0.2925(3) -0.2683(4) 0.34078(19) 0.0175(10) Uani 1 1 d . . . . .
C59A C 0.3462(3) -0.2832(4) 0.3748(2) 0.0188(10) Uani 1 1 d . . . . .
C60A C 0.4110(3) -0.2475(4) 0.3536(2) 0.0181(10) 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 Cl1B 1.380(10) . ?
Cl1 C1 1.843(5) . ?
Cl1B C2 2.194(10) . ?
Cl2 C6 1.815(4) . ?
Cl3 C9 1.807(4) . ?
Cl4 C12 1.815(4) . ?
Cl5 C18 1.821(4) . ?
C1 C5 1.512(6) . ?
C1 C2 1.530(7) . ?
C1 C9 1.575(7) . ?
C2 C3 1.341(6) . ?
C2 C12 1.489(6) . ?
C3 C4 1.463(6) . ?
C3 C15 1.500(7) . ?
C4 C5 1.352(6) . ?
C4 C18 1.494(6) . ?
C5 C6 1.493(6) . ?
C6 C7 1.514(6) . ?
C6 C20 1.528(6) . ?
C7 C8 1.357(6) . ?
C7 C22 1.446(6) . ?
C8 C25 1.450(6) . ?
C8 C9 1.531(7) . ?
C9 C10 1.513(6) . ?
C10 C11 1.365(7) . ?
C10 C26 1.427(7) . ?
C11 C29 1.430(6) . ?
C11 C12 1.528(6) . ?
C12 C13 1.542(7) . ?
C13 C14 1.372(6) . ?
C13 C30 1.437(7) . ?
C14 C33 1.436(7) . ?
C14 C15 1.519(7) . ?
C15 C16 1.531(6) . ?
C15 C15A 1.581(6) . ?
C16 C17 1.377(6) . ?
C16 C34 1.435(7) . ?
C17 C37 1.425(7) . ?
C17 C18 1.530(6) . ?
C18 C19 1.516(6) . ?
C19 C20 1.366(6) . ?
C19 C38 1.429(6) . ?
C20 C21 1.433(7) . ?
C21 C40 1.403(6) . ?
C21 C22 1.434(6) . ?
C22 C23 1.390(6) . ?
C23 C24 1.436(6) . ?
C23 C42 1.448(7) . ?
C24 C25 1.390(7) . ?
C24 C44 1.445(7) . ?
C25 C26 1.445(7) . ?
C26 C27 1.391(8) . ?
C27 C28 1.436(7) . ?
C27 C45 1.447(7) . ?
C28 C29 1.389(7) . ?
C28 C47 1.447(6) . ?
C29 C30 1.449(7) . ?
C30 C31 1.393(7) . ?
C31 C32 1.437(7) . ?
C31 C48 1.445(7) . ?
C32 C33 1.381(7) . ?
C32 C50 1.459(7) . ?
C33 C34 1.451(7) . ?
C34 C35 1.397(7) . ?
C35 C36 1.430(8) . ?
C35 C51 1.445(7) . ?
C36 C37 1.392(6) . ?
C36 C53 1.455(8) . ?
C37 C38 1.459(7) . ?
C38 C39 1.375(7) . ?
C39 C40 1.435(7) . ?
C39 C54 1.450(7) . ?
C40 C41 1.442(6) . ?
C41 C42 1.389(6) . ?
C41 C55 1.451(7) . ?
C42 C43 1.445(7) . ?
C43 C57 1.388(7) . ?
C43 C44 1.456(6) . ?
C44 C45 1.381(7) . ?
C45 C46 1.453(7) . ?
C46 C58 1.393(7) . ?
C46 C47 1.451(7) . ?
C47 C48 1.389(7) . ?
C48 C49 1.448(7) . ?
C49 C59 1.396(8) . ?
C49 C50 1.428(7) . ?
C50 C51 1.388(7) . ?
C51 C52 1.452(8) . ?
C52 C60 1.392(7) . ?
C52 C53 1.450(7) . ?
C53 C54 1.386(8) . ?
C54 C55 1.452(7) . ?
C55 C56 1.396(7) . ?
C56 C60 1.446(7) . ?
C56 C57 1.450(7) . ?
C57 C58 1.456(7) . ?
C58 C59 1.448(7) . ?
C59 C60 1.442(7) . ?
Cl1A Cl1C 1.391(8) . ?
Cl1A C1A 1.842(5) . ?
Cl1C C2A 2.155(9) . ?
Cl2A C6A 1.815(5) . ?
Cl3A C9A 1.811(4) . ?
Cl4A C12A 1.812(5) . ?
Cl5A C18A 1.819(5) . ?
C1A C2A 1.517(7) . ?
C1A C5A 1.519(6) . ?
C1A C9A 1.573(7) . ?
C2A C3A 1.369(6) . ?
C2A C12A 1.497(7) . ?
C3A C4A 1.446(6) . ?
C3A C15A 1.503(7) . ?
C4A C5A 1.356(6) . ?
C4A C18A 1.496(6) . ?
C5A C6A 1.492(7) . ?
C6A C7A 1.518(6) . ?
C6A C20A 1.528(6) . ?
C7A C8A 1.363(6) . ?
C7A C22A 1.439(7) . ?
C8A C25A 1.428(7) . ?
C8A C9A 1.515(7) . ?
C9A C10A 1.523(6) . ?
C10A C11A 1.358(7) . ?
C10A C26A 1.439(7) . ?
C11A C29A 1.437(6) . ?
C11A C12A 1.526(6) . ?
C12A C13A 1.530(7) . ?
C13A C14A 1.366(6) . ?
C13A C30A 1.429(7) . ?
C14A C33A 1.426(7) . ?
C14A C15A 1.534(7) . ?
C15A C16A 1.528(6) . ?
C16A C17A 1.380(7) . ?
C16A C34A 1.421(7) . ?
C17A C37A 1.438(7) . ?
C17A C18A 1.518(7) . ?
C18A C19A 1.517(6) . ?
C19A C20A 1.360(6) . ?
C19A C38A 1.445(6) . ?
C20A C21A 1.444(6) . ?
C21A C40A 1.379(6) . ?
C21A C22A 1.448(6) . ?
C22A C23A 1.386(7) . ?
C23A C42A 1.442(7) . ?
C23A C24A 1.448(7) . ?
C24A C25A 1.389(7) . ?
C24A C44A 1.454(7) . ?
C25A C26A 1.434(7) . ?
C26A C27A 1.390(8) . ?
C27A C28A 1.442(7) . ?
C27A C45A 1.450(7) . ?
C28A C29A 1.388(7) . ?
C28A C47A 1.450(6) . ?
C29A C30A 1.451(7) . ?
C30A C31A 1.387(7) . ?
C31A C32A 1.436(7) . ?
C31A C48A 1.456(7) . ?
C32A C33A 1.384(7) . ?
C32A C50A 1.440(7) . ?
C33A C34A 1.456(7) . ?
C34A C35A 1.393(7) . ?
C35A C36A 1.437(7) . ?
C35A C51A 1.452(7) . ?
C36A C37A 1.389(7) . ?
C36A C53A 1.447(8) . ?
C37A C38A 1.448(7) . ?
C38A C39A 1.383(7) . ?
C39A C40A 1.444(7) . ?
C39A C54A 1.447(7) . ?
C40A C41A 1.443(7) . ?
C41A C42A 1.395(6) . ?
C41A C55A 1.435(7) . ?
C42A C43A 1.455(7) . ?
C43A C57A 1.397(8) . ?
C43A C44A 1.454(7) . ?
C44A C45A 1.390(7) . ?
C45A C46A 1.439(7) . ?
C46A C58A 1.387(7) . ?
C46A C47A 1.450(7) . ?
C47A C48A 1.380(7) . ?
C48A C49A 1.451(7) . ?
C49A C59A 1.385(8) . ?
C49A C50A 1.448(7) . ?
C50A C51A 1.392(7) . ?
C51A C52A 1.448(8) . ?
C52A C60A 1.388(8) . ?
C52A C53A 1.443(7) . ?
C53A C54A 1.391(8) . ?
C54A C55A 1.453(7) . ?
C55A C56A 1.397(7) . ?
C56A C57A 1.446(7) . ?
C56A C60A 1.446(8) . ?
C57A C58A 1.456(7) . ?
C58A C59A 1.447(8) . ?
C59A C60A 1.461(7) . ?

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
Cl1B Cl1 C1 89.0(4) . . ?
Cl1 Cl1B C2 93.2(5) . . ?
C5 C1 C2 102.2(4) . . ?
C5 C1 C9 115.6(4) . . ?
C2 C1 C9 116.1(4) . . ?
C5 C1 Cl1 106.1(3) . . ?
C2 C1 Cl1 103.5(3) . . ?
C9 C1 Cl1 112.0(3) . . ?
C3 C2 C12 124.6(5) . . ?
C3 C2 C1 108.0(4) . . ?
C12 C2 C1 124.2(4) . . ?
C3 C2 Cl1B 108.5(4) . . ?
C12 C2 Cl1B 103.4(4) . . ?
C1 C2 Cl1B 73.2(4) . . ?
C2 C3 C4 110.2(4) . . ?
C2 C3 C15 124.9(4) . . ?
C4 C3 C15 122.3(4) . . ?
C5 C4 C3 109.1(4) . . ?
C5 C4 C18 124.3(4) . . ?
C3 C4 C18 123.4(4) . . ?
C4 C5 C6 123.4(4) . . ?
C4 C5 C1 108.7(4) . . ?
C6 C5 C1 125.3(4) . . ?
C5 C6 C7 109.1(4) . . ?
C5 C6 C20 109.9(4) . . ?
C7 C6 C20 101.6(4) . . ?
C5 C6 Cl2 112.9(3) . . ?
C7 C6 Cl2 111.6(3) . . ?
C20 C6 Cl2 111.3(3) . . ?
C8 C7 C22 119.7(4) . . ?
C8 C7 C6 123.7(4) . . ?
C22 C7 C6 109.7(4) . . ?
C7 C8 C25 119.5(4) . . ?
C7 C8 C9 126.3(4) . . ?
C25 C8 C9 108.6(4) . . ?
C10 C9 C8 101.1(4) . . ?
C10 C9 C1 112.4(4) . . ?
C8 C9 C1 112.1(4) . . ?
C10 C9 Cl3 107.6(3) . . ?
C8 C9 Cl3 109.4(3) . . ?
C1 C9 Cl3 113.4(3) . . ?
C11 C10 C26 119.4(4) . . ?
C11 C10 C9 126.2(4) . . ?
C26 C10 C9 109.5(4) . . ?
C10 C11 C29 120.3(4) . . ?
C10 C11 C12 123.5(4) . . ?
C29 C11 C12 109.8(4) . . ?
C2 C12 C11 109.2(4) . . ?
C2 C12 C13 108.6(4) . . ?
C11 C12 C13 101.0(4) . . ?
C2 C12 Cl4 114.2(3) . . ?
C11 C12 Cl4 110.7(3) . . ?
C13 C12 Cl4 112.3(3) . . ?
C14 C13 C30 119.8(4) . . ?
C14 C13 C12 123.3(5) . . ?
C30 C13 C12 109.1(4) . . ?
C13 C14 C33 119.1(5) . . ?
C13 C14 C15 123.3(5) . . ?
C33 C14 C15 110.4(4) . . ?
C3 C15 C14 107.5(4) . . ?
C3 C15 C16 108.2(4) . . ?
C14 C15 C16 101.0(4) . . ?
C3 C15 C15A 113.3(4) . . ?
C14 C15 C15A 112.9(3) . . ?
C16 C15 C15A 113.0(3) . . ?
C17 C16 C34 119.7(5) . . ?
C17 C16 C15 124.8(4) . . ?
C34 C16 C15 109.6(4) . . ?
C16 C17 C37 119.9(4) . . ?
C16 C17 C18 123.1(4) . . ?
C37 C17 C18 109.2(4) . . ?
C4 C18 C19 109.4(4) . . ?
C4 C18 C17 109.2(4) . . ?
C19 C18 C17 102.2(4) . . ?
C4 C18 Cl5 111.4(3) . . ?
C19 C18 Cl5 110.8(3) . . ?
C17 C18 Cl5 113.5(3) . . ?
C20 C19 C38 119.9(4) . . ?
C20 C19 C18 122.5(4) . . ?
C38 C19 C18 109.8(4) . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 C6 123.3(4) . . ?
C21 C20 C6 109.2(4) . . ?
C40 C21 C20 120.7(4) . . ?
C40 C21 C22 119.4(4) . . ?
C20 C21 C22 109.3(4) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 C7 121.3(4) . . ?
C21 C22 C7 108.1(4) . . ?
C22 C23 C24 118.8(4) . . ?
C22 C23 C42 119.8(4) . . ?
C24 C23 C42 107.9(4) . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 C44 119.5(5) . . ?
C23 C24 C44 108.9(4) . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 C8 121.1(4) . . ?
C26 C25 C8 107.8(4) . . ?
C27 C26 C10 121.3(5) . . ?
C27 C26 C25 119.5(4) . . ?
C10 C26 C25 108.9(4) . . ?
C26 C27 C28 119.1(4) . . ?
C26 C27 C45 120.0(4) . . ?
C28 C27 C45 108.6(4) . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 C47 120.0(4) . . ?
C27 C28 C47 108.1(4) . . ?
C28 C29 C11 120.7(5) . . ?
C28 C29 C30 120.4(4) . . ?
C11 C29 C30 108.6(4) . . ?
C31 C30 C13 121.0(4) . . ?
C31 C30 C29 119.2(5) . . ?
C13 C30 C29 108.8(4) . . ?
C30 C31 C32 119.1(4) . . ?
C30 C31 C48 120.7(4) . . ?
C32 C31 C48 108.4(4) . . ?
C33 C32 C31 119.1(5) . . ?
C33 C32 C50 120.6(5) . . ?
C31 C32 C50 107.5(5) . . ?
C32 C33 C14 121.8(5) . . ?
C32 C33 C34 119.9(5) . . ?
C14 C33 C34 108.1(5) . . ?
C35 C34 C16 120.8(5) . . ?
C35 C34 C33 119.7(5) . . ?
C16 C34 C33 108.5(4) . . ?
C34 C35 C36 119.1(5) . . ?
C34 C35 C51 120.1(4) . . ?
C36 C35 C51 108.3(5) . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 C53 119.4(5) . . ?
C35 C36 C53 108.4(4) . . ?
C36 C37 C17 120.9(5) . . ?
C36 C37 C38 120.2(5) . . ?
C17 C37 C38 109.0(4) . . ?
C39 C38 C19 121.4(4) . . ?
C39 C38 C37 119.6(4) . . ?
C19 C38 C37 108.2(4) . . ?
C38 C39 C40 119.4(4) . . ?
C38 C39 C54 120.7(5) . . ?
C40 C39 C54 107.5(4) . . ?
C21 C40 C39 118.8(4) . . ?
C21 C40 C41 120.2(4) . . ?
C39 C40 C41 109.1(4) . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 C55 120.4(5) . . ?
C40 C41 C55 107.6(4) . . ?
C41 C42 C43 119.5(5) . . ?
C41 C42 C23 119.9(4) . . ?
C43 C42 C23 107.8(4) . . ?
C57 C43 C42 120.4(4) . . ?
C57 C43 C44 119.1(5) . . ?
C42 C43 C44 108.3(4) . . ?
C45 C44 C24 120.4(4) . . ?
C45 C44 C43 120.8(5) . . ?
C24 C44 C43 107.1(4) . . ?
C44 C45 C27 120.1(4) . . ?
C44 C45 C46 120.1(4) . . ?
C27 C45 C46 107.6(4) . . ?
C58 C46 C47 119.8(5) . . ?
C58 C46 C45 119.6(5) . . ?
C47 C46 C45 107.8(4) . . ?
C48 C47 C28 120.0(4) . . ?
C48 C47 C46 120.4(4) . . ?
C28 C47 C46 107.9(4) . . ?
C47 C48 C31 119.7(4) . . ?
C47 C48 C49 119.8(5) . . ?
C31 C48 C49 107.7(4) . . ?
C59 C49 C50 119.7(4) . . ?
C59 C49 C48 120.0(5) . . ?
C50 C49 C48 108.3(5) . . ?
C51 C50 C49 121.1(5) . . ?
C51 C50 C32 119.3(5) . . ?
C49 C50 C32 108.1(4) . . ?
C50 C51 C35 120.3(5) . . ?
C50 C51 C52 119.0(5) . . ?
C35 C51 C52 108.1(4) . . ?
C60 C52 C53 119.9(5) . . ?
C60 C52 C51 120.5(4) . . ?
C53 C52 C51 107.6(5) . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 C36 120.2(5) . . ?
C52 C53 C36 107.6(5) . . ?
C53 C54 C39 119.8(5) . . ?
C53 C54 C55 120.1(5) . . ?
C39 C54 C55 108.2(4) . . ?
C56 C55 C41 120.0(4) . . ?
C56 C55 C54 119.6(5) . . ?
C41 C55 C54 107.6(4) . . ?
C55 C56 C60 120.2(5) . . ?
C55 C56 C57 119.3(5) . . ?
C60 C56 C57 108.4(4) . . ?
C43 C57 C56 120.3(5) . . ?
C43 C57 C58 120.4(4) . . ?
C56 C57 C58 106.9(5) . . ?
C46 C58 C59 119.9(5) . . ?
C46 C58 C57 119.9(5) . . ?
C59 C58 C57 108.7(4) . . ?
C49 C59 C60 120.3(5) . . ?
C49 C59 C58 120.0(4) . . ?
C60 C59 C58 107.5(5) . . ?
C52 C60 C59 119.4(5) . . ?
C52 C60 C56 119.9(4) . . ?
C59 C60 C56 108.4(5) . . ?
Cl1C Cl1A C1A 88.3(3) . . ?
Cl1A Cl1C C2A 93.6(4) . . ?
C2A C1A C5A 102.0(4) . . ?
C2A C1A C9A 116.6(4) . . ?
C5A C1A C9A 114.4(4) . . ?
C2A C1A Cl1A 103.0(3) . . ?
C5A C1A Cl1A 106.5(3) . . ?
C9A C1A Cl1A 112.9(3) . . ?
C3A C2A C12A 123.4(5) . . ?
C3A C2A C1A 108.5(4) . . ?
C12A C2A C1A 124.5(4) . . ?
C3A C2A Cl1C 107.8(4) . . ?
C12A C2A Cl1C 104.4(4) . . ?
C1A C2A Cl1C 74.3(3) . . ?
C2A C3A C4A 109.2(4) . . ?
C2A C3A C15A 124.6(4) . . ?
C4A C3A C15A 123.3(4) . . ?
C5A C4A C3A 110.0(4) . . ?
C5A C4A C18A 123.7(4) . . ?
C3A C4A C18A 123.3(4) . . ?
C4A C5A C6A 123.7(4) . . ?
C4A C5A C1A 108.5(4) . . ?
C6A C5A C1A 125.5(4) . . ?
C5A C6A C7A 109.0(4) . . ?
C5A C6A C20A 109.7(4) . . ?
C7A C6A C20A 101.3(4) . . ?
C5A C6A Cl2A 112.5(3) . . ?
C7A C6A Cl2A 111.6(3) . . ?
C20A C6A Cl2A 112.2(3) . . ?
C8A C7A C22A 119.9(4) . . ?
C8A C7A C6A 123.3(4) . . ?
C22A C7A C6A 109.8(4) . . ?
C7A C8A C25A 119.9(4) . . ?
C7A C8A C9A 126.2(4) . . ?
C25A C8A C9A 109.1(4) . . ?
C8A C9A C10A 101.2(4) . . ?
C8A C9A C1A 113.2(4) . . ?
C10A C9A C1A 111.9(4) . . ?
C8A C9A Cl3A 109.0(3) . . ?
C10A C9A Cl3A 108.3(3) . . ?
C1A C9A Cl3A 112.6(3) . . ?
C11A C10A C26A 119.7(4) . . ?
C11A C10A C9A 126.5(4) . . ?
C26A C10A C9A 108.5(4) . . ?
C10A C11A C29A 119.9(5) . . ?
C10A C11A C12A 123.8(4) . . ?
C29A C11A C12A 109.4(4) . . ?
C2A C12A C11A 109.2(4) . . ?
C2A C12A C13A 109.4(4) . . ?
C11A C12A C13A 101.2(4) . . ?
C2A C12A Cl4A 113.7(3) . . ?
C11A C12A Cl4A 110.4(3) . . ?
C13A C12A Cl4A 112.2(3) . . ?
C14A C13A C30A 119.0(4) . . ?
C14A C13A C12A 124.0(5) . . ?
C30A C13A C12A 109.8(4) . . ?
C13A C14A C33A 120.2(5) . . ?
C13A C14A C15A 122.9(5) . . ?
C33A C14A C15A 109.2(4) . . ?
C3A C15A C16A 107.7(4) . . ?
C3A C15A C14A 107.8(4) . . ?
C16A C15A C14A 101.3(4) . . ?
C3A C15A C15 113.8(4) . . ?
C16A C15A C15 112.4(3) . . ?
C14A C15A C15 113.0(4) . . ?
C17A C16A C34A 120.1(5) . . ?
C17A C16A C15A 124.4(4) . . ?
C34A C16A C15A 109.7(4) . . ?
C16A C17A C37A 119.0(5) . . ?
C16A C17A C18A 124.0(4) . . ?
C37A C17A C18A 109.0(4) . . ?
C4A C18A C19A 109.4(4) . . ?
C4A C18A C17A 108.8(4) . . ?
C19A C18A C17A 102.8(4) . . ?
C4A C18A Cl5A 111.7(3) . . ?
C19A C18A Cl5A 110.6(3) . . ?
C17A C18A Cl5A 113.2(3) . . ?
C20A C19A C38A 119.8(4) . . ?
C20A C19A C18A 122.7(4) . . ?
C38A C19A C18A 109.3(4) . . ?
C19A C20A C21A 119.9(4) . . ?
C19A C20A C6A 123.2(4) . . ?
C21A C20A C6A 109.7(4) . . ?
C40A C21A C20A 120.7(4) . . ?
C40A C21A C22A 120.3(4) . . ?
C20A C21A C22A 108.1(4) . . ?
C23A C22A C7A 121.1(4) . . ?
C23A C22A C21A 119.5(4) . . ?
C7A C22A C21A 108.6(4) . . ?
C22A C23A C42A 120.5(4) . . ?
C22A C23A C24A 118.8(5) . . ?
C42A C23A C24A 108.1(4) . . ?
C25A C24A C23A 119.1(5) . . ?
C25A C24A C44A 120.1(5) . . ?
C23A C24A C44A 108.1(4) . . ?
C24A C25A C8A 121.2(4) . . ?
C24A C25A C26A 119.9(5) . . ?
C8A C25A C26A 108.6(4) . . ?
C27A C26A C25A 120.3(5) . . ?
C27A C26A C10A 121.4(5) . . ?
C25A C26A C10A 108.5(4) . . ?
C26A C27A C28A 118.5(5) . . ?
C26A C27A C45A 120.2(5) . . ?
C28A C27A C45A 108.5(4) . . ?
C29A C28A C27A 119.5(4) . . ?
C29A C28A C47A 120.3(4) . . ?
C27A C28A C47A 107.9(4) . . ?
C28A C29A C11A 120.9(5) . . ?
C28A C29A C30A 120.3(4) . . ?
C11A C29A C30A 108.7(4) . . ?
C31A C30A C13A 121.6(4) . . ?
C31A C30A C29A 119.1(5) . . ?
C13A C30A C29A 108.3(4) . . ?
C30A C31A C32A 118.9(5) . . ?
C30A C31A C48A 120.7(4) . . ?
C32A C31A C48A 108.0(4) . . ?
C33A C32A C31A 118.9(5) . . ?
C33A C32A C50A 120.3(5) . . ?
C31A C32A C50A 108.1(5) . . ?
C32A C33A C14A 121.2(5) . . ?
C32A C33A C34A 120.2(5) . . ?
C14A C33A C34A 108.8(4) . . ?
C35A C34A C16A 121.6(5) . . ?
C35A C34A C33A 119.2(5) . . ?
C16A C34A C33A 108.5(4) . . ?
C34A C35A C36A 118.7(5) . . ?
C34A C35A C51A 120.6(4) . . ?
C36A C35A C51A 107.9(5) . . ?
C37A C36A C35A 119.5(5) . . ?
C37A C36A C53A 120.6(5) . . ?
C35A C36A C53A 108.3(4) . . ?
C36A C37A C17A 121.2(5) . . ?
C36A C37A C38A 119.1(5) . . ?
C17A C37A C38A 109.1(4) . . ?
C39A C38A C19A 120.7(4) . . ?
C39A C38A C37A 120.6(4) . . ?
C19A C38A C37A 108.3(4) . . ?
C38A C39A C40A 119.2(4) . . ?
C38A C39A C54A 120.0(5) . . ?
C40A C39A C54A 108.4(4) . . ?
C21A C40A C41A 120.3(4) . . ?
C21A C40A C39A 119.5(4) . . ?
C41A C40A C39A 107.5(4) . . ?
C42A C41A C55A 119.6(5) . . ?
C42A C41A C40A 119.7(5) . . ?
C55A C41A C40A 108.7(4) . . ?
C41A C42A C23A 119.7(4) . . ?
C41A C42A C43A 119.7(5) . . ?
C23A C42A C43A 108.3(4) . . ?
C57A C43A C44A 119.7(5) . . ?
C57A C43A C42A 120.1(5) . . ?
C44A C43A C42A 107.7(4) . . ?
C45A C44A C24A 119.9(4) . . ?
C45A C44A C43A 119.6(5) . . ?
C24A C44A C43A 107.8(4) . . ?
C44A C45A C46A 121.1(4) . . ?
C44A C45A C27A 119.5(4) . . ?
C46A C45A C27A 107.5(4) . . ?
C58A C46A C45A 119.5(5) . . ?
C58A C46A C47A 119.3(5) . . ?
C45A C46A C47A 108.7(4) . . ?
C48A C47A C46A 120.4(4) . . ?
C48A C47A C28A 119.7(5) . . ?
C46A C47A C28A 107.5(4) . . ?
C47A C48A C49A 120.0(5) . . ?
C47A C48A C31A 120.0(4) . . ?
C49A C48A C31A 108.1(4) . . ?
C59A C49A C50A 120.3(5) . . ?
C59A C49A C48A 119.9(5) . . ?
C50A C49A C48A 107.0(5) . . ?
C51A C50A C32A 120.4(5) . . ?
C51A C50A C49A 119.6(5) . . ?
C32A C50A C49A 108.9(4) . . ?
C50A C51A C52A 120.1(5) . . ?
C50A C51A C35A 119.3(5) . . ?
C52A C51A C35A 107.9(4) . . ?
C60A C52A C53A 119.9(5) . . ?
C60A C52A C51A 120.6(5) . . ?
C53A C52A C51A 107.9(5) . . ?
C54A C53A C52A 120.5(5) . . ?
C54A C53A C36A 119.8(5) . . ?
C52A C53A C36A 108.0(5) . . ?
C53A C54A C39A 119.8(5) . . ?
C53A C54A C55A 119.8(5) . . ?
C39A C54A C55A 107.4(4) . . ?
C56A C55A C41A 121.4(5) . . ?
C56A C55A C54A 119.4(5) . . ?
C41A C55A C54A 107.9(4) . . ?
C55A C56A C57A 119.1(5) . . ?
C55A C56A C60A 120.3(5) . . ?
C57A C56A C60A 108.1(4) . . ?
C43A C57A C56A 120.0(5) . . ?
C43A C57A C58A 119.8(4) . . ?
C56A C57A C58A 108.2(5) . . ?
C46A C58A C59A 120.5(5) . . ?
C46A C58A C57A 120.4(5) . . ?
C59A C58A C57A 107.8(4) . . ?
C49A C59A C58A 119.8(4) . . ?
C49A C59A C60A 120.3(5) . . ?
C58A C59A C60A 107.9(5) . . ?
C52A C60A C56A 120.0(5) . . ?
C52A C60A C59A 119.1(5) . . ?
C56A C60A C59A 108.0(5) . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_C60Cl4
_database_code_depnum_ccdc_archive 'CCDC 2247741'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov' 'Moscow State University'
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 Cl7 Sb'
_chemical_formula_weight         1090.50

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   11.919(2)
_cell_length_b                   12.101(2)
_cell_length_c                   12.228(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.11(3)
_cell_angle_gamma                90
_cell_volume                     1710.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3763
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.22

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.410
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1088
_exptl_absorpt_correction_T_max  0.1621
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15264
_diffrn_reflns_av_unetI/netI     0.1545
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.405
_diffrn_reflns_theta_max         34.081
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_point_group_measured_fraction_full 0.723
_reflns_number_total             9629
_reflns_number_gt                6886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.378
_reflns_Friedel_fraction_max     0.392
_reflns_Friedel_fraction_full    0.425

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.28(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9629
_refine_ls_number_parameters     614
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1856
_refine_ls_wR_factor_gt          0.1668
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.004

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
Sb1 Sb 0.00804(4) 0.48319(8) 0.42784(4) 0.01550(12) Uani 1 1 d . . . . .
Cl1 Cl 0.62656(19) 0.52664(18) 1.25704(17) 0.0165(4) Uani 1 1 d . . . . .
Cl2 Cl 0.8190(2) 0.2863(2) 1.2443(2) 0.0162(5) Uani 1 1 d . . . . .
Cl3 Cl 0.8273(2) 0.6730(2) 1.2481(2) 0.0163(5) Uani 1 1 d . . . . .
Cl4 Cl 0.25093(16) 0.4735(2) 0.91934(17) 0.0172(4) Uani 1 1 d . . . . .
Cl5 Cl 0.11740(16) 0.4830(3) 0.29131(15) 0.0194(3) Uani 1 1 d . . . . .
Cl6 Cl 0.1196(3) 0.3489(2) 0.5423(3) 0.0270(6) Uani 1 1 d . . . . .
Cl7 Cl 0.1062(3) 0.6322(2) 0.5292(3) 0.0273(6) Uani 1 1 d . . . . .
C1 C 0.6553(8) 0.5336(7) 1.1162(8) 0.0137(16) Uani 1 1 d . . . . .
C2 C 0.5458(9) 0.5730(8) 1.0290(8) 0.0128(17) Uani 1 1 d . . . . .
C3 C 0.4877(6) 0.4796(9) 0.9824(5) 0.0109(11) Uani 1 1 d . . . . .
C4 C 0.5601(10) 0.3817(9) 1.0198(9) 0.0169(19) Uani 1 1 d . . . . .
C5 C 0.6615(9) 0.4109(8) 1.0860(8) 0.0156(18) Uani 1 1 d . . . . .
C6 C 0.7700(9) 0.3484(8) 1.1042(9) 0.0138(18) Uani 1 1 d . . . . .
C7 C 0.8634(9) 0.4230(8) 1.0801(9) 0.0119(17) Uani 1 1 d . . . . .
C8 C 0.8614(9) 0.5340(9) 1.0842(8) 0.0122(17) Uani 1 1 d . . . . .
C9 C 0.7664(9) 0.6041(9) 1.1130(10) 0.0158(19) Uani 1 1 d . . . . .
C10 C 0.7463(9) 0.6926(8) 1.0230(8) 0.0142(18) Uani 1 1 d . . . . .
C11 C 0.6419(10) 0.7288(8) 0.9614(9) 0.017(2) Uani 1 1 d . . . . .
C12 C 0.5234(9) 0.6853(8) 0.9763(9) 0.0133(17) Uani 1 1 d . . . . .
C13 C 0.4604(9) 0.6712(8) 0.8523(9) 0.0146(18) Uani 1 1 d . . . . .
C14 C 0.3974(9) 0.5799(8) 0.8088(9) 0.0122(17) Uani 1 1 d . . . . .
C15 C 0.3891(6) 0.4794(10) 0.8800(5) 0.0112(11) Uani 1 1 d . U . . .
C16 C 0.4041(9) 0.3843(8) 0.8027(9) 0.0121(17) Uani 1 1 d . . . . .
C17 C 0.4704(9) 0.2928(8) 0.8390(8) 0.0122(17) Uani 1 1 d . U . . .
C18 C 0.5375(9) 0.2710(8) 0.9602(9) 0.0131(17) Uani 1 1 d . . . . .
C19 C 0.6514(9) 0.2288(9) 0.9441(10) 0.0164(19) Uani 1 1 d . . . . .
C20 C 0.7576(10) 0.2643(9) 1.0089(9) 0.0168(19) Uani 1 1 d . . . . .
C21 C 0.8551(9) 0.2730(8) 0.9599(9) 0.0143(18) Uani 1 1 d . . . . .
C22 C 0.9199(9) 0.3672(8) 1.0028(9) 0.0120(17) Uani 1 1 d . . . . .
C23 C 0.9763(8) 0.4304(9) 0.9349(9) 0.0129(17) Uani 1 1 d . . . . .
C24 C 0.9735(10) 0.5483(8) 0.9392(9) 0.0164(19) Uani 1 1 d . . . . .
C25 C 0.9144(10) 0.5984(8) 1.0112(10) 0.0154(19) Uani 1 1 d . . . . .
C26 C 0.8425(10) 0.6952(9) 0.9732(9) 0.0156(18) Uani 1 1 d . . . . .
C27 C 0.8370(10) 0.7374(8) 0.8667(10) 0.018(2) Uani 1 1 d . . . . .
C28 C 0.7229(11) 0.7735(8) 0.8003(10) 0.020(2) Uani 1 1 d . . . . .
C29 C 0.6294(9) 0.7683(7) 0.8496(9) 0.0135(17) Uani 1 1 d . . . . .
C30 C 0.5177(9) 0.7325(9) 0.7792(9) 0.0151(18) Uani 1 1 d . . . . .
C31 C 0.5064(10) 0.7037(8) 0.6696(9) 0.0162(19) Uani 1 1 d . . . . .
C32 C 0.4404(10) 0.6062(9) 0.6236(9) 0.0166(19) Uani 1 1 d . . . . .
C33 C 0.3892(9) 0.5459(8) 0.6934(9) 0.0134(18) Uani 1 1 d . . . . .
C34 C 0.3926(9) 0.4261(8) 0.6919(8) 0.0117(17) Uani 1 1 d . . . . .
C35 C 0.4462(10) 0.3721(8) 0.6160(9) 0.0141(18) Uani 1 1 d . . . . .
C36 C 0.5150(10) 0.2787(8) 0.6523(9) 0.0151(18) Uani 1 1 d . . . . .
C37 C 0.5308(10) 0.2399(8) 0.7627(10) 0.020(2) Uani 1 1 d . . . . .
C38 C 0.6428(10) 0.2013(8) 0.8263(8) 0.017(2) Uani 1 1 d . . . . .
C39 C 0.7360(10) 0.2020(9) 0.7804(10) 0.019(2) Uani 1 1 d . . . . .
C40 C 0.8454(10) 0.2395(9) 0.8464(9) 0.017(2) Uani 1 1 d . . . . .
C41 C 0.9018(9) 0.3075(7) 0.7757(9) 0.0151(18) Uani 1 1 d . . . . .
C42 C 0.9664(9) 0.3974(9) 0.8189(10) 0.017(2) Uani 1 1 d . . . . .
C43 C 0.9572(7) 0.4979(9) 0.7527(8) 0.0186(19) Uani 1 1 d . . . . .
C44 C 0.9613(10) 0.5898(9) 0.8254(9) 0.0161(19) Uani 1 1 d . . . . .
C45 C 0.8940(8) 0.6847(7) 0.7906(8) 0.0131(17) Uani 1 1 d . . . . .
C46 C 0.8159(8) 0.6879(8) 0.6783(8) 0.0161(17) Uani 1 1 d . . . . .
C47 C 0.7121(9) 0.7443(8) 0.6860(9) 0.0172(19) Uani 1 1 d . . . . .
C48 C 0.6051(9) 0.7077(8) 0.6191(8) 0.0161(18) Uani 1 1 d . . . . .
C49 C 0.6030(10) 0.6146(9) 0.5451(8) 0.019(2) Uani 1 1 d . . . . .
C50 C 0.4971(9) 0.5507(9) 0.5454(9) 0.0169(19) Uani 1 1 d . . . . .
C51 C 0.5027(10) 0.4379(10) 0.5447(9) 0.020(2) Uani 1 1 d . . . . .
C52 C 0.6051(10) 0.3810(10) 0.5350(9) 0.023(2) Uani 1 1 d . . . . .
C53 C 0.6169(10) 0.2818(9) 0.6031(9) 0.019(2) Uani 1 1 d . . . . .
C54 C 0.7246(10) 0.2454(8) 0.6651(9) 0.018(2) Uani 1 1 d . . . . .
C55 C 0.8263(9) 0.3103(8) 0.6632(9) 0.0157(18) Uani 1 1 d . . . . .
C56 C 0.8170(10) 0.4049(9) 0.5985(9) 0.021(2) Uani 1 1 d . . . . .
C57 C 0.8842(7) 0.4998(10) 0.6431(7) 0.021(2) Uani 1 1 d . . . . .
C58 C 0.8134(10) 0.5988(9) 0.6058(8) 0.0195(19) Uani 1 1 d . . . . .
C59 C 0.7018(10) 0.5623(9) 0.5381(9) 0.022(2) Uani 1 1 d . . . . .
C60 C 0.7062(9) 0.4420(9) 0.5341(8) 0.0183(18) 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
Sb1 Cl7 2.335(3) . ?
Sb1 Cl6 2.336(3) . ?
Sb1 Cl5 2.3552(19) . ?
Cl1 C1 1.837(10) . ?
Cl2 C6 1.830(10) . ?
Cl3 C9 1.835(11) . ?
Cl4 C15 1.827(7) . ?
C1 C5 1.536(13) . ?
C1 C2 1.545(14) . ?
C1 C9 1.584(15) . ?
C2 C3 1.374(14) . ?
C2 C12 1.500(14) . ?
C3 C4 1.471(15) . ?
C3 C15 1.494(9) . ?
C4 C5 1.328(15) . ?
C4 C18 1.518(14) . ?
C5 C6 1.468(14) . ?
C6 C7 1.516(14) . ?
C6 C20 1.527(16) . ?
C7 C8 1.345(10) . ?
C7 C22 1.453(15) . ?
C8 C25 1.441(15) . ?
C8 C9 1.523(15) . ?
C9 C10 1.512(16) . ?
C10 C11 1.361(15) . ?
C10 C26 1.424(15) . ?
C11 C29 1.422(14) . ?
C11 C12 1.559(16) . ?
C12 C13 1.529(14) . ?
C12 C18 1.574(11) 2_657 ?
C13 C14 1.368(14) . ?
C13 C30 1.454(15) . ?
C14 C33 1.450(15) . ?
C14 C15 1.513(15) . ?
C15 C16 1.527(14) . ?
C16 C17 1.369(14) . ?
C16 C34 1.421(14) . ?
C17 C37 1.459(15) . ?
C17 C18 1.526(14) . ?
C18 C19 1.507(15) . ?
C19 C20 1.388(16) . ?
C19 C38 1.457(15) . ?
C20 C21 1.436(16) . ?
C21 C22 1.405(15) . ?
C21 C40 1.423(15) . ?
C22 C23 1.414(15) . ?
C23 C24 1.429(12) . ?
C23 C42 1.450(15) . ?
C24 C25 1.393(16) . ?
C24 C44 1.454(15) . ?
C25 C26 1.459(16) . ?
C26 C27 1.385(15) . ?
C27 C45 1.429(15) . ?
C27 C28 1.470(16) . ?
C28 C29 1.393(16) . ?
C28 C47 1.416(16) . ?
C29 C30 1.463(14) . ?
C30 C31 1.359(15) . ?
C31 C32 1.454(15) . ?
C31 C48 1.457(16) . ?
C32 C33 1.374(17) . ?
C32 C50 1.462(16) . ?
C33 C34 1.450(10) . ?
C34 C35 1.410(14) . ?
C35 C36 1.403(15) . ?
C35 C51 1.461(16) . ?
C36 C37 1.398(16) . ?
C36 C53 1.481(15) . ?
C37 C38 1.448(15) . ?
C38 C39 1.362(16) . ?
C39 C40 1.430(15) . ?
C39 C54 1.480(16) . ?
C40 C41 1.470(15) . ?
C41 C42 1.362(14) . ?
C41 C55 1.449(15) . ?
C42 C43 1.449(16) . ?
C43 C57 1.409(12) . ?
C43 C44 1.417(15) . ?
C44 C45 1.406(14) . ?
C45 C46 1.459(14) . ?
C46 C58 1.392(14) . ?
C46 C47 1.436(15) . ?
C47 C48 1.408(15) . ?
C48 C49 1.441(15) . ?
C49 C59 1.358(16) . ?
C49 C50 1.481(16) . ?
C50 C51 1.366(14) . ?
C51 C52 1.432(17) . ?
C52 C60 1.415(16) . ?
C52 C53 1.448(17) . ?
C53 C54 1.394(17) . ?
C54 C55 1.449(14) . ?
C55 C56 1.380(15) . ?
C56 C57 1.430(15) . ?
C56 C60 1.435(15) . ?
C57 C58 1.473(15) . ?
C58 C59 1.453(16) . ?
C59 C60 1.458(17) . ?

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
Cl7 Sb1 Cl6 94.63(11) . . ?
Cl7 Sb1 Cl5 94.86(11) . . ?
Cl6 Sb1 Cl5 95.24(11) . . ?
C5 C1 C2 102.4(8) . . ?
C5 C1 C9 115.1(9) . . ?
C2 C1 C9 112.7(8) . . ?
C5 C1 Cl1 102.3(6) . . ?
C2 C1 Cl1 110.0(7) . . ?
C9 C1 Cl1 113.3(7) . . ?
C3 C2 C12 123.2(9) . . ?
C3 C2 C1 106.7(8) . . ?
C12 C2 C1 127.5(9) . . ?
C2 C3 C4 109.6(6) . . ?
C2 C3 C15 124.3(10) . . ?
C4 C3 C15 122.7(9) . . ?
C5 C4 C3 110.7(9) . . ?
C5 C4 C18 123.8(10) . . ?
C3 C4 C18 122.7(9) . . ?
C4 C5 C6 126.4(10) . . ?
C4 C5 C1 108.3(9) . . ?
C6 C5 C1 123.6(10) . . ?
C5 C6 C7 109.0(8) . . ?
C5 C6 C20 108.0(9) . . ?
C7 C6 C20 100.8(8) . . ?
C5 C6 Cl2 115.0(7) . . ?
C7 C6 Cl2 110.2(7) . . ?
C20 C6 Cl2 112.9(7) . . ?
C8 C7 C22 120.2(11) . . ?
C8 C7 C6 124.5(11) . . ?
C22 C7 C6 109.2(9) . . ?
C7 C8 C25 120.2(11) . . ?
C7 C8 C9 125.8(11) . . ?
C25 C8 C9 107.8(9) . . ?
C10 C9 C8 102.7(9) . . ?
C10 C9 C1 114.5(8) . . ?
C8 C9 C1 112.3(8) . . ?
C10 C9 Cl3 106.9(7) . . ?
C8 C9 Cl3 107.9(7) . . ?
C1 C9 Cl3 111.8(8) . . ?
C11 C10 C26 118.6(10) . . ?
C11 C10 C9 126.3(10) . . ?
C26 C10 C9 109.0(9) . . ?
C10 C11 C29 120.5(10) . . ?
C10 C11 C12 124.0(10) . . ?
C29 C11 C12 109.9(9) . . ?
C2 C12 C13 108.5(8) . . ?
C2 C12 C11 106.6(8) . . ?
C13 C12 C11 99.3(8) . . ?
C2 C12 C18 116.1(8) . 2_657 ?
C13 C12 C18 112.8(7) . 2_657 ?
C11 C12 C18 112.0(7) . 2_657 ?
C14 C13 C30 117.9(9) . . ?
C14 C13 C12 124.5(9) . . ?
C30 C13 C12 111.2(9) . . ?
C13 C14 C33 120.5(10) . . ?
C13 C14 C15 122.2(9) . . ?
C33 C14 C15 109.4(8) . . ?
C3 C15 C14 109.4(8) . . ?
C3 C15 C16 109.5(8) . . ?
C14 C15 C16 102.5(5) . . ?
C3 C15 Cl4 110.8(5) . . ?
C14 C15 Cl4 111.9(7) . . ?
C16 C15 Cl4 112.5(7) . . ?
C17 C16 C34 120.7(9) . . ?
C17 C16 C15 123.7(9) . . ?
C34 C16 C15 108.8(8) . . ?
C16 C17 C37 118.9(9) . . ?
C16 C17 C18 125.4(9) . . ?
C37 C17 C18 108.8(9) . . ?
C19 C18 C4 107.5(9) . . ?
C19 C18 C17 102.0(8) . . ?
C4 C18 C17 107.6(8) . . ?
C19 C18 C12 112.4(7) . 2_647 ?
C4 C18 C12 113.2(8) . 2_647 ?
C17 C18 C12 113.4(7) . 2_647 ?
C20 C19 C38 118.0(10) . . ?
C20 C19 C18 123.1(10) . . ?
C38 C19 C18 111.0(9) . . ?
C19 C20 C21 120.2(10) . . ?
C19 C20 C6 123.2(10) . . ?
C21 C20 C6 109.4(10) . . ?
C22 C21 C40 120.1(10) . . ?
C22 C21 C20 109.3(10) . . ?
C40 C21 C20 120.4(10) . . ?
C21 C22 C23 121.0(10) . . ?
C21 C22 C7 108.7(9) . . ?
C23 C22 C7 119.5(9) . . ?
C22 C23 C24 120.0(11) . . ?
C22 C23 C42 119.3(10) . . ?
C24 C23 C42 108.3(11) . . ?
C25 C24 C23 118.5(11) . . ?
C25 C24 C44 120.4(10) . . ?
C23 C24 C44 107.9(10) . . ?
C24 C25 C8 121.5(10) . . ?
C24 C25 C26 119.8(10) . . ?
C8 C25 C26 108.6(10) . . ?
C27 C26 C10 123.5(11) . . ?
C27 C26 C25 119.0(10) . . ?
C10 C26 C25 108.5(9) . . ?
C26 C27 C45 121.8(10) . . ?
C26 C27 C28 117.1(10) . . ?
C45 C27 C28 107.2(10) . . ?
C29 C28 C47 121.7(10) . . ?
C29 C28 C27 118.5(10) . . ?
C47 C28 C27 108.7(11) . . ?
C28 C29 C11 121.6(10) . . ?
C28 C29 C30 117.9(10) . . ?
C11 C29 C30 109.5(9) . . ?
C31 C30 C13 121.8(10) . . ?
C31 C30 C29 120.9(10) . . ?
C13 C30 C29 106.6(9) . . ?
C30 C31 C32 120.3(10) . . ?
C30 C31 C48 120.9(10) . . ?
C32 C31 C48 106.2(9) . . ?
C33 C32 C31 118.1(10) . . ?
C33 C32 C50 120.5(10) . . ?
C31 C32 C50 109.5(10) . . ?
C32 C33 C34 120.4(11) . . ?
C32 C33 C14 121.3(10) . . ?
C34 C33 C14 107.5(10) . . ?
C35 C34 C16 120.6(9) . . ?
C35 C34 C33 119.4(11) . . ?
C16 C34 C33 109.9(10) . . ?
C36 C35 C34 119.3(10) . . ?
C36 C35 C51 108.1(10) . . ?
C34 C35 C51 119.3(9) . . ?
C37 C36 C35 120.5(9) . . ?
C37 C36 C53 118.0(10) . . ?
C35 C36 C53 108.9(9) . . ?
C36 C37 C38 121.1(11) . . ?
C36 C37 C17 120.0(10) . . ?
C38 C37 C17 109.4(10) . . ?
C39 C38 C37 120.9(10) . . ?
C39 C38 C19 122.5(10) . . ?
C37 C38 C19 106.9(9) . . ?
C38 C39 C40 119.5(10) . . ?
C38 C39 C54 120.0(10) . . ?
C40 C39 C54 106.5(10) . . ?
C21 C40 C39 119.1(10) . . ?
C21 C40 C41 118.3(10) . . ?
C39 C40 C41 109.3(10) . . ?
C42 C41 C55 120.7(9) . . ?
C42 C41 C40 121.0(10) . . ?
C55 C41 C40 107.7(9) . . ?
C41 C42 C43 119.6(10) . . ?
C41 C42 C23 120.2(10) . . ?
C43 C42 C23 107.0(9) . . ?
C57 C43 C44 120.2(10) . . ?
C57 C43 C42 119.3(9) . . ?
C44 C43 C42 108.8(7) . . ?
C45 C44 C43 121.5(10) . . ?
C45 C44 C24 119.2(10) . . ?
C43 C44 C24 108.0(9) . . ?
C44 C45 C27 119.6(9) . . ?
C44 C45 C46 119.5(9) . . ?
C27 C45 C46 107.8(9) . . ?
C58 C46 C47 121.6(9) . . ?
C58 C46 C45 119.3(9) . . ?
C47 C46 C45 108.2(9) . . ?
C48 C47 C28 120.3(10) . . ?
C48 C47 C46 119.1(10) . . ?
C28 C47 C46 108.1(9) . . ?
C47 C48 C49 119.0(10) . . ?
C47 C48 C31 118.4(9) . . ?
C49 C48 C31 110.4(10) . . ?
C59 C49 C48 121.5(10) . . ?
C59 C49 C50 120.6(10) . . ?
C48 C49 C50 106.9(10) . . ?
C51 C50 C32 119.6(12) . . ?
C51 C50 C49 118.6(12) . . ?
C32 C50 C49 107.0(10) . . ?
C50 C51 C52 121.6(12) . . ?
C50 C51 C35 120.8(12) . . ?
C52 C51 C35 108.2(10) . . ?
C60 C52 C51 119.7(11) . . ?
C60 C52 C53 118.3(10) . . ?
C51 C52 C53 108.4(10) . . ?
C54 C53 C52 121.4(10) . . ?
C54 C53 C36 120.6(10) . . ?
C52 C53 C36 106.3(10) . . ?
C53 C54 C55 118.9(10) . . ?
C53 C54 C39 119.2(9) . . ?
C55 C54 C39 109.0(10) . . ?
C56 C55 C41 120.5(9) . . ?
C56 C55 C54 120.5(10) . . ?
C41 C55 C54 107.5(9) . . ?
C55 C56 C57 119.2(10) . . ?
C55 C56 C60 120.6(10) . . ?
C57 C56 C60 108.2(9) . . ?
C43 C57 C56 120.5(10) . . ?
C43 C57 C58 118.8(9) . . ?
C56 C57 C58 108.1(8) . . ?
C46 C58 C59 118.2(10) . . ?
C46 C58 C57 120.7(9) . . ?
C59 C58 C57 107.7(9) . . ?
C49 C59 C58 120.6(10) . . ?
C49 C59 C60 120.5(11) . . ?
C58 C59 C60 106.7(10) . . ?
C52 C60 C56 120.3(10) . . ?
C52 C60 C59 118.8(11) . . ?
C56 C60 C59 109.3(10) . . ?

_refine_diff_density_max         2.719
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.217

