# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_Cs(CoD-8-I)_295K
_database_code_depnum_ccdc_archive 'CCDC 2298165'
loop_
_audit_author_name
_audit_author_address
'Dawid Drozdowski'
;Institute of Low Temperature and Structure Research Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs, C4 H21 B18 Co I'
_chemical_formula_sum            'C4 H21 B18 Co Cs I'
_chemical_formula_weight         582.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 B18 Co1 I Cs'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.469(3)
_cell_length_b                   13.177(4)
_cell_length_c                   20.735(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.05(3)
_cell_angle_gamma                90
_cell_volume                     2032.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3854
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.9570
_cell_measurement_theta_min      2.9570
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.577
_exptl_absorpt_coefficient_mu    4.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9242
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         2.827
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  52.00   1.00   15.00    --   13.31 -19.00-180.00  117
  2  ω    -14.00  31.00   1.00   15.00    --   13.31 -77.00  90.00   45
  3  ω    -20.00  17.00   1.00   15.00    --  -14.40 -99.00 150.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0056337000
_diffrn_orient_matrix_UB_12      0.0104069000
_diffrn_orient_matrix_UB_13      0.0336933000
_diffrn_orient_matrix_UB_21      0.0478666000
_diffrn_orient_matrix_UB_22      -0.0459666000
_diffrn_orient_matrix_UB_23      0.0062232000
_diffrn_orient_matrix_UB_31      0.0822070000
_diffrn_orient_matrix_UB_32      0.0260320000
_diffrn_orient_matrix_UB_33      -0.0024259000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3234
_reflns_number_total             4144
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Boron cage BH refined with riding coordinates:
 C2(H2), C1(H1), C1'(H1'), C2'(H2'), B4'(H4'), B8'(H8'), B4(H4), B7'(H7'),
 B7(H7), B9'(H9'), B9(H9), B5'(H5'), B6'(H6'), B12'(H12'), B10(H10), B10'(H10'),
  B12(H12), B11(H11), B6(H6), B5(H5), B11'(H11')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1 Cs 0.73664(3) 0.48250(3) 0.39615(2) 0.03953(11) Uani 1 1 d . . . . .
I8 I 0.66320(4) 0.90768(3) 0.27829(2) 0.04038(11) Uani 1 1 d . . . . .
Co3 Co 0.28315(6) 0.72617(4) 0.30268(3) 0.02283(14) Uani 1 1 d . . . . .
C2 C 0.2551(5) 0.6205(3) 0.2310(2) 0.0295(10) Uani 1 1 d . . . . .
H2 H 0.212684 0.549881 0.253562 0.035 Uiso 1 1 calc R U . . .
C1 C 0.1168(5) 0.7141(3) 0.2184(2) 0.0277(10) Uani 1 1 d . . . . .
H1 H -0.021752 0.710418 0.232321 0.033 Uiso 1 1 calc R U . . .
C1' C 0.1147(5) 0.7911(4) 0.3642(2) 0.0319(11) Uani 1 1 d . . . . .
H1' H 0.017568 0.837193 0.333862 0.038 Uiso 1 1 calc R U . . .
C2' C 0.3208(5) 0.8255(3) 0.3782(2) 0.0294(10) Uani 1 1 d . . . . .
H2' H 0.369593 0.896643 0.358187 0.035 Uiso 1 1 calc R U . . .
B4' B 0.3152(6) 0.6145(4) 0.3770(2) 0.0286(12) Uani 1 1 d . . . . .
H4' H 0.356892 0.540084 0.359563 0.034 Uiso 1 1 calc R U . . .
B8' B 0.0930(6) 0.6647(4) 0.3611(2) 0.0305(12) Uani 1 1 d . . . . .
H8' H -0.012701 0.623425 0.331559 0.037 Uiso 1 1 calc R U . . .
B4 B 0.2247(6) 0.8274(4) 0.2239(2) 0.0272(11) Uani 1 1 d . . . . .
H4 H 0.167494 0.899115 0.239846 0.033 Uiso 1 1 calc R U . . .
B7' B 0.4613(6) 0.7227(4) 0.3858(2) 0.0272(11) Uani 1 1 d . . . . .
H7' H 0.601283 0.720060 0.373203 0.033 Uiso 1 1 calc R U . . .
B7 B 0.4738(6) 0.6614(4) 0.2474(2) 0.0311(12) Uani 1 1 d . . . . .
H7 H 0.580700 0.623518 0.278435 0.037 Uiso 1 1 calc R U . . .
B8 B 0.4569(6) 0.7962(4) 0.2395(2) 0.0296(12) Uani 1 1 d . . . . .
B9' B 0.1657(6) 0.6234(5) 0.4401(2) 0.0347(13) Uani 1 1 d . . . . .
H9' H 0.110905 0.554623 0.461207 0.042 Uiso 1 1 calc R U . . .
B9 B 0.3679(6) 0.8248(4) 0.1594(3) 0.0337(13) Uani 1 1 d . . . . .
H9 H 0.405754 0.894683 0.134995 0.040 Uiso 1 1 calc R U . . .
B5' B 0.3964(6) 0.6598(4) 0.4556(2) 0.0296(12) Uani 1 1 d . . . . .
H5' H 0.493155 0.615166 0.486973 0.036 Uiso 1 1 calc R U . . .
B6' B 0.4047(7) 0.7942(4) 0.4540(3) 0.0338(13) Uani 1 1 d . . . . .
H6' H 0.507629 0.837905 0.483325 0.041 Uiso 1 1 calc R U . . .
B12' B 0.0374(7) 0.7345(5) 0.4297(3) 0.0399(15) Uani 1 1 d . . . . .
H12' H -0.101633 0.738893 0.443151 0.048 Uiso 1 1 calc R U . . .
B10 B 0.3287(7) 0.7091(5) 0.1155(3) 0.0374(13) Uani 1 1 d . . . . .
H10 H 0.341621 0.703804 0.063209 0.045 Uiso 1 1 calc R U . . .
B10' B 0.2233(7) 0.7319(4) 0.4881(3) 0.0361(13) Uani 1 1 d . . . . .
H10' H 0.207967 0.733350 0.540397 0.043 Uiso 1 1 calc R U . . .
B12 B 0.5203(7) 0.7219(4) 0.1736(3) 0.0336(13) Uani 1 1 d . . . . .
H12 H 0.657706 0.724176 0.158430 0.040 Uiso 1 1 calc R U . . .
B11 B 0.3930(8) 0.6087(5) 0.1703(3) 0.0406(14) Uani 1 1 d . . . . .
H11 H 0.446686 0.536393 0.153793 0.049 Uiso 1 1 calc R U . . .
B6 B 0.1639(7) 0.6408(5) 0.1529(3) 0.0375(13) Uani 1 1 d . . . . .
H6 H 0.068388 0.590116 0.125318 0.045 Uiso 1 1 calc R U . . .
B5 B 0.1468(7) 0.7731(4) 0.1477(3) 0.0354(13) Uani 1 1 d . . . . .
H5 H 0.038492 0.809032 0.116278 0.042 Uiso 1 1 calc R U . . .
B11' B 0.1811(7) 0.8409(5) 0.4398(3) 0.0422(15) Uani 1 1 d . . . . .
H11' H 0.137819 0.913748 0.459235 0.051 Uiso 1 1 calc R 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
I8 B8 2.227(5) . ?
Co3 C2 2.034(5) . ?
Co3 C1 2.060(4) . ?
Co3 C1' 2.055(4) . ?
Co3 C2' 2.040(4) . ?
Co3 B4' 2.129(5) . ?
Co3 B8' 2.108(5) . ?
Co3 B4 2.124(5) . ?
Co3 B7' 2.083(5) . ?
Co3 B7 2.088(5) . ?
Co3 B8 2.134(5) . ?
C2 H2 1.1000 . ?
C2 C1 1.615(6) . ?
C2 B7 1.726(6) . ?
C2 B11 1.703(7) . ?
C2 B6 1.723(7) . ?
C1 H1 1.1000 . ?
C1 B4 1.696(6) . ?
C1 B6 1.728(7) . ?
C1 B5 1.692(7) . ?
C1' H1' 1.1000 . ?
C1' C2' 1.607(6) . ?
C1' B8' 1.674(7) . ?
C1' B12' 1.696(7) . ?
C1' B11' 1.732(7) . ?
C2' H2' 1.1000 . ?
C2' B7' 1.712(6) . ?
C2' B6' 1.692(7) . ?
C2' B11' 1.732(7) . ?
B4' H4' 1.1000 . ?
B4' B8' 1.790(7) . ?
B4' B7' 1.795(7) . ?
B4' B9' 1.798(7) . ?
B4' B5' 1.790(7) . ?
B8' H8' 1.1000 . ?
B8' B9' 1.766(7) . ?
B8' B12' 1.773(8) . ?
B4 H4 1.1000 . ?
B4 B8 1.784(6) . ?
B4 B9 1.785(7) . ?
B4 B5 1.786(7) . ?
B7' H7' 1.1000 . ?
B7' B5' 1.772(7) . ?
B7' B6' 1.782(7) . ?
B7 H7 1.1000 . ?
B7 B8 1.787(8) . ?
B7 B12 1.786(7) . ?
B7 B11 1.798(8) . ?
B8 B9 1.774(7) . ?
B8 B12 1.778(8) . ?
B9' H9' 1.1000 . ?
B9' B5' 1.790(7) . ?
B9' B12' 1.753(8) . ?
B9' B10' 1.774(8) . ?
B9 H9 1.1000 . ?
B9 B10 1.787(8) . ?
B9 B12 1.779(7) . ?
B9 B5 1.783(7) . ?
B5' H5' 1.1000 . ?
B5' B6' 1.772(8) . ?
B5' B10' 1.784(7) . ?
B6' H6' 1.1000 . ?
B6' B10' 1.782(8) . ?
B6' B11' 1.780(7) . ?
B12' H12' 1.1000 . ?
B12' B10' 1.761(7) . ?
B12' B11' 1.767(9) . ?
B10 H10 1.1000 . ?
B10 B12 1.796(7) . ?
B10 B11 1.781(8) . ?
B10 B6 1.758(8) . ?
B10 B5 1.778(8) . ?
B10' H10' 1.1000 . ?
B10' B11' 1.764(9) . ?
B12 H12 1.1000 . ?
B12 B11 1.767(8) . ?
B11 H11 1.1000 . ?
B11 B6 1.769(8) . ?
B6 H6 1.1000 . ?
B6 B5 1.750(8) . ?
B5 H5 1.1000 . ?
B11' H11' 1.1000 . ?

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
C2 Co3 C1 46.46(17) . . ?
C2 Co3 C1' 135.14(17) . . ?
C2 Co3 C2' 176.29(17) . . ?
C2 Co3 B4' 93.07(19) . . ?
C2 Co3 B8' 97.2(2) . . ?
C2 Co3 B4 82.4(2) . . ?
C2 Co3 B7' 127.35(19) . . ?
C2 Co3 B7 49.48(18) . . ?
C2 Co3 B8 82.9(2) . . ?
C1 Co3 B4' 125.59(18) . . ?
C1 Co3 B8' 94.11(18) . . ?
C1 Co3 B4 47.80(18) . . ?
C1 Co3 B7' 173.79(19) . . ?
C1 Co3 B7 83.79(18) . . ?
C1 Co3 B8 82.32(18) . . ?
C1' Co3 C1 101.67(17) . . ?
C1' Co3 B4' 82.79(19) . . ?
C1' Co3 B8' 47.4(2) . . ?
C1' Co3 B4 96.89(19) . . ?
C1' Co3 B7' 82.96(18) . . ?
C1' Co3 B7 174.52(18) . . ?
C1' Co3 B8 129.8(2) . . ?
C2' Co3 C1 137.12(17) . . ?
C2' Co3 C1' 46.19(16) . . ?
C2' Co3 B4' 83.6(2) . . ?
C2' Co3 B8' 81.94(19) . . ?
C2' Co3 B4 101.08(19) . . ?
C2' Co3 B7' 49.05(18) . . ?
C2' Co3 B7 128.96(18) . . ?
C2' Co3 B8 98.2(2) . . ?
B4' Co3 B8 135.04(18) . . ?
B8' Co3 B4' 49.97(18) . . ?
B8' Co3 B4 125.45(18) . . ?
B8' Co3 B8 174.98(19) . . ?
B4 Co3 B4' 173.24(18) . . ?
B4 Co3 B8 49.55(18) . . ?
B7' Co3 B4' 50.43(19) . . ?
B7' Co3 B8' 85.97(19) . . ?
B7' Co3 B4 136.30(19) . . ?
B7' Co3 B7 91.6(2) . . ?
B7' Co3 B8 97.96(19) . . ?
B7 Co3 B4' 94.4(2) . . ?
B7 Co3 B8' 133.2(2) . . ?
B7 Co3 B4 86.5(2) . . ?
B7 Co3 B8 50.1(2) . . ?
Co3 C2 H2 106.5 . . ?
C1 C2 Co3 67.6(2) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 B7 112.0(3) . . ?
C1 C2 B11 111.7(4) . . ?
C1 C2 B6 62.2(3) . . ?
B7 C2 Co3 66.9(2) . . ?
B7 C2 H2 118.9 . . ?
B11 C2 Co3 124.9(3) . . ?
B11 C2 H2 116.9 . . ?
B11 C2 B7 63.2(3) . . ?
B11 C2 B6 62.2(3) . . ?
B6 C2 Co3 126.0(3) . . ?
B6 C2 H2 115.2 . . ?
B6 C2 B7 115.2(4) . . ?
Co3 C1 H1 106.9 . . ?
C2 C1 Co3 65.9(2) . . ?
C2 C1 H1 121.8 . . ?
C2 C1 B4 111.6(3) . . ?
C2 C1 B6 61.9(3) . . ?
C2 C1 B5 111.1(3) . . ?
B4 C1 Co3 68.1(2) . . ?
B4 C1 H1 118.2 . . ?
B4 C1 B6 114.6(4) . . ?
B6 C1 Co3 124.1(3) . . ?
B6 C1 H1 116.3 . . ?
B5 C1 Co3 125.7(3) . . ?
B5 C1 H1 116.6 . . ?
B5 C1 B4 63.6(3) . . ?
B5 C1 B6 61.6(3) . . ?
Co3 C1' H1' 106.5 . . ?
C2' C1' Co3 66.4(2) . . ?
C2' C1' H1' 121.4 . . ?
C2' C1' B8' 112.1(3) . . ?
C2' C1' B12' 111.6(4) . . ?
C2' C1' B11' 62.4(3) . . ?
B8' C1' Co3 68.0(2) . . ?
B8' C1' H1' 118.1 . . ?
B8' C1' B12' 63.5(3) . . ?
B8' C1' B11' 115.5(4) . . ?
B12' C1' Co3 125.8(3) . . ?
B12' C1' H1' 116.5 . . ?
B12' C1' B11' 62.1(3) . . ?
B11' C1' Co3 125.3(3) . . ?
B11' C1' H1' 115.4 . . ?
Co3 C2' H2' 106.6 . . ?
C1' C2' Co3 67.4(2) . . ?
C1' C2' H2' 121.1 . . ?
C1' C2' B7' 111.3(3) . . ?
C1' C2' B6' 111.7(4) . . ?
C1' C2' B11' 62.4(3) . . ?
B7' C2' Co3 66.8(2) . . ?
B7' C2' H2' 119.2 . . ?
B7' C2' B11' 115.4(4) . . ?
B6' C2' Co3 124.9(3) . . ?
B6' C2' H2' 116.7 . . ?
B6' C2' B7' 63.1(3) . . ?
B6' C2' B11' 62.6(3) . . ?
B11' C2' Co3 126.2(3) . . ?
B11' C2' H2' 114.7 . . ?
Co3 B4' H4' 113.3 . . ?
B8' B4' Co3 64.4(2) . . ?
B8' B4' H4' 123.6 . . ?
B8' B4' B7' 105.7(4) . . ?
B8' B4' B9' 59.0(3) . . ?
B7' B4' Co3 63.4(2) . . ?
B7' B4' H4' 123.7 . . ?
B7' B4' B9' 106.6(4) . . ?
B9' B4' Co3 116.4(3) . . ?
B9' B4' H4' 120.6 . . ?
B5' B4' Co3 115.8(3) . . ?
B5' B4' H4' 120.9 . . ?
B5' B4' B8' 106.2(4) . . ?
B5' B4' B7' 59.3(3) . . ?
B5' B4' B9' 59.9(3) . . ?
Co3 B8' H8' 110.9 . . ?
C1' B8' Co3 64.6(2) . . ?
C1' B8' B4' 106.0(3) . . ?
C1' B8' H8' 125.1 . . ?
C1' B8' B9' 104.6(4) . . ?
C1' B8' B12' 58.8(3) . . ?
B4' B8' Co3 65.6(2) . . ?
B4' B8' H8' 121.9 . . ?
B9' B8' Co3 119.0(3) . . ?
B9' B8' B4' 60.7(3) . . ?
B9' B8' H8' 120.8 . . ?
B9' B8' B12' 59.4(3) . . ?
B12' B8' Co3 118.6(3) . . ?
B12' B8' B4' 108.8(4) . . ?
B12' B8' H8' 119.8 . . ?
Co3 B4 H4 111.6 . . ?
C1 B4 Co3 64.1(2) . . ?
C1 B4 H4 125.6 . . ?
C1 B4 B8 105.0(3) . . ?
C1 B4 B9 104.2(4) . . ?
C1 B4 B5 58.1(3) . . ?
B8 B4 Co3 65.5(2) . . ?
B8 B4 H4 122.7 . . ?
B8 B4 B9 59.6(3) . . ?
B8 B4 B5 107.7(4) . . ?
B9 B4 Co3 117.9(3) . . ?
B9 B4 H4 121.0 . . ?
B9 B4 B5 59.9(3) . . ?
B5 B4 Co3 117.3(3) . . ?
B5 B4 H4 120.3 . . ?
Co3 B7' H7' 110.9 . . ?
C2' B7' Co3 64.2(2) . . ?
C2' B7' B4' 104.9(3) . . ?
C2' B7' H7' 126.2 . . ?
C2' B7' B5' 103.6(3) . . ?
C2' B7' B6' 57.9(3) . . ?
B4' B7' Co3 66.1(2) . . ?
B4' B7' H7' 122.2 . . ?
B5' B7' Co3 119.0(3) . . ?
B5' B7' B4' 60.2(3) . . ?
B5' B7' H7' 120.8 . . ?
B5' B7' B6' 59.8(3) . . ?
B6' B7' Co3 117.8(3) . . ?
B6' B7' B4' 108.4(4) . . ?
B6' B7' H7' 120.1 . . ?
Co3 B7 H7 111.0 . . ?
C2 B7 Co3 63.6(2) . . ?
C2 B7 H7 126.8 . . ?
C2 B7 B8 103.6(3) . . ?
C2 B7 B12 102.9(3) . . ?
C2 B7 B11 57.8(3) . . ?
B8 B7 Co3 66.3(2) . . ?
B8 B7 H7 123.1 . . ?
B8 B7 B11 106.7(4) . . ?
B12 B7 Co3 118.8(3) . . ?
B12 B7 H7 121.2 . . ?
B12 B7 B8 59.7(3) . . ?
B12 B7 B11 59.1(3) . . ?
B11 B7 Co3 117.0(3) . . ?
B11 B7 H7 121.0 . . ?
Co3 B8 I8 120.1(2) . . ?
B4 B8 I8 122.9(3) . . ?
B4 B8 Co3 64.9(2) . . ?
B4 B8 B7 107.8(3) . . ?
B7 B8 I8 125.6(3) . . ?
B7 B8 Co3 63.6(2) . . ?
B9 B8 I8 112.9(3) . . ?
B9 B8 Co3 117.9(3) . . ?
B9 B8 B4 60.2(3) . . ?
B9 B8 B7 108.3(4) . . ?
B9 B8 B12 60.1(3) . . ?
B12 B8 I8 114.7(3) . . ?
B12 B8 Co3 116.8(3) . . ?
B12 B8 B4 108.0(4) . . ?
B12 B8 B7 60.1(3) . . ?
B4' B9' H9' 120.8 . . ?
B8' B9' B4' 60.3(3) . . ?
B8' B9' H9' 121.9 . . ?
B8' B9' B5' 107.2(4) . . ?
B8' B9' B10' 108.1(4) . . ?
B5' B9' B4' 59.8(3) . . ?
B5' B9' H9' 122.4 . . ?
B12' B9' B4' 109.4(4) . . ?
B12' B9' B8' 60.5(3) . . ?
B12' B9' H9' 121.2 . . ?
B12' B9' B5' 107.7(4) . . ?
B12' B9' B10' 59.9(3) . . ?
B10' B9' B4' 109.0(4) . . ?
B10' B9' H9' 121.4 . . ?
B10' B9' B5' 60.1(3) . . ?
B4 B9 H9 121.6 . . ?
B4 B9 B10 108.4(4) . . ?
B8 B9 B4 60.2(3) . . ?
B8 B9 H9 121.2 . . ?
B8 B9 B10 109.0(4) . . ?
B8 B9 B12 60.1(3) . . ?
B8 B9 B5 108.2(4) . . ?
B10 B9 H9 121.2 . . ?
B12 B9 B4 107.9(4) . . ?
B12 B9 H9 121.9 . . ?
B12 B9 B10 60.5(3) . . ?
B12 B9 B5 107.6(4) . . ?
B5 B9 B4 60.1(3) . . ?
B5 B9 H9 122.0 . . ?
B5 B9 B10 59.7(3) . . ?
B4' B5' B9' 60.3(3) . . ?
B4' B5' H5' 120.8 . . ?
B7' B5' B4' 60.5(3) . . ?
B7' B5' B9' 107.9(3) . . ?
B7' B5' H5' 121.4 . . ?
B7' B5' B10' 108.6(4) . . ?
B9' B5' H5' 122.3 . . ?
B6' B5' B4' 109.0(4) . . ?
B6' B5' B7' 60.4(3) . . ?
B6' B5' B9' 107.4(4) . . ?
B6' B5' H5' 121.5 . . ?
B6' B5' B10' 60.2(3) . . ?
B10' B5' B4' 108.9(3) . . ?
B10' B5' B9' 59.5(3) . . ?
B10' B5' H5' 121.4 . . ?
C2' B6' B7' 59.0(3) . . ?
C2' B6' B5' 104.5(4) . . ?
C2' B6' H6' 124.7 . . ?
C2' B6' B10' 104.4(3) . . ?
C2' B6' B11' 59.8(3) . . ?
B7' B6' H6' 120.8 . . ?
B7' B6' B10' 108.3(4) . . ?
B5' B6' B7' 59.8(3) . . ?
B5' B6' H6' 122.5 . . ?
B5' B6' B10' 60.2(3) . . ?
B5' B6' B11' 108.4(4) . . ?
B10' B6' H6' 122.7 . . ?
B11' B6' B7' 109.7(4) . . ?
B11' B6' H6' 120.7 . . ?
B11' B6' B10' 59.4(3) . . ?
C1' B12' B8' 57.6(3) . . ?
C1' B12' B9' 104.2(4) . . ?
C1' B12' H12' 125.1 . . ?
C1' B12' B10' 104.9(4) . . ?
C1' B12' B11' 60.0(3) . . ?
B8' B12' H12' 121.5 . . ?
B9' B12' B8' 60.1(3) . . ?
B9' B12' H12' 122.0 . . ?
B9' B12' B10' 60.6(3) . . ?
B9' B12' B11' 109.2(4) . . ?
B10' B12' B8' 108.4(4) . . ?
B10' B12' H12' 122.1 . . ?
B10' B12' B11' 60.0(3) . . ?
B11' B12' B8' 108.9(4) . . ?
B11' B12' H12' 120.4 . . ?
B9 B10 H10 122.1 . . ?
B9 B10 B12 59.5(3) . . ?
B12 B10 H10 122.3 . . ?
B11 B10 B9 106.6(4) . . ?
B11 B10 H10 122.7 . . ?
B11 B10 B12 59.2(3) . . ?
B6 B10 B9 107.6(4) . . ?
B6 B10 H10 121.8 . . ?
B6 B10 B12 107.5(4) . . ?
B6 B10 B11 60.0(3) . . ?
B6 B10 B5 59.3(3) . . ?
B5 B10 B9 60.0(3) . . ?
B5 B10 H10 122.4 . . ?
B5 B10 B12 107.1(4) . . ?
B5 B10 B11 106.6(4) . . ?
B9' B10' B5' 60.4(3) . . ?
B9' B10' B6' 107.7(4) . . ?
B9' B10' H10' 121.7 . . ?
B5' B10' H10' 121.6 . . ?
B6' B10' B5' 59.6(3) . . ?
B6' B10' H10' 122.1 . . ?
B12' B10' B9' 59.5(3) . . ?
B12' B10' B5' 107.7(4) . . ?
B12' B10' B6' 107.4(4) . . ?
B12' B10' H10' 122.2 . . ?
B12' B10' B11' 60.2(3) . . ?
B11' B10' B9' 108.4(4) . . ?
B11' B10' B5' 108.6(4) . . ?
B11' B10' B6' 60.3(3) . . ?
B11' B10' H10' 121.1 . . ?
B7 B12 B10 109.2(4) . . ?
B7 B12 H12 121.0 . . ?
B8 B12 B7 60.2(3) . . ?
B8 B12 B9 59.8(3) . . ?
B8 B12 B10 108.5(4) . . ?
B8 B12 H12 121.5 . . ?
B9 B12 B7 108.2(4) . . ?
B9 B12 B10 60.0(3) . . ?
B9 B12 H12 122.1 . . ?
B10 B12 H12 121.2 . . ?
B11 B12 B7 60.8(3) . . ?
B11 B12 B8 108.4(4) . . ?
B11 B12 B9 107.6(4) . . ?
B11 B12 B10 60.0(3) . . ?
B11 B12 H12 121.6 . . ?
C2 B11 B7 59.0(3) . . ?
C2 B11 B10 104.9(4) . . ?
C2 B11 B12 104.6(4) . . ?
C2 B11 H11 124.7 . . ?
C2 B11 B6 59.5(3) . . ?
B7 B11 H11 120.5 . . ?
B10 B11 B7 109.3(4) . . ?
B10 B11 H11 122.0 . . ?
B12 B11 B7 60.1(3) . . ?
B12 B11 B10 60.8(3) . . ?
B12 B11 H11 122.3 . . ?
B12 B11 B6 108.3(4) . . ?
B6 B11 B7 109.4(4) . . ?
B6 B11 B10 59.4(3) . . ?
B6 B11 H11 121.1 . . ?
C2 B6 C1 55.8(3) . . ?
C2 B6 B10 105.1(4) . . ?
C2 B6 B11 58.4(3) . . ?
C2 B6 H6 125.4 . . ?
C2 B6 B5 103.5(4) . . ?
C1 B6 B10 105.0(4) . . ?
C1 B6 B11 103.5(4) . . ?
C1 B6 H6 125.4 . . ?
C1 B6 B5 58.2(3) . . ?
B10 B6 B11 60.7(3) . . ?
B10 B6 H6 122.0 . . ?
B11 B6 H6 122.2 . . ?
B5 B6 B10 60.9(3) . . ?
B5 B6 B11 108.4(4) . . ?
B5 B6 H6 122.2 . . ?
C1 B5 B4 58.3(3) . . ?
C1 B5 B9 104.4(3) . . ?
C1 B5 B10 105.7(4) . . ?
C1 B5 B6 60.2(3) . . ?
C1 B5 H5 124.4 . . ?
B4 B5 H5 121.1 . . ?
B9 B5 B4 60.0(3) . . ?
B9 B5 H5 122.7 . . ?
B10 B5 B4 108.8(3) . . ?
B10 B5 B9 60.2(3) . . ?
B10 B5 H5 121.9 . . ?
B6 B5 B4 109.2(4) . . ?
B6 B5 B9 108.1(4) . . ?
B6 B5 B10 59.8(3) . . ?
B6 B5 H5 120.8 . . ?
C1' B11' B6' 102.0(4) . . ?
C1' B11' B12' 58.0(3) . . ?
C1' B11' B10' 103.2(4) . . ?
C1' B11' H11' 126.3 . . ?
C2' B11' C1' 55.3(3) . . ?
C2' B11' B6' 57.6(3) . . ?
C2' B11' B12' 102.6(4) . . ?
C2' B11' B10' 103.5(4) . . ?
C2' B11' H11' 126.0 . . ?
B6' B11' H11' 122.9 . . ?
B12' B11' B6' 107.2(4) . . ?
B12' B11' H11' 122.7 . . ?
B10' B11' B6' 60.4(3) . . ?
B10' B11' B12' 59.8(3) . . ?
B10' B11' H11' 123.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I8 B8 B9 B4 -116.0(4) . . . . ?
I8 B8 B9 B10 143.2(3) . . . . ?
I8 B8 B9 B12 106.3(3) . . . . ?
I8 B8 B9 B5 -153.4(3) . . . . ?
I8 B8 B12 B7 118.3(3) . . . . ?
I8 B8 B12 B9 -103.2(4) . . . . ?
I8 B8 B12 B10 -139.7(3) . . . . ?
I8 B8 B12 B11 156.7(3) . . . . ?
Co3 C2 C1 B4 51.9(3) . . . . ?
Co3 C2 C1 B6 159.2(3) . . . . ?
Co3 C2 C1 B5 120.9(3) . . . . ?
Co3 C2 B7 B8 -54.5(3) . . . . ?
Co3 C2 B7 B12 -115.9(3) . . . . ?
Co3 C2 B7 B11 -155.8(3) . . . . ?
Co3 C2 B11 B7 27.4(4) . . . . ?
Co3 C2 B11 B10 -76.5(4) . . . . ?
Co3 C2 B11 B12 -13.4(5) . . . . ?
Co3 C2 B11 B6 -116.2(4) . . . . ?
Co3 C2 B6 C1 -23.9(3) . . . . ?
Co3 C2 B6 B10 74.2(4) . . . . ?
Co3 C2 B6 B11 114.6(4) . . . . ?
Co3 C2 B6 B5 11.2(5) . . . . ?
Co3 C1 B4 B8 52.7(3) . . . . ?
Co3 C1 B4 B9 114.5(3) . . . . ?
Co3 C1 B4 B5 154.4(3) . . . . ?
Co3 C1 B6 C2 23.1(3) . . . . ?
Co3 C1 B6 B10 -75.2(4) . . . . ?
Co3 C1 B6 B11 -12.4(5) . . . . ?
Co3 C1 B6 B5 -115.8(4) . . . . ?
Co3 C1 B5 B4 -29.5(3) . . . . ?
Co3 C1 B5 B9 10.5(5) . . . . ?
Co3 C1 B5 B10 73.1(5) . . . . ?
Co3 C1 B5 B6 113.4(4) . . . . ?
Co3 C1' C2' B7' -51.6(3) . . . . ?
Co3 C1' C2' B6' -120.0(4) . . . . ?
Co3 C1' C2' B11' -160.0(3) . . . . ?
Co3 C1' B8' B4' 52.3(3) . . . . ?
Co3 C1' B8' B9' 115.5(3) . . . . ?
Co3 C1' B8' B12' 155.0(3) . . . . ?
Co3 C1' B12' B8' -28.9(3) . . . . ?
Co3 C1' B12' B9' 10.8(5) . . . . ?
Co3 C1' B12' B10' 73.7(5) . . . . ?
Co3 C1' B12' B11' 115.0(4) . . . . ?
Co3 C1' B11' C2' 22.6(4) . . . . ?
Co3 C1' B11' B6' -12.9(6) . . . . ?
Co3 C1' B11' B12' -115.8(4) . . . . ?
Co3 C1' B11' B10' -74.9(4) . . . . ?
Co3 C2' B7' B4' -53.6(3) . . . . ?
Co3 C2' B7' B5' -115.9(3) . . . . ?
Co3 C2' B7' B6' -156.2(3) . . . . ?
Co3 C2' B6' B7' 26.8(3) . . . . ?
Co3 C2' B6' B5' -13.6(4) . . . . ?
Co3 C2' B6' B10' -76.1(4) . . . . ?
Co3 C2' B6' B11' -116.7(4) . . . . ?
Co3 C2' B11' C1' -23.0(4) . . . . ?
Co3 C2' B11' B6' 114.7(4) . . . . ?
Co3 C2' B11' B12' 12.2(5) . . . . ?
Co3 C2' B11' B10' 73.8(4) . . . . ?
Co3 B4' B8' C1' -51.7(3) . . . . ?
Co3 B4' B8' B9' -149.7(3) . . . . ?
Co3 B4' B8' B12' -113.6(4) . . . . ?
Co3 B4' B7' C2' 52.4(3) . . . . ?
Co3 B4' B7' B5' 149.8(3) . . . . ?
Co3 B4' B7' B6' 113.0(3) . . . . ?
Co3 B4' B9' B8' 30.5(3) . . . . ?
Co3 B4' B9' B5' -105.9(4) . . . . ?
Co3 B4' B9' B12' -6.2(5) . . . . ?
Co3 B4' B9' B10' -70.0(4) . . . . ?
Co3 B4' B5' B7' -30.0(3) . . . . ?
Co3 B4' B5' B9' 106.9(4) . . . . ?
Co3 B4' B5' B6' 7.2(4) . . . . ?
Co3 B4' B5' B10' 71.2(4) . . . . ?
Co3 B8' B9' B4' -31.7(3) . . . . ?
Co3 B8' B9' B5' 6.9(5) . . . . ?
Co3 B8' B9' B12' 108.0(4) . . . . ?
Co3 B8' B9' B10' 70.3(4) . . . . ?
Co3 B8' B12' C1' 25.8(3) . . . . ?
Co3 B8' B12' B9' -108.5(4) . . . . ?
Co3 B8' B12' B10' -70.5(5) . . . . ?
Co3 B8' B12' B11' -6.8(5) . . . . ?
Co3 B4 B8 I8 -110.9(3) . . . . ?
Co3 B4 B8 B7 48.3(3) . . . . ?
Co3 B4 B8 B9 149.7(3) . . . . ?
Co3 B4 B8 B12 111.8(3) . . . . ?
Co3 B4 B9 B8 -31.3(3) . . . . ?
Co3 B4 B9 B10 70.6(4) . . . . ?
Co3 B4 B9 B12 6.5(5) . . . . ?
Co3 B4 B9 B5 107.0(4) . . . . ?
Co3 B4 B5 C1 25.9(3) . . . . ?
Co3 B4 B5 B9 -108.1(3) . . . . ?
Co3 B4 B5 B10 -71.3(4) . . . . ?
Co3 B4 B5 B6 -7.8(5) . . . . ?
Co3 B7' B5' B4' 31.7(3) . . . . ?
Co3 B7' B5' B9' -6.9(5) . . . . ?
Co3 B7' B5' B6' -107.1(4) . . . . ?
Co3 B7' B5' B10' -69.9(4) . . . . ?
Co3 B7' B6' C2' -24.2(3) . . . . ?
Co3 B7' B6' B5' 109.1(3) . . . . ?
Co3 B7' B6' B10' 71.9(4) . . . . ?
Co3 B7' B6' B11' 8.8(5) . . . . ?
Co3 B7 B8 I8 109.6(3) . . . . ?
Co3 B7 B8 B4 -49.0(3) . . . . ?
Co3 B7 B8 B9 -112.7(3) . . . . ?
Co3 B7 B8 B12 -150.0(3) . . . . ?
Co3 B7 B12 B8 31.5(3) . . . . ?
Co3 B7 B12 B9 -5.5(5) . . . . ?
Co3 B7 B12 B10 -69.2(5) . . . . ?
Co3 B7 B12 B11 -106.0(4) . . . . ?
Co3 B7 B11 C2 -24.3(3) . . . . ?
Co3 B7 B11 B10 71.8(4) . . . . ?
Co3 B7 B11 B12 108.9(4) . . . . ?
Co3 B7 B11 B6 8.5(5) . . . . ?
Co3 B8 B9 B4 31.1(3) . . . . ?
Co3 B8 B9 B10 -69.7(4) . . . . ?
Co3 B8 B9 B12 -106.5(4) . . . . ?
Co3 B8 B9 B5 -6.2(5) . . . . ?
Co3 B8 B12 B7 -30.2(3) . . . . ?
Co3 B8 B12 B9 108.3(3) . . . . ?
Co3 B8 B12 B10 71.9(4) . . . . ?
Co3 B8 B12 B11 8.3(5) . . . . ?
C2 C1 B4 Co3 -50.8(3) . . . . ?
C2 C1 B4 B8 1.9(5) . . . . ?
C2 C1 B4 B9 63.7(4) . . . . ?
C2 C1 B4 B5 103.7(4) . . . . ?
C2 C1 B6 B10 -98.2(4) . . . . ?
C2 C1 B6 B11 -35.4(3) . . . . ?
C2 C1 B6 B5 -138.9(4) . . . . ?
C2 C1 B5 B4 -104.4(4) . . . . ?
C2 C1 B5 B9 -64.3(4) . . . . ?
C2 C1 B5 B10 -1.8(5) . . . . ?
C2 C1 B5 B6 38.5(3) . . . . ?
C2 B7 B8 I8 162.3(3) . . . . ?
C2 B7 B8 Co3 52.8(2) . . . . ?
C2 B7 B8 B4 3.7(4) . . . . ?
C2 B7 B8 B9 -60.0(4) . . . . ?
C2 B7 B8 B12 -97.2(4) . . . . ?
C2 B7 B12 B8 98.3(4) . . . . ?
C2 B7 B12 B9 61.2(4) . . . . ?
C2 B7 B12 B10 -2.5(5) . . . . ?
C2 B7 B12 B11 -39.2(3) . . . . ?
C2 B7 B11 B10 96.1(4) . . . . ?
C2 B7 B11 B12 133.3(4) . . . . ?
C2 B7 B11 B6 32.8(4) . . . . ?
C2 B11 B6 C1 34.3(3) . . . . ?
C2 B11 B6 B10 134.1(4) . . . . ?
C2 B11 B6 B5 94.8(4) . . . . ?
C2 B6 B5 C1 -34.0(3) . . . . ?
C2 B6 B5 B4 -1.1(5) . . . . ?
C2 B6 B5 B9 62.6(4) . . . . ?
C2 B6 B5 B10 99.9(4) . . . . ?
C1 C2 B7 Co3 51.8(3) . . . . ?
C1 C2 B7 B8 -2.7(4) . . . . ?
C1 C2 B7 B12 -64.2(4) . . . . ?
C1 C2 B7 B11 -104.0(4) . . . . ?
C1 C2 B11 B7 104.5(4) . . . . ?
C1 C2 B11 B10 0.7(5) . . . . ?
C1 C2 B11 B12 63.8(4) . . . . ?
C1 C2 B11 B6 -39.1(4) . . . . ?
C1 C2 B6 B10 98.1(4) . . . . ?
C1 C2 B6 B11 138.5(4) . . . . ?
C1 C2 B6 B5 35.1(3) . . . . ?
C1 B4 B8 I8 -162.8(3) . . . . ?
C1 B4 B8 Co3 -51.8(3) . . . . ?
C1 B4 B8 B7 -3.5(5) . . . . ?
C1 B4 B8 B9 97.9(4) . . . . ?
C1 B4 B8 B12 60.0(4) . . . . ?
C1 B4 B9 B8 -99.2(4) . . . . ?
C1 B4 B9 B10 2.6(4) . . . . ?
C1 B4 B9 B12 -61.4(4) . . . . ?
C1 B4 B9 B5 39.1(3) . . . . ?
C1 B4 B5 B9 -134.0(4) . . . . ?
C1 B4 B5 B10 -97.2(4) . . . . ?
C1 B4 B5 B6 -33.7(3) . . . . ?
C1 B6 B5 B4 32.9(3) . . . . ?
C1 B6 B5 B9 96.6(4) . . . . ?
C1 B6 B5 B10 133.9(4) . . . . ?
C1' C2' B7' Co3 51.9(3) . . . . ?
C1' C2' B7' B4' -1.7(5) . . . . ?
C1' C2' B7' B5' -64.0(4) . . . . ?
C1' C2' B7' B6' -104.3(4) . . . . ?
C1' C2' B6' B7' 103.7(4) . . . . ?
C1' C2' B6' B5' 63.2(4) . . . . ?
C1' C2' B6' B10' 0.8(5) . . . . ?
C1' C2' B6' B11' -39.9(4) . . . . ?
C1' C2' B11' B6' 137.8(4) . . . . ?
C1' C2' B11' B12' 35.2(3) . . . . ?
C1' C2' B11' B10' 96.8(4) . . . . ?
C1' B8' B9' B4' -100.4(3) . . . . ?
C1' B8' B9' B5' -61.8(4) . . . . ?
C1' B8' B9' B12' 39.2(3) . . . . ?
C1' B8' B9' B10' 1.5(4) . . . . ?
C1' B8' B12' B9' -134.4(4) . . . . ?
C1' B8' B12' B10' -96.3(4) . . . . ?
C1' B8' B12' B11' -32.6(3) . . . . ?
C1' B12' B10' B9' -98.2(4) . . . . ?
C1' B12' B10' B5' -60.3(5) . . . . ?
C1' B12' B10' B6' 2.5(5) . . . . ?
C1' B12' B10' B11' 41.4(4) . . . . ?
C1' B12' B11' C2' -34.0(3) . . . . ?
C1' B12' B11' B6' -93.6(4) . . . . ?
C1' B12' B11' B10' -132.5(4) . . . . ?
C2' C1' B8' Co3 -51.0(3) . . . . ?
C2' C1' B8' B4' 1.3(4) . . . . ?
C2' C1' B8' B9' 64.5(4) . . . . ?
C2' C1' B8' B12' 104.0(4) . . . . ?
C2' C1' B12' B8' -104.7(4) . . . . ?
C2' C1' B12' B9' -65.0(5) . . . . ?
C2' C1' B12' B10' -2.1(5) . . . . ?
C2' C1' B12' B11' 39.2(4) . . . . ?
C2' C1' B11' B6' -35.5(3) . . . . ?
C2' C1' B11' B12' -138.4(4) . . . . ?
C2' C1' B11' B10' -97.5(4) . . . . ?
C2' B7' B5' B4' 99.5(3) . . . . ?
C2' B7' B5' B9' 60.9(4) . . . . ?
C2' B7' B5' B6' -39.3(3) . . . . ?
C2' B7' B5' B10' -2.1(4) . . . . ?
C2' B7' B6' B5' 133.4(3) . . . . ?
C2' B7' B6' B10' 96.2(4) . . . . ?
C2' B7' B6' B11' 33.0(4) . . . . ?
C2' B6' B10' B9' 60.6(4) . . . . ?
C2' B6' B10' B5' 98.6(4) . . . . ?
C2' B6' B10' B12' -2.0(5) . . . . ?
C2' B6' B10' B11' -40.9(4) . . . . ?
C2' B6' B11' C1' 34.4(3) . . . . ?
C2' B6' B11' B12' 94.2(4) . . . . ?
C2' B6' B11' B10' 132.8(4) . . . . ?
B4' B8' B9' B5' 38.6(4) . . . . ?
B4' B8' B9' B12' 139.6(4) . . . . ?
B4' B8' B9' B10' 101.9(4) . . . . ?
B4' B8' B12' C1' 97.7(4) . . . . ?
B4' B8' B12' B9' -36.7(4) . . . . ?
B4' B8' B12' B10' 1.4(5) . . . . ?
B4' B8' B12' B11' 65.1(5) . . . . ?
B4' B7' B5' B9' -38.6(3) . . . . ?
B4' B7' B5' B6' -138.9(3) . . . . ?
B4' B7' B5' B10' -101.6(4) . . . . ?
B4' B7' B6' C2' -96.4(3) . . . . ?
B4' B7' B6' B5' 37.0(3) . . . . ?
B4' B7' B6' B10' -0.2(5) . . . . ?
B4' B7' B6' B11' -63.3(5) . . . . ?
B4' B9' B5' B7' 38.7(3) . . . . ?
B4' B9' B5' B6' 102.4(4) . . . . ?
B4' B9' B5' B10' 140.2(4) . . . . ?
B4' B9' B12' C1' -1.9(5) . . . . ?
B4' B9' B12' B8' 36.6(3) . . . . ?
B4' B9' B12' B10' -101.2(4) . . . . ?
B4' B9' B12' B11' -64.6(5) . . . . ?
B4' B9' B10' B5' -35.8(3) . . . . ?
B4' B9' B10' B6' 1.8(5) . . . . ?
B4' B9' B10' B12' 101.9(4) . . . . ?
B4' B9' B10' B11' 65.5(4) . . . . ?
B4' B5' B6' C2' 2.8(4) . . . . ?
B4' B5' B6' B7' -37.3(3) . . . . ?
B4' B5' B6' B10' 101.3(4) . . . . ?
B4' B5' B6' B11' 65.3(4) . . . . ?
B4' B5' B10' B9' 36.0(3) . . . . ?
B4' B5' B10' B6' -101.6(4) . . . . ?
B4' B5' B10' B12' -1.4(5) . . . . ?
B4' B5' B10' B11' -65.1(5) . . . . ?
B8' C1' C2' Co3 51.8(3) . . . . ?
B8' C1' C2' B7' 0.2(5) . . . . ?
B8' C1' C2' B6' -68.2(5) . . . . ?
B8' C1' C2' B11' -108.2(4) . . . . ?
B8' C1' B12' B9' 39.7(3) . . . . ?
B8' C1' B12' B10' 102.6(4) . . . . ?
B8' C1' B12' B11' 144.0(4) . . . . ?
B8' C1' B11' C2' 102.7(4) . . . . ?
B8' C1' B11' B6' 67.2(4) . . . . ?
B8' C1' B11' B12' -35.7(3) . . . . ?
B8' C1' B11' B10' 5.2(4) . . . . ?
B8' B4' B7' Co3 -50.1(3) . . . . ?
B8' B4' B7' C2' 2.3(4) . . . . ?
B8' B4' B7' B5' 99.7(4) . . . . ?
B8' B4' B7' B6' 62.9(4) . . . . ?
B8' B4' B9' B5' -136.5(4) . . . . ?
B8' B4' B9' B12' -36.7(4) . . . . ?
B8' B4' B9' B10' -100.5(4) . . . . ?
B8' B4' B5' B7' -99.0(4) . . . . ?
B8' B4' B5' B9' 37.9(4) . . . . ?
B8' B4' B5' B6' -61.8(4) . . . . ?
B8' B4' B5' B10' 2.3(5) . . . . ?
B8' B9' B5' B4' -38.8(4) . . . . ?
B8' B9' B5' B7' -0.1(5) . . . . ?
B8' B9' B5' B6' 63.6(5) . . . . ?
B8' B9' B5' B10' 101.4(4) . . . . ?
B8' B9' B12' C1' -38.5(3) . . . . ?
B8' B9' B12' B10' -137.8(4) . . . . ?
B8' B9' B12' B11' -101.3(4) . . . . ?
B8' B9' B10' B5' -99.8(4) . . . . ?
B8' B9' B10' B6' -62.2(4) . . . . ?
B8' B9' B10' B12' 38.0(3) . . . . ?
B8' B9' B10' B11' 1.5(5) . . . . ?
B8' B12' B10' B9' -37.8(4) . . . . ?
B8' B12' B10' B5' 0.0(5) . . . . ?
B8' B12' B10' B6' 62.8(5) . . . . ?
B8' B12' B10' B11' 101.7(4) . . . . ?
B8' B12' B11' C1' 31.7(3) . . . . ?
B8' B12' B11' C2' -2.3(5) . . . . ?
B8' B12' B11' B6' -61.9(5) . . . . ?
B8' B12' B11' B10' -100.8(4) . . . . ?
B4 C1 B6 C2 102.4(4) . . . . ?
B4 C1 B6 B10 4.2(5) . . . . ?
B4 C1 B6 B11 67.0(5) . . . . ?
B4 C1 B6 B5 -36.5(3) . . . . ?
B4 C1 B5 B9 40.1(3) . . . . ?
B4 C1 B5 B10 102.7(4) . . . . ?
B4 C1 B5 B6 142.9(4) . . . . ?
B4 B8 B9 B10 -100.8(4) . . . . ?
B4 B8 B9 B12 -137.6(4) . . . . ?
B4 B8 B9 B5 -37.4(4) . . . . ?
B4 B8 B12 B7 -100.6(4) . . . . ?
B4 B8 B12 B9 37.9(3) . . . . ?
B4 B8 B12 B10 1.4(5) . . . . ?
B4 B8 B12 B11 -62.2(5) . . . . ?
B4 B9 B10 B12 -100.6(4) . . . . ?
B4 B9 B10 B11 -63.3(4) . . . . ?
B4 B9 B10 B6 -0.3(5) . . . . ?
B4 B9 B10 B5 36.6(3) . . . . ?
B4 B9 B12 B7 -0.7(5) . . . . ?
B4 B9 B12 B8 -37.9(3) . . . . ?
B4 B9 B12 B10 101.5(4) . . . . ?
B4 B9 B12 B11 63.6(5) . . . . ?
B4 B9 B5 C1 -39.2(3) . . . . ?
B4 B9 B5 B10 -139.3(4) . . . . ?
B4 B9 B5 B6 -102.1(4) . . . . ?
B7' C2' B6' B5' -40.5(3) . . . . ?
B7' C2' B6' B10' -102.9(4) . . . . ?
B7' C2' B6' B11' -143.6(4) . . . . ?
B7' C2' B11' C1' -101.9(4) . . . . ?
B7' C2' B11' B6' 35.9(4) . . . . ?
B7' C2' B11' B12' -66.6(4) . . . . ?
B7' C2' B11' B10' -5.1(5) . . . . ?
B7' B4' B8' Co3 49.5(3) . . . . ?
B7' B4' B8' C1' -2.2(4) . . . . ?
B7' B4' B8' B9' -100.2(4) . . . . ?
B7' B4' B8' B12' -64.1(4) . . . . ?
B7' B4' B9' B8' 98.6(4) . . . . ?
B7' B4' B9' B5' -37.8(3) . . . . ?
B7' B4' B9' B12' 61.9(4) . . . . ?
B7' B4' B9' B10' -1.9(5) . . . . ?
B7' B4' B5' B9' 136.9(4) . . . . ?
B7' B4' B5' B6' 37.2(3) . . . . ?
B7' B4' B5' B10' 101.2(4) . . . . ?
B7' B5' B6' C2' 40.1(3) . . . . ?
B7' B5' B6' B10' 138.6(4) . . . . ?
B7' B5' B6' B11' 102.5(4) . . . . ?
B7' B5' B10' B9' 100.3(4) . . . . ?
B7' B5' B10' B6' -37.3(3) . . . . ?
B7' B5' B10' B12' 62.9(5) . . . . ?
B7' B5' B10' B11' -0.8(5) . . . . ?
B7' B6' B10' B9' -1.0(5) . . . . ?
B7' B6' B10' B5' 37.0(3) . . . . ?
B7' B6' B10' B12' -63.7(5) . . . . ?
B7' B6' B10' B11' -102.5(4) . . . . ?
B7' B6' B11' C1' 1.7(5) . . . . ?
B7' B6' B11' C2' -32.7(4) . . . . ?
B7' B6' B11' B12' 61.5(5) . . . . ?
B7' B6' B11' B10' 100.1(4) . . . . ?
B7 C2 C1 Co3 -51.4(3) . . . . ?
B7 C2 C1 B4 0.5(5) . . . . ?
B7 C2 C1 B6 107.8(4) . . . . ?
B7 C2 C1 B5 69.5(4) . . . . ?
B7 C2 B11 B10 -103.9(4) . . . . ?
B7 C2 B11 B12 -40.7(3) . . . . ?
B7 C2 B11 B6 -143.6(4) . . . . ?
B7 C2 B6 C1 -102.7(4) . . . . ?
B7 C2 B6 B10 -4.6(5) . . . . ?
B7 C2 B6 B11 35.8(4) . . . . ?
B7 C2 B6 B5 -67.6(5) . . . . ?
B7 B8 B9 B4 100.4(4) . . . . ?
B7 B8 B9 B10 -0.4(4) . . . . ?
B7 B8 B9 B12 -37.2(3) . . . . ?
B7 B8 B9 B5 63.0(4) . . . . ?
B7 B8 B12 B9 138.5(4) . . . . ?
B7 B8 B12 B10 102.0(4) . . . . ?
B7 B8 B12 B11 38.4(3) . . . . ?
B7 B12 B11 C2 40.2(3) . . . . ?
B7 B12 B11 B10 139.3(4) . . . . ?
B7 B12 B11 B6 102.3(4) . . . . ?
B7 B11 B6 C2 -32.6(4) . . . . ?
B7 B11 B6 C1 1.6(5) . . . . ?
B7 B11 B6 B10 101.5(4) . . . . ?
B7 B11 B6 B5 62.2(5) . . . . ?
B8 B4 B9 B10 101.9(4) . . . . ?
B8 B4 B9 B12 37.8(3) . . . . ?
B8 B4 B9 B5 138.3(4) . . . . ?
B8 B4 B5 C1 96.9(4) . . . . ?
B8 B4 B5 B9 -37.0(3) . . . . ?
B8 B4 B5 B10 -0.3(5) . . . . ?
B8 B4 B5 B6 63.3(4) . . . . ?
B8 B7 B12 B9 -37.1(3) . . . . ?
B8 B7 B12 B10 -100.8(4) . . . . ?
B8 B7 B12 B11 -137.5(4) . . . . ?
B8 B7 B11 C2 -95.8(3) . . . . ?
B8 B7 B11 B10 0.4(5) . . . . ?
B8 B7 B11 B12 37.5(3) . . . . ?
B8 B7 B11 B6 -63.0(5) . . . . ?
B8 B9 B10 B12 -36.7(3) . . . . ?
B8 B9 B10 B11 0.6(5) . . . . ?
B8 B9 B10 B6 63.7(4) . . . . ?
B8 B9 B10 B5 100.5(4) . . . . ?
B8 B9 B12 B7 37.2(3) . . . . ?
B8 B9 B12 B10 139.4(4) . . . . ?
B8 B9 B12 B11 101.5(4) . . . . ?
B8 B9 B5 C1 -1.8(5) . . . . ?
B8 B9 B5 B4 37.4(4) . . . . ?
B8 B9 B5 B10 -101.9(4) . . . . ?
B8 B9 B5 B6 -64.7(5) . . . . ?
B8 B12 B11 C2 2.0(5) . . . . ?
B8 B12 B11 B7 -38.2(3) . . . . ?
B8 B12 B11 B10 101.1(4) . . . . ?
B8 B12 B11 B6 64.2(5) . . . . ?
B9' B4' B8' Co3 149.7(3) . . . . ?
B9' B4' B8' C1' 98.0(4) . . . . ?
B9' B4' B8' B12' 36.1(4) . . . . ?
B9' B4' B7' Co3 -111.7(3) . . . . ?
B9' B4' B7' C2' -59.3(4) . . . . ?
B9' B4' B7' B5' 38.1(3) . . . . ?
B9' B4' B7' B6' 1.3(4) . . . . ?
B9' B4' B5' B7' -136.9(4) . . . . ?
B9' B4' B5' B6' -99.7(4) . . . . ?
B9' B4' B5' B10' -35.7(4) . . . . ?
B9' B8' B12' C1' 134.4(4) . . . . ?
B9' B8' B12' B10' 38.1(4) . . . . ?
B9' B8' B12' B11' 101.8(4) . . . . ?
B9' B5' B6' C2' -61.0(4) . . . . ?
B9' B5' B6' B7' -101.1(4) . . . . ?
B9' B5' B6' B10' 37.5(3) . . . . ?
B9' B5' B6' B11' 1.4(5) . . . . ?
B9' B5' B10' B6' -137.6(4) . . . . ?
B9' B5' B10' B12' -37.4(4) . . . . ?
B9' B5' B10' B11' -101.1(4) . . . . ?
B9' B12' B10' B5' 37.8(4) . . . . ?
B9' B12' B10' B6' 100.7(4) . . . . ?
B9' B12' B10' B11' 139.5(4) . . . . ?
B9' B12' B11' C1' 95.7(4) . . . . ?
B9' B12' B11' C2' 61.7(4) . . . . ?
B9' B12' B11' B6' 2.0(5) . . . . ?
B9' B12' B11' B10' -36.8(4) . . . . ?
B9' B10' B11' C1' -3.8(4) . . . . ?
B9' B10' B11' C2' -60.8(4) . . . . ?
B9' B10' B11' B6' -100.3(4) . . . . ?
B9' B10' B11' B12' 36.1(3) . . . . ?
B9 B4 B8 I8 99.3(4) . . . . ?
B9 B4 B8 Co3 -149.7(3) . . . . ?
B9 B4 B8 B7 -101.4(4) . . . . ?
B9 B4 B8 B12 -37.9(4) . . . . ?
B9 B4 B5 C1 134.0(4) . . . . ?
B9 B4 B5 B10 36.7(4) . . . . ?
B9 B4 B5 B6 100.3(4) . . . . ?
B9 B8 B12 B7 -138.5(4) . . . . ?
B9 B8 B12 B10 -36.5(4) . . . . ?
B9 B8 B12 B11 -100.1(4) . . . . ?
B9 B10 B12 B7 100.4(4) . . . . ?
B9 B10 B12 B8 36.4(4) . . . . ?
B9 B10 B12 B11 137.5(4) . . . . ?
B9 B10 B11 C2 61.3(4) . . . . ?
B9 B10 B11 B7 -0.6(5) . . . . ?
B9 B10 B11 B12 -37.4(3) . . . . ?
B9 B10 B11 B6 101.0(4) . . . . ?
B9 B10 B6 C2 -60.1(5) . . . . ?
B9 B10 B6 C1 -2.2(5) . . . . ?
B9 B10 B6 B11 -99.4(4) . . . . ?
B9 B10 B6 B5 37.1(3) . . . . ?
B9 B10 B5 C1 -97.9(4) . . . . ?
B9 B10 B5 B4 -36.6(4) . . . . ?
B9 B10 B5 B6 -138.4(4) . . . . ?
B9 B12 B11 C2 -61.3(4) . . . . ?
B9 B12 B11 B7 -101.4(4) . . . . ?
B9 B12 B11 B10 37.9(3) . . . . ?
B9 B12 B11 B6 0.9(5) . . . . ?
B5' B4' B8' Co3 111.4(3) . . . . ?
B5' B4' B8' C1' 59.7(4) . . . . ?
B5' B4' B8' B9' -38.3(4) . . . . ?
B5' B4' B8' B12' -2.3(5) . . . . ?
B5' B4' B7' Co3 -149.8(3) . . . . ?
B5' B4' B7' C2' -97.4(4) . . . . ?
B5' B4' B7' B6' -36.8(3) . . . . ?
B5' B4' B9' B8' 136.5(4) . . . . ?
B5' B4' B9' B12' 99.7(4) . . . . ?
B5' B4' B9' B10' 35.9(3) . . . . ?
B5' B7' B6' C2' -133.4(3) . . . . ?
B5' B7' B6' B10' -37.2(3) . . . . ?
B5' B7' B6' B11' -100.3(4) . . . . ?
B5' B9' B12' C1' 61.6(4) . . . . ?
B5' B9' B12' B8' 100.1(4) . . . . ?
B5' B9' B12' B10' -37.7(4) . . . . ?
B5' B9' B12' B11' -1.2(5) . . . . ?
B5' B9' B10' B6' 37.6(3) . . . . ?
B5' B9' B10' B12' 137.8(4) . . . . ?
B5' B9' B10' B11' 101.3(4) . . . . ?
B5' B6' B10' B9' -38.0(3) . . . . ?
B5' B6' B10' B12' -100.7(4) . . . . ?
B5' B6' B10' B11' -139.5(4) . . . . ?
B5' B6' B11' C1' -62.0(5) . . . . ?
B5' B6' B11' C2' -96.4(4) . . . . ?
B5' B6' B11' B12' -2.1(5) . . . . ?
B5' B6' B11' B10' 36.5(4) . . . . ?
B5' B10' B11' C1' 60.3(4) . . . . ?
B5' B10' B11' C2' 3.3(5) . . . . ?
B5' B10' B11' B6' -36.2(3) . . . . ?
B5' B10' B11' B12' 100.2(4) . . . . ?
B6' C2' B7' Co3 156.2(3) . . . . ?
B6' C2' B7' B4' 102.6(4) . . . . ?
B6' C2' B7' B5' 40.3(3) . . . . ?
B6' C2' B11' C1' -137.8(4) . . . . ?
B6' C2' B11' B12' -102.5(4) . . . . ?
B6' C2' B11' B10' -41.0(4) . . . . ?
B6' B7' B5' B4' 138.9(3) . . . . ?
B6' B7' B5' B9' 100.3(4) . . . . ?
B6' B7' B5' B10' 37.3(3) . . . . ?
B6' B5' B10' B9' 137.6(4) . . . . ?
B6' B5' B10' B12' 100.2(4) . . . . ?
B6' B5' B10' B11' 36.5(4) . . . . ?
B6' B10' B11' C1' 96.5(4) . . . . ?
B6' B10' B11' C2' 39.6(3) . . . . ?
B6' B10' B11' B12' 136.4(4) . . . . ?
B12' C1' C2' Co3 120.9(4) . . . . ?
B12' C1' C2' B7' 69.3(5) . . . . ?
B12' C1' C2' B6' 0.9(5) . . . . ?
B12' C1' C2' B11' -39.1(4) . . . . ?
B12' C1' B8' Co3 -155.0(3) . . . . ?
B12' C1' B8' B4' -102.7(4) . . . . ?
B12' C1' B8' B9' -39.5(3) . . . . ?
B12' C1' B11' C2' 138.4(4) . . . . ?
B12' C1' B11' B6' 102.9(4) . . . . ?
B12' C1' B11' B10' 40.9(3) . . . . ?
B12' B8' B9' B4' -139.6(4) . . . . ?
B12' B8' B9' B5' -101.0(4) . . . . ?
B12' B8' B9' B10' -37.7(3) . . . . ?
B12' B9' B5' B4' -102.6(4) . . . . ?
B12' B9' B5' B7' -63.9(5) . . . . ?
B12' B9' B5' B6' -0.2(5) . . . . ?
B12' B9' B5' B10' 37.6(4) . . . . ?
B12' B9' B10' B5' -137.8(4) . . . . ?
B12' B9' B10' B6' -100.2(4) . . . . ?
B12' B9' B10' B11' -36.4(3) . . . . ?
B12' B10' B11' C1' -39.9(3) . . . . ?
B12' B10' B11' C2' -96.9(4) . . . . ?
B12' B10' B11' B6' -136.4(4) . . . . ?
B10 B9 B12 B7 -102.1(4) . . . . ?
B10 B9 B12 B8 -139.4(4) . . . . ?
B10 B9 B12 B11 -37.9(4) . . . . ?
B10 B9 B5 C1 100.1(4) . . . . ?
B10 B9 B5 B4 139.3(4) . . . . ?
B10 B9 B5 B6 37.2(4) . . . . ?
B10 B12 B11 C2 -99.1(4) . . . . ?
B10 B12 B11 B7 -139.3(4) . . . . ?
B10 B12 B11 B6 -36.9(4) . . . . ?
B10 B11 B6 C2 -134.1(4) . . . . ?
B10 B11 B6 C1 -99.8(4) . . . . ?
B10 B11 B6 B5 -39.3(4) . . . . ?
B10 B6 B5 C1 -133.9(4) . . . . ?
B10 B6 B5 B4 -101.0(4) . . . . ?
B10 B6 B5 B9 -37.4(4) . . . . ?
B10' B9' B5' B4' -140.2(4) . . . . ?
B10' B9' B5' B7' -101.5(4) . . . . ?
B10' B9' B5' B6' -37.8(3) . . . . ?
B10' B9' B12' C1' 99.3(4) . . . . ?
B10' B9' B12' B8' 137.8(4) . . . . ?
B10' B9' B12' B11' 36.5(4) . . . . ?
B10' B5' B6' C2' -98.6(4) . . . . ?
B10' B5' B6' B7' -138.6(4) . . . . ?
B10' B5' B6' B11' -36.1(3) . . . . ?
B10' B6' B11' C1' -98.5(4) . . . . ?
B10' B6' B11' C2' -132.8(4) . . . . ?
B10' B6' B11' B12' -38.6(4) . . . . ?
B10' B12' B11' C1' 132.5(4) . . . . ?
B10' B12' B11' C2' 98.5(4) . . . . ?
B10' B12' B11' B6' 38.9(4) . . . . ?
B12 B7 B8 I8 -100.5(4) . . . . ?
B12 B7 B8 Co3 150.0(3) . . . . ?
B12 B7 B8 B4 100.9(4) . . . . ?
B12 B7 B8 B9 37.2(3) . . . . ?
B12 B7 B11 C2 -133.3(4) . . . . ?
B12 B7 B11 B10 -37.1(3) . . . . ?
B12 B7 B11 B6 -100.4(4) . . . . ?
B12 B8 B9 B4 137.6(4) . . . . ?
B12 B8 B9 B10 36.8(3) . . . . ?
B12 B8 B9 B5 100.3(4) . . . . ?
B12 B9 B10 B11 37.3(3) . . . . ?
B12 B9 B10 B6 100.3(4) . . . . ?
B12 B9 B10 B5 137.2(4) . . . . ?
B12 B9 B5 C1 61.7(5) . . . . ?
B12 B9 B5 B4 100.9(4) . . . . ?
B12 B9 B5 B10 -38.4(3) . . . . ?
B12 B9 B5 B6 -1.2(5) . . . . ?
B12 B10 B11 C2 98.7(4) . . . . ?
B12 B10 B11 B7 36.8(3) . . . . ?
B12 B10 B11 B6 138.5(4) . . . . ?
B12 B10 B6 C2 2.6(5) . . . . ?
B12 B10 B6 C1 60.6(5) . . . . ?
B12 B10 B6 B11 -36.7(4) . . . . ?
B12 B10 B6 B5 99.9(4) . . . . ?
B12 B10 B5 C1 -60.1(5) . . . . ?
B12 B10 B5 B4 1.2(5) . . . . ?
B12 B10 B5 B9 37.8(4) . . . . ?
B12 B10 B5 B6 -100.5(4) . . . . ?
B12 B11 B6 C2 -96.5(4) . . . . ?
B12 B11 B6 C1 -62.3(5) . . . . ?
B12 B11 B6 B10 37.6(4) . . . . ?
B12 B11 B6 B5 -1.7(5) . . . . ?
B11 C2 C1 Co3 -120.2(3) . . . . ?
B11 C2 C1 B4 -68.3(5) . . . . ?
B11 C2 C1 B6 39.0(4) . . . . ?
B11 C2 C1 B5 0.7(5) . . . . ?
B11 C2 B7 Co3 155.8(3) . . . . ?
B11 C2 B7 B8 101.3(4) . . . . ?
B11 C2 B7 B12 39.9(3) . . . . ?
B11 C2 B6 C1 -138.5(4) . . . . ?
B11 C2 B6 B10 -40.4(4) . . . . ?
B11 C2 B6 B5 -103.4(4) . . . . ?
B11 B7 B8 I8 -137.7(3) . . . . ?
B11 B7 B8 Co3 112.7(3) . . . . ?
B11 B7 B8 B4 63.7(4) . . . . ?
B11 B7 B8 B9 0.0(4) . . . . ?
B11 B7 B8 B12 -37.2(3) . . . . ?
B11 B7 B12 B8 137.5(4) . . . . ?
B11 B7 B12 B9 100.4(4) . . . . ?
B11 B7 B12 B10 36.7(4) . . . . ?
B11 B10 B12 B7 -37.1(4) . . . . ?
B11 B10 B12 B8 -101.1(4) . . . . ?
B11 B10 B12 B9 -137.5(4) . . . . ?
B11 B10 B6 C2 39.3(3) . . . . ?
B11 B10 B6 C1 97.2(4) . . . . ?
B11 B10 B6 B5 136.6(4) . . . . ?
B11 B10 B5 C1 2.1(5) . . . . ?
B11 B10 B5 B4 63.3(5) . . . . ?
B11 B10 B5 B9 100.0(4) . . . . ?
B11 B10 B5 B6 -38.4(4) . . . . ?
B11 B6 B5 C1 -94.8(4) . . . . ?
B11 B6 B5 B4 -61.9(5) . . . . ?
B11 B6 B5 B9 1.8(5) . . . . ?
B11 B6 B5 B10 39.2(4) . . . . ?
B6 C2 C1 Co3 -159.2(3) . . . . ?
B6 C2 C1 B4 -107.3(4) . . . . ?
B6 C2 C1 B5 -38.3(3) . . . . ?
B6 C2 B7 Co3 120.4(4) . . . . ?
B6 C2 B7 B8 65.9(4) . . . . ?
B6 C2 B7 B12 4.4(5) . . . . ?
B6 C2 B7 B11 -35.4(4) . . . . ?
B6 C2 B11 B7 143.6(4) . . . . ?
B6 C2 B11 B10 39.7(4) . . . . ?
B6 C2 B11 B12 102.9(4) . . . . ?
B6 C1 B4 Co3 -118.8(3) . . . . ?
B6 C1 B4 B8 -66.1(4) . . . . ?
B6 C1 B4 B9 -4.3(4) . . . . ?
B6 C1 B4 B5 35.7(4) . . . . ?
B6 C1 B5 B4 -142.9(4) . . . . ?
B6 C1 B5 B9 -102.8(4) . . . . ?
B6 C1 B5 B10 -40.3(3) . . . . ?
B6 B10 B12 B7 -0.1(5) . . . . ?
B6 B10 B12 B8 -64.1(5) . . . . ?
B6 B10 B12 B9 -100.5(4) . . . . ?
B6 B10 B12 B11 37.0(4) . . . . ?
B6 B10 B11 C2 -39.8(3) . . . . ?
B6 B10 B11 B7 -101.6(4) . . . . ?
B6 B10 B11 B12 -138.5(4) . . . . ?
B6 B10 B5 C1 40.5(3) . . . . ?
B6 B10 B5 B4 101.7(4) . . . . ?
B6 B10 B5 B9 138.4(4) . . . . ?
B5 C1 B4 Co3 -154.4(3) . . . . ?
B5 C1 B4 B8 -101.8(4) . . . . ?
B5 C1 B4 B9 -40.0(3) . . . . ?
B5 C1 B6 C2 138.9(4) . . . . ?
B5 C1 B6 B10 40.6(3) . . . . ?
B5 C1 B6 B11 103.4(4) . . . . ?
B5 B4 B8 I8 136.5(3) . . . . ?
B5 B4 B8 Co3 -112.5(3) . . . . ?
B5 B4 B8 B7 -64.2(4) . . . . ?
B5 B4 B8 B9 37.2(4) . . . . ?
B5 B4 B8 B12 -0.7(5) . . . . ?
B5 B4 B9 B8 -138.3(4) . . . . ?
B5 B4 B9 B10 -36.4(4) . . . . ?
B5 B4 B9 B12 -100.4(4) . . . . ?
B5 B9 B10 B12 -137.2(4) . . . . ?
B5 B9 B10 B11 -99.9(4) . . . . ?
B5 B9 B10 B6 -36.8(3) . . . . ?
B5 B9 B12 B7 -64.1(5) . . . . ?
B5 B9 B12 B8 -101.3(4) . . . . ?
B5 B9 B12 B10 38.0(3) . . . . ?
B5 B9 B12 B11 0.2(5) . . . . ?
B5 B10 B12 B7 62.4(5) . . . . ?
B5 B10 B12 B8 -1.6(5) . . . . ?
B5 B10 B12 B9 -38.1(4) . . . . ?
B5 B10 B12 B11 99.5(4) . . . . ?
B5 B10 B11 C2 -1.7(5) . . . . ?
B5 B10 B11 B7 -63.5(5) . . . . ?
B5 B10 B11 B12 -100.4(4) . . . . ?
B5 B10 B11 B6 38.1(4) . . . . ?
B5 B10 B6 C2 -97.3(4) . . . . ?
B5 B10 B6 C1 -39.3(3) . . . . ?
B5 B10 B6 B11 -136.6(4) . . . . ?
B11' C1' C2' Co3 160.0(3) . . . . ?
B11' C1' C2' B7' 108.4(4) . . . . ?
B11' C1' C2' B6' 40.0(4) . . . . ?
B11' C1' B8' Co3 -119.8(3) . . . . ?
B11' C1' B8' B4' -67.5(4) . . . . ?
B11' C1' B8' B9' -4.3(4) . . . . ?
B11' C1' B8' B12' 35.2(3) . . . . ?
B11' C1' B12' B8' -144.0(4) . . . . ?
B11' C1' B12' B9' -104.2(4) . . . . ?
B11' C1' B12' B10' -41.4(4) . . . . ?
B11' C2' B7' Co3 120.5(4) . . . . ?
B11' C2' B7' B4' 66.9(4) . . . . ?
B11' C2' B7' B5' 4.6(5) . . . . ?
B11' C2' B7' B6' -35.7(4) . . . . ?
B11' C2' B6' B7' 143.6(4) . . . . ?
B11' C2' B6' B5' 103.1(4) . . . . ?
B11' C2' B6' B10' 40.6(4) . . . . ?
B11' B6' B10' B9' 101.5(4) . . . . ?
B11' B6' B10' B5' 139.5(4) . . . . ?
B11' B6' B10' B12' 38.8(4) . . . . ?
B11' B12' B10' B9' -139.5(4) . . . . ?
B11' B12' B10' B5' -101.7(4) . . . . ?
B11' B12' B10' B6' -38.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.131
_oxdiff_exptl_absorpt_empirical_full_min 0.924
####################################################################### 
# 
# 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_Cs(CoD-8-I-8-Br)_295K
_database_code_depnum_ccdc_archive 'CCDC 2298167'
loop_
_audit_author_name
_audit_author_address
'Dawid Drozdowski'
;Institute of Low Temperature and Structure Research Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs, C4 H20 B18 Br Co I'
_chemical_formula_sum            'C4 H20 B18 Br Co Cs I'
_chemical_formula_weight         661.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co1 B18 C4 Br Cl '
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.802(3)
_cell_length_b                   14.587(4)
_cell_length_c                   10.462(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.34(3)
_cell_angle_gamma                90
_cell_volume                     1021.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18303
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.1160
_cell_measurement_theta_min      3.3080
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.325
_exptl_absorpt_coefficient_mu    6.051
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40896
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.422
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  49.00   1.00   15.00    --   13.31 -77.00  60.00   88
  2  ω    -39.00  49.00   1.00   15.00    --   13.31 -77.00-180.00   88
  3  ω    -39.00  49.00   1.00   15.00    --   13.31 -77.00 -60.00   88
  4  ω    -18.00  93.00   1.00   15.00    --   13.31  37.00   0.00  111
  5  ω    -92.00  18.00   1.00   15.00    --  -14.40 -57.00  30.00  110
  6  ω    -39.00  22.00   1.00   15.00    --  -14.40 -77.00-180.00   61
  7  ω    -92.00  18.00   1.00   15.00    --  -14.40 -57.00 150.00  110
  8  ω    -91.00 -18.00   1.00   15.00    --  -14.40 152.00-118.21   73
  9  ω    -20.00  29.00   1.00   15.00    --  -14.40 -99.00 -90.00   49
 10  ω   -107.00 -39.00   1.00   15.00    --  -14.40-178.00 -30.00   68
 11  ω    -97.00 -23.00   1.00   15.00    --  -14.40 160.00 163.05   74
 12  ω    -50.00  39.00   1.00   15.00    --  -14.40  77.00 -30.00   89
 13  ω    -93.00 -20.00   1.00   15.00    --  -14.40 155.00  96.58   73
 14  ω    -79.00 105.00   1.00   15.00    --   13.31   0.00-180.00  184
 15  ω    -79.00 105.00   1.00   15.00    --   13.31   0.00-150.00  184
 16  ω    -79.00 105.00   1.00   15.00    --   13.31   0.00-120.00  184
 17  ω    -98.00 -25.00   1.00   15.00    --  -14.40 163.00  60.28   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0670971000
_diffrn_orient_matrix_UB_12      0.0291022000
_diffrn_orient_matrix_UB_13      0.0254528000
_diffrn_orient_matrix_UB_21      -0.0453704000
_diffrn_orient_matrix_UB_22      -0.0388463000
_diffrn_orient_matrix_UB_23      0.0233399000
_diffrn_orient_matrix_UB_31      0.0683994000
_diffrn_orient_matrix_UB_32      0.0027809000
_diffrn_orient_matrix_UB_33      0.0596438000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1896
_reflns_number_total             2096
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2096
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0127P)²+2.3004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0541
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Shared sites
{I8, Br8}
3. Uiso/Uaniso restraints and constraints
Uanis(I8) = Uanis(Br8)
4. Others
 Fixed Sof: I8(0.5) Br8(0.5)
5.a Boron cage BH refined with riding coordinates:
 C1(H1), C2(H2), B4(H4), B7(H7), B12(H12), B5(H5), B9(H9), B6(H6), B11(H11),
 B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1 Cs 0.000000 0.500000 0.000000 0.06198(14) Uani 1 2 d S . P . .
I8 I 0.57222(5) 0.42539(2) 0.17768(3) 0.04127(10) Uani 0.5 1 d . . P . .
Br8 Br 0.57222(5) 0.42539(2) 0.17768(3) 0.04127(10) Uani 0.5 1 d . . P . .
Co3 Co 0.500000 0.500000 0.500000 0.01918(13) Uani 1 2 d S . P . .
C1 C 0.5866(5) 0.6323(2) 0.5317(3) 0.0257(7) Uani 1 1 d . . . . .
H1 H 0.655383 0.637115 0.634973 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3453(5) 0.6201(2) 0.4842(3) 0.0265(7) Uani 1 1 d . . . . .
H2 H 0.241220 0.616031 0.553254 0.032 Uiso 1 1 calc R U . . .
B4 B 0.7173(5) 0.5787(3) 0.4288(4) 0.0251(7) Uani 1 1 d . . . . .
H4 H 0.866311 0.547404 0.454671 0.030 Uiso 1 1 calc R U . . .
B8 B 0.5300(6) 0.5337(3) 0.3038(4) 0.0258(8) Uani 1 1 d . . . . .
B7 B 0.2932(5) 0.5571(3) 0.3454(4) 0.0268(8) Uani 1 1 d . . . . .
H7 H 0.163913 0.511531 0.316508 0.032 Uiso 1 1 calc R U . . .
B12 B 0.3840(6) 0.6270(3) 0.2286(4) 0.0296(8) Uani 1 1 d . . . . .
H12 H 0.314634 0.625302 0.125260 0.036 Uiso 1 1 calc R U . . .
B5 B 0.6861(6) 0.7007(3) 0.4286(4) 0.0291(8) Uani 1 1 d . . . . .
H5 H 0.814614 0.746591 0.457825 0.035 Uiso 1 1 calc R U . . .
B9 B 0.6470(6) 0.6407(3) 0.2798(4) 0.0293(8) Uani 1 1 d . . . . .
H9 H 0.749627 0.647992 0.210303 0.035 Uiso 1 1 calc R U . . .
B6 B 0.4494(6) 0.7254(3) 0.4684(4) 0.0339(9) Uani 1 1 d . . . . .
H6 H 0.423223 0.786851 0.524029 0.041 Uiso 1 1 calc R U . . .
B11 B 0.2630(6) 0.6795(3) 0.3459(4) 0.0339(9) Uani 1 1 d . . . . .
H11 H 0.114608 0.711483 0.320903 0.041 Uiso 1 1 calc R U . . .
B10 B 0.4806(6) 0.7307(3) 0.3038(4) 0.0328(9) Uani 1 1 d . . . . .
H10 H 0.474757 0.795724 0.250042 0.039 Uiso 1 1 calc R 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
I8 B8 2.111(4) . ?
Co3 C1 2.027(3) . ?
Co3 C1 2.027(3) 3_666 ?
Co3 C2 2.035(3) . ?
Co3 C2 2.035(3) 3_666 ?
Co3 B4 2.110(3) . ?
Co3 B4 2.110(3) 3_666 ?
Co3 B8 2.156(4) 3_666 ?
Co3 B8 2.156(4) . ?
Co3 B7 2.115(4) . ?
Co3 B7 2.115(4) 3_666 ?
C1 H1 1.1000 . ?
C1 C2 1.637(4) . ?
C1 B4 1.704(5) . ?
C1 B5 1.696(5) . ?
C1 B6 1.713(5) . ?
C2 H2 1.1000 . ?
C2 B7 1.702(5) . ?
C2 B6 1.712(5) . ?
C2 B11 1.693(5) . ?
B4 H4 1.1000 . ?
B4 B8 1.779(5) . ?
B4 B5 1.792(5) . ?
B4 B9 1.791(5) . ?
B8 B7 1.775(5) . ?
B8 B12 1.782(5) . ?
B8 B9 1.789(5) . ?
B7 H7 1.1000 . ?
B7 B12 1.785(5) . ?
B7 B11 1.798(6) . ?
B12 H12 1.1000 . ?
B12 B9 1.784(5) . ?
B12 B11 1.769(6) . ?
B12 B10 1.775(6) . ?
B5 H5 1.1000 . ?
B5 B9 1.764(6) . ?
B5 B6 1.772(6) . ?
B5 B10 1.788(6) . ?
B9 H9 1.1000 . ?
B9 B10 1.781(6) . ?
B6 H6 1.1000 . ?
B6 B11 1.765(6) . ?
B6 B10 1.774(6) . ?
B11 H11 1.1000 . ?
B11 B10 1.783(6) . ?
B10 H10 1.1000 . ?

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
C1 Co3 C1 180.0 3_666 . ?
C1 Co3 C2 132.48(13) . 3_666 ?
C1 Co3 C2 47.52(13) . . ?
C1 Co3 C2 47.52(13) 3_666 3_666 ?
C1 Co3 C2 132.48(13) 3_666 . ?
C1 Co3 B4 48.60(14) . . ?
C1 Co3 B4 131.40(14) . 3_666 ?
C1 Co3 B4 48.60(14) 3_666 3_666 ?
C1 Co3 B4 131.40(14) 3_666 . ?
C1 Co3 B8 97.81(14) . 3_666 ?
C1 Co3 B8 82.19(14) . . ?
C1 Co3 B8 97.81(14) 3_666 . ?
C1 Co3 B8 82.19(14) 3_666 3_666 ?
C1 Co3 B7 96.64(14) 3_666 . ?
C1 Co3 B7 96.64(14) . 3_666 ?
C1 Co3 B7 83.36(14) . . ?
C1 Co3 B7 83.36(14) 3_666 3_666 ?
C2 Co3 C2 180.0 3_666 . ?
C2 Co3 B4 83.57(14) . . ?
C2 Co3 B4 96.43(14) . 3_666 ?
C2 Co3 B4 83.57(14) 3_666 3_666 ?
C2 Co3 B4 96.43(14) 3_666 . ?
C2 Co3 B8 82.08(14) 3_666 3_666 ?
C2 Co3 B8 82.09(14) . . ?
C2 Co3 B8 97.92(14) . 3_666 ?
C2 Co3 B8 97.92(14) 3_666 . ?
C2 Co3 B7 131.62(14) 3_666 . ?
C2 Co3 B7 48.38(14) . . ?
C2 Co3 B7 48.38(14) 3_666 3_666 ?
C2 Co3 B7 131.62(14) . 3_666 ?
B4 Co3 B4 180.00(12) . 3_666 ?
B4 Co3 B8 130.72(14) 3_666 . ?
B4 Co3 B8 49.28(14) . . ?
B4 Co3 B8 130.72(14) . 3_666 ?
B4 Co3 B8 49.28(14) 3_666 3_666 ?
B4 Co3 B7 94.13(14) 3_666 . ?
B4 Co3 B7 85.86(14) 3_666 3_666 ?
B4 Co3 B7 94.14(14) . 3_666 ?
B4 Co3 B7 85.86(14) . . ?
B8 Co3 B8 180.0 3_666 . ?
B7 Co3 B8 130.88(15) . 3_666 ?
B7 Co3 B8 49.12(15) . . ?
B7 Co3 B8 49.12(15) 3_666 3_666 ?
B7 Co3 B8 130.88(15) 3_666 . ?
B7 Co3 B7 180.0 . 3_666 ?
Co3 C1 H1 106.3 . . ?
C2 C1 Co3 66.47(15) . . ?
C2 C1 H1 122.1 . . ?
C2 C1 B4 111.5(2) . . ?
C2 C1 B5 111.3(2) . . ?
C2 C1 B6 61.4(2) . . ?
B4 C1 Co3 68.23(16) . . ?
B4 C1 H1 118.2 . . ?
B4 C1 B6 115.5(3) . . ?
B5 C1 Co3 126.4(2) . . ?
B5 C1 H1 116.0 . . ?
B5 C1 B4 63.6(2) . . ?
B5 C1 B6 62.6(2) . . ?
B6 C1 Co3 124.7(2) . . ?
B6 C1 H1 115.8 . . ?
Co3 C2 H2 106.6 . . ?
C1 C2 Co3 66.00(15) . . ?
C1 C2 H2 122.4 . . ?
C1 C2 B7 111.2(3) . . ?
C1 C2 B6 61.5(2) . . ?
C1 C2 B11 111.3(3) . . ?
B7 C2 Co3 68.26(17) . . ?
B7 C2 H2 118.1 . . ?
B7 C2 B6 115.4(3) . . ?
B6 C2 Co3 124.3(2) . . ?
B6 C2 H2 116.0 . . ?
B11 C2 Co3 126.6(2) . . ?
B11 C2 H2 115.8 . . ?
B11 C2 B7 63.9(2) . . ?
B11 C2 B6 62.4(2) . . ?
Co3 B4 H4 111.1 . . ?
C1 B4 Co3 63.17(15) . . ?
C1 B4 H4 126.6 . . ?
C1 B4 B8 104.3(2) . . ?
C1 B4 B5 58.0(2) . . ?
C1 B4 B9 103.3(3) . . ?
B8 B4 Co3 66.71(17) . . ?
B8 B4 H4 122.3 . . ?
B8 B4 B5 107.2(3) . . ?
B8 B4 B9 60.1(2) . . ?
B5 B4 Co3 116.7(2) . . ?
B5 B4 H4 121.0 . . ?
B9 B4 Co3 119.2(2) . . ?
B9 B4 H4 120.9 . . ?
B9 B4 B5 59.0(2) . . ?
I8 B8 Co3 118.10(17) . . ?
B4 B8 I8 125.1(2) . . ?
B4 B8 Co3 64.01(16) . . ?
B4 B8 B12 108.2(3) . . ?
B4 B8 B9 60.3(2) . . ?
B7 B8 I8 121.9(2) . . ?
B7 B8 Co3 64.22(16) . . ?
B7 B8 B4 108.1(3) . . ?
B7 B8 B12 60.2(2) . . ?
B7 B8 B9 108.2(3) . . ?
B12 B8 I8 115.1(2) . . ?
B12 B8 Co3 117.0(2) . . ?
B12 B8 B9 59.9(2) . . ?
B9 B8 I8 116.8(2) . . ?
B9 B8 Co3 116.9(2) . . ?
Co3 B7 H7 111.2 . . ?
C2 B7 Co3 63.36(16) . . ?
C2 B7 B8 104.7(2) . . ?
C2 B7 H7 126.5 . . ?
C2 B7 B12 103.3(3) . . ?
C2 B7 B11 57.8(2) . . ?
B8 B7 Co3 66.66(17) . . ?
B8 B7 H7 122.2 . . ?
B8 B7 B12 60.1(2) . . ?
B8 B7 B11 107.5(3) . . ?
B12 B7 Co3 118.9(2) . . ?
B12 B7 H7 121.0 . . ?
B12 B7 B11 59.2(2) . . ?
B11 B7 Co3 116.7(2) . . ?
B11 B7 H7 120.9 . . ?
B8 B12 B7 59.7(2) . . ?
B8 B12 H12 121.5 . . ?
B8 B12 B9 60.2(2) . . ?
B7 B12 H12 121.3 . . ?
B9 B12 B7 108.1(3) . . ?
B9 B12 H12 121.9 . . ?
B11 B12 B8 108.4(3) . . ?
B11 B12 B7 60.8(2) . . ?
B11 B12 H12 121.4 . . ?
B11 B12 B9 108.1(3) . . ?
B11 B12 B10 60.4(2) . . ?
B10 B12 B8 108.8(3) . . ?
B10 B12 B7 109.3(3) . . ?
B10 B12 H12 121.0 . . ?
B10 B12 B9 60.0(2) . . ?
C1 B5 B4 58.4(2) . . ?
C1 B5 H5 124.7 . . ?
C1 B5 B9 104.8(3) . . ?
C1 B5 B6 59.2(2) . . ?
C1 B5 B10 105.0(3) . . ?
B4 B5 H5 121.1 . . ?
B9 B5 B4 60.5(2) . . ?
B9 B5 H5 122.3 . . ?
B9 B5 B6 108.0(3) . . ?
B9 B5 B10 60.2(2) . . ?
B6 B5 B4 108.3(3) . . ?
B6 B5 H5 121.4 . . ?
B6 B5 B10 59.8(2) . . ?
B10 B5 B4 108.7(3) . . ?
B10 B5 H5 122.1 . . ?
B4 B9 H9 121.5 . . ?
B8 B9 B4 59.6(2) . . ?
B8 B9 H9 121.9 . . ?
B12 B9 B4 107.6(3) . . ?
B12 B9 B8 59.8(2) . . ?
B12 B9 H9 122.3 . . ?
B5 B9 B4 60.5(2) . . ?
B5 B9 B8 108.0(3) . . ?
B5 B9 B12 107.7(3) . . ?
B5 B9 H9 121.5 . . ?
B5 B9 B10 60.6(2) . . ?
B10 B9 B4 109.1(3) . . ?
B10 B9 B8 108.3(3) . . ?
B10 B9 B12 59.8(2) . . ?
B10 B9 H9 121.1 . . ?
C1 B6 B5 58.2(2) . . ?
C1 B6 H6 124.8 . . ?
C1 B6 B11 104.5(3) . . ?
C1 B6 B10 104.9(3) . . ?
C2 B6 C1 57.10(19) . . ?
C2 B6 B5 104.4(3) . . ?
C2 B6 H6 124.8 . . ?
C2 B6 B11 58.3(2) . . ?
C2 B6 B10 104.9(3) . . ?
B5 B6 H6 122.0 . . ?
B5 B6 B10 60.6(2) . . ?
B11 B6 B5 108.5(3) . . ?
B11 B6 H6 122.0 . . ?
B11 B6 B10 60.5(2) . . ?
B10 B6 H6 122.5 . . ?
C2 B11 B7 58.3(2) . . ?
C2 B11 B12 104.3(3) . . ?
C2 B11 B6 59.3(2) . . ?
C2 B11 H11 124.7 . . ?
C2 B11 B10 105.3(3) . . ?
B7 B11 H11 121.4 . . ?
B12 B11 B7 60.1(2) . . ?
B12 B11 H11 122.7 . . ?
B12 B11 B10 60.0(2) . . ?
B6 B11 B7 108.2(3) . . ?
B6 B11 B12 107.7(3) . . ?
B6 B11 H11 121.3 . . ?
B6 B11 B10 60.0(2) . . ?
B10 B11 B7 108.4(3) . . ?
B10 B11 H11 122.0 . . ?
B12 B10 B5 107.1(3) . . ?
B12 B10 B9 60.2(2) . . ?
B12 B10 B11 59.6(2) . . ?
B12 B10 H10 122.1 . . ?
B5 B10 H10 122.5 . . ?
B9 B10 B5 59.3(2) . . ?
B9 B10 B11 107.6(3) . . ?
B9 B10 H10 122.0 . . ?
B6 B10 B12 107.1(3) . . ?
B6 B10 B5 59.7(2) . . ?
B6 B10 B9 107.2(3) . . ?
B6 B10 B11 59.5(2) . . ?
B6 B10 H10 122.3 . . ?
B11 B10 B5 107.0(3) . . ?
B11 B10 H10 122.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I8 B8 B7 Co3 108.4(2) . . . . ?
I8 B8 B7 C2 160.2(2) . . . . ?
I8 B8 B7 B12 -102.7(3) . . . . ?
I8 B8 B7 B11 -139.4(3) . . . . ?
I8 B8 B12 B7 113.8(3) . . . . ?
I8 B8 B12 B9 -107.8(3) . . . . ?
I8 B8 B12 B11 151.5(2) . . . . ?
I8 B8 B12 B10 -144.4(2) . . . . ?
I8 B8 B9 B4 -117.0(3) . . . . ?
I8 B8 B9 B12 104.8(3) . . . . ?
I8 B8 B9 B5 -154.7(2) . . . . ?
I8 B8 B9 B10 141.2(2) . . . . ?
Co3 C1 C2 B7 -52.6(2) . . . . ?
Co3 C1 C2 B6 -160.8(2) . . . . ?
Co3 C1 C2 B11 -121.8(3) . . . . ?
Co3 C1 B4 B8 54.09(19) . . . . ?
Co3 C1 B4 B5 155.7(2) . . . . ?
Co3 C1 B4 B9 116.2(2) . . . . ?
Co3 C1 B5 B4 -28.4(3) . . . . ?
Co3 C1 B5 B9 12.1(4) . . . . ?
Co3 C1 B5 B6 114.5(3) . . . . ?
Co3 C1 B5 B10 74.6(3) . . . . ?
Co3 C1 B6 C2 21.5(3) . . . . ?
Co3 C1 B6 B5 -117.0(3) . . . . ?
Co3 C1 B6 B11 -14.0(4) . . . . ?
Co3 C1 B6 B10 -76.7(3) . . . . ?
Co3 C2 B7 B8 -53.86(19) . . . . ?
Co3 C2 B7 B12 -116.0(2) . . . . ?
Co3 C2 B7 B11 -155.5(2) . . . . ?
Co3 C2 B6 C1 -21.3(3) . . . . ?
Co3 C2 B6 B5 14.2(4) . . . . ?
Co3 C2 B6 B11 117.3(3) . . . . ?
Co3 C2 B6 B10 77.0(3) . . . . ?
Co3 C2 B11 B7 28.7(3) . . . . ?
Co3 C2 B11 B12 -11.5(4) . . . . ?
Co3 C2 B11 B6 -113.9(3) . . . . ?
Co3 C2 B11 B10 -73.8(3) . . . . ?
Co3 B4 B8 I8 -107.3(2) . . . . ?
Co3 B4 B8 B7 48.1(2) . . . . ?
Co3 B4 B8 B12 111.8(2) . . . . ?
Co3 B4 B8 B9 149.2(2) . . . . ?
Co3 B4 B5 C1 24.3(2) . . . . ?
Co3 B4 B5 B9 -109.5(3) . . . . ?
Co3 B4 B5 B6 -8.8(3) . . . . ?
Co3 B4 B5 B10 -72.2(3) . . . . ?
Co3 B4 B9 B8 -32.6(2) . . . . ?
Co3 B4 B9 B12 4.6(4) . . . . ?
Co3 B4 B9 B5 105.4(3) . . . . ?
Co3 B4 B9 B10 67.8(3) . . . . ?
Co3 B8 B7 C2 51.83(19) . . . . ?
Co3 B8 B7 B12 148.9(2) . . . . ?
Co3 B8 B7 B11 112.2(2) . . . . ?
Co3 B8 B12 B7 -31.4(2) . . . . ?
Co3 B8 B12 B9 107.0(3) . . . . ?
Co3 B8 B12 B11 6.3(3) . . . . ?
Co3 B8 B12 B10 70.4(3) . . . . ?
Co3 B8 B9 B4 31.1(2) . . . . ?
Co3 B8 B9 B12 -107.1(3) . . . . ?
Co3 B8 B9 B5 -6.6(3) . . . . ?
Co3 B8 B9 B10 -70.7(3) . . . . ?
Co3 B7 B12 B8 32.8(2) . . . . ?
Co3 B7 B12 B9 -4.5(4) . . . . ?
Co3 B7 B12 B11 -105.6(3) . . . . ?
Co3 B7 B12 B10 -68.3(3) . . . . ?
Co3 B7 B11 C2 -24.5(2) . . . . ?
Co3 B7 B11 B12 109.3(3) . . . . ?
Co3 B7 B11 B6 8.9(4) . . . . ?
Co3 B7 B11 B10 72.4(3) . . . . ?
C1 C2 B7 Co3 51.37(19) . . . . ?
C1 C2 B7 B8 -2.5(3) . . . . ?
C1 C2 B7 B12 -64.6(3) . . . . ?
C1 C2 B7 B11 -104.1(3) . . . . ?
C1 C2 B6 B5 35.6(2) . . . . ?
C1 C2 B6 B11 138.6(3) . . . . ?
C1 C2 B6 B10 98.4(3) . . . . ?
C1 C2 B11 B7 104.0(3) . . . . ?
C1 C2 B11 B12 63.8(3) . . . . ?
C1 C2 B11 B6 -38.6(3) . . . . ?
C1 C2 B11 B10 1.5(4) . . . . ?
C1 B4 B8 I8 -159.2(2) . . . . ?
C1 B4 B8 Co3 -51.89(18) . . . . ?
C1 B4 B8 B7 -3.8(3) . . . . ?
C1 B4 B8 B12 59.9(3) . . . . ?
C1 B4 B8 B9 97.3(3) . . . . ?
C1 B4 B5 B9 -133.8(3) . . . . ?
C1 B4 B5 B6 -33.1(2) . . . . ?
C1 B4 B5 B10 -96.5(3) . . . . ?
C1 B4 B9 B8 -99.1(3) . . . . ?
C1 B4 B9 B12 -61.9(3) . . . . ?
C1 B4 B9 B5 39.0(2) . . . . ?
C1 B4 B9 B10 1.4(3) . . . . ?
C1 B5 B9 B4 -39.5(2) . . . . ?
C1 B5 B9 B8 -2.2(3) . . . . ?
C1 B5 B9 B12 61.1(3) . . . . ?
C1 B5 B9 B10 99.1(3) . . . . ?
C1 B5 B6 C2 -35.1(2) . . . . ?
C1 B5 B6 B11 -95.9(3) . . . . ?
C1 B5 B6 B10 -134.2(3) . . . . ?
C1 B5 B10 B12 -60.6(3) . . . . ?
C1 B5 B10 B9 -98.6(3) . . . . ?
C1 B5 B10 B6 39.6(3) . . . . ?
C1 B5 B10 B11 2.1(4) . . . . ?
C1 B6 B11 C2 35.0(2) . . . . ?
C1 B6 B11 B7 2.0(4) . . . . ?
C1 B6 B11 B12 -61.5(3) . . . . ?
C1 B6 B11 B10 -99.2(3) . . . . ?
C1 B6 B10 B12 61.0(3) . . . . ?
C1 B6 B10 B5 -39.1(2) . . . . ?
C1 B6 B10 B9 -2.3(3) . . . . ?
C1 B6 B10 B11 98.4(3) . . . . ?
C2 C1 B4 Co3 -51.7(2) . . . . ?
C2 C1 B4 B8 2.4(3) . . . . ?
C2 C1 B4 B5 104.0(3) . . . . ?
C2 C1 B4 B9 64.5(3) . . . . ?
C2 C1 B5 B4 -104.2(3) . . . . ?
C2 C1 B5 B9 -63.7(3) . . . . ?
C2 C1 B5 B6 38.7(3) . . . . ?
C2 C1 B5 B10 -1.2(3) . . . . ?
C2 C1 B6 B5 -138.5(3) . . . . ?
C2 C1 B6 B11 -35.5(2) . . . . ?
C2 C1 B6 B10 -98.3(3) . . . . ?
C2 B7 B12 B8 99.5(3) . . . . ?
C2 B7 B12 B9 62.2(3) . . . . ?
C2 B7 B12 B11 -38.9(2) . . . . ?
C2 B7 B12 B10 -1.6(3) . . . . ?
C2 B7 B11 B12 133.8(3) . . . . ?
C2 B7 B11 B6 33.4(3) . . . . ?
C2 B7 B11 B10 96.9(3) . . . . ?
C2 B6 B11 B7 -33.0(3) . . . . ?
C2 B6 B11 B12 -96.5(3) . . . . ?
C2 B6 B11 B10 -134.1(3) . . . . ?
C2 B6 B10 B12 1.8(4) . . . . ?
C2 B6 B10 B5 -98.4(3) . . . . ?
C2 B6 B10 B9 -61.6(3) . . . . ?
C2 B6 B10 B11 39.1(2) . . . . ?
C2 B11 B10 B12 98.0(3) . . . . ?
C2 B11 B10 B5 -2.2(4) . . . . ?
C2 B11 B10 B9 60.2(3) . . . . ?
C2 B11 B10 B6 -39.8(3) . . . . ?
B4 C1 C2 Co3 52.7(2) . . . . ?
B4 C1 C2 B7 0.1(3) . . . . ?
B4 C1 C2 B6 -108.1(3) . . . . ?
B4 C1 C2 B11 -69.2(3) . . . . ?
B4 C1 B5 B9 40.5(2) . . . . ?
B4 C1 B5 B6 142.9(3) . . . . ?
B4 C1 B5 B10 103.0(3) . . . . ?
B4 C1 B6 C2 101.7(3) . . . . ?
B4 C1 B6 B5 -36.8(3) . . . . ?
B4 C1 B6 B11 66.2(3) . . . . ?
B4 C1 B6 B10 3.5(4) . . . . ?
B4 B8 B7 Co3 -47.9(2) . . . . ?
B4 B8 B7 C2 3.9(3) . . . . ?
B4 B8 B7 B12 101.0(3) . . . . ?
B4 B8 B7 B11 64.2(3) . . . . ?
B4 B8 B12 B7 -100.9(3) . . . . ?
B4 B8 B12 B9 37.5(3) . . . . ?
B4 B8 B12 B11 -63.2(3) . . . . ?
B4 B8 B12 B10 0.9(4) . . . . ?
B4 B8 B9 B12 -138.2(3) . . . . ?
B4 B8 B9 B5 -37.7(3) . . . . ?
B4 B8 B9 B10 -101.9(3) . . . . ?
B4 B5 B9 B8 37.3(2) . . . . ?
B4 B5 B9 B12 100.5(3) . . . . ?
B4 B5 B9 B10 138.6(3) . . . . ?
B4 B5 B6 C1 32.8(2) . . . . ?
B4 B5 B6 C2 -2.3(4) . . . . ?
B4 B5 B6 B11 -63.1(3) . . . . ?
B4 B5 B6 B10 -101.4(3) . . . . ?
B4 B5 B10 B12 0.6(4) . . . . ?
B4 B5 B10 B9 -37.4(2) . . . . ?
B4 B5 B10 B6 100.8(3) . . . . ?
B4 B5 B10 B11 63.3(4) . . . . ?
B4 B9 B10 B12 -99.7(3) . . . . ?
B4 B9 B10 B5 37.6(2) . . . . ?
B4 B9 B10 B6 0.6(4) . . . . ?
B4 B9 B10 B11 -62.1(3) . . . . ?
B8 B4 B5 C1 96.4(3) . . . . ?
B8 B4 B5 B9 -37.4(2) . . . . ?
B8 B4 B5 B6 63.3(3) . . . . ?
B8 B4 B5 B10 -0.1(3) . . . . ?
B8 B4 B9 B12 37.2(3) . . . . ?
B8 B4 B9 B5 138.0(3) . . . . ?
B8 B4 B9 B10 100.5(3) . . . . ?
B8 B7 B12 B9 -37.3(3) . . . . ?
B8 B7 B12 B11 -138.3(3) . . . . ?
B8 B7 B12 B10 -101.0(3) . . . . ?
B8 B7 B11 C2 -96.7(3) . . . . ?
B8 B7 B11 B12 37.2(3) . . . . ?
B8 B7 B11 B6 -63.3(3) . . . . ?
B8 B7 B11 B10 0.3(4) . . . . ?
B8 B12 B9 B4 -37.1(3) . . . . ?
B8 B12 B9 B5 -100.9(3) . . . . ?
B8 B12 B9 B10 -139.3(3) . . . . ?
B8 B12 B11 C2 2.1(3) . . . . ?
B8 B12 B11 B7 -37.2(2) . . . . ?
B8 B12 B11 B6 63.9(3) . . . . ?
B8 B12 B11 B10 101.6(3) . . . . ?
B8 B12 B10 B5 -0.9(4) . . . . ?
B8 B12 B10 B9 36.7(3) . . . . ?
B8 B12 B10 B6 -63.6(3) . . . . ?
B8 B12 B10 B11 -101.0(3) . . . . ?
B8 B9 B10 B12 -36.4(2) . . . . ?
B8 B9 B10 B5 100.8(3) . . . . ?
B8 B9 B10 B6 63.8(3) . . . . ?
B8 B9 B10 B11 1.2(4) . . . . ?
B7 C2 B6 C1 -101.4(3) . . . . ?
B7 C2 B6 B5 -65.8(3) . . . . ?
B7 C2 B6 B11 37.2(3) . . . . ?
B7 C2 B6 B10 -3.0(4) . . . . ?
B7 C2 B11 B12 -40.2(2) . . . . ?
B7 C2 B11 B6 -142.5(3) . . . . ?
B7 C2 B11 B10 -102.4(3) . . . . ?
B7 B8 B12 B9 138.4(3) . . . . ?
B7 B8 B12 B11 37.7(3) . . . . ?
B7 B8 B12 B10 101.8(3) . . . . ?
B7 B8 B9 B4 100.9(3) . . . . ?
B7 B8 B9 B12 -37.4(3) . . . . ?
B7 B8 B9 B5 63.1(3) . . . . ?
B7 B8 B9 B10 -1.0(3) . . . . ?
B7 B12 B9 B4 0.0(4) . . . . ?
B7 B12 B9 B8 37.1(3) . . . . ?
B7 B12 B9 B5 -63.9(3) . . . . ?
B7 B12 B9 B10 -102.3(3) . . . . ?
B7 B12 B11 C2 39.3(2) . . . . ?
B7 B12 B11 B6 101.2(3) . . . . ?
B7 B12 B11 B10 138.9(3) . . . . ?
B7 B12 B10 B5 62.6(3) . . . . ?
B7 B12 B10 B9 100.2(3) . . . . ?
B7 B12 B10 B6 -0.1(4) . . . . ?
B7 B12 B10 B11 -37.4(3) . . . . ?
B7 B11 B10 B12 36.9(3) . . . . ?
B7 B11 B10 B5 -63.3(4) . . . . ?
B7 B11 B10 B9 -0.9(4) . . . . ?
B7 B11 B10 B6 -100.8(3) . . . . ?
B12 B8 B7 Co3 -148.9(2) . . . . ?
B12 B8 B7 C2 -97.1(3) . . . . ?
B12 B8 B7 B11 -36.8(3) . . . . ?
B12 B8 B9 B4 138.2(3) . . . . ?
B12 B8 B9 B5 100.5(3) . . . . ?
B12 B8 B9 B10 36.4(3) . . . . ?
B12 B7 B11 C2 -133.8(3) . . . . ?
B12 B7 B11 B6 -100.4(3) . . . . ?
B12 B7 B11 B10 -36.9(3) . . . . ?
B12 B9 B10 B5 137.2(3) . . . . ?
B12 B9 B10 B6 100.2(3) . . . . ?
B12 B9 B10 B11 37.6(3) . . . . ?
B12 B11 B10 B5 -100.2(3) . . . . ?
B12 B11 B10 B9 -37.8(3) . . . . ?
B12 B11 B10 B6 -137.7(3) . . . . ?
B5 C1 C2 Co3 121.6(2) . . . . ?
B5 C1 C2 B7 69.0(3) . . . . ?
B5 C1 C2 B6 -39.2(3) . . . . ?
B5 C1 C2 B11 -0.2(4) . . . . ?
B5 C1 B4 Co3 -155.7(2) . . . . ?
B5 C1 B4 B8 -101.6(3) . . . . ?
B5 C1 B4 B9 -39.5(2) . . . . ?
B5 C1 B6 C2 138.5(3) . . . . ?
B5 C1 B6 B11 103.0(3) . . . . ?
B5 C1 B6 B10 40.2(3) . . . . ?
B5 B4 B8 I8 140.4(2) . . . . ?
B5 B4 B8 Co3 -112.3(2) . . . . ?
B5 B4 B8 B7 -64.2(3) . . . . ?
B5 B4 B8 B12 -0.5(3) . . . . ?
B5 B4 B8 B9 36.9(2) . . . . ?
B5 B4 B9 B8 -138.0(3) . . . . ?
B5 B4 B9 B12 -100.9(3) . . . . ?
B5 B4 B9 B10 -37.6(3) . . . . ?
B5 B9 B10 B12 -137.2(3) . . . . ?
B5 B9 B10 B6 -37.0(3) . . . . ?
B5 B9 B10 B11 -99.7(3) . . . . ?
B5 B6 B11 C2 95.8(3) . . . . ?
B5 B6 B11 B7 62.8(3) . . . . ?
B5 B6 B11 B12 -0.6(4) . . . . ?
B5 B6 B11 B10 -38.3(3) . . . . ?
B5 B6 B10 B12 100.1(3) . . . . ?
B5 B6 B10 B9 36.8(3) . . . . ?
B5 B6 B10 B11 137.5(3) . . . . ?
B9 B4 B8 I8 103.5(3) . . . . ?
B9 B4 B8 Co3 -149.2(2) . . . . ?
B9 B4 B8 B7 -101.1(3) . . . . ?
B9 B4 B8 B12 -37.4(3) . . . . ?
B9 B4 B5 C1 133.8(3) . . . . ?
B9 B4 B5 B6 100.7(3) . . . . ?
B9 B4 B5 B10 37.3(3) . . . . ?
B9 B8 B7 Co3 -111.7(2) . . . . ?
B9 B8 B7 C2 -59.9(3) . . . . ?
B9 B8 B7 B12 37.2(2) . . . . ?
B9 B8 B7 B11 0.4(3) . . . . ?
B9 B8 B12 B7 -138.4(3) . . . . ?
B9 B8 B12 B11 -100.7(3) . . . . ?
B9 B8 B12 B10 -36.6(3) . . . . ?
B9 B12 B11 C2 -61.7(3) . . . . ?
B9 B12 B11 B7 -101.0(3) . . . . ?
B9 B12 B11 B6 0.1(3) . . . . ?
B9 B12 B11 B10 37.8(2) . . . . ?
B9 B12 B10 B5 -37.6(3) . . . . ?
B9 B12 B10 B6 -100.3(3) . . . . ?
B9 B12 B10 B11 -137.7(3) . . . . ?
B9 B5 B6 C1 96.8(3) . . . . ?
B9 B5 B6 C2 61.7(3) . . . . ?
B9 B5 B6 B11 0.9(4) . . . . ?
B9 B5 B6 B10 -37.4(3) . . . . ?
B9 B5 B10 B12 38.1(3) . . . . ?
B9 B5 B10 B6 138.2(3) . . . . ?
B9 B5 B10 B11 100.7(3) . . . . ?
B6 C1 C2 Co3 160.8(2) . . . . ?
B6 C1 C2 B7 108.2(3) . . . . ?
B6 C1 C2 B11 39.0(3) . . . . ?
B6 C1 B4 Co3 -119.3(3) . . . . ?
B6 C1 B4 B8 -65.2(3) . . . . ?
B6 C1 B4 B5 36.4(3) . . . . ?
B6 C1 B4 B9 -3.1(3) . . . . ?
B6 C1 B5 B4 -142.9(3) . . . . ?
B6 C1 B5 B9 -102.4(3) . . . . ?
B6 C1 B5 B10 -39.9(3) . . . . ?
B6 C2 B7 Co3 118.9(3) . . . . ?
B6 C2 B7 B8 65.0(3) . . . . ?
B6 C2 B7 B12 2.9(3) . . . . ?
B6 C2 B7 B11 -36.7(3) . . . . ?
B6 C2 B11 B7 142.5(3) . . . . ?
B6 C2 B11 B12 102.3(3) . . . . ?
B6 C2 B11 B10 40.1(3) . . . . ?
B6 B5 B9 B4 -101.3(3) . . . . ?
B6 B5 B9 B8 -64.0(3) . . . . ?
B6 B5 B9 B12 -0.8(3) . . . . ?
B6 B5 B9 B10 37.2(3) . . . . ?
B6 B5 B10 B12 -100.2(3) . . . . ?
B6 B5 B10 B9 -138.2(3) . . . . ?
B6 B5 B10 B11 -37.5(3) . . . . ?
B6 B11 B10 B12 137.7(3) . . . . ?
B6 B11 B10 B5 37.5(3) . . . . ?
B6 B11 B10 B9 99.9(3) . . . . ?
B11 C2 B7 Co3 155.5(2) . . . . ?
B11 C2 B7 B8 101.7(3) . . . . ?
B11 C2 B7 B12 39.6(2) . . . . ?
B11 C2 B6 C1 -138.6(3) . . . . ?
B11 C2 B6 B5 -103.0(3) . . . . ?
B11 C2 B6 B10 -40.2(3) . . . . ?
B11 B7 B12 B8 138.3(3) . . . . ?
B11 B7 B12 B9 101.0(3) . . . . ?
B11 B7 B12 B10 37.3(3) . . . . ?
B11 B12 B9 B4 64.3(3) . . . . ?
B11 B12 B9 B8 101.3(3) . . . . ?
B11 B12 B9 B5 0.4(3) . . . . ?
B11 B12 B9 B10 -38.0(3) . . . . ?
B11 B12 B10 B5 100.0(3) . . . . ?
B11 B12 B10 B9 137.7(3) . . . . ?
B11 B12 B10 B6 37.3(3) . . . . ?
B11 B6 B10 B12 -37.4(3) . . . . ?
B11 B6 B10 B5 -137.5(3) . . . . ?
B11 B6 B10 B9 -100.7(3) . . . . ?
B10 B12 B9 B4 102.3(3) . . . . ?
B10 B12 B9 B8 139.3(3) . . . . ?
B10 B12 B9 B5 38.4(3) . . . . ?
B10 B12 B11 C2 -99.6(3) . . . . ?
B10 B12 B11 B7 -138.9(3) . . . . ?
B10 B12 B11 B6 -37.7(3) . . . . ?
B10 B5 B9 B4 -138.6(3) . . . . ?
B10 B5 B9 B8 -101.2(3) . . . . ?
B10 B5 B9 B12 -38.0(2) . . . . ?
B10 B5 B6 C1 134.2(3) . . . . ?
B10 B5 B6 C2 99.2(3) . . . . ?
B10 B5 B6 B11 38.3(3) . . . . ?
B10 B6 B11 C2 134.1(3) . . . . ?
B10 B6 B11 B7 101.2(3) . . . . ?
B10 B6 B11 B12 37.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.661
_oxdiff_exptl_absorpt_empirical_full_min 0.789
####################################################################### 
# 
# 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_Cs(CoD-8-I2)_295K
_database_code_depnum_ccdc_archive 'CCDC 2298169'
loop_
_audit_author_name
_audit_author_address
'Dawid Drozdowski'
;Institute of Low Temperature and Structure Research Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H20 B18 Co I2, Cs'
_chemical_formula_sum            'C4 H20 B18 Co Cs I2'
_chemical_formula_weight         708.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B18 C4 Co1 Cs1 I2'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.987(5)
_cell_length_b                   8.871(3)
_cell_length_c                   12.529(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.78(3)
_cell_angle_gamma                90
_cell_volume                     2109.2(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23914
_cell_measurement_temperature    295
_cell_measurement_theta_max      29.2880
_cell_measurement_theta_min      2.9850
_shelx_estimated_absorpt_T_max   0.613
_shelx_estimated_absorpt_T_min   0.381
_exptl_absorpt_coefficient_mu    5.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0072
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.534
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  93.00   1.00   13.00    --   13.47  37.00-180.00  111
  2  ω    -23.00  39.00   1.00   13.00    --   13.47  77.00 120.00   62
  3  ω    -19.00  91.00   1.00   13.00    --   13.47  57.00 -90.00  110
  4  ω    -39.00  50.00   1.00   13.00    --   13.47 -77.00-120.00   89
  5  ω    -56.00  28.00   1.00   13.00    --  -14.40  92.00 106.53   84
  6  ω    -50.00  39.00   1.00   13.00    --  -14.40  77.00   0.00   89
  7  ω    -94.00  17.00   1.00   13.00    --  -14.40 -37.00 -60.00  111
  8  ω    -66.00  45.00   1.00   13.00    --   13.47 -37.00  30.00  111
  9  ω    -89.00 -14.00   1.00   13.00    --  -14.40 148.00  89.93   75
 10  ω    -97.00 -23.00   1.00   13.00    --  -14.40 160.00 -84.84   74
 11  ω    -20.00  29.00   1.00   13.00    --  -14.40 -99.00 -90.00   49
 12  ω    -20.00  29.00   1.00   13.00    --  -14.40 -99.00 -30.00   49
 13  ω    -87.00 -14.00   1.00   13.00    --  -14.40 146.00-174.91   73
 14  ω    -23.00  39.00   1.00   13.00    --   13.47  77.00 -30.00   62
 15  ω    -78.00 -12.00   1.00   13.00    --   13.47   0.00-120.00   66
 16  ω    -78.00 105.00   1.00   13.00    --   13.47   0.00-180.00  183
 17  ω    -78.00 105.00   1.00   13.00    --   13.47   0.00-150.00  183
 18  ω    -89.00 -14.00   1.00   13.00    --  -14.40 148.00   0.38   75
 19  ω    -76.00  -4.00   1.00   13.00    --  -14.40 131.00 -99.53   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0282294000
_diffrn_orient_matrix_UB_12      0.0521187000
_diffrn_orient_matrix_UB_13      -0.0051846000
_diffrn_orient_matrix_UB_21      -0.0212585000
_diffrn_orient_matrix_UB_22      -0.0480330000
_diffrn_orient_matrix_UB_23      0.0307994000
_diffrn_orient_matrix_UB_31      0.0121539000
_diffrn_orient_matrix_UB_32      0.0370235000
_diffrn_orient_matrix_UB_33      0.0472553000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2057
_reflns_number_total             2154
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0161
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0143P)²+5.2114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0379
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Boron cage BH refined with riding coordinates:
 C2(H2), C1(H1), B7(H7), B4(H4), B11(H11), B6(H6), B10(H10), B12(H12), B5(H5),
 B9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I8 I 0.61637(2) 0.43708(2) 0.47542(2) 0.03483(6) Uani 1 1 d . . . . .
Cs1 Cs 0.500000 0.66729(3) 0.250000 0.05194(8) Uani 1 2 d S T P . .
Co3 Co 0.750000 0.750000 0.500000 0.01550(8) Uani 1 2 d S . P . .
C2 C 0.70060(11) 0.9524(2) 0.50763(16) 0.0201(4) Uani 1 1 d . . . . .
H2 H 0.732002 1.031899 0.461372 0.024 Uiso 1 1 calc R U . . .
C1 C 0.72785(11) 0.8869(2) 0.62408(16) 0.0216(4) Uani 1 1 d . . . . .
H1 H 0.778829 0.919596 0.661240 0.026 Uiso 1 1 calc R U . . .
B7 B 0.65032(12) 0.8223(3) 0.43947(19) 0.0201(5) Uani 1 1 d . . . . .
H7 H 0.645812 0.808452 0.352277 0.024 Uiso 1 1 calc R U . . .
B4 B 0.69827(13) 0.7075(3) 0.64415(18) 0.0220(5) Uani 1 1 d . . . . .
H4 H 0.725177 0.618523 0.691060 0.026 Uiso 1 1 calc R U . . .
B8 B 0.64512(13) 0.6668(3) 0.52856(19) 0.0213(5) Uani 1 1 d . . . . .
B11 B 0.61219(13) 0.9823(3) 0.5041(2) 0.0249(5) Uani 1 1 d . . . . .
H11 H 0.585224 1.071726 0.457761 0.030 Uiso 1 1 calc R U . . .
B6 B 0.66393(14) 1.0240(3) 0.6206(2) 0.0267(5) Uani 1 1 d . . . . .
H6 H 0.671145 1.139902 0.650103 0.032 Uiso 1 1 calc R U . . .
B10 B 0.58396(14) 0.9248(3) 0.6323(2) 0.0290(6) Uani 1 1 d . . . . .
H10 H 0.538014 0.975666 0.669773 0.035 Uiso 1 1 calc R U . . .
B12 B 0.57528(13) 0.8011(3) 0.5204(2) 0.0246(5) Uani 1 1 d . . . . .
H12 H 0.523246 0.772283 0.485130 0.029 Uiso 1 1 calc R U . . .
B5 B 0.66024(14) 0.8674(3) 0.7078(2) 0.0286(5) Uani 1 1 d . . . . .
H5 H 0.664756 0.881881 0.794898 0.034 Uiso 1 1 calc R U . . .
B9 B 0.60483(14) 0.7297(3) 0.6474(2) 0.0268(5) Uani 1 1 d . . . . .
H9 H 0.572153 0.654483 0.695083 0.032 Uiso 1 1 calc R 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
I8 B8 2.207(3) . ?
Co3 C2 2.029(2) . ?
Co3 C2 2.029(2) 7_666 ?
Co3 C1 2.027(2) 7_666 ?
Co3 C1 2.027(2) . ?
Co3 B7 2.116(2) . ?
Co3 B7 2.116(2) 7_666 ?
Co3 B4 2.116(2) 7_666 ?
Co3 B4 2.116(2) . ?
Co3 B8 2.164(2) . ?
Co3 B8 2.164(2) 7_666 ?
C2 H2 1.1000 . ?
C2 C1 1.639(3) . ?
C2 B7 1.710(3) . ?
C2 B11 1.699(3) . ?
C2 B6 1.719(3) . ?
C1 H1 1.1000 . ?
C1 B4 1.709(3) . ?
C1 B6 1.718(3) . ?
C1 B5 1.691(3) . ?
B7 H7 1.1000 . ?
B7 B8 1.779(3) . ?
B7 B11 1.798(3) . ?
B7 B12 1.784(3) . ?
B4 H4 1.1000 . ?
B4 B8 1.776(3) . ?
B4 B5 1.790(4) . ?
B4 B9 1.787(4) . ?
B8 B12 1.783(4) . ?
B8 B9 1.785(3) . ?
B11 H11 1.1000 . ?
B11 B6 1.773(4) . ?
B11 B10 1.783(4) . ?
B11 B12 1.768(4) . ?
B6 H6 1.1000 . ?
B6 B10 1.764(4) . ?
B6 B5 1.769(4) . ?
B10 H10 1.1000 . ?
B10 B12 1.784(4) . ?
B10 B5 1.779(4) . ?
B10 B9 1.785(4) . ?
B12 H12 1.1000 . ?
B12 B9 1.787(4) . ?
B5 H5 1.1000 . ?
B5 B9 1.767(4) . ?
B9 H9 1.1000 . ?

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
C2 Co3 C2 180.0 . 7_666 ?
C2 Co3 B7 48.65(9) 7_666 7_666 ?
C2 Co3 B7 131.35(9) 7_666 . ?
C2 Co3 B7 48.65(9) . . ?
C2 Co3 B7 131.35(9) . 7_666 ?
C2 Co3 B4 96.30(9) 7_666 . ?
C2 Co3 B4 83.70(9) 7_666 7_666 ?
C2 Co3 B4 83.70(9) . . ?
C2 Co3 B4 96.30(9) . 7_666 ?
C2 Co3 B8 97.75(9) . 7_666 ?
C2 Co3 B8 97.75(9) 7_666 . ?
C2 Co3 B8 82.25(9) . . ?
C2 Co3 B8 82.25(9) 7_666 7_666 ?
C1 Co3 C2 47.67(8) 7_666 7_666 ?
C1 Co3 C2 47.67(8) . . ?
C1 Co3 C2 132.33(8) . 7_666 ?
C1 Co3 C2 132.33(8) 7_666 . ?
C1 Co3 C1 180.00(12) 7_666 . ?
C1 Co3 B7 83.61(9) . . ?
C1 Co3 B7 96.39(9) . 7_666 ?
C1 Co3 B7 83.61(9) 7_666 7_666 ?
C1 Co3 B7 96.39(9) 7_666 . ?
C1 Co3 B4 131.33(9) 7_666 . ?
C1 Co3 B4 48.67(9) 7_666 7_666 ?
C1 Co3 B4 48.67(9) . . ?
C1 Co3 B4 131.33(9) . 7_666 ?
C1 Co3 B8 82.17(9) 7_666 7_666 ?
C1 Co3 B8 97.83(9) 7_666 . ?
C1 Co3 B8 82.16(9) . . ?
C1 Co3 B8 97.83(9) . 7_666 ?
B7 Co3 B7 180.0 7_666 . ?
B7 Co3 B8 130.89(9) 7_666 . ?
B7 Co3 B8 49.11(9) 7_666 7_666 ?
B7 Co3 B8 130.90(9) . 7_666 ?
B7 Co3 B8 49.11(9) . . ?
B4 Co3 B7 94.23(9) 7_666 . ?
B4 Co3 B7 85.77(10) 7_666 7_666 ?
B4 Co3 B7 94.23(9) . 7_666 ?
B4 Co3 B7 85.77(10) . . ?
B4 Co3 B4 180.0 7_666 . ?
B4 Co3 B8 49.03(9) 7_666 7_666 ?
B4 Co3 B8 49.02(9) . . ?
B4 Co3 B8 130.98(9) . 7_666 ?
B4 Co3 B8 130.98(9) 7_666 . ?
B8 Co3 B8 180.0 . 7_666 ?
Co3 C2 H2 106.5 . . ?
C1 C2 Co3 66.09(10) . . ?
C1 C2 H2 122.3 . . ?
C1 C2 B7 111.17(16) . . ?
C1 C2 B11 111.27(17) . . ?
C1 C2 B6 61.47(14) . . ?
B7 C2 Co3 68.34(11) . . ?
B7 C2 H2 118.2 . . ?
B7 C2 B6 115.25(17) . . ?
B11 C2 Co3 126.50(14) . . ?
B11 C2 H2 115.9 . . ?
B11 C2 B7 63.67(14) . . ?
B11 C2 B6 62.50(15) . . ?
B6 C2 Co3 124.42(14) . . ?
B6 C2 H2 115.9 . . ?
Co3 C1 H1 106.4 . . ?
C2 C1 Co3 66.24(10) . . ?
C2 C1 H1 122.2 . . ?
C2 C1 B4 111.42(16) . . ?
C2 C1 B6 61.54(13) . . ?
C2 C1 B5 111.30(17) . . ?
B4 C1 Co3 68.40(11) . . ?
B4 C1 H1 118.2 . . ?
B4 C1 B6 115.33(17) . . ?
B6 C1 Co3 124.62(14) . . ?
B6 C1 H1 115.8 . . ?
B5 C1 Co3 126.42(15) . . ?
B5 C1 H1 116.1 . . ?
B5 C1 B4 63.54(14) . . ?
B5 C1 B6 62.52(15) . . ?
Co3 B7 H7 111.3 . . ?
C2 B7 Co3 63.02(10) . . ?
C2 B7 H7 126.6 . . ?
C2 B7 B8 104.55(16) . . ?
C2 B7 B11 57.87(13) . . ?
C2 B7 B12 103.33(17) . . ?
B8 B7 Co3 66.84(11) . . ?
B8 B7 H7 122.2 . . ?
B8 B7 B11 107.39(17) . . ?
B8 B7 B12 60.06(14) . . ?
B11 B7 Co3 116.49(15) . . ?
B11 B7 H7 121.0 . . ?
B12 B7 Co3 119.04(15) . . ?
B12 B7 H7 120.9 . . ?
B12 B7 B11 59.15(14) . . ?
Co3 B4 H4 111.3 . . ?
C1 B4 Co3 62.94(10) . . ?
C1 B4 H4 126.7 . . ?
C1 B4 B8 104.49(16) . . ?
C1 B4 B5 57.74(14) . . ?
C1 B4 B9 103.38(17) . . ?
B8 B4 Co3 66.89(11) . . ?
B8 B4 H4 122.2 . . ?
B8 B4 B5 107.28(17) . . ?
B8 B4 B9 60.11(14) . . ?
B5 B4 Co3 116.28(15) . . ?
B5 B4 H4 121.2 . . ?
B9 B4 Co3 119.16(15) . . ?
B9 B4 H4 120.8 . . ?
B9 B4 B5 59.19(15) . . ?
Co3 B8 I8 119.04(11) . . ?
B7 B8 I8 123.00(15) . . ?
B7 B8 Co3 64.05(11) . . ?
B7 B8 B12 60.11(14) . . ?
B7 B8 B9 108.33(17) . . ?
B4 B8 I8 124.22(15) . . ?
B4 B8 Co3 64.09(11) . . ?
B4 B8 B7 108.22(17) . . ?
B4 B8 B12 108.27(17) . . ?
B4 B8 B9 60.24(14) . . ?
B12 B8 I8 115.04(15) . . ?
B12 B8 Co3 116.67(15) . . ?
B12 B8 B9 60.10(14) . . ?
B9 B8 I8 115.60(14) . . ?
B9 B8 Co3 116.85(15) . . ?
C2 B11 B7 58.46(13) . . ?
C2 B11 H11 124.7 . . ?
C2 B11 B6 59.30(14) . . ?
C2 B11 B10 104.85(18) . . ?
C2 B11 B12 104.47(17) . . ?
B7 B11 H11 121.3 . . ?
B6 B11 B7 108.35(17) . . ?
B6 B11 H11 121.4 . . ?
B6 B11 B10 59.49(15) . . ?
B10 B11 B7 108.45(18) . . ?
B10 B11 H11 122.2 . . ?
B12 B11 B7 60.04(14) . . ?
B12 B11 H11 122.5 . . ?
B12 B11 B6 107.80(18) . . ?
B12 B11 B10 60.31(15) . . ?
C2 B6 B11 58.20(13) . . ?
C2 B6 H6 124.9 . . ?
C2 B6 B10 104.84(18) . . ?
C2 B6 B5 104.08(17) . . ?
C1 B6 C2 56.99(12) . . ?
C1 B6 B11 104.25(17) . . ?
C1 B6 H6 125.0 . . ?
C1 B6 B10 104.74(18) . . ?
C1 B6 B5 58.01(14) . . ?
B11 B6 H6 122.1 . . ?
B10 B6 B11 60.55(15) . . ?
B10 B6 H6 122.5 . . ?
B10 B6 B5 60.46(16) . . ?
B5 B6 B11 108.24(19) . . ?
B5 B6 H6 122.3 . . ?
B11 B10 H10 122.1 . . ?
B11 B10 B12 59.42(15) . . ?
B11 B10 B9 107.50(18) . . ?
B6 B10 B11 59.96(15) . . ?
B6 B10 H10 121.8 . . ?
B6 B10 B12 107.46(18) . . ?
B6 B10 B5 59.90(15) . . ?
B6 B10 B9 107.66(18) . . ?
B12 B10 H10 122.2 . . ?
B12 B10 B9 60.08(15) . . ?
B5 B10 B11 107.33(18) . . ?
B5 B10 H10 122.3 . . ?
B5 B10 B12 107.16(18) . . ?
B5 B10 B9 59.44(15) . . ?
B9 B10 H10 121.9 . . ?
B7 B12 H12 121.3 . . ?
B7 B12 B9 108.02(17) . . ?
B8 B12 B7 59.83(13) . . ?
B8 B12 B10 108.41(18) . . ?
B8 B12 H12 121.6 . . ?
B8 B12 B9 59.99(14) . . ?
B11 B12 B7 60.80(14) . . ?
B11 B12 B8 108.51(17) . . ?
B11 B12 B10 60.27(15) . . ?
B11 B12 H12 121.3 . . ?
B11 B12 B9 108.10(18) . . ?
B10 B12 B7 109.02(18) . . ?
B10 B12 H12 121.3 . . ?
B10 B12 B9 59.98(15) . . ?
B9 B12 H12 121.9 . . ?
C1 B5 B4 58.72(13) . . ?
C1 B5 B6 59.47(14) . . ?
C1 B5 B10 105.21(18) . . ?
C1 B5 H5 124.5 . . ?
C1 B5 B9 104.99(17) . . ?
B4 B5 H5 120.9 . . ?
B6 B5 B4 108.86(17) . . ?
B6 B5 B10 59.64(15) . . ?
B6 B5 H5 121.2 . . ?
B10 B5 B4 108.87(18) . . ?
B10 B5 H5 122.1 . . ?
B9 B5 B4 60.30(15) . . ?
B9 B5 B6 108.25(19) . . ?
B9 B5 B10 60.44(16) . . ?
B9 B5 H5 122.2 . . ?
B4 B9 H9 121.5 . . ?
B8 B9 B4 59.66(14) . . ?
B8 B9 B10 108.33(18) . . ?
B8 B9 B12 59.92(14) . . ?
B8 B9 H9 121.8 . . ?
B10 B9 B4 108.79(18) . . ?
B10 B9 B12 59.94(15) . . ?
B10 B9 H9 121.3 . . ?
B12 B9 B4 107.66(17) . . ?
B12 B9 H9 122.1 . . ?
B5 B9 B4 60.51(15) . . ?
B5 B9 B8 107.96(17) . . ?
B5 B9 B10 60.12(16) . . ?
B5 B9 B12 107.59(18) . . ?
B5 B9 H9 121.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I8 B8 B12 B7 -115.14(17) . . . . ?
I8 B8 B12 B11 -152.99(15) . . . . ?
I8 B8 B12 B10 143.09(15) . . . . ?
I8 B8 B12 B9 106.35(17) . . . . ?
I8 B8 B9 B4 116.39(17) . . . . ?
I8 B8 B9 B10 -142.13(16) . . . . ?
I8 B8 B9 B12 -105.42(17) . . . . ?
I8 B8 B9 B5 154.25(15) . . . . ?
Co3 C2 C1 B4 -52.79(13) . . . . ?
Co3 C2 C1 B6 -160.86(15) . . . . ?
Co3 C2 C1 B5 -121.64(17) . . . . ?
Co3 C2 B7 B8 53.98(13) . . . . ?
Co3 C2 B7 B11 155.60(14) . . . . ?
Co3 C2 B7 B12 116.05(15) . . . . ?
Co3 C2 B11 B7 -28.52(16) . . . . ?
Co3 C2 B11 B6 114.05(19) . . . . ?
Co3 C2 B11 B10 74.3(2) . . . . ?
Co3 C2 B11 B12 11.7(2) . . . . ?
Co3 C2 B6 C1 21.31(16) . . . . ?
Co3 C2 B6 B11 -117.14(18) . . . . ?
Co3 C2 B6 B10 -76.8(2) . . . . ?
Co3 C2 B6 B5 -14.2(2) . . . . ?
Co3 C1 B4 B8 -54.03(13) . . . . ?
Co3 C1 B4 B5 -155.56(15) . . . . ?
Co3 C1 B4 B9 -116.15(15) . . . . ?
Co3 C1 B6 C2 -21.39(16) . . . . ?
Co3 C1 B6 B11 14.2(2) . . . . ?
Co3 C1 B6 B10 76.9(2) . . . . ?
Co3 C1 B6 B5 117.01(19) . . . . ?
Co3 C1 B5 B4 28.56(17) . . . . ?
Co3 C1 B5 B6 -114.34(19) . . . . ?
Co3 C1 B5 B10 -74.6(2) . . . . ?
Co3 C1 B5 B9 -11.7(3) . . . . ?
Co3 B7 B8 I8 -109.12(15) . . . . ?
Co3 B7 B8 B4 47.79(13) . . . . ?
Co3 B7 B8 B12 148.82(15) . . . . ?
Co3 B7 B8 B9 111.59(16) . . . . ?
Co3 B7 B11 C2 24.28(14) . . . . ?
Co3 B7 B11 B6 -9.1(2) . . . . ?
Co3 B7 B11 B10 -72.2(2) . . . . ?
Co3 B7 B11 B12 -109.52(17) . . . . ?
Co3 B7 B12 B8 -32.98(15) . . . . ?
Co3 B7 B12 B11 105.22(18) . . . . ?
Co3 B7 B12 B10 67.7(2) . . . . ?
Co3 B7 B12 B9 4.1(2) . . . . ?
Co3 B4 B8 I8 108.79(15) . . . . ?
Co3 B4 B8 B7 -47.77(13) . . . . ?
Co3 B4 B8 B12 -111.42(15) . . . . ?
Co3 B4 B8 B9 -148.90(15) . . . . ?
Co3 B4 B5 C1 -24.27(15) . . . . ?
Co3 B4 B5 B6 9.0(2) . . . . ?
Co3 B4 B5 B10 72.4(2) . . . . ?
Co3 B4 B5 B9 109.77(17) . . . . ?
Co3 B4 B9 B8 32.95(16) . . . . ?
Co3 B4 B9 B10 -67.8(2) . . . . ?
Co3 B4 B9 B12 -4.3(2) . . . . ?
Co3 B4 B9 B5 -104.92(18) . . . . ?
Co3 B8 B12 B7 31.39(15) . . . . ?
Co3 B8 B12 B11 -6.5(2) . . . . ?
Co3 B8 B12 B10 -70.4(2) . . . . ?
Co3 B8 B12 B9 -107.11(17) . . . . ?
Co3 B8 B9 B4 -31.38(15) . . . . ?
Co3 B8 B9 B10 70.1(2) . . . . ?
Co3 B8 B9 B12 106.82(17) . . . . ?
Co3 B8 B9 B5 6.5(2) . . . . ?
C2 C1 B4 Co3 51.63(13) . . . . ?
C2 C1 B4 B8 -2.4(2) . . . . ?
C2 C1 B4 B5 -103.93(19) . . . . ?
C2 C1 B4 B9 -64.5(2) . . . . ?
C2 C1 B6 B11 35.57(16) . . . . ?
C2 C1 B6 B10 98.33(19) . . . . ?
C2 C1 B6 B5 138.40(18) . . . . ?
C2 C1 B5 B4 104.11(18) . . . . ?
C2 C1 B5 B6 -38.79(17) . . . . ?
C2 C1 B5 B10 1.0(2) . . . . ?
C2 C1 B5 B9 63.8(2) . . . . ?
C2 B7 B8 I8 -160.74(14) . . . . ?
C2 B7 B8 Co3 -51.62(12) . . . . ?
C2 B7 B8 B4 -3.8(2) . . . . ?
C2 B7 B8 B12 97.21(17) . . . . ?
C2 B7 B8 B9 60.0(2) . . . . ?
C2 B7 B11 B6 -33.40(16) . . . . ?
C2 B7 B11 B10 -96.45(19) . . . . ?
C2 B7 B11 B12 -133.80(18) . . . . ?
C2 B7 B12 B8 -99.29(17) . . . . ?
C2 B7 B12 B11 38.91(15) . . . . ?
C2 B7 B12 B10 1.4(2) . . . . ?
C2 B7 B12 B9 -62.2(2) . . . . ?
C2 B11 B6 C1 -35.02(15) . . . . ?
C2 B11 B6 B10 -134.11(18) . . . . ?
C2 B11 B6 B5 -95.56(19) . . . . ?
C2 B11 B10 B6 39.70(16) . . . . ?
C2 B11 B10 B12 -98.41(18) . . . . ?
C2 B11 B10 B5 1.6(2) . . . . ?
C2 B11 B10 B9 -61.0(2) . . . . ?
C2 B11 B12 B7 -39.44(15) . . . . ?
C2 B11 B12 B8 -2.0(2) . . . . ?
C2 B11 B12 B10 99.07(19) . . . . ?
C2 B11 B12 B9 61.5(2) . . . . ?
C2 B6 B10 B11 -39.14(16) . . . . ?
C2 B6 B10 B12 -2.1(2) . . . . ?
C2 B6 B10 B5 98.00(18) . . . . ?
C2 B6 B10 B9 61.3(2) . . . . ?
C2 B6 B5 C1 35.03(15) . . . . ?
C2 B6 B5 B4 2.0(2) . . . . ?
C2 B6 B5 B10 -99.28(19) . . . . ?
C2 B6 B5 B9 -62.0(2) . . . . ?
C1 C2 B7 Co3 -51.58(13) . . . . ?
C1 C2 B7 B8 2.4(2) . . . . ?
C1 C2 B7 B11 104.03(18) . . . . ?
C1 C2 B7 B12 64.5(2) . . . . ?
C1 C2 B11 B7 -103.87(18) . . . . ?
C1 C2 B11 B6 38.71(17) . . . . ?
C1 C2 B11 B10 -1.1(2) . . . . ?
C1 C2 B11 B12 -63.6(2) . . . . ?
C1 C2 B6 B11 -138.45(18) . . . . ?
C1 C2 B6 B10 -98.15(19) . . . . ?
C1 C2 B6 B5 -35.49(16) . . . . ?
C1 B4 B8 I8 160.39(14) . . . . ?
C1 B4 B8 Co3 51.60(12) . . . . ?
C1 B4 B8 B7 3.8(2) . . . . ?
C1 B4 B8 B12 -59.8(2) . . . . ?
C1 B4 B8 B9 -97.31(18) . . . . ?
C1 B4 B5 B6 33.30(17) . . . . ?
C1 B4 B5 B10 96.71(19) . . . . ?
C1 B4 B5 B9 134.03(18) . . . . ?
C1 B4 B9 B8 99.20(17) . . . . ?
C1 B4 B9 B10 -1.5(2) . . . . ?
C1 B4 B9 B12 61.9(2) . . . . ?
C1 B4 B9 B5 -38.68(16) . . . . ?
C1 B6 B10 B11 -98.27(18) . . . . ?
C1 B6 B10 B12 -61.2(2) . . . . ?
C1 B6 B10 B5 38.87(16) . . . . ?
C1 B6 B10 B9 2.1(2) . . . . ?
C1 B6 B5 B4 -33.01(16) . . . . ?
C1 B6 B5 B10 -134.31(19) . . . . ?
C1 B6 B5 B9 -96.99(19) . . . . ?
C1 B5 B9 B4 39.50(16) . . . . ?
C1 B5 B9 B8 2.0(2) . . . . ?
C1 B5 B9 B10 -99.23(19) . . . . ?
C1 B5 B9 B12 -61.2(2) . . . . ?
B7 C2 C1 Co3 52.79(13) . . . . ?
B7 C2 C1 B4 0.0(2) . . . . ?
B7 C2 C1 B6 -108.07(19) . . . . ?
B7 C2 C1 B5 -68.9(2) . . . . ?
B7 C2 B11 B6 142.58(18) . . . . ?
B7 C2 B11 B10 102.79(19) . . . . ?
B7 C2 B11 B12 40.23(16) . . . . ?
B7 C2 B6 C1 101.42(19) . . . . ?
B7 C2 B6 B11 -37.03(17) . . . . ?
B7 C2 B6 B10 3.3(2) . . . . ?
B7 C2 B6 B5 65.9(2) . . . . ?
B7 B8 B12 B11 -37.85(16) . . . . ?
B7 B8 B12 B10 -101.76(19) . . . . ?
B7 B8 B12 B9 -138.50(18) . . . . ?
B7 B8 B9 B4 -100.96(18) . . . . ?
B7 B8 B9 B10 0.5(2) . . . . ?
B7 B8 B9 B12 37.24(16) . . . . ?
B7 B8 B9 B5 -63.1(2) . . . . ?
B7 B11 B6 C2 33.07(16) . . . . ?
B7 B11 B6 C1 -1.9(2) . . . . ?
B7 B11 B6 B10 -101.04(19) . . . . ?
B7 B11 B6 B5 -62.5(2) . . . . ?
B7 B11 B10 B6 100.88(19) . . . . ?
B7 B11 B10 B12 -37.23(17) . . . . ?
B7 B11 B10 B5 62.8(2) . . . . ?
B7 B11 B10 B9 0.2(2) . . . . ?
B7 B11 B12 B8 37.42(16) . . . . ?
B7 B11 B12 B10 138.51(18) . . . . ?
B7 B11 B12 B9 100.96(18) . . . . ?
B7 B12 B9 B4 0.1(2) . . . . ?
B7 B12 B9 B8 -37.04(16) . . . . ?
B7 B12 B9 B10 102.00(19) . . . . ?
B7 B12 B9 B5 63.9(2) . . . . ?
B4 C1 B6 C2 -101.71(18) . . . . ?
B4 C1 B6 B11 -66.1(2) . . . . ?
B4 C1 B6 B10 -3.4(2) . . . . ?
B4 C1 B6 B5 36.69(18) . . . . ?
B4 C1 B5 B6 -142.90(18) . . . . ?
B4 C1 B5 B10 -103.12(19) . . . . ?
B4 C1 B5 B9 -40.28(17) . . . . ?
B4 B8 B12 B7 100.96(18) . . . . ?
B4 B8 B12 B11 63.1(2) . . . . ?
B4 B8 B12 B10 -0.8(2) . . . . ?
B4 B8 B12 B9 -37.54(16) . . . . ?
B4 B8 B9 B10 101.5(2) . . . . ?
B4 B8 B9 B12 138.20(18) . . . . ?
B4 B8 B9 B5 37.86(17) . . . . ?
B4 B5 B9 B8 -37.48(16) . . . . ?
B4 B5 B9 B10 -138.73(18) . . . . ?
B4 B5 B9 B12 -100.74(18) . . . . ?
B8 B7 B11 C2 96.56(17) . . . . ?
B8 B7 B11 B6 63.2(2) . . . . ?
B8 B7 B11 B10 0.1(2) . . . . ?
B8 B7 B11 B12 -37.24(16) . . . . ?
B8 B7 B12 B11 138.21(18) . . . . ?
B8 B7 B12 B10 100.72(19) . . . . ?
B8 B7 B12 B9 37.11(17) . . . . ?
B8 B4 B5 C1 -96.51(18) . . . . ?
B8 B4 B5 B6 -63.2(2) . . . . ?
B8 B4 B5 B10 0.2(2) . . . . ?
B8 B4 B5 B9 37.52(16) . . . . ?
B8 B4 B9 B10 -100.71(19) . . . . ?
B8 B4 B9 B12 -37.25(17) . . . . ?
B8 B4 B9 B5 -137.88(18) . . . . ?
B8 B12 B9 B4 37.14(17) . . . . ?
B8 B12 B9 B10 139.04(18) . . . . ?
B8 B12 B9 B5 100.97(19) . . . . ?
B11 C2 C1 Co3 121.71(16) . . . . ?
B11 C2 C1 B4 68.9(2) . . . . ?
B11 C2 C1 B6 -39.15(17) . . . . ?
B11 C2 C1 B5 0.1(2) . . . . ?
B11 C2 B7 Co3 -155.60(14) . . . . ?
B11 C2 B7 B8 -101.63(18) . . . . ?
B11 C2 B7 B12 -39.56(16) . . . . ?
B11 C2 B6 C1 138.45(18) . . . . ?
B11 C2 B6 B10 40.30(17) . . . . ?
B11 C2 B6 B5 102.96(19) . . . . ?
B11 B7 B8 I8 138.89(16) . . . . ?
B11 B7 B8 Co3 -111.98(15) . . . . ?
B11 B7 B8 B4 -64.2(2) . . . . ?
B11 B7 B8 B12 36.84(16) . . . . ?
B11 B7 B8 B9 -0.4(2) . . . . ?
B11 B7 B12 B8 -138.21(18) . . . . ?
B11 B7 B12 B10 -37.48(17) . . . . ?
B11 B7 B12 B9 -101.10(19) . . . . ?
B11 B6 B10 B12 37.06(17) . . . . ?
B11 B6 B10 B5 137.14(19) . . . . ?
B11 B6 B10 B9 100.4(2) . . . . ?
B11 B6 B5 C1 95.73(18) . . . . ?
B11 B6 B5 B4 62.7(2) . . . . ?
B11 B6 B5 B10 -38.58(17) . . . . ?
B11 B6 B5 B9 -1.3(2) . . . . ?
B11 B10 B12 B7 37.71(17) . . . . ?
B11 B10 B12 B8 101.26(18) . . . . ?
B11 B10 B12 B9 138.01(18) . . . . ?
B11 B10 B5 C1 -1.6(2) . . . . ?
B11 B10 B5 B4 -63.2(2) . . . . ?
B11 B10 B5 B6 38.09(17) . . . . ?
B11 B10 B5 B9 -100.47(19) . . . . ?
B11 B10 B9 B4 62.8(2) . . . . ?
B11 B10 B9 B8 -0.5(2) . . . . ?
B11 B10 B9 B12 -37.15(17) . . . . ?
B11 B10 B9 B5 100.2(2) . . . . ?
B11 B12 B9 B4 -64.2(2) . . . . ?
B11 B12 B9 B8 -101.36(18) . . . . ?
B11 B12 B9 B10 37.68(17) . . . . ?
B11 B12 B9 B5 -0.4(2) . . . . ?
B6 C2 C1 Co3 160.86(15) . . . . ?
B6 C2 C1 B4 108.07(19) . . . . ?
B6 C2 C1 B5 39.22(18) . . . . ?
B6 C2 B7 Co3 -119.02(16) . . . . ?
B6 C2 B7 B8 -65.0(2) . . . . ?
B6 C2 B7 B11 36.58(17) . . . . ?
B6 C2 B7 B12 -3.0(2) . . . . ?
B6 C2 B11 B7 -142.58(18) . . . . ?
B6 C2 B11 B10 -39.79(17) . . . . ?
B6 C2 B11 B12 -102.35(19) . . . . ?
B6 C1 B4 Co3 119.25(16) . . . . ?
B6 C1 B4 B8 65.2(2) . . . . ?
B6 C1 B4 B5 -36.31(18) . . . . ?
B6 C1 B4 B9 3.1(2) . . . . ?
B6 C1 B5 B4 142.90(18) . . . . ?
B6 C1 B5 B10 39.78(17) . . . . ?
B6 C1 B5 B9 102.6(2) . . . . ?
B6 B11 B10 B12 -138.11(19) . . . . ?
B6 B11 B10 B5 -38.06(18) . . . . ?
B6 B11 B10 B9 -100.7(2) . . . . ?
B6 B11 B12 B7 -101.34(18) . . . . ?
B6 B11 B12 B8 -63.9(2) . . . . ?
B6 B11 B12 B10 37.17(17) . . . . ?
B6 B11 B12 B9 -0.4(2) . . . . ?
B6 B10 B12 B7 0.4(2) . . . . ?
B6 B10 B12 B8 64.0(2) . . . . ?
B6 B10 B12 B11 -37.30(17) . . . . ?
B6 B10 B12 B9 100.7(2) . . . . ?
B6 B10 B5 C1 -39.70(17) . . . . ?
B6 B10 B5 B4 -101.29(19) . . . . ?
B6 B10 B5 B9 -138.55(19) . . . . ?
B6 B10 B9 B4 -0.4(2) . . . . ?
B6 B10 B9 B8 -63.7(2) . . . . ?
B6 B10 B9 B12 -100.4(2) . . . . ?
B6 B10 B9 B5 36.94(17) . . . . ?
B6 B5 B9 B4 101.76(19) . . . . ?
B6 B5 B9 B8 64.3(2) . . . . ?
B6 B5 B9 B10 -36.97(17) . . . . ?
B6 B5 B9 B12 1.0(2) . . . . ?
B10 B11 B6 C2 134.11(18) . . . . ?
B10 B11 B6 C1 99.09(19) . . . . ?
B10 B11 B6 B5 38.54(17) . . . . ?
B10 B11 B12 B7 -138.51(18) . . . . ?
B10 B11 B12 B8 -101.09(19) . . . . ?
B10 B11 B12 B9 -37.55(17) . . . . ?
B10 B6 B5 C1 134.31(19) . . . . ?
B10 B6 B5 B4 101.3(2) . . . . ?
B10 B6 B5 B9 37.32(17) . . . . ?
B10 B12 B9 B4 -101.9(2) . . . . ?
B10 B12 B9 B8 -139.04(18) . . . . ?
B10 B12 B9 B5 -38.07(17) . . . . ?
B10 B5 B9 B4 138.73(18) . . . . ?
B10 B5 B9 B8 101.25(19) . . . . ?
B10 B5 B9 B12 37.99(17) . . . . ?
B12 B7 B8 I8 102.05(18) . . . . ?
B12 B7 B8 Co3 -148.82(15) . . . . ?
B12 B7 B8 B4 -101.03(18) . . . . ?
B12 B7 B8 B9 -37.23(17) . . . . ?
B12 B7 B11 C2 133.80(18) . . . . ?
B12 B7 B11 B6 100.4(2) . . . . ?
B12 B7 B11 B10 37.35(17) . . . . ?
B12 B8 B9 B4 -138.20(18) . . . . ?
B12 B8 B9 B10 -36.71(17) . . . . ?
B12 B8 B9 B5 -100.3(2) . . . . ?
B12 B11 B6 C2 96.58(18) . . . . ?
B12 B11 B6 C1 61.6(2) . . . . ?
B12 B11 B6 B10 -37.53(17) . . . . ?
B12 B11 B6 B5 1.0(2) . . . . ?
B12 B11 B10 B6 138.11(19) . . . . ?
B12 B11 B10 B5 100.1(2) . . . . ?
B12 B11 B10 B9 37.45(17) . . . . ?
B12 B10 B5 C1 60.9(2) . . . . ?
B12 B10 B5 B4 -0.7(2) . . . . ?
B12 B10 B5 B6 100.6(2) . . . . ?
B12 B10 B5 B9 -37.95(17) . . . . ?
B12 B10 B9 B4 99.99(19) . . . . ?
B12 B10 B9 B8 36.70(17) . . . . ?
B12 B10 B9 B5 137.32(18) . . . . ?
B5 C1 B4 Co3 155.56(15) . . . . ?
B5 C1 B4 B8 101.52(18) . . . . ?
B5 C1 B4 B9 39.40(16) . . . . ?
B5 C1 B6 C2 -138.40(18) . . . . ?
B5 C1 B6 B11 -102.8(2) . . . . ?
B5 C1 B6 B10 -40.07(17) . . . . ?
B5 B4 B8 I8 -139.41(16) . . . . ?
B5 B4 B8 Co3 111.80(16) . . . . ?
B5 B4 B8 B7 64.0(2) . . . . ?
B5 B4 B8 B12 0.4(2) . . . . ?
B5 B4 B8 B9 -37.11(17) . . . . ?
B5 B4 B9 B8 137.88(18) . . . . ?
B5 B4 B9 B10 37.17(17) . . . . ?
B5 B4 B9 B12 100.6(2) . . . . ?
B5 B6 B10 B11 -137.14(19) . . . . ?
B5 B6 B10 B12 -100.1(2) . . . . ?
B5 B6 B10 B9 -36.74(17) . . . . ?
B5 B10 B12 B7 -62.6(2) . . . . ?
B5 B10 B12 B8 0.9(2) . . . . ?
B5 B10 B12 B11 -100.3(2) . . . . ?
B5 B10 B12 B9 37.66(17) . . . . ?
B5 B10 B9 B4 -37.33(17) . . . . ?
B5 B10 B9 B8 -100.62(19) . . . . ?
B5 B10 B9 B12 -137.32(18) . . . . ?
B9 B4 B8 I8 -102.30(19) . . . . ?
B9 B4 B8 Co3 148.90(15) . . . . ?
B9 B4 B8 B7 101.13(19) . . . . ?
B9 B4 B8 B12 37.48(17) . . . . ?
B9 B4 B5 C1 -134.03(18) . . . . ?
B9 B4 B5 B6 -100.7(2) . . . . ?
B9 B4 B5 B10 -37.32(17) . . . . ?
B9 B8 B12 B7 138.50(18) . . . . ?
B9 B8 B12 B11 100.66(19) . . . . ?
B9 B8 B12 B10 36.74(17) . . . . ?
B9 B10 B12 B7 -100.29(19) . . . . ?
B9 B10 B12 B8 -36.74(17) . . . . ?
B9 B10 B12 B11 -138.01(18) . . . . ?
B9 B10 B5 C1 98.86(19) . . . . ?
B9 B10 B5 B4 37.26(17) . . . . ?
B9 B10 B5 B6 138.55(19) . . . . ?

_olex2_date_sample_data_collection 2023-07-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.173
_oxdiff_exptl_absorpt_empirical_full_min 0.865
####################################################################### 
# 
# 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_Cs(CoD-8-I-8-Cl)_295K
_database_code_depnum_ccdc_archive 'CCDC 2298166'
loop_
_audit_author_name
_audit_author_address
'Dawid Drozdowski'
;Institute of Low Temperature and Structure Research Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs, C4 H20 B18 Cl Co I'
_chemical_formula_sum            'C4 H20 B18 Cl Co Cs I'
_chemical_formula_weight         616.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Co1 B18 I Cl C4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.795(3)
_cell_length_b                   14.507(4)
_cell_length_c                   10.395(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.64(3)
_cell_angle_gamma                90
_cell_volume                     1010.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9156
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.8980
_cell_measurement_theta_min      3.3170
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.467
_exptl_absorpt_coefficient_mu    4.272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20251
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.808
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  56.00   1.00   20.00    --   13.31 -99.00   0.00   76
  2  ω    -39.00  49.00   1.00   20.00    --   13.31 -77.00-180.00   88
  3  ω    -39.00  49.00   1.00   20.00    --   13.31 -77.00  90.00   88
  4  ω    -79.00 105.00   1.00   20.00    --   13.31   0.00  90.00  184
  5  ω    -20.00  29.00   1.00   20.00    --  -14.40 -99.00  30.00   49
  6  ω    -19.00  91.00   1.00   20.00    --   13.31  57.00-180.00  110
  7  ω    -20.00  56.00   1.00   20.00    --   13.31 -99.00 -60.00   76
  8  ω    -39.00  49.00   1.00   20.00    --   13.31 -77.00  30.00   88
  9  ω    -23.00  39.00   1.00   20.00    --   13.31  77.00 -60.00   62
 10  ω    -20.00  27.00   1.00   20.00    --  -14.40 -99.00 -60.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0139417000
_diffrn_orient_matrix_UB_12      0.0145305000
_diffrn_orient_matrix_UB_13      0.0660452000
_diffrn_orient_matrix_UB_21      0.0006899000
_diffrn_orient_matrix_UB_22      0.0466287000
_diffrn_orient_matrix_UB_23      -0.0204303000
_diffrn_orient_matrix_UB_31      -0.1049835000
_diffrn_orient_matrix_UB_32      0.0022333000
_diffrn_orient_matrix_UB_33      -0.0030559000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1876
_reflns_number_total             2059
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.920
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+11.1817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1243
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Shared sites
{I8, Cl8}
3. Uiso/Uaniso restraints and constraints
Uanis(I8) = Uanis(Cl8)
4. Others
 Fixed Sof: I8(0.5) Cl8(0.5)
5.a Boron cage BH refined with riding coordinates:
 C1(H1), C2(H2), B4(H4), B7(H7), B10(H10), B5(H5), B9(H9), B12(H12), B11(H11),
 B6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1 Cs 1.000000 0.500000 1.000000 0.0713(4) Uani 1 2 d S . P . .
I8 I 0.42497(17) 0.42610(7) 0.82074(9) 0.0477(3) Uani 0.5 1 d . . P . .
Cl8 Cl 0.42497(17) 0.42610(7) 0.82074(9) 0.0477(3) Uani 0.5 1 d . . P . .
Co3 Co 0.500000 0.500000 0.500000 0.0234(3) Uani 1 2 d S . P . .
C1 C 0.4176(11) 0.6332(5) 0.4697(8) 0.0279(16) Uani 1 1 d . . . . .
H1 H 0.352527 0.638930 0.365782 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6580(12) 0.6187(6) 0.5177(8) 0.0346(18) Uani 1 1 d . . . . .
H2 H 0.764210 0.613011 0.449007 0.041 Uiso 1 1 calc R U . . .
B4 B 0.2811(13) 0.5799(6) 0.5720(9) 0.0311(19) Uani 1 1 d . . . . .
H4 H 0.131389 0.549618 0.545743 0.037 Uiso 1 1 calc R U . . .
B8 B 0.4669(14) 0.5331(6) 0.6970(9) 0.0307(19) Uani 1 1 d . . . . .
B7 B 0.7071(13) 0.5570(6) 0.6553(9) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.836446 0.511502 0.684088 0.038 Uiso 1 1 calc R U . . .
B10 B 0.5188(15) 0.7308(7) 0.6982(10) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.523827 0.795871 0.752947 0.049 Uiso 1 1 calc R U . . .
B5 B 0.3147(14) 0.7016(6) 0.5735(9) 0.033(2) Uani 1 1 d . . . . .
H5 H 0.186875 0.747944 0.544614 0.039 Uiso 1 1 calc R U . . .
B9 B 0.3516(14) 0.6409(7) 0.7208(9) 0.034(2) Uani 1 1 d . . . . .
H9 H 0.247795 0.648131 0.790781 0.041 Uiso 1 1 calc R U . . .
B12 B 0.6140(15) 0.6270(7) 0.7720(10) 0.038(2) Uani 1 1 d . . . . .
H12 H 0.682235 0.624999 0.875686 0.046 Uiso 1 1 calc R U . . .
B11 B 0.7361(15) 0.6796(7) 0.6556(11) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.883826 0.712058 0.680602 0.050 Uiso 1 1 calc R U . . .
B6 B 0.5544(16) 0.7263(7) 0.5341(11) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.582779 0.788256 0.479029 0.051 Uiso 1 1 calc R 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
I8 B8 2.066(10) . ?
Co3 C1 2.022(7) . ?
Co3 C1 2.022(7) 3_666 ?
Co3 C2 2.022(8) . ?
Co3 C2 2.022(8) 3_666 ?
Co3 B4 2.119(8) 3_666 ?
Co3 B4 2.119(8) . ?
Co3 B8 2.151(9) . ?
Co3 B8 2.151(9) 3_666 ?
Co3 B7 2.123(9) 3_666 ?
Co3 B7 2.123(9) . ?
C1 H1 1.1000 . ?
C1 C2 1.640(11) . ?
C1 B4 1.708(12) . ?
C1 B5 1.699(11) . ?
C1 B6 1.711(12) . ?
C2 H2 1.1000 . ?
C2 B7 1.673(13) . ?
C2 B11 1.691(12) . ?
C2 B6 1.732(12) . ?
B4 H4 1.1000 . ?
B4 B8 1.787(13) . ?
B4 B5 1.779(13) . ?
B4 B9 1.776(13) . ?
B8 B7 1.791(13) . ?
B8 B9 1.785(12) . ?
B8 B12 1.790(14) . ?
B7 H7 1.1000 . ?
B7 B12 1.778(12) . ?
B7 B11 1.789(14) . ?
B10 H10 1.1000 . ?
B10 B5 1.784(14) . ?
B10 B9 1.770(14) . ?
B10 B12 1.763(14) . ?
B10 B11 1.774(14) . ?
B10 B6 1.764(15) . ?
B5 H5 1.1000 . ?
B5 B9 1.748(14) . ?
B5 B6 1.780(15) . ?
B9 H9 1.1000 . ?
B9 B12 1.784(13) . ?
B12 H12 1.1000 . ?
B12 B11 1.752(16) . ?
B11 H11 1.1000 . ?
B11 B6 1.748(15) . ?
B6 H6 1.1000 . ?

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
C1 Co3 C1 180.0 3_666 . ?
C1 Co3 C2 132.2(3) . 3_666 ?
C1 Co3 C2 47.8(3) . . ?
C1 Co3 C2 47.8(3) 3_666 3_666 ?
C1 Co3 C2 132.2(3) 3_666 . ?
C1 Co3 B4 131.3(3) . 3_666 ?
C1 Co3 B4 48.7(3) . . ?
C1 Co3 B4 131.3(3) 3_666 . ?
C1 Co3 B4 48.7(3) 3_666 3_666 ?
C1 Co3 B8 82.2(3) . . ?
C1 Co3 B8 97.8(3) . 3_666 ?
C1 Co3 B8 82.2(3) 3_666 3_666 ?
C1 Co3 B8 97.8(3) 3_666 . ?
C1 Co3 B7 82.9(3) 3_666 3_666 ?
C1 Co3 B7 82.9(3) . . ?
C1 Co3 B7 97.1(3) . 3_666 ?
C1 Co3 B7 97.1(3) 3_666 . ?
C2 Co3 C2 180.0(5) 3_666 . ?
C2 Co3 B4 96.0(4) . 3_666 ?
C2 Co3 B4 84.0(4) . . ?
C2 Co3 B4 96.0(4) 3_666 . ?
C2 Co3 B4 84.0(3) 3_666 3_666 ?
C2 Co3 B8 97.9(4) 3_666 . ?
C2 Co3 B8 97.9(4) . 3_666 ?
C2 Co3 B8 82.1(4) . . ?
C2 Co3 B8 82.1(4) 3_666 3_666 ?
C2 Co3 B7 47.5(4) 3_666 3_666 ?
C2 Co3 B7 132.5(4) . 3_666 ?
C2 Co3 B7 132.5(4) 3_666 . ?
C2 Co3 B7 47.5(4) . . ?
B4 Co3 B4 180.0 3_666 . ?
B4 Co3 B8 130.5(3) . 3_666 ?
B4 Co3 B8 49.5(3) 3_666 3_666 ?
B4 Co3 B8 130.5(3) 3_666 . ?
B4 Co3 B8 49.5(3) . . ?
B4 Co3 B7 93.8(3) . 3_666 ?
B4 Co3 B7 86.2(3) . . ?
B4 Co3 B7 93.8(3) 3_666 . ?
B4 Co3 B7 86.2(3) 3_666 3_666 ?
B8 Co3 B8 180.0 . 3_666 ?
B7 Co3 B8 130.4(4) 3_666 . ?
B7 Co3 B8 49.6(4) 3_666 3_666 ?
B7 Co3 B8 49.6(4) . . ?
B7 Co3 B8 130.4(4) . 3_666 ?
B7 Co3 B7 180.0 3_666 . ?
Co3 C1 H1 106.3 . . ?
C2 C1 Co3 66.1(4) . . ?
C2 C1 H1 121.6 . . ?
C2 C1 B4 111.7(6) . . ?
C2 C1 B5 112.1(6) . . ?
C2 C1 B6 62.2(5) . . ?
B4 C1 Co3 68.6(4) . . ?
B4 C1 H1 118.4 . . ?
B4 C1 B6 115.4(6) . . ?
B5 C1 Co3 126.3(5) . . ?
B5 C1 H1 116.0 . . ?
B5 C1 B4 63.0(5) . . ?
B5 C1 B6 62.9(5) . . ?
B6 C1 Co3 125.1(5) . . ?
B6 C1 H1 115.3 . . ?
Co3 C2 H2 105.8 . . ?
C1 C2 Co3 66.1(4) . . ?
C1 C2 H2 122.7 . . ?
C1 C2 B7 112.0(6) . . ?
C1 C2 B11 110.3(6) . . ?
C1 C2 B6 60.9(5) . . ?
B7 C2 Co3 69.4(4) . . ?
B7 C2 H2 117.1 . . ?
B7 C2 B11 64.2(6) . . ?
B7 C2 B6 115.1(7) . . ?
B11 C2 Co3 127.5(6) . . ?
B11 C2 H2 116.3 . . ?
B11 C2 B6 61.4(6) . . ?
B6 C2 Co3 123.9(6) . . ?
B6 C2 H2 117.0 . . ?
Co3 B4 H4 111.6 . . ?
C1 B4 Co3 62.7(4) . . ?
C1 B4 H4 127.0 . . ?
C1 B4 B8 103.5(6) . . ?
C1 B4 B5 58.3(5) . . ?
C1 B4 B9 102.8(6) . . ?
B8 B4 Co3 66.2(4) . . ?
B8 B4 H4 122.7 . . ?
B5 B4 Co3 116.7(6) . . ?
B5 B4 H4 120.7 . . ?
B5 B4 B8 107.3(6) . . ?
B9 B4 Co3 118.5(5) . . ?
B9 B4 H4 121.2 . . ?
B9 B4 B8 60.1(5) . . ?
B9 B4 B5 58.9(5) . . ?
I8 B8 Co3 118.2(4) . . ?
B4 B8 I8 125.7(6) . . ?
B4 B8 Co3 64.3(4) . . ?
B4 B8 B7 108.1(6) . . ?
B4 B8 B12 107.6(6) . . ?
B7 B8 I8 121.5(5) . . ?
B7 B8 Co3 64.4(4) . . ?
B9 B8 I8 117.6(6) . . ?
B9 B8 Co3 116.4(6) . . ?
B9 B8 B4 59.6(5) . . ?
B9 B8 B7 107.6(7) . . ?
B9 B8 B12 59.9(5) . . ?
B12 B8 I8 115.2(6) . . ?
B12 B8 Co3 116.4(6) . . ?
B12 B8 B7 59.5(5) . . ?
Co3 B7 H7 111.8 . . ?
C2 B7 Co3 63.1(4) . . ?
C2 B7 B8 104.6(6) . . ?
C2 B7 H7 126.2 . . ?
C2 B7 B12 103.6(6) . . ?
C2 B7 B11 58.4(5) . . ?
B8 B7 Co3 66.0(4) . . ?
B8 B7 H7 122.4 . . ?
B12 B7 Co3 118.4(6) . . ?
B12 B7 B8 60.2(5) . . ?
B12 B7 H7 121.1 . . ?
B12 B7 B11 58.9(6) . . ?
B11 B7 Co3 116.6(6) . . ?
B11 B7 B8 107.3(6) . . ?
B11 B7 H7 120.9 . . ?
B5 B10 H10 122.2 . . ?
B9 B10 H10 121.9 . . ?
B9 B10 B5 58.9(5) . . ?
B9 B10 B11 107.7(7) . . ?
B12 B10 H10 122.0 . . ?
B12 B10 B5 107.3(7) . . ?
B12 B10 B9 60.7(6) . . ?
B12 B10 B11 59.4(6) . . ?
B12 B10 B6 106.8(7) . . ?
B11 B10 H10 122.3 . . ?
B11 B10 B5 107.3(7) . . ?
B6 B10 H10 122.3 . . ?
B6 B10 B5 60.2(6) . . ?
B6 B10 B9 107.2(7) . . ?
B6 B10 B11 59.2(6) . . ?
C1 B5 B4 58.8(5) . . ?
C1 B5 B10 104.4(6) . . ?
C1 B5 H5 125.0 . . ?
C1 B5 B9 104.4(6) . . ?
C1 B5 B6 58.9(5) . . ?
B4 B5 B10 109.0(7) . . ?
B4 B5 H5 120.7 . . ?
B4 B5 B6 108.6(6) . . ?
B10 B5 H5 122.3 . . ?
B9 B5 B4 60.5(5) . . ?
B9 B5 B10 60.2(6) . . ?
B9 B5 H5 122.5 . . ?
B9 B5 B6 107.5(7) . . ?
B6 B5 B10 59.3(6) . . ?
B6 B5 H5 121.7 . . ?
B4 B9 B8 60.2(5) . . ?
B4 B9 H9 120.9 . . ?
B4 B9 B12 108.3(6) . . ?
B8 B9 H9 121.3 . . ?
B10 B9 B4 109.7(7) . . ?
B10 B9 B8 108.7(7) . . ?
B10 B9 H9 120.9 . . ?
B10 B9 B12 59.4(6) . . ?
B5 B9 B4 60.6(5) . . ?
B5 B9 B8 108.8(6) . . ?
B5 B9 B10 60.9(6) . . ?
B5 B9 H9 121.2 . . ?
B5 B9 B12 107.9(7) . . ?
B12 B9 B8 60.2(5) . . ?
B12 B9 H9 122.2 . . ?
B8 B12 H12 121.3 . . ?
B7 B12 B8 60.3(5) . . ?
B7 B12 B9 108.2(6) . . ?
B7 B12 H12 120.9 . . ?
B10 B12 B8 108.9(7) . . ?
B10 B12 B7 109.7(7) . . ?
B10 B12 B9 59.9(6) . . ?
B10 B12 H12 120.9 . . ?
B9 B12 B8 59.9(5) . . ?
B9 B12 H12 122.1 . . ?
B11 B12 B8 108.9(7) . . ?
B11 B12 B7 60.9(6) . . ?
B11 B12 B10 60.6(6) . . ?
B11 B12 B9 108.0(7) . . ?
B11 B12 H12 121.2 . . ?
C2 B11 B7 57.4(5) . . ?
C2 B11 B10 105.9(7) . . ?
C2 B11 B12 103.9(7) . . ?
C2 B11 H11 124.6 . . ?
C2 B11 B6 60.5(6) . . ?
B7 B11 H11 121.5 . . ?
B10 B11 B7 108.7(7) . . ?
B10 B11 H11 121.7 . . ?
B12 B11 B7 60.3(6) . . ?
B12 B11 B10 60.0(6) . . ?
B12 B11 H11 122.8 . . ?
B6 B11 B7 108.7(7) . . ?
B6 B11 B10 60.1(6) . . ?
B6 B11 B12 108.0(7) . . ?
B6 B11 H11 120.7 . . ?
C1 B6 C2 56.9(5) . . ?
C1 B6 B10 104.7(7) . . ?
C1 B6 B5 58.2(5) . . ?
C1 B6 B11 104.4(7) . . ?
C1 B6 H6 124.9 . . ?
C2 B6 B10 104.6(7) . . ?
C2 B6 B5 104.1(7) . . ?
C2 B6 B11 58.1(5) . . ?
C2 B6 H6 125.1 . . ?
B10 B6 B5 60.4(6) . . ?
B10 B6 H6 122.5 . . ?
B5 B6 H6 122.1 . . ?
B11 B6 B10 60.7(6) . . ?
B11 B6 B5 108.6(8) . . ?
B11 B6 H6 121.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I8 B8 B7 Co3 108.7(5) . . . . ?
I8 B8 B7 C2 159.8(5) . . . . ?
I8 B8 B7 B12 -102.6(7) . . . . ?
I8 B8 B7 B11 -139.3(6) . . . . ?
I8 B8 B9 B4 -117.3(7) . . . . ?
I8 B8 B9 B10 140.3(6) . . . . ?
I8 B8 B9 B5 -155.0(6) . . . . ?
I8 B8 B9 B12 104.6(7) . . . . ?
I8 B8 B12 B7 113.2(6) . . . . ?
I8 B8 B12 B10 -144.4(6) . . . . ?
I8 B8 B12 B9 -108.5(6) . . . . ?
I8 B8 B12 B11 151.1(6) . . . . ?
Co3 C1 C2 B7 -53.6(5) . . . . ?
Co3 C1 C2 B11 -123.1(7) . . . . ?
Co3 C1 C2 B6 -161.0(6) . . . . ?
Co3 C1 B4 B8 53.8(4) . . . . ?
Co3 C1 B4 B5 155.9(5) . . . . ?
Co3 C1 B4 B9 115.7(5) . . . . ?
Co3 C1 B5 B4 -28.1(6) . . . . ?
Co3 C1 B5 B10 75.6(8) . . . . ?
Co3 C1 B5 B9 13.3(9) . . . . ?
Co3 C1 B5 B6 115.3(7) . . . . ?
Co3 C1 B6 C2 21.4(6) . . . . ?
Co3 C1 B6 B10 -76.7(8) . . . . ?
Co3 C1 B6 B5 -116.9(7) . . . . ?
Co3 C1 B6 B11 -13.8(10) . . . . ?
Co3 C2 B7 B8 -52.9(5) . . . . ?
Co3 C2 B7 B12 -115.2(6) . . . . ?
Co3 C2 B7 B11 -154.5(6) . . . . ?
Co3 C2 B11 B7 30.5(7) . . . . ?
Co3 C2 B11 B10 -71.8(9) . . . . ?
Co3 C2 B11 B12 -9.5(9) . . . . ?
Co3 C2 B11 B6 -112.5(8) . . . . ?
Co3 C2 B6 C1 -21.1(6) . . . . ?
Co3 C2 B6 B10 77.2(8) . . . . ?
Co3 C2 B6 B5 14.6(10) . . . . ?
Co3 C2 B6 B11 117.9(8) . . . . ?
Co3 B4 B8 I8 -107.5(6) . . . . ?
Co3 B4 B8 B7 48.6(5) . . . . ?
Co3 B4 B8 B9 148.7(6) . . . . ?
Co3 B4 B8 B12 111.4(6) . . . . ?
Co3 B4 B5 C1 23.9(5) . . . . ?
Co3 B4 B5 B10 -71.7(8) . . . . ?
Co3 B4 B5 B9 -108.7(6) . . . . ?
Co3 B4 B5 B6 -8.7(9) . . . . ?
Co3 B4 B9 B8 -32.7(6) . . . . ?
Co3 B4 B9 B10 68.1(8) . . . . ?
Co3 B4 B9 B5 105.6(7) . . . . ?
Co3 B4 B9 B12 4.9(9) . . . . ?
Co3 B8 B7 C2 51.1(5) . . . . ?
Co3 B8 B7 B12 148.6(6) . . . . ?
Co3 B8 B7 B11 112.0(6) . . . . ?
Co3 B8 B9 B4 31.5(6) . . . . ?
Co3 B8 B9 B10 -71.0(8) . . . . ?
Co3 B8 B9 B5 -6.2(9) . . . . ?
Co3 B8 B9 B12 -106.6(7) . . . . ?
Co3 B8 B12 B7 -31.6(5) . . . . ?
Co3 B8 B12 B10 70.8(8) . . . . ?
Co3 B8 B12 B9 106.7(6) . . . . ?
Co3 B8 B12 B11 6.3(8) . . . . ?
Co3 B7 B12 B8 32.7(6) . . . . ?
Co3 B7 B12 B10 -68.3(9) . . . . ?
Co3 B7 B12 B9 -4.6(10) . . . . ?
Co3 B7 B12 B11 -105.5(7) . . . . ?
Co3 B7 B11 C2 -25.4(6) . . . . ?
Co3 B7 B11 B10 71.9(9) . . . . ?
Co3 B7 B11 B12 108.6(7) . . . . ?
Co3 B7 B11 B6 8.0(10) . . . . ?
C1 C2 B7 Co3 51.8(5) . . . . ?
C1 C2 B7 B8 -1.1(8) . . . . ?
C1 C2 B7 B12 -63.4(8) . . . . ?
C1 C2 B7 B11 -102.7(7) . . . . ?
C1 C2 B11 B7 105.4(7) . . . . ?
C1 C2 B11 B10 3.0(10) . . . . ?
C1 C2 B11 B12 65.3(8) . . . . ?
C1 C2 B11 B6 -37.7(7) . . . . ?
C1 C2 B6 B10 98.2(7) . . . . ?
C1 C2 B6 B5 35.6(6) . . . . ?
C1 C2 B6 B11 139.0(7) . . . . ?
C1 B4 B8 I8 -159.0(5) . . . . ?
C1 B4 B8 Co3 -51.6(4) . . . . ?
C1 B4 B8 B7 -3.0(7) . . . . ?
C1 B4 B8 B9 97.1(7) . . . . ?
C1 B4 B8 B12 59.9(7) . . . . ?
C1 B4 B5 B10 -95.6(7) . . . . ?
C1 B4 B5 B9 -132.6(6) . . . . ?
C1 B4 B5 B6 -32.6(6) . . . . ?
C1 B4 B9 B8 -98.4(6) . . . . ?
C1 B4 B9 B10 2.4(8) . . . . ?
C1 B4 B9 B5 39.9(5) . . . . ?
C1 B4 B9 B12 -60.8(8) . . . . ?
C1 B5 B9 B4 -40.5(6) . . . . ?
C1 B5 B9 B8 -3.0(8) . . . . ?
C1 B5 B9 B10 98.5(7) . . . . ?
C1 B5 B9 B12 60.8(8) . . . . ?
C1 B5 B6 C2 -35.0(6) . . . . ?
C1 B5 B6 B10 -134.0(7) . . . . ?
C1 B5 B6 B11 -95.7(7) . . . . ?
C2 C1 B4 Co3 -51.4(5) . . . . ?
C2 C1 B4 B8 2.4(8) . . . . ?
C2 C1 B4 B5 104.6(7) . . . . ?
C2 C1 B4 B9 64.3(7) . . . . ?
C2 C1 B5 B4 -103.9(7) . . . . ?
C2 C1 B5 B10 -0.2(9) . . . . ?
C2 C1 B5 B9 -62.6(8) . . . . ?
C2 C1 B5 B6 39.4(7) . . . . ?
C2 C1 B6 B10 -98.1(7) . . . . ?
C2 C1 B6 B5 -138.3(7) . . . . ?
C2 C1 B6 B11 -35.1(6) . . . . ?
C2 B7 B12 B8 99.2(6) . . . . ?
C2 B7 B12 B10 -1.8(9) . . . . ?
C2 B7 B12 B9 61.9(8) . . . . ?
C2 B7 B12 B11 -39.1(6) . . . . ?
C2 B7 B11 B10 97.3(8) . . . . ?
C2 B7 B11 B12 134.0(7) . . . . ?
C2 B7 B11 B6 33.5(7) . . . . ?
C2 B11 B6 C1 34.6(6) . . . . ?
C2 B11 B6 B10 133.6(7) . . . . ?
C2 B11 B6 B5 95.4(7) . . . . ?
B4 C1 C2 Co3 52.7(5) . . . . ?
B4 C1 C2 B7 -0.8(8) . . . . ?
B4 C1 C2 B11 -70.3(8) . . . . ?
B4 C1 C2 B6 -108.2(7) . . . . ?
B4 C1 B5 B10 103.7(7) . . . . ?
B4 C1 B5 B9 41.4(6) . . . . ?
B4 C1 B5 B6 143.4(7) . . . . ?
B4 C1 B6 C2 102.3(7) . . . . ?
B4 C1 B6 B10 4.2(9) . . . . ?
B4 C1 B6 B5 -36.1(6) . . . . ?
B4 C1 B6 B11 67.1(8) . . . . ?
B4 B8 B7 Co3 -48.5(5) . . . . ?
B4 B8 B7 C2 2.6(8) . . . . ?
B4 B8 B7 B12 100.1(7) . . . . ?
B4 B8 B7 B11 63.5(8) . . . . ?
B4 B8 B9 B10 -102.5(7) . . . . ?
B4 B8 B9 B5 -37.7(6) . . . . ?
B4 B8 B9 B12 -138.1(7) . . . . ?
B4 B8 B12 B7 -101.1(7) . . . . ?
B4 B8 B12 B10 1.3(9) . . . . ?
B4 B8 B12 B9 37.2(6) . . . . ?
B4 B8 B12 B11 -63.2(8) . . . . ?
B4 B5 B9 B8 37.6(6) . . . . ?
B4 B5 B9 B10 139.0(7) . . . . ?
B4 B5 B9 B12 101.3(7) . . . . ?
B4 B5 B6 C1 32.6(6) . . . . ?
B4 B5 B6 C2 -2.5(9) . . . . ?
B4 B5 B6 B10 -101.5(7) . . . . ?
B4 B5 B6 B11 -63.1(8) . . . . ?
B4 B9 B12 B8 -37.6(6) . . . . ?
B4 B9 B12 B7 -0.2(10) . . . . ?
B4 B9 B12 B10 102.5(8) . . . . ?
B4 B9 B12 B11 64.3(8) . . . . ?
B8 B4 B5 C1 95.5(6) . . . . ?
B8 B4 B5 B10 -0.2(9) . . . . ?
B8 B4 B5 B9 -37.1(6) . . . . ?
B8 B4 B5 B6 62.9(8) . . . . ?
B8 B4 B9 B10 100.8(7) . . . . ?
B8 B4 B9 B5 138.3(7) . . . . ?
B8 B4 B9 B12 37.6(7) . . . . ?
B8 B7 B12 B10 -101.0(7) . . . . ?
B8 B7 B12 B9 -37.3(7) . . . . ?
B8 B7 B12 B11 -138.3(7) . . . . ?
B8 B7 B11 C2 -96.8(7) . . . . ?
B8 B7 B11 B10 0.5(9) . . . . ?
B8 B7 B11 B12 37.2(6) . . . . ?
B8 B7 B11 B6 -63.3(9) . . . . ?
B8 B9 B12 B7 37.5(6) . . . . ?
B8 B9 B12 B10 140.1(7) . . . . ?
B8 B9 B12 B11 101.9(7) . . . . ?
B8 B12 B11 C2 1.0(8) . . . . ?
B8 B12 B11 B7 -37.7(6) . . . . ?
B8 B12 B11 B10 101.5(7) . . . . ?
B8 B12 B11 B6 64.0(8) . . . . ?
B7 C2 B11 B10 -102.3(8) . . . . ?
B7 C2 B11 B12 -40.1(6) . . . . ?
B7 C2 B11 B6 -143.1(7) . . . . ?
B7 C2 B6 C1 -102.3(7) . . . . ?
B7 C2 B6 B10 -4.0(9) . . . . ?
B7 C2 B6 B5 -66.6(8) . . . . ?
B7 C2 B6 B11 36.7(7) . . . . ?
B7 B8 B9 B4 101.1(7) . . . . ?
B7 B8 B9 B10 -1.4(8) . . . . ?
B7 B8 B9 B5 63.4(8) . . . . ?
B7 B8 B9 B12 -37.0(6) . . . . ?
B7 B8 B12 B10 102.4(8) . . . . ?
B7 B8 B12 B9 138.3(7) . . . . ?
B7 B8 B12 B11 37.9(6) . . . . ?
B7 B12 B11 C2 38.6(6) . . . . ?
B7 B12 B11 B10 139.2(7) . . . . ?
B7 B12 B11 B6 101.7(7) . . . . ?
B7 B11 B6 C1 2.3(9) . . . . ?
B7 B11 B6 C2 -32.3(6) . . . . ?
B7 B11 B6 B10 101.3(8) . . . . ?
B7 B11 B6 B5 63.1(9) . . . . ?
B10 B5 B9 B4 -139.0(7) . . . . ?
B10 B5 B9 B8 -101.5(7) . . . . ?
B10 B5 B9 B12 -37.7(6) . . . . ?
B10 B5 B6 C1 134.0(7) . . . . ?
B10 B5 B6 C2 99.0(7) . . . . ?
B10 B5 B6 B11 38.3(6) . . . . ?
B10 B9 B12 B8 -140.1(7) . . . . ?
B10 B9 B12 B7 -102.7(8) . . . . ?
B10 B9 B12 B11 -38.3(6) . . . . ?
B10 B12 B11 C2 -100.5(7) . . . . ?
B10 B12 B11 B7 -139.2(7) . . . . ?
B10 B12 B11 B6 -37.5(6) . . . . ?
B10 B11 B6 C1 -99.0(7) . . . . ?
B10 B11 B6 C2 -133.6(7) . . . . ?
B10 B11 B6 B5 -38.2(6) . . . . ?
B5 C1 C2 Co3 121.2(6) . . . . ?
B5 C1 C2 B7 67.7(8) . . . . ?
B5 C1 C2 B11 -1.8(9) . . . . ?
B5 C1 C2 B6 -39.7(7) . . . . ?
B5 C1 B4 Co3 -155.9(5) . . . . ?
B5 C1 B4 B8 -102.2(6) . . . . ?
B5 C1 B4 B9 -40.2(6) . . . . ?
B5 C1 B6 C2 138.3(7) . . . . ?
B5 C1 B6 B10 40.3(6) . . . . ?
B5 C1 B6 B11 103.2(8) . . . . ?
B5 B4 B8 I8 140.4(6) . . . . ?
B5 B4 B8 Co3 -112.1(6) . . . . ?
B5 B4 B8 B7 -63.6(7) . . . . ?
B5 B4 B8 B9 36.6(6) . . . . ?
B5 B4 B8 B12 -0.7(8) . . . . ?
B5 B4 B9 B8 -138.3(7) . . . . ?
B5 B4 B9 B10 -37.5(6) . . . . ?
B5 B4 B9 B12 -100.7(8) . . . . ?
B5 B10 B9 B4 37.4(6) . . . . ?
B5 B10 B9 B8 101.6(7) . . . . ?
B5 B10 B9 B12 137.5(7) . . . . ?
B5 B10 B12 B8 -1.4(9) . . . . ?
B5 B10 B12 B7 62.9(9) . . . . ?
B5 B10 B12 B9 -37.3(6) . . . . ?
B5 B10 B12 B11 100.2(7) . . . . ?
B5 B10 B11 C2 -3.1(10) . . . . ?
B5 B10 B11 B7 -63.4(9) . . . . ?
B5 B10 B11 B12 -100.3(8) . . . . ?
B5 B10 B11 B6 37.8(7) . . . . ?
B5 B10 B6 C1 -39.2(6) . . . . ?
B5 B10 B6 C2 -98.1(7) . . . . ?
B5 B10 B6 B11 -137.6(7) . . . . ?
B5 B9 B12 B8 -101.8(7) . . . . ?
B5 B9 B12 B7 -64.3(8) . . . . ?
B5 B9 B12 B10 38.4(6) . . . . ?
B5 B9 B12 B11 0.1(8) . . . . ?
B9 B4 B8 I8 103.8(7) . . . . ?
B9 B4 B8 Co3 -148.7(6) . . . . ?
B9 B4 B8 B7 -100.2(7) . . . . ?
B9 B4 B8 B12 -37.3(6) . . . . ?
B9 B4 B5 C1 132.6(6) . . . . ?
B9 B4 B5 B10 37.0(6) . . . . ?
B9 B4 B5 B6 100.0(7) . . . . ?
B9 B8 B7 Co3 -111.5(6) . . . . ?
B9 B8 B7 C2 -60.4(7) . . . . ?
B9 B8 B7 B12 37.1(6) . . . . ?
B9 B8 B7 B11 0.5(8) . . . . ?
B9 B8 B12 B7 -138.3(7) . . . . ?
B9 B8 B12 B10 -35.9(7) . . . . ?
B9 B8 B12 B11 -100.3(7) . . . . ?
B9 B10 B5 C1 -98.5(7) . . . . ?
B9 B10 B5 B4 -37.1(6) . . . . ?
B9 B10 B5 B6 -138.0(7) . . . . ?
B9 B10 B12 B8 35.9(6) . . . . ?
B9 B10 B12 B7 100.1(7) . . . . ?
B9 B10 B12 B11 137.5(7) . . . . ?
B9 B10 B11 C2 59.0(9) . . . . ?
B9 B10 B11 B7 -1.4(10) . . . . ?
B9 B10 B11 B12 -38.2(7) . . . . ?
B9 B10 B11 B6 99.9(8) . . . . ?
B9 B10 B6 C1 -2.3(9) . . . . ?
B9 B10 B6 C2 -61.2(8) . . . . ?
B9 B10 B6 B5 36.9(6) . . . . ?
B9 B10 B6 B11 -100.7(7) . . . . ?
B9 B5 B6 C1 96.5(7) . . . . ?
B9 B5 B6 C2 61.5(8) . . . . ?
B9 B5 B6 B10 -37.5(6) . . . . ?
B9 B5 B6 B11 0.8(9) . . . . ?
B9 B12 B11 C2 -62.6(8) . . . . ?
B9 B12 B11 B7 -101.2(7) . . . . ?
B9 B12 B11 B10 37.9(6) . . . . ?
B9 B12 B11 B6 0.4(9) . . . . ?
B12 B8 B7 Co3 -148.6(6) . . . . ?
B12 B8 B7 C2 -97.5(7) . . . . ?
B12 B8 B7 B11 -36.6(6) . . . . ?
B12 B8 B9 B4 138.1(7) . . . . ?
B12 B8 B9 B10 35.6(7) . . . . ?
B12 B8 B9 B5 100.4(8) . . . . ?
B12 B7 B11 C2 -134.0(7) . . . . ?
B12 B7 B11 B10 -36.7(7) . . . . ?
B12 B7 B11 B6 -100.5(8) . . . . ?
B12 B10 B5 C1 -60.5(9) . . . . ?
B12 B10 B5 B4 1.0(9) . . . . ?
B12 B10 B5 B9 38.1(7) . . . . ?
B12 B10 B5 B6 -99.9(8) . . . . ?
B12 B10 B9 B4 -100.1(7) . . . . ?
B12 B10 B9 B8 -35.9(6) . . . . ?
B12 B10 B9 B5 -137.5(7) . . . . ?
B12 B10 B11 C2 97.1(7) . . . . ?
B12 B10 B11 B7 36.8(7) . . . . ?
B12 B10 B11 B6 138.1(7) . . . . ?
B12 B10 B6 C1 61.5(8) . . . . ?
B12 B10 B6 C2 2.5(9) . . . . ?
B12 B10 B6 B5 100.6(7) . . . . ?
B12 B10 B6 B11 -36.9(7) . . . . ?
B12 B11 B6 C1 -61.6(8) . . . . ?
B12 B11 B6 C2 -96.1(7) . . . . ?
B12 B11 B6 B10 37.5(6) . . . . ?
B12 B11 B6 B5 -0.8(9) . . . . ?
B11 C2 B7 Co3 154.5(6) . . . . ?
B11 C2 B7 B8 101.5(7) . . . . ?
B11 C2 B7 B12 39.3(6) . . . . ?
B11 C2 B6 C1 -139.0(7) . . . . ?
B11 C2 B6 B10 -40.7(7) . . . . ?
B11 C2 B6 B5 -103.3(8) . . . . ?
B11 B7 B12 B8 138.3(7) . . . . ?
B11 B7 B12 B10 37.2(7) . . . . ?
B11 B7 B12 B9 100.9(8) . . . . ?
B11 B10 B5 C1 2.1(9) . . . . ?
B11 B10 B5 B4 63.5(9) . . . . ?
B11 B10 B5 B9 100.6(8) . . . . ?
B11 B10 B5 B6 -37.4(7) . . . . ?
B11 B10 B9 B4 -62.5(9) . . . . ?
B11 B10 B9 B8 1.7(9) . . . . ?
B11 B10 B9 B5 -99.9(7) . . . . ?
B11 B10 B9 B12 37.6(7) . . . . ?
B11 B10 B12 B8 -101.6(7) . . . . ?
B11 B10 B12 B7 -37.3(7) . . . . ?
B11 B10 B12 B9 -137.5(7) . . . . ?
B11 B10 B6 C1 98.4(7) . . . . ?
B11 B10 B6 C2 39.5(6) . . . . ?
B11 B10 B6 B5 137.6(7) . . . . ?
B6 C1 C2 Co3 161.0(6) . . . . ?
B6 C1 C2 B7 107.4(7) . . . . ?
B6 C1 C2 B11 37.9(7) . . . . ?
B6 C1 B4 Co3 -119.9(6) . . . . ?
B6 C1 B4 B8 -66.1(7) . . . . ?
B6 C1 B4 B5 36.1(7) . . . . ?
B6 C1 B4 B9 -4.2(8) . . . . ?
B6 C1 B5 B4 -143.4(7) . . . . ?
B6 C1 B5 B10 -39.6(7) . . . . ?
B6 C1 B5 B9 -102.0(7) . . . . ?
B6 C2 B7 Co3 118.8(6) . . . . ?
B6 C2 B7 B8 65.9(8) . . . . ?
B6 C2 B7 B12 3.7(9) . . . . ?
B6 C2 B7 B11 -35.6(7) . . . . ?
B6 C2 B11 B7 143.1(7) . . . . ?
B6 C2 B11 B10 40.7(7) . . . . ?
B6 C2 B11 B12 103.0(7) . . . . ?
B6 B10 B5 C1 39.4(6) . . . . ?
B6 B10 B5 B4 100.9(7) . . . . ?
B6 B10 B5 B9 138.0(7) . . . . ?
B6 B10 B9 B4 -0.1(9) . . . . ?
B6 B10 B9 B8 64.1(8) . . . . ?
B6 B10 B9 B5 -37.5(6) . . . . ?
B6 B10 B9 B12 100.0(7) . . . . ?
B6 B10 B12 B8 -64.7(9) . . . . ?
B6 B10 B12 B7 -0.5(10) . . . . ?
B6 B10 B12 B9 -100.6(7) . . . . ?
B6 B10 B12 B11 36.9(7) . . . . ?
B6 B10 B11 C2 -40.9(7) . . . . ?
B6 B10 B11 B7 -101.2(8) . . . . ?
B6 B10 B11 B12 -138.1(7) . . . . ?
B6 B5 B9 B4 -101.9(7) . . . . ?
B6 B5 B9 B8 -64.3(8) . . . . ?
B6 B5 B9 B10 37.1(6) . . . . ?
B6 B5 B9 B12 -0.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.891
####################################################################### 
# 
# 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_CsCoD_295K
_database_code_depnum_ccdc_archive 'CCDC 2298170'
loop_
_audit_author_name
_audit_author_address
'Dawid Drozdowski'
;Institute of Low Temperature and Structure Research Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs, C4 H22 B18 Co'
_chemical_formula_sum            'C4 H22 B18 Co Cs'
_chemical_formula_weight         456.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Co1 B18 C4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.963(3)
_cell_length_b                   12.215(4)
_cell_length_c                   21.505(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.49(3)
_cell_angle_gamma                90
_cell_volume                     1809.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21816
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.8700
_cell_measurement_theta_min      2.9620
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.554
_exptl_absorpt_coefficient_mu    2.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50568
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  93.00   1.00   20.00    --   13.31  37.00 -30.00  111
  2  ω    -44.00  98.00   1.00   20.00    --   13.31  19.00-120.00  142
  3  ω    -39.00  49.00   1.00   20.00    --   13.31 -77.00  60.00   88
  4  ω    -20.00  29.00   1.00   20.00    --  -14.40 -99.00 -60.00   49
  5  ω    -50.00  39.00   1.00   20.00    --  -14.40  77.00 -60.00   89
  6  ω    -39.00  49.00   1.00   20.00    --   13.31 -77.00-180.00   88
  7  ω    -18.00  93.00   1.00   20.00    --   13.31  37.00  90.00  111
  8  ω    -20.00  56.00   1.00   20.00    --   13.31 -99.00 -90.00   76
  9  ω    -20.00  29.00   1.00   20.00    --  -14.40 -99.00 120.00   49
 10  ω    -39.00  22.00   1.00   20.00    --  -14.40 -77.00   0.00   61
 11  ω    -20.00  56.00   1.00   20.00    --   13.31 -99.00 150.00   76
 12  ω    -23.00  39.00   1.00   20.00    --   13.31  77.00  30.00   62
 13  ω    -69.00   3.00   1.00   20.00    --  -14.40 121.00-168.00   72
 14  ω    -50.00  15.00   1.00   20.00    --  -14.40  77.00 150.00   65
 15  ω    -90.00 -18.00   1.00   20.00    --  -14.40 151.00  -8.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0183679000
_diffrn_orient_matrix_UB_12      -0.0498306000
_diffrn_orient_matrix_UB_13      0.0167520000
_diffrn_orient_matrix_UB_21      0.0098882000
_diffrn_orient_matrix_UB_22      0.0291542000
_diffrn_orient_matrix_UB_23      0.0288188000
_diffrn_orient_matrix_UB_31      -0.1008715000
_diffrn_orient_matrix_UB_32      -0.0062183000
_diffrn_orient_matrix_UB_33      0.0008487000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3274
_reflns_number_total             3695
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+1.6482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Boron cage BH refined with riding coordinates:
 C1(H1), C2'(H2'), C2(H2), C1'(H1'), B4(H4), B8(H8), B7(H7), B8'(H8'),
 B7'(H7'), B6(H6), B4'(H4'), B9'(H9'), B5(H5), B12(H12), B10(H10), B12'(H12'),
 B9(H9), B10'(H10'), B11(H11), B5'(H5'), B11'(H11'), B6'(H6')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1 Cs 0.90701(3) 0.29826(2) 0.62081(2) 0.04600(7) Uani 1 1 d . . . . .
Co3 Co 0.69135(4) 0.67532(2) 0.64187(2) 0.02259(7) Uani 1 1 d . . . . .
C1 C 0.4541(3) 0.61297(18) 0.67641(11) 0.0284(5) Uani 1 1 d . . . . .
H1 H 0.326721 0.627141 0.640515 0.034 Uiso 1 1 calc R U . . .
C2' C 0.7678(3) 0.82922(18) 0.61726(11) 0.0295(5) Uani 1 1 d . . . . .
H2' H 0.772380 0.881168 0.659231 0.035 Uiso 1 1 calc R U . . .
C2 C 0.5574(3) 0.71231(18) 0.71822(11) 0.0275(5) Uani 1 1 d . . . . .
H2 H 0.502734 0.796651 0.711718 0.033 Uiso 1 1 calc R U . . .
C1' C 0.5630(3) 0.78840(19) 0.57831(11) 0.0320(5) Uani 1 1 d . . . . .
H1' H 0.423185 0.810997 0.592769 0.038 Uiso 1 1 calc R U . . .
B4 B 0.8005(4) 0.6921(2) 0.73711(12) 0.0265(5) Uani 1 1 d . . . . .
H4 H 0.911097 0.756895 0.744696 0.032 Uiso 1 1 calc R U . . .
B8 B 0.8468(3) 0.5613(2) 0.70339(12) 0.0261(5) Uani 1 1 d . . . . .
H8 H 0.987088 0.538092 0.689498 0.031 Uiso 1 1 calc R U . . .
B7 B 0.6158(3) 0.5151(2) 0.66238(13) 0.0281(5) Uani 1 1 d . . . . .
H7 H 0.603266 0.462346 0.620528 0.034 Uiso 1 1 calc R U . . .
B8' B 0.8344(4) 0.6248(2) 0.56654(12) 0.0287(5) Uani 1 1 d . . . . .
H8' H 0.884836 0.539430 0.570376 0.034 Uiso 1 1 calc R U . . .
B7' B 0.9472(4) 0.7350(2) 0.61535(12) 0.0285(5) Uani 1 1 d . . . . .
H7' H 1.071898 0.721604 0.652357 0.034 Uiso 1 1 calc R U . . .
B6 B 0.7042(4) 0.4640(2) 0.73871(13) 0.0312(6) Uani 1 1 d . . . . .
H6 H 0.753521 0.378696 0.745511 0.037 Uiso 1 1 calc R U . . .
B4' B 0.5825(4) 0.6625(2) 0.54568(13) 0.0321(6) Uani 1 1 d . . . . .
H4' H 0.465864 0.601249 0.536754 0.039 Uiso 1 1 calc R U . . .
B9' B 0.7474(4) 0.6843(2) 0.49119(13) 0.0357(6) Uani 1 1 d . . . . .
H9' H 0.739686 0.635341 0.447976 0.043 Uiso 1 1 calc R U . . .
B5 B 0.8195(4) 0.5733(2) 0.78509(13) 0.0313(6) Uani 1 1 d . . . . .
H5 H 0.944020 0.560346 0.822219 0.038 Uiso 1 1 calc R U . . .
B12 B 0.4136(4) 0.6239(2) 0.75378(14) 0.0342(6) Uani 1 1 d . . . . .
H12 H 0.274454 0.644803 0.769258 0.041 Uiso 1 1 calc R U . . .
B10 B 0.5799(4) 0.5306(2) 0.79484(14) 0.0351(6) Uani 1 1 d . . . . .
H10 H 0.550627 0.489174 0.837872 0.042 Uiso 1 1 calc R U . . .
B12' B 0.9719(4) 0.7286(2) 0.53456(13) 0.0334(6) Uani 1 1 d . . . . .
H12' H 1.112325 0.708343 0.519762 0.040 Uiso 1 1 calc R U . . .
B9 B 0.6370(4) 0.6722(2) 0.79314(13) 0.0327(6) Uani 1 1 d . . . . .
H9 H 0.641979 0.724886 0.834841 0.039 Uiso 1 1 calc R U . . .
B10' B 0.8115(4) 0.8258(2) 0.49210(14) 0.0384(6) Uani 1 1 d . . . . .
H10' H 0.846731 0.867565 0.449883 0.046 Uiso 1 1 calc R U . . .
B11 B 0.4544(4) 0.4967(2) 0.71955(15) 0.0342(6) Uani 1 1 d . . . . .
H11 H 0.339679 0.434050 0.713141 0.041 Uiso 1 1 calc R U . . .
B5' B 0.5716(4) 0.7861(3) 0.50000(14) 0.0393(7) Uani 1 1 d . . . . .
H5' H 0.447678 0.803365 0.463331 0.047 Uiso 1 1 calc R U . . .
B11' B 0.9320(4) 0.8572(2) 0.56884(13) 0.0355(6) Uani 1 1 d . . . . .
H11' H 1.044537 0.920895 0.577190 0.043 Uiso 1 1 calc R U . . .
B6' B 0.6855(4) 0.8929(2) 0.54694(14) 0.0390(7) Uani 1 1 d . . . . .
H6' H 0.636843 0.978538 0.541455 0.047 Uiso 1 1 calc R 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
Co3 C1 2.055(2) . ?
Co3 C2' 2.045(2) . ?
Co3 C2 2.055(2) . ?
Co3 C1' 2.053(2) . ?
Co3 B4 2.087(3) . ?
Co3 B8 2.107(2) . ?
Co3 B7 2.090(3) . ?
Co3 B8' 2.115(3) . ?
Co3 B7' 2.081(3) . ?
Co3 B4' 2.101(3) . ?
C1 H1 1.1000 . ?
C1 C2 1.615(3) . ?
C1 B7 1.700(3) . ?
C1 B12 1.733(4) . ?
C1 B11 1.696(4) . ?
C2' H2' 1.1000 . ?
C2' C1' 1.622(3) . ?
C2' B7' 1.704(3) . ?
C2' B11' 1.691(4) . ?
C2' B6' 1.722(4) . ?
C2 H2 1.1000 . ?
C2 B4 1.700(3) . ?
C2 B12 1.726(3) . ?
C2 B9 1.697(4) . ?
C1' H1' 1.1000 . ?
C1' B4' 1.704(4) . ?
C1' B5' 1.694(4) . ?
C1' B6' 1.727(4) . ?
B4 H4 1.1000 . ?
B4 B8 1.803(4) . ?
B4 B5 1.774(4) . ?
B4 B9 1.792(4) . ?
B8 H8 1.1000 . ?
B8 B7 1.807(4) . ?
B8 B6 1.789(4) . ?
B8 B5 1.801(4) . ?
B7 H7 1.1000 . ?
B7 B6 1.779(4) . ?
B7 B11 1.798(4) . ?
B8' H8' 1.1000 . ?
B8' B7' 1.813(4) . ?
B8' B4' 1.805(4) . ?
B8' B9' 1.798(4) . ?
B8' B12' 1.787(4) . ?
B7' H7' 1.1000 . ?
B7' B12' 1.773(4) . ?
B7' B11' 1.792(4) . ?
B6 H6 1.1000 . ?
B6 B5 1.785(4) . ?
B6 B10 1.782(4) . ?
B6 B11 1.772(4) . ?
B4' H4' 1.1000 . ?
B4' B9' 1.778(4) . ?
B4' B5' 1.796(4) . ?
B9' H9' 1.1000 . ?
B9' B12' 1.782(4) . ?
B9' B10' 1.784(4) . ?
B9' B5' 1.774(4) . ?
B5 H5 1.1000 . ?
B5 B10 1.789(4) . ?
B5 B9 1.781(4) . ?
B12 H12 1.1000 . ?
B12 B10 1.766(4) . ?
B12 B9 1.759(4) . ?
B12 B11 1.761(4) . ?
B10 H10 1.1000 . ?
B10 B9 1.776(4) . ?
B10 B11 1.772(4) . ?
B12' H12' 1.1000 . ?
B12' B10' 1.786(4) . ?
B12' B11' 1.775(4) . ?
B9 H9 1.1000 . ?
B10' H10' 1.1000 . ?
B10' B5' 1.772(4) . ?
B10' B11' 1.779(4) . ?
B10' B6' 1.771(4) . ?
B11 H11 1.1000 . ?
B5' H5' 1.1000 . ?
B5' B6' 1.765(4) . ?
B11' H11' 1.1000 . ?
B11' B6' 1.766(4) . ?
B6' H6' 1.1000 . ?

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
C1 Co3 B4 82.95(10) . . ?
C1 Co3 B8 83.92(10) . . ?
C1 Co3 B7 48.40(9) . . ?
C1 Co3 B8' 131.56(10) . . ?
C1 Co3 B7' 174.44(10) . . ?
C1 Co3 B4' 97.80(11) . . ?
C2' Co3 C1 133.48(9) . . ?
C2' Co3 C2 99.84(9) . . ?
C2' Co3 C1' 46.64(9) . . ?
C2' Co3 B4 95.34(10) . . ?
C2' Co3 B8 129.87(10) . . ?
C2' Co3 B7 176.98(10) . . ?
C2' Co3 B8' 84.24(10) . . ?
C2' Co3 B7' 48.77(10) . . ?
C2' Co3 B4' 83.30(10) . . ?
C2 Co3 C1 46.27(9) . . ?
C2 Co3 B4 48.45(10) . . ?
C2 Co3 B8 83.99(10) . . ?
C2 Co3 B7 83.06(10) . . ?
C2 Co3 B8' 175.44(10) . . ?
C2 Co3 B7' 130.54(10) . . ?
C2 Co3 B4' 131.50(10) . . ?
C1' Co3 C1 101.29(10) . . ?
C1' Co3 C2 100.35(9) . . ?
C1' Co3 B4 130.34(10) . . ?
C1' Co3 B8 174.68(10) . . ?
C1' Co3 B7 132.22(10) . . ?
C1' Co3 B8' 83.92(10) . . ?
C1' Co3 B7' 83.57(10) . . ?
C1' Co3 B4' 48.41(10) . . ?
B4 Co3 B8 50.91(10) . . ?
B4 Co3 B7 87.20(10) . . ?
B4 Co3 B8' 129.49(10) . . ?
B4 Co3 B4' 178.62(11) . . ?
B8 Co3 B8' 91.83(10) . . ?
B7 Co3 B8 51.00(10) . . ?
B7 Co3 B8' 92.88(10) . . ?
B7 Co3 B4' 94.16(11) . . ?
B7' Co3 B4 91.85(10) . . ?
B7' Co3 B8 91.28(10) . . ?
B7' Co3 B7 129.64(10) . . ?
B7' Co3 B8' 51.18(11) . . ?
B7' Co3 B4' 87.44(11) . . ?
B4' Co3 B8 130.27(11) . . ?
B4' Co3 B8' 50.69(10) . . ?
Co3 C1 H1 107.2 . . ?
C2 C1 Co3 66.85(11) . . ?
C2 C1 H1 121.3 . . ?
C2 C1 B7 112.01(17) . . ?
C2 C1 B12 61.95(14) . . ?
C2 C1 B11 111.11(19) . . ?
B7 C1 Co3 66.88(11) . . ?
B7 C1 H1 118.2 . . ?
B7 C1 B12 115.49(19) . . ?
B12 C1 Co3 124.87(15) . . ?
B12 C1 H1 115.7 . . ?
B11 C1 Co3 124.85(15) . . ?
B11 C1 H1 116.8 . . ?
B11 C1 B7 63.93(15) . . ?
B11 C1 B12 61.76(16) . . ?
Co3 C2' H2' 107.2 . . ?
C1' C2' Co3 66.95(11) . . ?
C1' C2' H2' 121.2 . . ?
C1' C2' B7' 111.82(18) . . ?
C1' C2' B11' 111.53(19) . . ?
C1' C2' B6' 62.11(16) . . ?
B7' C2' Co3 66.72(12) . . ?
B7' C2' H2' 118.5 . . ?
B7' C2' B6' 115.75(19) . . ?
B11' C2' Co3 124.81(16) . . ?
B11' C2' H2' 116.6 . . ?
B11' C2' B7' 63.71(16) . . ?
B11' C2' B6' 62.31(16) . . ?
B6' C2' Co3 125.27(16) . . ?
B6' C2' H2' 115.2 . . ?
Co3 C2 H2 107.1 . . ?
C1 C2 Co3 66.88(11) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 B4 111.71(17) . . ?
C1 C2 B12 62.39(15) . . ?
C1 C2 B9 111.59(18) . . ?
B4 C2 Co3 66.76(12) . . ?
B4 C2 H2 118.7 . . ?
B4 C2 B12 115.18(18) . . ?
B12 C2 Co3 125.30(15) . . ?
B12 C2 H2 115.4 . . ?
B9 C2 Co3 124.90(15) . . ?
B9 C2 H2 116.7 . . ?
B9 C2 B4 63.70(15) . . ?
B9 C2 B12 61.85(16) . . ?
Co3 C1' H1' 107.3 . . ?
C2' C1' Co3 66.41(11) . . ?
C2' C1' H1' 121.6 . . ?
C2' C1' B4' 111.89(18) . . ?
C2' C1' B5' 111.2(2) . . ?
C2' C1' B6' 61.78(15) . . ?
B4' C1' Co3 67.28(12) . . ?
B4' C1' H1' 118.1 . . ?
B4' C1' B6' 115.6(2) . . ?
B5' C1' Co3 125.10(16) . . ?
B5' C1' H1' 116.6 . . ?
B5' C1' B4' 63.83(17) . . ?
B5' C1' B6' 62.10(17) . . ?
B6' C1' Co3 124.46(16) . . ?
B6' C1' H1' 115.7 . . ?
Co3 B4 H4 111.2 . . ?
C2 B4 Co3 64.79(12) . . ?
C2 B4 H4 125.6 . . ?
C2 B4 B8 105.30(17) . . ?
C2 B4 B5 104.14(17) . . ?
C2 B4 B9 58.08(14) . . ?
B8 B4 Co3 65.12(12) . . ?
B8 B4 H4 122.3 . . ?
B5 B4 Co3 118.41(16) . . ?
B5 B4 H4 120.8 . . ?
B5 B4 B8 60.46(15) . . ?
B5 B4 B9 59.91(15) . . ?
B9 B4 Co3 118.11(16) . . ?
B9 B4 H4 119.9 . . ?
B9 B4 B8 108.65(18) . . ?
Co3 B8 H8 113.2 . . ?
B4 B8 Co3 63.97(11) . . ?
B4 B8 H8 123.8 . . ?
B4 B8 B7 105.89(17) . . ?
B7 B8 Co3 64.03(11) . . ?
B7 B8 H8 123.3 . . ?
B6 B8 Co3 116.10(15) . . ?
B6 B8 B4 105.93(17) . . ?
B6 B8 H8 121.0 . . ?
B6 B8 B7 59.31(15) . . ?
B6 B8 B5 59.64(15) . . ?
B5 B8 Co3 116.14(15) . . ?
B5 B8 B4 58.98(14) . . ?
B5 B8 H8 120.8 . . ?
B5 B8 B7 106.68(18) . . ?
Co3 B7 H7 111.6 . . ?
C1 B7 Co3 64.72(11) . . ?
C1 B7 B8 105.02(17) . . ?
C1 B7 H7 125.6 . . ?
C1 B7 B6 103.36(18) . . ?
C1 B7 B11 57.95(14) . . ?
B8 B7 Co3 64.98(11) . . ?
B8 B7 H7 122.7 . . ?
B6 B7 Co3 117.37(16) . . ?
B6 B7 B8 59.84(14) . . ?
B6 B7 H7 121.6 . . ?
B6 B7 B11 59.41(15) . . ?
B11 B7 Co3 117.62(16) . . ?
B11 B7 B8 107.85(19) . . ?
B11 B7 H7 120.3 . . ?
Co3 B8' H8' 113.6 . . ?
B7' B8' Co3 63.44(11) . . ?
B7' B8' H8' 123.6 . . ?
B4' B8' Co3 64.27(12) . . ?
B4' B8' H8' 123.3 . . ?
B4' B8' B7' 106.08(18) . . ?
B9' B8' Co3 116.02(16) . . ?
B9' B8' H8' 120.8 . . ?
B9' B8' B7' 106.35(19) . . ?
B9' B8' B4' 59.15(15) . . ?
B12' B8' Co3 115.33(16) . . ?
B12' B8' H8' 121.2 . . ?
B12' B8' B7' 59.01(15) . . ?
B12' B8' B4' 106.26(19) . . ?
B12' B8' B9' 59.62(15) . . ?
Co3 B7' H7' 111.5 . . ?
C2' B7' Co3 64.50(11) . . ?
C2' B7' B8' 104.99(17) . . ?
C2' B7' H7' 125.9 . . ?
C2' B7' B12' 103.34(18) . . ?
C2' B7' B11' 57.80(15) . . ?
B8' B7' Co3 65.38(12) . . ?
B8' B7' H7' 122.5 . . ?
B12' B7' Co3 117.66(16) . . ?
B12' B7' B8' 59.77(15) . . ?
B12' B7' H7' 121.5 . . ?
B12' B7' B11' 59.71(16) . . ?
B11' B7' Co3 117.54(16) . . ?
B11' B7' B8' 108.08(18) . . ?
B11' B7' H7' 120.2 . . ?
B8 B6 H6 120.2 . . ?
B7 B6 B8 60.86(14) . . ?
B7 B6 H6 120.9 . . ?
B7 B6 B5 108.60(18) . . ?
B7 B6 B10 109.17(18) . . ?
B5 B6 B8 60.52(15) . . ?
B5 B6 H6 121.9 . . ?
B10 B6 B8 109.85(18) . . ?
B10 B6 H6 121.0 . . ?
B10 B6 B5 60.21(16) . . ?
B11 B6 B8 109.81(18) . . ?
B11 B6 B7 60.83(15) . . ?
B11 B6 H6 121.4 . . ?
B11 B6 B5 107.85(19) . . ?
B11 B6 B10 59.80(16) . . ?
Co3 B4' H4' 111.8 . . ?
C1' B4' Co3 64.31(12) . . ?
C1' B4' B8' 105.14(18) . . ?
C1' B4' H4' 125.8 . . ?
C1' B4' B9' 103.6(2) . . ?
C1' B4' B5' 57.82(16) . . ?
B8' B4' Co3 65.04(12) . . ?
B8' B4' H4' 122.3 . . ?
B9' B4' Co3 117.60(17) . . ?
B9' B4' B8' 60.22(15) . . ?
B9' B4' H4' 121.3 . . ?
B9' B4' B5' 59.52(16) . . ?
B5' B4' Co3 117.11(17) . . ?
B5' B4' B8' 108.13(19) . . ?
B5' B4' H4' 120.4 . . ?
B8' B9' H9' 120.6 . . ?
B4' B9' B8' 60.63(15) . . ?
B4' B9' H9' 121.3 . . ?
B4' B9' B12' 107.6(2) . . ?
B4' B9' B10' 108.8(2) . . ?
B12' B9' B8' 59.89(15) . . ?
B12' B9' H9' 122.5 . . ?
B12' B9' B10' 60.11(16) . . ?
B10' B9' B8' 109.4(2) . . ?
B10' B9' H9' 121.2 . . ?
B5' B9' B8' 109.4(2) . . ?
B5' B9' B4' 60.75(16) . . ?
B5' B9' H9' 121.5 . . ?
B5' B9' B12' 107.3(2) . . ?
B5' B9' B10' 59.72(17) . . ?
B4 B5 B8 60.56(14) . . ?
B4 B5 B6 107.33(19) . . ?
B4 B5 H5 121.5 . . ?
B4 B5 B10 108.40(19) . . ?
B4 B5 B9 60.56(15) . . ?
B8 B5 H5 120.7 . . ?
B6 B5 B8 59.84(15) . . ?
B6 B5 H5 122.7 . . ?
B6 B5 B10 59.82(15) . . ?
B10 B5 B8 108.98(19) . . ?
B10 B5 H5 121.4 . . ?
B9 B5 B8 109.25(18) . . ?
B9 B5 B6 107.05(19) . . ?
B9 B5 H5 121.6 . . ?
B9 B5 B10 59.67(15) . . ?
C1 B12 H12 125.7 . . ?
C1 B12 B10 104.06(18) . . ?
C1 B12 B9 103.32(18) . . ?
C1 B12 B11 58.09(15) . . ?
C2 B12 C1 55.65(13) . . ?
C2 B12 H12 125.7 . . ?
C2 B12 B10 104.16(18) . . ?
C2 B12 B9 58.26(14) . . ?
C2 B12 B11 103.12(18) . . ?
B10 B12 H12 122.7 . . ?
B9 B12 H12 122.1 . . ?
B9 B12 B10 60.51(16) . . ?
B9 B12 B11 108.15(19) . . ?
B11 B12 H12 122.4 . . ?
B11 B12 B10 60.34(17) . . ?
B6 B10 B5 59.97(15) . . ?
B6 B10 H10 121.9 . . ?
B5 B10 H10 121.6 . . ?
B12 B10 B6 107.7(2) . . ?
B12 B10 B5 107.91(19) . . ?
B12 B10 H10 121.9 . . ?
B12 B10 B9 59.57(16) . . ?
B12 B10 B11 59.69(16) . . ?
B9 B10 B6 107.37(19) . . ?
B9 B10 B5 59.93(15) . . ?
B9 B10 H10 122.4 . . ?
B11 B10 B6 59.83(16) . . ?
B11 B10 B5 107.68(19) . . ?
B11 B10 H10 122.2 . . ?
B11 B10 B9 106.9(2) . . ?
B8' B12' H12' 120.1 . . ?
B7' B12' B8' 61.22(15) . . ?
B7' B12' B9' 108.76(19) . . ?
B7' B12' H12' 120.8 . . ?
B7' B12' B10' 109.1(2) . . ?
B7' B12' B11' 60.67(15) . . ?
B9' B12' B8' 60.49(15) . . ?
B9' B12' H12' 121.9 . . ?
B9' B12' B10' 60.01(16) . . ?
B10' B12' B8' 109.8(2) . . ?
B10' B12' H12' 121.1 . . ?
B11' B12' B8' 110.01(19) . . ?
B11' B12' B9' 107.9(2) . . ?
B11' B12' H12' 121.3 . . ?
B11' B12' B10' 59.96(16) . . ?
C2 B9 B4 58.22(14) . . ?
C2 B9 B5 103.96(19) . . ?
C2 B9 B12 59.89(15) . . ?
C2 B9 B10 105.0(2) . . ?
C2 B9 H9 124.9 . . ?
B4 B9 H9 121.5 . . ?
B5 B9 B4 59.53(15) . . ?
B5 B9 H9 122.6 . . ?
B12 B9 B4 109.03(19) . . ?
B12 B9 B5 108.6(2) . . ?
B12 B9 B10 59.93(16) . . ?
B12 B9 H9 120.5 . . ?
B10 B9 B4 108.16(19) . . ?
B10 B9 B5 60.40(15) . . ?
B10 B9 H9 122.2 . . ?
B9' B10' B12' 59.88(16) . . ?
B9' B10' H10' 121.7 . . ?
B12' B10' H10' 122.1 . . ?
B5' B10' B9' 59.86(17) . . ?
B5' B10' B12' 107.2(2) . . ?
B5' B10' H10' 122.3 . . ?
B5' B10' B11' 107.0(2) . . ?
B11' B10' B9' 107.6(2) . . ?
B11' B10' B12' 59.70(17) . . ?
B11' B10' H10' 122.3 . . ?
B6' B10' B9' 107.9(2) . . ?
B6' B10' B12' 107.5(2) . . ?
B6' B10' H10' 121.9 . . ?
B6' B10' B5' 59.75(17) . . ?
B6' B10' B11' 59.65(17) . . ?
C1 B11 B7 58.12(14) . . ?
C1 B11 B6 103.77(18) . . ?
C1 B11 B12 60.14(15) . . ?
C1 B11 B10 105.34(19) . . ?
C1 B11 H11 124.8 . . ?
B7 B11 H11 121.1 . . ?
B6 B11 B7 59.76(15) . . ?
B6 B11 H11 122.8 . . ?
B12 B11 B7 109.34(19) . . ?
B12 B11 B6 108.4(2) . . ?
B12 B11 B10 59.98(16) . . ?
B12 B11 H11 120.5 . . ?
B10 B11 B7 108.77(19) . . ?
B10 B11 B6 60.37(16) . . ?
B10 B11 H11 121.9 . . ?
C1' B5' B4' 58.35(15) . . ?
C1' B5' B9' 104.12(19) . . ?
C1' B5' B10' 105.2(2) . . ?
C1' B5' H5' 124.8 . . ?
C1' B5' B6' 59.87(16) . . ?
B4' B5' H5' 121.2 . . ?
B9' B5' B4' 59.72(16) . . ?
B9' B5' H5' 122.6 . . ?
B10' B5' B4' 108.6(2) . . ?
B10' B5' B9' 60.42(17) . . ?
B10' B5' H5' 122.0 . . ?
B6' B5' B4' 109.2(2) . . ?
B6' B5' B9' 108.7(2) . . ?
B6' B5' B10' 60.11(17) . . ?
B6' B5' H5' 120.5 . . ?
C2' B11' B7' 58.49(14) . . ?
C2' B11' B12' 103.80(19) . . ?
C2' B11' B10' 105.0(2) . . ?
C2' B11' H11' 124.9 . . ?
C2' B11' B6' 59.70(16) . . ?
B7' B11' H11' 121.1 . . ?
B12' B11' B7' 59.62(16) . . ?
B12' B11' B10' 60.35(16) . . ?
B12' B11' H11' 122.8 . . ?
B10' B11' B7' 108.6(2) . . ?
B10' B11' H11' 122.1 . . ?
B6' B11' B7' 109.3(2) . . ?
B6' B11' B12' 108.3(2) . . ?
B6' B11' B10' 59.95(17) . . ?
B6' B11' H11' 120.6 . . ?
C2' B6' C1' 56.10(14) . . ?
C2' B6' B10' 104.0(2) . . ?
C2' B6' B5' 103.4(2) . . ?
C2' B6' B11' 57.98(15) . . ?
C2' B6' H6' 125.5 . . ?
C1' B6' B10' 103.9(2) . . ?
C1' B6' B5' 58.03(16) . . ?
C1' B6' B11' 103.28(19) . . ?
C1' B6' H6' 125.6 . . ?
B10' B6' H6' 122.9 . . ?
B5' B6' B10' 60.14(17) . . ?
B5' B6' B11' 107.9(2) . . ?
B5' B6' H6' 122.4 . . ?
B11' B6' B10' 60.39(17) . . ?
B11' B6' H6' 122.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co3 C1 C2 B4 -50.82(15) . . . . ?
Co3 C1 C2 B12 -158.79(15) . . . . ?
Co3 C1 C2 B9 -120.01(17) . . . . ?
Co3 C1 B7 B8 52.33(14) . . . . ?
Co3 C1 B7 B6 114.23(16) . . . . ?
Co3 C1 B7 B11 154.25(16) . . . . ?
Co3 C1 B12 C2 23.92(16) . . . . ?
Co3 C1 B12 B10 -73.8(2) . . . . ?
Co3 C1 B12 B9 -11.3(2) . . . . ?
Co3 C1 B12 B11 -114.61(19) . . . . ?
Co3 C1 B11 B7 -29.14(18) . . . . ?
Co3 C1 B11 B6 11.1(3) . . . . ?
Co3 C1 B11 B12 114.6(2) . . . . ?
Co3 C1 B11 B10 73.7(2) . . . . ?
Co3 C2' C1' B4' -50.98(16) . . . . ?
Co3 C2' C1' B5' -120.24(18) . . . . ?
Co3 C2' C1' B6' -159.24(16) . . . . ?
Co3 C2' B7' B8' 52.73(14) . . . . ?
Co3 C2' B7' B12' 114.55(17) . . . . ?
Co3 C2' B7' B11' 154.92(16) . . . . ?
Co3 C2' B11' B7' -28.31(18) . . . . ?
Co3 C2' B11' B12' 12.1(3) . . . . ?
Co3 C2' B11' B10' 74.6(2) . . . . ?
Co3 C2' B11' B6' 115.4(2) . . . . ?
Co3 C2' B6' C1' 23.55(18) . . . . ?
Co3 C2' B6' B10' -73.9(2) . . . . ?
Co3 C2' B6' B5' -11.8(3) . . . . ?
Co3 C2' B6' B11' -114.7(2) . . . . ?
Co3 C2 B4 B8 -52.34(13) . . . . ?
Co3 C2 B4 B5 -115.07(16) . . . . ?
Co3 C2 B4 B9 -155.07(15) . . . . ?
Co3 C2 B12 C1 -24.06(17) . . . . ?
Co3 C2 B12 B10 73.5(2) . . . . ?
Co3 C2 B12 B9 114.6(2) . . . . ?
Co3 C2 B12 B11 11.2(3) . . . . ?
Co3 C2 B9 B4 28.19(17) . . . . ?
Co3 C2 B9 B5 -11.6(2) . . . . ?
Co3 C2 B9 B12 -115.20(19) . . . . ?
Co3 C2 B9 B10 -74.2(2) . . . . ?
Co3 C1' B4' B8' -52.03(14) . . . . ?
Co3 C1' B4' B9' -114.38(17) . . . . ?
Co3 C1' B4' B5' -154.19(16) . . . . ?
Co3 C1' B5' B4' 29.40(19) . . . . ?
Co3 C1' B5' B9' -10.6(3) . . . . ?
Co3 C1' B5' B10' -73.3(2) . . . . ?
Co3 C1' B5' B6' -114.2(2) . . . . ?
Co3 C1' B6' C2' -23.20(18) . . . . ?
Co3 C1' B6' B10' 74.5(2) . . . . ?
Co3 C1' B6' B5' 115.2(2) . . . . ?
Co3 C1' B6' B11' 12.2(3) . . . . ?
Co3 B4 B8 B7 -49.77(14) . . . . ?
Co3 B4 B8 B6 -111.70(16) . . . . ?
Co3 B4 B8 B5 -149.97(15) . . . . ?
Co3 B4 B5 B8 31.08(15) . . . . ?
Co3 B4 B5 B6 -7.6(2) . . . . ?
Co3 B4 B5 B10 -70.8(2) . . . . ?
Co3 B4 B5 B9 -107.79(19) . . . . ?
Co3 B4 B9 C2 -25.62(16) . . . . ?
Co3 B4 B9 B5 108.30(19) . . . . ?
Co3 B4 B9 B12 7.5(2) . . . . ?
Co3 B4 B9 B10 71.1(2) . . . . ?
Co3 B8 B7 C1 -52.18(14) . . . . ?
Co3 B8 B7 B6 -149.11(15) . . . . ?
Co3 B8 B7 B11 -112.78(16) . . . . ?
Co3 B8 B6 B7 30.92(15) . . . . ?
Co3 B8 B6 B5 -106.35(18) . . . . ?
Co3 B8 B6 B10 -70.5(2) . . . . ?
Co3 B8 B6 B11 -6.5(2) . . . . ?
Co3 B8 B5 B4 -30.06(15) . . . . ?
Co3 B8 B5 B6 106.28(17) . . . . ?
Co3 B8 B5 B10 70.8(2) . . . . ?
Co3 B8 B5 B9 7.3(2) . . . . ?
Co3 B7 B6 B8 -31.59(15) . . . . ?
Co3 B7 B6 B5 7.0(2) . . . . ?
Co3 B7 B6 B10 71.0(2) . . . . ?
Co3 B7 B6 B11 107.48(18) . . . . ?
Co3 B7 B11 C1 26.32(16) . . . . ?
Co3 B7 B11 B6 -107.07(19) . . . . ?
Co3 B7 B11 B12 -6.6(3) . . . . ?
Co3 B7 B11 B10 -70.4(2) . . . . ?
Co3 B8' B7' C2' -52.20(13) . . . . ?
Co3 B8' B7' B12' -149.12(16) . . . . ?
Co3 B8' B7' B11' -112.67(17) . . . . ?
Co3 B8' B4' C1' 51.59(14) . . . . ?
Co3 B8' B4' B9' 148.77(17) . . . . ?
Co3 B8' B4' B5' 112.12(18) . . . . ?
Co3 B8' B9' B4' -31.31(17) . . . . ?
Co3 B8' B9' B12' 105.41(19) . . . . ?
Co3 B8' B9' B10' 69.9(2) . . . . ?
Co3 B8' B9' B5' 6.2(3) . . . . ?
Co3 B8' B12' B7' 30.53(15) . . . . ?
Co3 B8' B12' B9' -106.57(18) . . . . ?
Co3 B8' B12' B10' -71.0(2) . . . . ?
Co3 B8' B12' B11' -6.8(2) . . . . ?
Co3 B7' B12' B8' -31.79(16) . . . . ?
Co3 B7' B12' B9' 6.9(3) . . . . ?
Co3 B7' B12' B10' 70.8(2) . . . . ?
Co3 B7' B12' B11' 107.36(19) . . . . ?
Co3 B7' B11' C2' 25.57(16) . . . . ?
Co3 B7' B11' B12' -107.6(2) . . . . ?
Co3 B7' B11' B10' -70.9(2) . . . . ?
Co3 B7' B11' B6' -7.2(3) . . . . ?
Co3 B4' B9' B8' 32.03(17) . . . . ?
Co3 B4' B9' B12' -6.4(3) . . . . ?
Co3 B4' B9' B10' -70.1(2) . . . . ?
Co3 B4' B9' B5' -106.8(2) . . . . ?
Co3 B4' B5' C1' -26.16(17) . . . . ?
Co3 B4' B5' B9' 107.6(2) . . . . ?
Co3 B4' B5' B10' 70.7(2) . . . . ?
Co3 B4' B5' B6' 6.7(3) . . . . ?
C1 C2 B4 Co3 50.88(15) . . . . ?
C1 C2 B4 B8 -1.5(2) . . . . ?
C1 C2 B4 B5 -64.2(2) . . . . ?
C1 C2 B4 B9 -104.2(2) . . . . ?
C1 C2 B12 B10 97.5(2) . . . . ?
C1 C2 B12 B9 138.66(19) . . . . ?
C1 C2 B12 B11 35.26(17) . . . . ?
C1 C2 B9 B4 104.37(18) . . . . ?
C1 C2 B9 B5 64.6(2) . . . . ?
C1 C2 B9 B12 -39.01(18) . . . . ?
C1 C2 B9 B10 2.0(2) . . . . ?
C1 B7 B6 B8 -99.79(18) . . . . ?
C1 B7 B6 B5 -61.2(2) . . . . ?
C1 B7 B6 B10 2.8(2) . . . . ?
C1 B7 B6 B11 39.28(16) . . . . ?
C1 B7 B11 B6 -133.39(19) . . . . ?
C1 B7 B11 B12 -32.91(18) . . . . ?
C1 B7 B11 B10 -96.8(2) . . . . ?
C1 B12 B10 B6 -2.6(2) . . . . ?
C1 B12 B10 B5 60.7(2) . . . . ?
C1 B12 B10 B9 97.54(19) . . . . ?
C1 B12 B10 B11 -39.68(16) . . . . ?
C1 B12 B9 C2 34.08(16) . . . . ?
C1 B12 B9 B4 1.6(2) . . . . ?
C1 B12 B9 B5 -61.6(2) . . . . ?
C1 B12 B9 B10 -98.79(19) . . . . ?
C1 B12 B11 B7 32.14(18) . . . . ?
C1 B12 B11 B6 95.7(2) . . . . ?
C1 B12 B11 B10 133.15(19) . . . . ?
C2' C1' B4' Co3 50.53(15) . . . . ?
C2' C1' B4' B8' -1.5(2) . . . . ?
C2' C1' B4' B9' -63.9(2) . . . . ?
C2' C1' B4' B5' -103.7(2) . . . . ?
C2' C1' B5' B4' 104.8(2) . . . . ?
C2' C1' B5' B9' 64.8(2) . . . . ?
C2' C1' B5' B10' 2.1(3) . . . . ?
C2' C1' B5' B6' -38.86(19) . . . . ?
C2' C1' B6' B10' 97.7(2) . . . . ?
C2' C1' B6' B5' 138.4(2) . . . . ?
C2' C1' B6' B11' 35.43(17) . . . . ?
C2' B7' B12' B8' -99.76(18) . . . . ?
C2' B7' B12' B9' -61.0(2) . . . . ?
C2' B7' B12' B10' 2.8(2) . . . . ?
C2' B7' B12' B11' 39.40(17) . . . . ?
C2' B7' B11' B12' -133.1(2) . . . . ?
C2' B7' B11' B10' -96.5(2) . . . . ?
C2' B7' B11' B6' -32.75(18) . . . . ?
C2' B11' B6' C1' -34.57(17) . . . . ?
C2' B11' B6' B10' -133.1(2) . . . . ?
C2' B11' B6' B5' -94.9(2) . . . . ?
C2 C1 B7 Co3 -50.67(15) . . . . ?
C2 C1 B7 B8 1.7(2) . . . . ?
C2 C1 B7 B6 63.6(2) . . . . ?
C2 C1 B7 B11 103.6(2) . . . . ?
C2 C1 B12 B10 -97.72(19) . . . . ?
C2 C1 B12 B9 -35.26(16) . . . . ?
C2 C1 B12 B11 -138.53(19) . . . . ?
C2 C1 B11 B7 -104.97(19) . . . . ?
C2 C1 B11 B6 -64.7(2) . . . . ?
C2 C1 B11 B12 38.79(17) . . . . ?
C2 C1 B11 B10 -2.1(2) . . . . ?
C2 B4 B8 Co3 52.15(13) . . . . ?
C2 B4 B8 B7 2.4(2) . . . . ?
C2 B4 B8 B6 -59.6(2) . . . . ?
C2 B4 B8 B5 -97.82(19) . . . . ?
C2 B4 B5 B8 99.79(18) . . . . ?
C2 B4 B5 B6 61.1(2) . . . . ?
C2 B4 B5 B10 -2.1(2) . . . . ?
C2 B4 B5 B9 -39.09(17) . . . . ?
C2 B4 B9 B5 133.92(19) . . . . ?
C2 B4 B9 B12 33.08(17) . . . . ?
C2 B4 B9 B10 96.7(2) . . . . ?
C2 B12 B10 B6 -60.1(2) . . . . ?
C2 B12 B10 B5 3.2(2) . . . . ?
C2 B12 B10 B9 40.00(17) . . . . ?
C2 B12 B10 B11 -97.22(19) . . . . ?
C2 B12 B9 B4 -32.44(16) . . . . ?
C2 B12 B9 B5 -95.7(2) . . . . ?
C2 B12 B9 B10 -132.87(19) . . . . ?
C2 B12 B11 C1 -34.15(16) . . . . ?
C2 B12 B11 B7 -2.0(3) . . . . ?
C2 B12 B11 B6 61.5(2) . . . . ?
C2 B12 B11 B10 99.0(2) . . . . ?
C1' C2' B7' Co3 -50.85(15) . . . . ?
C1' C2' B7' B8' 1.9(2) . . . . ?
C1' C2' B7' B12' 63.7(2) . . . . ?
C1' C2' B7' B11' 104.1(2) . . . . ?
C1' C2' B11' B7' -104.5(2) . . . . ?
C1' C2' B11' B12' -64.1(2) . . . . ?
C1' C2' B11' B10' -1.6(3) . . . . ?
C1' C2' B11' B6' 39.22(19) . . . . ?
C1' C2' B6' B10' -97.5(2) . . . . ?
C1' C2' B6' B5' -35.37(18) . . . . ?
C1' C2' B6' B11' -138.3(2) . . . . ?
C1' B4' B9' B8' 99.88(19) . . . . ?
C1' B4' B9' B12' 61.4(2) . . . . ?
C1' B4' B9' B10' -2.2(2) . . . . ?
C1' B4' B9' B5' -38.95(18) . . . . ?
C1' B4' B5' B9' 133.8(2) . . . . ?
C1' B4' B5' B10' 96.8(2) . . . . ?
C1' B4' B5' B6' 32.90(19) . . . . ?
C1' B5' B6' C2' 34.50(17) . . . . ?
C1' B5' B6' B10' 133.2(2) . . . . ?
C1' B5' B6' B11' 94.8(2) . . . . ?
B4 C2 B12 C1 -102.4(2) . . . . ?
B4 C2 B12 B10 -4.9(3) . . . . ?
B4 C2 B12 B9 36.22(19) . . . . ?
B4 C2 B12 B11 -67.2(2) . . . . ?
B4 C2 B9 B5 -39.77(16) . . . . ?
B4 C2 B9 B12 -143.38(19) . . . . ?
B4 C2 B9 B10 -102.36(19) . . . . ?
B4 B8 B7 Co3 49.74(14) . . . . ?
B4 B8 B7 C1 -2.4(2) . . . . ?
B4 B8 B7 B6 -99.37(18) . . . . ?
B4 B8 B7 B11 -63.0(2) . . . . ?
B4 B8 B6 B7 99.31(18) . . . . ?
B4 B8 B6 B5 -37.97(17) . . . . ?
B4 B8 B6 B10 -2.1(2) . . . . ?
B4 B8 B6 B11 61.9(2) . . . . ?
B4 B8 B5 B6 136.34(18) . . . . ?
B4 B8 B5 B10 100.9(2) . . . . ?
B4 B8 B5 B9 37.35(17) . . . . ?
B4 B5 B10 B6 99.8(2) . . . . ?
B4 B5 B10 B12 -0.7(3) . . . . ?
B4 B5 B10 B9 -37.38(18) . . . . ?
B4 B5 B10 B11 62.3(2) . . . . ?
B4 B5 B9 C2 39.12(16) . . . . ?
B4 B5 B9 B12 101.6(2) . . . . ?
B4 B5 B9 B10 138.6(2) . . . . ?
B8 B4 B5 B6 -38.70(17) . . . . ?
B8 B4 B5 B10 -101.9(2) . . . . ?
B8 B4 B5 B9 -138.87(19) . . . . ?
B8 B4 B9 C2 -96.77(19) . . . . ?
B8 B4 B9 B5 37.15(18) . . . . ?
B8 B4 B9 B12 -63.7(2) . . . . ?
B8 B4 B9 B10 -0.1(2) . . . . ?
B8 B7 B6 B5 38.55(17) . . . . ?
B8 B7 B6 B10 102.6(2) . . . . ?
B8 B7 B6 B11 139.07(19) . . . . ?
B8 B7 B11 C1 96.87(19) . . . . ?
B8 B7 B11 B6 -36.52(17) . . . . ?
B8 B7 B11 B12 64.0(2) . . . . ?
B8 B7 B11 B10 0.1(2) . . . . ?
B8 B6 B5 B4 39.03(16) . . . . ?
B8 B6 B5 B10 140.63(19) . . . . ?
B8 B6 B5 B9 102.75(19) . . . . ?
B8 B6 B10 B5 -35.95(18) . . . . ?
B8 B6 B10 B12 64.9(2) . . . . ?
B8 B6 B10 B9 2.1(3) . . . . ?
B8 B6 B10 B11 101.9(2) . . . . ?
B8 B6 B11 C1 -2.0(2) . . . . ?
B8 B6 B11 B7 37.46(18) . . . . ?
B8 B6 B11 B12 -64.7(2) . . . . ?
B8 B6 B11 B10 -102.0(2) . . . . ?
B8 B5 B10 B6 35.45(18) . . . . ?
B8 B5 B10 B12 -65.0(2) . . . . ?
B8 B5 B10 B9 -101.7(2) . . . . ?
B8 B5 B10 B11 -2.0(2) . . . . ?
B8 B5 B9 C2 1.8(2) . . . . ?
B8 B5 B9 B4 -37.35(17) . . . . ?
B8 B5 B9 B12 64.3(2) . . . . ?
B8 B5 B9 B10 101.2(2) . . . . ?
B7 C1 C2 Co3 50.69(15) . . . . ?
B7 C1 C2 B4 -0.1(2) . . . . ?
B7 C1 C2 B12 -108.1(2) . . . . ?
B7 C1 C2 B9 -69.3(2) . . . . ?
B7 C1 B12 C2 102.50(19) . . . . ?
B7 C1 B12 B10 4.8(2) . . . . ?
B7 C1 B12 B9 67.2(2) . . . . ?
B7 C1 B12 B11 -36.03(19) . . . . ?
B7 C1 B11 B6 40.27(17) . . . . ?
B7 C1 B11 B12 143.76(19) . . . . ?
B7 C1 B11 B10 102.84(19) . . . . ?
B7 B8 B6 B5 -137.27(18) . . . . ?
B7 B8 B6 B10 -101.4(2) . . . . ?
B7 B8 B6 B11 -37.45(18) . . . . ?
B7 B8 B5 B4 -98.82(18) . . . . ?
B7 B8 B5 B6 37.52(16) . . . . ?
B7 B8 B5 B10 2.1(2) . . . . ?
B7 B8 B5 B9 -61.5(2) . . . . ?
B7 B6 B5 B4 0.3(2) . . . . ?
B7 B6 B5 B8 -38.70(17) . . . . ?
B7 B6 B5 B10 101.9(2) . . . . ?
B7 B6 B5 B9 64.0(2) . . . . ?
B7 B6 B10 B5 -101.0(2) . . . . ?
B7 B6 B10 B12 -0.1(2) . . . . ?
B7 B6 B10 B9 -62.9(2) . . . . ?
B7 B6 B10 B11 36.93(18) . . . . ?
B7 B6 B11 C1 -39.45(17) . . . . ?
B7 B6 B11 B12 -102.1(2) . . . . ?
B7 B6 B11 B10 -139.46(19) . . . . ?
B8' B7' B12' B9' 38.73(18) . . . . ?
B8' B7' B12' B10' 102.6(2) . . . . ?
B8' B7' B12' B11' 139.15(19) . . . . ?
B8' B7' B11' C2' 96.66(19) . . . . ?
B8' B7' B11' B12' -36.47(17) . . . . ?
B8' B7' B11' B10' 0.1(3) . . . . ?
B8' B7' B11' B6' 63.9(2) . . . . ?
B8' B4' B9' B12' -38.48(18) . . . . ?
B8' B4' B9' B10' -102.1(2) . . . . ?
B8' B4' B9' B5' -138.8(2) . . . . ?
B8' B4' B5' C1' -96.8(2) . . . . ?
B8' B4' B5' B9' 36.96(18) . . . . ?
B8' B4' B5' B10' 0.0(3) . . . . ?
B8' B4' B5' B6' -63.9(3) . . . . ?
B8' B9' B12' B7' -39.06(18) . . . . ?
B8' B9' B12' B10' -140.8(2) . . . . ?
B8' B9' B12' B11' -103.3(2) . . . . ?
B8' B9' B10' B12' 35.39(18) . . . . ?
B8' B9' B10' B5' -101.7(2) . . . . ?
B8' B9' B10' B11' -1.9(3) . . . . ?
B8' B9' B10' B6' -64.9(2) . . . . ?
B8' B9' B5' C1' 1.9(3) . . . . ?
B8' B9' B5' B4' -37.47(18) . . . . ?
B8' B9' B5' B10' 101.6(2) . . . . ?
B8' B9' B5' B6' 64.4(3) . . . . ?
B8' B12' B10' B9' -35.74(19) . . . . ?
B8' B12' B10' B5' 2.3(3) . . . . ?
B8' B12' B10' B11' 102.3(2) . . . . ?
B8' B12' B10' B6' 65.2(3) . . . . ?
B8' B12' B11' C2' -2.2(2) . . . . ?
B8' B12' B11' B7' 37.60(18) . . . . ?
B8' B12' B11' B10' -101.8(2) . . . . ?
B8' B12' B11' B6' -64.5(2) . . . . ?
B7' C2' C1' Co3 50.73(15) . . . . ?
B7' C2' C1' B4' -0.3(3) . . . . ?
B7' C2' C1' B5' -69.5(2) . . . . ?
B7' C2' C1' B6' -108.5(2) . . . . ?
B7' C2' B11' B12' 40.41(17) . . . . ?
B7' C2' B11' B10' 102.9(2) . . . . ?
B7' C2' B11' B6' 143.7(2) . . . . ?
B7' C2' B6' C1' 102.2(2) . . . . ?
B7' C2' B6' B10' 4.8(3) . . . . ?
B7' C2' B6' B5' 66.9(2) . . . . ?
B7' C2' B6' B11' -36.1(2) . . . . ?
B7' B8' B4' Co3 -49.04(14) . . . . ?
B7' B8' B4' C1' 2.5(2) . . . . ?
B7' B8' B4' B9' 99.7(2) . . . . ?
B7' B8' B4' B5' 63.1(2) . . . . ?
B7' B8' B9' B4' -99.27(19) . . . . ?
B7' B8' B9' B12' 37.46(17) . . . . ?
B7' B8' B9' B10' 2.0(2) . . . . ?
B7' B8' B9' B5' -61.7(2) . . . . ?
B7' B8' B12' B9' -137.10(19) . . . . ?
B7' B8' B12' B10' -101.6(2) . . . . ?
B7' B8' B12' B11' -37.36(18) . . . . ?
B7' B12' B10' B9' -101.1(2) . . . . ?
B7' B12' B10' B5' -63.1(2) . . . . ?
B7' B12' B10' B11' 36.89(19) . . . . ?
B7' B12' B10' B6' -0.1(3) . . . . ?
B7' B12' B11' C2' -39.84(17) . . . . ?
B7' B12' B11' B10' -139.4(2) . . . . ?
B7' B12' B11' B6' -102.1(2) . . . . ?
B7' B11' B6' C2' 32.28(18) . . . . ?
B7' B11' B6' C1' -2.3(3) . . . . ?
B7' B11' B6' B10' -100.9(2) . . . . ?
B7' B11' B6' B5' -62.6(3) . . . . ?
B6 B8 B7 Co3 149.11(15) . . . . ?
B6 B8 B7 C1 96.94(19) . . . . ?
B6 B8 B7 B11 36.33(17) . . . . ?
B6 B8 B5 B4 -136.34(18) . . . . ?
B6 B8 B5 B10 -35.45(17) . . . . ?
B6 B8 B5 B9 -99.0(2) . . . . ?
B6 B7 B11 C1 133.39(19) . . . . ?
B6 B7 B11 B12 100.5(2) . . . . ?
B6 B7 B11 B10 36.63(18) . . . . ?
B6 B5 B10 B12 -100.5(2) . . . . ?
B6 B5 B10 B9 -137.1(2) . . . . ?
B6 B5 B10 B11 -37.48(18) . . . . ?
B6 B5 B9 C2 -61.5(2) . . . . ?
B6 B5 B9 B4 -100.6(2) . . . . ?
B6 B5 B9 B12 1.0(2) . . . . ?
B6 B5 B9 B10 37.95(18) . . . . ?
B6 B10 B9 C2 59.7(2) . . . . ?
B6 B10 B9 B4 -1.2(3) . . . . ?
B6 B10 B9 B5 -38.09(19) . . . . ?
B6 B10 B9 B12 100.7(2) . . . . ?
B6 B10 B11 C1 -97.35(19) . . . . ?
B6 B10 B11 B7 -36.37(17) . . . . ?
B6 B10 B11 B12 -138.36(19) . . . . ?
B4' C1' B5' B9' -40.02(18) . . . . ?
B4' C1' B5' B10' -102.7(2) . . . . ?
B4' C1' B5' B6' -143.6(2) . . . . ?
B4' C1' B6' C2' -102.2(2) . . . . ?
B4' C1' B6' B10' -4.5(3) . . . . ?
B4' C1' B6' B5' 36.2(2) . . . . ?
B4' C1' B6' B11' -66.8(2) . . . . ?
B4' B8' B7' Co3 49.52(14) . . . . ?
B4' B8' B7' C2' -2.7(2) . . . . ?
B4' B8' B7' B12' -99.6(2) . . . . ?
B4' B8' B7' B11' -63.1(2) . . . . ?
B4' B8' B9' B12' 136.7(2) . . . . ?
B4' B8' B9' B10' 101.2(2) . . . . ?
B4' B8' B9' B5' 37.52(19) . . . . ?
B4' B8' B12' B7' 99.29(19) . . . . ?
B4' B8' B12' B9' -37.81(18) . . . . ?
B4' B8' B12' B10' -2.3(2) . . . . ?
B4' B8' B12' B11' 61.9(2) . . . . ?
B4' B9' B12' B8' 38.82(18) . . . . ?
B4' B9' B12' B7' -0.2(3) . . . . ?
B4' B9' B12' B10' -102.0(2) . . . . ?
B4' B9' B12' B11' -64.5(2) . . . . ?
B4' B9' B10' B12' 100.0(2) . . . . ?
B4' B9' B10' B5' -37.16(19) . . . . ?
B4' B9' B10' B11' 62.7(3) . . . . ?
B4' B9' B10' B6' -0.3(3) . . . . ?
B4' B9' B5' C1' 39.33(18) . . . . ?
B4' B9' B5' B10' 139.1(2) . . . . ?
B4' B9' B5' B6' 101.9(2) . . . . ?
B4' B5' B6' C2' 2.2(3) . . . . ?
B4' B5' B6' C1' -32.31(18) . . . . ?
B4' B5' B6' B10' 100.9(2) . . . . ?
B4' B5' B6' B11' 62.5(3) . . . . ?
B9' B8' B7' Co3 111.38(16) . . . . ?
B9' B8' B7' C2' 59.2(2) . . . . ?
B9' B8' B7' B12' -37.74(18) . . . . ?
B9' B8' B7' B11' -1.3(2) . . . . ?
B9' B8' B4' Co3 -148.77(17) . . . . ?
B9' B8' B4' C1' -97.2(2) . . . . ?
B9' B8' B4' B5' -36.65(18) . . . . ?
B9' B8' B12' B7' 137.10(19) . . . . ?
B9' B8' B12' B10' 35.54(19) . . . . ?
B9' B8' B12' B11' 99.7(2) . . . . ?
B9' B4' B5' C1' -133.8(2) . . . . ?
B9' B4' B5' B10' -36.95(19) . . . . ?
B9' B4' B5' B6' -100.9(2) . . . . ?
B9' B12' B10' B5' 38.03(19) . . . . ?
B9' B12' B10' B11' 138.0(2) . . . . ?
B9' B12' B10' B6' 101.0(2) . . . . ?
B9' B12' B11' C2' 62.1(2) . . . . ?
B9' B12' B11' B7' 101.9(2) . . . . ?
B9' B12' B11' B10' -37.51(19) . . . . ?
B9' B12' B11' B6' -0.2(3) . . . . ?
B9' B10' B5' C1' 97.8(2) . . . . ?
B9' B10' B5' B4' 36.65(19) . . . . ?
B9' B10' B5' B6' 138.7(2) . . . . ?
B9' B10' B11' C2' -60.2(2) . . . . ?
B9' B10' B11' B7' 1.1(3) . . . . ?
B9' B10' B11' B12' 37.38(19) . . . . ?
B9' B10' B11' B6' -100.9(2) . . . . ?
B9' B10' B6' C2' 60.6(2) . . . . ?
B9' B10' B6' C1' 2.7(3) . . . . ?
B9' B10' B6' B5' -36.91(19) . . . . ?
B9' B10' B6' B11' 100.3(2) . . . . ?
B9' B5' B6' C2' -61.3(2) . . . . ?
B9' B5' B6' C1' -95.8(2) . . . . ?
B9' B5' B6' B10' 37.3(2) . . . . ?
B9' B5' B6' B11' -1.1(3) . . . . ?
B5 B4 B8 Co3 149.97(15) . . . . ?
B5 B4 B8 B7 100.19(19) . . . . ?
B5 B4 B8 B6 38.27(17) . . . . ?
B5 B4 B9 C2 -133.92(19) . . . . ?
B5 B4 B9 B12 -100.8(2) . . . . ?
B5 B4 B9 B10 -37.25(19) . . . . ?
B5 B8 B7 Co3 111.44(16) . . . . ?
B5 B8 B7 C1 59.3(2) . . . . ?
B5 B8 B7 B6 -37.67(17) . . . . ?
B5 B8 B7 B11 -1.3(2) . . . . ?
B5 B8 B6 B7 137.27(18) . . . . ?
B5 B8 B6 B10 35.82(18) . . . . ?
B5 B8 B6 B11 99.8(2) . . . . ?
B5 B6 B10 B12 100.9(2) . . . . ?
B5 B6 B10 B9 38.07(18) . . . . ?
B5 B6 B10 B11 137.88(19) . . . . ?
B5 B6 B11 C1 62.3(2) . . . . ?
B5 B6 B11 B7 101.8(2) . . . . ?
B5 B6 B11 B12 -0.4(3) . . . . ?
B5 B6 B11 B10 -37.69(18) . . . . ?
B5 B10 B9 C2 97.8(2) . . . . ?
B5 B10 B9 B4 36.87(18) . . . . ?
B5 B10 B9 B12 138.8(2) . . . . ?
B5 B10 B11 C1 -59.8(2) . . . . ?
B5 B10 B11 B7 1.2(2) . . . . ?
B5 B10 B11 B6 37.54(18) . . . . ?
B5 B10 B11 B12 -100.8(2) . . . . ?
B12 C1 C2 Co3 158.79(15) . . . . ?
B12 C1 C2 B4 108.0(2) . . . . ?
B12 C1 C2 B9 38.78(18) . . . . ?
B12 C1 B7 Co3 -119.01(18) . . . . ?
B12 C1 B7 B8 -66.7(2) . . . . ?
B12 C1 B7 B6 -4.8(2) . . . . ?
B12 C1 B7 B11 35.24(19) . . . . ?
B12 C1 B11 B7 -143.76(19) . . . . ?
B12 C1 B11 B6 -103.5(2) . . . . ?
B12 C1 B11 B10 -40.92(17) . . . . ?
B12 C2 B4 Co3 119.54(18) . . . . ?
B12 C2 B4 B8 67.2(2) . . . . ?
B12 C2 B4 B5 4.5(2) . . . . ?
B12 C2 B4 B9 -35.53(19) . . . . ?
B12 C2 B9 B4 143.38(19) . . . . ?
B12 C2 B9 B5 103.6(2) . . . . ?
B12 C2 B9 B10 41.03(17) . . . . ?
B12 B10 B9 C2 -41.01(17) . . . . ?
B12 B10 B9 B4 -101.9(2) . . . . ?
B12 B10 B9 B5 -138.8(2) . . . . ?
B12 B10 B11 C1 41.00(17) . . . . ?
B12 B10 B11 B7 102.0(2) . . . . ?
B12 B10 B11 B6 138.36(19) . . . . ?
B10 B6 B5 B4 -101.6(2) . . . . ?
B10 B6 B5 B8 -140.63(19) . . . . ?
B10 B6 B5 B9 -37.88(18) . . . . ?
B10 B6 B11 C1 100.0(2) . . . . ?
B10 B6 B11 B7 139.46(19) . . . . ?
B10 B6 B11 B12 37.32(18) . . . . ?
B10 B5 B9 C2 -99.5(2) . . . . ?
B10 B5 B9 B4 -138.6(2) . . . . ?
B10 B5 B9 B12 -36.97(19) . . . . ?
B10 B12 B9 C2 132.87(19) . . . . ?
B10 B12 B9 B4 100.4(2) . . . . ?
B10 B12 B9 B5 37.18(18) . . . . ?
B10 B12 B11 C1 -133.15(19) . . . . ?
B10 B12 B11 B7 -101.0(2) . . . . ?
B10 B12 B11 B6 -37.49(18) . . . . ?
B12' B8' B7' Co3 149.12(16) . . . . ?
B12' B8' B7' C2' 96.92(19) . . . . ?
B12' B8' B7' B11' 36.45(18) . . . . ?
B12' B8' B4' Co3 -110.75(17) . . . . ?
B12' B8' B4' C1' -59.2(2) . . . . ?
B12' B8' B4' B9' 38.03(18) . . . . ?
B12' B8' B4' B5' 1.4(2) . . . . ?
B12' B8' B9' B4' -136.7(2) . . . . ?
B12' B8' B9' B10' -35.48(19) . . . . ?
B12' B8' B9' B5' -99.2(2) . . . . ?
B12' B7' B11' C2' 133.1(2) . . . . ?
B12' B7' B11' B10' 36.62(19) . . . . ?
B12' B7' B11' B6' 100.4(2) . . . . ?
B12' B9' B10' B5' -137.1(2) . . . . ?
B12' B9' B10' B11' -37.30(19) . . . . ?
B12' B9' B10' B6' -100.3(2) . . . . ?
B12' B9' B5' C1' -61.6(2) . . . . ?
B12' B9' B5' B4' -100.9(2) . . . . ?
B12' B9' B5' B10' 38.16(19) . . . . ?
B12' B9' B5' B6' 1.0(3) . . . . ?
B12' B10' B5' C1' 59.8(2) . . . . ?
B12' B10' B5' B4' -1.4(3) . . . . ?
B12' B10' B5' B9' -38.04(19) . . . . ?
B12' B10' B5' B6' 100.6(2) . . . . ?
B12' B10' B11' C2' -97.6(2) . . . . ?
B12' B10' B11' B7' -36.31(19) . . . . ?
B12' B10' B11' B6' -138.3(2) . . . . ?
B12' B10' B6' C2' -2.6(3) . . . . ?
B12' B10' B6' C1' -60.5(2) . . . . ?
B12' B10' B6' B5' -100.1(2) . . . . ?
B12' B10' B6' B11' 37.06(19) . . . . ?
B12' B11' B6' C2' 95.6(2) . . . . ?
B12' B11' B6' C1' 61.0(2) . . . . ?
B12' B11' B6' B10' -37.53(19) . . . . ?
B12' B11' B6' B5' 0.8(3) . . . . ?
B9 C2 B4 Co3 155.07(15) . . . . ?
B9 C2 B4 B8 102.72(19) . . . . ?
B9 C2 B4 B5 39.99(17) . . . . ?
B9 C2 B12 C1 -138.66(19) . . . . ?
B9 C2 B12 B10 -41.14(18) . . . . ?
B9 C2 B12 B11 -103.4(2) . . . . ?
B9 B4 B8 Co3 113.05(17) . . . . ?
B9 B4 B8 B7 63.3(2) . . . . ?
B9 B4 B8 B6 1.4(2) . . . . ?
B9 B4 B8 B5 -36.92(17) . . . . ?
B9 B4 B5 B8 138.87(19) . . . . ?
B9 B4 B5 B6 100.2(2) . . . . ?
B9 B4 B5 B10 36.99(18) . . . . ?
B9 B5 B10 B6 137.1(2) . . . . ?
B9 B5 B10 B12 36.65(19) . . . . ?
B9 B5 B10 B11 99.7(2) . . . . ?
B9 B12 B10 B6 -100.1(2) . . . . ?
B9 B12 B10 B5 -36.81(18) . . . . ?
B9 B12 B10 B11 -137.2(2) . . . . ?
B9 B12 B11 C1 -94.7(2) . . . . ?
B9 B12 B11 B7 -62.5(2) . . . . ?
B9 B12 B11 B6 1.0(3) . . . . ?
B9 B12 B11 B10 38.47(18) . . . . ?
B9 B10 B11 C1 3.3(2) . . . . ?
B9 B10 B11 B7 64.2(2) . . . . ?
B9 B10 B11 B6 100.6(2) . . . . ?
B9 B10 B11 B12 -37.74(18) . . . . ?
B10' B9' B12' B8' 140.8(2) . . . . ?
B10' B9' B12' B7' 101.8(2) . . . . ?
B10' B9' B12' B11' 37.49(19) . . . . ?
B10' B9' B5' C1' -99.7(2) . . . . ?
B10' B9' B5' B4' -139.1(2) . . . . ?
B10' B9' B5' B6' -37.2(2) . . . . ?
B10' B12' B11' C2' 99.6(2) . . . . ?
B10' B12' B11' B7' 139.4(2) . . . . ?
B10' B12' B11' B6' 37.35(19) . . . . ?
B10' B5' B6' C2' -98.7(2) . . . . ?
B10' B5' B6' C1' -133.2(2) . . . . ?
B10' B5' B6' B11' -38.40(19) . . . . ?
B10' B11' B6' C2' 133.1(2) . . . . ?
B10' B11' B6' C1' 98.6(2) . . . . ?
B10' B11' B6' B5' 38.3(2) . . . . ?
B11 C1 C2 Co3 120.08(16) . . . . ?
B11 C1 C2 B4 69.3(2) . . . . ?
B11 C1 C2 B12 -38.71(17) . . . . ?
B11 C1 C2 B9 0.1(2) . . . . ?
B11 C1 B7 Co3 -154.25(16) . . . . ?
B11 C1 B7 B8 -101.9(2) . . . . ?
B11 C1 B7 B6 -40.01(17) . . . . ?
B11 C1 B12 C2 138.53(19) . . . . ?
B11 C1 B12 B10 40.81(17) . . . . ?
B11 C1 B12 B9 103.3(2) . . . . ?
B11 B7 B6 B8 -139.07(19) . . . . ?
B11 B7 B6 B5 -100.5(2) . . . . ?
B11 B7 B6 B10 -36.49(18) . . . . ?
B11 B6 B5 B4 -64.1(2) . . . . ?
B11 B6 B5 B8 -103.1(2) . . . . ?
B11 B6 B5 B10 37.51(18) . . . . ?
B11 B6 B5 B9 -0.4(2) . . . . ?
B11 B6 B10 B5 -137.88(19) . . . . ?
B11 B6 B10 B12 -37.02(18) . . . . ?
B11 B6 B10 B9 -99.8(2) . . . . ?
B11 B12 B10 B6 37.09(18) . . . . ?
B11 B12 B10 B5 100.4(2) . . . . ?
B11 B12 B10 B9 137.2(2) . . . . ?
B11 B12 B9 C2 94.5(2) . . . . ?
B11 B12 B9 B4 62.0(2) . . . . ?
B11 B12 B9 B5 -1.2(3) . . . . ?
B11 B12 B9 B10 -38.40(19) . . . . ?
B11 B10 B9 C2 -3.2(2) . . . . ?
B11 B10 B9 B4 -64.1(2) . . . . ?
B11 B10 B9 B5 -101.0(2) . . . . ?
B11 B10 B9 B12 37.79(18) . . . . ?
B5' C1' B4' Co3 154.19(16) . . . . ?
B5' C1' B4' B8' 102.2(2) . . . . ?
B5' C1' B4' B9' 39.81(18) . . . . ?
B5' C1' B6' C2' -138.4(2) . . . . ?
B5' C1' B6' B10' -40.65(18) . . . . ?
B5' C1' B6' B11' -103.0(2) . . . . ?
B5' B4' B9' B8' 138.8(2) . . . . ?
B5' B4' B9' B12' 100.4(2) . . . . ?
B5' B4' B9' B10' 36.72(19) . . . . ?
B5' B9' B12' B8' 102.8(2) . . . . ?
B5' B9' B12' B7' 63.8(2) . . . . ?
B5' B9' B12' B10' -37.98(19) . . . . ?
B5' B9' B12' B11' -0.5(3) . . . . ?
B5' B9' B10' B12' 137.1(2) . . . . ?
B5' B9' B10' B11' 99.8(2) . . . . ?
B5' B9' B10' B6' 36.86(19) . . . . ?
B5' B10' B11' C2' 2.8(3) . . . . ?
B5' B10' B11' B7' 64.1(3) . . . . ?
B5' B10' B11' B12' 100.4(2) . . . . ?
B5' B10' B11' B6' -37.89(19) . . . . ?
B5' B10' B6' C2' 97.5(2) . . . . ?
B5' B10' B6' C1' 39.59(18) . . . . ?
B5' B10' B6' B11' 137.2(2) . . . . ?
B11' C2' C1' Co3 119.94(18) . . . . ?
B11' C2' C1' B4' 69.0(2) . . . . ?
B11' C2' C1' B5' -0.3(3) . . . . ?
B11' C2' C1' B6' -39.30(19) . . . . ?
B11' C2' B7' Co3 -154.92(16) . . . . ?
B11' C2' B7' B8' -102.19(19) . . . . ?
B11' C2' B7' B12' -40.36(18) . . . . ?
B11' C2' B6' C1' 138.3(2) . . . . ?
B11' C2' B6' B10' 40.83(19) . . . . ?
B11' C2' B6' B5' 102.9(2) . . . . ?
B11' B7' B12' B8' -139.15(19) . . . . ?
B11' B7' B12' B9' -100.4(2) . . . . ?
B11' B7' B12' B10' -36.59(19) . . . . ?
B11' B12' B10' B9' -138.0(2) . . . . ?
B11' B12' B10' B5' -100.0(2) . . . . ?
B11' B12' B10' B6' -37.0(2) . . . . ?
B11' B10' B5' C1' -3.0(3) . . . . ?
B11' B10' B5' B4' -64.2(3) . . . . ?
B11' B10' B5' B9' -100.8(2) . . . . ?
B11' B10' B5' B6' 37.85(19) . . . . ?
B11' B10' B6' C2' -39.61(18) . . . . ?
B11' B10' B6' C1' -97.6(2) . . . . ?
B11' B10' B6' B5' -137.2(2) . . . . ?
B6' C2' C1' Co3 159.24(16) . . . . ?
B6' C2' C1' B4' 108.3(2) . . . . ?
B6' C2' C1' B5' 39.00(19) . . . . ?
B6' C2' B7' Co3 -119.37(19) . . . . ?
B6' C2' B7' B8' -66.6(2) . . . . ?
B6' C2' B7' B12' -4.8(3) . . . . ?
B6' C2' B7' B11' 35.5(2) . . . . ?
B6' C2' B11' B7' -143.7(2) . . . . ?
B6' C2' B11' B12' -103.3(2) . . . . ?
B6' C2' B11' B10' -40.83(19) . . . . ?
B6' C1' B4' Co3 118.66(18) . . . . ?
B6' C1' B4' B8' 66.6(2) . . . . ?
B6' C1' B4' B9' 4.3(3) . . . . ?
B6' C1' B4' B5' -35.5(2) . . . . ?
B6' C1' B5' B4' 143.6(2) . . . . ?
B6' C1' B5' B9' 103.6(2) . . . . ?
B6' C1' B5' B10' 40.95(19) . . . . ?
B6' B10' B5' C1' -40.83(18) . . . . ?
B6' B10' B5' B4' -102.0(2) . . . . ?
B6' B10' B5' B9' -138.7(2) . . . . ?
B6' B10' B11' C2' 40.70(19) . . . . ?
B6' B10' B11' B7' 102.0(2) . . . . ?
B6' B10' B11' B12' 138.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.882
####################################################################### 
# 
# 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_Cs(CoD-8-Br-8-Cl)_295K
_database_code_depnum_ccdc_archive 'CCDC 2298168'
loop_
_audit_author_name
_audit_author_address
'Dawid Drozdowski'
;Institute of Low Temperature and Structure Research Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs, C4 H20 B18 Br Cl Co'
_chemical_formula_sum            'C4 H20 B18 Br Cl Co Cs'
_chemical_formula_weight         569.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs Co1 Br Cl B18 C4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   19.994(5)
_cell_length_b                   6.847(3)
_cell_length_c                   14.381(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1968.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31287
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.7810
_cell_measurement_theta_min      3.1080
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.377
_exptl_absorpt_coefficient_mu    4.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            76187
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.481
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  49.00   1.00   18.00    --   13.31 -77.00 -90.00   88
  2  ω    -39.00  49.00   1.00   18.00    --   13.31 -77.00  30.00   88
  3  ω    -92.00  18.00   1.00   18.00    --  -14.40 -57.00   0.00  110
  4  ω    -94.00  17.00   1.00   18.00    --  -14.40 -37.00-120.00  111
  5  ω    -20.00  29.00   1.00   18.00    --  -14.40 -99.00 150.00   49
  6  ω    -92.00  18.00   1.00   18.00    --  -14.40 -57.00 120.00  110
  7  ω    -89.00 -14.00   1.00   18.00    --  -14.40 148.00  71.18   75
  8  ω     39.00 106.00   1.00   18.00    --   13.31 178.00 -60.00   67
  9  ω    -39.00  22.00   1.00   18.00    --  -14.40 -77.00-180.00   61
 10  ω    -89.00 -14.00   1.00   18.00    --  -14.40 148.00 -29.21   75
 11  ω    -89.00 -14.00   1.00   18.00    --  -14.40 148.00 121.03   75
 12  ω    -47.00  64.00   1.00   18.00    --  -14.40  57.00  30.00  111
 13  ω    -89.00 -14.00   1.00   18.00    --  -14.40 148.00-134.50   75
 14  ω    -79.00 105.00   1.00   18.00    --   13.31   0.00-180.00  184
 15  ω    -79.00 105.00   1.00   18.00    --   13.31   0.00-150.00  184
 16  ω    -79.00  63.00   1.00   18.00    --   13.31   0.00-120.00  142
 17  ω    -47.00  64.00   1.00   18.00    --  -14.40  57.00-180.00  111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0208871000
_diffrn_orient_matrix_UB_12      -0.0027525000
_diffrn_orient_matrix_UB_13      -0.0398329000
_diffrn_orient_matrix_UB_21      0.0278629000
_diffrn_orient_matrix_UB_22      0.0226360000
_diffrn_orient_matrix_UB_23      -0.0285734000
_diffrn_orient_matrix_UB_31      0.0068131000
_diffrn_orient_matrix_UB_32      -0.1010625000
_diffrn_orient_matrix_UB_33      -0.0053043000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3810
_reflns_number_total             4021
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.56(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4021
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+1.4826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0558
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.44(2)
 0.56(2)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3. Shared sites
{Br8, Cl8}
{Br8', Cl8'}
4. Uiso/Uaniso restraints and constraints
Uanis(Br8) = Uanis(Cl8)
Uanis(Br8') = Uanis(Cl8')
5. Others
 Fixed Sof: Br8(0.5) Cl8(0.5) Br8'(0.5) Cl8'(0.5)
6.a Boron cage BH refined with riding coordinates:
 C2(H2), C2'(H2'), C1(H1), C1'(H1'), B7'(H7'), B7(H7), B11'(H11'), B4'(H4'),
 B12(H12), B9(H9), B6'(H6'), B12'(H12'), B11(H11), B10'(H10'), B10(H10),
 B5'(H5'), B4(H4), B6(H6), B5(H5), B9'(H9')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1 Cs 0.11855(2) 0.82485(5) 0.50994(3) 0.05696(13) Uani 1 1 d . . . . .
Co3 Co 0.37088(2) 0.28873(7) 0.50028(4) 0.02013(12) Uani 1 1 d . . . . .
Br8 Br 0.53028(4) 0.14044(14) 0.57126(6) 0.0474(2) Uani 0.5 1 d . . P . .
Cl8 Cl 0.53028(4) 0.14044(14) 0.57126(6) 0.0474(2) Uani 0.5 1 d . . P . .
Br8' Br 0.21139(4) 0.42205(14) 0.42822(6) 0.0518(2) Uani 0.5 1 d . . P . .
Cl8' Cl 0.21139(4) 0.42205(14) 0.42822(6) 0.0518(2) Uani 0.5 1 d . . P . .
C2 C 0.3567(2) 0.2170(7) 0.3647(3) 0.0265(10) Uani 1 1 d . . . . .
H2 H 0.303743 0.175874 0.357396 0.032 Uiso 1 1 calc R U . . .
C2' C 0.3847(2) 0.3658(7) 0.6352(3) 0.0269(10) Uani 1 1 d . . . . .
H2' H 0.437393 0.409481 0.641927 0.032 Uiso 1 1 calc R U . . .
C1 C 0.3795(2) 0.4438(7) 0.3808(3) 0.0288(11) Uani 1 1 d . . . . .
H1 H 0.343255 0.564228 0.385539 0.035 Uiso 1 1 calc R U . . .
B8 B 0.4722(2) 0.2107(8) 0.4687(4) 0.0294(11) Uani 1 1 d . . . . .
C1' C 0.3626(2) 0.1390(7) 0.6220(3) 0.0284(10) Uani 1 1 d . . . . .
H1' H 0.399876 0.020935 0.619105 0.034 Uiso 1 1 calc R U . . .
B7' B 0.3313(3) 0.5200(7) 0.5790(4) 0.0273(10) Uani 1 1 d . . . . .
H7' H 0.343986 0.662063 0.547925 0.033 Uiso 1 1 calc R U . . .
B7 B 0.4094(2) 0.0578(7) 0.4197(4) 0.0265(10) Uani 1 1 d . . . . .
H7 H 0.396237 -0.084983 0.449511 0.032 Uiso 1 1 calc R U . . .
B11' B 0.3295(3) 0.4884(9) 0.7032(4) 0.0327(12) Uani 1 1 d . . . . .
H11' H 0.342967 0.608460 0.750481 0.039 Uiso 1 1 calc R U . . .
B4' B 0.2922(3) 0.1186(8) 0.5560(4) 0.0288(11) Uani 1 1 d . . . . .
H4' H 0.279294 -0.003334 0.509526 0.035 Uiso 1 1 calc R U . . .
B8' B 0.2689(2) 0.3632(7) 0.5310(3) 0.0251(11) Uani 1 1 d . . . . .
B12 B 0.4871(3) 0.0933(8) 0.3593(4) 0.0309(12) Uani 1 1 d . . . . .
H12 H 0.523684 -0.025636 0.351820 0.037 Uiso 1 1 calc R U . . .
B9 B 0.5122(3) 0.3397(9) 0.3763(4) 0.0351(13) Uani 1 1 d . . . . .
H9 H 0.565221 0.381610 0.380117 0.042 Uiso 1 1 calc R U . . .
B6' B 0.3507(3) 0.2427(10) 0.7289(4) 0.0383(14) Uani 1 1 d . . . . .
H6' H 0.377930 0.201955 0.792492 0.046 Uiso 1 1 calc R U . . .
B12' B 0.2539(3) 0.4834(8) 0.6393(4) 0.0273(11) Uani 1 1 d . . . . .
H12' H 0.216818 0.601427 0.645497 0.033 Uiso 1 1 calc R U . . .
B11 B 0.4114(3) 0.0951(8) 0.2963(4) 0.0323(12) Uani 1 1 d . . . . .
H11 H 0.397588 -0.023127 0.248188 0.039 Uiso 1 1 calc R U . . .
B10' B 0.2661(3) 0.3141(9) 0.7304(4) 0.0357(13) Uani 1 1 d . . . . .
H10' H 0.237073 0.321813 0.795304 0.043 Uiso 1 1 calc R U . . .
B10 B 0.4751(3) 0.2672(9) 0.2697(4) 0.0369(14) Uani 1 1 d . . . . .
H10 H 0.503844 0.261701 0.204611 0.044 Uiso 1 1 calc R U . . .
B5' B 0.2903(3) 0.0879(9) 0.6794(4) 0.0385(14) Uani 1 1 d . . . . .
H5' H 0.278062 -0.054134 0.710802 0.046 Uiso 1 1 calc R U . . .
B4 B 0.4498(3) 0.4585(9) 0.4466(4) 0.0312(12) Uani 1 1 d . . . . .
H4 H 0.463286 0.578236 0.494048 0.037 Uiso 1 1 calc R U . . .
B6 B 0.3902(3) 0.3396(9) 0.2727(4) 0.0375(14) Uani 1 1 d . . . . .
H6 H 0.362440 0.381539 0.209762 0.045 Uiso 1 1 calc R U . . .
B5 B 0.4514(3) 0.4929(9) 0.3224(4) 0.0390(14) Uani 1 1 d . . . . .
H5 H 0.463938 0.635078 0.291311 0.047 Uiso 1 1 calc R U . . .
B9' B 0.2297(3) 0.2356(9) 0.6252(4) 0.0329(12) Uani 1 1 d . . . . .
H9' H 0.176868 0.191026 0.622226 0.039 Uiso 1 1 calc R 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
Co3 C2 2.030(5) . ?
Co3 C2' 2.030(5) . ?
Co3 C1 2.027(5) . ?
Co3 B8 2.143(5) . ?
Co3 C1' 2.036(5) . ?
Co3 B7' 2.101(5) . ?
Co3 B7 2.107(5) . ?
Co3 B4' 2.116(5) . ?
Co3 B8' 2.148(5) . ?
Co3 B4 2.107(5) . ?
Br8 B8 1.938(6) . ?
Br8' B8' 1.915(5) . ?
C2 H2 1.1000 . ?
C2 C1 1.635(7) . ?
C2 B7 1.711(7) . ?
C2 B11 1.691(7) . ?
C2 B6 1.703(8) . ?
C2' H2' 1.1000 . ?
C2' C1' 1.626(7) . ?
C2' B7' 1.705(7) . ?
C2' B11' 1.696(7) . ?
C2' B6' 1.728(8) . ?
C1 H1 1.1000 . ?
C1 B4 1.698(8) . ?
C1 B6 1.724(7) . ?
C1 B5 1.699(7) . ?
B8 B7 1.779(7) . ?
B8 B12 1.791(8) . ?
B8 B9 1.784(8) . ?
B8 B4 1.783(8) . ?
C1' H1' 1.1000 . ?
C1' B4' 1.704(7) . ?
C1' B6' 1.709(8) . ?
C1' B5' 1.700(7) . ?
B7' H7' 1.1000 . ?
B7' B11' 1.800(8) . ?
B7' B8' 1.785(7) . ?
B7' B12' 1.793(7) . ?
B7 H7 1.1000 . ?
B7 B12 1.795(7) . ?
B7 B11 1.792(8) . ?
B11' H11' 1.1000 . ?
B11' B6' 1.774(9) . ?
B11' B12' 1.771(8) . ?
B11' B10' 1.785(9) . ?
B4' H4' 1.1000 . ?
B4' B8' 1.775(7) . ?
B4' B5' 1.787(8) . ?
B4' B9' 1.787(7) . ?
B8' B12' 1.787(7) . ?
B8' B9' 1.793(8) . ?
B12 H12 1.1000 . ?
B12 B9 1.777(8) . ?
B12 B11 1.765(8) . ?
B12 B10 1.771(9) . ?
B9 H9 1.1000 . ?
B9 B10 1.774(9) . ?
B9 B4 1.799(8) . ?
B9 B5 1.783(9) . ?
B6' H6' 1.1000 . ?
B6' B10' 1.762(8) . ?
B6' B5' 1.758(10) . ?
B12' H12' 1.1000 . ?
B12' B10' 1.766(8) . ?
B12' B9' 1.776(8) . ?
B11 H11 1.1000 . ?
B11 B10 1.777(8) . ?
B11 B6 1.760(9) . ?
B10' H10' 1.1000 . ?
B10' B5' 1.781(8) . ?
B10' B9' 1.762(9) . ?
B10 H10 1.1000 . ?
B10 B6 1.769(9) . ?
B10 B5 1.785(9) . ?
B5' H5' 1.1000 . ?
B5' B9' 1.760(8) . ?
B4 H4 1.1000 . ?
B4 B5 1.802(8) . ?
B6 H6 1.1000 . ?
B6 B5 1.764(9) . ?
B5 H5 1.1000 . ?
B9' H9' 1.1000 . ?

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
C2 Co3 B8 82.4(2) . . ?
C2 Co3 C1' 133.8(2) . . ?
C2 Co3 B7' 130.3(2) . . ?
C2 Co3 B7 48.8(2) . . ?
C2 Co3 B4' 97.3(2) . . ?
C2 Co3 B8' 97.00(19) . . ?
C2 Co3 B4 83.5(2) . . ?
C2' Co3 C2 178.9(2) . . ?
C2' Co3 B8 98.0(2) . . ?
C2' Co3 C1' 47.1(2) . . ?
C2' Co3 B7' 48.7(2) . . ?
C2' Co3 B7 132.2(2) . . ?
C2' Co3 B4' 83.2(2) . . ?
C2' Co3 B8' 82.57(19) . . ?
C2' Co3 B4 96.0(2) . . ?
C1 Co3 C2 47.5(2) . . ?
C1 Co3 C2' 131.5(2) . . ?
C1 Co3 B8 82.6(2) . . ?
C1 Co3 C1' 178.6(2) . . ?
C1 Co3 B7' 95.4(2) . . ?
C1 Co3 B7 84.0(2) . . ?
C1 Co3 B4' 132.3(2) . . ?
C1 Co3 B8' 97.51(19) . . ?
C1 Co3 B4 48.5(2) . . ?
B8 Co3 B8' 179.2(2) . . ?
C1' Co3 B8 97.7(2) . . ?
C1' Co3 B7' 83.4(2) . . ?
C1' Co3 B7 97.2(2) . . ?
C1' Co3 B4' 48.4(2) . . ?
C1' Co3 B8' 82.28(19) . . ?
C1' Co3 B4 130.8(2) . . ?
B7' Co3 B8 131.1(2) . . ?
B7' Co3 B7 179.1(2) . . ?
B7' Co3 B4' 86.0(2) . . ?
B7' Co3 B8' 49.68(19) . . ?
B7' Co3 B4 93.6(2) . . ?
B7 Co3 B8 49.5(2) . . ?
B7 Co3 B4' 93.9(2) . . ?
B7 Co3 B8' 129.7(2) . . ?
B7 Co3 B4 86.5(2) . . ?
B4' Co3 B8 130.2(2) . . ?
B4' Co3 B8' 49.20(19) . . ?
B4 Co3 B8 49.6(2) . . ?
B4 Co3 B4' 179.2(2) . . ?
B4 Co3 B8' 131.0(2) . . ?
Co3 C2 H2 106.8 . . ?
C1 C2 Co3 66.1(2) . . ?
C1 C2 H2 121.7 . . ?
C1 C2 B7 111.5(4) . . ?
C1 C2 B11 111.8(4) . . ?
C1 C2 B6 62.1(3) . . ?
B7 C2 Co3 67.9(2) . . ?
B7 C2 H2 118.3 . . ?
B11 C2 Co3 126.0(3) . . ?
B11 C2 H2 116.1 . . ?
B11 C2 B7 63.6(3) . . ?
B11 C2 B6 62.5(3) . . ?
B6 C2 Co3 124.8(3) . . ?
B6 C2 H2 115.5 . . ?
B6 C2 B7 115.5(4) . . ?
Co3 C2' H2' 106.6 . . ?
C1' C2' Co3 66.6(2) . . ?
C1' C2' H2' 122.0 . . ?
C1' C2' B7' 111.5(4) . . ?
C1' C2' B11' 111.3(4) . . ?
C1' C2' B6' 61.2(3) . . ?
B7' C2' Co3 67.8(2) . . ?
B7' C2' H2' 118.2 . . ?
B7' C2' B6' 115.2(4) . . ?
B11' C2' Co3 126.3(3) . . ?
B11' C2' H2' 115.9 . . ?
B11' C2' B7' 63.9(3) . . ?
B11' C2' B6' 62.4(3) . . ?
B6' C2' Co3 124.4(4) . . ?
B6' C2' H2' 116.1 . . ?
Co3 C1 H1 106.5 . . ?
C2 C1 Co3 66.4(2) . . ?
C2 C1 H1 122.4 . . ?
C2 C1 B4 111.5(4) . . ?
C2 C1 B6 60.9(3) . . ?
C2 C1 B5 110.7(4) . . ?
B4 C1 Co3 68.2(3) . . ?
B4 C1 H1 117.9 . . ?
B4 C1 B6 115.1(4) . . ?
B4 C1 B5 64.1(3) . . ?
B6 C1 Co3 123.9(3) . . ?
B6 C1 H1 116.6 . . ?
B5 C1 Co3 126.5(4) . . ?
B5 C1 H1 116.1 . . ?
B5 C1 B6 62.0(3) . . ?
Br8 B8 Co3 117.8(3) . . ?
B7 B8 Co3 64.2(2) . . ?
B7 B8 Br8 125.3(4) . . ?
B7 B8 B12 60.4(3) . . ?
B7 B8 B9 108.2(4) . . ?
B7 B8 B4 108.2(4) . . ?
B12 B8 Co3 117.1(3) . . ?
B12 B8 Br8 117.2(3) . . ?
B9 B8 Co3 117.3(3) . . ?
B9 B8 Br8 114.9(3) . . ?
B9 B8 B12 59.6(3) . . ?
B4 B8 Co3 64.1(2) . . ?
B4 B8 Br8 121.4(3) . . ?
B4 B8 B12 108.2(4) . . ?
B4 B8 B9 60.6(3) . . ?
Co3 C1' H1' 106.4 . . ?
C2' C1' Co3 66.2(2) . . ?
C2' C1' H1' 121.5 . . ?
C2' C1' B4' 111.5(4) . . ?
C2' C1' B6' 62.4(3) . . ?
C2' C1' B5' 111.8(4) . . ?
B4' C1' Co3 68.2(2) . . ?
B4' C1' H1' 118.6 . . ?
B4' C1' B6' 114.8(4) . . ?
B6' C1' Co3 125.1(4) . . ?
B6' C1' H1' 115.7 . . ?
B5' C1' Co3 126.1(3) . . ?
B5' C1' H1' 116.3 . . ?
B5' C1' B4' 63.3(3) . . ?
B5' C1' B6' 62.1(4) . . ?
Co3 B7' H7' 111.2 . . ?
C2' B7' Co3 63.5(2) . . ?
C2' B7' H7' 126.6 . . ?
C2' B7' B11' 57.8(3) . . ?
C2' B7' B8' 104.4(4) . . ?
C2' B7' B12' 103.0(4) . . ?
B11' B7' Co3 116.8(3) . . ?
B11' B7' H7' 120.9 . . ?
B8' B7' Co3 66.5(2) . . ?
B8' B7' H7' 122.4 . . ?
B8' B7' B11' 107.3(4) . . ?
B8' B7' B12' 59.9(3) . . ?
B12' B7' Co3 118.7(3) . . ?
B12' B7' H7' 121.3 . . ?
B12' B7' B11' 59.0(3) . . ?
Co3 B7 H7 111.4 . . ?
C2 B7 Co3 63.3(2) . . ?
C2 B7 B8 104.1(4) . . ?
C2 B7 H7 126.8 . . ?
C2 B7 B12 102.9(4) . . ?
C2 B7 B11 57.7(3) . . ?
B8 B7 Co3 66.3(2) . . ?
B8 B7 H7 122.5 . . ?
B8 B7 B12 60.1(3) . . ?
B8 B7 B11 107.0(4) . . ?
B12 B7 Co3 118.7(3) . . ?
B12 B7 H7 121.1 . . ?
B11 B7 Co3 116.5(3) . . ?
B11 B7 H7 121.2 . . ?
B11 B7 B12 58.9(3) . . ?
C2' B11' B7' 58.3(3) . . ?
C2' B11' H11' 124.6 . . ?
C2' B11' B6' 59.7(3) . . ?
C2' B11' B12' 104.3(4) . . ?
C2' B11' B10' 104.9(4) . . ?
B7' B11' H11' 121.2 . . ?
B6' B11' B7' 108.4(4) . . ?
B6' B11' H11' 121.5 . . ?
B6' B11' B10' 59.4(3) . . ?
B12' B11' B7' 60.3(3) . . ?
B12' B11' H11' 122.9 . . ?
B12' B11' B6' 107.1(4) . . ?
B12' B11' B10' 59.5(3) . . ?
B10' B11' B7' 108.2(4) . . ?
B10' B11' H11' 122.6 . . ?
Co3 B4' H4' 111.2 . . ?
C1' B4' Co3 63.3(2) . . ?
C1' B4' H4' 126.4 . . ?
C1' B4' B8' 104.6(4) . . ?
C1' B4' B5' 58.2(3) . . ?
C1' B4' B9' 103.3(4) . . ?
B8' B4' Co3 66.4(2) . . ?
B8' B4' H4' 122.1 . . ?
B8' B4' B5' 107.9(4) . . ?
B8' B4' B9' 60.4(3) . . ?
B5' B4' Co3 117.2(4) . . ?
B5' B4' H4' 120.6 . . ?
B5' B4' B9' 59.0(3) . . ?
B9' B4' Co3 119.0(3) . . ?
B9' B4' H4' 121.0 . . ?
Br8' B8' Co3 117.5(2) . . ?
B7' B8' Co3 63.8(2) . . ?
B7' B8' Br8' 126.3(3) . . ?
B7' B8' B12' 60.3(3) . . ?
B7' B8' B9' 107.9(4) . . ?
B4' B8' Co3 64.4(2) . . ?
B4' B8' Br8' 120.8(3) . . ?
B4' B8' B7' 107.8(3) . . ?
B4' B8' B12' 107.6(4) . . ?
B4' B8' B9' 60.1(3) . . ?
B12' B8' Co3 116.6(3) . . ?
B12' B8' Br8' 118.4(3) . . ?
B12' B8' B9' 59.5(3) . . ?
B9' B8' Co3 117.0(3) . . ?
B9' B8' Br8' 115.1(3) . . ?
B8 B12 B7 59.5(3) . . ?
B8 B12 H12 122.0 . . ?
B7 B12 H12 121.5 . . ?
B9 B12 B8 60.0(3) . . ?
B9 B12 B7 107.8(4) . . ?
B9 B12 H12 121.9 . . ?
B11 B12 B8 107.7(4) . . ?
B11 B12 B7 60.5(3) . . ?
B11 B12 H12 121.7 . . ?
B11 B12 B9 107.8(4) . . ?
B11 B12 B10 60.3(3) . . ?
B10 B12 B8 108.3(4) . . ?
B10 B12 B7 109.0(4) . . ?
B10 B12 H12 121.1 . . ?
B10 B12 B9 60.0(4) . . ?
B8 B9 H9 121.6 . . ?
B8 B9 B4 59.7(3) . . ?
B12 B9 B8 60.4(3) . . ?
B12 B9 H9 121.8 . . ?
B12 B9 B4 108.1(4) . . ?
B12 B9 B5 107.9(4) . . ?
B10 B9 B8 108.5(4) . . ?
B10 B9 B12 59.8(3) . . ?
B10 B9 H9 121.3 . . ?
B10 B9 B4 108.8(4) . . ?
B10 B9 B5 60.2(4) . . ?
B4 B9 H9 121.4 . . ?
B5 B9 B8 108.0(4) . . ?
B5 B9 H9 121.7 . . ?
B5 B9 B4 60.4(3) . . ?
C2' B6' B11' 57.9(3) . . ?
C2' B6' H6' 125.3 . . ?
C2' B6' B10' 104.6(4) . . ?
C2' B6' B5' 104.4(4) . . ?
C1' B6' C2' 56.4(3) . . ?
C1' B6' B11' 103.9(4) . . ?
C1' B6' H6' 125.0 . . ?
C1' B6' B10' 105.1(4) . . ?
C1' B6' B5' 58.7(3) . . ?
B11' B6' H6' 122.1 . . ?
B10' B6' B11' 60.7(3) . . ?
B10' B6' H6' 122.3 . . ?
B5' B6' B11' 108.9(4) . . ?
B5' B6' H6' 121.6 . . ?
B5' B6' B10' 60.8(4) . . ?
B7' B12' H12' 121.2 . . ?
B11' B12' B7' 60.7(3) . . ?
B11' B12' B8' 108.5(4) . . ?
B11' B12' H12' 121.3 . . ?
B11' B12' B9' 108.1(4) . . ?
B8' B12' B7' 59.8(3) . . ?
B8' B12' H12' 121.4 . . ?
B10' B12' B7' 109.4(4) . . ?
B10' B12' B11' 60.6(3) . . ?
B10' B12' B8' 108.7(4) . . ?
B10' B12' H12' 121.0 . . ?
B10' B12' B9' 59.7(3) . . ?
B9' B12' B7' 108.3(3) . . ?
B9' B12' B8' 60.4(3) . . ?
B9' B12' H12' 121.9 . . ?
C2 B11 B7 58.7(3) . . ?
C2 B11 B12 105.1(4) . . ?
C2 B11 H11 124.6 . . ?
C2 B11 B10 105.1(4) . . ?
C2 B11 B6 59.1(3) . . ?
B7 B11 H11 120.9 . . ?
B12 B11 B7 60.6(3) . . ?
B12 B11 H11 122.2 . . ?
B12 B11 B10 60.0(3) . . ?
B10 B11 B7 108.8(4) . . ?
B10 B11 H11 122.1 . . ?
B6 B11 B7 108.7(4) . . ?
B6 B11 B12 108.2(4) . . ?
B6 B11 H11 121.2 . . ?
B6 B11 B10 60.0(4) . . ?
B11' B10' H10' 121.9 . . ?
B6' B10' B11' 60.0(4) . . ?
B6' B10' B12' 107.8(4) . . ?
B6' B10' H10' 122.0 . . ?
B6' B10' B5' 59.5(4) . . ?
B6' B10' B9' 107.5(4) . . ?
B12' B10' B11' 59.8(3) . . ?
B12' B10' H10' 121.7 . . ?
B12' B10' B5' 107.6(4) . . ?
B5' B10' B11' 107.3(4) . . ?
B5' B10' H10' 122.3 . . ?
B9' B10' B11' 108.0(4) . . ?
B9' B10' B12' 60.4(3) . . ?
B9' B10' H10' 121.7 . . ?
B9' B10' B5' 59.6(3) . . ?
B12 B10 B9 60.2(3) . . ?
B12 B10 B11 59.7(3) . . ?
B12 B10 H10 121.7 . . ?
B12 B10 B5 108.0(4) . . ?
B9 B10 B11 107.4(4) . . ?
B9 B10 H10 121.7 . . ?
B9 B10 B5 60.1(4) . . ?
B11 B10 H10 122.4 . . ?
B11 B10 B5 107.1(4) . . ?
B6 B10 B12 107.5(4) . . ?
B6 B10 B9 107.6(4) . . ?
B6 B10 B11 59.5(4) . . ?
B6 B10 H10 122.2 . . ?
B6 B10 B5 59.5(4) . . ?
B5 B10 H10 122.0 . . ?
C1' B5' B4' 58.5(3) . . ?
C1' B5' B6' 59.2(3) . . ?
C1' B5' B10' 104.6(4) . . ?
C1' B5' H5' 124.8 . . ?
C1' B5' B9' 104.6(4) . . ?
B4' B5' H5' 121.1 . . ?
B6' B5' B4' 108.5(4) . . ?
B6' B5' B10' 59.7(4) . . ?
B6' B5' H5' 121.3 . . ?
B6' B5' B9' 107.8(4) . . ?
B10' B5' B4' 108.2(4) . . ?
B10' B5' H5' 122.6 . . ?
B9' B5' B4' 60.5(3) . . ?
B9' B5' B10' 59.7(3) . . ?
B9' B5' H5' 122.4 . . ?
Co3 B4 H4 111.5 . . ?
C1 B4 Co3 63.3(2) . . ?
C1 B4 B8 104.5(4) . . ?
C1 B4 B9 103.5(4) . . ?
C1 B4 H4 126.3 . . ?
C1 B4 B5 58.0(3) . . ?
B8 B4 Co3 66.3(2) . . ?
B8 B4 B9 59.7(3) . . ?
B8 B4 H4 122.6 . . ?
B8 B4 B5 107.2(4) . . ?
B9 B4 Co3 118.4(3) . . ?
B9 B4 H4 121.1 . . ?
B9 B4 B5 59.3(3) . . ?
B5 B4 Co3 116.6(3) . . ?
B5 B4 H4 120.8 . . ?
C2 B6 C1 57.0(3) . . ?
C2 B6 B11 58.4(3) . . ?
C2 B6 B10 105.0(4) . . ?
C2 B6 H6 124.7 . . ?
C2 B6 B5 104.6(4) . . ?
C1 B6 B11 104.5(4) . . ?
C1 B6 B10 104.9(4) . . ?
C1 B6 H6 124.9 . . ?
C1 B6 B5 58.3(3) . . ?
B11 B6 B10 60.5(4) . . ?
B11 B6 H6 121.9 . . ?
B11 B6 B5 108.7(5) . . ?
B10 B6 H6 122.5 . . ?
B5 B6 B10 60.7(4) . . ?
B5 B6 H6 121.8 . . ?
C1 B5 B9 104.2(4) . . ?
C1 B5 B10 105.2(4) . . ?
C1 B5 B4 57.9(3) . . ?
C1 B5 B6 59.7(3) . . ?
C1 B5 H5 124.7 . . ?
B9 B5 B10 59.6(4) . . ?
B9 B5 B4 60.2(3) . . ?
B9 B5 H5 122.9 . . ?
B10 B5 B4 108.2(4) . . ?
B10 B5 H5 122.3 . . ?
B4 B5 H5 121.5 . . ?
B6 B5 B9 107.4(4) . . ?
B6 B5 B10 59.8(4) . . ?
B6 B5 B4 108.1(4) . . ?
B6 B5 H5 121.4 . . ?
B4' B9' B8' 59.5(3) . . ?
B4' B9' H9' 121.7 . . ?
B8' B9' H9' 121.7 . . ?
B12' B9' B4' 107.6(4) . . ?
B12' B9' B8' 60.1(3) . . ?
B12' B9' H9' 122.1 . . ?
B10' B9' B4' 109.0(4) . . ?
B10' B9' B8' 108.6(4) . . ?
B10' B9' B12' 59.9(3) . . ?
B10' B9' H9' 121.0 . . ?
B5' B9' B4' 60.5(3) . . ?
B5' B9' B8' 108.3(4) . . ?
B5' B9' B12' 108.1(4) . . ?
B5' B9' B10' 60.8(3) . . ?
B5' B9' H9' 121.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co3 C2 C1 B4 52.6(3) . . . . ?
Co3 C2 C1 B6 160.2(3) . . . . ?
Co3 C2 C1 B5 121.9(4) . . . . ?
Co3 C2 B7 B8 -53.9(3) . . . . ?
Co3 C2 B7 B12 -115.9(3) . . . . ?
Co3 C2 B7 B11 -155.4(3) . . . . ?
Co3 C2 B11 B7 28.5(4) . . . . ?
Co3 C2 B11 B12 -12.2(5) . . . . ?
Co3 C2 B11 B10 -74.6(5) . . . . ?
Co3 C2 B11 B6 -114.7(4) . . . . ?
Co3 C2 B6 C1 -22.1(4) . . . . ?
Co3 C2 B6 B11 116.3(4) . . . . ?
Co3 C2 B6 B10 76.1(5) . . . . ?
Co3 C2 B6 B5 13.1(6) . . . . ?
Co3 C2' C1' B4' -52.4(3) . . . . ?
Co3 C2' C1' B6' -160.1(3) . . . . ?
Co3 C2' C1' B5' -121.2(4) . . . . ?
Co3 C2' B7' B11' 155.6(3) . . . . ?
Co3 C2' B7' B8' 54.0(3) . . . . ?
Co3 C2' B7' B12' 115.9(3) . . . . ?
Co3 C2' B11' B7' -28.3(4) . . . . ?
Co3 C2' B11' B6' 114.0(5) . . . . ?
Co3 C2' B11' B12' 12.4(6) . . . . ?
Co3 C2' B11' B10' 74.1(5) . . . . ?
Co3 C2' B6' C1' 22.3(4) . . . . ?
Co3 C2' B6' B11' -116.8(4) . . . . ?
Co3 C2' B6' B10' -76.3(5) . . . . ?
Co3 C2' B6' B5' -13.3(5) . . . . ?
Co3 C1 B4 B8 53.5(3) . . . . ?
Co3 C1 B4 B9 115.2(4) . . . . ?
Co3 C1 B4 B5 155.0(3) . . . . ?
Co3 C1 B6 C2 21.9(4) . . . . ?
Co3 C1 B6 B11 -13.7(6) . . . . ?
Co3 C1 B6 B10 -76.5(5) . . . . ?
Co3 C1 B6 B5 -117.1(4) . . . . ?
Co3 C1 B5 B9 11.1(6) . . . . ?
Co3 C1 B5 B10 72.9(5) . . . . ?
Co3 C1 B5 B4 -29.3(4) . . . . ?
Co3 C1 B5 B6 113.1(5) . . . . ?
Co3 B8 B7 C2 52.0(3) . . . . ?
Co3 B8 B7 B12 149.0(3) . . . . ?
Co3 B8 B7 B11 112.0(3) . . . . ?
Co3 B8 B12 B7 -31.4(3) . . . . ?
Co3 B8 B12 B9 107.2(4) . . . . ?
Co3 B8 B12 B11 6.5(5) . . . . ?
Co3 B8 B12 B10 70.3(5) . . . . ?
Co3 B8 B9 B12 -107.0(4) . . . . ?
Co3 B8 B9 B10 -70.1(5) . . . . ?
Co3 B8 B9 B4 31.4(3) . . . . ?
Co3 B8 B9 B5 -6.3(5) . . . . ?
Co3 B8 B4 C1 -51.7(3) . . . . ?
Co3 B8 B4 B9 -149.1(3) . . . . ?
Co3 B8 B4 B5 -112.1(4) . . . . ?
Co3 C1' B4' B8' -53.5(3) . . . . ?
Co3 C1' B4' B5' -155.7(3) . . . . ?
Co3 C1' B4' B9' -116.0(3) . . . . ?
Co3 C1' B6' C2' -22.4(4) . . . . ?
Co3 C1' B6' B11' 12.4(6) . . . . ?
Co3 C1' B6' B10' 75.3(5) . . . . ?
Co3 C1' B6' B5' 116.3(4) . . . . ?
Co3 C1' B5' B4' 28.2(4) . . . . ?
Co3 C1' B5' B6' -114.8(5) . . . . ?
Co3 C1' B5' B10' -74.4(5) . . . . ?
Co3 C1' B5' B9' -12.5(6) . . . . ?
Co3 B7' B11' C2' 24.4(3) . . . . ?
Co3 B7' B11' B6' -9.3(5) . . . . ?
Co3 B7' B11' B12' -108.9(4) . . . . ?
Co3 B7' B11' B10' -72.2(4) . . . . ?
Co3 B7' B8' Br8' -106.0(4) . . . . ?
Co3 B7' B8' B4' 48.5(3) . . . . ?
Co3 B7' B8' B12' 148.9(3) . . . . ?
Co3 B7' B8' B9' 111.9(3) . . . . ?
Co3 B7' B12' B11' 105.8(4) . . . . ?
Co3 B7' B12' B8' -32.7(3) . . . . ?
Co3 B7' B12' B10' 68.3(5) . . . . ?
Co3 B7' B12' B9' 4.8(5) . . . . ?
Co3 B7 B12 B8 32.6(3) . . . . ?
Co3 B7 B12 B9 -4.4(5) . . . . ?
Co3 B7 B12 B11 -105.2(4) . . . . ?
Co3 B7 B12 B10 -68.0(5) . . . . ?
Co3 B7 B11 C2 -24.6(3) . . . . ?
Co3 B7 B11 B12 109.1(4) . . . . ?
Co3 B7 B11 B10 72.1(5) . . . . ?
Co3 B7 B11 B6 8.3(5) . . . . ?
Co3 B4' B8' Br8' 108.0(3) . . . . ?
Co3 B4' B8' B7' -48.1(3) . . . . ?
Co3 B4' B8' B12' -111.7(3) . . . . ?
Co3 B4' B8' B9' -148.9(3) . . . . ?
Co3 B4' B5' C1' -24.4(3) . . . . ?
Co3 B4' B5' B6' 8.6(5) . . . . ?
Co3 B4' B5' B10' 71.9(5) . . . . ?
Co3 B4' B5' B9' 109.1(4) . . . . ?
Co3 B4' B9' B8' 32.7(3) . . . . ?
Co3 B4' B9' B12' -4.7(5) . . . . ?
Co3 B4' B9' B10' -68.1(5) . . . . ?
Co3 B4' B9' B5' -106.0(4) . . . . ?
Co3 B8' B12' B7' 31.2(3) . . . . ?
Co3 B8' B12' B11' -6.4(5) . . . . ?
Co3 B8' B12' B10' -70.8(4) . . . . ?
Co3 B8' B12' B9' -107.1(4) . . . . ?
Co3 B8' B9' B4' -31.6(3) . . . . ?
Co3 B8' B9' B12' 106.4(4) . . . . ?
Co3 B8' B9' B10' 70.0(4) . . . . ?
Co3 B8' B9' B5' 5.6(5) . . . . ?
Co3 B4 B5 C1 25.0(3) . . . . ?
Co3 B4 B5 B9 -108.7(4) . . . . ?
Co3 B4 B5 B10 -71.9(5) . . . . ?
Co3 B4 B5 B6 -8.7(6) . . . . ?
Br8 B8 B7 Co3 107.0(4) . . . . ?
Br8 B8 B7 C2 159.0(3) . . . . ?
Br8 B8 B7 B12 -104.0(4) . . . . ?
Br8 B8 B7 B11 -141.0(4) . . . . ?
Br8 B8 B12 B7 117.1(4) . . . . ?
Br8 B8 B12 B9 -104.3(4) . . . . ?
Br8 B8 B12 B11 154.9(4) . . . . ?
Br8 B8 B12 B10 -141.2(4) . . . . ?
Br8 B8 B9 B12 108.2(4) . . . . ?
Br8 B8 B9 B10 145.1(4) . . . . ?
Br8 B8 B9 B4 -113.5(4) . . . . ?
Br8 B8 B9 B5 -151.1(3) . . . . ?
Br8 B8 B4 Co3 -108.2(3) . . . . ?
Br8 B8 B4 C1 -159.8(3) . . . . ?
Br8 B8 B4 B9 102.8(4) . . . . ?
Br8 B8 B4 B5 139.7(4) . . . . ?
Br8' B8' B12' B7' -117.8(4) . . . . ?
Br8' B8' B12' B11' -155.4(3) . . . . ?
Br8' B8' B12' B10' 140.3(4) . . . . ?
Br8' B8' B12' B9' 103.9(4) . . . . ?
Br8' B8' B9' B4' 112.5(4) . . . . ?
Br8' B8' B9' B12' -109.5(4) . . . . ?
Br8' B8' B9' B10' -145.9(3) . . . . ?
Br8' B8' B9' B5' 149.7(4) . . . . ?
C2 C1 B4 Co3 -51.6(3) . . . . ?
C2 C1 B4 B8 1.9(5) . . . . ?
C2 C1 B4 B9 63.7(5) . . . . ?
C2 C1 B4 B5 103.4(4) . . . . ?
C2 C1 B6 B11 -35.7(4) . . . . ?
C2 C1 B6 B10 -98.4(4) . . . . ?
C2 C1 B6 B5 -139.0(4) . . . . ?
C2 C1 B5 B9 -64.3(5) . . . . ?
C2 C1 B5 B10 -2.4(6) . . . . ?
C2 C1 B5 B4 -104.6(4) . . . . ?
C2 C1 B5 B6 37.8(4) . . . . ?
C2 B7 B12 B8 99.0(4) . . . . ?
C2 B7 B12 B9 62.0(5) . . . . ?
C2 B7 B12 B11 -38.8(3) . . . . ?
C2 B7 B12 B10 -1.6(5) . . . . ?
C2 B7 B11 B12 133.7(4) . . . . ?
C2 B7 B11 B10 96.6(4) . . . . ?
C2 B7 B11 B6 32.9(4) . . . . ?
C2 B11 B10 B12 98.9(4) . . . . ?
C2 B11 B10 B9 60.9(5) . . . . ?
C2 B11 B10 B6 -39.6(4) . . . . ?
C2 B11 B10 B5 -2.4(5) . . . . ?
C2 B11 B6 C1 35.0(3) . . . . ?
C2 B11 B6 B10 134.1(4) . . . . ?
C2 B11 B6 B5 96.0(4) . . . . ?
C2 B6 B5 C1 -34.7(4) . . . . ?
C2 B6 B5 B9 61.9(5) . . . . ?
C2 B6 B5 B10 99.2(4) . . . . ?
C2 B6 B5 B4 -1.7(6) . . . . ?
C2' C1' B4' Co3 51.4(3) . . . . ?
C2' C1' B4' B8' -2.1(5) . . . . ?
C2' C1' B4' B5' -104.3(4) . . . . ?
C2' C1' B4' B9' -64.6(4) . . . . ?
C2' C1' B6' B11' 34.9(4) . . . . ?
C2' C1' B6' B10' 97.7(4) . . . . ?
C2' C1' B6' B5' 138.7(4) . . . . ?
C2' C1' B5' B4' 104.0(4) . . . . ?
C2' C1' B5' B6' -39.0(4) . . . . ?
C2' C1' B5' B10' 1.4(5) . . . . ?
C2' C1' B5' B9' 63.3(5) . . . . ?
C2' B7' B11' B6' -33.8(4) . . . . ?
C2' B7' B11' B12' -133.4(4) . . . . ?
C2' B7' B11' B10' -96.6(4) . . . . ?
C2' B7' B8' Co3 -52.1(3) . . . . ?
C2' B7' B8' Br8' -158.1(3) . . . . ?
C2' B7' B8' B4' -3.6(5) . . . . ?
C2' B7' B8' B12' 96.8(4) . . . . ?
C2' B7' B8' B9' 59.8(4) . . . . ?
C2' B7' B12' B11' 39.1(4) . . . . ?
C2' B7' B12' B8' -99.3(4) . . . . ?
C2' B7' B12' B10' 1.6(5) . . . . ?
C2' B7' B12' B9' -61.8(5) . . . . ?
C2' B11' B6' C1' -34.2(3) . . . . ?
C2' B11' B6' B10' -133.9(4) . . . . ?
C2' B11' B6' B5' -95.5(4) . . . . ?
C2' B11' B12' B7' -39.6(3) . . . . ?
C2' B11' B12' B8' -2.4(5) . . . . ?
C2' B11' B12' B10' 99.1(4) . . . . ?
C2' B11' B12' B9' 61.6(5) . . . . ?
C2' B11' B10' B6' 40.1(4) . . . . ?
C2' B11' B10' B12' -98.0(4) . . . . ?
C2' B11' B10' B5' 2.7(5) . . . . ?
C2' B11' B10' B9' -60.1(5) . . . . ?
C2' B6' B10' B11' -39.1(4) . . . . ?
C2' B6' B10' B12' -1.8(6) . . . . ?
C2' B6' B10' B5' 98.5(4) . . . . ?
C2' B6' B10' B9' 61.9(5) . . . . ?
C2' B6' B5' C1' 34.6(3) . . . . ?
C2' B6' B5' B4' 1.9(5) . . . . ?
C2' B6' B5' B10' -98.9(4) . . . . ?
C2' B6' B5' B9' -62.2(5) . . . . ?
C1 C2 B7 Co3 50.9(3) . . . . ?
C1 C2 B7 B8 -2.9(5) . . . . ?
C1 C2 B7 B12 -64.9(4) . . . . ?
C1 C2 B7 B11 -104.4(4) . . . . ?
C1 C2 B11 B7 104.1(4) . . . . ?
C1 C2 B11 B12 63.3(5) . . . . ?
C1 C2 B11 B10 1.0(5) . . . . ?
C1 C2 B11 B6 -39.1(4) . . . . ?
C1 C2 B6 B11 138.5(4) . . . . ?
C1 C2 B6 B10 98.2(4) . . . . ?
C1 C2 B6 B5 35.2(4) . . . . ?
C1 B4 B5 B9 -133.7(4) . . . . ?
C1 B4 B5 B10 -96.9(4) . . . . ?
C1 B4 B5 B6 -33.7(4) . . . . ?
C1 B6 B5 B9 96.6(4) . . . . ?
C1 B6 B5 B10 133.9(4) . . . . ?
C1 B6 B5 B4 33.0(4) . . . . ?
B8 B7 B12 B9 -37.0(4) . . . . ?
B8 B7 B12 B11 -137.8(4) . . . . ?
B8 B7 B12 B10 -100.6(4) . . . . ?
B8 B7 B11 C2 -96.1(4) . . . . ?
B8 B7 B11 B12 37.5(4) . . . . ?
B8 B7 B11 B10 0.5(5) . . . . ?
B8 B7 B11 B6 -63.2(5) . . . . ?
B8 B12 B9 B10 -138.8(4) . . . . ?
B8 B12 B9 B4 -37.1(4) . . . . ?
B8 B12 B9 B5 -101.0(4) . . . . ?
B8 B12 B11 C2 2.4(5) . . . . ?
B8 B12 B11 B7 -37.4(4) . . . . ?
B8 B12 B11 B10 101.4(4) . . . . ?
B8 B12 B11 B6 64.3(5) . . . . ?
B8 B12 B10 B9 37.0(4) . . . . ?
B8 B12 B10 B11 -100.4(4) . . . . ?
B8 B12 B10 B6 -63.6(5) . . . . ?
B8 B12 B10 B5 -0.8(5) . . . . ?
B8 B9 B10 B12 -37.2(4) . . . . ?
B8 B9 B10 B11 0.6(6) . . . . ?
B8 B9 B10 B6 63.4(5) . . . . ?
B8 B9 B10 B5 100.7(4) . . . . ?
B8 B9 B4 Co3 -32.3(4) . . . . ?
B8 B9 B4 C1 -99.1(4) . . . . ?
B8 B9 B4 B5 -138.1(4) . . . . ?
B8 B9 B5 C1 -1.9(5) . . . . ?
B8 B9 B5 B10 -101.4(4) . . . . ?
B8 B9 B5 B4 37.3(4) . . . . ?
B8 B9 B5 B6 -64.0(5) . . . . ?
B8 B4 B5 C1 96.6(4) . . . . ?
B8 B4 B5 B9 -37.1(4) . . . . ?
B8 B4 B5 B10 -0.3(5) . . . . ?
B8 B4 B5 B6 62.9(5) . . . . ?
C1' C2' B7' Co3 -51.6(3) . . . . ?
C1' C2' B7' B11' 104.0(4) . . . . ?
C1' C2' B7' B8' 2.4(5) . . . . ?
C1' C2' B7' B12' 64.3(4) . . . . ?
C1' C2' B11' B7' -104.3(4) . . . . ?
C1' C2' B11' B6' 38.0(4) . . . . ?
C1' C2' B11' B12' -63.7(5) . . . . ?
C1' C2' B11' B10' -1.9(5) . . . . ?
C1' C2' B6' B11' -139.1(4) . . . . ?
C1' C2' B6' B10' -98.6(5) . . . . ?
C1' C2' B6' B5' -35.6(4) . . . . ?
C1' B4' B8' Co3 51.7(3) . . . . ?
C1' B4' B8' Br8' 159.7(3) . . . . ?
C1' B4' B8' B7' 3.5(5) . . . . ?
C1' B4' B8' B12' -60.0(4) . . . . ?
C1' B4' B8' B9' -97.2(4) . . . . ?
C1' B4' B5' B6' 33.0(4) . . . . ?
C1' B4' B5' B10' 96.3(5) . . . . ?
C1' B4' B5' B9' 133.5(4) . . . . ?
C1' B4' B9' B8' 99.4(4) . . . . ?
C1' B4' B9' B12' 61.9(5) . . . . ?
C1' B4' B9' B10' -1.5(5) . . . . ?
C1' B4' B9' B5' -39.3(4) . . . . ?
C1' B6' B10' B11' -97.7(4) . . . . ?
C1' B6' B10' B12' -60.4(5) . . . . ?
C1' B6' B10' B5' 40.0(4) . . . . ?
C1' B6' B10' B9' 3.4(6) . . . . ?
C1' B6' B5' B4' -32.7(4) . . . . ?
C1' B6' B5' B10' -133.5(4) . . . . ?
C1' B6' B5' B9' -96.8(4) . . . . ?
C1' B5' B9' B4' 39.7(4) . . . . ?
C1' B5' B9' B8' 3.0(5) . . . . ?
C1' B5' B9' B12' -60.6(5) . . . . ?
C1' B5' B9' B10' -98.6(5) . . . . ?
B7' C2' C1' Co3 52.2(3) . . . . ?
B7' C2' C1' B4' -0.2(5) . . . . ?
B7' C2' C1' B6' -107.8(4) . . . . ?
B7' C2' C1' B5' -68.9(5) . . . . ?
B7' C2' B11' B6' 142.3(4) . . . . ?
B7' C2' B11' B12' 40.6(4) . . . . ?
B7' C2' B11' B10' 102.4(4) . . . . ?
B7' C2' B6' C1' 101.7(4) . . . . ?
B7' C2' B6' B11' -37.4(4) . . . . ?
B7' C2' B6' B10' 3.1(6) . . . . ?
B7' C2' B6' B5' 66.1(5) . . . . ?
B7' B11' B6' C2' 33.2(4) . . . . ?
B7' B11' B6' C1' -1.0(5) . . . . ?
B7' B11' B6' B10' -100.6(4) . . . . ?
B7' B11' B6' B5' -62.2(5) . . . . ?
B7' B11' B12' B8' 37.2(4) . . . . ?
B7' B11' B12' B10' 138.8(4) . . . . ?
B7' B11' B12' B9' 101.2(4) . . . . ?
B7' B11' B10' B6' 101.1(4) . . . . ?
B7' B11' B10' B12' -37.0(4) . . . . ?
B7' B11' B10' B5' 63.7(5) . . . . ?
B7' B11' B10' B9' 0.8(5) . . . . ?
B7' B8' B12' B11' -37.6(4) . . . . ?
B7' B8' B12' B10' -102.0(4) . . . . ?
B7' B8' B12' B9' -138.3(4) . . . . ?
B7' B8' B9' B4' -100.7(4) . . . . ?
B7' B8' B9' B12' 37.3(3) . . . . ?
B7' B8' B9' B10' 0.9(5) . . . . ?
B7' B8' B9' B5' -63.5(5) . . . . ?
B7' B12' B10' B11' 37.5(4) . . . . ?
B7' B12' B10' B6' 0.1(6) . . . . ?
B7' B12' B10' B5' -62.6(5) . . . . ?
B7' B12' B10' B9' -100.3(4) . . . . ?
B7' B12' B9' B4' 0.0(5) . . . . ?
B7' B12' B9' B8' -37.2(3) . . . . ?
B7' B12' B9' B10' 102.2(4) . . . . ?
B7' B12' B9' B5' 63.8(5) . . . . ?
B7 C2 C1 Co3 -51.9(3) . . . . ?
B7 C2 C1 B4 0.7(5) . . . . ?
B7 C2 C1 B6 108.3(4) . . . . ?
B7 C2 C1 B5 70.0(5) . . . . ?
B7 C2 B11 B12 -40.7(4) . . . . ?
B7 C2 B11 B10 -103.1(4) . . . . ?
B7 C2 B11 B6 -143.2(4) . . . . ?
B7 C2 B6 C1 -102.0(4) . . . . ?
B7 C2 B6 B11 36.5(4) . . . . ?
B7 C2 B6 B10 -3.8(5) . . . . ?
B7 C2 B6 B5 -66.8(5) . . . . ?
B7 B8 B12 B9 138.6(4) . . . . ?
B7 B8 B12 B11 37.9(4) . . . . ?
B7 B8 B12 B10 101.7(4) . . . . ?
B7 B8 B9 B12 -37.2(4) . . . . ?
B7 B8 B9 B10 -0.3(5) . . . . ?
B7 B8 B9 B4 101.1(4) . . . . ?
B7 B8 B9 B5 63.5(5) . . . . ?
B7 B8 B4 Co3 48.0(3) . . . . ?
B7 B8 B4 C1 -3.7(5) . . . . ?
B7 B8 B4 B9 -101.1(4) . . . . ?
B7 B8 B4 B5 -64.1(5) . . . . ?
B7 B12 B9 B8 36.7(4) . . . . ?
B7 B12 B9 B10 -102.0(4) . . . . ?
B7 B12 B9 B4 -0.4(6) . . . . ?
B7 B12 B9 B5 -64.3(5) . . . . ?
B7 B12 B11 C2 39.8(3) . . . . ?
B7 B12 B11 B10 138.8(4) . . . . ?
B7 B12 B11 B6 101.7(4) . . . . ?
B7 B12 B10 B9 100.1(4) . . . . ?
B7 B12 B10 B11 -37.3(4) . . . . ?
B7 B12 B10 B6 -0.5(5) . . . . ?
B7 B12 B10 B5 62.3(5) . . . . ?
B7 B11 B10 B12 37.3(4) . . . . ?
B7 B11 B10 B9 -0.7(6) . . . . ?
B7 B11 B10 B6 -101.2(4) . . . . ?
B7 B11 B10 B5 -64.0(5) . . . . ?
B7 B11 B6 C2 -32.7(4) . . . . ?
B7 B11 B6 C1 2.3(5) . . . . ?
B7 B11 B6 B10 101.4(4) . . . . ?
B7 B11 B6 B5 63.2(5) . . . . ?
B11' C2' C1' Co3 121.6(3) . . . . ?
B11' C2' C1' B4' 69.1(5) . . . . ?
B11' C2' C1' B6' -38.5(4) . . . . ?
B11' C2' C1' B5' 0.4(5) . . . . ?
B11' C2' B7' Co3 -155.6(3) . . . . ?
B11' C2' B7' B8' -101.6(4) . . . . ?
B11' C2' B7' B12' -39.8(4) . . . . ?
B11' C2' B6' C1' 139.1(4) . . . . ?
B11' C2' B6' B10' 40.5(4) . . . . ?
B11' C2' B6' B5' 103.5(4) . . . . ?
B11' B7' B8' Co3 -112.4(3) . . . . ?
B11' B7' B8' Br8' 141.6(4) . . . . ?
B11' B7' B8' B4' -63.9(4) . . . . ?
B11' B7' B8' B12' 36.6(3) . . . . ?
B11' B7' B8' B9' -0.4(5) . . . . ?
B11' B7' B12' B8' -138.4(4) . . . . ?
B11' B7' B12' B10' -37.5(4) . . . . ?
B11' B7' B12' B9' -100.9(4) . . . . ?
B11' B6' B10' B12' 37.3(4) . . . . ?
B11' B6' B10' B5' 137.7(4) . . . . ?
B11' B6' B10' B9' 101.1(4) . . . . ?
B11' B6' B5' C1' 95.1(4) . . . . ?
B11' B6' B5' B4' 62.4(5) . . . . ?
B11' B6' B5' B10' -38.3(4) . . . . ?
B11' B6' B5' B9' -1.6(5) . . . . ?
B11' B12' B10' B6' -37.4(4) . . . . ?
B11' B12' B10' B5' -100.2(4) . . . . ?
B11' B12' B10' B9' -137.9(4) . . . . ?
B11' B12' B9' B4' -64.3(5) . . . . ?
B11' B12' B9' B8' -101.5(4) . . . . ?
B11' B12' B9' B10' 38.0(4) . . . . ?
B11' B12' B9' B5' -0.4(5) . . . . ?
B11' B10' B5' C1' -2.5(5) . . . . ?
B11' B10' B5' B4' -63.6(5) . . . . ?
B11' B10' B5' B6' 37.6(4) . . . . ?
B11' B10' B5' B9' -101.1(4) . . . . ?
B11' B10' B9' B4' 62.1(5) . . . . ?
B11' B10' B9' B8' -1.1(5) . . . . ?
B11' B10' B9' B12' -37.6(4) . . . . ?
B11' B10' B9' B5' 99.9(4) . . . . ?
B4' C1' B6' C2' -102.4(4) . . . . ?
B4' C1' B6' B11' -67.5(5) . . . . ?
B4' C1' B6' B10' -4.7(6) . . . . ?
B4' C1' B6' B5' 36.3(4) . . . . ?
B4' C1' B5' B6' -143.0(4) . . . . ?
B4' C1' B5' B10' -102.6(4) . . . . ?
B4' C1' B5' B9' -40.7(4) . . . . ?
B4' B8' B12' B7' 100.8(4) . . . . ?
B4' B8' B12' B11' 63.2(5) . . . . ?
B4' B8' B12' B10' -1.1(5) . . . . ?
B4' B8' B12' B9' -37.5(3) . . . . ?
B4' B8' B9' B12' 138.0(4) . . . . ?
B4' B8' B9' B10' 101.6(4) . . . . ?
B4' B8' B9' B5' 37.2(4) . . . . ?
B4' B5' B9' B8' -36.7(4) . . . . ?
B4' B5' B9' B12' -100.3(4) . . . . ?
B4' B5' B9' B10' -138.3(4) . . . . ?
B8' B7' B11' C2' 96.4(4) . . . . ?
B8' B7' B11' B6' 62.6(5) . . . . ?
B8' B7' B11' B12' -37.0(3) . . . . ?
B8' B7' B11' B10' -0.2(5) . . . . ?
B8' B7' B12' B11' 138.4(4) . . . . ?
B8' B7' B12' B10' 100.9(4) . . . . ?
B8' B7' B12' B9' 37.5(4) . . . . ?
B8' B4' B5' C1' -96.5(4) . . . . ?
B8' B4' B5' B6' -63.4(5) . . . . ?
B8' B4' B5' B10' -0.2(5) . . . . ?
B8' B4' B5' B9' 37.0(4) . . . . ?
B8' B4' B9' B12' -37.5(4) . . . . ?
B8' B4' B9' B10' -100.9(4) . . . . ?
B8' B4' B9' B5' -138.8(4) . . . . ?
B8' B12' B10' B11' 101.2(4) . . . . ?
B8' B12' B10' B6' 63.8(5) . . . . ?
B8' B12' B10' B5' 1.0(5) . . . . ?
B8' B12' B10' B9' -36.7(4) . . . . ?
B8' B12' B9' B4' 37.2(4) . . . . ?
B8' B12' B9' B10' 139.4(4) . . . . ?
B8' B12' B9' B5' 101.1(4) . . . . ?
B12 B8 B7 Co3 -149.0(3) . . . . ?
B12 B8 B7 C2 -97.0(4) . . . . ?
B12 B8 B7 B11 -37.0(4) . . . . ?
B12 B8 B9 B10 36.9(4) . . . . ?
B12 B8 B9 B4 138.3(4) . . . . ?
B12 B8 B9 B5 100.7(4) . . . . ?
B12 B8 B4 Co3 111.9(3) . . . . ?
B12 B8 B4 C1 60.3(4) . . . . ?
B12 B8 B4 B9 -37.1(4) . . . . ?
B12 B8 B4 B5 -0.2(5) . . . . ?
B12 B7 B11 C2 -133.7(4) . . . . ?
B12 B7 B11 B10 -37.0(4) . . . . ?
B12 B7 B11 B6 -100.8(4) . . . . ?
B12 B9 B10 B11 37.8(4) . . . . ?
B12 B9 B10 B6 100.5(4) . . . . ?
B12 B9 B10 B5 137.8(4) . . . . ?
B12 B9 B4 Co3 5.1(6) . . . . ?
B12 B9 B4 C1 -61.6(5) . . . . ?
B12 B9 B4 B8 37.4(4) . . . . ?
B12 B9 B4 B5 -100.7(5) . . . . ?
B12 B9 B5 C1 62.0(5) . . . . ?
B12 B9 B5 B10 -37.6(4) . . . . ?
B12 B9 B5 B4 101.1(4) . . . . ?
B12 B9 B5 B6 -0.2(5) . . . . ?
B12 B11 B10 B9 -38.0(4) . . . . ?
B12 B11 B10 B6 -138.5(4) . . . . ?
B12 B11 B10 B5 -101.3(5) . . . . ?
B12 B11 B6 C2 -97.0(4) . . . . ?
B12 B11 B6 C1 -62.0(5) . . . . ?
B12 B11 B6 B10 37.1(4) . . . . ?
B12 B11 B6 B5 -1.1(5) . . . . ?
B12 B10 B6 C2 2.4(5) . . . . ?
B12 B10 B6 C1 61.6(5) . . . . ?
B12 B10 B6 B11 -36.8(4) . . . . ?
B12 B10 B6 B5 101.0(5) . . . . ?
B12 B10 B5 C1 -60.0(5) . . . . ?
B12 B10 B5 B9 37.8(4) . . . . ?
B12 B10 B5 B4 0.7(6) . . . . ?
B12 B10 B5 B6 -100.1(4) . . . . ?
B9 B8 B7 Co3 -112.1(4) . . . . ?
B9 B8 B7 C2 -60.1(4) . . . . ?
B9 B8 B7 B12 36.9(4) . . . . ?
B9 B8 B7 B11 -0.1(5) . . . . ?
B9 B8 B12 B7 -138.6(4) . . . . ?
B9 B8 B12 B11 -100.8(5) . . . . ?
B9 B8 B12 B10 -37.0(4) . . . . ?
B9 B8 B4 Co3 149.1(3) . . . . ?
B9 B8 B4 C1 97.4(4) . . . . ?
B9 B8 B4 B5 37.0(4) . . . . ?
B9 B12 B11 C2 -61.0(5) . . . . ?
B9 B12 B11 B7 -100.8(4) . . . . ?
B9 B12 B11 B10 38.0(4) . . . . ?
B9 B12 B11 B6 0.9(5) . . . . ?
B9 B12 B10 B11 -137.4(4) . . . . ?
B9 B12 B10 B6 -100.6(4) . . . . ?
B9 B12 B10 B5 -37.8(4) . . . . ?
B9 B10 B6 C2 -61.0(5) . . . . ?
B9 B10 B6 C1 -1.8(5) . . . . ?
B9 B10 B6 B11 -100.3(4) . . . . ?
B9 B10 B6 B5 37.6(4) . . . . ?
B9 B10 B5 C1 -97.7(4) . . . . ?
B9 B10 B5 B4 -37.1(4) . . . . ?
B9 B10 B5 B6 -137.9(4) . . . . ?
B9 B4 B5 C1 133.7(4) . . . . ?
B9 B4 B5 B10 36.8(4) . . . . ?
B9 B4 B5 B6 100.1(5) . . . . ?
B6' C2' C1' Co3 160.1(3) . . . . ?
B6' C2' C1' B4' 107.6(4) . . . . ?
B6' C2' C1' B5' 38.9(4) . . . . ?
B6' C2' B7' Co3 -118.9(4) . . . . ?
B6' C2' B7' B11' 36.8(4) . . . . ?
B6' C2' B7' B8' -64.8(5) . . . . ?
B6' C2' B7' B12' -3.0(5) . . . . ?
B6' C2' B11' B7' -142.3(4) . . . . ?
B6' C2' B11' B12' -101.7(4) . . . . ?
B6' C2' B11' B10' -39.9(4) . . . . ?
B6' C1' B4' Co3 119.8(4) . . . . ?
B6' C1' B4' B8' 66.3(5) . . . . ?
B6' C1' B4' B5' -35.9(4) . . . . ?
B6' C1' B4' B9' 3.9(5) . . . . ?
B6' C1' B5' B4' 143.0(4) . . . . ?
B6' C1' B5' B10' 40.4(4) . . . . ?
B6' C1' B5' B9' 102.3(5) . . . . ?
B6' B11' B12' B7' -101.8(4) . . . . ?
B6' B11' B12' B8' -64.6(5) . . . . ?
B6' B11' B12' B10' 36.9(4) . . . . ?
B6' B11' B12' B9' -0.6(5) . . . . ?
B6' B11' B10' B12' -138.1(4) . . . . ?
B6' B11' B10' B5' -37.4(4) . . . . ?
B6' B11' B10' B9' -100.3(4) . . . . ?
B6' B10' B5' C1' -40.1(4) . . . . ?
B6' B10' B5' B4' -101.2(4) . . . . ?
B6' B10' B5' B9' -138.8(4) . . . . ?
B6' B10' B9' B4' -1.2(6) . . . . ?
B6' B10' B9' B8' -64.4(5) . . . . ?
B6' B10' B9' B12' -100.9(5) . . . . ?
B6' B10' B9' B5' 36.6(4) . . . . ?
B6' B5' B9' B4' 101.6(4) . . . . ?
B6' B5' B9' B8' 64.9(5) . . . . ?
B6' B5' B9' B12' 1.2(5) . . . . ?
B6' B5' B9' B10' -36.7(4) . . . . ?
B12' B7' B11' C2' 133.4(4) . . . . ?
B12' B7' B11' B6' 99.6(5) . . . . ?
B12' B7' B11' B10' 36.7(4) . . . . ?
B12' B7' B8' Co3 -148.9(3) . . . . ?
B12' B7' B8' Br8' 105.0(4) . . . . ?
B12' B7' B8' B4' -100.5(4) . . . . ?
B12' B7' B8' B9' -37.0(3) . . . . ?
B12' B11' B6' C2' 96.8(4) . . . . ?
B12' B11' B6' C1' 62.6(5) . . . . ?
B12' B11' B6' B10' -37.0(4) . . . . ?
B12' B11' B6' B5' 1.4(5) . . . . ?
B12' B11' B10' B6' 138.1(4) . . . . ?
B12' B11' B10' B5' 100.7(4) . . . . ?
B12' B11' B10' B9' 37.9(4) . . . . ?
B12' B8' B9' B4' -138.0(4) . . . . ?
B12' B8' B9' B10' -36.4(4) . . . . ?
B12' B8' B9' B5' -100.8(4) . . . . ?
B12' B10' B5' C1' 60.5(5) . . . . ?
B12' B10' B5' B4' -0.5(6) . . . . ?
B12' B10' B5' B6' 100.7(4) . . . . ?
B12' B10' B5' B9' -38.1(4) . . . . ?
B12' B10' B9' B4' 99.7(4) . . . . ?
B12' B10' B9' B8' 36.5(3) . . . . ?
B12' B10' B9' B5' 137.5(4) . . . . ?
B11 C2 C1 Co3 -121.0(4) . . . . ?
B11 C2 C1 B4 -68.4(5) . . . . ?
B11 C2 C1 B6 39.3(4) . . . . ?
B11 C2 C1 B5 0.9(6) . . . . ?
B11 C2 B7 Co3 155.4(3) . . . . ?
B11 C2 B7 B8 101.5(4) . . . . ?
B11 C2 B7 B12 39.5(3) . . . . ?
B11 C2 B6 C1 -138.5(4) . . . . ?
B11 C2 B6 B10 -40.3(4) . . . . ?
B11 C2 B6 B5 -103.3(5) . . . . ?
B11 B7 B12 B8 137.8(4) . . . . ?
B11 B7 B12 B9 100.8(5) . . . . ?
B11 B7 B12 B10 37.2(4) . . . . ?
B11 B12 B9 B8 100.6(4) . . . . ?
B11 B12 B9 B10 -38.2(4) . . . . ?
B11 B12 B9 B4 63.5(5) . . . . ?
B11 B12 B9 B5 -0.4(5) . . . . ?
B11 B12 B10 B9 137.4(4) . . . . ?
B11 B12 B10 B6 36.8(4) . . . . ?
B11 B12 B10 B5 99.6(5) . . . . ?
B11 B10 B6 C2 39.3(4) . . . . ?
B11 B10 B6 C1 98.4(4) . . . . ?
B11 B10 B6 B5 137.8(4) . . . . ?
B11 B10 B5 C1 2.9(6) . . . . ?
B11 B10 B5 B9 100.7(4) . . . . ?
B11 B10 B5 B4 63.6(5) . . . . ?
B11 B10 B5 B6 -37.2(4) . . . . ?
B11 B6 B5 C1 -95.8(4) . . . . ?
B11 B6 B5 B9 0.8(5) . . . . ?
B11 B6 B5 B10 38.1(4) . . . . ?
B11 B6 B5 B4 -62.8(5) . . . . ?
B10' B11' B6' C2' 133.9(4) . . . . ?
B10' B11' B6' C1' 99.7(5) . . . . ?
B10' B11' B6' B5' 38.4(4) . . . . ?
B10' B11' B12' B7' -138.8(4) . . . . ?
B10' B11' B12' B8' -101.5(4) . . . . ?
B10' B11' B12' B9' -37.5(4) . . . . ?
B10' B6' B5' C1' 133.5(4) . . . . ?
B10' B6' B5' B4' 100.7(4) . . . . ?
B10' B6' B5' B9' 36.7(4) . . . . ?
B10' B12' B9' B4' -102.2(4) . . . . ?
B10' B12' B9' B8' -139.4(4) . . . . ?
B10' B12' B9' B5' -38.4(4) . . . . ?
B10' B5' B9' B4' 138.3(4) . . . . ?
B10' B5' B9' B8' 101.6(4) . . . . ?
B10' B5' B9' B12' 38.0(4) . . . . ?
B10 B12 B9 B8 138.8(4) . . . . ?
B10 B12 B9 B4 101.6(5) . . . . ?
B10 B12 B9 B5 37.8(4) . . . . ?
B10 B12 B11 C2 -99.0(4) . . . . ?
B10 B12 B11 B7 -138.8(4) . . . . ?
B10 B12 B11 B6 -37.1(4) . . . . ?
B10 B9 B4 Co3 68.5(5) . . . . ?
B10 B9 B4 C1 1.8(5) . . . . ?
B10 B9 B4 B8 100.9(4) . . . . ?
B10 B9 B4 B5 -37.2(4) . . . . ?
B10 B9 B5 C1 99.5(4) . . . . ?
B10 B9 B5 B4 138.7(4) . . . . ?
B10 B9 B5 B6 37.4(4) . . . . ?
B10 B11 B6 C2 -134.1(4) . . . . ?
B10 B11 B6 C1 -99.1(4) . . . . ?
B10 B11 B6 B5 -38.2(4) . . . . ?
B10 B6 B5 C1 -133.9(4) . . . . ?
B10 B6 B5 B9 -37.3(4) . . . . ?
B10 B6 B5 B4 -100.9(5) . . . . ?
B5' C1' B4' Co3 155.7(3) . . . . ?
B5' C1' B4' B8' 102.2(4) . . . . ?
B5' C1' B4' B9' 39.7(4) . . . . ?
B5' C1' B6' C2' -138.7(4) . . . . ?
B5' C1' B6' B11' -103.9(4) . . . . ?
B5' C1' B6' B10' -41.0(4) . . . . ?
B5' B4' B8' Co3 112.5(4) . . . . ?
B5' B4' B8' Br8' -139.5(4) . . . . ?
B5' B4' B8' B7' 64.4(5) . . . . ?
B5' B4' B8' B12' 0.8(5) . . . . ?
B5' B4' B8' B9' -36.4(4) . . . . ?
B5' B4' B9' B8' 138.8(4) . . . . ?
B5' B4' B9' B12' 101.3(4) . . . . ?
B5' B4' B9' B10' 37.9(4) . . . . ?
B5' B6' B10' B11' -137.7(4) . . . . ?
B5' B6' B10' B12' -100.4(4) . . . . ?
B5' B6' B10' B9' -36.6(4) . . . . ?
B5' B10' B9' B4' -37.8(4) . . . . ?
B5' B10' B9' B8' -101.0(4) . . . . ?
B5' B10' B9' B12' -137.5(4) . . . . ?
B4 C1 B6 C2 101.7(4) . . . . ?
B4 C1 B6 B11 66.0(5) . . . . ?
B4 C1 B6 B10 3.3(6) . . . . ?
B4 C1 B6 B5 -37.3(4) . . . . ?
B4 C1 B5 B9 40.3(4) . . . . ?
B4 C1 B5 B10 102.2(5) . . . . ?
B4 C1 B5 B6 142.4(4) . . . . ?
B4 B8 B7 Co3 -48.0(3) . . . . ?
B4 B8 B7 C2 4.0(5) . . . . ?
B4 B8 B7 B12 101.0(4) . . . . ?
B4 B8 B7 B11 64.0(4) . . . . ?
B4 B8 B12 B7 -101.1(4) . . . . ?
B4 B8 B12 B9 37.6(4) . . . . ?
B4 B8 B12 B11 -63.2(5) . . . . ?
B4 B8 B12 B10 0.6(5) . . . . ?
B4 B8 B9 B12 -138.3(4) . . . . ?
B4 B8 B9 B10 -101.4(5) . . . . ?
B4 B8 B9 B5 -37.6(4) . . . . ?
B4 B9 B10 B12 -100.5(4) . . . . ?
B4 B9 B10 B11 -62.7(6) . . . . ?
B4 B9 B10 B6 0.0(6) . . . . ?
B4 B9 B10 B5 37.3(4) . . . . ?
B4 B9 B5 C1 -39.2(4) . . . . ?
B4 B9 B5 B10 -138.7(4) . . . . ?
B4 B9 B5 B6 -101.3(4) . . . . ?
B6 C2 C1 Co3 -160.2(3) . . . . ?
B6 C2 C1 B4 -107.6(4) . . . . ?
B6 C2 C1 B5 -38.3(4) . . . . ?
B6 C2 B7 Co3 119.3(4) . . . . ?
B6 C2 B7 B8 65.4(5) . . . . ?
B6 C2 B7 B12 3.4(5) . . . . ?
B6 C2 B7 B11 -36.0(4) . . . . ?
B6 C2 B11 B7 143.2(4) . . . . ?
B6 C2 B11 B12 102.5(4) . . . . ?
B6 C2 B11 B10 40.1(4) . . . . ?
B6 C1 B4 Co3 -118.4(4) . . . . ?
B6 C1 B4 B8 -65.0(5) . . . . ?
B6 C1 B4 B9 -3.2(5) . . . . ?
B6 C1 B4 B5 36.5(4) . . . . ?
B6 C1 B5 B9 -102.1(4) . . . . ?
B6 C1 B5 B10 -40.2(4) . . . . ?
B6 C1 B5 B4 -142.4(4) . . . . ?
B6 B11 B10 B12 138.5(4) . . . . ?
B6 B11 B10 B9 100.5(5) . . . . ?
B6 B11 B10 B5 37.3(4) . . . . ?
B6 B10 B5 C1 40.2(4) . . . . ?
B6 B10 B5 B9 137.9(4) . . . . ?
B6 B10 B5 B4 100.8(4) . . . . ?
B5 C1 B4 Co3 -155.0(3) . . . . ?
B5 C1 B4 B8 -101.5(4) . . . . ?
B5 C1 B4 B9 -39.7(4) . . . . ?
B5 C1 B6 C2 139.0(4) . . . . ?
B5 C1 B6 B11 103.3(5) . . . . ?
B5 C1 B6 B10 40.6(4) . . . . ?
B5 B9 B10 B12 -137.8(4) . . . . ?
B5 B9 B10 B11 -100.0(5) . . . . ?
B5 B9 B10 B6 -37.3(4) . . . . ?
B5 B9 B4 Co3 105.8(4) . . . . ?
B5 B9 B4 C1 39.1(4) . . . . ?
B5 B9 B4 B8 138.1(4) . . . . ?
B5 B10 B6 C2 -98.6(4) . . . . ?
B5 B10 B6 C1 -39.4(4) . . . . ?
B5 B10 B6 B11 -137.8(4) . . . . ?
B9' B4' B8' Co3 148.9(3) . . . . ?
B9' B4' B8' Br8' -103.1(4) . . . . ?
B9' B4' B8' B7' 100.8(4) . . . . ?
B9' B4' B8' B12' 37.2(4) . . . . ?
B9' B4' B5' C1' -133.5(4) . . . . ?
B9' B4' B5' B6' -100.5(5) . . . . ?
B9' B4' B5' B10' -37.2(4) . . . . ?
B9' B8' B12' B7' 138.3(4) . . . . ?
B9' B8' B12' B11' 100.7(4) . . . . ?
B9' B8' B12' B10' 36.3(4) . . . . ?
B9' B12' B10' B11' 137.9(4) . . . . ?
B9' B12' B10' B6' 100.5(5) . . . . ?
B9' B12' B10' B5' 37.7(4) . . . . ?
B9' B10' B5' C1' 98.6(4) . . . . ?
B9' B10' B5' B4' 37.5(4) . . . . ?
B9' B10' B5' B6' 138.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.475
_oxdiff_exptl_absorpt_empirical_full_min 0.828
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.44(2)
2 0.56(2)

