#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:41:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180273 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/59/7115962.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7115962
loop_
_publ_author_name
'Maria A. Fritz'
'Erhard Kemnitz'
'Sergey I. Troyanov'
_publ_section_title
;
 Capturing an unstable C100 fullerene as chloride, C100(1)Cl12, with a
 nanotubular carbon cage
;
_journal_name_full               Chem.Commun.
_journal_page_first              14577
_journal_paper_doi               10.1039/C4cc06825D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C100 Cl22 Sb2'
_chemical_formula_weight         2224.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.422(2)
_cell_length_b                   12.0920(10)
_cell_length_c                   10.0210(10)
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     3760.8(6)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.85507
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28354
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         35.29
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0230(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         4391
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                3954
_reflns_number_total             4391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06825d2.cif
_cod_data_source_block           16svsb3
_cod_original_cell_volume        3760.8(5)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7115962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.28957(5) 1.0000 -0.07580(17) 0.0397(4) Uani 1 2 d S
Cl2 Cl 0.24521(8) 1.0000 0.1298(3) 0.0331(11) Uani 0.498(8) 2 d SP
Cl2A Cl 0.2475(3) 0.8818(11) 0.2249(12) 0.050(3) Uani 0.1256(19) 1 d P
Cl2B Cl 0.2472(2) 0.9415(7) 0.4133(9) 0.0291(18) Uani 0.1256(19) 1 d P
Cl3 Cl 0.28733(3) 0.69796(9) 0.19671(12) 0.0323(3) Uani 1 1 d .
Cl4 Cl 0.29112(3) 0.81852(10) 0.63085(12) 0.0335(3) Uani 1 1 d .
C1 C 0.32879(15) 1.0000 0.0947(6) 0.0203(10) Uani 1 2 d S
C2 C 0.3093(2) 1.0000 0.2134(7) 0.0340(14) Uani 1 2 d S
C3 C 0.31375(12) 0.9035(3) 0.3047(4) 0.0232(8) Uani 1 1 d .
C4 C 0.33003(11) 0.7938(3) 0.2749(4) 0.0197(7) Uani 1 1 d .
C5 C 0.31622(12) 0.9398(4) 0.4376(4) 0.0255(8) Uani 1 1 d .
C6 C 0.33342(11) 0.8730(3) 0.5662(4) 0.0200(7) Uani 1 1 d .
C7 C 0.36478(10) 0.9439(3) 0.6759(4) 0.0186(7) Uani 1 1 d .
C8 C 0.40454(11) 0.8862(3) 0.7271(4) 0.0170(7) Uani 1 1 d .
C9 C 0.44375(10) 0.9408(3) 0.7899(4) 0.0152(6) Uani 1 1 d .
C10 C 0.48309(10) 0.8824(3) 0.7996(4) 0.0147(6) Uani 1 1 d .
C11 C 0.52267(10) 0.9406(3) 0.8561(4) 0.0142(6) Uani 1 1 d .
C12 C 0.56215(10) 0.8820(3) 0.8678(4) 0.0153(6) Uani 1 1 d .
C13 C 0.60115(10) 0.9413(3) 0.9157(4) 0.0171(7) Uani 1 1 d .
C14 C 0.64044(10) 0.9028(3) 0.8949(4) 0.0182(7) Uani 1 1 d .
C15 C 0.63972(11) 0.8114(3) 0.8150(4) 0.0183(7) Uani 1 1 d .
C16 C 0.59993(11) 0.7565(3) 0.7539(4) 0.0175(7) Uani 1 1 d .
C17 C 0.56136(11) 0.7858(3) 0.7842(4) 0.0162(7) Uani 1 1 d .
C18 C 0.52139(11) 0.7498(3) 0.6900(4) 0.0162(7) Uani 1 1 d .
C19 C 0.48242(11) 0.7857(3) 0.7161(4) 0.0147(6) Uani 1 1 d .
C20 C 0.44216(11) 0.7487(3) 0.6225(4) 0.0169(7) Uani 1 1 d .
C21 C 0.40367(11) 0.7899(3) 0.6435(4) 0.0179(7) Uani 1 1 d .
C22 C 0.36306(11) 0.7848(3) 0.5390(4) 0.0211(8) Uani 1 1 d .
C23 C 0.36167(11) 0.7489(3) 0.4092(4) 0.0209(7) Uani 1 1 d .
C24 C 0.40104(11) 0.7182(3) 0.3808(4) 0.0190(7) Uani 1 1 d .
C25 C 0.44084(11) 0.7111(3) 0.4869(4) 0.0170(7) Uani 1 1 d .
C26 C 0.47994(11) 0.7119(3) 0.4463(4) 0.0167(7) Uani 1 1 d .
Sb1 Sb 0.09149(6) 1.0000 0.06978(10) 0.0389(5) Uani 0.566(3) 2 d SP
Sb1A Sb 0.12287(11) 1.0000 0.09039(16) 0.0476(8) Uani 0.372(3) 2 d SP
Sb1B Sb 0.0578(9) 1.0000 0.038(3) 0.126(7) Uiso 0.0628(3) 2 d SP
Cl5 Cl 0.08051(18) 1.0000 -0.1774(4) 0.0508(9) Uani 0.628(3) 2 d SP
Cl5A Cl 0.1111(4) 1.0000 -0.1561(8) 0.056(2) Uani 0.297(3) 2 d SP
Cl5B Cl 0.0551(6) 1.0000 -0.125(2) 0.028(4) Uiso 0.0743(7) 2 d SP
Cl6 Cl 0.09864(18) 1.0000 0.3118(4) 0.0469(11) Uani 0.503(3) 2 d SP
Cl60 Cl 0.0591(6) 1.0000 0.228(2) 0.054(4) Uani 0.1257(7) 2 d SP
Cl6A Cl 0.1376(3) 1.0000 0.3331(7) 0.069(2) Uani 0.372(3) 2 d SP
Cl7 Cl 0.03658(12) 0.8625(2) 0.0366(3) 0.0434(8) Uani 0.471(3) 1 d P
Cl7A Cl 0.1121(7) 0.8136(14) 0.0943(14) 0.065(4) Uani 0.1115(10) 1 d PU
Cl7B Cl 0.0717(4) 0.8608(7) 0.0682(7) 0.059(2) Uani 0.2043(19) 1 d PU
Cl8 Cl 0.14143(16) 0.8589(3) 0.0973(4) 0.0475(10) Uani 0.471(3) 1 d P
Cl8A Cl 0.1802(8) 0.883(2) 0.0976(19) 0.080(6) Uani 0.1300(12) 1 d PU
Cl8B Cl 0.1632(12) 0.8391(16) 0.1067(19) 0.063(6) Uani 0.1115(10) 1 d PU
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'
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
Cl2A Cl2 Cl2A 113.7(9) 6_575 .
Cl2A Cl2 C2 83.9(3) 6_575 .
Cl2A Cl2 C2 83.9(3) . .
Cl2A Cl2 Cl8A 116.7(6) 6_575 .
Cl2A Cl2 Cl8A 59.5(5) . .
C2 Cl2 Cl8A 142.5(4) . .
Cl2A Cl2 Cl8A 59.5(5) 6_575 6_575
Cl2A Cl2 Cl8A 116.7(6) . 6_575
C2 Cl2 Cl8A 142.5(4) . 6_575
Cl8A Cl2 Cl8A 69.7(8) . 6_575
Cl2 Cl2A Cl2B 102.2(7) . .
Cl2 Cl2A C3 89.0(5) . .
Cl2B Cl2A C3 83.1(5) . .
Cl2 Cl2A Cl8A 78.2(7) . .
Cl2B Cl2A Cl8A 105.5(7) . .
C3 Cl2A Cl8A 165.8(8) . .
Cl2B Cl2B Cl2A 110.9(4) 6_575 .
Cl2B Cl2B C5 90.5(2) 6_575 .
Cl2A Cl2B C5 79.5(4) . .
C2 C1 C14 111.3(3) . 5_676
C2 C1 C14 111.3(3) . 2_656
C14 C1 C14 100.8(4) 5_676 2_656
C2 C1 Cl1 113.9(4) . .
C14 C1 Cl1 109.3(3) 5_676 .
C14 C1 Cl1 109.3(3) 2_656 .
C3 C2 C3 105.7(6) 6_575 .
C3 C2 C1 120.5(3) 6_575 .
C3 C2 C1 120.5(3) . .
C3 C2 Cl2 99.5(3) 6_575 .
C3 C2 Cl2 99.5(3) . .
C1 C2 Cl2 107.0(5) . .
C5 C3 C2 108.5(4) . .
C5 C3 C4 123.4(4) . .
C2 C3 C4 124.2(4) . .
C5 C3 Cl2A 100.2(4) . .
C2 C3 Cl2A 87.4(5) . .
C4 C3 Cl2A 101.3(5) . .
C3 C4 C15 108.6(3) . 2_656
C3 C4 C23 108.9(3) . .
C15 C4 C23 100.7(3) 2_656 .
C3 C4 Cl3 112.8(3) . .
C15 C4 Cl3 112.2(3) 2_656 .
C23 C4 Cl3 112.8(3) . .
C3 C5 C5 108.5(2) . 6_575
C3 C5 C6 124.5(4) . .
C5 C5 C6 122.9(2) 6_575 .
C3 C5 Cl2B 97.1(3) . .
C5 C5 Cl2B 89.5(2) 6_575 .
C6 C5 Cl2B 102.5(3) . .
C5 C6 C22 109.0(3) . .
C5 C6 C7 108.9(3) . .
C22 C6 C7 101.6(3) . .
C5 C6 Cl4 112.1(3) . .
C22 C6 Cl4 113.3(3) . .
C7 C6 Cl4 111.4(3) . .
C7 C7 C8 119.4(2) 6_575 .
C7 C7 C6 124.2(2) 6_575 .
C8 C7 C6 109.2(3) . .
C9 C8 C7 122.5(3) . .
C9 C8 C21 120.4(3) . .
C7 C8 C21 109.0(3) . .
C8 C9 C9 117.9(2) . 6_575
C8 C9 C10 118.0(3) . .
C9 C9 C10 119.44(19) 6_575 .
C11 C10 C19 119.6(3) . .
C11 C10 C9 117.5(3) . .
C19 C10 C9 119.9(3) . .
C10 C11 C11 119.53(18) . 6_575
C10 C11 C12 117.7(3) . .
C11 C11 C12 119.54(19) 6_575 .
C13 C12 C17 118.4(3) . .
C13 C12 C11 117.8(3) . .
C17 C12 C11 119.2(3) . .
C12 C13 C13 120.53(19) . 6_575
C12 C13 C14 122.3(3) . .
C13 C13 C14 109.0(2) 6_575 .
C15 C14 C13 119.1(3) . .
C15 C14 C1 124.5(4) . 5_676
C13 C14 C1 109.4(3) . 5_676
C14 C15 C16 119.4(3) . .
C14 C15 C4 123.8(3) . 2_656
C16 C15 C4 109.8(3) . 2_656
C17 C16 C24 120.5(3) . 2_656
C17 C16 C15 122.6(3) . .
C24 C16 C15 109.3(3) 2_656 .
C16 C17 C12 117.5(3) . .
C16 C17 C18 118.0(3) . .
C12 C17 C18 119.5(3) . .
C26 C18 C19 119.2(3) 2_656 .
C26 C18 C17 119.9(3) 2_656 .
C19 C18 C17 117.8(3) . .
C18 C19 C10 119.3(3) . .
C18 C19 C20 117.9(3) . .
C10 C19 C20 119.4(3) . .
C21 C20 C25 118.1(3) . .
C21 C20 C19 117.7(3) . .
C25 C20 C19 119.5(3) . .
C20 C21 C22 122.8(4) . .
C20 C21 C8 120.3(3) . .
C22 C21 C8 108.8(3) . .
C23 C22 C21 119.0(3) . .
C23 C22 C6 123.4(4) . .
C21 C22 C6 109.7(3) . .
C22 C23 C24 119.2(3) . .
C22 C23 C4 123.6(4) . .
C24 C23 C4 108.9(3) . .
C25 C24 C16 119.9(3) . 2_656
C25 C24 C23 122.4(4) . .
C16 C24 C23 109.1(3) 2_656 .
C24 C25 C20 117.9(3) . .
C24 C25 C26 118.2(4) . .
C20 C25 C26 118.9(3) . .
C26 C26 C18 119.3(4) 2_656 2_656
C26 C26 C25 118.1(4) 2_656 .
C18 C26 C25 119.1(3) 2_656 .
Sb1A Sb1 Sb1B 174.5(14) . .
Sb1A Sb1 Cl7B 110.4(4) . 6_575
Sb1B Sb1 Cl7B 70.1(4) . 6_575
Sb1A Sb1 Cl7B 110.4(4) . .
Sb1B Sb1 Cl7B 70.1(4) . .
Cl7B Sb1 Cl7B 138.5(8) 6_575 .
Sb1A Sb1 Cl5B 119.9(6) . .
Sb1B Sb1 Cl5B 54.6(16) . .
Cl7B Sb1 Cl5B 83.2(3) 6_575 .
Cl7B Sb1 Cl5B 83.2(3) . .
Sb1A Sb1 Cl60 123.2(6) . .
Sb1B Sb1 Cl60 62.3(15) . .
Cl7B Sb1 Cl60 75.9(3) 6_575 .
Cl7B Sb1 Cl60 75.9(3) . .
Cl5B Sb1 Cl60 116.9(8) . .
Sb1A Sb1 Cl8 47.55(12) . .
Sb1B Sb1 Cl8 132.0(2) . .
Cl7B Sb1 Cl8 157.9(4) 6_575 .
Cl7B Sb1 Cl8 63.1(4) . .
Cl5B Sb1 Cl8 108.5(4) . .
Cl60 Sb1 Cl8 112.9(3) . .
Sb1A Sb1 Cl8 47.55(12) . 6_575
Sb1B Sb1 Cl8 132.0(2) . 6_575
Cl7B Sb1 Cl8 63.1(4) 6_575 6_575
Cl7B Sb1 Cl8 157.9(4) . 6_575
Cl5B Sb1 Cl8 108.5(4) . 6_575
Cl60 Sb1 Cl8 112.9(3) . 6_575
Cl8 Sb1 Cl8 95.0(2) . 6_575
Sb1A Sb1 Cl7A 74.3(5) . 6_575
Sb1B Sb1 Cl7A 105.9(5) . 6_575
Cl7B Sb1 Cl7A 36.1(6) 6_575 6_575
Cl7B Sb1 Cl7A 172.1(6) . 6_575
Cl5B Sb1 Cl7A 100.1(4) . 6_575
Cl60 Sb1 Cl7A 96.3(4) . 6_575
Cl8 Sb1 Cl7A 121.9(6) . 6_575
Cl8 Sb1 Cl7A 27.1(5) 6_575 6_575
Sb1A Sb1 Cl7A 74.3(5) . .
Sb1B Sb1 Cl7A 105.9(5) . .
Cl7B Sb1 Cl7A 172.1(6) 6_575 .
Cl7B Sb1 Cl7A 36.1(6) . .
Cl5B Sb1 Cl7A 100.1(4) . .
Cl60 Sb1 Cl7A 96.3(4) . .
Cl8 Sb1 Cl7A 27.1(5) . .
Cl8 Sb1 Cl7A 121.9(6) 6_575 .
Cl7A Sb1 Cl7A 148.2(11) 6_575 .
Sb1A Sb1 Cl6 89.77(18) . .
Sb1B Sb1 Cl6 95.8(14) . .
Cl7B Sb1 Cl6 86.4(2) 6_575 .
Cl7B Sb1 Cl6 86.4(2) . .
Cl5B Sb1 Cl6 150.3(6) . .
Cl60 Sb1 Cl6 33.5(6) . .
Cl8 Sb1 Cl6 91.16(13) . .
Cl8 Sb1 Cl6 91.16(13) 6_575 .
Cl7A Sb1 Cl6 87.3(3) 6_575 .
Cl7A Sb1 Cl6 87.3(3) . .
Sb1A Sb1 Cl7 135.86(8) . 6_575
Sb1B Sb1 Cl7 44.51(19) . 6_575
Cl7B Sb1 Cl7 25.6(4) 6_575 6_575
Cl7B Sb1 Cl7 113.6(4) . 6_575
Cl5B Sb1 Cl7 69.7(4) . 6_575
Cl60 Sb1 Cl7 66.2(4) . 6_575
Cl8 Sb1 Cl7 176.54(15) . 6_575
Cl8 Sb1 Cl7 88.35(14) 6_575 6_575
Cl7A Sb1 Cl7 61.6(5) 6_575 6_575
Cl7A Sb1 Cl7 149.6(6) . 6_575
Cl6 Sb1 Cl7 89.47(12) . 6_575
Sb1 Sb1A Cl8 108.86(17) . .
Sb1 Sb1A Cl8 108.86(17) . 6_575
Cl8 Sb1A Cl8 142.1(3) . 6_575
Sb1 Sb1A Sb1B 2.9(7) . .
Cl8 Sb1A Sb1B 108.75(18) . .
Cl8 Sb1A Sb1B 108.75(18) 6_575 .
Sb1 Sb1A Cl7A 81.3(6) . .
Cl8 Sb1A Cl7A 27.9(6) . .
Cl8 Sb1A Cl7A 169.8(6) 6_575 .
Sb1B Sb1A Cl7A 81.5(6) . .
Sb1 Sb1A Cl7A 81.3(6) . 6_575
Cl8 Sb1A Cl7A 169.8(6) . 6_575
Cl8 Sb1A Cl7A 27.9(6) 6_575 6_575
Sb1B Sb1A Cl7A 81.5(6) . 6_575
Cl7A Sb1A Cl7A 161.8(11) . 6_575
Sb1 Sb1A Cl8A 141.3(8) . .
Cl8 Sb1A Cl8A 33.4(7) . .
Cl8 Sb1A Cl8A 108.8(8) 6_575 .
Sb1B Sb1A Cl8A 140.6(8) . .
Cl7A Sb1A Cl8A 61.3(9) . .
Cl7A Sb1A Cl8A 136.7(10) 6_575 .
Sb1 Sb1A Cl8A 141.3(8) . 6_575
Cl8 Sb1A Cl8A 108.8(8) . 6_575
Cl8 Sb1A Cl8A 33.4(7) 6_575 6_575
Sb1B Sb1A Cl8A 140.6(8) . 6_575
Cl7A Sb1A Cl8A 136.7(10) . 6_575
Cl7A Sb1A Cl8A 61.3(9) 6_575 6_575
Cl8A Sb1A Cl8A 75.4(15) . 6_575
Sb1 Sb1A Cl7B 46.4(3) . 6_575
Cl8 Sb1A Cl7B 155.2(4) . 6_575
Cl8 Sb1A Cl7B 62.7(3) 6_575 6_575
Sb1B Sb1A Cl7B 46.7(3) . 6_575
Cl7A Sb1A Cl7B 127.4(7) . 6_575
Cl7A Sb1A Cl7B 34.9(6) 6_575 6_575
Cl8A Sb1A Cl7B 170.5(7) . 6_575
Cl8A Sb1A Cl7B 95.9(8) 6_575 6_575
Sb1 Sb1A Cl7B 46.4(3) . .
Cl8 Sb1A Cl7B 62.7(3) . .
Cl8 Sb1A Cl7B 155.2(3) 6_575 .
Sb1B Sb1A Cl7B 46.7(3) . .
Cl7A Sb1A Cl7B 34.9(6) . .
Cl7A Sb1A Cl7B 127.4(7) 6_575 .
Cl8A Sb1A Cl7B 95.9(8) . .
Cl8A Sb1A Cl7B 170.5(7) 6_575 .
Cl7B Sb1A Cl7B 92.6(6) 6_575 .
Sb1 Sb1A Cl8B 123.0(8) . .
Cl8 Sb1A Cl8B 14.2(8) . .
Cl8 Sb1A Cl8B 127.9(9) 6_575 .
Sb1B Sb1A Cl8B 122.9(8) . .
Cl7A Sb1A Cl8B 42.1(9) . .
Cl7A Sb1A Cl8B 155.6(11) 6_575 .
Cl8A Sb1A Cl8B 19.4(7) . .
Cl8A Sb1A Cl8B 94.6(14) 6_575 .
Cl7B Sb1A Cl8B 169.4(9) 6_575 .
Cl7B Sb1A Cl8B 76.9(9) . .
Sb1 Sb1A Cl8B 123.0(8) . 6_575
Cl8 Sb1A Cl8B 127.9(9) . 6_575
Cl8 Sb1A Cl8B 14.2(8) 6_575 6_575
Sb1B Sb1A Cl8B 122.9(8) . 6_575
Cl7A Sb1A Cl8B 155.6(11) . 6_575
Cl7A Sb1A Cl8B 42.1(9) 6_575 6_575
Cl8A Sb1A Cl8B 94.6(14) . 6_575
Cl8A Sb1A Cl8B 19.4(7) 6_575 6_575
Cl7B Sb1A Cl8B 76.9(9) 6_575 6_575
Cl7B Sb1A Cl8B 169.4(9) . 6_575
Cl8B Sb1A Cl8B 113.7(17) . 6_575
Sb1 Sb1B Cl5B 93.4(19) . .
Sb1 Sb1B Cl7B 75.7(9) . 6_575
Cl5B Sb1B Cl7B 96.6(9) . 6_575
Sb1 Sb1B Cl7B 75.7(9) . .
Cl5B Sb1B Cl7B 96.6(9) . .
Cl7B Sb1B Cl7B 149.0(18) 6_575 .
Sb1 Sb1B Cl7 111.4(8) . 6_575
Cl5B Sb1B Cl7 94.9(10) . 6_575
Cl7B Sb1B Cl7 35.8(3) 6_575 6_575
Cl7B Sb1B Cl7 166.1(17) . 6_575
Sb1 Sb1B Cl7 111.4(8) . .
Cl5B Sb1B Cl7 94.9(10) . .
Cl7B Sb1B Cl7 166.1(17) 6_575 .
Cl7B Sb1B Cl7 35.8(3) . .
Cl7 Sb1B Cl7 135.2(16) 6_575 .
Sb1 Sb1B Cl60 88.4(17) . .
Cl5B Sb1B Cl60 178(2) . .
Cl7B Sb1B Cl60 83.9(9) 6_575 .
Cl7B Sb1B Cl60 83.9(9) . .
Cl7 Sb1B Cl60 84.4(9) 6_575 .
Cl7 Sb1B Cl60 84.4(9) . .
Sb1 Sb1B Sb1A 2.7(7) . .
Cl5B Sb1B Sb1A 90.7(14) . .
Cl7B Sb1B Sb1A 76.0(9) 6_575 .
Cl7B Sb1B Sb1A 76.0(9) . .
Cl7 Sb1B Sb1A 111.7(8) 6_575 .
Cl7 Sb1B Sb1A 111.7(8) . .
Cl60 Sb1B Sb1A 91.0(12) . .
Sb1 Sb1B Cl5 73.8(14) . .
Cl5B Sb1B Cl5 19.6(8) . .
Cl7B Sb1B Cl5 91.5(9) 6_575 .
Cl7B Sb1B Cl5 91.5(9) . .
Cl7 Sb1B Cl5 101.9(9) 6_575 .
Cl7 Sb1B Cl5 101.9(9) . .
Cl60 Sb1B Cl5 162.2(16) . .
Sb1A Sb1B Cl5 71.1(8) . .
Sb1 Sb1B Cl6 61.4(13) . .
Cl5B Sb1B Cl6 154.8(17) . .
Cl7B Sb1B Cl6 78.1(9) 6_575 .
Cl7B Sb1B Cl6 78.1(9) . .
Cl7 Sb1B Cl6 94.6(9) 6_575 .
Cl7 Sb1B Cl6 94.6(9) . .
Cl60 Sb1B Cl6 27.0(7) . .
Sb1A Sb1B Cl6 64.1(7) . .
Cl5 Sb1B Cl6 135.2(11) . .
Sb1 Sb1B Cl7A 53.2(6) . 6_575
Cl5B Sb1B Cl7A 93.0(9) . 6_575
Cl7B Sb1B Cl7A 22.9(7) 6_575 6_575
Cl7B Sb1B Cl7A 128.4(14) . 6_575
Cl7 Sb1B Cl7A 58.5(6) 6_575 6_575
Cl7 Sb1B Cl7A 163.2(13) . 6_575
Cl60 Sb1B Cl7A 88.0(8) . 6_575
Sb1A Sb1B Cl7A 53.3(6) . 6_575
Cl5 Sb1B Cl7A 81.3(7) . 6_575
Cl6 Sb1B Cl7A 72.4(6) . 6_575
Sb1 Sb1B Cl7A 53.2(6) . .
Cl5B Sb1B Cl7A 93.0(9) . .
Cl7B Sb1B Cl7A 128.4(14) 6_575 .
Cl7B Sb1B Cl7A 22.9(7) . .
Cl7 Sb1B Cl7A 163.2(13) 6_575 .
Cl7 Sb1B Cl7A 58.5(6) . .
Cl60 Sb1B Cl7A 88.0(8) . .
Sb1A Sb1B Cl7A 53.3(6) . .
Cl5 Sb1B Cl7A 81.3(7) . .
Cl6 Sb1B Cl7A 72.4(6) . .
Cl7A Sb1B Cl7A 106.3(12) 6_575 .
Cl5A Cl5 Cl5B 140.4(12) . .
Cl5A Cl5 Sb1 86.3(6) . .
Cl5B Cl5 Sb1 54.1(11) . .
Cl5A Cl5 Sb1B 111.0(9) . .
Cl5B Cl5 Sb1B 29.4(12) . .
Sb1 Cl5 Sb1B 24.8(6) . .
Cl5A Cl5 Sb1A 64.5(5) . .
Cl5B Cl5 Sb1A 75.9(11) . .
Sb1 Cl5 Sb1A 21.73(6) . .
Sb1B Cl5 Sb1A 46.5(7) . .
Cl5 Cl5A Cl5B 21.3(7) . .
Cl5 Cl5A Sb1A 94.3(6) . .
Cl5B Cl5A Sb1A 73.1(7) . .
Cl5 Cl5A Sb1 71.6(6) . .
Cl5B Cl5A Sb1 50.3(7) . .
Sb1A Cl5A Sb1 22.76(9) . .
Cl5 Cl5B Sb1B 131.1(18) . .
Cl5 Cl5B Cl5A 18.3(6) . .
Sb1B Cl5B Cl5A 112.7(14) . .
Cl5 Cl5B Sb1 99.0(12) . .
Sb1B Cl5B Sb1 32.1(11) . .
Cl5A Cl5B Sb1 80.6(7) . .
Cl5 Cl5B Sb1A 79.9(10) . .
Sb1B Cl5B Sb1A 51.1(11) . .
Cl5A Cl5B Sb1A 61.6(6) . .
Sb1 Cl5B Sb1A 19.0(2) . .
Cl6A Cl6 Cl60 151.7(9) . .
Cl6A Cl6 Sb1 88.2(4) . .
Cl60 Cl6 Sb1 63.5(8) . .
Cl6A Cl6 Sb1A 65.7(4) . .
Cl60 Cl6 Sb1A 86.0(8) . .
Sb1 Cl6 Sb1A 22.47(6) . .
Cl6A Cl6 Sb1B 111.0(7) . .
Cl60 Cl6 Sb1B 40.7(10) . .
Sb1 Cl6 Sb1B 22.8(6) . .
Sb1A Cl6 Sb1B 45.3(6) . .
Cl6 Cl60 Sb1B 112.3(14) . .
Cl6 Cl60 Sb1 83.0(9) . .
Sb1B Cl60 Sb1 29.3(9) . .
Cl6 Cl60 Cl7B 96.0(8) . .
Sb1B Cl60 Cl7B 45.5(4) . .
Sb1 Cl60 Cl7B 45.8(4) . .
Cl6 Cl60 Cl7B 96.0(8) . 6_575
Sb1B Cl60 Cl7B 45.5(4) . 6_575
Sb1 Cl60 Cl7B 45.8(4) . 6_575
Cl7B Cl60 Cl7B 87.5(7) . 6_575
Cl6 Cl60 Cl6A 13.6(5) . .
Sb1B Cl60 Cl6A 98.8(11) . .
Sb1 Cl60 Cl6A 69.4(5) . .
Cl7B Cl60 Cl6A 86.2(6) . .
Cl7B Cl60 Cl6A 86.2(6) 6_575 .
Cl6 Cl60 Cl7 120.7(7) . .
Sb1B Cl60 Cl7 46.2(5) . .
Sb1 Cl60 Cl7 61.8(5) . .
Cl7B Cl60 Cl7 25.6(3) . .
Cl7B Cl60 Cl7 91.5(7) 6_575 .
Cl6A Cl60 Cl7 111.7(6) . .
Cl6 Cl60 Cl7 120.7(7) . 6_575
Sb1B Cl60 Cl7 46.2(5) . 6_575
Sb1 Cl60 Cl7 61.8(5) . 6_575
Cl7B Cl60 Cl7 91.5(7) . 6_575
Cl7B Cl60 Cl7 25.6(3) 6_575 6_575
Cl6A Cl60 Cl7 111.7(6) . 6_575
Cl7 Cl60 Cl7 84.2(7) . 6_575
Cl6 Cl60 Sb1A 66.0(7) . .
Sb1B Cl60 Sb1A 46.3(9) . .
Sb1 Cl60 Sb1A 17.02(17) . .
Cl7B Cl60 Sb1A 52.4(4) . .
Cl7B Cl60 Sb1A 52.4(4) 6_575 .
Cl6A Cl60 Sb1A 52.4(4) . .
Cl7 Cl60 Sb1A 73.4(5) . .
Cl7 Cl60 Sb1A 73.4(5) 6_575 .
Cl6 Cl6A Sb1A 85.9(4) . .
Cl6 Cl6A Cl60 14.7(5) . .
Sb1A Cl6A Cl60 71.2(5) . .
Cl6 Cl6A Sb1 64.2(3) . .
Sb1A Cl6A Sb1 21.70(9) . .
Cl60 Cl6A Sb1 49.5(5) . .
Cl7B Cl7 Sb1B 69.6(9) . .
Cl7B Cl7 Cl7 177.8(5) . 2
Sb1B Cl7 Cl7 111.3(8) . 2
Cl7B Cl7 Sb1 45.5(4) . .
Sb1B Cl7 Sb1 24.1(8) . .
Cl7 Cl7 Sb1 135.39(9) 2 .
Cl7B Cl7 Cl7A 13.3(6) . .
Sb1B Cl7 Cl7A 82.3(9) . .
Cl7 Cl7 Cl7A 165.2(4) 2 .
Sb1 Cl7 Cl7A 58.3(4) . .
Cl7B Cl7 Cl60 74.9(6) . .
Sb1B Cl7 Cl60 49.4(9) . .
Cl7 Cl7 Cl60 107.2(4) 2 .
Sb1 Cl7 Cl60 52.0(4) . .
Cl7A Cl7 Cl60 85.9(5) . .
Cl8 Cl7A Cl7B 124.7(14) . .
Cl8 Cl7A Cl8B 19.6(9) . .
Cl7B Cl7A Cl8B 144.2(14) . .
Cl8 Cl7A Sb1A 50.8(7) . .
Cl7B Cl7A Sb1A 74.4(8) . .
Cl8B Cl7A Sb1A 70.3(9) . .
Cl8 Cl7A Cl8A 9.4(8) . .
Cl7B Cl7A Cl8A 133.7(11) . .
Cl8B Cl7A Cl8A 10.6(9) . .
Sb1A Cl7A Cl8A 60.2(7) . .
Cl8 Cl7A Sb1 74.9(9) . .
Cl7B Cl7A Sb1 50.0(6) . .
Cl8B Cl7A Sb1 94.5(10) . .
Sb1A Cl7A Sb1 24.36(18) . .
Cl8A Cl7A Sb1 84.2(7) . .
Cl8 Cl7A Cl7 134.2(12) . .
Cl7B Cl7A Cl7 10.4(4) . .
Cl8B Cl7A Cl7 153.4(12) . .
Sb1A Cl7A Cl7 84.5(6) . .
Cl8A Cl7A Cl7 142.9(9) . .
Sb1 Cl7A Cl7 60.1(5) . .
Cl8 Cl7A Sb1B 95.3(11) . .
Cl7B Cl7A Sb1B 29.4(7) . .
Cl8B Cl7A Sb1B 114.9(11) . .
Sb1A Cl7A Sb1B 45.3(6) . .
Cl8A Cl7A Sb1B 104.4(8) . .
Sb1 Cl7A Sb1B 20.9(5) . .
Cl7 Cl7A Sb1B 39.3(5) . .
Cl7 Cl7B Cl7A 156.3(10) . .
Cl7 Cl7B Sb1B 74.7(11) . .
Cl7A Cl7B Sb1B 127.8(12) . .
Cl7 Cl7B Sb1 108.9(7) . .
Cl7A Cl7B Sb1 93.9(8) . .
Sb1B Cl7B Sb1 34.3(9) . .
Cl7 Cl7B Cl8 171.1(5) . .
Cl7A Cl7B Cl8 24.1(7) . .
Sb1B Cl7B Cl8 103.7(10) . .
Sb1 Cl7B Cl8 69.9(3) . .
Cl7 Cl7B Sb1A 132.0(7) . .
Cl7A Cl7B Sb1A 70.7(8) . .
Sb1B Cl7B Sb1A 57.4(9) . .
Sb1 Cl7B Sb1A 23.17(12) . .
Cl8 Cl7B Sb1A 46.9(2) . .
Cl7 Cl7B Cl60 79.5(7) . .
Cl7A Cl7B Cl60 119.4(9) . .
Sb1B Cl7B Cl60 50.6(9) . .
Sb1 Cl7B Cl60 58.3(4) . .
Cl8 Cl7B Cl60 106.4(5) . .
Sb1A Cl7B Cl60 71.8(4) . .
Cl8B Cl8 Cl7A 130(2) . .
Cl8B Cl8 Cl8A 32.9(18) . .
Cl7A Cl8 Cl8A 162.6(15) . .
Cl8B Cl8 Sb1A 128(2) . .
Cl7A Cl8 Sb1A 101.3(10) . .
Cl8A Cl8 Sb1A 96.0(10) . .
Cl8B Cl8 Cl7B 161(2) . .
Cl7A Cl8 Cl7B 31.2(10) . .
Cl8A Cl8 Cl7B 164.8(9) . .
Sb1A Cl8 Cl7B 70.5(3) . .
Cl8B Cl8 Sb1 152(2) . .
Cl7A Cl8 Sb1 78.0(10) . .
Cl8A Cl8 Sb1 119.0(10) . .
Sb1A Cl8 Sb1 23.59(9) . .
Cl7B Cl8 Sb1 47.0(2) . .
Cl8B Cl8A Cl8 30(2) . .
Cl8B Cl8A Cl2A 123(3) . .
Cl8 Cl8A Cl2A 144.1(11) . .
Cl8B Cl8A Sb1A 80(3) . .
Cl8 Cl8A Sb1A 50.6(6) . .
Cl2A Cl8A Sb1A 132.5(13) . .
Cl8B Cl8A Cl7A 23(3) . .
Cl8 Cl8A Cl7A 8.0(7) . .
Cl2A Cl8A Cl7A 141.4(9) . .
Sb1A Cl8A Cl7A 58.5(7) . .
Cl8B Cl8A Cl2 165(3) . .
Cl8 Cl8A Cl2 156.7(15) . .
Cl2A Cl8A Cl2 42.3(6) . .
Sb1A Cl8A Cl2 107.2(10) . .
Cl7A Cl8A Cl2 164.3(10) . .
Cl8 Cl8B Cl8A 117(3) . .
Cl8 Cl8B Cl7A 30.2(18) . .
Cl8A Cl8B Cl7A 147(3) . .
Cl8 Cl8B Sb1A 37.6(14) . .
Cl8A Cl8B Sb1A 80(2) . .
Cl7A Cl8B Sb1A 67.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C1 1.811(5) .
Cl2 Cl2A 1.708(13) 6_575
Cl2 Cl2A 1.708(13) .
Cl2 C2 2.002(8) .
Cl2 Cl8A 2.49(3) .
Cl2 Cl8A 2.49(3) 6_575
Cl2A Cl2B 2.025(16) .
Cl2A C3 2.079(10) .
Cl2A Cl8A 2.19(3) .
Cl2B Cl2B 1.415(17) 6_575
Cl2B C5 2.181(8) .
Cl3 C4 1.801(4) .
Cl4 C6 1.802(4) .
C1 C2 1.500(9) .
C1 C14 1.526(5) 5_676
C1 C14 1.526(5) 2_656
C2 C3 1.463(6) 6_575
C2 C3 1.463(6) .
C3 C5 1.382(6) .
C3 C4 1.490(5) .
C4 C15 1.526(5) 2_656
C4 C23 1.536(5) .
C5 C5 1.455(9) 6_575
C5 C6 1.486(6) .
C6 C22 1.513(5) .
C6 C7 1.527(5) .
C7 C7 1.356(8) 6_575
C7 C8 1.425(5) .
C8 C9 1.409(5) .
C8 C21 1.430(5) .
C9 C9 1.433(7) 6_575
C9 C10 1.436(4) .
C10 C11 1.429(4) .
C10 C19 1.434(5) .
C11 C11 1.436(6) 6_575
C11 C12 1.438(4) .
C12 C13 1.411(5) .
C12 C17 1.429(5) .
C13 C13 1.420(7) 6_575
C13 C14 1.427(5) .
C14 C15 1.361(5) .
C14 C1 1.526(5) 5_676
C15 C16 1.422(5) .
C15 C4 1.526(5) 2_656
C16 C17 1.414(5) .
C16 C24 1.419(6) 2_656
C17 C18 1.433(5) .
C18 C26 1.429(5) 2_656
C18 C19 1.430(5) .
C19 C20 1.441(5) .
C20 C21 1.415(5) .
C20 C25 1.421(5) .
C21 C22 1.427(5) .
C22 C23 1.360(6) .
C23 C24 1.435(5) .
C24 C25 1.418(5) .
C24 C16 1.419(6) 2_656
C25 C26 1.439(5) .
C26 C26 1.429(7) 2_656
C26 C18 1.429(5) 2_656
Sb1 Sb1A 0.978(2) .
Sb1 Sb1B 1.05(3) .
Sb1 Cl7B 1.800(7) 6_575
Sb1 Cl7B 1.800(7) .
Sb1 Cl5B 1.97(2) .
Sb1 Cl60 2.136(18) .
Sb1 Cl8 2.313(4) .
Sb1 Cl8 2.313(4) 6_575
Sb1 Cl7A 2.343(17) 6_575
Sb1 Cl7A 2.343(17) .
Sb1 Cl6 2.369(4) .
Sb1 Cl7 2.388(3) 6_575
Sb1A Cl8 1.803(4) .
Sb1A Cl8 1.803(4) 6_575
Sb1A Sb1B 2.02(3) .
Sb1A Cl7A 2.282(16) .
Sb1A Cl7A 2.282(16) 6_575
Sb1A Cl8A 2.322(17) .
Sb1A Cl8A 2.322(17) 6_575
Sb1A Cl7B 2.329(7) 6_575
Sb1A Cl7B 2.329(7) .
Sb1A Cl8B 2.32(2) .
Sb1A Cl8B 2.32(2) 6_575
Sb1B Cl5B 1.61(3) .
Sb1B Cl7B 1.747(12) 6_575
Sb1B Cl7B 1.747(12) .
Sb1B Cl7 1.798(11) 6_575
Sb1B Cl7 1.798(11) .
Sb1B Cl60 1.89(3) .
Sb1B Cl5 2.47(3) .
Sb1B Cl6 2.68(3) .
Sb1B Cl7A 2.82(2) 6_575
Sb1B Cl7A 2.82(2) .
Cl5 Cl5A 0.954(11) .
Cl5 Cl5B 1.10(2) .
Cl5A Cl5B 1.93(2) .
Cl6 Cl6A 1.219(10) .
Cl6 Cl60 1.32(2) .
Cl60 Cl7B 2.434(16) .
Cl60 Cl7B 2.434(16) 6_575
Cl60 Cl6A 2.46(2) .
Cl60 Cl7 2.480(16) .
Cl60 Cl7 2.480(16) 6_575
Cl7 Cl7B 1.089(10) .
Cl7 Cl7 2.271(7) 2
Cl7 Cl7A 2.42(2) .
Cl7A Cl8 1.09(2) .
Cl7A Cl7B 1.38(2) .
Cl7A Cl8B 1.66(4) .
Cl7A Cl8A 2.35(3) .
Cl7B Cl8 2.195(12) .
Cl8 Cl8B 0.73(3) .
Cl8 Cl8A 1.29(3) .
Cl8A Cl8B 0.78(3) .
