# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_gr732-10m-gg
_database_code_depnum_ccdc_archive 'CCDC 2370281'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Institute of Inorganic Chemistry of the Czech Academy of Sciences
Czech Republic
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H20 B18 Co N2, C4 H12 N'
_chemical_formula_sum            'C10 H32 B18 Co N3'
_chemical_formula_weight         447.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H32 N3 Co'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.3386(3)
_cell_length_b                   10.7908(2)
_cell_length_c                   20.2460(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4661.86(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19173
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.6070
_cell_measurement_theta_min      4.1210
_shelx_estimated_absorpt_T_max   0.724
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    5.764
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 -2 1 0.0364
3 3 12 0.0419
-7 -2 -11 0.0389
-13 3 3 0.0337
4 -7 -2 0.0273
-3 -6 6 0.0312
3 6 -6 0.0312
-7 5 5 0.0430
9 0 -10 0.0527
13 -1 3 0.0322
-12 0 -6 0.0379
10 -5 -2 0.0312
5 -3 10 0.0386
1 0 13 0.0398
-5 -5 -8 0.0312
-13 -3 -2 0.0349
12 3 2 0.0361
3 5 8 0.0405
-9 -5 1 0.0258
5 6 2 0.0349
2 0 -13 0.0457
9 -5 5 0.0281
-8 4 -8 0.0384

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
13.4004 -1.7372 0.6207 -0.1691 -0.6937 -0.7002
2.6579 2.9281 11.6744 -0.1806 -0.7622 0.6216
-6.7175 -2.1008 -10.7999 0.2183 0.9149 -0.3396
-12.6335 2.5271 2.5536 0.1194 0.4843 0.8667
4.0849 -6.6267 -1.7681 -0.6617 0.1600 -0.7325
-3.4140 -5.9748 6.0394 -0.9723 0.2333 0.0110
3.4140 5.9748 -6.0394 0.9723 -0.2333 -0.0110
-6.9383 5.3537 5.3415 0.3420 -0.0836 0.9360
9.1928 -0.1555 -9.8261 0.4661 -0.1104 -0.8778
13.2911 -0.9698 3.2136 -0.1988 -0.8293 -0.5222
-12.1216 -0.0786 -6.3561 0.2258 0.9412 0.2513
10.2066 -4.5861 -2.2098 -0.3814 -0.2634 -0.8861
5.4811 -3.3245 10.3296 -0.8240 -0.5665 -0.0080
1.2953 0.0842 13.0854 -0.5761 -0.6066 0.5478
-5.3532 -5.0133 -7.6517 -0.2518 0.8505 -0.4619
-12.8038 -2.5188 -1.6660 -0.2688 0.9065 0.3256
12.4703 2.8046 2.2398 0.2741 -0.9247 -0.2640
2.7629 5.1682 8.4816 0.2208 -0.7462 0.6281
-8.6920 -5.3948 1.4885 -0.7231 0.6859 0.0818
4.9699 6.4806 1.6299 0.6904 -0.6554 0.3062
1.5412 0.2343 -13.0544 0.6235 0.4310 -0.6523
9.0932 -4.6139 4.8237 -0.7073 -0.4844 -0.5149
-7.5961 4.1297 -7.7884 0.7923 0.5436 0.2770

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34211
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.001
_diffrn_reflns_theta_min         4.144
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -60.00   0.50   10.00    --  -49.64 -68.00-151.00  114
  2  ω    -12.00  19.00   0.50   10.00    --  -49.64  68.00 -19.00   62
  3  ω     65.00  91.00   0.50   10.00    --   49.64  68.00 -19.00   52
  4  ω     -3.00  26.00   0.50   10.00    --   49.64 -68.00-151.00   58
  5  ω    -45.00 -18.00   0.50   40.00    --  -90.00  68.00 -19.00   54
  6  ω   -145.00-115.00   0.50   40.00    --  -90.00 -68.00-151.00   60
  7  ω    100.00 178.00   0.50   40.00    --  107.54  68.00 -19.00  156
  8  ω     42.00  80.00   0.50   40.00    --  107.54 -68.00-151.00   76
  9  ω   -117.00 -81.00   0.50   10.00    --  -49.64-125.00 -90.00   72
 10  ω   -120.00 -95.00   0.50   10.00    --  -49.64 -77.00 -30.00   50
 11  ω   -120.00 -90.00   0.50   10.00    --  -49.64 -77.00  90.00   60
 12  ω   -119.00 -89.00   0.50   10.00    --  -49.64 -77.00 -90.00   60
 13  ω    -86.00 -34.00   0.50   40.00    --  -90.00 125.00  30.00  104
 14  ω    -66.00 -18.00   0.50   40.00    --  -90.00  57.00  30.00   96
 15  ω   -118.00 -93.00   0.50   40.00    --  -90.00 -99.00   0.00   50
 16  ω    -66.00 -18.00   0.50   40.00    --  -90.00  57.00-180.00   96
 17  ω   -132.00 -91.00   0.50   40.00    --  -90.00 -99.00 -90.00   82
 18  ω    -66.00 -26.00   0.50   40.00    --  -90.00  57.00 -60.00   80
 19  ω    -63.00 -27.00   0.50   40.00    --  -90.00  57.00 150.00   72
 20  ω    -62.00 -21.00   0.50   40.00    --  -90.00 125.00   0.00   82
 21  ω   -146.00-101.00   0.50   40.00    --  -90.00 -77.00 -90.00   90
 22  ω    113.00 139.00   0.50   40.00    --  107.54  37.00 -90.00   52
 23  ω    106.00 143.00   0.50   40.00    --  107.54 125.00 150.00   74
 24  ω     36.00  62.00   0.50   40.00    --  107.54 -57.00  60.00   52
 25  ω     36.00  62.00   0.50   40.00    --  107.54 -57.00  30.00   52
 26  ω     75.00 107.00   0.50   40.00    --  107.54 -99.00   0.00   64
 27  ω     36.00  61.00   0.50   40.00    --  107.54 -57.00 -90.00   50
 28  ω    145.00 176.00   0.50   40.00    --  107.54  37.00 -90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0043317000
_diffrn_orient_matrix_UB_12      0.1145822000
_diffrn_orient_matrix_UB_13      -0.0451947000
_diffrn_orient_matrix_UB_21      -0.0561032000
_diffrn_orient_matrix_UB_22      -0.0479252000
_diffrn_orient_matrix_UB_23      -0.0404958000
_diffrn_orient_matrix_UB_31      -0.0452479000
_diffrn_orient_matrix_UB_32      0.0704022000
_diffrn_orient_matrix_UB_33      0.0458904000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4486
_reflns_number_total             4798
_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 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.066
_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)+(0.0725P)²+4.9509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1283
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
2.b Boron cage BH refined with riding coordinates:
 C1'(H1'), C2'(H2'), B3(H3), B7'(H7'), B11(H11), B6(H6), B7(H7), B4'(H4'),
 B8'(H8'), B4(H4), B10(H10), B5(H5), B12(H12), B5'(H5'), B9'(H9'), B9(H9),
 B6'(H6'), B12'(H12'), B10'(H10'), 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
Co3 Co 0.66191(2) 0.80819(3) 0.73549(2) 0.01406(12) Uani 1 1 d . . . . .
N3 N 0.52491(9) 1.27235(19) 0.61744(9) 0.0226(4) Uani 1 1 d . . . . .
N2 N 0.58762(9) 0.55417(19) 0.95274(10) 0.0288(4) Uani 1 1 d . . . . .
N1 N 0.84203(9) 0.7835(2) 0.76783(10) 0.0247(4) Uani 1 1 d . . . . .
C1' C 0.70422(10) 0.69681(19) 0.66685(11) 0.0178(4) Uani 1 1 d . . . . .
H1' H 0.738838 0.638003 0.694167 0.021 Uiso 1 1 calc R U . . .
C2 C 0.79184(10) 0.79315(19) 0.78786(11) 0.0186(4) Uani 1 1 d . . . . .
C1 C 0.72840(10) 0.81129(19) 0.81108(11) 0.0173(4) Uani 1 1 d . . . . .
C3 C 0.60906(10) 0.6326(2) 0.92206(11) 0.0207(4) Uani 1 1 d . . . . .
C2' C 0.71666(10) 0.8436(2) 0.65421(10) 0.0187(4) Uani 1 1 d . . . . .
H2' H 0.760179 0.890154 0.672657 0.022 Uiso 1 1 calc R U . . .
C8 C 0.63487(10) 0.7335(2) 0.88333(10) 0.0182(4) Uani 1 1 d . . . . .
B3 B 0.67506(11) 0.6930(2) 0.81357(12) 0.0165(5) Uani 1 1 d . . . . .
H3 H 0.684057 0.595766 0.796741 0.020 Uiso 1 1 calc R U . . .
B7' B 0.64961(11) 0.9274(2) 0.65357(12) 0.0185(5) Uani 1 1 d . . . . .
H7' H 0.644912 1.026675 0.668958 0.022 Uiso 1 1 calc R U . . .
B11 B 0.60935(11) 0.9271(2) 0.79698(12) 0.0182(5) Uani 1 1 d . . . . .
H11 H 0.575110 0.986944 0.769791 0.022 Uiso 1 1 calc R U . . .
B6 B 0.69296(11) 0.9525(2) 0.79585(12) 0.0174(4) Uani 1 1 d . . . . .
H6 H 0.714616 1.028464 0.765827 0.021 Uiso 1 1 calc R U . . .
B7 B 0.59717(10) 0.7633(2) 0.80771(11) 0.0166(4) Uani 1 1 d . . . . .
H7 H 0.554663 0.713617 0.788930 0.020 Uiso 1 1 calc R U . . .
B4' B 0.62658(11) 0.6645(2) 0.67606(12) 0.0180(5) Uani 1 1 d . . . . .
H4' H 0.606328 0.587513 0.706373 0.022 Uiso 1 1 calc R U . . .
C5 C 0.59344(12) 1.2770(4) 0.60184(14) 0.0443(7) Uani 1 1 d . . . . .
H5A H 0.605562 1.201498 0.578159 0.066 Uiso 1 1 calc R U . . .
H5B H 0.617440 1.283055 0.642980 0.066 Uiso 1 1 calc R U . . .
H5C H 0.602180 1.349462 0.574157 0.066 Uiso 1 1 calc R U . . .
B8' B 0.58797(11) 0.8137(2) 0.66598(13) 0.0189(5) Uani 1 1 d . . . . .
H8' H 0.541577 0.836912 0.688699 0.023 Uiso 1 1 calc R U . . .
B4 B 0.71356(11) 0.7537(2) 0.88817(12) 0.0175(5) Uani 1 1 d . . . . .
H4 H 0.746756 0.696465 0.918236 0.021 Uiso 1 1 calc R U . . .
B10 B 0.64961(11) 0.9855(2) 0.86909(13) 0.0207(5) Uani 1 1 d . . . . .
H10 H 0.641703 1.082773 0.886473 0.025 Uiso 1 1 calc R U . . .
B5 B 0.72440(11) 0.9148(2) 0.87682(12) 0.0190(5) Uani 1 1 d . . . . .
H5 H 0.765519 0.964614 0.898643 0.023 Uiso 1 1 calc R U . . .
B12 B 0.59158(11) 0.8678(2) 0.87679(12) 0.0196(5) Uani 1 1 d . . . . .
H12 H 0.545037 0.884535 0.900754 0.024 Uiso 1 1 calc R U . . .
B5' B 0.66774(11) 0.6307(2) 0.60075(13) 0.0217(5) Uani 1 1 d . . . . .
H5' H 0.674806 0.532956 0.583724 0.026 Uiso 1 1 calc R U . . .
B9' B 0.59386(11) 0.7055(2) 0.59859(13) 0.0206(5) Uani 1 1 d . . . . .
H9' H 0.551046 0.657263 0.579565 0.025 Uiso 1 1 calc R U . . .
B9 B 0.66172(10) 0.8623(2) 0.92554(12) 0.0188(5) Uani 1 1 d . . . . .
H9 H 0.660335 0.876012 0.980356 0.023 Uiso 1 1 calc R U . . .
C4 C 0.51286(14) 1.1630(3) 0.66013(15) 0.0398(6) Uani 1 1 d . . . . .
H4A H 0.540088 1.166623 0.699063 0.060 Uiso 1 1 calc R U . . .
H4B H 0.521610 1.086974 0.635293 0.060 Uiso 1 1 calc R U . . .
H4C H 0.468915 1.163155 0.674213 0.060 Uiso 1 1 calc R U . . .
B6' B 0.72677(12) 0.7433(2) 0.58848(12) 0.0217(5) Uani 1 1 d . . . . .
H6' H 0.772628 0.720730 0.564412 0.026 Uiso 1 1 calc R U . . .
B12' B 0.60792(11) 0.8672(2) 0.58440(12) 0.0214(5) Uani 1 1 d . . . . .
H12' H 0.574498 0.926608 0.555837 0.026 Uiso 1 1 calc R U . . .
B10' B 0.65526(11) 0.7535(2) 0.54409(12) 0.0209(5) Uani 1 1 d . . . . .
H10' H 0.652680 0.737562 0.489500 0.025 Uiso 1 1 calc R U . . .
B11' B 0.69012(11) 0.8888(2) 0.57839(12) 0.0215(5) Uani 1 1 d . . . . .
H11' H 0.711882 0.962161 0.546668 0.026 Uiso 1 1 calc R U . . .
C6 C 0.48777(14) 1.2662(4) 0.55612(14) 0.0465(7) Uani 1 1 d . . . . .
H6A H 0.498538 1.190538 0.531873 0.070 Uiso 1 1 calc R U . . .
H6B H 0.497051 1.338691 0.528651 0.070 Uiso 1 1 calc R U . . .
H6C H 0.443040 1.265283 0.567078 0.070 Uiso 1 1 calc R U . . .
C7 C 0.50768(16) 1.3872(3) 0.65561(17) 0.0471(7) Uani 1 1 d . . . . .
H7A H 0.515225 1.460482 0.628176 0.071 Uiso 1 1 calc R U . . .
H7B H 0.533324 1.392115 0.695677 0.071 Uiso 1 1 calc R U . . .
H7C H 0.463273 1.383608 0.667814 0.071 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' 2.047(2) . ?
Co3 C1 2.087(2) . ?
Co3 C2' 2.054(2) . ?
Co3 B3 2.030(2) . ?
Co3 B7' 2.115(2) . ?
Co3 B11 2.110(2) . ?
Co3 B6 2.088(2) . ?
Co3 B7 2.069(2) . ?
Co3 B4' 2.102(2) . ?
Co3 B8' 2.115(2) . ?
N3 C5 1.497(3) . ?
N3 C4 1.485(3) . ?
N3 C6 1.474(3) . ?
N3 C7 1.506(3) . ?
N2 C3 1.145(3) . ?
N1 C2 1.150(3) . ?
C1' H1' 1.1200 . ?
C1' C2' 1.626(3) . ?
C1' B4' 1.703(3) . ?
C1' B5' 1.704(3) . ?
C1' B6' 1.732(3) . ?
C2 C1 1.446(3) . ?
C1 B3 1.711(3) . ?
C1 B6 1.729(3) . ?
C1 B4 1.709(3) . ?
C1 B5 1.739(3) . ?
C3 C8 1.450(3) . ?
C2' H2' 1.1200 . ?
C2' B7' 1.693(3) . ?
C2' B6' 1.729(3) . ?
C2' B11' 1.707(3) . ?
C8 B3 1.709(3) . ?
C8 B7 1.759(3) . ?
C8 B4 1.696(3) . ?
C8 B12 1.723(3) . ?
C8 B9 1.729(3) . ?
B3 H3 1.1200 . ?
B3 B7 1.830(3) . ?
B3 B4 1.840(3) . ?
B7' H7' 1.1200 . ?
B7' B8' 1.816(3) . ?
B7' B12' 1.782(3) . ?
B7' B11' 1.799(3) . ?
B11 H11 1.1200 . ?
B11 B6 1.805(3) . ?
B11 B7 1.800(3) . ?
B11 B10 1.807(3) . ?
B11 B12 1.779(3) . ?
B6 H6 1.1200 . ?
B6 B10 1.783(3) . ?
B6 B5 1.817(3) . ?
B7 H7 1.1200 . ?
B7 B12 1.801(3) . ?
B4' H4' 1.1200 . ?
B4' B8' 1.819(3) . ?
B4' B5' 1.797(4) . ?
B4' B9' 1.773(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
B8' H8' 1.1200 . ?
B8' B9' 1.800(4) . ?
B8' B12' 1.801(4) . ?
B4 H4 1.1200 . ?
B4 B5 1.768(3) . ?
B4 B9 1.780(3) . ?
B10 H10 1.1200 . ?
B10 B5 1.776(3) . ?
B10 B12 1.781(3) . ?
B10 B9 1.772(4) . ?
B5 H5 1.1200 . ?
B5 B9 1.756(3) . ?
B12 H12 1.1200 . ?
B12 B9 1.794(3) . ?
B5' H5' 1.1200 . ?
B5' B9' 1.772(3) . ?
B5' B6' 1.767(4) . ?
B5' B10' 1.773(4) . ?
B9' H9' 1.1200 . ?
B9' B12' 1.793(4) . ?
B9' B10' 1.789(3) . ?
B9 H9 1.1200 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
B6' H6' 1.1200 . ?
B6' B10' 1.774(3) . ?
B6' B11' 1.766(4) . ?
B12' H12' 1.1200 . ?
B12' B10' 1.786(4) . ?
B12' B11' 1.774(3) . ?
B10' H10' 1.1200 . ?
B10' B11' 1.780(4) . ?
B11' H11' 1.1200 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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 101.97(8) . . ?
C1' Co3 C2' 46.72(8) . . ?
C1' Co3 B7' 83.08(9) . . ?
C1' Co3 B11 172.63(9) . . ?
C1' Co3 B6 134.06(9) . . ?
C1' Co3 B7 129.54(9) . . ?
C1' Co3 B4' 48.44(9) . . ?
C1' Co3 B8' 83.90(9) . . ?
C1 Co3 B7' 130.50(9) . . ?
C1 Co3 B11 85.35(9) . . ?
C1 Co3 B6 48.94(8) . . ?
C1 Co3 B4' 132.48(9) . . ?
C1 Co3 B8' 174.01(9) . . ?
C2' Co3 C1 101.41(9) . . ?
C2' Co3 B7' 47.88(9) . . ?
C2' Co3 B11 131.45(9) . . ?
C2' Co3 B6 98.61(9) . . ?
C2' Co3 B7 171.68(9) . . ?
C2' Co3 B4' 83.25(9) . . ?
C2' Co3 B8' 83.45(9) . . ?
B3 Co3 C1' 96.22(9) . . ?
B3 Co3 C1 49.08(9) . . ?
B3 Co3 C2' 131.22(9) . . ?
B3 Co3 B7' 179.10(10) . . ?
B3 Co3 B11 89.21(10) . . ?
B3 Co3 B6 87.54(9) . . ?
B3 Co3 B7 53.03(10) . . ?
B3 Co3 B4' 92.52(9) . . ?
B3 Co3 B8' 129.67(10) . . ?
B11 Co3 B7' 91.54(9) . . ?
B11 Co3 B8' 88.80(9) . . ?
B6 Co3 B7' 92.55(9) . . ?
B6 Co3 B11 50.94(9) . . ?
B6 Co3 B4' 177.47(9) . . ?
B6 Co3 B8' 127.25(9) . . ?
B7 Co3 C1 86.53(9) . . ?
B7 Co3 B7' 127.86(9) . . ?
B7 Co3 B11 51.00(9) . . ?
B7 Co3 B6 88.46(9) . . ?
B7 Co3 B4' 89.56(9) . . ?
B7 Co3 B8' 88.78(10) . . ?
B4' Co3 B7' 87.43(10) . . ?
B4' Co3 B11 126.53(9) . . ?
B4' Co3 B8' 51.11(9) . . ?
B8' Co3 B7' 50.86(9) . . ?
C5 N3 C7 108.6(2) . . ?
C4 N3 C5 108.6(2) . . ?
C4 N3 C7 108.2(2) . . ?
C6 N3 C5 110.4(2) . . ?
C6 N3 C4 111.2(2) . . ?
C6 N3 C7 109.8(2) . . ?
Co3 C1' H1' 106.8 . . ?
C2' C1' Co3 66.86(10) . . ?
C2' C1' H1' 121.5 . . ?
C2' C1' B4' 112.03(16) . . ?
C2' C1' B5' 111.01(17) . . ?
C2' C1' B6' 61.87(14) . . ?
B4' C1' Co3 67.46(11) . . ?
B4' C1' H1' 118.1 . . ?
B4' C1' B5' 63.65(13) . . ?
B4' C1' B6' 115.45(16) . . ?
B5' C1' Co3 125.26(14) . . ?
B5' C1' H1' 116.9 . . ?
B5' C1' B6' 61.89(14) . . ?
B6' C1' Co3 125.06(14) . . ?
B6' C1' H1' 115.7 . . ?
N1 C2 C1 177.0(2) . . ?
C2 C1 Co3 113.31(15) . . ?
C2 C1 B3 122.10(17) . . ?
C2 C1 B6 118.07(17) . . ?
C2 C1 B4 114.90(17) . . ?
C2 C1 B5 112.43(17) . . ?
B3 C1 Co3 63.73(10) . . ?
B3 C1 B6 111.83(16) . . ?
B3 C1 B5 115.07(17) . . ?
B6 C1 Co3 65.55(10) . . ?
B6 C1 B5 63.19(13) . . ?
B4 C1 Co3 122.53(14) . . ?
B4 C1 B3 65.09(14) . . ?
B4 C1 B6 113.71(16) . . ?
B4 C1 B5 61.68(13) . . ?
B5 C1 Co3 122.54(13) . . ?
N2 C3 C8 178.7(2) . . ?
Co3 C2' H2' 106.7 . . ?
C1' C2' Co3 66.42(11) . . ?
C1' C2' H2' 121.3 . . ?
C1' C2' B7' 112.56(16) . . ?
C1' C2' B6' 62.08(14) . . ?
C1' C2' B11' 111.46(17) . . ?
B7' C2' Co3 67.96(11) . . ?
B7' C2' H2' 117.6 . . ?
B7' C2' B6' 115.73(17) . . ?
B7' C2' B11' 63.89(14) . . ?
B6' C2' Co3 124.83(14) . . ?
B6' C2' H2' 115.7 . . ?
B11' C2' Co3 125.78(14) . . ?
B11' C2' H2' 116.5 . . ?
B11' C2' B6' 61.87(14) . . ?
C3 C8 B3 116.44(18) . . ?
C3 C8 B7 115.71(17) . . ?
C3 C8 B4 116.18(18) . . ?
C3 C8 B12 117.98(17) . . ?
C3 C8 B9 117.52(18) . . ?
B3 C8 B7 63.69(13) . . ?
B3 C8 B12 114.87(17) . . ?
B3 C8 B9 116.59(16) . . ?
B4 C8 B3 65.41(14) . . ?
B4 C8 B7 118.65(16) . . ?
B4 C8 B12 115.28(17) . . ?
B4 C8 B9 62.61(13) . . ?
B12 C8 B7 62.27(13) . . ?
B12 C8 B9 62.61(13) . . ?
B9 C8 B7 115.80(17) . . ?
Co3 B3 H3 111.1 . . ?
C1 B3 Co3 67.19(11) . . ?
C1 B3 H3 125.2 . . ?
C1 B3 B7 107.05(16) . . ?
C1 B3 B4 57.42(13) . . ?
C8 B3 Co3 114.67(14) . . ?
C8 B3 C1 99.64(16) . . ?
C8 B3 H3 125.2 . . ?
C8 B3 B7 59.48(13) . . ?
C8 B3 B4 56.95(13) . . ?
B7 B3 Co3 64.57(11) . . ?
B7 B3 H3 121.6 . . ?
B7 B3 B4 108.13(16) . . ?
B4 B3 Co3 118.87(14) . . ?
B4 B3 H3 120.5 . . ?
Co3 B7' H7' 112.0 . . ?
C2' B7' Co3 64.17(11) . . ?
C2' B7' H7' 125.8 . . ?
C2' B7' B8' 104.48(16) . . ?
C2' B7' B12' 103.47(17) . . ?
C2' B7' B11' 58.45(13) . . ?
B8' B7' Co3 64.57(11) . . ?
B8' B7' H7' 122.9 . . ?
B12' B7' Co3 117.15(15) . . ?
B12' B7' H7' 121.5 . . ?
B12' B7' B8' 60.04(14) . . ?
B12' B7' B11' 59.37(13) . . ?
B11' B7' Co3 117.58(15) . . ?
B11' B7' H7' 120.0 . . ?
B11' B7' B8' 107.97(17) . . ?
Co3 B11 H11 114.0 . . ?
B6 B11 Co3 63.89(10) . . ?
B6 B11 H11 123.4 . . ?
B6 B11 B10 59.16(13) . . ?
B7 B11 Co3 63.31(10) . . ?
B7 B11 H11 122.1 . . ?
B7 B11 B6 107.08(15) . . ?
B7 B11 B10 108.29(16) . . ?
B10 B11 Co3 115.84(14) . . ?
B10 B11 H11 120.4 . . ?
B12 B11 Co3 115.51(14) . . ?
B12 B11 H11 121.0 . . ?
B12 B11 B6 106.08(16) . . ?
B12 B11 B7 60.42(13) . . ?
B12 B11 B10 59.54(14) . . ?
Co3 B6 H6 111.0 . . ?
C1 B6 Co3 65.51(10) . . ?
C1 B6 B11 107.20(16) . . ?
C1 B6 H6 124.1 . . ?
C1 B6 B10 104.73(16) . . ?
C1 B6 B5 58.68(13) . . ?
B11 B6 Co3 65.18(10) . . ?
B11 B6 H6 121.7 . . ?
B11 B6 B5 108.62(16) . . ?
B10 B6 Co3 118.09(14) . . ?
B10 B6 B11 60.48(13) . . ?
B10 B6 H6 121.3 . . ?
B10 B6 B5 59.09(13) . . ?
B5 B6 Co3 118.55(14) . . ?
B5 B6 H6 120.1 . . ?
Co3 B7 H7 114.4 . . ?
C8 B7 Co3 110.64(13) . . ?
C8 B7 B3 56.83(12) . . ?
C8 B7 B11 102.60(16) . . ?
C8 B7 H7 125.4 . . ?
C8 B7 B12 57.89(13) . . ?
B3 B7 Co3 62.40(10) . . ?
B3 B7 H7 124.0 . . ?
B11 B7 Co3 65.68(11) . . ?
B11 B7 B3 106.47(16) . . ?
B11 B7 H7 123.1 . . ?
B11 B7 B12 59.21(13) . . ?
B12 B7 Co3 116.51(14) . . ?
B12 B7 B3 105.61(16) . . ?
B12 B7 H7 120.6 . . ?
Co3 B4' H4' 111.8 . . ?
C1' B4' Co3 64.09(10) . . ?
C1' B4' H4' 125.9 . . ?
C1' B4' B8' 104.33(16) . . ?
C1' B4' B5' 58.21(13) . . ?
C1' B4' B9' 103.60(16) . . ?
B8' B4' Co3 64.81(11) . . ?
B8' B4' H4' 122.9 . . ?
B5' B4' Co3 117.40(14) . . ?
B5' B4' H4' 120.2 . . ?
B5' B4' B8' 107.81(17) . . ?
B9' B4' Co3 117.62(15) . . ?
B9' B4' H4' 121.2 . . ?
B9' B4' B8' 60.11(14) . . ?
B9' B4' B5' 59.51(14) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Co3 B8' H8' 113.1 . . ?
B7' B8' Co3 64.58(10) . . ?
B7' B8' B4' 106.57(16) . . ?
B7' B8' H8' 123.1 . . ?
B4' B8' Co3 64.07(11) . . ?
B4' B8' H8' 123.5 . . ?
B9' B8' Co3 115.73(14) . . ?
B9' B8' B7' 106.42(17) . . ?
B9' B8' B4' 58.67(13) . . ?
B9' B8' H8' 121.2 . . ?
B9' B8' B12' 59.73(14) . . ?
B12' B8' Co3 116.29(14) . . ?
B12' B8' B7' 59.03(13) . . ?
B12' B8' B4' 106.22(17) . . ?
B12' B8' H8' 120.9 . . ?
C1 B4 B3 57.49(12) . . ?
C1 B4 H4 125.4 . . ?
C1 B4 B5 60.00(13) . . ?
C1 B4 B9 105.31(17) . . ?
C8 B4 C1 100.22(15) . . ?
C8 B4 B3 57.64(12) . . ?
C8 B4 H4 125.9 . . ?
C8 B4 B5 104.38(16) . . ?
C8 B4 B9 59.60(13) . . ?
B3 B4 H4 122.1 . . ?
B5 B4 B3 107.56(16) . . ?
B5 B4 H4 122.0 . . ?
B5 B4 B9 59.31(14) . . ?
B9 B4 B3 107.81(16) . . ?
B9 B4 H4 121.7 . . ?
B11 B10 H10 120.6 . . ?
B6 B10 B11 60.36(13) . . ?
B6 B10 H10 121.8 . . ?
B5 B10 B11 110.39(17) . . ?
B5 B10 B6 61.41(13) . . ?
B5 B10 H10 120.7 . . ?
B5 B10 B12 108.11(17) . . ?
B12 B10 B11 59.43(13) . . ?
B12 B10 B6 106.93(17) . . ?
B12 B10 H10 122.4 . . ?
B9 B10 B11 109.19(17) . . ?
B9 B10 B6 108.12(17) . . ?
B9 B10 H10 121.5 . . ?
B9 B10 B5 59.32(13) . . ?
B9 B10 B12 60.65(14) . . ?
C1 B5 B6 58.13(12) . . ?
C1 B5 B4 58.32(13) . . ?
C1 B5 B10 104.63(16) . . ?
C1 B5 H5 124.9 . . ?
C1 B5 B9 105.08(17) . . ?
B6 B5 H5 122.5 . . ?
B4 B5 B6 106.81(16) . . ?
B4 B5 B10 108.43(17) . . ?
B4 B5 H5 121.5 . . ?
B10 B5 B6 59.50(13) . . ?
B10 B5 H5 122.2 . . ?
B9 B5 B6 107.33(16) . . ?
B9 B5 B4 60.68(14) . . ?
B9 B5 B10 60.23(14) . . ?
B9 B5 H5 122.0 . . ?
C8 B12 B11 104.95(16) . . ?
C8 B12 B7 59.84(13) . . ?
C8 B12 B10 103.51(16) . . ?
C8 B12 H12 125.3 . . ?
C8 B12 B9 58.86(13) . . ?
B11 B12 B7 60.37(13) . . ?
B11 B12 B10 61.03(14) . . ?
B11 B12 H12 121.6 . . ?
B11 B12 B9 109.50(17) . . ?
B7 B12 H12 119.8 . . ?
B10 B12 B7 109.43(17) . . ?
B10 B12 H12 122.6 . . ?
B10 B12 B9 59.43(14) . . ?
B9 B12 B7 110.57(16) . . ?
B9 B12 H12 120.5 . . ?
C1' B5' B4' 58.13(13) . . ?
C1' B5' H5' 125.0 . . ?
C1' B5' B9' 103.60(18) . . ?
C1' B5' B6' 59.82(14) . . ?
C1' B5' B10' 105.29(18) . . ?
B4' B5' H5' 121.2 . . ?
B9' B5' B4' 59.57(14) . . ?
B9' B5' H5' 122.8 . . ?
B9' B5' B10' 60.64(14) . . ?
B6' B5' B4' 109.14(18) . . ?
B6' B5' H5' 120.5 . . ?
B6' B5' B9' 108.51(18) . . ?
B6' B5' B10' 60.16(14) . . ?
B10' B5' B4' 108.89(18) . . ?
B10' B5' H5' 121.7 . . ?
B4' B9' B8' 61.22(14) . . ?
B4' B9' H9' 120.6 . . ?
B4' B9' B12' 108.57(17) . . ?
B4' B9' B10' 109.23(17) . . ?
B8' B9' H9' 120.4 . . ?
B5' B9' B4' 60.92(14) . . ?
B5' B9' B8' 109.81(17) . . ?
B5' B9' H9' 121.5 . . ?
B5' B9' B12' 107.36(17) . . ?
B5' B9' B10' 59.71(14) . . ?
B12' B9' B8' 60.16(14) . . ?
B12' B9' H9' 122.3 . . ?
B10' B9' B8' 109.33(17) . . ?
B10' B9' H9' 121.3 . . ?
B10' B9' B12' 59.82(14) . . ?
C8 B9 B4 57.79(12) . . ?
C8 B9 B10 103.64(17) . . ?
C8 B9 B5 103.53(16) . . ?
C8 B9 B12 58.53(13) . . ?
C8 B9 H9 125.9 . . ?
B4 B9 B12 107.83(17) . . ?
B4 B9 H9 121.6 . . ?
B10 B9 B4 108.07(17) . . ?
B10 B9 B12 59.92(14) . . ?
B10 B9 H9 122.4 . . ?
B5 B9 B4 60.01(13) . . ?
B5 B9 B10 60.45(14) . . ?
B5 B9 B12 108.41(17) . . ?
B5 B9 H9 122.3 . . ?
B12 B9 H9 121.3 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1' B6' B5' 58.29(14) . . ?
C1' B6' H6' 125.3 . . ?
C1' B6' B10' 104.07(17) . . ?
C1' B6' B11' 103.90(17) . . ?
C2' B6' C1' 56.05(12) . . ?
C2' B6' B5' 103.49(17) . . ?
C2' B6' H6' 125.4 . . ?
C2' B6' B10' 104.10(17) . . ?
C2' B6' B11' 58.47(13) . . ?
B5' B6' H6' 122.3 . . ?
B5' B6' B10' 60.08(14) . . ?
B10' B6' H6' 123.0 . . ?
B11' B6' B5' 108.17(17) . . ?
B11' B6' H6' 122.0 . . ?
B11' B6' B10' 60.35(14) . . ?
B7' B12' B8' 60.93(14) . . ?
B7' B12' B9' 108.21(17) . . ?
B7' B12' H12' 121.0 . . ?
B7' B12' B10' 109.10(17) . . ?
B8' B12' H12' 120.4 . . ?
B9' B12' B8' 60.11(14) . . ?
B9' B12' H12' 122.2 . . ?
B10' B12' B8' 109.43(17) . . ?
B10' B12' B9' 59.99(14) . . ?
B10' B12' H12' 121.2 . . ?
B11' B12' B7' 60.80(14) . . ?
B11' B12' B8' 109.82(17) . . ?
B11' B12' B9' 107.74(17) . . ?
B11' B12' H12' 121.3 . . ?
B11' B12' B10' 59.99(14) . . ?
B5' B10' B9' 59.65(14) . . ?
B5' B10' B6' 59.77(14) . . ?
B5' B10' B12' 107.61(17) . . ?
B5' B10' H10' 122.1 . . ?
B5' B10' B11' 107.34(17) . . ?
B9' B10' H10' 121.9 . . ?
B6' B10' B9' 107.42(17) . . ?
B6' B10' B12' 107.32(17) . . ?
B6' B10' H10' 122.2 . . ?
B6' B10' B11' 59.61(14) . . ?
B12' B10' B9' 60.19(14) . . ?
B12' B10' H10' 121.9 . . ?
B11' B10' B9' 107.63(17) . . ?
B11' B10' B12' 59.65(14) . . ?
B11' B10' H10' 122.1 . . ?
C2' B11' B7' 57.66(13) . . ?
C2' B11' B6' 59.66(14) . . ?
C2' B11' B12' 103.22(16) . . ?
C2' B11' B10' 104.76(17) . . ?
C2' B11' H11' 125.5 . . ?
B7' B11' H11' 121.4 . . ?
B6' B11' B7' 108.70(17) . . ?
B6' B11' B12' 108.22(17) . . ?
B6' B11' B10' 60.04(14) . . ?
B6' B11' H11' 120.7 . . ?
B12' B11' B7' 59.83(13) . . ?
B12' B11' B10' 60.35(14) . . ?
B12' B11' H11' 122.9 . . ?
B10' B11' B7' 108.61(17) . . ?
B10' B11' H11' 121.9 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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' B7' -51.33(14) . . . . ?
Co3 C1' C2' B6' -159.51(14) . . . . ?
Co3 C1' C2' B11' -120.93(15) . . . . ?
Co3 C1' B4' B8' 52.24(13) . . . . ?
Co3 C1' B4' B5' 154.55(15) . . . . ?
Co3 C1' B4' B9' 114.38(15) . . . . ?
Co3 C1' B5' B4' -29.09(17) . . . . ?
Co3 C1' B5' B9' 11.1(2) . . . . ?
Co3 C1' B5' B6' 114.83(18) . . . . ?
Co3 C1' B5' B10' 73.9(2) . . . . ?
Co3 C1' B6' C2' 23.16(15) . . . . ?
Co3 C1' B6' B5' -115.13(19) . . . . ?
Co3 C1' B6' B10' -74.5(2) . . . . ?
Co3 C1' B6' B11' -12.1(2) . . . . ?
Co3 C1 B3 C8 -112.83(14) . . . . ?
Co3 C1 B3 B7 -51.96(13) . . . . ?
Co3 C1 B3 B4 -152.92(14) . . . . ?
Co3 C1 B6 B11 51.40(12) . . . . ?
Co3 C1 B6 B10 114.53(14) . . . . ?
Co3 C1 B6 B5 153.10(14) . . . . ?
Co3 C1 B4 C8 -11.6(2) . . . . ?
Co3 C1 B4 B3 28.96(15) . . . . ?
Co3 C1 B4 B5 -112.40(17) . . . . ?
Co3 C1 B4 B9 -72.67(19) . . . . ?
Co3 C1 B5 B6 -29.25(15) . . . . ?
Co3 C1 B5 B4 112.38(17) . . . . ?
Co3 C1 B5 B10 9.5(2) . . . . ?
Co3 C1 B5 B9 72.04(19) . . . . ?
Co3 C2' B7' B8' -51.84(13) . . . . ?
Co3 C2' B7' B12' -113.91(15) . . . . ?
Co3 C2' B7' B11' -154.28(14) . . . . ?
Co3 C2' B6' C1' -23.01(15) . . . . ?
Co3 C2' B6' B5' 12.6(2) . . . . ?
Co3 C2' B6' B10' 74.6(2) . . . . ?
Co3 C2' B6' B11' 115.83(18) . . . . ?
Co3 C2' B11' B7' 29.73(17) . . . . ?
Co3 C2' B11' B6' -114.40(19) . . . . ?
Co3 C2' B11' B12' -10.8(2) . . . . ?
Co3 C2' B11' B10' -73.2(2) . . . . ?
Co3 B3 B7 C8 -144.79(14) . . . . ?
Co3 B3 B7 B11 -50.28(12) . . . . ?
Co3 B3 B7 B12 -112.14(15) . . . . ?
Co3 B3 B4 C1 -28.63(15) . . . . ?
Co3 B3 B4 C8 102.12(17) . . . . ?
Co3 B3 B4 B5 5.9(2) . . . . ?
Co3 B3 B4 B9 68.5(2) . . . . ?
Co3 B7' B8' B4' -49.72(13) . . . . ?
Co3 B7' B8' B9' -111.17(15) . . . . ?
Co3 B7' B8' B12' -149.01(15) . . . . ?
Co3 B7' B12' B8' 31.50(15) . . . . ?
Co3 B7' B12' B9' -6.9(2) . . . . ?
Co3 B7' B12' B10' -70.6(2) . . . . ?
Co3 B7' B12' B11' -107.52(17) . . . . ?
Co3 B7' B11' C2' -26.15(14) . . . . ?
Co3 B7' B11' B6' 6.1(2) . . . . ?
Co3 B7' B11' B12' 106.80(17) . . . . ?
Co3 B7' B11' B10' 69.9(2) . . . . ?
Co3 B11 B6 C1 -51.59(13) . . . . ?
Co3 B11 B6 B10 -149.10(14) . . . . ?
Co3 B11 B6 B5 -113.56(15) . . . . ?
Co3 B11 B7 C8 107.18(13) . . . . ?
Co3 B11 B7 B3 48.42(12) . . . . ?
Co3 B11 B7 B12 147.08(14) . . . . ?
Co3 B11 B10 B6 30.82(14) . . . . ?
Co3 B11 B10 B5 -6.2(2) . . . . ?
Co3 B11 B10 B12 -105.68(17) . . . . ?
Co3 B11 B10 B9 -69.61(19) . . . . ?
Co3 B11 B12 C8 8.9(2) . . . . ?
Co3 B11 B12 B7 -32.55(14) . . . . ?
Co3 B11 B12 B10 106.24(16) . . . . ?
Co3 B11 B12 B9 70.6(2) . . . . ?
Co3 B6 B10 B11 -31.89(15) . . . . ?
Co3 B6 B10 B5 108.17(17) . . . . ?
Co3 B6 B10 B12 6.4(2) . . . . ?
Co3 B6 B10 B9 70.33(19) . . . . ?
Co3 B6 B5 C1 27.95(14) . . . . ?
Co3 B6 B5 B4 -5.5(2) . . . . ?
Co3 B6 B5 B10 -107.39(17) . . . . ?
Co3 B6 B5 B9 -69.3(2) . . . . ?
Co3 B7 B12 C8 -98.75(16) . . . . ?
Co3 B7 B12 B11 33.60(14) . . . . ?
Co3 B7 B12 B10 -4.1(2) . . . . ?
Co3 B7 B12 B9 -67.7(2) . . . . ?
Co3 B4' B8' B7' 50.01(13) . . . . ?
Co3 B4' B8' B9' 149.46(14) . . . . ?
Co3 B4' B8' B12' 111.80(15) . . . . ?
Co3 B4' B5' C1' 25.81(15) . . . . ?
Co3 B4' B5' B9' -107.51(17) . . . . ?
Co3 B4' B5' B6' -6.8(2) . . . . ?
Co3 B4' B5' B10' -70.8(2) . . . . ?
Co3 B4' B9' B8' -31.27(15) . . . . ?
Co3 B4' B9' B5' 107.14(17) . . . . ?
Co3 B4' B9' B12' 7.2(2) . . . . ?
Co3 B4' B9' B10' 70.8(2) . . . . ?
Co3 B8' B9' B4' 30.49(14) . . . . ?
Co3 B8' B9' B5' -7.6(2) . . . . ?
Co3 B8' B9' B12' -106.74(17) . . . . ?
Co3 B8' B9' B10' -71.4(2) . . . . ?
Co3 B8' B12' B7' -31.24(15) . . . . ?
Co3 B8' B12' B9' 105.81(17) . . . . ?
Co3 B8' B12' B10' 70.3(2) . . . . ?
Co3 B8' B12' B11' 6.2(2) . . . . ?
C1' C2' B7' Co3 50.54(14) . . . . ?
C1' C2' B7' B8' -1.3(2) . . . . ?
C1' C2' B7' B12' -63.4(2) . . . . ?
C1' C2' B7' B11' -103.74(19) . . . . ?
C1' C2' B6' B5' 35.60(15) . . . . ?
C1' C2' B6' B10' 97.65(18) . . . . ?
C1' C2' B6' B11' 138.84(17) . . . . ?
C1' C2' B11' B7' 105.45(18) . . . . ?
C1' C2' B11' B6' -38.67(16) . . . . ?
C1' C2' B11' B12' 64.9(2) . . . . ?
C1' C2' B11' B10' 2.5(2) . . . . ?
C1' B4' B8' Co3 -51.80(12) . . . . ?
C1' B4' B8' B7' -1.8(2) . . . . ?
C1' B4' B8' B9' 97.65(17) . . . . ?
C1' B4' B8' B12' 60.00(19) . . . . ?
C1' B4' B5' B9' -133.32(18) . . . . ?
C1' B4' B5' B6' -32.61(16) . . . . ?
C1' B4' B5' B10' -96.64(18) . . . . ?
C1' B4' B9' B8' -98.89(17) . . . . ?
C1' B4' B9' B5' 39.51(15) . . . . ?
C1' B4' B9' B12' -60.5(2) . . . . ?
C1' B4' B9' B10' 3.1(2) . . . . ?
C1' B5' B9' B4' -39.47(15) . . . . ?
C1' B5' B9' B8' -1.3(2) . . . . ?
C1' B5' B9' B12' 62.5(2) . . . . ?
C1' B5' B9' B10' 100.10(18) . . . . ?
C1' B5' B6' C2' -34.59(14) . . . . ?
C1' B5' B6' B10' -133.27(18) . . . . ?
C1' B5' B6' B11' -95.42(18) . . . . ?
C1' B5' B10' B9' -97.23(18) . . . . ?
C1' B5' B10' B6' 40.74(16) . . . . ?
C1' B5' B10' B12' -59.4(2) . . . . ?
C1' B5' B10' B11' 3.4(2) . . . . ?
C1' B6' B10' B5' -39.69(16) . . . . ?
C1' B6' B10' B9' -2.4(2) . . . . ?
C1' B6' B10' B12' 61.0(2) . . . . ?
C1' B6' B10' B11' 98.19(18) . . . . ?
C1' B6' B11' C2' 34.23(14) . . . . ?
C1' B6' B11' B7' 2.7(2) . . . . ?
C1' B6' B11' B12' -60.7(2) . . . . ?
C1' B6' B11' B10' -98.47(17) . . . . ?
C2 C1 B3 Co3 -102.20(19) . . . . ?
C2 C1 B3 C8 144.97(19) . . . . ?
C2 C1 B3 B7 -154.16(19) . . . . ?
C2 C1 B3 B4 104.9(2) . . . . ?
C2 C1 B6 Co3 104.49(18) . . . . ?
C2 C1 B6 B11 155.89(18) . . . . ?
C2 C1 B6 B10 -140.98(19) . . . . ?
C2 C1 B6 B5 -102.4(2) . . . . ?
C2 C1 B4 C8 -156.04(17) . . . . ?
C2 C1 B4 B3 -115.5(2) . . . . ?
C2 C1 B4 B5 103.16(19) . . . . ?
C2 C1 B4 B9 142.88(18) . . . . ?
C2 C1 B5 B6 111.22(19) . . . . ?
C2 C1 B5 B4 -107.16(19) . . . . ?
C2 C1 B5 B10 149.96(18) . . . . ?
C2 C1 B5 B9 -147.50(18) . . . . ?
C1 B3 B7 Co3 53.50(13) . . . . ?
C1 B3 B7 C8 -91.28(17) . . . . ?
C1 B3 B7 B11 3.2(2) . . . . ?
C1 B3 B7 B12 -58.6(2) . . . . ?
C1 B3 B4 C8 130.75(17) . . . . ?
C1 B3 B4 B5 34.56(15) . . . . ?
C1 B3 B4 B9 97.13(18) . . . . ?
C1 B6 B10 B11 -101.68(16) . . . . ?
C1 B6 B10 B5 38.38(15) . . . . ?
C1 B6 B10 B12 -63.40(19) . . . . ?
C1 B6 B10 B9 0.5(2) . . . . ?
C1 B6 B5 B4 -33.50(15) . . . . ?
C1 B6 B5 B10 -135.34(17) . . . . ?
C1 B6 B5 B9 -97.29(18) . . . . ?
C1 B4 B5 B6 33.42(15) . . . . ?
C1 B4 B5 B10 96.15(18) . . . . ?
C1 B4 B5 B9 134.21(17) . . . . ?
C1 B4 B9 C8 93.02(16) . . . . ?
C1 B4 B9 B10 -2.0(2) . . . . ?
C1 B4 B9 B5 -40.06(15) . . . . ?
C1 B4 B9 B12 61.3(2) . . . . ?
C1 B5 B9 C8 -0.3(2) . . . . ?
C1 B5 B9 B4 39.18(15) . . . . ?
C1 B5 B9 B10 -98.46(17) . . . . ?
C1 B5 B9 B12 -61.2(2) . . . . ?
C3 C8 B3 Co3 142.10(16) . . . . ?
C3 C8 B3 C1 -148.67(18) . . . . ?
C3 C8 B3 B7 107.1(2) . . . . ?
C3 C8 B3 B4 -108.3(2) . . . . ?
C3 C8 B7 Co3 -141.35(16) . . . . ?
C3 C8 B7 B3 -108.3(2) . . . . ?
C3 C8 B7 B11 150.16(18) . . . . ?
C3 C8 B7 B12 109.6(2) . . . . ?
C3 C8 B4 C1 149.18(18) . . . . ?
C3 C8 B4 B3 108.7(2) . . . . ?
C3 C8 B4 B5 -149.40(18) . . . . ?
C3 C8 B4 B9 -109.0(2) . . . . ?
C3 C8 B12 B11 -147.67(18) . . . . ?
C3 C8 B12 B7 -106.0(2) . . . . ?
C3 C8 B12 B10 149.16(19) . . . . ?
C3 C8 B12 B9 108.3(2) . . . . ?
C3 C8 B9 B4 106.9(2) . . . . ?
C3 C8 B9 B10 -150.15(18) . . . . ?
C3 C8 B9 B5 147.48(18) . . . . ?
C3 C8 B9 B12 -109.0(2) . . . . ?
C2' C1' B4' Co3 -51.18(14) . . . . ?
C2' C1' B4' B8' 1.1(2) . . . . ?
C2' C1' B4' B5' 103.37(19) . . . . ?
C2' C1' B4' B9' 63.2(2) . . . . ?
C2' C1' B5' B4' -104.97(18) . . . . ?
C2' C1' B5' B9' -64.8(2) . . . . ?
C2' C1' B5' B6' 38.95(16) . . . . ?
C2' C1' B5' B10' -2.0(2) . . . . ?
C2' C1' B6' B5' -138.29(17) . . . . ?
C2' C1' B6' B10' -97.70(18) . . . . ?
C2' C1' B6' B11' -35.30(15) . . . . ?
C2' B7' B8' Co3 51.60(13) . . . . ?
C2' B7' B8' B4' 1.9(2) . . . . ?
C2' B7' B8' B9' -59.6(2) . . . . ?
C2' B7' B8' B12' -97.41(18) . . . . ?
C2' B7' B12' B8' 99.12(17) . . . . ?
C2' B7' B12' B9' 60.7(2) . . . . ?
C2' B7' B12' B10' -3.0(2) . . . . ?
C2' B7' B12' B11' -39.90(16) . . . . ?
C2' B7' B11' B6' 32.28(16) . . . . ?
C2' B7' B11' B12' 132.94(18) . . . . ?
C2' B7' B11' B10' 96.03(19) . . . . ?
C2' B6' B10' B5' -97.64(18) . . . . ?
C2' B6' B10' B9' -60.4(2) . . . . ?
C2' B6' B10' B12' 3.0(2) . . . . ?
C2' B6' B10' B11' 40.24(15) . . . . ?
C2' B6' B11' B7' -31.51(15) . . . . ?
C2' B6' B11' B12' -94.95(18) . . . . ?
C2' B6' B11' B10' -132.69(17) . . . . ?
C8 B3 B7 Co3 144.79(14) . . . . ?
C8 B3 B7 B11 94.51(17) . . . . ?
C8 B3 B7 B12 32.65(15) . . . . ?
C8 B3 B4 C1 -130.75(17) . . . . ?
C8 B3 B4 B5 -96.19(18) . . . . ?
C8 B3 B4 B9 -33.62(15) . . . . ?
C8 B7 B12 B11 132.35(16) . . . . ?
C8 B7 B12 B10 94.68(17) . . . . ?
C8 B7 B12 B9 31.02(16) . . . . ?
C8 B4 B5 C1 -93.64(16) . . . . ?
C8 B4 B5 B6 -60.22(19) . . . . ?
C8 B4 B5 B10 2.5(2) . . . . ?
C8 B4 B5 B9 40.57(15) . . . . ?
C8 B4 B9 B10 -95.02(17) . . . . ?
C8 B4 B9 B5 -133.08(17) . . . . ?
C8 B4 B9 B12 -31.69(15) . . . . ?
C8 B12 B9 B4 31.41(15) . . . . ?
C8 B12 B9 B10 132.38(17) . . . . ?
C8 B12 B9 B5 94.90(18) . . . . ?
B3 C1 B6 Co3 -45.10(14) . . . . ?
B3 C1 B6 B11 6.3(2) . . . . ?
B3 C1 B6 B10 69.4(2) . . . . ?
B3 C1 B6 B5 108.00(19) . . . . ?
B3 C1 B4 C8 -40.56(14) . . . . ?
B3 C1 B4 B5 -141.36(16) . . . . ?
B3 C1 B4 B9 -101.63(16) . . . . ?
B3 C1 B5 B6 -102.92(18) . . . . ?
B3 C1 B5 B4 38.71(16) . . . . ?
B3 C1 B5 B10 -64.2(2) . . . . ?
B3 C1 B5 B9 -1.6(2) . . . . ?
B3 C8 B7 Co3 -33.10(13) . . . . ?
B3 C8 B7 B11 -101.59(16) . . . . ?
B3 C8 B7 B12 -142.17(17) . . . . ?
B3 C8 B4 C1 40.48(14) . . . . ?
B3 C8 B4 B5 101.90(17) . . . . ?
B3 C8 B4 B9 142.33(17) . . . . ?
B3 C8 B12 B11 -4.4(2) . . . . ?
B3 C8 B12 B7 37.30(17) . . . . ?
B3 C8 B12 B10 -67.5(2) . . . . ?
B3 C8 B12 B9 -108.39(19) . . . . ?
B3 C8 B9 B4 -38.42(17) . . . . ?
B3 C8 B9 B10 64.5(2) . . . . ?
B3 C8 B9 B5 2.2(2) . . . . ?
B3 C8 B9 B12 105.68(19) . . . . ?
B3 B7 B12 C8 -32.21(15) . . . . ?
B3 B7 B12 B11 100.14(17) . . . . ?
B3 B7 B12 B10 62.5(2) . . . . ?
B3 B7 B12 B9 -1.2(2) . . . . ?
B3 B4 B5 C1 -33.53(15) . . . . ?
B3 B4 B5 B6 -0.1(2) . . . . ?
B3 B4 B5 B10 62.6(2) . . . . ?
B3 B4 B5 B9 100.68(17) . . . . ?
B3 B4 B9 C8 32.84(15) . . . . ?
B3 B4 B9 B10 -62.2(2) . . . . ?
B3 B4 B9 B5 -100.24(17) . . . . ?
B3 B4 B9 B12 1.1(2) . . . . ?
B7' C2' B6' C1' -103.09(19) . . . . ?
B7' C2' B6' B5' -67.5(2) . . . . ?
B7' C2' B6' B10' -5.4(2) . . . . ?
B7' C2' B6' B11' 35.75(17) . . . . ?
B7' C2' B11' B6' -144.12(17) . . . . ?
B7' C2' B11' B12' -40.55(16) . . . . ?
B7' C2' B11' B10' -102.93(18) . . . . ?
B7' B8' B9' B4' 99.71(17) . . . . ?
B7' B8' B9' B5' 61.6(2) . . . . ?
B7' B8' B9' B12' -37.52(15) . . . . ?
B7' B8' B9' B10' -2.2(2) . . . . ?
B7' B8' B12' B9' 137.05(17) . . . . ?
B7' B8' B12' B10' 101.59(18) . . . . ?
B7' B8' B12' B11' 37.47(17) . . . . ?
B7' B12' B10' B5' 62.9(2) . . . . ?
B7' B12' B10' B9' 100.48(19) . . . . ?
B7' B12' B10' B6' 0.0(2) . . . . ?
B7' B12' B10' B11' -37.23(16) . . . . ?
B7' B12' B11' C2' 39.44(15) . . . . ?
B7' B12' B11' B6' 101.48(18) . . . . ?
B7' B12' B11' B10' 139.08(18) . . . . ?
B11 B6 B10 B5 140.06(17) . . . . ?
B11 B6 B10 B12 38.28(15) . . . . ?
B11 B6 B10 B9 102.22(18) . . . . ?
B11 B6 B5 C1 99.22(17) . . . . ?
B11 B6 B5 B4 65.7(2) . . . . ?
B11 B6 B5 B10 -36.12(16) . . . . ?
B11 B6 B5 B9 1.9(2) . . . . ?
B11 B7 B12 C8 -132.35(16) . . . . ?
B11 B7 B12 B10 -37.68(16) . . . . ?
B11 B7 B12 B9 -101.34(19) . . . . ?
B11 B10 B5 C1 -1.5(2) . . . . ?
B11 B10 B5 B6 36.54(16) . . . . ?
B11 B10 B5 B4 -62.5(2) . . . . ?
B11 B10 B5 B9 -100.78(19) . . . . ?
B11 B10 B12 C8 99.80(17) . . . . ?
B11 B10 B12 B7 37.39(16) . . . . ?
B11 B10 B12 B9 140.36(17) . . . . ?
B11 B10 B9 C8 4.9(2) . . . . ?
B11 B10 B9 B4 65.0(2) . . . . ?
B11 B10 B9 B5 102.86(18) . . . . ?
B11 B10 B9 B12 -35.56(16) . . . . ?
B11 B12 B9 C8 -96.07(18) . . . . ?
B11 B12 B9 B4 -64.7(2) . . . . ?
B11 B12 B9 B10 36.31(16) . . . . ?
B11 B12 B9 B5 -1.2(2) . . . . ?
B6 C1 B3 Co3 45.98(14) . . . . ?
B6 C1 B3 C8 -66.85(19) . . . . ?
B6 C1 B3 B7 -6.0(2) . . . . ?
B6 C1 B3 B4 -106.95(18) . . . . ?
B6 C1 B4 C8 63.56(19) . . . . ?
B6 C1 B4 B3 104.12(18) . . . . ?
B6 C1 B4 B5 -37.24(16) . . . . ?
B6 C1 B4 B9 2.5(2) . . . . ?
B6 C1 B5 B4 141.63(17) . . . . ?
B6 C1 B5 B10 38.75(15) . . . . ?
B6 C1 B5 B9 101.29(17) . . . . ?
B6 B11 B7 Co3 -47.95(12) . . . . ?
B6 B11 B7 C8 59.24(18) . . . . ?
B6 B11 B7 B3 0.5(2) . . . . ?
B6 B11 B7 B12 99.13(17) . . . . ?
B6 B11 B10 B5 -36.97(16) . . . . ?
B6 B11 B10 B12 -136.50(17) . . . . ?
B6 B11 B10 B9 -100.43(18) . . . . ?
B6 B11 B12 C8 -59.43(19) . . . . ?
B6 B11 B12 B7 -100.83(16) . . . . ?
B6 B11 B12 B10 37.96(15) . . . . ?
B6 B11 B12 B9 2.3(2) . . . . ?
B6 B10 B5 C1 -38.09(15) . . . . ?
B6 B10 B5 B4 -99.07(18) . . . . ?
B6 B10 B5 B9 -137.32(17) . . . . ?
B6 B10 B12 C8 61.1(2) . . . . ?
B6 B10 B12 B11 -38.71(15) . . . . ?
B6 B10 B12 B7 -1.3(2) . . . . ?
B6 B10 B12 B9 101.65(18) . . . . ?
B6 B10 B9 C8 -59.23(19) . . . . ?
B6 B10 B9 B4 0.9(2) . . . . ?
B6 B10 B9 B5 38.78(16) . . . . ?
B6 B10 B9 B12 -99.65(18) . . . . ?
B6 B5 B9 C8 60.5(2) . . . . ?
B6 B5 B9 B4 99.92(17) . . . . ?
B6 B5 B9 B10 -37.73(16) . . . . ?
B6 B5 B9 B12 -0.5(2) . . . . ?
B7 C8 B3 Co3 34.97(14) . . . . ?
B7 C8 B3 C1 104.19(16) . . . . ?
B7 C8 B3 B4 144.54(17) . . . . ?
B7 C8 B4 C1 4.1(2) . . . . ?
B7 C8 B4 B3 -36.34(17) . . . . ?
B7 C8 B4 B5 65.6(2) . . . . ?
B7 C8 B4 B9 106.0(2) . . . . ?
B7 C8 B12 B11 -41.67(15) . . . . ?
B7 C8 B12 B10 -104.84(17) . . . . ?
B7 C8 B12 B9 -145.69(17) . . . . ?
B7 C8 B9 B4 -110.45(18) . . . . ?
B7 C8 B9 B10 -7.5(2) . . . . ?
B7 C8 B9 B5 -69.9(2) . . . . ?
B7 C8 B9 B12 33.65(16) . . . . ?
B7 B3 B4 C1 -99.03(17) . . . . ?
B7 B3 B4 C8 31.72(15) . . . . ?
B7 B3 B4 B5 -64.5(2) . . . . ?
B7 B3 B4 B9 -1.9(2) . . . . ?
B7 B11 B6 Co3 47.63(12) . . . . ?
B7 B11 B6 C1 -4.0(2) . . . . ?
B7 B11 B6 B10 -101.47(17) . . . . ?
B7 B11 B6 B5 -65.93(19) . . . . ?
B7 B11 B10 B6 99.38(17) . . . . ?
B7 B11 B10 B5 62.4(2) . . . . ?
B7 B11 B10 B12 -37.12(15) . . . . ?
B7 B11 B10 B9 -1.0(2) . . . . ?
B7 B11 B12 C8 41.40(15) . . . . ?
B7 B11 B12 B10 138.79(17) . . . . ?
B7 B11 B12 B9 103.15(18) . . . . ?
B7 B12 B9 C8 -31.37(16) . . . . ?
B7 B12 B9 B4 0.0(2) . . . . ?
B7 B12 B9 B10 101.01(19) . . . . ?
B7 B12 B9 B5 63.5(2) . . . . ?
B4' C1' C2' Co3 51.49(13) . . . . ?
B4' C1' C2' B7' 0.2(2) . . . . ?
B4' C1' C2' B6' -108.02(18) . . . . ?
B4' C1' C2' B11' -69.4(2) . . . . ?
B4' C1' B5' B9' 40.20(16) . . . . ?
B4' C1' B5' B6' 143.92(18) . . . . ?
B4' C1' B5' B10' 103.01(18) . . . . ?
B4' C1' B6' C2' 102.52(18) . . . . ?
B4' C1' B6' B5' -35.77(17) . . . . ?
B4' C1' B6' B10' 4.8(2) . . . . ?
B4' C1' B6' B11' 67.2(2) . . . . ?
B4' B8' B9' B5' -38.07(17) . . . . ?
B4' B8' B9' B12' -137.23(17) . . . . ?
B4' B8' B9' B10' -101.86(18) . . . . ?
B4' B8' B12' B7' -99.89(17) . . . . ?
B4' B8' B12' B9' 37.17(15) . . . . ?
B4' B8' B12' B10' 1.7(2) . . . . ?
B4' B8' B12' B11' -62.4(2) . . . . ?
B4' B5' B9' B8' 38.20(17) . . . . ?
B4' B5' B9' B12' 102.00(18) . . . . ?
B4' B5' B9' B10' 139.57(18) . . . . ?
B4' B5' B6' C1' 31.97(16) . . . . ?
B4' B5' B6' C2' -2.6(2) . . . . ?
B4' B5' B6' B10' -101.30(19) . . . . ?
B4' B5' B6' B11' -63.5(2) . . . . ?
B4' B5' B10' B9' -36.23(16) . . . . ?
B4' B5' B10' B6' 101.73(19) . . . . ?
B4' B5' B10' B12' 1.6(2) . . . . ?
B4' B5' B10' B11' 64.4(2) . . . . ?
B4' B9' B12' B7' -0.1(2) . . . . ?
B4' B9' B12' B8' -38.90(16) . . . . ?
B4' B9' B12' B10' 101.91(18) . . . . ?
B4' B9' B12' B11' 64.2(2) . . . . ?
B4' B9' B10' B5' 36.89(17) . . . . ?
B4' B9' B10' B6' -0.4(2) . . . . ?
B4' B9' B10' B12' -100.80(19) . . . . ?
B4' B9' B10' B11' -63.3(2) . . . . ?
B8' B7' B12' B9' -38.45(16) . . . . ?
B8' B7' B12' B10' -102.14(19) . . . . ?
B8' B7' B12' B11' -139.03(18) . . . . ?
B8' B7' B11' C2' -96.27(18) . . . . ?
B8' B7' B11' B6' -64.0(2) . . . . ?
B8' B7' B11' B12' 36.67(16) . . . . ?
B8' B7' B11' B10' -0.2(2) . . . . ?
B8' B4' B5' C1' 96.12(17) . . . . ?
B8' B4' B5' B9' -37.20(16) . . . . ?
B8' B4' B5' B6' 63.5(2) . . . . ?
B8' B4' B5' B10' -0.5(2) . . . . ?
B8' B4' B9' B5' 138.40(18) . . . . ?
B8' B4' B9' B12' 38.42(16) . . . . ?
B8' B4' B9' B10' 102.03(19) . . . . ?
B8' B9' B12' B7' 38.82(16) . . . . ?
B8' B9' B12' B10' 140.81(18) . . . . ?
B8' B9' B12' B11' 103.10(18) . . . . ?
B8' B9' B10' B5' 102.18(19) . . . . ?
B8' B9' B10' B6' 64.9(2) . . . . ?
B8' B9' B10' B12' -35.51(16) . . . . ?
B8' B9' B10' B11' 2.0(2) . . . . ?
B8' B12' B10' B5' -2.0(2) . . . . ?
B8' B12' B10' B9' 35.51(16) . . . . ?
B8' B12' B10' B6' -65.0(2) . . . . ?
B8' B12' B10' B11' -102.20(18) . . . . ?
B8' B12' B11' C2' 1.9(2) . . . . ?
B8' B12' B11' B7' -37.53(16) . . . . ?
B8' B12' B11' B6' 63.9(2) . . . . ?
B8' B12' B11' B10' 101.55(19) . . . . ?
B4 C1 B3 Co3 152.92(14) . . . . ?
B4 C1 B3 C8 40.10(14) . . . . ?
B4 C1 B3 B7 100.97(17) . . . . ?
B4 C1 B6 Co3 -116.46(15) . . . . ?
B4 C1 B6 B11 -65.1(2) . . . . ?
B4 C1 B6 B10 -1.9(2) . . . . ?
B4 C1 B6 B5 36.64(16) . . . . ?
B4 C1 B5 B6 -141.63(17) . . . . ?
B4 C1 B5 B10 -102.88(18) . . . . ?
B4 C1 B5 B9 -40.34(15) . . . . ?
B4 C8 B3 Co3 -109.58(16) . . . . ?
B4 C8 B3 C1 -40.35(14) . . . . ?
B4 C8 B3 B7 -144.54(17) . . . . ?
B4 C8 B7 Co3 3.8(2) . . . . ?
B4 C8 B7 B3 36.95(17) . . . . ?
B4 C8 B7 B11 -64.6(2) . . . . ?
B4 C8 B7 B12 -105.2(2) . . . . ?
B4 C8 B12 B11 68.9(2) . . . . ?
B4 C8 B12 B7 110.54(18) . . . . ?
B4 C8 B12 B10 5.7(2) . . . . ?
B4 C8 B12 B9 -35.15(17) . . . . ?
B4 C8 B9 B10 102.97(17) . . . . ?
B4 C8 B9 B5 40.59(15) . . . . ?
B4 C8 B9 B12 144.10(17) . . . . ?
B4 B3 B7 Co3 114.01(15) . . . . ?
B4 B3 B7 C8 -30.77(15) . . . . ?
B4 B3 B7 B11 63.73(19) . . . . ?
B4 B3 B7 B12 1.9(2) . . . . ?
B4 B5 B9 C8 -39.47(14) . . . . ?
B4 B5 B9 B10 -137.65(17) . . . . ?
B4 B5 B9 B12 -100.40(18) . . . . ?
B10 B11 B6 Co3 149.10(14) . . . . ?
B10 B11 B6 C1 97.51(18) . . . . ?
B10 B11 B6 B5 35.54(16) . . . . ?
B10 B11 B7 Co3 -110.35(15) . . . . ?
B10 B11 B7 C8 -3.2(2) . . . . ?
B10 B11 B7 B3 -61.9(2) . . . . ?
B10 B11 B7 B12 36.73(15) . . . . ?
B10 B11 B12 C8 -97.39(17) . . . . ?
B10 B11 B12 B7 -138.79(17) . . . . ?
B10 B11 B12 B9 -35.64(16) . . . . ?
B10 B6 B5 C1 135.34(17) . . . . ?
B10 B6 B5 B4 101.85(18) . . . . ?
B10 B6 B5 B9 38.05(16) . . . . ?
B10 B5 B9 C8 98.18(17) . . . . ?
B10 B5 B9 B4 137.65(17) . . . . ?
B10 B5 B9 B12 37.25(16) . . . . ?
B10 B12 B9 C8 -132.38(17) . . . . ?
B10 B12 B9 B4 -100.97(19) . . . . ?
B10 B12 B9 B5 -37.48(17) . . . . ?
B5 C1 B3 Co3 115.56(16) . . . . ?
B5 C1 B3 C8 2.7(2) . . . . ?
B5 C1 B3 B7 63.6(2) . . . . ?
B5 C1 B3 B4 -37.37(16) . . . . ?
B5 C1 B6 Co3 -153.10(14) . . . . ?
B5 C1 B6 B11 -101.70(17) . . . . ?
B5 C1 B6 B10 -38.57(15) . . . . ?
B5 C1 B4 C8 100.80(17) . . . . ?
B5 C1 B4 B3 141.36(16) . . . . ?
B5 C1 B4 B9 39.73(15) . . . . ?
B5 B6 B10 B11 -140.06(17) . . . . ?
B5 B6 B10 B12 -101.77(18) . . . . ?
B5 B6 B10 B9 -37.84(15) . . . . ?
B5 B4 B9 C8 133.08(17) . . . . ?
B5 B4 B9 B10 38.06(16) . . . . ?
B5 B4 B9 B12 101.39(19) . . . . ?
B5 B10 B12 C8 -3.7(2) . . . . ?
B5 B10 B12 B11 -103.45(18) . . . . ?
B5 B10 B12 B7 -66.1(2) . . . . ?
B5 B10 B12 B9 36.91(16) . . . . ?
B5 B10 B9 C8 -98.00(17) . . . . ?
B5 B10 B9 B4 -37.86(15) . . . . ?
B5 B10 B9 B12 -138.42(18) . . . . ?
B12 C8 B3 Co3 -1.8(2) . . . . ?
B12 C8 B3 C1 67.4(2) . . . . ?
B12 C8 B3 B7 -36.75(16) . . . . ?
B12 C8 B3 B4 107.79(19) . . . . ?
B12 C8 B7 Co3 109.07(16) . . . . ?
B12 C8 B7 B3 142.17(17) . . . . ?
B12 C8 B7 B11 40.58(15) . . . . ?
B12 C8 B4 C1 -66.7(2) . . . . ?
B12 C8 B4 B3 -107.17(19) . . . . ?
B12 C8 B4 B5 -5.3(2) . . . . ?
B12 C8 B4 B9 35.15(17) . . . . ?
B12 C8 B9 B4 -144.10(17) . . . . ?
B12 C8 B9 B10 -41.13(15) . . . . ?
B12 C8 B9 B5 -103.51(18) . . . . ?
B12 B11 B6 Co3 110.96(15) . . . . ?
B12 B11 B6 C1 59.37(19) . . . . ?
B12 B11 B6 B10 -38.14(16) . . . . ?
B12 B11 B6 B5 -2.6(2) . . . . ?
B12 B11 B7 Co3 -147.08(14) . . . . ?
B12 B11 B7 C8 -39.90(14) . . . . ?
B12 B11 B7 B3 -98.66(17) . . . . ?
B12 B11 B10 B6 136.50(17) . . . . ?
B12 B11 B10 B5 99.52(19) . . . . ?
B12 B11 B10 B9 36.07(16) . . . . ?
B12 B10 B5 C1 61.7(2) . . . . ?
B12 B10 B5 B6 99.83(18) . . . . ?
B12 B10 B5 B4 0.8(2) . . . . ?
B12 B10 B5 B9 -37.49(16) . . . . ?
B12 B10 B9 C8 40.42(15) . . . . ?
B12 B10 B9 B4 100.56(18) . . . . ?
B12 B10 B9 B5 138.42(18) . . . . ?
B5' C1' C2' Co3 120.55(16) . . . . ?
B5' C1' C2' B7' 69.2(2) . . . . ?
B5' C1' C2' B6' -38.96(16) . . . . ?
B5' C1' C2' B11' -0.4(2) . . . . ?
B5' C1' B4' Co3 -154.55(15) . . . . ?
B5' C1' B4' B8' -102.30(18) . . . . ?
B5' C1' B4' B9' -40.16(16) . . . . ?
B5' C1' B6' C2' 138.29(17) . . . . ?
B5' C1' B6' B10' 40.59(16) . . . . ?
B5' C1' B6' B11' 102.98(18) . . . . ?
B5' B4' B8' Co3 -112.53(15) . . . . ?
B5' B4' B8' B7' -62.5(2) . . . . ?
B5' B4' B8' B9' 36.93(16) . . . . ?
B5' B4' B8' B12' -0.7(2) . . . . ?
B5' B4' B9' B8' -138.40(18) . . . . ?
B5' B4' B9' B12' -99.98(19) . . . . ?
B5' B4' B9' B10' -36.38(17) . . . . ?
B5' B9' B12' B7' -64.5(2) . . . . ?
B5' B9' B12' B8' -103.29(19) . . . . ?
B5' B9' B12' B10' 37.52(17) . . . . ?
B5' B9' B12' B11' -0.2(2) . . . . ?
B5' B9' B10' B6' -37.33(17) . . . . ?
B5' B9' B10' B12' -137.69(18) . . . . ?
B5' B9' B10' B11' -100.16(19) . . . . ?
B5' B6' B10' B9' 37.28(17) . . . . ?
B5' B6' B10' B12' 100.66(19) . . . . ?
B5' B6' B10' B11' 137.87(19) . . . . ?
B5' B6' B11' C2' 94.97(18) . . . . ?
B5' B6' B11' B7' 63.5(2) . . . . ?
B5' B6' B11' B12' 0.0(2) . . . . ?
B5' B6' B11' B10' -37.72(17) . . . . ?
B5' B10' B11' C2' -3.6(2) . . . . ?
B5' B10' B11' B7' -63.9(2) . . . . ?
B5' B10' B11' B6' 37.38(16) . . . . ?
B5' B10' B11' B12' -100.63(18) . . . . ?
B9' B4' B8' Co3 -149.46(14) . . . . ?
B9' B4' B8' B7' -99.45(18) . . . . ?
B9' B4' B8' B12' -37.65(15) . . . . ?
B9' B4' B5' C1' 133.32(18) . . . . ?
B9' B4' B5' B6' 100.71(19) . . . . ?
B9' B4' B5' B10' 36.68(16) . . . . ?
B9' B8' B12' B7' -137.05(17) . . . . ?
B9' B8' B12' B10' -35.47(16) . . . . ?
B9' B8' B12' B11' -99.58(19) . . . . ?
B9' B5' B6' C1' 95.28(19) . . . . ?
B9' B5' B6' C2' 60.7(2) . . . . ?
B9' B5' B6' B10' -37.98(17) . . . . ?
B9' B5' B6' B11' -0.1(2) . . . . ?
B9' B5' B10' B6' 137.96(19) . . . . ?
B9' B5' B10' B12' 37.79(16) . . . . ?
B9' B5' B10' B11' 100.65(19) . . . . ?
B9' B12' B10' B5' -37.55(16) . . . . ?
B9' B12' B10' B6' -100.53(19) . . . . ?
B9' B12' B10' B11' -137.72(18) . . . . ?
B9' B12' B11' C2' -61.9(2) . . . . ?
B9' B12' B11' B7' -101.37(18) . . . . ?
B9' B12' B11' B6' 0.1(2) . . . . ?
B9' B12' B11' B10' 37.71(17) . . . . ?
B9' B10' B11' C2' 59.2(2) . . . . ?
B9' B10' B11' B7' -1.1(2) . . . . ?
B9' B10' B11' B6' 100.24(19) . . . . ?
B9' B10' B11' B12' -37.77(16) . . . . ?
B9 C8 B3 Co3 -72.2(2) . . . . ?
B9 C8 B3 C1 -3.0(2) . . . . ?
B9 C8 B3 B7 -107.18(19) . . . . ?
B9 C8 B3 B4 37.36(17) . . . . ?
B9 C8 B7 Co3 75.30(18) . . . . ?
B9 C8 B7 B3 108.40(18) . . . . ?
B9 C8 B7 B11 6.8(2) . . . . ?
B9 C8 B7 B12 -33.77(16) . . . . ?
B9 C8 B4 C1 -101.85(17) . . . . ?
B9 C8 B4 B3 -142.33(17) . . . . ?
B9 C8 B4 B5 -40.42(15) . . . . ?
B9 C8 B12 B11 104.02(18) . . . . ?
B9 C8 B12 B7 145.69(17) . . . . ?
B9 C8 B12 B10 40.86(16) . . . . ?
B9 B4 B5 C1 -134.21(17) . . . . ?
B9 B4 B5 B6 -100.79(17) . . . . ?
B9 B4 B5 B10 -38.06(16) . . . . ?
B9 B10 B5 C1 99.24(18) . . . . ?
B9 B10 B5 B6 137.32(17) . . . . ?
B9 B10 B5 B4 38.26(16) . . . . ?
B9 B10 B12 C8 -40.56(15) . . . . ?
B9 B10 B12 B11 -140.36(17) . . . . ?
B9 B10 B12 B7 -102.97(18) . . . . ?
B6' C1' C2' Co3 159.51(14) . . . . ?
B6' C1' C2' B7' 108.18(19) . . . . ?
B6' C1' C2' B11' 38.58(16) . . . . ?
B6' C1' B4' Co3 -119.42(17) . . . . ?
B6' C1' B4' B8' -67.2(2) . . . . ?
B6' C1' B4' B5' 35.12(18) . . . . ?
B6' C1' B4' B9' -5.0(2) . . . . ?
B6' C1' B5' B4' -143.92(18) . . . . ?
B6' C1' B5' B9' -103.72(19) . . . . ?
B6' C1' B5' B10' -40.90(16) . . . . ?
B6' C2' B7' Co3 119.27(17) . . . . ?
B6' C2' B7' B8' 67.4(2) . . . . ?
B6' C2' B7' B12' 5.4(2) . . . . ?
B6' C2' B7' B11' -35.01(17) . . . . ?
B6' C2' B11' B7' 144.12(17) . . . . ?
B6' C2' B11' B12' 103.57(18) . . . . ?
B6' C2' B11' B10' 41.19(16) . . . . ?
B6' B5' B9' B4' -101.80(19) . . . . ?
B6' B5' B9' B8' -63.6(2) . . . . ?
B6' B5' B9' B12' 0.2(2) . . . . ?
B6' B5' B9' B10' 37.77(17) . . . . ?
B6' B5' B10' B9' -137.96(19) . . . . ?
B6' B5' B10' B12' -100.17(19) . . . . ?
B6' B5' B10' B11' -37.31(17) . . . . ?
B6' B10' B11' C2' -41.00(15) . . . . ?
B6' B10' B11' B7' -101.32(18) . . . . ?
B6' B10' B11' B12' -138.01(18) . . . . ?
B12' B7' B8' Co3 149.01(15) . . . . ?
B12' B7' B8' B4' 99.29(18) . . . . ?
B12' B7' B8' B9' 37.84(16) . . . . ?
B12' B7' B11' C2' -132.94(18) . . . . ?
B12' B7' B11' B6' -100.67(19) . . . . ?
B12' B7' B11' B10' -36.92(16) . . . . ?
B12' B8' B9' B4' 137.23(17) . . . . ?
B12' B8' B9' B5' 99.15(19) . . . . ?
B12' B8' B9' B10' 35.37(16) . . . . ?
B12' B9' B10' B5' 137.69(18) . . . . ?
B12' B9' B10' B6' 100.36(19) . . . . ?
B12' B9' B10' B11' 37.53(16) . . . . ?
B12' B10' B11' C2' 97.02(17) . . . . ?
B12' B10' B11' B7' 36.69(16) . . . . ?
B12' B10' B11' B6' 138.01(18) . . . . ?
B10' B5' B9' B4' -139.57(18) . . . . ?
B10' B5' B9' B8' -101.36(19) . . . . ?
B10' B5' B9' B12' -37.56(17) . . . . ?
B10' B5' B6' C1' 133.27(18) . . . . ?
B10' B5' B6' C2' 98.68(18) . . . . ?
B10' B5' B6' B11' 37.84(17) . . . . ?
B10' B9' B12' B7' -101.99(18) . . . . ?
B10' B9' B12' B8' -140.81(18) . . . . ?
B10' B9' B12' B11' -37.71(16) . . . . ?
B10' B6' B11' C2' 132.69(17) . . . . ?
B10' B6' B11' B7' 101.18(18) . . . . ?
B10' B6' B11' B12' 37.74(16) . . . . ?
B10' B12' B11' C2' -99.64(18) . . . . ?
B10' B12' B11' B7' -139.08(18) . . . . ?
B10' B12' B11' B6' -37.60(16) . . . . ?
B11' C2' B7' Co3 154.28(14) . . . . ?
B11' C2' B7' B8' 102.44(18) . . . . ?
B11' C2' B7' B12' 40.37(15) . . . . ?
B11' C2' B6' C1' -138.84(17) . . . . ?
B11' C2' B6' B5' -103.24(18) . . . . ?
B11' C2' B6' B10' -41.19(16) . . . . ?
B11' B7' B8' Co3 112.63(15) . . . . ?
B11' B7' B8' B4' 62.9(2) . . . . ?
B11' B7' B8' B9' 1.5(2) . . . . ?
B11' B7' B8' B12' -36.38(16) . . . . ?
B11' B7' B12' B8' 139.03(18) . . . . ?
B11' B7' B12' B9' 100.58(19) . . . . ?
B11' B7' B12' B10' 36.89(16) . . . . ?
B11' B6' B10' B5' -137.87(19) . . . . ?
B11' B6' B10' B9' -100.60(19) . . . . ?
B11' B6' B10' B12' -37.21(16) . . . . ?
B11' B12' B10' B5' 100.16(18) . . . . ?
B11' B12' B10' B9' 137.72(18) . . . . ?
B11' B12' B10' B6' 37.19(16) . . . . ?

_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 1.482
_oxdiff_exptl_absorpt_empirical_full_min 0.801
####################################################################### 
# 
# 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_gr-db-732-3-f2-gg
_database_code_depnum_ccdc_archive 'CCDC 2370282'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Czech Academy of Sciences
Czech Republic
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H20 B18 Co N2, C4 H12 N'
_chemical_formula_sum            'C10 H32 B18 Co N3'
_chemical_formula_weight         447.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H32 B18 Co N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   20.7855(3)
_cell_length_b                   19.9491(3)
_cell_length_c                   11.25789(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4668.09(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23408
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.5620
_cell_measurement_theta_min      4.2180
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.286
_exptl_absorpt_coefficient_mu    5.756
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 0 0.0598
-2 1 2 0.1192
-1 2 0 0.0455
5 1 -7 0.1154
-9 -9 0 0.0694
-11 0 -4 0.0946
11 -1 4 0.0847
8 10 -1 0.0235
-2 10 -5 0.0814
-7 7 5 0.0995
11 7 2 0.0397
-13 -2 1 0.0518
13 2 -1 0.0148
13 -3 1 0.0413
-9 5 5 0.0956
3 9 5 0.0967
-11 6 -3 0.0795
12 1 -3 0.0437
13 -3 -1 0.0354

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.068
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0002 -1.9946 -0.0006 0.0344 0.1070 -0.1290
-2.0039 0.9843 1.9990 -0.0774 -0.2972 -0.0908
-1.0002 1.9946 0.0006 -0.0344 -0.1070 0.1290
4.6465 1.0653 -6.8391 0.1892 0.7794 0.5973
-9.3397 -9.3416 0.1129 -0.8300 0.2000 -0.5206
-11.1143 0.0522 -4.1464 -0.8835 0.2113 0.4180
10.8977 -0.6522 4.2959 0.8607 -0.2058 -0.4656
8.4525 10.0139 -0.7000 0.7657 -0.1848 0.6161
-2.3948 9.7505 -4.6263 -0.0995 0.0222 0.9948
-6.7192 6.9854 4.9622 -0.2329 -0.9703 0.0649
11.1214 6.8279 1.5121 0.9483 -0.2279 0.2209
-13.2641 -1.8599 0.8429 -0.9545 -0.2826 -0.0956
13.2184 2.0386 -0.9189 0.9527 0.2820 0.1131
12.9458 -2.9494 1.2094 0.8919 0.2652 -0.3662
-8.8708 4.7332 4.8169 -0.4299 -0.9016 -0.0471
2.6675 9.2113 4.9295 0.4723 -0.8699 0.1420
-10.9383 6.0781 -2.5512 -0.7238 -0.2162 0.6553
12.0928 0.9583 -3.2003 0.8000 0.5491 0.2420
12.7788 -3.2720 -1.4445 0.8123 0.5590 -0.1666

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41813
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.624
_diffrn_reflns_theta_min         4.254
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -89.00   0.50    3.50    --  -49.39-147.00 171.00   50
  2  ω    -85.00 -21.00   0.50    3.50    --  -49.39 123.00  56.00  128
  3  ω   -102.00 -25.00   0.50    3.50    --  -49.39 147.00-139.00  154
  4  ω     46.00  86.00   0.50    3.50    --   49.39-147.00 171.00   80
  5  ω     38.00  63.00   0.50    3.50    --   49.39-123.00 -23.00   50
  6  ω   -141.00-116.00   0.50   13.00    --  -90.00-123.00 -23.00   50
  7  ω    -77.00 -52.00   0.50   13.00    --  -90.00 123.00  56.00   50
  8  ω    -75.00 -49.00   0.50   13.00    --  -90.00 147.00-139.00   52
  9  ω   -115.00 -89.00   0.50   13.00    --  -90.00-147.00 171.00   52
 10  ω    115.00 177.00   0.50   13.00    --  111.50 123.00  56.00  124
 11  ω     57.00 127.00   0.50   13.00    --  111.50-147.00 171.00  140
 12  ω     52.00  77.00   0.50   13.00    --  111.50-123.00 -23.00   50
 13  ω    100.00 125.00   0.50   13.00    --  111.50 147.00-139.00   50
 14  ω   -119.00 -90.00   0.50    3.50    --  -49.39 -77.00 -30.00   58
 15  ω    -21.00  23.00   0.50    3.50    --  -49.39  19.00-180.00   88
 16  ω   -121.00 -46.00   0.50    3.50    --  -49.39 -37.00-150.00  150
 17  ω   -118.00 -90.00   0.50    3.50    --  -49.39 -77.00 -60.00   56
 18  ω   -122.00 -43.00   0.50    3.50    --  -49.39 -37.00 -90.00  158
 19  ω     92.00 121.00   0.50    3.50    --   49.39  77.00 150.00   58
 20  ω     41.00  68.00   0.50    3.50    --   49.39  57.00 -30.00   54
 21  ω   -104.00 -78.00   0.50   13.00    --  -90.00 -57.00 -89.64   52
 22  ω   -102.00 -76.00   0.50   13.00    --  -90.00 -61.00 -60.00   52
 23  ω   -101.00 -75.00   0.50   13.00    --  -90.00 -64.00 -86.90   52
 24  ω   -112.00 -74.00   0.50   13.00    --  -90.00 -66.00-102.63   76
 25  ω   -100.00 -75.00   0.50   13.00    --  -90.00 -63.00 -70.10   50
 26  ω   -101.00 -76.00   0.50   13.00    --  -90.00 -61.00 -30.00   50
 27  ω   -154.00-125.00   0.50   13.00    --  -90.00 -66.00-102.63   58
 28  ω   -160.00-130.00   0.50   13.00    --  -90.00 -64.00 -86.90   60
 29  ω   -162.00-108.00   0.50   13.00    --  -90.00 -30.00  30.00  108
 30  ω   -104.00 -78.00   0.50   13.00    --  -90.00 -62.00 -48.15   52
 31  ω   -158.00-132.00   0.50   13.00    --  -90.00 -62.00 -48.15   52
 32  ω     99.00 162.00   0.50   13.00    --  111.50  61.00-120.00  126
 33  ω     98.00 164.00   0.50   13.00    --  111.50  61.00 -60.00  132
 34  ω     64.00  90.00   0.50   13.00    --  111.50 -77.00 120.00   52
 35  ω     42.00  68.00   0.50   13.00    --  111.50 -61.00-120.00   52
 36  ω    133.00 176.00   0.50   13.00    --  111.50  77.00-120.00   86
 37  ω    131.00 176.00   0.50   13.00    --  111.50  77.00-150.00   90
 38  ω     49.00  75.00   0.50   13.00    --  111.50 -94.00   0.00   52
 39  ω     97.00 170.00   0.50   13.00    --  111.50  61.00 -30.00  146
 40  ω     41.00  83.00   0.50   13.00    --  111.50 -94.00  90.00   84
 41  ω     91.00 127.00   0.50   13.00    --  111.50  77.00-120.00   72
 42  ω     93.00 178.00   0.50   13.00    --  111.50  77.00 -90.00  170
 43  ω     52.00 110.00   0.50   13.00    --  111.50-125.00  60.00  116
 44  ω     77.00 111.00   0.50   13.00    --  111.50-125.00-120.00   68
 45  ω     43.00  69.00   0.50   13.00    --  111.50-125.00-120.00   52
 46  ω    102.00 128.00   0.50   13.00    --  111.50  61.00 150.00   52
 47  ω     95.00 138.00   0.50   13.00    --  111.50 125.00 150.00   86
 48  ω     98.00 126.00   0.50   13.00    --  111.50  77.00-150.00   56
 49  ω    143.00 170.00   0.50   13.00    --  111.50  77.00 -60.00   54
 50  ω     92.00 118.00   0.50   13.00    --  111.50  77.00 -60.00   52
 51  ω     97.00 145.00   0.50   13.00    --  111.50  61.00 -90.00   96
 52  ω     49.00 102.00   0.50   13.00    --  111.50 -94.00 150.00  106
 53  ω    143.00 177.00   0.50   13.00    --  111.50  61.00 150.00   68
 54  ω    135.00 170.00   0.50   13.00    --  111.50  45.00-150.00   70
 55  ω     44.00  72.00   0.50   13.00    --  111.50 -61.00  90.00   56
 56  ω    104.00 166.00   0.50   13.00    --  111.50  30.00  90.00  124
 57  ω    114.00 173.00   0.50   13.00    --  111.50  15.00  60.00  118
 58  ω     95.00 147.00   0.50   13.00    --  111.50  77.00 -30.00  104
 59  ω    136.00 161.00   0.50   13.00    --  111.50  30.00 120.00   50
 60  ω     45.00 111.00   0.50   13.00    --  111.50 -77.00 -60.00  132
 61  ω    128.00 177.00   0.50   13.00    --  111.50  45.00 150.00   98
 62  ω     44.00  70.00   0.50   13.00    --  111.50 -61.00 -60.00   52
 63  ω    106.00 132.00   0.50   13.00    --  111.50 -77.00 120.00   52
 64  ω     44.00  69.00   0.50   13.00    --  111.50 -61.00   0.00   50
 65  ω     45.00  70.00   0.50   13.00    --  111.50 -61.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0708791000
_diffrn_orient_matrix_UB_12      0.0182682000
_diffrn_orient_matrix_UB_13      0.0233295000
_diffrn_orient_matrix_UB_21      0.0205944000
_diffrn_orient_matrix_UB_22      -0.0432941000
_diffrn_orient_matrix_UB_23      -0.1067134000
_diffrn_orient_matrix_UB_31      -0.0066232000
_diffrn_orient_matrix_UB_32      0.0613617000
_diffrn_orient_matrix_UB_33      -0.0822724000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.886
_reflns_Friedel_fraction_max     0.853
_reflns_number_gt                4559
_reflns_number_total             4759
_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 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 1838 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4759
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.072
_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)+(0.0919P)²+4.6442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1344
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4B) = Uanis(C4A)
3. Others
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(1)
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(2)
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=FVAR(2)
4.a Idealised Me refined as rotating group:
 C2AB(H2AA,H2AB,H2AC), C3AB(H3AA,H3AB,H3AC), C1A(H1AA,H1AB,H1AC), C4A(H4AA,
 H4AB,H4AC), C4B(H4BA,H4BB,H4BC), C1B(H1BA,H1BB,H1BC)
4.b Boron cage BH refined with riding coordinates:
 C2(H2), C2'(H2'), B4(H4), B11'(H11'), B8'(H8'), B7(H7), B8(H8), B4'(H4'),
 B10'(H10'), B6'(H6'), B7'(H7'), B5(H5), B5'(H5'), B9'(H9'), B10(H10), B6(H6),
 B12'(H12'), B9(H9), B12(H12), 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
Co3 Co 0.66514(2) 0.50567(2) 0.73123(7) 0.01632(18) Uani 1 1 d . . . . .
N2 N 0.58632(19) 0.51086(18) 0.4197(4) 0.0306(8) Uani 1 1 d . . . . .
C4 C 0.60554(18) 0.53685(19) 0.5041(4) 0.0236(7) Uani 1 1 d . . . . .
N3 N 0.48263(18) 0.35816(18) 0.1842(4) 0.0330(8) Uani 1 1 d . . . . .
C2 C 0.67604(17) 0.41867(18) 0.6316(4) 0.0196(7) Uani 1 1 d . . . . .
H2 H 0.683039 0.434018 0.536806 0.023 Uiso 1 1 calc R U . . .
N1 N 0.84507(16) 0.4724(2) 0.6655(3) 0.0298(8) Uani 1 1 d . . . . .
C1 C 0.73272(15) 0.42940(16) 0.7307(4) 0.0201(6) Uani 1 1 d . . . . .
C3 C 0.79486(17) 0.45364(19) 0.6928(3) 0.0224(7) Uani 1 1 d . . . . .
C2' C 0.70752(17) 0.57801(17) 0.6245(3) 0.0196(7) Uani 1 1 d . . . . .
H2' H 0.741892 0.551748 0.563644 0.024 Uiso 1 1 calc R U . . .
C1' C 0.62981(17) 0.57167(18) 0.6070(3) 0.0192(7) Uani 1 1 d . . . . .
B4 B 0.70149(19) 0.4459(2) 0.8691(4) 0.0208(8) Uani 1 1 d . . . . .
H4 H 0.724905 0.477155 0.939496 0.025 Uiso 1 1 calc R U . . .
B11' B 0.5918(2) 0.6450(2) 0.6410(4) 0.0224(8) Uani 1 1 d . . . . .
H11' H 0.546888 0.663230 0.596463 0.027 Uiso 1 1 calc R U . . .
B8' B 0.6524(2) 0.5867(2) 0.8511(4) 0.0212(8) Uani 1 1 d . . . . .
H8' H 0.648004 0.570262 0.945876 0.025 Uiso 1 1 calc R U . . .
B7 B 0.6016(2) 0.4266(2) 0.6938(4) 0.0226(9) Uani 1 1 d . . . . .
H7 H 0.557632 0.445214 0.646670 0.027 Uiso 1 1 calc R U . . .
B8 B 0.6148(2) 0.4418(2) 0.8500(4) 0.0213(8) Uani 1 1 d . . . . .
H8 H 0.579881 0.469130 0.908247 0.026 Uiso 1 1 calc R U . . .
B4' B 0.58942(18) 0.57440(19) 0.7423(4) 0.0202(8) Uani 1 1 d . . . . .
H4' H 0.542852 0.548999 0.764202 0.024 Uiso 1 1 calc R U . . .
B10' B 0.6538(2) 0.7004(2) 0.6870(5) 0.0246(8) Uani 1 1 d . . . . .
H10' H 0.649857 0.755957 0.675261 0.030 Uiso 1 1 calc R U . . .
B6' B 0.66704(19) 0.6466(2) 0.5647(4) 0.0241(9) Uani 1 1 d . . . . .
H6' H 0.672285 0.665589 0.471587 0.029 Uiso 1 1 calc R U . . .
B7' B 0.72736(19) 0.5866(2) 0.7707(4) 0.0210(8) Uani 1 1 d . . . . .
H7' H 0.773403 0.568816 0.811603 0.025 Uiso 1 1 calc R U . . .
B5 B 0.7343(2) 0.3648(2) 0.8309(4) 0.0244(9) Uani 1 1 d . . . . .
H5 H 0.778716 0.345287 0.875442 0.029 Uiso 1 1 calc R U . . .
B5' B 0.7281(2) 0.6567(2) 0.6716(4) 0.0232(8) Uani 1 1 d . . . . .
H5' H 0.774033 0.682919 0.648016 0.028 Uiso 1 1 calc R U . . .
B9' B 0.6921(2) 0.6640(2) 0.8140(4) 0.0244(9) Uani 1 1 d . . . . .
H9' H 0.713948 0.695897 0.885148 0.029 Uiso 1 1 calc R U . . .
B10 B 0.6700(2) 0.3118(2) 0.7876(5) 0.0258(9) Uani 1 1 d . . . . .
H10 H 0.671125 0.256522 0.805194 0.031 Uiso 1 1 calc R U . . .
B6 B 0.7191(2) 0.3481(2) 0.6773(5) 0.0248(9) Uani 1 1 d . . . . .
H6 H 0.752809 0.318196 0.620731 0.030 Uiso 1 1 calc R U . . .
B12' B 0.6070(2) 0.6569(2) 0.7947(4) 0.0239(9) Uani 1 1 d . . . . .
H12' H 0.572153 0.684307 0.852886 0.029 Uiso 1 1 calc R U . . .
B9 B 0.6588(2) 0.3707(2) 0.9039(4) 0.0244(9) Uani 1 1 d . . . . .
H9 H 0.652975 0.354076 0.998305 0.029 Uiso 1 1 calc R U . . .
B12 B 0.5973(2) 0.3585(2) 0.7966(5) 0.0255(9) Uani 1 1 d . . . . .
H12 H 0.550508 0.333514 0.818735 0.031 Uiso 1 1 calc R U . . .
C2AB C 0.5019(3) 0.2987(4) 0.1149(8) 0.0642(19) Uani 1 1 d . . . . .
H2AA H 0.544572 0.306214 0.080392 0.096 Uiso 1 1 calc R U . . .
H2AB H 0.470642 0.291049 0.051173 0.096 Uiso 1 1 calc R U . . .
H2AC H 0.503259 0.259454 0.167130 0.096 Uiso 1 1 calc R U . . .
B11 B 0.6350(2) 0.3462(2) 0.6559(4) 0.0256(9) Uani 1 1 d . . . . .
H11 H 0.613484 0.314345 0.584261 0.031 Uiso 1 1 calc R U . . .
C3AB C 0.4131(3) 0.3498(4) 0.2039(10) 0.080(3) Uani 1 1 d . . . A 1
H3AA H 0.405668 0.310756 0.255022 0.121 Uiso 1 1 calc R U . A 1
H3AB H 0.391494 0.342965 0.127488 0.121 Uiso 1 1 calc R U . A 1
H3AC H 0.395809 0.389996 0.242371 0.121 Uiso 1 1 calc R U . A 1
C1A C 0.5186(5) 0.3695(5) 0.2874(8) 0.058(3) Uani 0.725(17) 1 d . . P A 1
H1AA H 0.513225 0.416204 0.312565 0.087 Uiso 0.725(17) 1 calc R U P A 1
H1AB H 0.564123 0.360701 0.271292 0.087 Uiso 0.725(17) 1 calc R U P A 1
H1AC H 0.503519 0.339567 0.350566 0.087 Uiso 0.725(17) 1 calc R U P A 1
C4A C 0.4883(5) 0.4192(6) 0.1013(16) 0.090(5) Uani 0.738(14) 1 d . . P A 1
H4AA H 0.477141 0.460014 0.145180 0.135 Uiso 0.738(14) 1 calc R U P A 1
H4AB H 0.458889 0.413781 0.034005 0.135 Uiso 0.738(14) 1 calc R U P A 1
H4AC H 0.532588 0.422724 0.071962 0.135 Uiso 0.738(14) 1 calc R U P A 1
C4B C 0.4317(12) 0.4034(14) 0.167(4) 0.090(5) Uani 0.262(14) 1 d . . P A 2
H4BA H 0.430872 0.436037 0.231567 0.135 Uiso 0.262(14) 1 calc R U P A 2
H4BB H 0.390877 0.378808 0.164703 0.135 Uiso 0.262(14) 1 calc R U P A 2
H4BC H 0.437765 0.426919 0.090911 0.135 Uiso 0.262(14) 1 calc R U P A 2
C1B C 0.5479(8) 0.3904(9) 0.1956(16) 0.035(5) Uani 0.275(17) 1 d . . P A 2
H1BA H 0.552033 0.410798 0.274390 0.052 Uiso 0.275(17) 1 calc R U P A 2
H1BB H 0.552698 0.425025 0.134496 0.052 Uiso 0.275(17) 1 calc R U P A 2
H1BC H 0.581371 0.356302 0.185238 0.052 Uiso 0.275(17) 1 calc R U P A 2


_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 2.079(4) . ?
Co3 C1 2.071(3) . ?
Co3 C2' 2.074(3) . ?
Co3 C1' 2.056(4) . ?
Co3 B4 2.098(4) . ?
Co3 B8' 2.122(4) . ?
Co3 B7 2.101(4) . ?
Co3 B8 2.123(4) . ?
Co3 B4' 2.091(4) . ?
Co3 B7' 2.116(4) . ?
N2 C4 1.153(6) . ?
C4 C1' 1.442(5) . ?
N3 C2AB 1.475(8) . ?
N3 C3AB 1.472(7) . ?
N3 C1A 1.399(10) . ?
N3 C4A 1.539(11) . ?
N3 C4B 1.41(3) . ?
N3 C1B 1.506(16) . ?
C2 H2 1.1200 . ?
C2 C1 1.636(5) . ?
C2 B7 1.706(6) . ?
C2 B6 1.745(6) . ?
C2 B11 1.701(6) . ?
N1 C3 1.151(5) . ?
C1 C3 1.443(5) . ?
C1 B4 1.720(6) . ?
C1 B5 1.714(6) . ?
C1 B6 1.752(6) . ?
C2' H2' 1.1200 . ?
C2' C1' 1.632(5) . ?
C2' B6' 1.742(6) . ?
C2' B7' 1.705(6) . ?
C2' B5' 1.712(6) . ?
C1' B11' 1.707(6) . ?
C1' B4' 1.740(6) . ?
C1' B6' 1.750(6) . ?
B4 H4 1.1200 . ?
B4 B8 1.816(6) . ?
B4 B5 1.807(6) . ?
B4 B9 1.785(6) . ?
B11' H11' 1.1200 . ?
B11' B4' 1.814(6) . ?
B11' B10' 1.774(6) . ?
B11' B6' 1.784(6) . ?
B11' B12' 1.775(7) . ?
B8' H8' 1.1200 . ?
B8' B4' 1.808(6) . ?
B8' B7' 1.803(6) . ?
B8' B9' 1.798(6) . ?
B8' B12' 1.803(6) . ?
B7 H7 1.1200 . ?
B7 B8 1.806(6) . ?
B7 B12 1.787(7) . ?
B7 B11 1.799(6) . ?
B8 H8 1.1200 . ?
B8 B9 1.793(6) . ?
B8 B12 1.805(6) . ?
B4' H4' 1.1200 . ?
B4' B12' 1.786(6) . ?
B10' H10' 1.1200 . ?
B10' B6' 1.766(7) . ?
B10' B5' 1.781(6) . ?
B10' B9' 1.789(7) . ?
B10' B12' 1.780(7) . ?
B6' H6' 1.1200 . ?
B6' B5' 1.760(7) . ?
B7' H7' 1.1200 . ?
B7' B5' 1.789(6) . ?
B7' B9' 1.777(6) . ?
B5 H5 1.1200 . ?
B5 B10 1.773(6) . ?
B5 B6 1.789(7) . ?
B5 B9 1.775(6) . ?
B5' H5' 1.1200 . ?
B5' B9' 1.775(7) . ?
B9' H9' 1.1200 . ?
B9' B12' 1.786(6) . ?
B10 H10 1.1200 . ?
B10 B6 1.763(7) . ?
B10 B9 1.776(7) . ?
B10 B12 1.778(6) . ?
B10 B11 1.788(7) . ?
B6 H6 1.1200 . ?
B6 B11 1.763(6) . ?
B12' H12' 1.1200 . ?
B9 H9 1.1200 . ?
B9 B12 1.777(7) . ?
B12 H12 1.1200 . ?
B12 B11 1.785(7) . ?
C2AB H2AA 0.9800 . ?
C2AB H2AB 0.9800 . ?
C2AB H2AC 0.9800 . ?
B11 H11 1.1200 . ?
C3AB H3AA 0.9800 . ?
C3AB H3AB 0.9800 . ?
C3AB H3AC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?

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 B4 83.40(17) . . ?
C2 Co3 B8' 172.99(18) . . ?
C2 Co3 B7 48.17(16) . . ?
C2 Co3 B8 83.81(17) . . ?
C2 Co3 B4' 131.44(16) . . ?
C2 Co3 B7' 133.14(16) . . ?
C1 Co3 C2 46.44(15) . . ?
C1 Co3 C2' 102.78(15) . . ?
C1 Co3 B4 48.73(17) . . ?
C1 Co3 B8' 130.28(17) . . ?
C1 Co3 B7 82.76(15) . . ?
C1 Co3 B8 83.98(16) . . ?
C1 Co3 B4' 172.99(16) . . ?
C1 Co3 B7' 98.44(15) . . ?
C2' Co3 C2 102.84(16) . . ?
C2' Co3 B4 132.15(15) . . ?
C2' Co3 B8' 83.78(16) . . ?
C2' Co3 B7 132.33(17) . . ?
C2' Co3 B8 172.68(16) . . ?
C2' Co3 B4' 84.15(15) . . ?
C2' Co3 B7' 48.01(17) . . ?
C1' Co3 C2 101.93(16) . . ?
C1' Co3 C1 135.28(18) . . ?
C1' Co3 C2' 46.54(14) . . ?
C1' Co3 B4 174.64(17) . . ?
C1' Co3 B8' 84.26(16) . . ?
C1' Co3 B7 96.89(17) . . ?
C1' Co3 B8 129.56(16) . . ?
C1' Co3 B4' 49.61(16) . . ?
C1' Co3 B7' 82.66(16) . . ?
B4 Co3 B8' 90.44(17) . . ?
B4 Co3 B7 87.01(17) . . ?
B4 Co3 B8 50.96(17) . . ?
B4 Co3 B7' 93.35(17) . . ?
B8' Co3 B8 89.71(17) . . ?
B7 Co3 B8' 128.39(17) . . ?
B7 Co3 B8 50.63(18) . . ?
B7 Co3 B7' 178.68(17) . . ?
B4' Co3 B4 126.84(18) . . ?
B4' Co3 B8' 50.83(17) . . ?
B4' Co3 B7 91.80(16) . . ?
B4' Co3 B8 89.15(17) . . ?
B4' Co3 B7' 86.97(15) . . ?
B7' Co3 B8' 50.35(17) . . ?
B7' Co3 B8 128.84(18) . . ?
N2 C4 C1' 177.8(4) . . ?
C2AB N3 C4A 107.1(8) . . ?
C2AB N3 C1B 98.2(7) . . ?
C3AB N3 C2AB 104.8(5) . . ?
C3AB N3 C4A 104.9(6) . . ?
C1A N3 C2AB 115.1(6) . . ?
C1A N3 C3AB 114.7(6) . . ?
C1A N3 C4A 109.5(8) . . ?
C4B N3 C2AB 130(2) . . ?
C4B N3 C1B 114.6(14) . . ?
Co3 C2 H2 107.5 . . ?
C1 C2 Co3 66.52(17) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 B7 111.2(3) . . ?
C1 C2 B6 62.3(2) . . ?
C1 C2 B11 111.3(3) . . ?
B7 C2 Co3 66.59(19) . . ?
B7 C2 H2 118.9 . . ?
B7 C2 B6 114.7(3) . . ?
B6 C2 Co3 124.8(3) . . ?
B6 C2 H2 115.8 . . ?
B11 C2 Co3 124.7(3) . . ?
B11 C2 H2 116.8 . . ?
B11 C2 B7 63.8(2) . . ?
B11 C2 B6 61.5(2) . . ?
C2 C1 Co3 67.04(17) . . ?
C2 C1 B4 111.8(3) . . ?
C2 C1 B5 111.4(3) . . ?
C2 C1 B6 61.9(2) . . ?
C3 C1 Co3 111.2(2) . . ?
C3 C1 C2 119.2(4) . . ?
C3 C1 B4 122.8(3) . . ?
C3 C1 B5 115.4(3) . . ?
C3 C1 B6 110.7(3) . . ?
B4 C1 Co3 66.47(18) . . ?
B4 C1 B6 115.2(3) . . ?
B5 C1 Co3 124.3(3) . . ?
B5 C1 B4 63.5(3) . . ?
B5 C1 B6 62.2(3) . . ?
B6 C1 Co3 124.8(2) . . ?
N1 C3 C1 178.2(4) . . ?
Co3 C2' H2' 107.4 . . ?
C1' C2' Co3 66.14(17) . . ?
C1' C2' H2' 121.4 . . ?
C1' C2' B6' 62.4(2) . . ?
C1' C2' B7' 111.3(3) . . ?
C1' C2' B5' 110.9(3) . . ?
B6' C2' Co3 124.4(2) . . ?
B6' C2' H2' 116.1 . . ?
B7' C2' Co3 67.28(19) . . ?
B7' C2' H2' 118.9 . . ?
B7' C2' B6' 114.2(3) . . ?
B7' C2' B5' 63.1(3) . . ?
B5' C2' Co3 124.4(3) . . ?
B5' C2' H2' 117.3 . . ?
B5' C2' B6' 61.3(2) . . ?
C4 C1' Co3 111.3(3) . . ?
C4 C1' C2' 118.7(3) . . ?
C4 C1' B11' 115.5(3) . . ?
C4 C1' B4' 123.3(3) . . ?
C4 C1' B6' 110.4(3) . . ?
C2' C1' Co3 67.31(17) . . ?
C2' C1' B11' 111.4(3) . . ?
C2' C1' B4' 111.7(3) . . ?
C2' C1' B6' 61.9(2) . . ?
B11' C1' Co3 124.2(3) . . ?
B11' C1' B4' 63.5(2) . . ?
B11' C1' B6' 62.1(2) . . ?
B4' C1' Co3 66.23(17) . . ?
B4' C1' B6' 115.1(3) . . ?
B6' C1' Co3 125.1(2) . . ?
Co3 B4 H4 111.3 . . ?
C1 B4 Co3 64.80(18) . . ?
C1 B4 H4 125.7 . . ?
C1 B4 B8 105.0(3) . . ?
C1 B4 B5 58.1(2) . . ?
C1 B4 B9 103.1(3) . . ?
B8 B4 Co3 65.24(18) . . ?
B8 B4 H4 122.7 . . ?
B5 B4 Co3 118.0(3) . . ?
B5 B4 H4 120.2 . . ?
B5 B4 B8 107.8(3) . . ?
B9 B4 Co3 117.5(3) . . ?
B9 B4 H4 121.9 . . ?
B9 B4 B8 59.7(2) . . ?
B9 B4 B5 59.2(2) . . ?
C1' B11' H11' 124.3 . . ?
C1' B11' B4' 59.2(2) . . ?
C1' B11' B10' 105.2(3) . . ?
C1' B11' B6' 60.1(2) . . ?
C1' B11' B12' 104.5(3) . . ?
B4' B11' H11' 120.7 . . ?
B10' B11' H11' 122.3 . . ?
B10' B11' B4' 108.6(3) . . ?
B10' B11' B6' 59.5(3) . . ?
B10' B11' B12' 60.2(3) . . ?
B6' B11' H11' 120.6 . . ?
B6' B11' B4' 109.9(3) . . ?
B12' B11' H11' 122.8 . . ?
B12' B11' B4' 59.7(3) . . ?
B12' B11' B6' 108.1(3) . . ?
Co3 B8' H8' 113.2 . . ?
B4' B8' Co3 63.70(18) . . ?
B4' B8' H8' 123.2 . . ?
B7' B8' Co3 64.65(19) . . ?
B7' B8' H8' 123.2 . . ?
B7' B8' B4' 106.6(3) . . ?
B9' B8' Co3 116.6(3) . . ?
B9' B8' H8' 120.6 . . ?
B9' B8' B4' 106.9(3) . . ?
B9' B8' B7' 59.1(2) . . ?
B9' B8' B12' 59.5(2) . . ?
B12' B8' Co3 115.7(3) . . ?
B12' B8' H8' 121.4 . . ?
B12' B8' B4' 59.3(2) . . ?
B12' B8' B7' 106.0(3) . . ?
Co3 B7 H7 111.0 . . ?
C2 B7 Co3 65.24(18) . . ?
C2 B7 H7 125.2 . . ?
C2 B7 B8 106.1(3) . . ?
C2 B7 B12 103.9(3) . . ?
C2 B7 B11 58.0(2) . . ?
B8 B7 Co3 65.33(19) . . ?
B8 B7 H7 122.0 . . ?
B12 B7 Co3 118.2(3) . . ?
B12 B7 H7 121.2 . . ?
B12 B7 B8 60.3(3) . . ?
B12 B7 B11 59.7(3) . . ?
B11 B7 Co3 118.3(3) . . ?
B11 B7 H7 119.9 . . ?
B11 B7 B8 108.8(3) . . ?
Co3 B8 H8 113.3 . . ?
B4 B8 Co3 63.80(18) . . ?
B4 B8 H8 123.5 . . ?
B7 B8 Co3 64.04(18) . . ?
B7 B8 B4 105.9(3) . . ?
B7 B8 H8 123.6 . . ?
B9 B8 Co3 115.9(3) . . ?
B9 B8 B4 59.3(2) . . ?
B9 B8 B7 105.9(3) . . ?
B9 B8 H8 121.2 . . ?
B9 B8 B12 59.2(3) . . ?
B12 B8 Co3 116.3(3) . . ?
B12 B8 B4 106.3(3) . . ?
B12 B8 B7 59.3(3) . . ?
B12 B8 H8 120.9 . . ?
Co3 B4' H4' 111.5 . . ?
C1' B4' Co3 64.16(17) . . ?
C1' B4' B11' 57.4(2) . . ?
C1' B4' B8' 104.4(3) . . ?
C1' B4' H4' 126.5 . . ?
C1' B4' B12' 102.6(3) . . ?
B11' B4' Co3 116.8(2) . . ?
B11' B4' H4' 120.9 . . ?
B8' B4' Co3 65.47(18) . . ?
B8' B4' B11' 107.5(3) . . ?
B8' B4' H4' 122.5 . . ?
B12' B4' Co3 118.0(2) . . ?
B12' B4' B11' 59.1(2) . . ?
B12' B4' B8' 60.2(2) . . ?
B12' B4' H4' 121.4 . . ?
B11' B10' H10' 121.9 . . ?
B11' B10' B5' 107.3(3) . . ?
B11' B10' B9' 107.7(3) . . ?
B11' B10' B12' 59.9(3) . . ?
B6' B10' B11' 60.5(2) . . ?
B6' B10' H10' 121.4 . . ?
B6' B10' B5' 59.5(3) . . ?
B6' B10' B9' 107.9(3) . . ?
B6' B10' B12' 108.7(3) . . ?
B5' B10' H10' 122.4 . . ?
B5' B10' B9' 59.6(3) . . ?
B9' B10' H10' 121.9 . . ?
B12' B10' H10' 121.5 . . ?
B12' B10' B5' 107.6(3) . . ?
B12' B10' B9' 60.1(3) . . ?
C2' B6' C1' 55.7(2) . . ?
C2' B6' B11' 102.9(3) . . ?
C2' B6' B10' 104.5(3) . . ?
C2' B6' H6' 125.4 . . ?
C2' B6' B5' 58.5(2) . . ?
C1' B6' B11' 57.7(2) . . ?
C1' B6' B10' 103.8(3) . . ?
C1' B6' H6' 125.9 . . ?
C1' B6' B5' 103.3(3) . . ?
B11' B6' H6' 122.8 . . ?
B10' B6' B11' 60.0(3) . . ?
B10' B6' H6' 122.7 . . ?
B5' B6' B11' 107.8(3) . . ?
B5' B6' B10' 60.7(3) . . ?
B5' B6' H6' 122.1 . . ?
Co3 B7' H7' 111.5 . . ?
C2' B7' Co3 64.72(18) . . ?
C2' B7' B8' 106.0(3) . . ?
C2' B7' H7' 124.9 . . ?
C2' B7' B5' 58.6(2) . . ?
C2' B7' B9' 104.6(3) . . ?
B8' B7' Co3 65.00(18) . . ?
B8' B7' H7' 122.2 . . ?
B5' B7' Co3 118.1(3) . . ?
B5' B7' B8' 108.7(3) . . ?
B5' B7' H7' 119.8 . . ?
B9' B7' Co3 117.9(2) . . ?
B9' B7' B8' 60.3(2) . . ?
B9' B7' H7' 121.0 . . ?
B9' B7' B5' 59.7(3) . . ?
C1 B5 B4 58.4(2) . . ?
C1 B5 H5 124.9 . . ?
C1 B5 B10 104.6(3) . . ?
C1 B5 B6 60.0(3) . . ?
C1 B5 B9 103.7(3) . . ?
B4 B5 H5 121.0 . . ?
B10 B5 B4 108.4(3) . . ?
B10 B5 H5 122.5 . . ?
B10 B5 B6 59.3(3) . . ?
B10 B5 B9 60.1(3) . . ?
B6 B5 B4 109.2(3) . . ?
B6 B5 H5 120.9 . . ?
B9 B5 B4 59.8(2) . . ?
B9 B5 H5 123.0 . . ?
B9 B5 B6 107.7(3) . . ?
C2' B5' B10' 105.2(3) . . ?
C2' B5' B6' 60.2(2) . . ?
C2' B5' B7' 58.3(2) . . ?
C2' B5' H5' 124.6 . . ?
C2' B5' B9' 104.4(3) . . ?
B10' B5' B7' 108.3(3) . . ?
B10' B5' H5' 122.3 . . ?
B6' B5' B10' 59.8(3) . . ?
B6' B5' B7' 109.3(3) . . ?
B6' B5' H5' 120.4 . . ?
B6' B5' B9' 108.8(3) . . ?
B7' B5' H5' 121.3 . . ?
B9' B5' B10' 60.4(3) . . ?
B9' B5' B7' 59.8(3) . . ?
B9' B5' H5' 122.4 . . ?
B8' B9' H9' 120.5 . . ?
B10' B9' B8' 109.2(3) . . ?
B10' B9' H9' 121.4 . . ?
B7' B9' B8' 60.6(2) . . ?
B7' B9' B10' 108.5(3) . . ?
B7' B9' H9' 121.5 . . ?
B7' B9' B12' 107.8(3) . . ?
B5' B9' B8' 109.5(3) . . ?
B5' B9' B10' 60.0(3) . . ?
B5' B9' B7' 60.5(2) . . ?
B5' B9' H9' 121.4 . . ?
B5' B9' B12' 107.5(3) . . ?
B12' B9' B8' 60.4(2) . . ?
B12' B9' B10' 59.7(2) . . ?
B12' B9' H9' 122.3 . . ?
B5 B10 H10 121.5 . . ?
B5 B10 B9 60.0(3) . . ?
B5 B10 B12 108.2(3) . . ?
B5 B10 B11 107.8(3) . . ?
B6 B10 B5 60.8(3) . . ?
B6 B10 H10 121.2 . . ?
B6 B10 B9 108.8(3) . . ?
B6 B10 B12 108.4(3) . . ?
B6 B10 B11 59.6(3) . . ?
B9 B10 H10 121.6 . . ?
B9 B10 B12 60.0(3) . . ?
B9 B10 B11 107.7(3) . . ?
B12 B10 H10 121.5 . . ?
B12 B10 B11 60.1(3) . . ?
B11 B10 H10 122.2 . . ?
C2 B6 C1 55.8(2) . . ?
C2 B6 B5 103.1(3) . . ?
C2 B6 B10 104.1(3) . . ?
C2 B6 H6 125.7 . . ?
C2 B6 B11 58.0(2) . . ?
C1 B6 B5 57.9(3) . . ?
C1 B6 B10 103.5(3) . . ?
C1 B6 H6 125.9 . . ?
C1 B6 B11 103.2(3) . . ?
B5 B6 H6 122.5 . . ?
B10 B6 B5 59.9(3) . . ?
B10 B6 H6 122.9 . . ?
B10 B6 B11 60.9(3) . . ?
B11 B6 B5 108.1(3) . . ?
B11 B6 H6 122.1 . . ?
B11' B12' B8' 109.5(3) . . ?
B11' B12' B4' 61.3(3) . . ?
B11' B12' B10' 59.9(3) . . ?
B11' B12' B9' 107.8(3) . . ?
B11' B12' H12' 121.3 . . ?
B8' B12' H12' 120.8 . . ?
B4' B12' B8' 60.5(2) . . ?
B4' B12' B9' 108.4(3) . . ?
B4' B12' H12' 120.7 . . ?
B10' B12' B8' 109.4(3) . . ?
B10' B12' B4' 109.6(3) . . ?
B10' B12' B9' 60.2(2) . . ?
B10' B12' H12' 120.9 . . ?
B9' B12' B8' 60.1(2) . . ?
B9' B12' H12' 122.1 . . ?
B4 B9 B8 61.0(2) . . ?
B4 B9 H9 120.8 . . ?
B8 B9 H9 120.0 . . ?
B5 B9 B4 61.0(2) . . ?
B5 B9 B8 110.3(3) . . ?
B5 B9 B10 59.9(3) . . ?
B5 B9 H9 121.0 . . ?
B5 B9 B12 108.2(3) . . ?
B10 B9 B4 109.2(3) . . ?
B10 B9 B8 109.9(3) . . ?
B10 B9 H9 121.2 . . ?
B10 B9 B12 60.1(3) . . ?
B12 B9 B4 108.9(3) . . ?
B12 B9 B8 60.7(3) . . ?
B12 B9 H9 121.7 . . ?
B7 B12 B8 60.4(2) . . ?
B7 B12 H12 121.7 . . ?
B8 B12 H12 120.7 . . ?
B10 B12 B7 108.6(3) . . ?
B10 B12 B8 109.2(3) . . ?
B10 B12 H12 121.2 . . ?
B10 B12 B11 60.2(3) . . ?
B9 B12 B7 107.4(3) . . ?
B9 B12 B8 60.1(3) . . ?
B9 B12 B10 59.9(3) . . ?
B9 B12 H12 122.4 . . ?
B9 B12 B11 107.8(3) . . ?
B11 B12 B7 60.5(3) . . ?
B11 B12 B8 109.5(3) . . ?
B11 B12 H12 121.2 . . ?
N3 C2AB H2AA 109.5 . . ?
N3 C2AB H2AB 109.5 . . ?
N3 C2AB H2AC 109.5 . . ?
H2AA C2AB H2AB 109.5 . . ?
H2AA C2AB H2AC 109.5 . . ?
H2AB C2AB H2AC 109.5 . . ?
C2 B11 B7 58.2(2) . . ?
C2 B11 B10 104.8(3) . . ?
C2 B11 B6 60.5(2) . . ?
C2 B11 B12 104.3(3) . . ?
C2 B11 H11 124.5 . . ?
B7 B11 H11 121.4 . . ?
B10 B11 B7 107.6(3) . . ?
B10 B11 H11 122.8 . . ?
B6 B11 B7 109.3(3) . . ?
B6 B11 B10 59.5(3) . . ?
B6 B11 B12 108.1(3) . . ?
B6 B11 H11 120.5 . . ?
B12 B11 B7 59.8(2) . . ?
B12 B11 B10 59.7(3) . . ?
B12 B11 H11 122.8 . . ?
N3 C3AB H3AA 109.5 . . ?
N3 C3AB H3AB 109.5 . . ?
N3 C3AB H3AC 109.5 . . ?
H3AA C3AB H3AB 109.5 . . ?
H3AA C3AB H3AC 109.5 . . ?
H3AB C3AB H3AC 109.5 . . ?
N3 C1A H1AA 109.5 . . ?
N3 C1A H1AB 109.5 . . ?
N3 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N3 C4A H4AA 109.5 . . ?
N3 C4A H4AB 109.5 . . ?
N3 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N3 C4B H4BA 109.5 . . ?
N3 C4B H4BB 109.5 . . ?
N3 C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
N3 C1B H1BA 109.5 . . ?
N3 C1B H1BB 109.5 . . ?
N3 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?

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 C3 -102.3(3) . . . . ?
Co3 C2 C1 B4 50.5(2) . . . . ?
Co3 C2 C1 B5 119.4(3) . . . . ?
Co3 C2 C1 B6 158.4(3) . . . . ?
Co3 C2 B7 B8 -52.3(2) . . . . ?
Co3 C2 B7 B12 -114.9(3) . . . . ?
Co3 C2 B7 B11 -154.7(3) . . . . ?
Co3 C2 B6 C1 -24.3(3) . . . . ?
Co3 C2 B6 B5 10.9(4) . . . . ?
Co3 C2 B6 B10 72.6(4) . . . . ?
Co3 C2 B6 B11 114.3(3) . . . . ?
Co3 C2 B11 B7 28.5(3) . . . . ?
Co3 C2 B11 B10 -73.3(4) . . . . ?
Co3 C2 B11 B6 -114.4(3) . . . . ?
Co3 C2 B11 B12 -11.4(4) . . . . ?
Co3 C1 B4 B8 52.8(2) . . . . ?
Co3 C1 B4 B5 154.6(2) . . . . ?
Co3 C1 B4 B9 114.4(3) . . . . ?
Co3 C1 B5 B4 -28.4(3) . . . . ?
Co3 C1 B5 B10 74.4(4) . . . . ?
Co3 C1 B5 B6 114.9(3) . . . . ?
Co3 C1 B5 B9 12.3(4) . . . . ?
Co3 C1 B6 C2 24.4(3) . . . . ?
Co3 C1 B6 B5 -114.1(4) . . . . ?
Co3 C1 B6 B10 -73.6(4) . . . . ?
Co3 C1 B6 B11 -10.8(5) . . . . ?
Co3 C2' C1' C4 -102.7(3) . . . . ?
Co3 C2' C1' B11' 119.4(3) . . . . ?
Co3 C2' C1' B4' 50.5(2) . . . . ?
Co3 C2' C1' B6' 158.3(3) . . . . ?
Co3 C2' B6' C1' -24.2(3) . . . . ?
Co3 C2' B6' B11' 10.8(4) . . . . ?
Co3 C2' B6' B10' 72.7(4) . . . . ?
Co3 C2' B6' B5' 113.9(3) . . . . ?
Co3 C2' B7' B8' -51.6(2) . . . . ?
Co3 C2' B7' B5' -154.0(2) . . . . ?
Co3 C2' B7' B9' -114.3(3) . . . . ?
Co3 C2' B5' B10' -73.0(4) . . . . ?
Co3 C2' B5' B6' -114.0(3) . . . . ?
Co3 C2' B5' B7' 29.4(3) . . . . ?
Co3 C2' B5' B9' -10.3(4) . . . . ?
Co3 C1' B11' B4' -27.9(3) . . . . ?
Co3 C1' B11' B10' 74.9(4) . . . . ?
Co3 C1' B11' B6' 115.2(3) . . . . ?
Co3 C1' B11' B12' 12.4(4) . . . . ?
Co3 C1' B4' B11' 154.9(2) . . . . ?
Co3 C1' B4' B8' 53.1(2) . . . . ?
Co3 C1' B4' B12' 115.2(3) . . . . ?
Co3 C1' B6' C2' 24.6(3) . . . . ?
Co3 C1' B6' B11' -113.9(3) . . . . ?
Co3 C1' B6' B10' -73.8(3) . . . . ?
Co3 C1' B6' B5' -11.1(4) . . . . ?
Co3 B4 B8 B7 49.7(2) . . . . ?
Co3 B4 B8 B9 149.1(3) . . . . ?
Co3 B4 B8 B12 111.7(3) . . . . ?
Co3 B4 B5 C1 26.0(2) . . . . ?
Co3 B4 B5 B10 -70.2(4) . . . . ?
Co3 B4 B5 B6 -7.2(4) . . . . ?
Co3 B4 B5 B9 -106.9(3) . . . . ?
Co3 B4 B9 B8 -31.7(3) . . . . ?
Co3 B4 B9 B5 107.8(3) . . . . ?
Co3 B4 B9 B10 70.9(4) . . . . ?
Co3 B4 B9 B12 7.0(4) . . . . ?
Co3 B8' B4' C1' -52.3(2) . . . . ?
Co3 B8' B4' B11' -112.1(3) . . . . ?
Co3 B8' B4' B12' -148.9(3) . . . . ?
Co3 B8' B7' C2' 51.4(2) . . . . ?
Co3 B8' B7' B5' 113.0(3) . . . . ?
Co3 B8' B7' B9' 149.4(3) . . . . ?
Co3 B8' B9' B10' 69.8(4) . . . . ?
Co3 B8' B9' B7' -31.0(3) . . . . ?
Co3 B8' B9' B5' 5.9(4) . . . . ?
Co3 B8' B9' B12' 105.5(3) . . . . ?
Co3 B8' B12' B11' -7.2(4) . . . . ?
Co3 B8' B12' B4' 31.0(3) . . . . ?
Co3 B8' B12' B10' -71.2(4) . . . . ?
Co3 B8' B12' B9' -107.1(3) . . . . ?
Co3 B7 B8 B4 -49.5(2) . . . . ?
Co3 B7 B8 B9 -111.4(3) . . . . ?
Co3 B7 B8 B12 -149.4(3) . . . . ?
Co3 B7 B12 B8 31.7(3) . . . . ?
Co3 B7 B12 B10 -70.4(4) . . . . ?
Co3 B7 B12 B9 -7.1(4) . . . . ?
Co3 B7 B12 B11 -108.0(3) . . . . ?
Co3 B7 B11 C2 -26.1(3) . . . . ?
Co3 B7 B11 B10 70.7(4) . . . . ?
Co3 B7 B11 B6 7.6(4) . . . . ?
Co3 B7 B11 B12 107.9(3) . . . . ?
Co3 B8 B9 B4 30.8(3) . . . . ?
Co3 B8 B9 B5 -6.4(4) . . . . ?
Co3 B8 B9 B10 -70.7(4) . . . . ?
Co3 B8 B9 B12 -106.5(3) . . . . ?
Co3 B8 B12 B7 -30.7(3) . . . . ?
Co3 B8 B12 B10 70.2(4) . . . . ?
Co3 B8 B12 B9 105.8(3) . . . . ?
Co3 B8 B12 B11 6.0(4) . . . . ?
Co3 B4' B12' B11' 106.1(3) . . . . ?
Co3 B4' B12' B8' -32.2(3) . . . . ?
Co3 B4' B12' B10' 69.6(4) . . . . ?
Co3 B4' B12' B9' 5.5(4) . . . . ?
Co3 B7' B5' C2' -26.7(3) . . . . ?
Co3 B7' B5' B10' 70.2(4) . . . . ?
Co3 B7' B5' B6' 6.6(4) . . . . ?
Co3 B7' B5' B9' 107.6(3) . . . . ?
Co3 B7' B9' B8' 31.5(3) . . . . ?
Co3 B7' B9' B10' -70.6(4) . . . . ?
Co3 B7' B9' B5' -107.9(3) . . . . ?
Co3 B7' B9' B12' -7.5(4) . . . . ?
C4 C1' B11' B4' 116.3(3) . . . . ?
C4 C1' B11' B10' -140.8(3) . . . . ?
C4 C1' B11' B6' -100.6(4) . . . . ?
C4 C1' B11' B12' 156.6(3) . . . . ?
C4 C1' B4' Co3 100.7(3) . . . . ?
C4 C1' B4' B11' -104.4(4) . . . . ?
C4 C1' B4' B8' 153.8(3) . . . . ?
C4 C1' B4' B12' -144.1(3) . . . . ?
C4 C1' B6' C2' -112.5(3) . . . . ?
C4 C1' B6' B11' 108.9(3) . . . . ?
C4 C1' B6' B10' 149.1(3) . . . . ?
C4 C1' B6' B5' -148.3(3) . . . . ?
C2 C1 B4 Co3 -50.8(2) . . . . ?
C2 C1 B4 B8 1.9(3) . . . . ?
C2 C1 B4 B5 103.8(3) . . . . ?
C2 C1 B4 B9 63.6(3) . . . . ?
C2 C1 B5 B4 -104.5(3) . . . . ?
C2 C1 B5 B10 -1.7(4) . . . . ?
C2 C1 B5 B6 38.8(3) . . . . ?
C2 C1 B5 B9 -63.8(4) . . . . ?
C2 C1 B6 B5 -138.5(3) . . . . ?
C2 C1 B6 B10 -98.0(3) . . . . ?
C2 C1 B6 B11 -35.2(3) . . . . ?
C2 B7 B8 Co3 52.3(2) . . . . ?
C2 B7 B8 B4 2.7(4) . . . . ?
C2 B7 B8 B9 -59.2(3) . . . . ?
C2 B7 B8 B12 -97.1(3) . . . . ?
C2 B7 B12 B8 100.8(3) . . . . ?
C2 B7 B12 B10 -1.3(4) . . . . ?
C2 B7 B12 B9 62.0(4) . . . . ?
C2 B7 B12 B11 -38.9(3) . . . . ?
C2 B7 B11 B10 96.9(3) . . . . ?
C2 B7 B11 B6 33.8(3) . . . . ?
C2 B7 B11 B12 134.0(3) . . . . ?
C2 B6 B11 B7 -32.9(3) . . . . ?
C2 B6 B11 B10 -132.5(3) . . . . ?
C2 B6 B11 B12 -96.4(3) . . . . ?
C1 C2 B7 Co3 50.7(2) . . . . ?
C1 C2 B7 B8 -1.6(4) . . . . ?
C1 C2 B7 B12 -64.3(4) . . . . ?
C1 C2 B7 B11 -104.0(3) . . . . ?
C1 C2 B6 B5 35.1(3) . . . . ?
C1 C2 B6 B10 96.9(4) . . . . ?
C1 C2 B6 B11 138.6(3) . . . . ?
C1 C2 B11 B7 103.9(3) . . . . ?
C1 C2 B11 B10 2.2(4) . . . . ?
C1 C2 B11 B6 -39.0(3) . . . . ?
C1 C2 B11 B12 64.1(4) . . . . ?
C1 B4 B8 Co3 -52.5(2) . . . . ?
C1 B4 B8 B7 -2.8(3) . . . . ?
C1 B4 B8 B9 96.6(3) . . . . ?
C1 B4 B8 B12 59.2(3) . . . . ?
C1 B4 B5 B10 -96.2(3) . . . . ?
C1 B4 B5 B6 -33.2(3) . . . . ?
C1 B4 B5 B9 -132.9(3) . . . . ?
C1 B4 B9 B8 -99.9(3) . . . . ?
C1 B4 B9 B5 39.6(3) . . . . ?
C1 B4 B9 B10 2.8(4) . . . . ?
C1 B4 B9 B12 -61.2(4) . . . . ?
C1 B5 B10 B6 40.8(3) . . . . ?
C1 B5 B10 B9 -97.6(3) . . . . ?
C1 B5 B10 B12 -60.6(4) . . . . ?
C1 B5 B10 B11 2.9(4) . . . . ?
C1 B5 B6 C2 -34.2(2) . . . . ?
C1 B5 B6 B10 -133.0(3) . . . . ?
C1 B5 B6 B11 -94.4(3) . . . . ?
C1 B5 B9 B4 -39.9(3) . . . . ?
C1 B5 B9 B8 -2.7(4) . . . . ?
C1 B5 B9 B10 99.2(3) . . . . ?
C1 B5 B9 B12 62.1(4) . . . . ?
C1 B6 B11 C2 34.2(3) . . . . ?
C1 B6 B11 B7 1.3(4) . . . . ?
C1 B6 B11 B10 -98.3(4) . . . . ?
C1 B6 B11 B12 -62.2(4) . . . . ?
C3 C1 B4 Co3 100.9(3) . . . . ?
C3 C1 B4 B8 153.7(3) . . . . ?
C3 C1 B4 B5 -104.4(4) . . . . ?
C3 C1 B4 B9 -144.6(3) . . . . ?
C3 C1 B5 B4 115.6(4) . . . . ?
C3 C1 B5 B10 -141.6(3) . . . . ?
C3 C1 B5 B6 -101.1(4) . . . . ?
C3 C1 B5 B9 156.3(3) . . . . ?
C3 C1 B6 C2 -112.9(4) . . . . ?
C3 C1 B6 B5 108.6(4) . . . . ?
C3 C1 B6 B10 149.1(3) . . . . ?
C3 C1 B6 B11 -148.1(3) . . . . ?
C2' C1' B11' B4' -104.4(3) . . . . ?
C2' C1' B11' B10' -1.5(4) . . . . ?
C2' C1' B11' B6' 38.8(3) . . . . ?
C2' C1' B11' B12' -64.0(3) . . . . ?
C2' C1' B4' Co3 -51.0(2) . . . . ?
C2' C1' B4' B11' 103.9(3) . . . . ?
C2' C1' B4' B8' 2.1(3) . . . . ?
C2' C1' B4' B12' 64.2(3) . . . . ?
C2' C1' B6' B11' -138.6(3) . . . . ?
C2' C1' B6' B10' -98.4(3) . . . . ?
C2' C1' B6' B5' -35.8(3) . . . . ?
C2' B6' B5' B10' -133.0(3) . . . . ?
C2' B6' B5' B7' -32.6(3) . . . . ?
C2' B6' B5' B9' -96.2(3) . . . . ?
C2' B7' B5' B10' 96.9(3) . . . . ?
C2' B7' B5' B6' 33.3(3) . . . . ?
C2' B7' B5' B9' 134.3(3) . . . . ?
C2' B7' B9' B8' 100.3(3) . . . . ?
C2' B7' B9' B10' -1.8(4) . . . . ?
C2' B7' B9' B5' -39.1(3) . . . . ?
C2' B7' B9' B12' 61.4(4) . . . . ?
C2' B5' B9' B8' 2.0(4) . . . . ?
C2' B5' B9' B10' -99.5(3) . . . . ?
C2' B5' B9' B7' 38.9(3) . . . . ?
C2' B5' B9' B12' -62.0(3) . . . . ?
C1' C2' B6' B11' 35.0(3) . . . . ?
C1' C2' B6' B10' 96.9(3) . . . . ?
C1' C2' B6' B5' 138.1(3) . . . . ?
C1' C2' B7' Co3 50.6(2) . . . . ?
C1' C2' B7' B8' -0.9(4) . . . . ?
C1' C2' B7' B5' -103.3(3) . . . . ?
C1' C2' B7' B9' -63.7(3) . . . . ?
C1' C2' B5' B10' 1.7(4) . . . . ?
C1' C2' B5' B6' -39.2(3) . . . . ?
C1' C2' B5' B7' 104.1(3) . . . . ?
C1' C2' B5' B9' 64.4(4) . . . . ?
C1' B11' B4' Co3 25.3(2) . . . . ?
C1' B11' B4' B8' 96.1(3) . . . . ?
C1' B11' B4' B12' 133.4(3) . . . . ?
C1' B11' B10' B6' 40.6(3) . . . . ?
C1' B11' B10' B5' 2.4(4) . . . . ?
C1' B11' B10' B9' -60.4(4) . . . . ?
C1' B11' B10' B12' -98.2(3) . . . . ?
C1' B11' B6' C2' -34.1(3) . . . . ?
C1' B11' B6' B10' -133.6(3) . . . . ?
C1' B11' B6' B5' -94.8(3) . . . . ?
C1' B11' B12' B8' -2.3(4) . . . . ?
C1' B11' B12' B4' -40.1(2) . . . . ?
C1' B11' B12' B10' 99.5(3) . . . . ?
C1' B11' B12' B9' 61.6(3) . . . . ?
C1' B4' B12' B11' 38.9(3) . . . . ?
C1' B4' B12' B8' -99.5(3) . . . . ?
C1' B4' B12' B10' 2.3(4) . . . . ?
C1' B4' B12' B9' -61.8(4) . . . . ?
C1' B6' B5' C2' 34.5(3) . . . . ?
C1' B6' B5' B10' -98.5(3) . . . . ?
C1' B6' B5' B7' 2.0(4) . . . . ?
C1' B6' B5' B9' -61.7(4) . . . . ?
B4 C1 B5 B10 102.8(3) . . . . ?
B4 C1 B5 B6 143.3(3) . . . . ?
B4 C1 B5 B9 40.6(3) . . . . ?
B4 C1 B6 C2 102.3(3) . . . . ?
B4 C1 B6 B5 -36.3(3) . . . . ?
B4 C1 B6 B10 4.3(4) . . . . ?
B4 C1 B6 B11 67.1(4) . . . . ?
B4 B8 B9 B5 -37.3(3) . . . . ?
B4 B8 B9 B10 -101.5(3) . . . . ?
B4 B8 B9 B12 -137.3(3) . . . . ?
B4 B8 B12 B7 -99.1(3) . . . . ?
B4 B8 B12 B10 1.9(4) . . . . ?
B4 B8 B12 B9 37.4(3) . . . . ?
B4 B8 B12 B11 -62.4(4) . . . . ?
B4 B5 B10 B6 101.9(3) . . . . ?
B4 B5 B10 B9 -36.6(3) . . . . ?
B4 B5 B10 B12 0.5(4) . . . . ?
B4 B5 B10 B11 64.0(4) . . . . ?
B4 B5 B6 C2 -1.6(4) . . . . ?
B4 B5 B6 C1 32.6(3) . . . . ?
B4 B5 B6 B10 -100.4(3) . . . . ?
B4 B5 B6 B11 -61.8(4) . . . . ?
B4 B5 B9 B8 37.3(3) . . . . ?
B4 B5 B9 B10 139.1(3) . . . . ?
B4 B5 B9 B12 102.0(3) . . . . ?
B4 B9 B12 B7 0.0(4) . . . . ?
B4 B9 B12 B8 -38.8(3) . . . . ?
B4 B9 B12 B10 101.8(3) . . . . ?
B4 B9 B12 B11 63.8(4) . . . . ?
B11' C1' B4' Co3 -154.9(2) . . . . ?
B11' C1' B4' B8' -101.8(3) . . . . ?
B11' C1' B4' B12' -39.7(3) . . . . ?
B11' C1' B6' C2' 138.6(3) . . . . ?
B11' C1' B6' B10' 40.2(3) . . . . ?
B11' C1' B6' B5' 102.8(3) . . . . ?
B11' B4' B12' B8' -138.3(3) . . . . ?
B11' B4' B12' B10' -36.5(3) . . . . ?
B11' B4' B12' B9' -100.6(3) . . . . ?
B11' B10' B6' C2' -96.7(3) . . . . ?
B11' B10' B6' C1' -39.1(3) . . . . ?
B11' B10' B6' B5' -136.8(3) . . . . ?
B11' B10' B5' C2' -2.5(4) . . . . ?
B11' B10' B5' B6' 38.6(3) . . . . ?
B11' B10' B5' B7' -63.5(4) . . . . ?
B11' B10' B5' B9' -100.7(3) . . . . ?
B11' B10' B9' B8' -1.8(4) . . . . ?
B11' B10' B9' B7' 62.6(4) . . . . ?
B11' B10' B9' B5' 100.1(3) . . . . ?
B11' B10' B9' B12' -37.7(3) . . . . ?
B11' B10' B12' B8' 101.8(3) . . . . ?
B11' B10' B12' B4' 37.1(3) . . . . ?
B11' B10' B12' B9' 137.6(3) . . . . ?
B11' B6' B5' C2' 94.5(3) . . . . ?
B11' B6' B5' B10' -38.5(3) . . . . ?
B11' B6' B5' B7' 61.9(4) . . . . ?
B11' B6' B5' B9' -1.7(4) . . . . ?
B8' B4' B12' B11' 138.3(3) . . . . ?
B8' B4' B12' B10' 101.8(3) . . . . ?
B8' B4' B12' B9' 37.7(3) . . . . ?
B8' B7' B5' C2' -97.7(3) . . . . ?
B8' B7' B5' B10' -0.9(4) . . . . ?
B8' B7' B5' B6' -64.4(4) . . . . ?
B8' B7' B5' B9' 36.6(3) . . . . ?
B8' B7' B9' B10' -102.1(3) . . . . ?
B8' B7' B9' B5' -139.4(3) . . . . ?
B8' B7' B9' B12' -39.0(3) . . . . ?
B8' B9' B12' B11' -102.7(3) . . . . ?
B8' B9' B12' B4' -37.9(3) . . . . ?
B8' B9' B12' B10' -140.4(3) . . . . ?
B7 C2 C1 Co3 -50.7(2) . . . . ?
B7 C2 C1 C3 -153.1(3) . . . . ?
B7 C2 C1 B4 -0.2(4) . . . . ?
B7 C2 C1 B5 68.7(4) . . . . ?
B7 C2 C1 B6 107.7(3) . . . . ?
B7 C2 B6 C1 -102.0(3) . . . . ?
B7 C2 B6 B5 -66.9(4) . . . . ?
B7 C2 B6 B10 -5.1(4) . . . . ?
B7 C2 B6 B11 36.6(3) . . . . ?
B7 C2 B11 B10 -101.8(3) . . . . ?
B7 C2 B11 B6 -142.9(3) . . . . ?
B7 C2 B11 B12 -39.9(3) . . . . ?
B7 B8 B9 B4 99.3(3) . . . . ?
B7 B8 B9 B5 62.0(4) . . . . ?
B7 B8 B9 B10 -2.2(4) . . . . ?
B7 B8 B9 B12 -38.0(3) . . . . ?
B7 B8 B12 B10 100.9(4) . . . . ?
B7 B8 B12 B9 136.5(3) . . . . ?
B7 B8 B12 B11 36.7(3) . . . . ?
B7 B12 B11 C2 39.1(3) . . . . ?
B7 B12 B11 B10 138.2(3) . . . . ?
B7 B12 B11 B6 102.2(3) . . . . ?
B8 B4 B5 C1 96.9(3) . . . . ?
B8 B4 B5 B10 0.7(4) . . . . ?
B8 B4 B5 B6 63.7(4) . . . . ?
B8 B4 B5 B9 -36.0(3) . . . . ?
B8 B4 B9 B5 139.5(3) . . . . ?
B8 B4 B9 B10 102.7(3) . . . . ?
B8 B4 B9 B12 38.7(3) . . . . ?
B8 B7 B12 B10 -102.1(3) . . . . ?
B8 B7 B12 B9 -38.7(3) . . . . ?
B8 B7 B12 B11 -139.7(3) . . . . ?
B8 B7 B11 C2 -97.6(3) . . . . ?
B8 B7 B11 B10 -0.8(4) . . . . ?
B8 B7 B11 B6 -63.9(4) . . . . ?
B8 B7 B11 B12 36.4(3) . . . . ?
B8 B9 B12 B7 38.9(3) . . . . ?
B8 B9 B12 B10 140.6(3) . . . . ?
B8 B9 B12 B11 102.7(3) . . . . ?
B8 B12 B11 C2 2.5(4) . . . . ?
B8 B12 B11 B7 -36.6(3) . . . . ?
B8 B12 B11 B10 101.6(3) . . . . ?
B8 B12 B11 B6 65.6(4) . . . . ?
B4' C1' B11' B10' 102.9(3) . . . . ?
B4' C1' B11' B6' 143.2(3) . . . . ?
B4' C1' B11' B12' 40.4(3) . . . . ?
B4' C1' B6' C2' 102.2(3) . . . . ?
B4' C1' B6' B11' -36.3(3) . . . . ?
B4' C1' B6' B10' 3.9(4) . . . . ?
B4' C1' B6' B5' 66.5(4) . . . . ?
B4' B11' B10' B6' 102.6(3) . . . . ?
B4' B11' B10' B5' 64.5(4) . . . . ?
B4' B11' B10' B9' 1.6(4) . . . . ?
B4' B11' B10' B12' -36.2(3) . . . . ?
B4' B11' B6' C2' -0.9(4) . . . . ?
B4' B11' B6' C1' 33.2(3) . . . . ?
B4' B11' B6' B10' -100.4(3) . . . . ?
B4' B11' B6' B5' -61.6(4) . . . . ?
B4' B11' B12' B8' 37.9(3) . . . . ?
B4' B11' B12' B10' 139.6(3) . . . . ?
B4' B11' B12' B9' 101.7(3) . . . . ?
B4' B8' B7' Co3 -49.3(2) . . . . ?
B4' B8' B7' C2' 2.1(4) . . . . ?
B4' B8' B7' B5' 63.8(4) . . . . ?
B4' B8' B7' B9' 100.1(3) . . . . ?
B4' B8' B9' B10' 1.3(4) . . . . ?
B4' B8' B9' B7' -99.5(3) . . . . ?
B4' B8' B9' B5' -62.7(4) . . . . ?
B4' B8' B9' B12' 36.9(3) . . . . ?
B4' B8' B12' B11' -38.2(3) . . . . ?
B4' B8' B12' B10' -102.1(4) . . . . ?
B4' B8' B12' B9' -138.0(3) . . . . ?
B10' B11' B4' Co3 -71.7(4) . . . . ?
B10' B11' B4' C1' -97.0(3) . . . . ?
B10' B11' B4' B8' -0.8(4) . . . . ?
B10' B11' B4' B12' 36.4(3) . . . . ?
B10' B11' B6' C2' 99.5(3) . . . . ?
B10' B11' B6' C1' 133.6(3) . . . . ?
B10' B11' B6' B5' 38.8(3) . . . . ?
B10' B11' B12' B8' -101.7(3) . . . . ?
B10' B11' B12' B4' -139.6(3) . . . . ?
B10' B11' B12' B9' -37.9(3) . . . . ?
B10' B6' B5' C2' 133.0(3) . . . . ?
B10' B6' B5' B7' 100.4(3) . . . . ?
B10' B6' B5' B9' 36.8(3) . . . . ?
B10' B5' B9' B8' 101.5(3) . . . . ?
B10' B5' B9' B7' 138.4(3) . . . . ?
B10' B5' B9' B12' 37.4(3) . . . . ?
B10' B9' B12' B11' 37.8(3) . . . . ?
B10' B9' B12' B8' 140.4(3) . . . . ?
B10' B9' B12' B4' 102.6(4) . . . . ?
B6' C2' C1' Co3 -158.3(3) . . . . ?
B6' C2' C1' C4 99.0(4) . . . . ?
B6' C2' C1' B11' -38.9(3) . . . . ?
B6' C2' C1' B4' -107.8(3) . . . . ?
B6' C2' B7' Co3 118.9(3) . . . . ?
B6' C2' B7' B8' 67.4(3) . . . . ?
B6' C2' B7' B5' -35.1(3) . . . . ?
B6' C2' B7' B9' 4.6(4) . . . . ?
B6' C2' B5' B10' 40.9(3) . . . . ?
B6' C2' B5' B7' 143.3(3) . . . . ?
B6' C2' B5' B9' 103.6(3) . . . . ?
B6' C1' B11' B4' -143.2(3) . . . . ?
B6' C1' B11' B10' -40.3(3) . . . . ?
B6' C1' B11' B12' -102.8(3) . . . . ?
B6' C1' B4' Co3 -119.1(3) . . . . ?
B6' C1' B4' B11' 35.8(3) . . . . ?
B6' C1' B4' B8' -66.0(3) . . . . ?
B6' C1' B4' B12' -3.9(4) . . . . ?
B6' B11' B4' Co3 -8.3(4) . . . . ?
B6' B11' B4' C1' -33.6(3) . . . . ?
B6' B11' B4' B8' 62.6(4) . . . . ?
B6' B11' B4' B12' 99.8(3) . . . . ?
B6' B11' B10' B5' -38.1(3) . . . . ?
B6' B11' B10' B9' -101.0(3) . . . . ?
B6' B11' B10' B12' -138.8(3) . . . . ?
B6' B11' B12' B8' -65.1(4) . . . . ?
B6' B11' B12' B4' -102.9(3) . . . . ?
B6' B11' B12' B10' 36.7(3) . . . . ?
B6' B11' B12' B9' -1.2(4) . . . . ?
B6' B10' B5' C2' -41.1(3) . . . . ?
B6' B10' B5' B7' -102.2(3) . . . . ?
B6' B10' B5' B9' -139.3(3) . . . . ?
B6' B10' B9' B8' -65.8(4) . . . . ?
B6' B10' B9' B7' -1.4(4) . . . . ?
B6' B10' B9' B5' 36.2(3) . . . . ?
B6' B10' B9' B12' -101.7(3) . . . . ?
B6' B10' B12' B11' -37.3(3) . . . . ?
B6' B10' B12' B8' 64.5(4) . . . . ?
B6' B10' B12' B4' -0.2(4) . . . . ?
B6' B10' B12' B9' 100.4(3) . . . . ?
B6' B5' B9' B8' 65.0(4) . . . . ?
B6' B5' B9' B10' -36.5(3) . . . . ?
B6' B5' B9' B7' 101.9(3) . . . . ?
B6' B5' B9' B12' 0.9(4) . . . . ?
B7' C2' C1' Co3 -51.2(2) . . . . ?
B7' C2' C1' C4 -153.9(3) . . . . ?
B7' C2' C1' B11' 68.1(4) . . . . ?
B7' C2' C1' B4' -0.8(4) . . . . ?
B7' C2' C1' B6' 107.0(3) . . . . ?
B7' C2' B6' C1' -102.4(3) . . . . ?
B7' C2' B6' B11' -67.4(4) . . . . ?
B7' C2' B6' B10' -5.5(4) . . . . ?
B7' C2' B6' B5' 35.8(3) . . . . ?
B7' C2' B5' B10' -102.4(3) . . . . ?
B7' C2' B5' B6' -143.3(3) . . . . ?
B7' C2' B5' B9' -39.7(3) . . . . ?
B7' B8' B4' Co3 49.8(2) . . . . ?
B7' B8' B4' C1' -2.5(3) . . . . ?
B7' B8' B4' B11' -62.3(3) . . . . ?
B7' B8' B4' B12' -99.1(3) . . . . ?
B7' B8' B9' B10' 100.8(3) . . . . ?
B7' B8' B9' B5' 36.9(3) . . . . ?
B7' B8' B9' B12' 136.5(3) . . . . ?
B7' B8' B12' B11' 61.9(4) . . . . ?
B7' B8' B12' B4' 100.1(3) . . . . ?
B7' B8' B12' B10' -2.0(4) . . . . ?
B7' B8' B12' B9' -37.9(3) . . . . ?
B7' B5' B9' B8' -36.9(3) . . . . ?
B7' B5' B9' B10' -138.4(3) . . . . ?
B7' B5' B9' B12' -100.9(3) . . . . ?
B7' B9' B12' B11' -63.6(4) . . . . ?
B7' B9' B12' B8' 39.0(3) . . . . ?
B7' B9' B12' B4' 1.2(4) . . . . ?
B7' B9' B12' B10' -101.4(3) . . . . ?
B5 C1 B4 Co3 -154.6(2) . . . . ?
B5 C1 B4 B8 -101.9(3) . . . . ?
B5 C1 B4 B9 -40.2(3) . . . . ?
B5 C1 B6 C2 138.5(3) . . . . ?
B5 C1 B6 B10 40.5(3) . . . . ?
B5 C1 B6 B11 103.3(3) . . . . ?
B5 B4 B8 Co3 -113.2(3) . . . . ?
B5 B4 B8 B7 -63.5(3) . . . . ?
B5 B4 B8 B9 35.8(3) . . . . ?
B5 B4 B8 B12 -1.5(4) . . . . ?
B5 B4 B9 B8 -139.5(3) . . . . ?
B5 B4 B9 B10 -36.9(3) . . . . ?
B5 B4 B9 B12 -100.8(4) . . . . ?
B5 B10 B6 C2 -97.1(3) . . . . ?
B5 B10 B6 C1 -39.5(3) . . . . ?
B5 B10 B6 B11 -137.3(3) . . . . ?
B5 B10 B9 B4 37.3(3) . . . . ?
B5 B10 B9 B8 102.5(3) . . . . ?
B5 B10 B9 B12 138.6(3) . . . . ?
B5 B10 B12 B7 62.7(4) . . . . ?
B5 B10 B12 B8 -1.5(5) . . . . ?
B5 B10 B12 B9 -37.1(3) . . . . ?
B5 B10 B12 B11 100.5(4) . . . . ?
B5 B10 B11 C2 -3.1(4) . . . . ?
B5 B10 B11 B7 -64.0(4) . . . . ?
B5 B10 B11 B6 38.5(3) . . . . ?
B5 B10 B11 B12 -101.2(3) . . . . ?
B5 B6 B11 C2 94.3(3) . . . . ?
B5 B6 B11 B7 61.4(4) . . . . ?
B5 B6 B11 B10 -38.1(3) . . . . ?
B5 B6 B11 B12 -2.1(4) . . . . ?
B5 B9 B12 B7 -64.7(4) . . . . ?
B5 B9 B12 B8 -103.6(3) . . . . ?
B5 B9 B12 B10 37.0(3) . . . . ?
B5 B9 B12 B11 -0.9(4) . . . . ?
B5' C2' C1' Co3 -119.5(3) . . . . ?
B5' C2' C1' C4 137.8(4) . . . . ?
B5' C2' C1' B11' -0.1(4) . . . . ?
B5' C2' C1' B4' -69.0(3) . . . . ?
B5' C2' C1' B6' 38.8(3) . . . . ?
B5' C2' B6' C1' -138.1(3) . . . . ?
B5' C2' B6' B11' -103.1(3) . . . . ?
B5' C2' B6' B10' -41.2(3) . . . . ?
B5' C2' B7' Co3 154.0(2) . . . . ?
B5' C2' B7' B8' 102.4(3) . . . . ?
B5' C2' B7' B9' 39.7(3) . . . . ?
B5' B10' B6' C2' 40.1(3) . . . . ?
B5' B10' B6' C1' 97.7(3) . . . . ?
B5' B10' B6' B11' 136.8(3) . . . . ?
B5' B10' B9' B8' -101.9(3) . . . . ?
B5' B10' B9' B7' -37.5(3) . . . . ?
B5' B10' B9' B12' -137.8(3) . . . . ?
B5' B10' B12' B11' -100.2(3) . . . . ?
B5' B10' B12' B8' 1.5(4) . . . . ?
B5' B10' B12' B4' -63.1(4) . . . . ?
B5' B10' B12' B9' 37.4(3) . . . . ?
B5' B7' B9' B8' 139.4(3) . . . . ?
B5' B7' B9' B10' 37.3(3) . . . . ?
B5' B7' B9' B12' 100.5(3) . . . . ?
B5' B9' B12' B11' 0.2(4) . . . . ?
B5' B9' B12' B8' 102.9(3) . . . . ?
B5' B9' B12' B4' 65.0(4) . . . . ?
B5' B9' B12' B10' -37.6(3) . . . . ?
B9' B8' B4' Co3 111.8(3) . . . . ?
B9' B8' B4' C1' 59.5(3) . . . . ?
B9' B8' B4' B11' -0.3(4) . . . . ?
B9' B8' B4' B12' -37.0(3) . . . . ?
B9' B8' B7' Co3 -149.4(3) . . . . ?
B9' B8' B7' C2' -98.0(3) . . . . ?
B9' B8' B7' B5' -36.3(3) . . . . ?
B9' B8' B12' B11' 99.8(3) . . . . ?
B9' B8' B12' B4' 138.0(3) . . . . ?
B9' B8' B12' B10' 35.9(3) . . . . ?
B9' B10' B6' C2' 3.9(4) . . . . ?
B9' B10' B6' C1' 61.5(4) . . . . ?
B9' B10' B6' B11' 100.6(3) . . . . ?
B9' B10' B6' B5' -36.2(3) . . . . ?
B9' B10' B5' C2' 98.2(3) . . . . ?
B9' B10' B5' B6' 139.3(3) . . . . ?
B9' B10' B5' B7' 37.2(3) . . . . ?
B9' B10' B12' B11' -137.6(3) . . . . ?
B9' B10' B12' B8' -35.9(3) . . . . ?
B9' B10' B12' B4' -100.5(3) . . . . ?
B9' B7' B5' C2' -134.3(3) . . . . ?
B9' B7' B5' B10' -37.5(3) . . . . ?
B9' B7' B5' B6' -101.0(3) . . . . ?
B10 B5 B6 C2 98.8(3) . . . . ?
B10 B5 B6 C1 133.0(3) . . . . ?
B10 B5 B6 B11 38.6(3) . . . . ?
B10 B5 B9 B4 -139.1(3) . . . . ?
B10 B5 B9 B8 -101.9(4) . . . . ?
B10 B5 B9 B12 -37.1(3) . . . . ?
B10 B6 B11 C2 132.5(3) . . . . ?
B10 B6 B11 B7 99.6(3) . . . . ?
B10 B6 B11 B12 36.0(3) . . . . ?
B10 B9 B12 B7 -101.8(3) . . . . ?
B10 B9 B12 B8 -140.6(3) . . . . ?
B10 B9 B12 B11 -38.0(3) . . . . ?
B10 B12 B11 C2 -99.1(3) . . . . ?
B10 B12 B11 B7 -138.2(3) . . . . ?
B10 B12 B11 B6 -36.0(3) . . . . ?
B6 C2 C1 Co3 -158.4(3) . . . . ?
B6 C2 C1 C3 99.3(4) . . . . ?
B6 C2 C1 B4 -107.9(3) . . . . ?
B6 C2 C1 B5 -39.0(3) . . . . ?
B6 C2 B7 Co3 119.0(3) . . . . ?
B6 C2 B7 B8 66.7(4) . . . . ?
B6 C2 B7 B12 4.0(4) . . . . ?
B6 C2 B7 B11 -35.7(3) . . . . ?
B6 C2 B11 B7 142.9(3) . . . . ?
B6 C2 B11 B10 41.1(3) . . . . ?
B6 C2 B11 B12 103.0(3) . . . . ?
B6 C1 B4 Co3 -118.9(3) . . . . ?
B6 C1 B4 B8 -66.2(3) . . . . ?
B6 C1 B4 B5 35.7(3) . . . . ?
B6 C1 B4 B9 -4.5(4) . . . . ?
B6 C1 B5 B4 -143.3(3) . . . . ?
B6 C1 B5 B10 -40.5(3) . . . . ?
B6 C1 B5 B9 -102.7(3) . . . . ?
B6 B5 B10 B9 -138.5(3) . . . . ?
B6 B5 B10 B12 -101.4(4) . . . . ?
B6 B5 B10 B11 -37.9(3) . . . . ?
B6 B5 B9 B4 -102.4(3) . . . . ?
B6 B5 B9 B8 -65.1(4) . . . . ?
B6 B5 B9 B10 36.7(3) . . . . ?
B6 B5 B9 B12 -0.4(4) . . . . ?
B6 B10 B9 B4 -0.3(4) . . . . ?
B6 B10 B9 B8 64.9(4) . . . . ?
B6 B10 B9 B5 -37.7(3) . . . . ?
B6 B10 B9 B12 100.9(4) . . . . ?
B6 B10 B12 B7 -1.7(4) . . . . ?
B6 B10 B12 B8 -65.9(4) . . . . ?
B6 B10 B12 B9 -101.5(4) . . . . ?
B6 B10 B12 B11 36.0(3) . . . . ?
B6 B10 B11 C2 -41.6(3) . . . . ?
B6 B10 B11 B7 -102.4(3) . . . . ?
B6 B10 B11 B12 -139.7(3) . . . . ?
B12' B11' B4' Co3 -108.1(3) . . . . ?
B12' B11' B4' C1' -133.4(3) . . . . ?
B12' B11' B4' B8' -37.3(3) . . . . ?
B12' B11' B10' B6' 138.8(3) . . . . ?
B12' B11' B10' B5' 100.6(4) . . . . ?
B12' B11' B10' B9' 37.8(3) . . . . ?
B12' B11' B6' C2' 62.5(4) . . . . ?
B12' B11' B6' C1' 96.6(3) . . . . ?
B12' B11' B6' B10' -37.0(3) . . . . ?
B12' B11' B6' B5' 1.8(4) . . . . ?
B12' B8' B4' Co3 148.9(3) . . . . ?
B12' B8' B4' C1' 96.5(3) . . . . ?
B12' B8' B4' B11' 36.7(3) . . . . ?
B12' B8' B7' Co3 -111.3(3) . . . . ?
B12' B8' B7' C2' -59.9(4) . . . . ?
B12' B8' B7' B5' 1.8(4) . . . . ?
B12' B8' B7' B9' 38.1(3) . . . . ?
B12' B8' B9' B10' -35.6(3) . . . . ?
B12' B8' B9' B7' -136.5(3) . . . . ?
B12' B8' B9' B5' -99.6(3) . . . . ?
B12' B10' B6' C2' -59.7(4) . . . . ?
B12' B10' B6' C1' -2.1(4) . . . . ?
B12' B10' B6' B11' 37.0(3) . . . . ?
B12' B10' B6' B5' -99.8(3) . . . . ?
B12' B10' B5' C2' 60.6(4) . . . . ?
B12' B10' B5' B6' 101.7(3) . . . . ?
B12' B10' B5' B7' -0.4(4) . . . . ?
B12' B10' B5' B9' -37.6(3) . . . . ?
B12' B10' B9' B8' 35.9(3) . . . . ?
B12' B10' B9' B7' 100.3(3) . . . . ?
B12' B10' B9' B5' 137.8(3) . . . . ?
B9 B4 B8 Co3 -149.1(3) . . . . ?
B9 B4 B8 B7 -99.4(3) . . . . ?
B9 B4 B8 B12 -37.4(3) . . . . ?
B9 B4 B5 C1 132.9(3) . . . . ?
B9 B4 B5 B10 36.7(3) . . . . ?
B9 B4 B5 B6 99.7(3) . . . . ?
B9 B8 B12 B7 -136.5(3) . . . . ?
B9 B8 B12 B10 -35.5(3) . . . . ?
B9 B8 B12 B11 -99.8(3) . . . . ?
B9 B5 B10 B6 138.5(3) . . . . ?
B9 B5 B10 B12 37.1(3) . . . . ?
B9 B5 B10 B11 100.6(3) . . . . ?
B9 B5 B6 C2 61.8(3) . . . . ?
B9 B5 B6 C1 96.0(3) . . . . ?
B9 B5 B6 B10 -37.1(3) . . . . ?
B9 B5 B6 B11 1.5(4) . . . . ?
B9 B10 B6 C2 -59.8(4) . . . . ?
B9 B10 B6 C1 -2.2(4) . . . . ?
B9 B10 B6 B5 37.3(3) . . . . ?
B9 B10 B6 B11 -99.9(3) . . . . ?
B9 B10 B12 B7 99.8(3) . . . . ?
B9 B10 B12 B8 35.6(3) . . . . ?
B9 B10 B12 B11 137.6(3) . . . . ?
B9 B10 B11 C2 60.2(4) . . . . ?
B9 B10 B11 B7 -0.6(4) . . . . ?
B9 B10 B11 B6 101.8(3) . . . . ?
B9 B10 B11 B12 -37.8(3) . . . . ?
B9 B12 B11 C2 -61.2(4) . . . . ?
B9 B12 B11 B7 -100.4(3) . . . . ?
B9 B12 B11 B10 37.8(3) . . . . ?
B9 B12 B11 B6 1.9(4) . . . . ?
B12 B7 B8 Co3 149.4(3) . . . . ?
B12 B7 B8 B4 99.9(3) . . . . ?
B12 B7 B8 B9 38.0(3) . . . . ?
B12 B7 B11 C2 -134.0(3) . . . . ?
B12 B7 B11 B10 -37.2(3) . . . . ?
B12 B7 B11 B6 -100.3(4) . . . . ?
B12 B8 B9 B4 137.3(3) . . . . ?
B12 B8 B9 B5 100.1(4) . . . . ?
B12 B8 B9 B10 35.8(3) . . . . ?
B12 B10 B6 C2 3.9(4) . . . . ?
B12 B10 B6 C1 61.5(4) . . . . ?
B12 B10 B6 B5 101.0(4) . . . . ?
B12 B10 B6 B11 -36.3(3) . . . . ?
B12 B10 B9 B4 -101.3(3) . . . . ?
B12 B10 B9 B8 -36.1(3) . . . . ?
B12 B10 B9 B5 -138.6(3) . . . . ?
B12 B10 B11 C2 98.1(3) . . . . ?
B12 B10 B11 B7 37.2(3) . . . . ?
B12 B10 B11 B6 139.7(3) . . . . ?
B11 C2 C1 Co3 -119.8(3) . . . . ?
B11 C2 C1 C3 137.9(3) . . . . ?
B11 C2 C1 B4 -69.3(3) . . . . ?
B11 C2 C1 B5 -0.3(4) . . . . ?
B11 C2 C1 B6 38.6(3) . . . . ?
B11 C2 B7 Co3 154.7(3) . . . . ?
B11 C2 B7 B8 102.4(3) . . . . ?
B11 C2 B7 B12 39.8(3) . . . . ?
B11 C2 B6 C1 -138.6(3) . . . . ?
B11 C2 B6 B5 -103.4(3) . . . . ?
B11 C2 B6 B10 -41.7(3) . . . . ?
B11 B7 B8 Co3 113.3(3) . . . . ?
B11 B7 B8 B4 63.7(3) . . . . ?
B11 B7 B8 B9 1.8(4) . . . . ?
B11 B7 B8 B12 -36.1(3) . . . . ?
B11 B7 B12 B8 139.7(3) . . . . ?
B11 B7 B12 B10 37.6(3) . . . . ?
B11 B7 B12 B9 101.0(3) . . . . ?
B11 B10 B6 C2 40.2(3) . . . . ?
B11 B10 B6 C1 97.8(3) . . . . ?
B11 B10 B6 B5 137.3(3) . . . . ?
B11 B10 B9 B4 -63.4(4) . . . . ?
B11 B10 B9 B8 1.8(4) . . . . ?
B11 B10 B9 B5 -100.7(3) . . . . ?
B11 B10 B9 B12 37.9(3) . . . . ?
B11 B10 B12 B7 -37.7(3) . . . . ?
B11 B10 B12 B8 -102.0(3) . . . . ?
B11 B10 B12 B9 -137.6(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 2.602
_oxdiff_exptl_absorpt_empirical_full_min 0.536
