# Electronic Supplementary Material (ESI) 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_jn-q2-17_02_cu_100-aa-fm
_database_code_depnum_ccdc_archive 'CCDC 2246096'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Czech Academy of Science
Czech Republic
;
_audit_update_record             
;
2023-03-03 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-01
_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         'C5 H23 B18 Co I, C4 H12 N'
_chemical_formula_sum            'C9 H35 B18 Co I N'
_chemical_formula_weight         537.79
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C9 H35 N Co B18 I'
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'
I I -0.3257 6.8362 '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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   11.0665(2)
_cell_length_b                   10.5685(3)
_cell_length_c                   10.2132(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.816(2)
_cell_angle_gamma                90
_cell_volume                     1188.35(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13649
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.4510
_cell_measurement_theta_min      3.9850
_shelx_estimated_absorpt_T_max   0.743
_shelx_estimated_absorpt_T_min   0.571
_exptl_absorpt_coefficient_mu    15.795
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.66a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             532
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0203
0 0 1 0.0212
-7 -3 1 0.0102
7 3 -1 0.0147
-3 6 0 0.0138
3 -6 -1 0.0083
7 -3 -1 0.0065
-7 3 1 0.0092

_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
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
-0.0001 -0.0003 -1.0000 -0.0050 -0.0156 -0.1507
0.0001 0.0003 1.0000 0.0050 0.0156 0.1507
-6.6820 -2.5283 0.6921 0.2823 -0.9542 0.0994
6.6768 2.5385 -0.5057 -0.2829 0.9565 -0.0713
-2.6908 6.3537 0.3408 -0.9562 -0.2828 0.0756
2.7136 -6.3331 -0.6323 0.9520 0.2817 -0.1194
6.6034 -2.6906 -0.7896 0.4738 0.8706 -0.1326
-6.6029 2.6958 0.5110 -0.4760 -0.8748 0.0906

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20291
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         4.015
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -16.00   0.50    5.00    --  -50.65 131.00  30.00  148
  2  ω   -120.00 -70.00   0.50    5.00    --  -50.65-131.00 -40.00  100
  3  ω    -95.00 -19.00   0.50    5.00    --  -50.65 137.00-153.00  152
  4  ω   -121.00 -66.00   0.50    5.00    --  -50.65-137.00 143.00  110
  5  ω     38.00  97.00   0.50    5.00    --   50.65-131.00 -40.00  118
  6  ω     41.00 102.00   0.50    5.00    --   50.65-137.00 143.00  122
  7  ω   -160.00 -70.00   0.50   20.00    --  -90.00-131.00 -40.00  180
  8  ω    -91.00 -20.00   0.50   20.00    --  -90.00 131.00  30.00  142
  9  ω   -159.00 -66.00   0.50   20.00    --  -90.00-137.00 143.00  186
 10  ω     38.00 116.00   0.50   20.00    --  107.79-131.00 -40.00  156
 11  ω     91.00 178.00   0.50   20.00    --  107.79 131.00  30.00  174
 12  ω     87.00 178.00   0.50   20.00    --  107.79 137.00-153.00  182
 13  ω     41.00 120.00   0.50   20.00    --  107.79-137.00 143.00  158
 14  ω    -23.00  21.00   0.50    5.00    --  -50.65  19.00 120.00   88
 15  ω   -121.00 -89.00   0.50    5.00    --  -50.65 -77.00-150.00   64
 16  ω    -23.00  21.00   0.50    5.00    --  -50.65  19.00 -60.00   88
 17  ω     89.00 121.00   0.50    5.00    --   50.65  77.00   0.00   64
 18  ω     89.00 121.00   0.50    5.00    --   50.65  77.00 -60.00   64
 19  ω   -159.00 -80.00   0.50   20.00    --  -90.00-125.00-180.00  158
 20  ω   -138.00 -83.00   0.50   20.00    --  -90.00   0.00   0.00  110
 21  ω   -138.00 -83.00   0.50   20.00    --  -90.00   0.00-180.00  110
 22  ω   -138.00 -83.00   0.50   20.00    --  -90.00   0.00 120.00  110
 23  ω     36.00  66.00   0.50   20.00    --  107.79 -57.00 -90.00   60
 24  ω     36.00  66.00   0.50   20.00    --  107.79 -57.00  30.00   60
 25  ω     38.00 106.00   0.50   20.00    --  107.79 -99.00-180.00  136
 26  ω     36.00  66.00   0.50   20.00    --  107.79 -57.00   0.00   60
 27  ω     36.00  66.00   0.50   20.00    --  107.79 -57.00 -60.00   60
 28  ω     38.00 106.00   0.50   20.00    --  107.79 -99.00   0.00  136
 29  ω     38.00 106.00   0.50   20.00    --  107.79 -99.00-150.00  136
 30  ω     36.00  66.00   0.50   20.00    --  107.79 -57.00-180.00   60
 31  ω     95.00 177.00   0.50   20.00    --  107.79 125.00 -60.00  164
 32  ω     89.00 178.00   0.50   20.00    --  107.79  77.00 -90.00  178
 33  ω     38.00 106.00   0.50   20.00    --  107.79 -99.00 120.00  136
 34  ω     38.00 106.00   0.50   20.00    --  107.79 -99.00  30.00  136
 35  ω     36.00  66.00   0.50   20.00    --  107.79 -57.00 -30.00   60
 36  ω   -121.00 -39.00   0.50    5.00    --  -50.65 -57.00  90.00  164
 37  ω   -121.00 -39.00   0.50    5.00    --  -50.65 -57.00   0.00  164
 38  ω   -121.00 -39.00   0.50    5.00    --  -50.65 -57.00-180.00  164
 39  ω   -121.00 -39.00   0.50    5.00    --  -50.65 -57.00 -90.00  164
 40  ω   -121.00 -81.00   0.50    5.00    --  -50.65 -57.00 120.00   80
 41  ω     39.00 121.00   0.50    5.00    --   50.65  57.00 -90.00  164
;
_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      0.0132049000
_diffrn_orient_matrix_UB_12      -0.1451720000
_diffrn_orient_matrix_UB_13      0.0050349000
_diffrn_orient_matrix_UB_21      0.1392570000
_diffrn_orient_matrix_UB_22      0.0136282000
_diffrn_orient_matrix_UB_23      0.0156098000
_diffrn_orient_matrix_UB_31      -0.0006142000
_diffrn_orient_matrix_UB_32      0.0035514000
_diffrn_orient_matrix_UB_33      0.1506934000
_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         0.697
_reflns_Friedel_fraction_full    0.700
_reflns_Friedel_fraction_max     0.700
_reflns_number_gt                3297
_reflns_number_total             3565
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_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         2.001
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Flack x determined using 1264 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(12)
_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     279
_refine_ls_number_reflns         3565
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.084
_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)+(0.1092P)²+0.2550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1374
_refine_special_details          'disordered I atom (0.115:0.885)'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 I2-C3
 2.13 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
I1 \\sim I2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(I1) = Uanis(I2)
4. Others
 Sof(H3AA)=Sof(H3AB)=Sof(I1)=1-FVAR(1)
 Sof(H3BC)=Sof(H3BD)=Sof(I2)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB), C3(H3BC,H3BD)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C4(H4A,H4B,H4C)
5.c Boron cage BH refined with riding coordinates:
 B4(H4), B7(H7), C1'(H1'), B8(H8), B10'(H10'), C2(H2), B6'(H6'), B5'(H5'),
 B12(H12), B8'(H8'), B7'(H7'), C2'(H2'), B6(H6), B11'(H11'), B9(H9), B12'(H12'),
  B4'(H4'), B11(H11), B5(H5), B10(H10), B9'(H9')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co3 Co 0.66590(12) 0.72872(15) 0.39580(17) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.1503(9) 0.7720(9) -0.1230(11) 0.042(2) Uani 1 1 d . . . . .
B4 B 0.8043(10) 0.8652(14) 0.4012(13) 0.040(3) Uani 1 1 d . . . . .
H4 H 0.771939 0.959454 0.433654 0.048 Uiso 1 1 calc R U . . .
C5 C 0.0171(14) 0.7835(14) -0.1527(18) 0.066(4) Uani 1 1 d . . . . .
H5A H -0.010580 0.862355 -0.114984 0.100 Uiso 1 1 calc R U . . .
H5B H -0.022788 0.711474 -0.114629 0.100 Uiso 1 1 calc R U . . .
H5C H -0.003685 0.784357 -0.248328 0.100 Uiso 1 1 calc R U . . .
B7 B 0.8038(9) 0.5902(14) 0.4132(13) 0.039(3) Uani 1 1 d . . . . .
H7 H 0.772158 0.498876 0.453599 0.047 Uiso 1 1 calc R U . . .
C1' C 0.4932(8) 0.7301(8) 0.3033(11) 0.031(2) Uani 1 1 d . . . . .
H1' H 0.501915 0.734225 0.195062 0.038 Uiso 1 1 calc R U . . .
B8 B 0.8347(9) 0.7332(11) 0.5133(13) 0.034(3) Uani 1 1 d . . . . .
H8 H 0.825088 0.738626 0.621301 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6874(9) 0.8702(10) 0.1391(10) 0.042(2) Uani 1 1 d D . . . .
H3AA H 0.737726 0.939928 0.109304 0.051 Uiso 0.885(6) 1 calc R U P A 1
H3AB H 0.619117 0.909968 0.179498 0.051 Uiso 0.885(6) 1 calc R U P A 1
H3BC H 0.737273 0.934492 0.098974 0.051 Uiso 0.115(6) 1 calc R U P A 2
H3BD H 0.619205 0.913966 0.175776 0.051 Uiso 0.115(6) 1 calc R U P A 2
B10' B 0.3334(11) 0.7204(13) 0.4926(15) 0.047(3) Uani 1 1 d . . . . .
H10' H 0.237884 0.718905 0.519727 0.057 Uiso 1 1 calc R U . . .
C1 C 0.7652(8) 0.7995(10) 0.2493(10) 0.0310(19) Uani 1 1 d . . . . .
C2 C 0.7654(7) 0.6484(9) 0.2563(9) 0.0322(19) Uani 1 1 d . . . . .
H2 H 0.699674 0.593786 0.187315 0.039 Uiso 1 1 calc R U . . .
B6' B 0.3741(9) 0.6432(13) 0.3502(11) 0.041(3) Uani 1 1 d . . . . .
H6' H 0.307200 0.589542 0.281758 0.049 Uiso 1 1 calc R U . . .
B5' B 0.3734(10) 0.8073(15) 0.3585(12) 0.042(3) Uani 1 1 d . . . . .
H5' H 0.304660 0.863173 0.294429 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2084(11) 0.8777(13) -0.1862(14) 0.059(3) Uani 1 1 d . . . . .
H6A H 0.188404 0.872878 -0.281799 0.088 Uiso 1 1 calc R U . . .
H6B H 0.296720 0.872514 -0.165410 0.088 Uiso 1 1 calc R U . . .
H6C H 0.178961 0.958025 -0.153663 0.088 Uiso 1 1 calc R U . . .
B12 B 0.9546(9) 0.6452(15) 0.4532(12) 0.047(3) Uani 1 1 d . . . . .
H12 H 1.019783 0.591385 0.523509 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1934(12) 0.6496(12) -0.1752(14) 0.057(3) Uani 1 1 d . . . . .
H7A H 0.158823 0.578986 -0.129208 0.086 Uiso 1 1 calc R U . . .
H7B H 0.282245 0.645893 -0.161021 0.086 Uiso 1 1 calc R U . . .
H7C H 0.167374 0.643713 -0.269625 0.086 Uiso 1 1 calc R U . . .
B8' B 0.5798(9) 0.8053(11) 0.5499(12) 0.029(2) Uani 1 1 d . . . . .
H8' H 0.645374 0.861452 0.617661 0.035 Uiso 1 1 calc R U . . .
B7' B 0.5836(8) 0.6354(14) 0.5454(12) 0.039(2) Uani 1 1 d . . . . .
H7' H 0.650269 0.576322 0.608546 0.046 Uiso 1 1 calc R U . . .
C2' C 0.5261(7) 0.5997(11) 0.3874(10) 0.037(2) Uani 1 1 d . . . . .
H2' H 0.556469 0.510799 0.340788 0.045 Uiso 1 1 calc R U . . .
B6 B 0.8828(11) 0.7183(13) 0.1860(14) 0.045(3) Uani 1 1 d . . . . .
H6 H 0.898735 0.713423 0.079525 0.054 Uiso 1 1 calc R U . . .
B11' B 0.4302(10) 0.5862(16) 0.5086(13) 0.046(3) Uani 1 1 d . . . . .
H11' H 0.399023 0.493368 0.545955 0.055 Uiso 1 1 calc R U . . .
C4 C 0.181(2) 0.7773(18) 0.019(2) 0.092(7) Uani 1 1 d . . . . .
H4A H 0.148119 0.854830 0.053593 0.138 Uiso 1 1 calc R U . . .
H4B H 0.269964 0.777043 0.038304 0.138 Uiso 1 1 calc R U . . .
H4C H 0.147131 0.703538 0.059954 0.138 Uiso 1 1 calc R U . . .
B9 B 0.9551(10) 0.8121(17) 0.4448(14) 0.050(3) Uani 1 1 d . . . . .
H9 H 1.021445 0.870415 0.509320 0.060 Uiso 1 1 calc R U . . .
B12' B 0.4592(11) 0.7145(13) 0.6150(16) 0.047(3) Uani 1 1 d . . . . .
H12' H 0.447016 0.708331 0.722359 0.057 Uiso 1 1 calc R U . . .
B4' B 0.5241(8) 0.8607(12) 0.3962(10) 0.033(2) Uani 1 1 d . . . . .
H4' H 0.551335 0.954707 0.357986 0.039 Uiso 1 1 calc R U . . .
B11 B 0.9065(10) 0.5881(14) 0.2896(11) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.937572 0.496107 0.250084 0.053 Uiso 1 1 calc R U . . .
B5 B 0.9089(11) 0.8575(16) 0.2820(13) 0.053(4) Uani 1 1 d . . . . .
H5 H 0.942250 0.946327 0.237803 0.064 Uiso 1 1 calc R U . . .
B10 B 1.0032(12) 0.7224(16) 0.3130(16) 0.058(4) Uani 1 1 d . . . . .
H10 H 1.100489 0.720167 0.291592 0.069 Uiso 1 1 calc R U . . .
B9' B 0.4272(10) 0.8548(17) 0.5208(13) 0.045(3) Uani 1 1 d . . . . .
H9' H 0.394496 0.942690 0.567334 0.054 Uiso 1 1 calc R U . . .
I1 I 0.61248(2) 0.7733(2) -0.03052(2) 0.0342(4) Uani 0.885(6) 1 d . U P A 1
I2 I 0.6116(10) 0.7223(13) -0.0213(10) 0.0342(4) Uani 0.115(6) 1 d D 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 B4 2.101(12) . ?
Co3 B7 2.109(11) . ?
Co3 C1' 2.045(9) . ?
Co3 B8 2.117(11) . ?
Co3 C1 2.083(9) . ?
Co3 C2 2.069(8) . ?
Co3 B8' 2.085(11) . ?
Co3 B7' 2.102(12) . ?
Co3 C2' 2.058(9) . ?
Co3 B4' 2.099(10) . ?
N1 C5 1.480(18) . ?
N1 C6 1.471(16) . ?
N1 C7 1.496(16) . ?
N1 C4 1.45(2) . ?
B4 H4 1.1200 . ?
B4 B8 1.814(19) . ?
B4 C1 1.715(16) . ?
B4 B9 1.774(18) . ?
B4 B5 1.765(17) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
B7 H7 1.1200 . ?
B7 B8 1.837(19) . ?
B7 C2 1.729(16) . ?
B7 B12 1.775(16) . ?
B7 B11 1.783(16) . ?
C1' H1' 1.1200 . ?
C1' B6' 1.714(13) . ?
C1' B5' 1.701(13) . ?
C1' C2' 1.646(13) . ?
C1' B4' 1.690(15) . ?
B8 H8 1.1200 . ?
B8 B12 1.779(16) . ?
B8 B9 1.775(16) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C1 1.540(14) . ?
C3 I1 2.109(10) . ?
C3 I2 2.357(14) . ?
B10' H10' 1.1200 . ?
B10' B6' 1.765(19) . ?
B10' B5' 1.74(2) . ?
B10' B11' 1.77(2) . ?
B10' B12' 1.78(2) . ?
B10' B9' 1.77(2) . ?
C1 C2 1.599(15) . ?
C1 B6 1.738(15) . ?
C1 B5 1.705(14) . ?
C2 H2 1.1200 . ?
C2 B6 1.714(14) . ?
C2 B11 1.689(13) . ?
B6' H6' 1.1200 . ?
B6' B5' 1.74(2) . ?
B6' C2' 1.748(13) . ?
B6' B11' 1.778(17) . ?
B5' H5' 1.1200 . ?
B5' B4' 1.766(15) . ?
B5' B9' 1.775(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
B12 H12 1.1200 . ?
B12 B9 1.77(3) . ?
B12 B11 1.806(17) . ?
B12 B10 1.78(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
B8' H8' 1.1200 . ?
B8' B7' 1.797(19) . ?
B8' B12' 1.823(16) . ?
B8' B4' 1.729(16) . ?
B8' B9' 1.765(15) . ?
B7' H7' 1.1200 . ?
B7' C2' 1.715(15) . ?
B7' B11' 1.779(15) . ?
B7' B12' 1.815(17) . ?
C2' H2' 1.1200 . ?
C2' B11' 1.716(14) . ?
B6 H6 1.1200 . ?
B6 B11 1.739(19) . ?
B6 B5 1.78(2) . ?
B6 B10 1.76(2) . ?
B11' H11' 1.1200 . ?
B11' B12' 1.75(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
B9 H9 1.1200 . ?
B9 B5 1.76(2) . ?
B9 B10 1.77(2) . ?
B12' H12' 1.1200 . ?
B12' B9' 1.78(2) . ?
B4' H4' 1.1200 . ?
B4' B9' 1.746(16) . ?
B11 H11 1.1200 . ?
B11 B10 1.78(2) . ?
B5 H5 1.1200 . ?
B5 B10 1.78(2) . ?
B10 H10 1.1200 . ?
B9' H9' 1.1200 . ?

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
B4 Co3 B7 87.4(6) . . ?
B4 Co3 B8 51.0(5) . . ?
B4 Co3 B7' 132.2(5) . . ?
B7 Co3 B8 51.5(5) . . ?
C1' Co3 B4 130.7(5) . . ?
C1' Co3 B7 132.7(5) . . ?
C1' Co3 B8 172.8(4) . . ?
C1' Co3 C1 101.7(4) . . ?
C1' Co3 C2 102.9(4) . . ?
C1' Co3 B8' 82.5(4) . . ?
C1' Co3 B7' 83.4(4) . . ?
C1' Co3 C2' 47.3(4) . . ?
C1' Co3 B4' 48.1(4) . . ?
C1 Co3 B4 48.4(4) . . ?
C1 Co3 B7 83.1(5) . . ?
C1 Co3 B8 84.2(4) . . ?
C1 Co3 B8' 135.9(4) . . ?
C1 Co3 B7' 171.7(4) . . ?
C1 Co3 B4' 102.2(4) . . ?
C2 Co3 B4 82.1(4) . . ?
C2 Co3 B7 48.9(5) . . ?
C2 Co3 B8 84.2(4) . . ?
C2 Co3 C1 45.3(4) . . ?
C2 Co3 B8' 174.4(4) . . ?
C2 Co3 B7' 127.5(5) . . ?
C2 Co3 B4' 136.4(4) . . ?
B8' Co3 B4 95.8(5) . . ?
B8' Co3 B7 126.0(5) . . ?
B8' Co3 B8 90.4(5) . . ?
B8' Co3 B7' 50.8(5) . . ?
B8' Co3 B4' 48.8(4) . . ?
B7' Co3 B7 88.6(5) . . ?
B7' Co3 B8 91.2(4) . . ?
C2' Co3 B4 178.0(5) . . ?
C2' Co3 B7 94.5(5) . . ?
C2' Co3 B8 130.9(4) . . ?
C2' Co3 C1 131.1(4) . . ?
C2' Co3 C2 98.6(4) . . ?
C2' Co3 B8' 83.7(5) . . ?
C2' Co3 B7' 48.7(4) . . ?
C2' Co3 B4' 83.2(5) . . ?
B4' Co3 B4 95.0(5) . . ?
B4' Co3 B7 174.5(5) . . ?
B4' Co3 B8 126.9(4) . . ?
B4' Co3 B7' 86.0(5) . . ?
C5 N1 C7 110.2(10) . . ?
C6 N1 C5 108.6(10) . . ?
C6 N1 C7 109.3(10) . . ?
C4 N1 C5 109.4(13) . . ?
C4 N1 C6 109.7(13) . . ?
C4 N1 C7 109.7(11) . . ?
Co3 B4 H4 111.3 . . ?
B8 B4 Co3 65.0(5) . . ?
B8 B4 H4 122.8 . . ?
C1 B4 Co3 65.3(5) . . ?
C1 B4 H4 124.7 . . ?
C1 B4 B8 105.9(9) . . ?
C1 B4 B9 104.1(9) . . ?
C1 B4 B5 58.7(7) . . ?
B9 B4 Co3 117.0(10) . . ?
B9 B4 H4 121.9 . . ?
B9 B4 B8 59.3(7) . . ?
B5 B4 Co3 118.5(9) . . ?
B5 B4 H4 119.8 . . ?
B5 B4 B8 107.9(10) . . ?
B5 B4 B9 59.5(7) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Co3 B7 H7 112.2 . . ?
B8 B7 Co3 64.4(5) . . ?
B8 B7 H7 123.5 . . ?
C2 B7 Co3 64.3(5) . . ?
C2 B7 H7 126.2 . . ?
C2 B7 B8 103.8(9) . . ?
C2 B7 B12 103.6(8) . . ?
C2 B7 B11 57.5(6) . . ?
B12 B7 Co3 116.6(9) . . ?
B12 B7 H7 121.3 . . ?
B12 B7 B8 59.0(7) . . ?
B12 B7 B11 61.0(7) . . ?
B11 B7 Co3 117.2(8) . . ?
B11 B7 H7 119.7 . . ?
B11 B7 B8 108.0(9) . . ?
Co3 C1' H1' 106.6 . . ?
B6' C1' Co3 125.2(7) . . ?
B6' C1' H1' 116.3 . . ?
B5' C1' Co3 125.0(7) . . ?
B5' C1' H1' 117.2 . . ?
B5' C1' B6' 61.1(8) . . ?
C2' C1' Co3 66.8(4) . . ?
C2' C1' H1' 120.7 . . ?
C2' C1' B6' 62.7(6) . . ?
C2' C1' B5' 111.6(8) . . ?
C2' C1' B4' 111.7(9) . . ?
B4' C1' Co3 67.6(5) . . ?
B4' C1' H1' 119.3 . . ?
B4' C1' B6' 113.5(8) . . ?
B4' C1' B5' 62.8(6) . . ?
Co3 B8 H8 113.1 . . ?
B4 B8 Co3 64.1(5) . . ?
B4 B8 B7 105.6(9) . . ?
B4 B8 H8 123.5 . . ?
B7 B8 Co3 64.0(5) . . ?
B7 B8 H8 124.0 . . ?
B12 B8 Co3 116.0(7) . . ?
B12 B8 B4 106.3(9) . . ?
B12 B8 B7 58.7(6) . . ?
B12 B8 H8 121.0 . . ?
B9 B8 Co3 116.2(8) . . ?
B9 B8 B4 59.2(7) . . ?
B9 B8 B7 105.8(9) . . ?
B9 B8 H8 121.0 . . ?
B9 B8 B12 59.6(9) . . ?
H3AA C3 H3AB 106.8 . . ?
H3BC C3 H3BD 108.3 . . ?
C1 C3 H3AA 107.2 . . ?
C1 C3 H3AB 107.2 . . ?
C1 C3 H3BC 110.0 . . ?
C1 C3 H3BD 110.0 . . ?
C1 C3 I1 120.6(7) . . ?
C1 C3 I2 108.6(7) . . ?
I1 C3 H3AA 107.2 . . ?
I1 C3 H3AB 107.2 . . ?
I2 C3 H3BC 110.0 . . ?
I2 C3 H3BD 110.0 . . ?
B6' B10' H10' 121.6 . . ?
B6' B10' B11' 60.3(7) . . ?
B6' B10' B12' 108.5(8) . . ?
B6' B10' B9' 108.1(9) . . ?
B5' B10' H10' 121.5 . . ?
B5' B10' B6' 59.3(8) . . ?
B5' B10' B11' 107.1(9) . . ?
B5' B10' B12' 109.2(9) . . ?
B5' B10' B9' 60.8(8) . . ?
B11' B10' H10' 122.8 . . ?
B11' B10' B12' 59.0(8) . . ?
B12' B10' H10' 121.2 . . ?
B9' B10' H10' 121.6 . . ?
B9' B10' B11' 106.8(9) . . ?
B9' B10' B12' 60.5(8) . . ?
B4 C1 Co3 66.4(5) . . ?
B4 C1 B6 114.0(8) . . ?
C3 C1 Co3 113.7(6) . . ?
C3 C1 B4 122.4(9) . . ?
C3 C1 C2 121.0(7) . . ?
C3 C1 B6 110.6(8) . . ?
C3 C1 B5 114.2(9) . . ?
C2 C1 Co3 66.9(4) . . ?
C2 C1 B4 111.4(8) . . ?
C2 C1 B6 61.7(6) . . ?
C2 C1 B5 110.7(8) . . ?
B6 C1 Co3 124.0(7) . . ?
B5 C1 Co3 122.5(7) . . ?
B5 C1 B4 62.1(6) . . ?
B5 C1 B6 62.1(7) . . ?
Co3 C2 H2 106.7 . . ?
B7 C2 Co3 66.8(5) . . ?
B7 C2 H2 118.9 . . ?
C1 C2 Co3 67.8(4) . . ?
C1 C2 B7 113.3(7) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 B6 63.2(6) . . ?
C1 C2 B11 112.5(7) . . ?
B6 C2 Co3 126.2(7) . . ?
B6 C2 B7 114.6(8) . . ?
B6 C2 H2 115.4 . . ?
B11 C2 Co3 124.2(6) . . ?
B11 C2 B7 62.9(6) . . ?
B11 C2 H2 117.4 . . ?
B11 C2 B6 61.4(7) . . ?
C1' B6' B10' 104.5(9) . . ?
C1' B6' H6' 125.1 . . ?
C1' B6' B5' 59.1(6) . . ?
C1' B6' C2' 56.8(5) . . ?
C1' B6' B11' 103.2(7) . . ?
B10' B6' H6' 122.7 . . ?
B10' B6' B11' 60.1(8) . . ?
B5' B6' B10' 59.7(7) . . ?
B5' B6' H6' 122.0 . . ?
B5' B6' C2' 105.1(7) . . ?
B5' B6' B11' 107.3(9) . . ?
C2' B6' B10' 105.2(8) . . ?
C2' B6' H6' 124.3 . . ?
C2' B6' B11' 58.2(6) . . ?
B11' B6' H6' 123.0 . . ?
C1' B5' B10' 106.0(9) . . ?
C1' B5' B6' 59.8(6) . . ?
C1' B5' H5' 124.4 . . ?
C1' B5' B4' 58.3(6) . . ?
C1' B5' B9' 104.3(8) . . ?
B10' B5' H5' 121.7 . . ?
B10' B5' B4' 107.8(8) . . ?
B10' B5' B9' 60.2(8) . . ?
B6' B5' B10' 60.9(8) . . ?
B6' B5' H5' 120.3 . . ?
B6' B5' B4' 108.7(7) . . ?
B6' B5' B9' 109.0(9) . . ?
B4' B5' H5' 122.0 . . ?
B4' B5' B9' 59.1(6) . . ?
B9' B5' H5' 122.7 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
B7 B12 B8 62.2(6) . . ?
B7 B12 H12 120.7 . . ?
B7 B12 B11 59.7(7) . . ?
B7 B12 B10 108.6(9) . . ?
B8 B12 H12 119.9 . . ?
B8 B12 B11 109.5(8) . . ?
B9 B12 B7 108.9(8) . . ?
B9 B12 B8 60.1(7) . . ?
B9 B12 H12 122.2 . . ?
B9 B12 B11 106.9(8) . . ?
B9 B12 B10 60.0(8) . . ?
B11 B12 H12 122.3 . . ?
B10 B12 B8 109.6(10) . . ?
B10 B12 H12 121.4 . . ?
B10 B12 B11 59.5(8) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Co3 B8' H8' 110.8 . . ?
B7' B8' Co3 65.1(4) . . ?
B7' B8' H8' 122.0 . . ?
B7' B8' B12' 60.2(6) . . ?
B12' B8' Co3 118.6(8) . . ?
B12' B8' H8' 120.4 . . ?
B4' B8' Co3 66.0(5) . . ?
B4' B8' H8' 122.0 . . ?
B4' B8' B7' 108.8(8) . . ?
B4' B8' B12' 107.6(8) . . ?
B4' B8' B9' 60.0(6) . . ?
B9' B8' Co3 119.4(8) . . ?
B9' B8' H8' 119.8 . . ?
B9' B8' B7' 108.4(8) . . ?
B9' B8' B12' 59.6(8) . . ?
Co3 B7' H7' 111.8 . . ?
B8' B7' Co3 64.1(5) . . ?
B8' B7' H7' 123.9 . . ?
B8' B7' B12' 60.6(6) . . ?
C2' B7' Co3 64.3(5) . . ?
C2' B7' B8' 103.7(8) . . ?
C2' B7' H7' 125.3 . . ?
C2' B7' B11' 58.8(6) . . ?
C2' B7' B12' 104.3(8) . . ?
B11' B7' Co3 117.3(7) . . ?
B11' B7' B8' 105.9(8) . . ?
B11' B7' H7' 121.2 . . ?
B11' B7' B12' 58.1(7) . . ?
B12' B7' Co3 118.1(8) . . ?
B12' B7' H7' 120.8 . . ?
Co3 C2' H2' 108.5 . . ?
C1' C2' Co3 65.9(5) . . ?
C1' C2' B6' 60.6(6) . . ?
C1' C2' B7' 110.4(9) . . ?
C1' C2' H2' 122.7 . . ?
C1' C2' B11' 109.0(9) . . ?
B6' C2' Co3 122.5(7) . . ?
B6' C2' H2' 116.9 . . ?
B7' C2' Co3 67.0(5) . . ?
B7' C2' B6' 113.8(8) . . ?
B7' C2' H2' 119.1 . . ?
B7' C2' B11' 62.4(7) . . ?
B11' C2' Co3 122.8(8) . . ?
B11' C2' B6' 61.7(6) . . ?
B11' C2' H2' 118.1 . . ?
C1 B6 H6 125.6 . . ?
C1 B6 B11 103.7(8) . . ?
C1 B6 B5 58.1(6) . . ?
C1 B6 B10 104.6(9) . . ?
C2 B6 C1 55.2(6) . . ?
C2 B6 H6 126.0 . . ?
C2 B6 B11 58.6(6) . . ?
C2 B6 B5 102.3(8) . . ?
C2 B6 B10 104.5(9) . . ?
B11 B6 H6 121.7 . . ?
B11 B6 B5 108.3(11) . . ?
B11 B6 B10 61.0(8) . . ?
B5 B6 H6 122.7 . . ?
B10 B6 H6 122.2 . . ?
B10 B6 B5 60.3(9) . . ?
B10' B11' B6' 59.6(8) . . ?
B10' B11' B7' 109.9(11) . . ?
B10' B11' H11' 121.9 . . ?
B6' B11' B7' 109.3(8) . . ?
B6' B11' H11' 121.0 . . ?
B7' B11' H11' 120.3 . . ?
C2' B11' B10' 106.2(10) . . ?
C2' B11' B6' 60.0(6) . . ?
C2' B11' B7' 58.8(6) . . ?
C2' B11' H11' 123.5 . . ?
C2' B11' B12' 107.2(9) . . ?
B12' B11' B10' 60.6(9) . . ?
B12' B11' B6' 109.2(11) . . ?
B12' B11' B7' 62.0(7) . . ?
B12' B11' H11' 120.8 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
B4 B9 B8 61.5(7) . . ?
B4 B9 H9 121.2 . . ?
B8 B9 H9 120.0 . . ?
B12 B9 B4 108.7(8) . . ?
B12 B9 B8 60.3(7) . . ?
B12 B9 H9 121.7 . . ?
B12 B9 B10 60.4(8) . . ?
B5 B9 B4 60.0(7) . . ?
B5 B9 B8 110.1(8) . . ?
B5 B9 B12 108.5(10) . . ?
B5 B9 H9 121.2 . . ?
B5 B9 B10 60.5(9) . . ?
B10 B9 B4 109.0(10) . . ?
B10 B9 B8 110.1(11) . . ?
B10 B9 H9 120.8 . . ?
B10' B12' B8' 106.0(9) . . ?
B10' B12' B7' 108.2(10) . . ?
B10' B12' H12' 121.8 . . ?
B10' B12' B9' 59.5(8) . . ?
B8' B12' H12' 123.6 . . ?
B7' B12' B8' 59.2(7) . . ?
B7' B12' H12' 121.9 . . ?
B11' B12' B10' 60.5(8) . . ?
B11' B12' B8' 106.1(9) . . ?
B11' B12' B7' 59.9(7) . . ?
B11' B12' H12' 122.1 . . ?
B11' B12' B9' 107.2(12) . . ?
B9' B12' B8' 58.6(6) . . ?
B9' B12' B7' 106.8(9) . . ?
B9' B12' H12' 122.7 . . ?
Co3 B4' H4' 111.2 . . ?
C1' B4' Co3 64.3(5) . . ?
C1' B4' B5' 58.9(6) . . ?
C1' B4' B8' 105.5(9) . . ?
C1' B4' H4' 125.1 . . ?
C1' B4' B9' 106.0(9) . . ?
B5' B4' Co3 118.5(8) . . ?
B5' B4' H4' 119.2 . . ?
B8' B4' Co3 65.1(5) . . ?
B8' B4' B5' 109.4(8) . . ?
B8' B4' H4' 122.2 . . ?
B8' B4' B9' 61.0(7) . . ?
B9' B4' Co3 119.5(9) . . ?
B9' B4' B5' 60.7(7) . . ?
B9' B4' H4' 119.5 . . ?
B7 B11 B12 59.3(6) . . ?
B7 B11 H11 120.5 . . ?
C2 B11 B7 59.7(6) . . ?
C2 B11 B12 103.9(8) . . ?
C2 B11 B6 60.0(6) . . ?
C2 B11 H11 124.5 . . ?
C2 B11 B10 104.9(10) . . ?
B12 B11 H11 123.4 . . ?
B6 B11 B7 110.7(9) . . ?
B6 B11 B12 108.1(10) . . ?
B6 B11 H11 120.0 . . ?
B6 B11 B10 60.2(8) . . ?
B10 B11 B7 108.2(10) . . ?
B10 B11 B12 59.5(8) . . ?
B10 B11 H11 122.6 . . ?
B4 B5 B6 109.7(9) . . ?
B4 B5 H5 120.4 . . ?
B4 B5 B10 109.2(11) . . ?
C1 B5 B4 59.2(6) . . ?
C1 B5 B6 59.8(7) . . ?
C1 B5 B9 105.3(8) . . ?
C1 B5 H5 124.1 . . ?
C1 B5 B10 105.4(10) . . ?
B6 B5 H5 120.9 . . ?
B6 B5 B10 59.5(9) . . ?
B9 B5 B4 60.5(8) . . ?
B9 B5 B6 108.2(12) . . ?
B9 B5 H5 122.3 . . ?
B9 B5 B10 60.2(9) . . ?
B10 B5 H5 122.2 . . ?
B12 B10 B11 61.0(7) . . ?
B12 B10 H10 121.5 . . ?
B6 B10 B12 108.2(9) . . ?
B6 B10 B9 108.0(10) . . ?
B6 B10 B11 58.8(8) . . ?
B6 B10 B5 60.2(8) . . ?
B6 B10 H10 121.7 . . ?
B9 B10 B12 59.7(9) . . ?
B9 B10 B11 107.8(9) . . ?
B9 B10 B5 59.3(8) . . ?
B9 B10 H10 121.9 . . ?
B11 B10 H10 122.3 . . ?
B5 B10 B12 107.0(9) . . ?
B5 B10 B11 106.4(10) . . ?
B5 B10 H10 122.7 . . ?
B10' B9' B5' 59.0(8) . . ?
B10' B9' B12' 60.0(9) . . ?
B10' B9' H9' 121.8 . . ?
B5' B9' B12' 107.4(12) . . ?
B5' B9' H9' 122.6 . . ?
B8' B9' B10' 109.0(11) . . ?
B8' B9' B5' 107.4(8) . . ?
B8' B9' B12' 61.8(7) . . ?
B8' B9' H9' 121.2 . . ?
B12' B9' H9' 121.0 . . ?
B4' B9' B10' 107.7(10) . . ?
B4' B9' B5' 60.2(6) . . ?
B4' B9' B8' 59.0(6) . . ?
B4' B9' B12' 108.6(9) . . ?
B4' B9' H9' 121.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co3 B4 B8 B7 50.1(6) . . . . ?
Co3 B4 B8 B12 111.4(8) . . . . ?
Co3 B4 B8 B9 149.4(8) . . . . ?
Co3 B4 C1 C3 104.0(8) . . . . ?
Co3 B4 C1 C2 -50.8(5) . . . . ?
Co3 B4 C1 B6 -118.3(8) . . . . ?
Co3 B4 C1 B5 -153.6(9) . . . . ?
Co3 B4 B9 B8 -31.1(8) . . . . ?
Co3 B4 B9 B12 7.8(11) . . . . ?
Co3 B4 B9 B5 108.8(10) . . . . ?
Co3 B4 B9 B10 71.9(11) . . . . ?
Co3 B4 B5 C1 27.3(9) . . . . ?
Co3 B4 B5 B6 -6.0(15) . . . . ?
Co3 B4 B5 B9 -106.3(11) . . . . ?
Co3 B4 B5 B10 -69.5(12) . . . . ?
Co3 B7 B8 B4 -50.1(6) . . . . ?
Co3 B7 B8 B12 -150.0(8) . . . . ?
Co3 B7 B8 B9 -111.9(8) . . . . ?
Co3 B7 C2 C1 50.8(5) . . . . ?
Co3 B7 C2 B6 120.7(8) . . . . ?
Co3 B7 C2 B11 155.1(8) . . . . ?
Co3 B7 B12 B8 30.3(7) . . . . ?
Co3 B7 B12 B9 -8.9(10) . . . . ?
Co3 B7 B12 B11 -107.8(10) . . . . ?
Co3 B7 B12 B10 -72.6(11) . . . . ?
Co3 B7 B11 C2 -25.2(8) . . . . ?
Co3 B7 B11 B12 106.9(10) . . . . ?
Co3 B7 B11 B6 7.6(13) . . . . ?
Co3 B7 B11 B10 71.7(11) . . . . ?
Co3 C1' B6' B10' 74.1(10) . . . . ?
Co3 C1' B6' B5' 114.4(9) . . . . ?
Co3 C1' B6' C2' -24.8(8) . . . . ?
Co3 C1' B6' B11' 12.0(12) . . . . ?
Co3 C1' B5' B10' -73.4(11) . . . . ?
Co3 C1' B5' B6' -114.6(8) . . . . ?
Co3 C1' B5' B4' 28.0(8) . . . . ?
Co3 C1' B5' B9' -10.8(13) . . . . ?
Co3 C1' C2' B6' 158.1(7) . . . . ?
Co3 C1' C2' B7' 51.5(5) . . . . ?
Co3 C1' C2' B11' 118.3(8) . . . . ?
Co3 C1' B4' B5' -155.4(7) . . . . ?
Co3 C1' B4' B8' -51.8(5) . . . . ?
Co3 C1' B4' B9' -115.5(8) . . . . ?
Co3 B8 B12 B7 -30.0(8) . . . . ?
Co3 B8 B12 B9 106.5(8) . . . . ?
Co3 B8 B12 B11 7.7(12) . . . . ?
Co3 B8 B12 B10 71.3(11) . . . . ?
Co3 B8 B9 B4 30.6(8) . . . . ?
Co3 B8 B9 B12 -106.1(8) . . . . ?
Co3 B8 B9 B5 -5.8(14) . . . . ?
Co3 B8 B9 B10 -70.7(12) . . . . ?
Co3 C1 C2 B7 -50.3(5) . . . . ?
Co3 C1 C2 B6 -157.1(7) . . . . ?
Co3 C1 C2 B11 -119.2(7) . . . . ?
Co3 C1 B6 C2 25.6(8) . . . . ?
Co3 C1 B6 B11 -9.0(11) . . . . ?
Co3 C1 B6 B5 -112.2(9) . . . . ?
Co3 C1 B6 B10 -72.1(11) . . . . ?
Co3 C1 B5 B4 -28.8(10) . . . . ?
Co3 C1 B5 B6 114.4(9) . . . . ?
Co3 C1 B5 B9 12.0(14) . . . . ?
Co3 C1 B5 B10 74.6(11) . . . . ?
Co3 C2 B6 C1 -26.5(8) . . . . ?
Co3 C2 B6 B11 113.2(9) . . . . ?
Co3 C2 B6 B5 9.2(12) . . . . ?
Co3 C2 B6 B10 71.4(11) . . . . ?
Co3 C2 B11 B7 27.9(9) . . . . ?
Co3 C2 B11 B12 -13.2(12) . . . . ?
Co3 C2 B11 B6 -116.3(9) . . . . ?
Co3 C2 B11 B10 -74.8(10) . . . . ?
Co3 B8' B7' C2' -52.0(5) . . . . ?
Co3 B8' B7' B11' -113.0(8) . . . . ?
Co3 B8' B7' B12' -150.9(8) . . . . ?
Co3 B8' B12' B10' -71.7(10) . . . . ?
Co3 B8' B12' B7' 30.2(8) . . . . ?
Co3 B8' B12' B11' -8.5(12) . . . . ?
Co3 B8' B12' B9' -109.1(9) . . . . ?
Co3 B8' B4' C1' 51.3(5) . . . . ?
Co3 B8' B4' B5' 113.2(8) . . . . ?
Co3 B8' B4' B9' 151.3(9) . . . . ?
Co3 B8' B9' B10' 69.4(11) . . . . ?
Co3 B8' B9' B5' 7.0(14) . . . . ?
Co3 B8' B9' B12' 107.8(9) . . . . ?
Co3 B8' B9' B4' -30.3(9) . . . . ?
Co3 B7' C2' C1' -51.0(5) . . . . ?
Co3 B7' C2' B6' -116.8(8) . . . . ?
Co3 B7' C2' B11' -152.4(9) . . . . ?
Co3 B7' B11' B10' -69.3(11) . . . . ?
Co3 B7' B11' B6' -5.6(14) . . . . ?
Co3 B7' B11' C2' 28.0(9) . . . . ?
Co3 B7' B11' B12' -107.6(10) . . . . ?
Co3 B7' B12' B10' 68.4(10) . . . . ?
Co3 B7' B12' B8' -29.7(8) . . . . ?
Co3 B7' B12' B11' 106.3(9) . . . . ?
Co3 B7' B12' B9' 5.8(12) . . . . ?
Co3 C2' B11' B10' 73.2(10) . . . . ?
Co3 C2' B11' B6' 112.3(9) . . . . ?
Co3 C2' B11' B7' -30.5(9) . . . . ?
Co3 C2' B11' B12' 9.7(13) . . . . ?
Co3 B4' B9' B10' -71.9(10) . . . . ?
Co3 B4' B9' B5' -108.1(9) . . . . ?
Co3 B4' B9' B8' 30.1(8) . . . . ?
Co3 B4' B9' B12' -8.4(13) . . . . ?
B4 B8 B12 B7 -98.6(10) . . . . ?
B4 B8 B12 B9 37.8(7) . . . . ?
B4 B8 B12 B11 -60.9(11) . . . . ?
B4 B8 B12 B10 2.6(12) . . . . ?
B4 B8 B9 B12 -136.8(9) . . . . ?
B4 B8 B9 B5 -36.4(11) . . . . ?
B4 B8 B9 B10 -101.3(11) . . . . ?
B4 C1 C2 Co3 50.5(6) . . . . ?
B4 C1 C2 B7 0.2(7) . . . . ?
B4 C1 C2 B6 -106.6(8) . . . . ?
B4 C1 C2 B11 -68.7(8) . . . . ?
B4 C1 B6 C2 102.3(9) . . . . ?
B4 C1 B6 B11 67.8(11) . . . . ?
B4 C1 B6 B5 -35.4(10) . . . . ?
B4 C1 B6 B10 4.6(12) . . . . ?
B4 C1 B5 B6 143.2(11) . . . . ?
B4 C1 B5 B9 40.8(10) . . . . ?
B4 C1 B5 B10 103.4(11) . . . . ?
B4 B9 B5 C1 -40.2(9) . . . . ?
B4 B9 B5 B6 -102.9(9) . . . . ?
B4 B9 B5 B10 -139.4(10) . . . . ?
B4 B9 B10 B12 -101.2(10) . . . . ?
B4 B9 B10 B6 -0.1(14) . . . . ?
B4 B9 B10 B11 -62.3(13) . . . . ?
B4 B9 B10 B5 36.6(9) . . . . ?
B4 B5 B10 B12 0.5(13) . . . . ?
B4 B5 B10 B6 102.1(10) . . . . ?
B4 B5 B10 B9 -36.9(9) . . . . ?
B4 B5 B10 B11 64.4(12) . . . . ?
B7 B8 B12 B9 136.4(8) . . . . ?
B7 B8 B12 B11 37.7(9) . . . . ?
B7 B8 B12 B10 101.3(10) . . . . ?
B7 B8 B9 B4 99.0(10) . . . . ?
B7 B8 B9 B12 -37.7(7) . . . . ?
B7 B8 B9 B5 62.6(13) . . . . ?
B7 B8 B9 B10 -2.3(12) . . . . ?
B7 C2 B6 C1 -104.8(8) . . . . ?
B7 C2 B6 B11 34.9(9) . . . . ?
B7 C2 B6 B5 -69.1(11) . . . . ?
B7 C2 B6 B10 -6.9(12) . . . . ?
B7 C2 B11 B12 -41.0(8) . . . . ?
B7 C2 B11 B6 -144.2(10) . . . . ?
B7 C2 B11 B10 -102.6(10) . . . . ?
B7 B12 B9 B4 0.7(9) . . . . ?
B7 B12 B9 B8 40.1(8) . . . . ?
B7 B12 B9 B5 -63.0(9) . . . . ?
B7 B12 B9 B10 -101.1(10) . . . . ?
B7 B12 B11 C2 41.2(8) . . . . ?
B7 B12 B11 B6 103.8(9) . . . . ?
B7 B12 B11 B10 140.6(10) . . . . ?
B7 B12 B10 B6 0.9(14) . . . . ?
B7 B12 B10 B9 101.5(9) . . . . ?
B7 B12 B10 B11 -35.4(9) . . . . ?
B7 B12 B10 B5 64.3(12) . . . . ?
B7 B11 B10 B12 35.1(9) . . . . ?
B7 B11 B10 B6 -103.9(10) . . . . ?
B7 B11 B10 B9 -3.2(13) . . . . ?
B7 B11 B10 B5 -65.5(12) . . . . ?
C1' B6' B5' B10' -133.5(9) . . . . ?
C1' B6' B5' B4' -33.0(7) . . . . ?
C1' B6' B5' B9' -95.8(8) . . . . ?
C1' B6' C2' Co3 23.9(7) . . . . ?
C1' B6' C2' B7' 100.8(10) . . . . ?
C1' B6' C2' B11' 136.7(10) . . . . ?
C1' B6' B11' B10' 99.3(9) . . . . ?
C1' B6' B11' B7' -2.9(13) . . . . ?
C1' B6' B11' C2' -36.1(8) . . . . ?
C1' B6' B11' B12' 63.2(9) . . . . ?
C1' B5' B4' Co3 -25.2(7) . . . . ?
C1' B5' B4' B8' -96.8(9) . . . . ?
C1' B5' B4' B9' -135.0(10) . . . . ?
C1' B5' B9' B10' -100.5(10) . . . . ?
C1' B5' B9' B8' 1.6(13) . . . . ?
C1' B5' B9' B12' -63.5(10) . . . . ?
C1' B5' B9' B4' 38.4(9) . . . . ?
C1' C2' B11' B10' 0.1(12) . . . . ?
C1' C2' B11' B6' 39.2(8) . . . . ?
C1' C2' B11' B7' -103.6(9) . . . . ?
C1' C2' B11' B12' -63.4(11) . . . . ?
C1' B4' B9' B10' -2.8(12) . . . . ?
C1' B4' B9' B5' -39.0(8) . . . . ?
C1' B4' B9' B8' 99.2(9) . . . . ?
C1' B4' B9' B12' 60.7(11) . . . . ?
B8 B4 C1 Co3 52.0(5) . . . . ?
B8 B4 C1 C3 156.1(8) . . . . ?
B8 B4 C1 C2 1.2(8) . . . . ?
B8 B4 C1 B6 -66.2(10) . . . . ?
B8 B4 C1 B5 -101.6(10) . . . . ?
B8 B4 B9 B12 38.9(7) . . . . ?
B8 B4 B9 B5 139.9(11) . . . . ?
B8 B4 B9 B10 103.1(12) . . . . ?
B8 B4 B5 C1 98.0(9) . . . . ?
B8 B4 B5 B6 64.7(12) . . . . ?
B8 B4 B5 B9 -35.6(9) . . . . ?
B8 B4 B5 B10 1.2(12) . . . . ?
B8 B7 C2 Co3 -52.4(5) . . . . ?
B8 B7 C2 C1 -1.6(8) . . . . ?
B8 B7 C2 B6 68.3(9) . . . . ?
B8 B7 C2 B11 102.7(9) . . . . ?
B8 B7 B12 B9 -39.1(8) . . . . ?
B8 B7 B12 B11 -138.1(10) . . . . ?
B8 B7 B12 B10 -102.8(11) . . . . ?
B8 B7 B11 C2 -95.2(9) . . . . ?
B8 B7 B11 B12 37.0(9) . . . . ?
B8 B7 B11 B6 -62.4(11) . . . . ?
B8 B7 B11 B10 1.8(12) . . . . ?
B8 B12 B9 B4 -39.4(8) . . . . ?
B8 B12 B9 B5 -103.1(9) . . . . ?
B8 B12 B9 B10 -141.2(10) . . . . ?
B8 B12 B11 B7 -38.8(9) . . . . ?
B8 B12 B11 C2 2.4(12) . . . . ?
B8 B12 B11 B6 64.9(11) . . . . ?
B8 B12 B11 B10 101.8(11) . . . . ?
B8 B12 B10 B6 -65.4(12) . . . . ?
B8 B12 B10 B9 35.2(9) . . . . ?
B8 B12 B10 B11 -101.7(9) . . . . ?
B8 B12 B10 B5 -2.0(13) . . . . ?
B8 B9 B5 B4 37.0(10) . . . . ?
B8 B9 B5 C1 -3.1(15) . . . . ?
B8 B9 B5 B6 -65.8(12) . . . . ?
B8 B9 B5 B10 -102.3(12) . . . . ?
B8 B9 B10 B12 -35.4(9) . . . . ?
B8 B9 B10 B6 65.6(13) . . . . ?
B8 B9 B10 B11 3.5(14) . . . . ?
B8 B9 B10 B5 102.3(10) . . . . ?
C3 C1 C2 Co3 -104.7(7) . . . . ?
C3 C1 C2 B7 -155.0(8) . . . . ?
C3 C1 C2 B6 98.2(9) . . . . ?
C3 C1 C2 B11 136.1(9) . . . . ?
C3 C1 B6 C2 -115.0(8) . . . . ?
C3 C1 B6 B11 -149.6(9) . . . . ?
C3 C1 B6 B5 107.2(10) . . . . ?
C3 C1 B6 B10 147.2(9) . . . . ?
C3 C1 B5 B4 115.3(10) . . . . ?
C3 C1 B5 B6 -101.5(10) . . . . ?
C3 C1 B5 B9 156.1(10) . . . . ?
C3 C1 B5 B10 -141.3(10) . . . . ?
B10' B6' B5' C1' 133.5(9) . . . . ?
B10' B6' B5' B4' 100.5(9) . . . . ?
B10' B6' B5' B9' 37.7(7) . . . . ?
B10' B6' C2' Co3 -73.7(10) . . . . ?
B10' B6' C2' C1' -97.6(9) . . . . ?
B10' B6' C2' B7' 3.3(12) . . . . ?
B10' B6' C2' B11' 39.1(9) . . . . ?
B10' B6' B11' B7' -102.2(11) . . . . ?
B10' B6' B11' C2' -135.4(10) . . . . ?
B10' B6' B11' B12' -36.1(8) . . . . ?
B10' B5' B4' Co3 72.9(10) . . . . ?
B10' B5' B4' C1' 98.2(10) . . . . ?
B10' B5' B4' B8' 1.4(12) . . . . ?
B10' B5' B4' B9' -36.8(10) . . . . ?
B10' B5' B9' B8' 102.1(12) . . . . ?
B10' B5' B9' B12' 37.0(8) . . . . ?
B10' B5' B9' B4' 138.9(10) . . . . ?
B10' B11' B12' B8' -99.6(10) . . . . ?
B10' B11' B12' B7' -138.0(9) . . . . ?
B10' B11' B12' B9' -38.2(8) . . . . ?
B10' B12' B9' B5' -36.5(8) . . . . ?
B10' B12' B9' B8' -137.3(9) . . . . ?
B10' B12' B9' B4' -100.2(10) . . . . ?
C1 B4 B8 Co3 -52.2(5) . . . . ?
C1 B4 B8 B7 -2.1(10) . . . . ?
C1 B4 B8 B12 59.2(9) . . . . ?
C1 B4 B8 B9 97.2(9) . . . . ?
C1 B4 B9 B8 -100.3(9) . . . . ?
C1 B4 B9 B12 -61.4(10) . . . . ?
C1 B4 B9 B5 39.6(9) . . . . ?
C1 B4 B9 B10 2.8(13) . . . . ?
C1 B4 B5 B6 -33.3(9) . . . . ?
C1 B4 B5 B9 -133.6(11) . . . . ?
C1 B4 B5 B10 -96.9(10) . . . . ?
C1 C2 B6 B11 139.8(8) . . . . ?
C1 C2 B6 B5 35.7(8) . . . . ?
C1 C2 B6 B10 97.9(10) . . . . ?
C1 C2 B11 B7 105.6(8) . . . . ?
C1 C2 B11 B12 64.6(10) . . . . ?
C1 C2 B11 B6 -38.6(8) . . . . ?
C1 C2 B11 B10 3.0(10) . . . . ?
C1 B6 B11 B7 0.4(12) . . . . ?
C1 B6 B11 C2 33.1(7) . . . . ?
C1 B6 B11 B12 -62.8(9) . . . . ?
C1 B6 B11 B10 -99.3(9) . . . . ?
C1 B6 B5 B4 33.1(9) . . . . ?
C1 B6 B5 B9 97.5(8) . . . . ?
C1 B6 B5 B10 134.3(9) . . . . ?
C1 B6 B10 B12 60.6(12) . . . . ?
C1 B6 B10 B9 -2.5(13) . . . . ?
C1 B6 B10 B11 97.8(9) . . . . ?
C1 B6 B10 B5 -38.9(8) . . . . ?
C1 B5 B10 B12 -61.7(11) . . . . ?
C1 B5 B10 B6 40.0(8) . . . . ?
C1 B5 B10 B9 -99.1(9) . . . . ?
C1 B5 B10 B11 2.3(13) . . . . ?
C2 B7 B8 Co3 52.3(5) . . . . ?
C2 B7 B8 B4 2.2(9) . . . . ?
C2 B7 B8 B12 -97.7(8) . . . . ?
C2 B7 B8 B9 -59.6(9) . . . . ?
C2 B7 B12 B8 98.1(9) . . . . ?
C2 B7 B12 B9 59.0(9) . . . . ?
C2 B7 B12 B11 -40.0(8) . . . . ?
C2 B7 B12 B10 -4.7(12) . . . . ?
C2 B7 B11 B12 132.2(10) . . . . ?
C2 B7 B11 B6 32.8(8) . . . . ?
C2 B7 B11 B10 97.0(10) . . . . ?
C2 C1 B6 B11 -34.6(7) . . . . ?
C2 C1 B6 B5 -137.7(9) . . . . ?
C2 C1 B6 B10 -97.7(9) . . . . ?
C2 C1 B5 B4 -104.0(9) . . . . ?
C2 C1 B5 B6 39.3(8) . . . . ?
C2 C1 B5 B9 -63.2(11) . . . . ?
C2 C1 B5 B10 -0.5(10) . . . . ?
C2 B6 B11 B7 -32.7(8) . . . . ?
C2 B6 B11 B12 -95.9(8) . . . . ?
C2 B6 B11 B10 -132.4(9) . . . . ?
C2 B6 B5 B4 -1.3(13) . . . . ?
C2 B6 B5 C1 -34.4(7) . . . . ?
C2 B6 B5 B9 63.1(10) . . . . ?
C2 B6 B5 B10 99.8(9) . . . . ?
C2 B6 B10 B12 3.4(13) . . . . ?
C2 B6 B10 B9 -59.7(12) . . . . ?
C2 B6 B10 B11 40.6(8) . . . . ?
C2 B6 B10 B5 -96.1(9) . . . . ?
C2 B11 B10 B12 97.5(8) . . . . ?
C2 B11 B10 B6 -41.4(8) . . . . ?
C2 B11 B10 B9 59.2(12) . . . . ?
C2 B11 B10 B5 -3.1(12) . . . . ?
B6' C1' B5' B10' 41.3(9) . . . . ?
B6' C1' B5' B4' 142.6(8) . . . . ?
B6' C1' B5' B9' 103.9(10) . . . . ?
B6' C1' C2' Co3 -158.1(7) . . . . ?
B6' C1' C2' B7' -106.5(8) . . . . ?
B6' C1' C2' B11' -39.7(8) . . . . ?
B6' C1' B4' Co3 120.0(8) . . . . ?
B6' C1' B4' B5' -35.4(8) . . . . ?
B6' C1' B4' B8' 68.2(9) . . . . ?
B6' C1' B4' B9' 4.5(11) . . . . ?
B6' B10' B5' C1' -40.7(8) . . . . ?
B6' B10' B5' B4' -101.9(8) . . . . ?
B6' B10' B5' B9' -138.3(8) . . . . ?
B6' B10' B11' B7' 101.3(9) . . . . ?
B6' B10' B11' C2' 39.3(8) . . . . ?
B6' B10' B11' B12' 140.2(9) . . . . ?
B6' B10' B12' B8' 63.9(11) . . . . ?
B6' B10' B12' B7' 1.7(12) . . . . ?
B6' B10' B12' B11' -35.9(8) . . . . ?
B6' B10' B12' B9' 100.8(10) . . . . ?
B6' B10' B9' B5' 37.1(8) . . . . ?
B6' B10' B9' B8' -62.2(11) . . . . ?
B6' B10' B9' B12' -101.4(10) . . . . ?
B6' B10' B9' B4' 0.3(12) . . . . ?
B6' B5' B4' Co3 8.4(10) . . . . ?
B6' B5' B4' C1' 33.6(7) . . . . ?
B6' B5' B4' B8' -63.2(9) . . . . ?
B6' B5' B4' B9' -101.4(10) . . . . ?
B6' B5' B9' B10' -38.0(7) . . . . ?
B6' B5' B9' B8' 64.2(11) . . . . ?
B6' B5' B9' B12' -1.0(9) . . . . ?
B6' B5' B9' B4' 100.9(8) . . . . ?
B6' C2' B11' B10' -39.1(9) . . . . ?
B6' C2' B11' B7' -142.8(10) . . . . ?
B6' C2' B11' B12' -102.6(11) . . . . ?
B6' B11' B12' B10' 35.7(8) . . . . ?
B6' B11' B12' B8' -63.8(10) . . . . ?
B6' B11' B12' B7' -102.2(8) . . . . ?
B6' B11' B12' B9' -2.5(10) . . . . ?
B5' C1' B6' B10' -40.3(8) . . . . ?
B5' C1' B6' C2' -139.2(8) . . . . ?
B5' C1' B6' B11' -102.4(9) . . . . ?
B5' C1' C2' Co3 -120.1(8) . . . . ?
B5' C1' C2' B6' 37.9(8) . . . . ?
B5' C1' C2' B7' -68.6(9) . . . . ?
B5' C1' C2' B11' -1.8(11) . . . . ?
B5' C1' B4' Co3 155.4(7) . . . . ?
B5' C1' B4' B8' 103.6(8) . . . . ?
B5' C1' B4' B9' 39.9(8) . . . . ?
B5' B10' B6' C1' 40.0(8) . . . . ?
B5' B10' B6' C2' 98.9(8) . . . . ?
B5' B10' B6' B11' 137.1(8) . . . . ?
B5' B10' B11' B6' -37.8(8) . . . . ?
B5' B10' B11' B7' 63.5(12) . . . . ?
B5' B10' B11' C2' 1.5(13) . . . . ?
B5' B10' B11' B12' 102.4(10) . . . . ?
B5' B10' B12' B8' 0.8(13) . . . . ?
B5' B10' B12' B7' -61.4(12) . . . . ?
B5' B10' B12' B11' -98.9(10) . . . . ?
B5' B10' B12' B9' 37.8(9) . . . . ?
B5' B10' B9' B8' -99.3(9) . . . . ?
B5' B10' B9' B12' -138.5(9) . . . . ?
B5' B10' B9' B4' -36.8(8) . . . . ?
B5' B6' C2' Co3 -11.6(10) . . . . ?
B5' B6' C2' C1' -35.5(7) . . . . ?
B5' B6' C2' B7' 65.4(10) . . . . ?
B5' B6' C2' B11' 101.2(9) . . . . ?
B5' B6' B11' B10' 38.0(7) . . . . ?
B5' B6' B11' B7' -64.2(11) . . . . ?
B5' B6' B11' C2' -97.4(8) . . . . ?
B5' B6' B11' B12' 1.9(9) . . . . ?
B5' B4' B9' B10' 36.3(9) . . . . ?
B5' B4' B9' B8' 138.2(10) . . . . ?
B5' B4' B9' B12' 99.8(11) . . . . ?
B12 B7 B8 Co3 150.0(8) . . . . ?
B12 B7 B8 B4 99.9(9) . . . . ?
B12 B7 B8 B9 38.1(8) . . . . ?
B12 B7 C2 Co3 -113.3(8) . . . . ?
B12 B7 C2 C1 -62.5(9) . . . . ?
B12 B7 C2 B6 7.4(12) . . . . ?
B12 B7 C2 B11 41.8(9) . . . . ?
B12 B7 B11 C2 -132.2(10) . . . . ?
B12 B7 B11 B6 -99.4(11) . . . . ?
B12 B7 B11 B10 -35.2(9) . . . . ?
B12 B8 B9 B4 136.8(9) . . . . ?
B12 B8 B9 B5 100.4(12) . . . . ?
B12 B8 B9 B10 35.5(10) . . . . ?
B12 B9 B5 B4 101.4(9) . . . . ?
B12 B9 B5 C1 61.2(11) . . . . ?
B12 B9 B5 B6 -1.5(10) . . . . ?
B12 B9 B5 B10 -38.0(8) . . . . ?
B12 B9 B10 B6 101.0(10) . . . . ?
B12 B9 B10 B11 38.9(8) . . . . ?
B12 B9 B10 B5 137.8(8) . . . . ?
B12 B11 B10 B6 -139.0(9) . . . . ?
B12 B11 B10 B9 -38.3(9) . . . . ?
B12 B11 B10 B5 -100.6(10) . . . . ?
B8' B7' C2' Co3 51.9(5) . . . . ?
B8' B7' C2' C1' 1.0(8) . . . . ?
B8' B7' C2' B6' -64.9(9) . . . . ?
B8' B7' C2' B11' -100.5(8) . . . . ?
B8' B7' B11' B10' -0.7(11) . . . . ?
B8' B7' B11' B6' 63.0(11) . . . . ?
B8' B7' B11' C2' 96.7(9) . . . . ?
B8' B7' B11' B12' -39.0(8) . . . . ?
B8' B7' B12' B10' 98.2(9) . . . . ?
B8' B7' B12' B11' 136.0(9) . . . . ?
B8' B7' B12' B9' 35.5(8) . . . . ?
B8' B12' B9' B10' 137.3(9) . . . . ?
B8' B12' B9' B5' 100.8(8) . . . . ?
B8' B12' B9' B4' 37.2(9) . . . . ?
B8' B4' B9' B10' -101.9(11) . . . . ?
B8' B4' B9' B5' -138.2(10) . . . . ?
B8' B4' B9' B12' -38.4(9) . . . . ?
B7' B8' B12' B10' -101.9(10) . . . . ?
B7' B8' B12' B11' -38.7(8) . . . . ?
B7' B8' B12' B9' -139.3(9) . . . . ?
B7' B8' B4' Co3 -50.4(5) . . . . ?
B7' B8' B4' C1' 0.9(8) . . . . ?
B7' B8' B4' B5' 62.8(9) . . . . ?
B7' B8' B4' B9' 100.9(9) . . . . ?
B7' B8' B9' B10' -1.8(11) . . . . ?
B7' B8' B9' B5' -64.2(11) . . . . ?
B7' B8' B9' B12' 36.6(8) . . . . ?
B7' B8' B9' B4' -101.5(9) . . . . ?
B7' C2' B11' B10' 103.8(11) . . . . ?
B7' C2' B11' B6' 142.8(10) . . . . ?
B7' C2' B11' B12' 40.2(9) . . . . ?
B7' B11' B12' B10' 138.0(9) . . . . ?
B7' B11' B12' B8' 38.4(8) . . . . ?
B7' B11' B12' B9' 99.8(9) . . . . ?
B7' B12' B9' B10' 101.6(11) . . . . ?
B7' B12' B9' B5' 65.0(10) . . . . ?
B7' B12' B9' B8' -35.8(8) . . . . ?
B7' B12' B9' B4' 1.4(13) . . . . ?
C2' C1' B6' B10' 98.9(9) . . . . ?
C2' C1' B6' B5' 139.2(8) . . . . ?
C2' C1' B6' B11' 36.8(9) . . . . ?
C2' C1' B5' B10' 2.7(11) . . . . ?
C2' C1' B5' B6' -38.6(7) . . . . ?
C2' C1' B5' B4' 104.1(9) . . . . ?
C2' C1' B5' B9' 65.3(11) . . . . ?
C2' C1' B4' Co3 51.5(6) . . . . ?
C2' C1' B4' B5' -103.9(9) . . . . ?
C2' C1' B4' B8' -0.3(9) . . . . ?
C2' C1' B4' B9' -64.0(9) . . . . ?
C2' B6' B5' C1' 34.5(7) . . . . ?
C2' B6' B5' B10' -99.0(8) . . . . ?
C2' B6' B5' B4' 1.4(8) . . . . ?
C2' B6' B5' B9' -61.4(8) . . . . ?
C2' B6' B11' B10' 135.4(10) . . . . ?
C2' B6' B11' B7' 33.2(8) . . . . ?
C2' B6' B11' B12' 99.3(9) . . . . ?
C2' B7' B11' B10' -97.3(10) . . . . ?
C2' B7' B11' B6' -33.7(9) . . . . ?
C2' B7' B11' B12' -135.7(11) . . . . ?
C2' B7' B12' B10' 0.3(12) . . . . ?
C2' B7' B12' B8' -97.9(9) . . . . ?
C2' B7' B12' B11' 38.1(9) . . . . ?
C2' B7' B12' B9' -62.4(11) . . . . ?
C2' B11' B12' B10' 99.2(10) . . . . ?
C2' B11' B12' B8' -0.3(12) . . . . ?
C2' B11' B12' B7' -38.7(8) . . . . ?
C2' B11' B12' B9' 61.0(11) . . . . ?
B6 C1 C2 Co3 157.1(7) . . . . ?
B6 C1 C2 B7 106.8(8) . . . . ?
B6 C1 C2 B11 37.9(8) . . . . ?
B6 C1 B5 B4 -143.2(11) . . . . ?
B6 C1 B5 B9 -102.4(12) . . . . ?
B6 C1 B5 B10 -39.8(9) . . . . ?
B6 C2 B11 B7 144.2(10) . . . . ?
B6 C2 B11 B12 103.2(10) . . . . ?
B6 C2 B11 B10 41.5(9) . . . . ?
B6 B11 B10 B12 139.0(9) . . . . ?
B6 B11 B10 B9 100.7(11) . . . . ?
B6 B11 B10 B5 38.3(9) . . . . ?
B6 B5 B10 B12 -101.7(10) . . . . ?
B6 B5 B10 B9 -139.0(9) . . . . ?
B6 B5 B10 B11 -37.7(9) . . . . ?
B11' B10' B6' C1' -97.1(8) . . . . ?
B11' B10' B6' B5' -137.1(8) . . . . ?
B11' B10' B6' C2' -38.2(8) . . . . ?
B11' B10' B5' C1' -2.5(12) . . . . ?
B11' B10' B5' B6' 38.2(8) . . . . ?
B11' B10' B5' B4' -63.7(12) . . . . ?
B11' B10' B5' B9' -100.0(10) . . . . ?
B11' B10' B12' B8' 99.7(9) . . . . ?
B11' B10' B12' B7' 37.6(8) . . . . ?
B11' B10' B12' B9' 136.7(10) . . . . ?
B11' B10' B9' B5' 100.6(10) . . . . ?
B11' B10' B9' B8' 1.3(13) . . . . ?
B11' B10' B9' B12' -37.9(9) . . . . ?
B11' B10' B9' B4' 63.8(13) . . . . ?
B11' B6' B5' C1' 95.3(8) . . . . ?
B11' B6' B5' B10' -38.2(7) . . . . ?
B11' B6' B5' B4' 62.3(8) . . . . ?
B11' B6' B5' B9' -0.5(8) . . . . ?
B11' B6' C2' Co3 -112.8(10) . . . . ?
B11' B6' C2' C1' -136.7(10) . . . . ?
B11' B6' C2' B7' -35.8(9) . . . . ?
B11' B7' C2' Co3 152.4(9) . . . . ?
B11' B7' C2' C1' 101.4(9) . . . . ?
B11' B7' C2' B6' 35.6(9) . . . . ?
B11' B7' B12' B10' -37.8(9) . . . . ?
B11' B7' B12' B8' -136.0(9) . . . . ?
B11' B7' B12' B9' -100.5(12) . . . . ?
B11' B12' B9' B10' 38.6(8) . . . . ?
B11' B12' B9' B5' 2.1(10) . . . . ?
B11' B12' B9' B8' -98.7(9) . . . . ?
B11' B12' B9' B4' -61.5(11) . . . . ?
B9 B4 B8 Co3 -149.4(8) . . . . ?
B9 B4 B8 B7 -99.3(9) . . . . ?
B9 B4 B8 B12 -38.0(9) . . . . ?
B9 B4 C1 Co3 113.6(9) . . . . ?
B9 B4 C1 C3 -142.4(9) . . . . ?
B9 B4 C1 C2 62.8(9) . . . . ?
B9 B4 C1 B6 -4.7(12) . . . . ?
B9 B4 C1 B5 -40.1(9) . . . . ?
B9 B4 B5 C1 133.6(11) . . . . ?
B9 B4 B5 B6 100.2(12) . . . . ?
B9 B4 B5 B10 36.7(10) . . . . ?
B9 B8 B12 B7 -136.4(8) . . . . ?
B9 B8 B12 B11 -98.7(10) . . . . ?
B9 B8 B12 B10 -35.2(9) . . . . ?
B9 B12 B11 B7 -102.4(8) . . . . ?
B9 B12 B11 C2 -61.1(9) . . . . ?
B9 B12 B11 B6 1.4(9) . . . . ?
B9 B12 B11 B10 38.2(8) . . . . ?
B9 B12 B10 B6 -100.6(11) . . . . ?
B9 B12 B10 B11 -136.9(8) . . . . ?
B9 B12 B10 B5 -37.2(8) . . . . ?
B9 B5 B10 B12 37.3(9) . . . . ?
B9 B5 B10 B6 139.0(9) . . . . ?
B9 B5 B10 B11 101.3(10) . . . . ?
B12' B10' B6' C1' -61.8(11) . . . . ?
B12' B10' B6' B5' -101.8(9) . . . . ?
B12' B10' B6' C2' -2.9(11) . . . . ?
B12' B10' B6' B11' 35.3(8) . . . . ?
B12' B10' B5' C1' 59.9(12) . . . . ?
B12' B10' B5' B6' 100.6(9) . . . . ?
B12' B10' B5' B4' -1.3(13) . . . . ?
B12' B10' B5' B9' -37.7(9) . . . . ?
B12' B10' B11' B6' -140.2(9) . . . . ?
B12' B10' B11' B7' -38.9(9) . . . . ?
B12' B10' B11' C2' -101.0(10) . . . . ?
B12' B10' B9' B5' 138.5(9) . . . . ?
B12' B10' B9' B8' 39.2(9) . . . . ?
B12' B10' B9' B4' 101.7(10) . . . . ?
B12' B8' B7' Co3 150.9(8) . . . . ?
B12' B8' B7' C2' 98.8(8) . . . . ?
B12' B8' B7' B11' 37.8(8) . . . . ?
B12' B8' B4' Co3 -114.1(8) . . . . ?
B12' B8' B4' C1' -62.8(9) . . . . ?
B12' B8' B4' B5' -0.9(11) . . . . ?
B12' B8' B4' B9' 37.2(10) . . . . ?
B12' B8' B9' B10' -38.4(9) . . . . ?
B12' B8' B9' B5' -100.8(12) . . . . ?
B12' B8' B9' B4' -138.1(11) . . . . ?
B12' B7' C2' Co3 114.6(8) . . . . ?
B12' B7' C2' C1' 63.6(9) . . . . ?
B12' B7' C2' B6' -2.2(12) . . . . ?
B12' B7' C2' B11' -37.8(9) . . . . ?
B12' B7' B11' B10' 38.3(10) . . . . ?
B12' B7' B11' B6' 102.0(12) . . . . ?
B12' B7' B11' C2' 135.7(11) . . . . ?
B4' C1' B6' B10' -4.3(10) . . . . ?
B4' C1' B6' B5' 36.0(7) . . . . ?
B4' C1' B6' C2' -103.2(9) . . . . ?
B4' C1' B6' B11' -66.4(10) . . . . ?
B4' C1' B5' B10' -101.4(9) . . . . ?
B4' C1' B5' B6' -142.6(8) . . . . ?
B4' C1' B5' B9' -38.8(9) . . . . ?
B4' C1' C2' Co3 -52.0(6) . . . . ?
B4' C1' C2' B6' 106.1(8) . . . . ?
B4' C1' C2' B7' -0.4(10) . . . . ?
B4' C1' C2' B11' 66.4(10) . . . . ?
B4' B5' B9' B10' -138.9(10) . . . . ?
B4' B5' B9' B8' -36.8(9) . . . . ?
B4' B5' B9' B12' -101.9(9) . . . . ?
B4' B8' B7' Co3 50.9(5) . . . . ?
B4' B8' B7' C2' -1.1(7) . . . . ?
B4' B8' B7' B11' -62.1(8) . . . . ?
B4' B8' B7' B12' -100.0(9) . . . . ?
B4' B8' B12' B10' 0.0(11) . . . . ?
B4' B8' B12' B7' 102.0(8) . . . . ?
B4' B8' B12' B11' 63.2(11) . . . . ?
B4' B8' B12' B9' -37.4(9) . . . . ?
B4' B8' B9' B10' 99.7(10) . . . . ?
B4' B8' B9' B5' 37.3(9) . . . . ?
B4' B8' B9' B12' 138.1(11) . . . . ?
B11 B7 B8 Co3 112.2(8) . . . . ?
B11 B7 B8 B4 62.0(10) . . . . ?
B11 B7 B8 B12 -37.9(8) . . . . ?
B11 B7 B8 B9 0.3(11) . . . . ?
B11 B7 C2 Co3 -155.1(8) . . . . ?
B11 B7 C2 C1 -104.3(8) . . . . ?
B11 B7 C2 B6 -34.4(9) . . . . ?
B11 B7 B12 B8 138.1(10) . . . . ?
B11 B7 B12 B9 99.0(9) . . . . ?
B11 B7 B12 B10 35.3(10) . . . . ?
B11 C2 B6 C1 -139.8(8) . . . . ?
B11 C2 B6 B5 -104.0(11) . . . . ?
B11 C2 B6 B10 -41.9(9) . . . . ?
B11 B12 B9 B4 63.7(9) . . . . ?
B11 B12 B9 B8 103.2(8) . . . . ?
B11 B12 B9 B5 0.1(8) . . . . ?
B11 B12 B9 B10 -38.0(8) . . . . ?
B11 B12 B10 B6 36.2(9) . . . . ?
B11 B12 B10 B9 136.9(8) . . . . ?
B11 B12 B10 B5 99.7(10) . . . . ?
B11 B6 B5 B4 -62.0(13) . . . . ?
B11 B6 B5 C1 -95.1(9) . . . . ?
B11 B6 B5 B9 2.4(11) . . . . ?
B11 B6 B5 B10 39.2(9) . . . . ?
B11 B6 B10 B12 -37.2(9) . . . . ?
B11 B6 B10 B9 -100.3(10) . . . . ?
B11 B6 B10 B5 -136.7(10) . . . . ?
B5 B4 B8 Co3 -113.8(8) . . . . ?
B5 B4 B8 B7 -63.7(10) . . . . ?
B5 B4 B8 B12 -2.3(11) . . . . ?
B5 B4 B8 B9 35.7(9) . . . . ?
B5 B4 C1 Co3 153.6(9) . . . . ?
B5 B4 C1 C3 -102.3(11) . . . . ?
B5 B4 C1 C2 102.8(9) . . . . ?
B5 B4 C1 B6 35.4(10) . . . . ?
B5 B4 B9 B8 -139.9(11) . . . . ?
B5 B4 B9 B12 -101.0(10) . . . . ?
B5 B4 B9 B10 -36.8(10) . . . . ?
B5 C1 C2 Co3 117.6(7) . . . . ?
B5 C1 C2 B7 67.4(8) . . . . ?
B5 C1 C2 B6 -39.5(8) . . . . ?
B5 C1 C2 B11 -1.6(8) . . . . ?
B5 C1 B6 C2 137.7(9) . . . . ?
B5 C1 B6 B11 103.2(11) . . . . ?
B5 C1 B6 B10 40.0(9) . . . . ?
B5 B6 B11 B7 60.9(12) . . . . ?
B5 B6 B11 C2 93.5(9) . . . . ?
B5 B6 B11 B12 -2.3(11) . . . . ?
B5 B6 B11 B10 -38.9(9) . . . . ?
B5 B6 B10 B12 99.5(11) . . . . ?
B5 B6 B10 B9 36.4(9) . . . . ?
B5 B6 B10 B11 136.7(10) . . . . ?
B5 B9 B10 B12 -137.8(8) . . . . ?
B5 B9 B10 B6 -36.8(9) . . . . ?
B5 B9 B10 B11 -98.9(11) . . . . ?
B10 B12 B9 B4 101.8(10) . . . . ?
B10 B12 B9 B8 141.2(10) . . . . ?
B10 B12 B9 B5 38.1(8) . . . . ?
B10 B12 B11 B7 -140.6(10) . . . . ?
B10 B12 B11 C2 -99.3(10) . . . . ?
B10 B12 B11 B6 -36.8(8) . . . . ?
B10 B6 B11 B7 99.7(11) . . . . ?
B10 B6 B11 C2 132.4(9) . . . . ?
B10 B6 B11 B12 36.5(8) . . . . ?
B10 B6 B5 B4 -101.2(12) . . . . ?
B10 B6 B5 C1 -134.3(9) . . . . ?
B10 B6 B5 B9 -36.8(8) . . . . ?
B10 B9 B5 B4 139.4(10) . . . . ?
B10 B9 B5 C1 99.2(11) . . . . ?
B10 B9 B5 B6 36.5(8) . . . . ?
B9' B10' B6' C1' 2.3(11) . . . . ?
B9' B10' B6' B5' -37.7(8) . . . . ?
B9' B10' B6' C2' 61.2(11) . . . . ?
B9' B10' B6' B11' 99.4(10) . . . . ?
B9' B10' B5' C1' 97.5(9) . . . . ?
B9' B10' B5' B6' 138.3(8) . . . . ?
B9' B10' B5' B4' 36.3(9) . . . . ?
B9' B10' B11' B6' -101.7(10) . . . . ?
B9' B10' B11' B7' -0.4(14) . . . . ?
B9' B10' B11' C2' -62.4(13) . . . . ?
B9' B10' B11' B12' 38.6(9) . . . . ?
B9' B10' B12' B8' -37.0(8) . . . . ?
B9' B10' B12' B7' -99.2(9) . . . . ?
B9' B10' B12' B11' -136.7(10) . . . . ?
B9' B5' B4' Co3 109.8(10) . . . . ?
B9' B5' B4' C1' 135.0(10) . . . . ?
B9' B5' B4' B8' 38.2(9) . . . . ?
B9' B8' B7' Co3 114.5(8) . . . . ?
B9' B8' B7' C2' 62.5(8) . . . . ?
B9' B8' B7' B11' 1.5(9) . . . . ?
B9' B8' B7' B12' -36.3(9) . . . . ?
B9' B8' B12' B10' 37.4(9) . . . . ?
B9' B8' B12' B7' 139.3(9) . . . . ?
B9' B8' B12' B11' 100.6(12) . . . . ?
B9' B8' B4' Co3 -151.3(9) . . . . ?
B9' B8' B4' C1' -100.0(9) . . . . ?
B9' B8' B4' B5' -38.0(9) . . . . ?
I1 C3 C1 Co3 -91.4(8) . . . . ?
I1 C3 C1 B4 -167.5(6) . . . . ?
I1 C3 C1 C2 -15.0(10) . . . . ?
I1 C3 C1 B6 53.6(10) . . . . ?
I1 C3 C1 B5 121.3(9) . . . . ?
I2 C3 C1 Co3 -87.1(7) . . . . ?
I2 C3 C1 B4 -163.2(7) . . . . ?
I2 C3 C1 C2 -10.7(10) . . . . ?
I2 C3 C1 B6 57.8(9) . . . . ?
I2 C3 C1 B5 125.6(9) . . . . ?

_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 2.005
_oxdiff_exptl_absorpt_empirical_full_min 0.637
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2262251'
loop_
_audit_author_name
_audit_author_address
'Michal Dusek'
;Institute of Physics of the Czech Academy of Sciences
Czech Republic
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 H36 B18 C4 Co1 N1'
_chemical_formula_weight         423.9
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yabc'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   13.5941(4)
_cell_length_b                   10.4409(3)
_cell_length_c                   16.1919(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.263(2)
_cell_angle_gamma                90
_cell_volume                     2294.47(12)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.2272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    5.795
_exptl_crystal_description       prism
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            orange
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.66196
_exptl_absorpt_correction_T_max  1.00000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'Oxford Diffraction CCD'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            22485
_diffrn_reflns_theta_min         4.13
_diffrn_reflns_theta_max         78.01
_diffrn_reflns_theta_full        76.39
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             ?
_reflns_number_gt                ?
_reflns_threshold_expression     ?

_refine_ls_structure_factor_coef ?
_refine_ls_R_factor_gt           ?
_refine_ls_wR_factor_gt          ?
_refine_ls_R_factor_all          ?
_refine_ls_wR_factor_ref         ?
_refine_ls_goodness_of_fit_ref   ?
_refine_ls_goodness_of_fit_gt    ?
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         ?
_refine_ls_number_parameters     ?
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0090 0.0039 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Co -2.3653 3.6143 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.62494(2) 0.26327(3) 0.133631(18) Uani 0.02576(12) 4 1 d . . .
C5 C 0.57365(16) -0.0072(2) 0.12134(13) Uani 0.0342(7) 4 1 d . . .
C6 C 0.66563(16) 0.00087(18) 0.07066(12) Uani 0.0303(6) 4 1 d . . .
H1c6 H 0.657528 -0.054168 0.023299 Uiso 0.0364 4 1 d . . .
H2c6 H 0.722302 -0.025869 0.104263 Uiso 0.0364 4 1 d . . .
H1c5 H 0.573546 -0.08723 0.150394 Uiso 0.0411 4 1 d . . .
H2c5 H 0.515759 -0.007238 0.084611 Uiso 0.0411 4 1 d . . .
C12 C 0.59967(16) 0.3900(2) 0.03953(12) Uani 0.0307(11) 4 1 d . . .
C22 C 0.7093(3) 0.4021(3) 0.0856(2) Uani 0.0289(13) 4 1 d . . .
B92 B 0.7668(3) 0.2564(3) 0.0914(2) Uani 0.0261(13) 4 1 d . . .
B82 B 0.6807(3) 0.1449(3) 0.0408(2) Uani 0.0260(12) 4 1 d . . .
B12 B 0.7347(3) 0.3405(4) -0.0780(2) Uani 0.0325(4) 4 1 d . . .
B72 B 0.5736(3) 0.2375(4) 0.0097(2) Uani 0.0293(11) 4 1 d . . .
B22 B 0.6917(3) 0.4615(4) -0.0128(2) Uani 0.0347(7) 4 1 d . . .
B62 B 0.7988(3) 0.3749(4) 0.0181(2) Uani 0.0317(7) 4 1 d . . .
B32 B 0.6073(3) 0.3557(4) -0.0628(2) Uani 0.0346(7) 4 1 d . . .
B52 B 0.7810(3) 0.2124(4) -0.0134(2) Uani 0.0293(7) 4 1 d . . .
B42 B 0.6619(3) 0.2008(4) -0.0636(2) Uani 0.0310(6) 4 1 d . . .
H1b12 H 0.7666(15) 0.368(2) -0.1366(8) Uani 0.0343(5) 4 1 d . . .
H1b22 H 0.6909(18) 0.5668(7) -0.0192(14) Uani 0.0403(10) 4 1 d . . .
H1b62 H 0.8694(10) 0.4266(19) 0.0277(13) Uani 0.0356(10) 4 1 d . . .
H1b32 H 0.5495(12) 0.395(2) -0.1062(11) Uani 0.0403(10) 4 1 d . . .
H1b52 H 0.8440(11) 0.1533(17) -0.0308(13) Uani 0.0313(9) 4 1 d . . .
H1b42 H 0.6426(16) 0.1317(16) -0.1135(9) Uani 0.0341(9) 4 1 d . . .
H1b72 H 0.4968(7) 0.204(2) 0.0006(13) Uani 0.0324(17) 4 1 d . . .
H1b92 H 0.8241(12) 0.2350(18) 0.1404(10) Uani 0.0266(19) 4 1 d . . .
H1c12 H 0.5495(16) 0.454(2) 0.0596(13) Uani 0.0334(16) 4 1 d . . .
H1c22 H 0.7203(16) 0.472(2) 0.1268(13) Uani 0.0307(18) 4 1 d . . .
C11 C 0.56761(15) 0.10306(18) 0.18319(12) Uani 0.0289(13) 4 1 d . . .
C21 C 0.6685(3) 0.1546(3) 0.2333(2) Uani 0.0275(11) 4 1 d . . .
B11 B 0.5211(3) 0.1681(3) 0.3441(2) Uani 0.0332(4) 4 1 d . . .
B21 B 0.5895(3) 0.0606(3) 0.2861(2) Uani 0.0318(7) 4 1 d . . .
B71 B 0.4842(3) 0.2297(3) 0.1723(2) Uani 0.0313(13) 4 1 d . . .
B61 B 0.6489(3) 0.1944(3) 0.3338(2) Uani 0.0304(7) 4 1 d . . .
B51 B 0.5666(3) 0.3257(3) 0.3271(2) Uani 0.0327(7) 4 1 d . . .
B91 B 0.6626(3) 0.3156(3) 0.2568(2) Uani 0.0283(11) 4 1 d . . .
B81 B 0.5434(3) 0.3664(3) 0.2209(2) Uani 0.0309(12) 4 1 d . . .
B31 B 0.4717(3) 0.1084(4) 0.2474(2) Uani 0.0351(7) 4 1 d . . .
B41 B 0.4559(3) 0.2725(4) 0.2737(2) Uani 0.0362(7) 4 1 d . . .
H1b21 H 0.6091(16) -0.0409(8) 0.2966(13) Uani 0.0348(10) 4 1 d . . .
H1b31 H 0.4146(13) 0.0346(17) 0.2356(13) Uani 0.0406(10) 4 1 d . . .
H1b11 H 0.4925(16) 0.1340(19) 0.4026(8) Uani 0.0346(5) 4 1 d . . .
H1b61 H 0.7085(11) 0.178(2) 0.3818(10) Uani 0.0321(11) 4 1 d . . .
H1b51 H 0.5679(17) 0.3985(15) 0.3766(9) Uani 0.0360(10) 4 1 d . . .
H1b41 H 0.3826(9) 0.311(2) 0.2859(14) Uani 0.0428(10) 4 1 d . . .
H1b71 H 0.4253(12) 0.229(2) 0.1225(10) Uani 0.0343(19) 4 1 d . . .
H1b81 H 0.5248(16) 0.4656(9) 0.2022(12) Uani 0.0338(18) 4 1 d . . .
H1b91 H 0.7304(10) 0.3738(17) 0.2639(12) Uani 0.0297(17) 4 1 d . . .
H1c21 H 0.7289(16) 0.108(2) 0.2221(13) Uani 0.0283(16) 4 1 d . . .
C7a C 0.1855(3) 0.1021(3) 0.1041(3) Uani 0.041(2) 4 0.488(4) d . . .
C8a C 0.0247(4) 0.1865(7) 0.0867(5) Uani 0.051(2) 4 0.488(4) d . . .
C9a C 0.1125(6) 0.2008(7) 0.2182(4) Uani 0.055(2) 4 0.488(4) d . . .
C10a C 0.1608(6) 0.3289(5) 0.1049(5) Uani 0.042(2) 4 0.488(4) d . . .
N1a N 0.1213(4) 0.2058(5) 0.1285(4) Uani 0.0260(6) 4 0.488(4) d . . .
H1c7a H 0.248583 0.109978 0.133515 Uani 0.062(3) 4 0.488(4) d . . .
H2c7a H 0.156511 0.021245 0.117114 Uani 0.053(3) 4 0.488(4) d . . .
H3c7a H 0.193733 0.106822 0.045712 Uani 0.061(3) 4 0.488(4) d . . .
H1c8a H -0.000026 0.103681 0.100725 Uani 0.063(3) 4 0.488(4) d . . .
H2c8a H -0.019698 0.2515 0.103848 Uani 0.074(4) 4 0.488(4) d . . .
H3c8a H 0.030302 0.191663 0.027952 Uani 0.075(3) 4 0.488(4) d . . .
H1c9a H 0.175428 0.218704 0.245801 Uani 0.078(3) 4 0.488(4) d . . .
H2c9a H 0.065423 0.263376 0.234062 Uani 0.076(3) 4 0.488(4) d . . .
H3c9a H 0.091019 0.116983 0.233665 Uani 0.072(3) 4 0.488(4) d . . .
H1c10a H 0.222895 0.34327 0.134768 Uani 0.056(3) 4 0.488(4) d . . .
H2c10a H 0.170072 0.329331 0.046613 Uani 0.061(3) 4 0.488(4) d . . .
H3c10a H 0.115544 0.395609 0.117888 Uani 0.059(3) 4 0.488(4) d . . .
C7b C 0.2323(5) 0.1856(8) 0.1483(4) Uani 0.045(3) 4 0.401(4) d . . .
C8b C 0.1029(7) 0.1904(9) 0.0449(5) Uani 0.043(3) 4 0.401(4) d . . .
C9b C 0.0746(8) 0.1035(10) 0.1778(5) Uani 0.045(2) 4 0.401(4) d . . .
C10b C 0.0968(7) 0.3291(10) 0.1610(6) Uani 0.044(2) 4 0.401(4) d . . .
N1b N 0.1262(4) 0.2031(6) 0.1334(4) Uani 0.0265(8) 4 0.401(4) d . . .
H1c7b H 0.248858 0.188548 0.206663 Uani 0.059(4) 4 0.401(4) d . . .
H2c7b H 0.251142 0.104082 0.12675 Uani 0.058(4) 4 0.401(4) d . . .
H3c7b H 0.266502 0.252577 0.12119 Uani 0.065(4) 4 0.401(4) d . . .
H1c8b H 0.124732 0.108333 0.026441 Uani 0.060(4) 4 0.401(4) d . . .
H2c8b H 0.032947 0.197621 0.033887 Uani 0.061(4) 4 0.401(4) d . . .
H3c8b H 0.135531 0.256844 0.015944 Uani 0.055(4) 4 0.401(4) d . . .
H1c9b H 0.086831 0.115117 0.236255 Uani 0.054(4) 4 0.401(4) d . . .
H2c9b H 0.005166 0.109257 0.163987 Uani 0.066(4) 4 0.401(4) d . . .
H3c9b H 0.098166 0.020751 0.162092 Uani 0.061(4) 4 0.401(4) d . . .
H1c10b H 0.109147 0.335613 0.219809 Uani 0.058(4) 4 0.401(4) d . . .
H2c10b H 0.133901 0.393517 0.134105 Uani 0.061(4) 4 0.401(4) d . . .
H3c10b H 0.027773 0.341463 0.147311 Uani 0.057(4) 4 0.401(4) d . . .
C7c C 0.150(2) 0.086(2) 0.090(3) Uani 0.041(2) 4 0.061(4) d . . .
C8c C 0.018(2) 0.230(3) 0.104(3) Uani 0.051(2) 4 0.061(4) d . . .
C9c C 0.132(3) 0.192(4) 0.2187(7) Uani 0.055(2) 4 0.061(4) d . . .
C10c C 0.182(2) 0.3110(19) 0.101(3) Uani 0.042(2) 4 0.061(4) d . . .
N1c N 0.1213(4) 0.2058(5) 0.1285(4) Uani 0.0260(6) 4 0.061(4) d . . .
H1c7c H 0.216836 0.065551 0.108349 Uani 0.062(3) 4 0.061(4) d . . .
H2c7c H 0.107216 0.018457 0.106115 Uani 0.053(3) 4 0.061(4) d . . .
H3c7c H 0.145569 0.095184 0.031185 Uani 0.061(3) 4 0.061(4) d . . .
H1c8c H -0.021027 0.158642 0.119855 Uani 0.063(3) 4 0.061(4) d . . .
H2c8c H -0.003257 0.306247 0.130343 Uani 0.074(4) 4 0.061(4) d . . .
H3c8c H 0.011238 0.240466 0.044856 Uani 0.075(4) 4 0.061(4) d . . .
H1c9c H 0.20095 0.181763 0.235214 Uani 0.078(3) 4 0.061(4) d . . .
H2c9c H 0.107622 0.267702 0.2443 Uani 0.076(3) 4 0.061(4) d . . .
H3c9c H 0.096267 0.118832 0.235494 Uani 0.072(3) 4 0.061(4) d . . .
H1c10c H 0.248977 0.296954 0.120317 Uani 0.056(3) 4 0.061(4) d . . .
H2c10c H 0.176931 0.315612 0.04216 Uani 0.061(3) 4 0.061(4) d . . .
H3c10c H 0.158746 0.389859 0.124052 Uani 0.059(3) 4 0.061(4) d . . .
C7d C 0.2028(15) 0.2916(19) 0.1642(12) Uani 0.045(2) 4 0.050(4) d . . .
C8d C 0.1702(18) 0.0764(13) 0.1279(15) Uani 0.043(3) 4 0.050(4) d . . .
C9d C 0.0478(13) 0.200(2) 0.1918(13) Uani 0.045(2) 4 0.050(4) d . . .
C10d C 0.0865(15) 0.243(2) 0.0522(11) Uani 0.044(2) 4 0.050(4) d . . .
N1d N 0.1262(4) 0.2031(6) 0.1334(4) Uani 0.0265(8) 4 0.050(4) d . . .
H1c7d H 0.174656 0.37491 0.171463 Uani 0.059(4) 4 0.050(4) d . . .
H2c7d H 0.231064 0.261336 0.216288 Uani 0.058(4) 4 0.050(4) d . . .
H3c7d H 0.253238 0.296939 0.125144 Uani 0.065(4) 4 0.050(4) d . . .
H1c8d H 0.198603 0.051826 0.181129 Uani 0.060(4) 4 0.050(4) d . . .
H2c8d H 0.12032 0.015691 0.110118 Uani 0.061(5) 4 0.050(4) d . . .
H3c8d H 0.22055 0.078238 0.088661 Uani 0.055(4) 4 0.050(4) d . . .
H1c9d H 0.016177 0.281924 0.192869 Uani 0.054(4) 4 0.050(4) d . . .
H2c9d H 0.000273 0.135662 0.174755 Uani 0.066(4) 4 0.050(4) d . . .
H3c9d H 0.075592 0.179566 0.246079 Uani 0.061(4) 4 0.050(4) d . . .
H1c10d H 0.054599 0.324483 0.056568 Uani 0.058(4) 4 0.050(4) d . . .
H2c10d H 0.139023 0.249901 0.01529 Uani 0.061(4) 4 0.050(4) d . . .
H3c10d H 0.039528 0.180639 0.031131 Uani 0.057(4) 4 0.050(4) d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
####################################################################### 
# 
# 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_q2-mz364_10_cu_100-gg
_database_code_depnum_ccdc_archive 'CCDC 2246098'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Czech Academy of Science
Czech Republic
;
_audit_update_record             
;
2023-03-03 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-01
_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         'C12 H32 B18 Co N'
_chemical_formula_sum            'C12 H32 B18 Co N'
_chemical_formula_weight         443.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H32 B18 Co N'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.2945(2)
_cell_length_b                   12.39900(10)
_cell_length_c                   13.30760(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.1000(10)
_cell_angle_gamma                90
_cell_volume                     2266.10(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19290
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.1490
_cell_measurement_theta_min      3.2010
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.619
_exptl_absorpt_coefficient_mu    5.899
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 7 4 0.0442
2 -7 -4 0.0322
-8 -3 5 0.0184
8 3 -5 0.0165
1 4 7 0.0502
-5 7 -1 0.0215
5 -5 3 0.0115
2 7 -5 0.0164
3 -2 -8 0.0377
-2 -6 6 0.0154
6 4 -7 0.0119
-8 4 0 0.0194
8 -2 1 0.0172
-4 -4 -4 0.0397
-9 2 3 0.0156
9 -3 -3 0.0148
2 -5 5 0.0154

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
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
-1.6891 7.1614 3.9044 0.0049 0.0323 -0.9995
1.7918 -7.1231 -3.9732 -0.0018 -0.0196 0.9998
-7.7855 -3.1769 5.1220 -0.2338 -0.9722 0.0091
7.7855 3.1769 -5.1220 0.2338 0.9722 -0.0091
1.0736 4.4934 6.5388 -0.5586 0.1364 -0.8181
-4.6795 6.5273 -1.2516 0.7021 -0.1672 -0.6922
4.9833 -5.4177 2.9328 -0.8494 0.2031 0.4871
1.5267 6.6244 -4.9080 0.7332 0.5049 -0.4555
3.2847 -2.2252 -8.2617 0.5894 0.4024 0.7005
-1.9798 -5.8100 5.9768 -0.7841 -0.5394 0.3072
5.9743 3.7225 -6.6040 0.5228 0.8524 -0.0092
-7.7948 3.9694 0.1378 0.6210 -0.5918 -0.5139
8.1472 -2.2137 1.1477 -0.6998 0.6656 0.2592
-4.4772 -4.4944 -4.4430 0.5342 -0.5049 0.6780
-8.8656 2.3414 2.7021 0.3366 -0.8109 -0.4787
8.7858 -2.5385 -2.7923 -0.3312 0.7976 0.5041
2.4854 -5.1311 5.3543 -0.9487 -0.0750 0.3072

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34472
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.585
_diffrn_reflns_theta_max         66.585
_diffrn_reflns_theta_min         3.218
_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 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -42.00   0.50   20.00    --  -49.54 -38.00 -37.00   50
  2  ω    -41.00  18.00   0.50   20.00    --  -49.54  38.00 118.00  118
  3  ω   -105.00 -79.00   0.50   20.00    --  -49.54 -38.00 -37.00   52
  4  ω    -17.00  33.00   0.50   20.00    --   49.54 -38.00 -37.00  100
  5  ω   -122.00 -82.00   0.50   80.00    --  -90.00 -38.00 -37.00   80
  6  ω    107.00 162.00   0.50   80.00    --  111.50  38.00 118.00  110
  7  ω    -73.00 -37.00   0.50   20.00    --  -49.54 -57.00-150.00   72
  8  ω   -118.00 -81.00   0.50   20.00    --  -49.54-125.00  90.00   74
  9  ω   -121.00 -89.00   0.50   20.00    --  -49.54 -77.00-180.00   64
 10  ω    -21.00  24.00   0.50   20.00    --  -49.54  19.00 -90.00   90
 11  ω   -115.00 -42.00   0.50   20.00    --  -49.54 -19.00-120.00  146
 12  ω    -89.00 -39.00   0.50   20.00    --  -49.54 -57.00-180.00  100
 13  ω     38.00 100.00   0.50   20.00    --   49.54  57.00-180.00  124
 14  ω     50.00 106.00   0.50   20.00    --   49.54  38.00 118.00  112
 15  ω   -101.00 -75.00   0.50   80.00    --  -90.00 -64.00-109.09   52
 16  ω   -159.00-129.00   0.50   80.00    --  -90.00 -62.00-136.68   60
 17  ω    -56.00 -30.00   0.50   80.00    --  -90.00  57.00-150.00   52
 18  ω    -66.00 -23.00   0.50   80.00    --  -90.00  57.00 -60.00   86
 19  ω   -160.00 -74.00   0.50   80.00    --  -90.00 -64.00-102.99  172
 20  ω   -106.00 -78.00   0.50   80.00    --  -90.00 -59.00 173.70   56
 21  ω   -106.00 -76.00   0.50   80.00    --  -90.00 -61.00-155.97   60
 22  ω   -161.00 -80.00   0.50   80.00    --  -90.00 -68.00 166.18  162
 23  ω   -160.00-127.00   0.50   80.00    --  -90.00 -57.00 -90.00   66
 24  ω   -160.00-102.00   0.50   80.00    --  -90.00 -37.00 -90.00  116
 25  ω   -105.00 -80.00   0.50   80.00    --  -90.00 -61.00-149.51   50
 26  ω   -104.00 -78.00   0.50   80.00    --  -90.00 -57.00 -90.00   52
 27  ω   -109.00 -78.00   0.50   80.00    --  -90.00 -53.00-139.21   62
 28  ω   -150.00-124.00   0.50   80.00    --  -90.00 -62.00-119.95   52
 29  ω   -106.00 -81.00   0.50   80.00    --  -90.00 -62.00-119.95   50
 30  ω   -160.00-104.00   0.50   80.00    --  -90.00 -65.00-160.11  112
 31  ω    -99.00 -74.00   0.50   80.00    --  -90.00 -65.00-160.11   50
 32  ω   -100.00 -75.00   0.50   80.00    --  -90.00 -62.00-136.68   50
 33  ω   -100.00 -75.00   0.50   80.00    --  -90.00 -63.00-129.57   50
 34  ω    -99.00 -74.00   0.50   80.00    --  -90.00 -64.00-174.90   50
 35  ω   -114.00 -76.00   0.50   80.00    --  -90.00 -67.00-108.07   76
 36  ω   -107.00 -75.00   0.50   80.00    --  -90.00 -63.00 169.05   64
 37  ω    -52.00 -23.00   0.50   80.00    --  -90.00  57.00 -90.00   58
 38  ω    -61.00 -22.00   0.50   80.00    --  -90.00  57.00  60.00   78
 39  ω    -65.00 -19.00   0.50   80.00    --  -90.00  57.00-120.00   92
 40  ω   -153.00-127.00   0.50   80.00    --  -90.00 -64.00-174.90   52
 41  ω   -161.00-110.00   0.50   80.00    --  -90.00 -19.00  30.00  102
 42  ω   -141.00-115.00   0.50   80.00    --  -90.00 -63.00-129.57   52
 43  ω   -103.00 -77.00   0.50   80.00    --  -90.00 -57.00-180.00   52
 44  ω   -101.00 -76.00   0.50   80.00    --  -90.00 -61.00-144.58   50
 45  ω   -150.00-124.00   0.50   80.00    --  -90.00 -61.00-155.97   52
 46  ω    112.00 169.00   0.50   80.00    --  111.50  37.00  60.00  114
 47  ω     80.00 109.00   0.50   80.00    --  111.50 -99.00 -30.00   58
 48  ω     45.00  76.00   0.50   80.00    --  111.50 -99.00 -30.00   62
 49  ω    120.00 146.00   0.50   80.00    --  111.50 125.00   0.00   52
 50  ω    150.00 175.00   0.50   80.00    --  111.50 125.00 -60.00   50
 51  ω     96.00 121.00   0.50   80.00    --  111.50 125.00 -60.00   50
 52  ω    109.00 178.00   0.50   80.00    --  111.50  37.00  90.00  138
 53  ω    113.00 172.00   0.50   80.00    --  111.50  19.00  30.00  118
 54  ω     90.00 115.00   0.50   80.00    --  111.50-125.00-150.00   50
 55  ω     48.00  75.00   0.50   80.00    --  111.50-125.00-150.00   54
;
_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      -0.0586073000
_diffrn_orient_matrix_UB_12      0.0450730000
_diffrn_orient_matrix_UB_13      -0.1067807000
_diffrn_orient_matrix_UB_21      0.0951684000
_diffrn_orient_matrix_UB_22      0.0385403000
_diffrn_orient_matrix_UB_23      -0.0212535000
_diffrn_orient_matrix_UB_31      0.0094161000
_diffrn_orient_matrix_UB_32      -0.1091915000
_diffrn_orient_matrix_UB_33      -0.0516328000
_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                3751
_reflns_number_total             4003
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_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         0.561
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+0.5265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10A), C6(H6A), C7(H7A), C8(H8A), C9(H9A)
2.c Boron cage BH refined with riding coordinates:
 C1'(H1'), C2'(H2'), C2(H2), B4'(H4'), B8'(H8'), B4(H4), B12'(H12'), B7'(H7'),
 B9(H9), B1(H1), B10(H10), B12(H12), B6(H6), B7(H7), B5(H5), B9'(H9'), B11(H11),
  B11'(H11'), B6'(H6'), B5'(H5'), B10'(H10')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co3 Co 0.29314(2) 0.80215(2) 0.64157(2) 0.01958(10) Uani 1 1 d . . . . .
N1 N 0.24270(10) 0.31862(11) 0.38845(11) 0.0241(3) Uani 1 1 d . . . . .
C1' C 0.42566(11) 0.73461(13) 0.71368(12) 0.0232(3) Uani 1 1 d . . . . .
H1' H 0.411108 0.647849 0.727321 0.028 Uiso 1 1 calc R U . . .
C1 C 0.20589(12) 0.67237(13) 0.56728(12) 0.0218(3) Uani 1 1 d . . . . .
C2' C 0.42009(11) 0.77787(13) 0.59814(12) 0.0226(3) Uani 1 1 d . . . . .
H2' H 0.401633 0.722703 0.528776 0.027 Uiso 1 1 calc R U . . .
C3 C 0.26722(11) 0.58830(13) 0.53006(12) 0.0236(3) Uani 1 1 d . . . . .
H3A H 0.325150 0.572453 0.589055 0.028 Uiso 1 1 calc R U . . .
H3B H 0.290819 0.621456 0.473957 0.028 Uiso 1 1 calc R U . . .
C4 C 0.21862(12) 0.48056(13) 0.48883(13) 0.0254(3) Uani 1 1 d . . . . .
H4A H 0.204377 0.439138 0.546463 0.030 Uiso 1 1 calc R U . . .
H4B H 0.156624 0.493558 0.434395 0.030 Uiso 1 1 calc R U . . .
C10 C 0.18650(13) 0.32633(16) 0.28880(14) 0.0303(4) Uani 1 1 d . . . . .
H10A H 0.176925 0.394521 0.254941 0.036 Uiso 1 1 calc R U . . .
C2 C 0.18279(13) 0.78860(13) 0.50494(13) 0.0252(4) Uani 1 1 d . . . . .
H2 H 0.214637 0.806475 0.438756 0.030 Uiso 1 1 calc R U . . .
C5 C 0.28873(12) 0.41768(13) 0.44291(13) 0.0274(4) Uani 1 1 d . . . . .
H5A H 0.310031 0.464150 0.392897 0.033 Uiso 1 1 calc R U . . .
H5B H 0.347105 0.397626 0.499738 0.033 Uiso 1 1 calc R U . . .
C6 C 0.25609(12) 0.22326(15) 0.43863(14) 0.0289(4) Uani 1 1 d . . . . .
H6A H 0.295472 0.219253 0.508931 0.035 Uiso 1 1 calc R U . . .
C7 C 0.21277(13) 0.13122(15) 0.38823(16) 0.0357(4) Uani 1 1 d . . . . .
H7A H 0.222123 0.063832 0.423597 0.043 Uiso 1 1 calc R U . . .
C8 C 0.15618(14) 0.13780(17) 0.28680(16) 0.0391(5) Uani 1 1 d . . . . .
H8A H 0.126004 0.074972 0.251355 0.047 Uiso 1 1 calc R U . . .
C9 C 0.14326(13) 0.23649(17) 0.23632(14) 0.0365(4) Uani 1 1 d . . . . .
H9A H 0.104685 0.241829 0.165779 0.044 Uiso 1 1 calc R U . . .
B4' B 0.39127(14) 0.82941(16) 0.78826(14) 0.0249(4) Uani 1 1 d . . . . .
H4' H 0.356494 0.813487 0.852567 0.030 Uiso 1 1 calc R U . . .
B8' B 0.36398(14) 0.94740(15) 0.70497(14) 0.0255(4) Uani 1 1 d . . . . .
H8' H 0.312197 1.012224 0.713612 0.031 Uiso 1 1 calc R U . . .
B4 B 0.20782(14) 0.69054(15) 0.69432(15) 0.0240(4) Uani 1 1 d . . . . .
H4 H 0.254037 0.641192 0.759992 0.029 Uiso 1 1 calc R U . . .
B12' B 0.47333(14) 0.98050(15) 0.67032(15) 0.0274(4) Uani 1 1 d . . . . .
H12' H 0.489625 1.066058 0.654064 0.033 Uiso 1 1 calc R U . . .
B7' B 0.38012(13) 0.90669(15) 0.58054(14) 0.0247(4) Uani 1 1 d . . . . .
H7' H 0.337152 0.942757 0.504590 0.030 Uiso 1 1 calc R U . . .
B9 B 0.08775(14) 0.72829(17) 0.69225(15) 0.0266(4) Uani 1 1 d . . . . .
H9 H 0.055689 0.706187 0.757294 0.032 Uiso 1 1 calc R U . . .
B1 B 0.18010(14) 0.82989(16) 0.71095(15) 0.0254(4) Uani 1 1 d . . . . .
H1 H 0.204969 0.874035 0.787157 0.031 Uiso 1 1 calc R U . . .
B10 B 0.01580(14) 0.73093(16) 0.55953(15) 0.0263(4) Uani 1 1 d . . . . .
H10 H -0.063937 0.712016 0.536856 0.032 Uiso 1 1 calc R U . . .
B12 B 0.06222(14) 0.85385(16) 0.62385(15) 0.0274(4) Uani 1 1 d . . . . .
H12 H 0.012701 0.915742 0.642950 0.033 Uiso 1 1 calc R U . . .
B6 B 0.09200(14) 0.69249(15) 0.48102(15) 0.0244(4) Uani 1 1 d . . . . .
H6 H 0.063965 0.648043 0.405356 0.029 Uiso 1 1 calc R U . . .
B7 B 0.16658(14) 0.89287(16) 0.58512(14) 0.0259(4) Uani 1 1 d . . . . .
H7 H 0.183346 0.979933 0.575849 0.031 Uiso 1 1 calc R U . . .
B5 B 0.10560(13) 0.62998(16) 0.60297(14) 0.0247(4) Uani 1 1 d . . . . .
H5 H 0.085771 0.543213 0.608444 0.030 Uiso 1 1 calc R U . . .
B9' B 0.48008(14) 0.93308(16) 0.79922(15) 0.0275(4) Uani 1 1 d . . . . .
H9' H 0.500959 0.986896 0.869506 0.033 Uiso 1 1 calc R U . . .
B11 B 0.06580(14) 0.83028(17) 0.49339(15) 0.0266(4) Uani 1 1 d . . . . .
H11 H 0.019779 0.876590 0.425223 0.032 Uiso 1 1 calc R U . . .
B11' B 0.50663(14) 0.87256(16) 0.60042(15) 0.0265(4) Uani 1 1 d . . . . .
H11' H 0.544104 0.885018 0.537744 0.032 Uiso 1 1 calc R U . . .
B6' B 0.53395(13) 0.75962(16) 0.68399(15) 0.0264(4) Uani 1 1 d . . . . .
H6' H 0.588363 0.697218 0.676767 0.032 Uiso 1 1 calc R U . . .
B5' B 0.51672(14) 0.79604(15) 0.80546(16) 0.0267(4) Uani 1 1 d . . . . .
H5' H 0.561150 0.757329 0.879355 0.032 Uiso 1 1 calc R U . . .
B10' B 0.56793(14) 0.89021(16) 0.73518(15) 0.0275(4) Uani 1 1 d . . . . .
H10' H 0.645872 0.916354 0.762838 0.033 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' 2.0499(16) . ?
Co3 C1 2.1067(16) . ?
Co3 C2' 2.0736(16) . ?
Co3 C2 2.0572(17) . ?
Co3 B4' 2.0914(18) . ?
Co3 B8' 2.1230(19) . ?
Co3 B4 2.0905(19) . ?
Co3 B7' 2.1085(19) . ?
Co3 B1 2.0998(19) . ?
Co3 B7 2.0854(19) . ?
N1 C10 1.350(2) . ?
N1 C5 1.484(2) . ?
N1 C6 1.345(2) . ?
C1' H1' 1.1200 . ?
C1' C2' 1.610(2) . ?
C1' B4' 1.697(2) . ?
C1' B6' 1.728(2) . ?
C1' B5' 1.698(2) . ?
C1 C3 1.530(2) . ?
C1 C2 1.650(2) . ?
C1 B4 1.698(2) . ?
C1 B6 1.730(2) . ?
C1 B5 1.713(2) . ?
C2' H2' 1.1200 . ?
C2' B7' 1.691(2) . ?
C2' B11' 1.700(2) . ?
C2' B6' 1.725(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.535(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.525(2) . ?
C10 H10A 0.9500 . ?
C10 C9 1.368(3) . ?
C2 H2 1.1200 . ?
C2 B6 1.725(2) . ?
C2 B7 1.732(2) . ?
C2 B11 1.716(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9500 . ?
C6 C7 1.380(3) . ?
C7 H7A 0.9500 . ?
C7 C8 1.370(3) . ?
C8 H8A 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9A 0.9500 . ?
B4' H4' 1.1200 . ?
B4' B8' 1.811(3) . ?
B4' B9' 1.784(3) . ?
B4' B5' 1.792(3) . ?
B8' H8' 1.1200 . ?
B8' B12' 1.796(3) . ?
B8' B7' 1.806(3) . ?
B8' B9' 1.790(3) . ?
B4 H4 1.1200 . ?
B4 B9 1.772(3) . ?
B4 B1 1.800(3) . ?
B4 B5 1.786(3) . ?
B12' H12' 1.1200 . ?
B12' B7' 1.777(3) . ?
B12' B9' 1.790(3) . ?
B12' B11' 1.769(3) . ?
B12' B10' 1.783(3) . ?
B7' H7' 1.1200 . ?
B7' B11' 1.804(3) . ?
B9 H9 1.1200 . ?
B9 B1 1.792(3) . ?
B9 B10 1.781(3) . ?
B9 B12 1.789(3) . ?
B9 B5 1.769(3) . ?
B1 H1 1.1200 . ?
B1 B12 1.785(3) . ?
B1 B7 1.809(3) . ?
B10 H10 1.1200 . ?
B10 B12 1.783(3) . ?
B10 B6 1.771(3) . ?
B10 B5 1.771(3) . ?
B10 B11 1.775(3) . ?
B12 H12 1.1200 . ?
B12 B7 1.775(3) . ?
B12 B11 1.775(3) . ?
B6 H6 1.1200 . ?
B6 B5 1.760(3) . ?
B6 B11 1.766(3) . ?
B7 H7 1.1200 . ?
B7 B11 1.787(3) . ?
B5 H5 1.1200 . ?
B9' H9' 1.1200 . ?
B9' B5' 1.773(3) . ?
B9' B10' 1.783(3) . ?
B11 H11 1.1200 . ?
B11' H11' 1.1200 . ?
B11' B6' 1.763(3) . ?
B11' B10' 1.778(3) . ?
B6' H6' 1.1200 . ?
B6' B5' 1.760(3) . ?
B6' B10' 1.771(3) . ?
B5' H5' 1.1200 . ?
B5' B10' 1.776(3) . ?
B10' H10' 1.1200 . ?

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 104.93(6) . . ?
C1' Co3 C2' 45.95(6) . . ?
C1' Co3 C2 139.72(7) . . ?
C1' Co3 B4' 48.36(7) . . ?
C1' Co3 B8' 83.31(7) . . ?
C1' Co3 B4 97.00(7) . . ?
C1' Co3 B7' 82.21(7) . . ?
C1' Co3 B1 125.80(7) . . ?
C1' Co3 B7 170.30(7) . . ?
C1 Co3 B8' 171.70(7) . . ?
C1 Co3 B7' 128.64(7) . . ?
C2' Co3 C1 102.02(6) . . ?
C2' Co3 B4' 82.61(7) . . ?
C2' Co3 B8' 82.88(7) . . ?
C2' Co3 B4 129.40(7) . . ?
C2' Co3 B7' 47.68(7) . . ?
C2' Co3 B1 170.40(7) . . ?
C2' Co3 B7 135.79(7) . . ?
C2 Co3 C1 46.67(6) . . ?
C2 Co3 C2' 104.93(7) . . ?
C2 Co3 B4' 171.75(7) . . ?
C2 Co3 B8' 125.79(7) . . ?
C2 Co3 B4 82.35(7) . . ?
C2 Co3 B7' 95.70(7) . . ?
C2 Co3 B1 84.67(7) . . ?
C2 Co3 B7 49.43(7) . . ?
B4' Co3 C1 135.89(7) . . ?
B4' Co3 B8' 50.91(7) . . ?
B4' Co3 B7' 86.89(7) . . ?
B4' Co3 B1 87.81(8) . . ?
B4 Co3 C1 47.73(7) . . ?
B4 Co3 B4' 95.53(8) . . ?
B4 Co3 B8' 133.36(7) . . ?
B4 Co3 B7' 175.99(7) . . ?
B4 Co3 B1 50.88(7) . . ?
B7' Co3 B8' 50.53(7) . . ?
B1 Co3 C1 84.48(7) . . ?
B1 Co3 B8' 91.53(7) . . ?
B1 Co3 B7' 132.57(7) . . ?
B7 Co3 C1 84.34(7) . . ?
B7 Co3 B4' 122.64(8) . . ?
B7 Co3 B8' 87.49(7) . . ?
B7 Co3 B4 87.10(8) . . ?
B7 Co3 B7' 94.30(7) . . ?
B7 Co3 B1 51.21(7) . . ?
C10 N1 C5 118.92(14) . . ?
C6 N1 C10 120.92(15) . . ?
C6 N1 C5 120.15(14) . . ?
Co3 C1' H1' 106.2 . . ?
C2' C1' Co3 67.80(8) . . ?
C2' C1' H1' 120.8 . . ?
C2' C1' B4' 112.48(13) . . ?
C2' C1' B6' 62.09(10) . . ?
C2' C1' B5' 111.25(13) . . ?
B4' C1' Co3 67.10(8) . . ?
B4' C1' H1' 118.3 . . ?
B4' C1' B6' 115.63(13) . . ?
B4' C1' B5' 63.72(11) . . ?
B6' C1' Co3 126.13(11) . . ?
B6' C1' H1' 115.3 . . ?
B5' C1' Co3 125.30(11) . . ?
B5' C1' H1' 117.0 . . ?
B5' C1' B6' 61.81(11) . . ?
C3 C1 Co3 110.76(10) . . ?
C3 C1 C2 119.01(13) . . ?
C3 C1 B4 124.06(13) . . ?
C3 C1 B6 113.67(13) . . ?
C3 C1 B5 118.64(13) . . ?
C2 C1 Co3 65.09(8) . . ?
C2 C1 B4 109.30(12) . . ?
C2 C1 B6 61.33(10) . . ?
C2 C1 B5 109.95(13) . . ?
B4 C1 Co3 65.64(8) . . ?
B4 C1 B6 113.20(13) . . ?
B4 C1 B5 63.16(10) . . ?
B6 C1 Co3 121.80(10) . . ?
B5 C1 Co3 122.44(11) . . ?
B5 C1 B6 61.47(10) . . ?
Co3 C2' H2' 107.1 . . ?
C1' C2' Co3 66.25(8) . . ?
C1' C2' H2' 121.4 . . ?
C1' C2' B7' 111.86(13) . . ?
C1' C2' B11' 111.73(13) . . ?
C1' C2' B6' 62.34(10) . . ?
B7' C2' Co3 67.24(8) . . ?
B7' C2' H2' 118.0 . . ?
B7' C2' B11' 64.29(11) . . ?
B7' C2' B6' 115.87(13) . . ?
B11' C2' Co3 125.70(11) . . ?
B11' C2' H2' 116.1 . . ?
B11' C2' B6' 61.99(11) . . ?
B6' C2' Co3 124.92(11) . . ?
B6' C2' H2' 115.4 . . ?
C1 C3 H3A 107.9 . . ?
C1 C3 H3B 107.9 . . ?
C1 C3 C4 117.74(13) . . ?
H3A C3 H3B 107.2 . . ?
C4 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.5 . . ?
C5 C4 C3 107.80(13) . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
N1 C10 H10A 119.8 . . ?
N1 C10 C9 120.36(17) . . ?
C9 C10 H10A 119.8 . . ?
Co3 C2 H2 107.4 . . ?
C1 C2 Co3 68.25(8) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 B6 61.63(10) . . ?
C1 C2 B7 112.61(13) . . ?
C1 C2 B11 111.24(13) . . ?
B6 C2 Co3 124.93(11) . . ?
B6 C2 H2 116.1 . . ?
B6 C2 B7 114.01(13) . . ?
B7 C2 Co3 66.13(8) . . ?
B7 C2 H2 119.3 . . ?
B11 C2 Co3 122.95(11) . . ?
B11 C2 H2 117.9 . . ?
B11 C2 B6 61.77(11) . . ?
B11 C2 B7 62.41(11) . . ?
N1 C5 C4 111.55(13) . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N1 C6 H6A 119.9 . . ?
N1 C6 C7 120.17(17) . . ?
C7 C6 H6A 119.9 . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 C6 119.48(18) . . ?
C8 C7 H7A 120.3 . . ?
C7 C8 H8A 120.2 . . ?
C7 C8 C9 119.59(17) . . ?
C9 C8 H8A 120.2 . . ?
C10 C9 C8 119.45(18) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
Co3 B4' H4' 111.1 . . ?
C1' B4' Co3 64.54(8) . . ?
C1' B4' H4' 125.9 . . ?
C1' B4' B8' 104.46(12) . . ?
C1' B4' B9' 103.41(13) . . ?
C1' B4' B5' 58.19(10) . . ?
B8' B4' Co3 65.45(8) . . ?
B8' B4' H4' 123.0 . . ?
B9' B4' Co3 118.08(12) . . ?
B9' B4' H4' 121.4 . . ?
B9' B4' B8' 59.71(11) . . ?
B9' B4' B5' 59.45(11) . . ?
B5' B4' Co3 118.05(12) . . ?
B5' B4' H4' 120.1 . . ?
B5' B4' B8' 107.62(13) . . ?
Co3 B8' H8' 113.2 . . ?
B4' B8' Co3 63.64(8) . . ?
B4' B8' H8' 123.6 . . ?
B12' B8' Co3 116.43(11) . . ?
B12' B8' B4' 106.66(13) . . ?
B12' B8' H8' 120.6 . . ?
B12' B8' B7' 59.12(10) . . ?
B7' B8' Co3 64.32(8) . . ?
B7' B8' B4' 105.94(13) . . ?
B7' B8' H8' 123.4 . . ?
B9' B8' Co3 116.21(11) . . ?
B9' B8' B4' 59.38(10) . . ?
B9' B8' H8' 120.7 . . ?
B9' B8' B12' 59.91(11) . . ?
B9' B8' B7' 106.58(13) . . ?
Co3 B4 H4 110.5 . . ?
C1 B4 Co3 66.64(8) . . ?
C1 B4 H4 123.2 . . ?
C1 B4 B9 105.74(13) . . ?
C1 B4 B1 107.84(13) . . ?
C1 B4 B5 58.83(10) . . ?
B9 B4 Co3 118.21(12) . . ?
B9 B4 H4 121.0 . . ?
B9 B4 B1 60.20(11) . . ?
B9 B4 B5 59.64(11) . . ?
B1 B4 Co3 64.83(8) . . ?
B1 B4 H4 122.1 . . ?
B5 B4 Co3 119.54(12) . . ?
B5 B4 H4 119.7 . . ?
B5 B4 B1 108.71(13) . . ?
B8' B12' H12' 120.6 . . ?
B7' B12' B8' 60.73(10) . . ?
B7' B12' H12' 121.0 . . ?
B7' B12' B9' 107.83(13) . . ?
B7' B12' B10' 109.20(13) . . ?
B9' B12' B8' 59.89(11) . . ?
B9' B12' H12' 122.5 . . ?
B11' B12' B8' 110.03(13) . . ?
B11' B12' H12' 121.0 . . ?
B11' B12' B7' 61.17(11) . . ?
B11' B12' B9' 107.73(13) . . ?
B11' B12' B10' 60.07(11) . . ?
B10' B12' B8' 109.24(13) . . ?
B10' B12' H12' 121.2 . . ?
B10' B12' B9' 59.86(10) . . ?
Co3 B7' H7' 111.0 . . ?
C2' B7' Co3 65.08(8) . . ?
C2' B7' B8' 105.15(13) . . ?
C2' B7' B12' 103.40(13) . . ?
C2' B7' H7' 125.6 . . ?
C2' B7' B11' 58.09(10) . . ?
B8' B7' Co3 65.15(8) . . ?
B8' B7' H7' 122.6 . . ?
B12' B7' Co3 118.03(11) . . ?
B12' B7' B8' 60.15(10) . . ?
B12' B7' H7' 121.5 . . ?
B12' B7' B11' 59.19(10) . . ?
B11' B7' Co3 118.26(11) . . ?
B11' B7' B8' 107.99(13) . . ?
B11' B7' H7' 120.2 . . ?
B4 B9 H9 121.7 . . ?
B4 B9 B1 60.68(10) . . ?
B4 B9 B10 108.11(13) . . ?
B4 B9 B12 107.33(13) . . ?
B1 B9 H9 120.6 . . ?
B10 B9 H9 121.6 . . ?
B10 B9 B1 109.00(14) . . ?
B10 B9 B12 59.94(11) . . ?
B12 B9 H9 122.5 . . ?
B12 B9 B1 59.82(11) . . ?
B5 B9 B4 60.59(11) . . ?
B5 B9 H9 121.1 . . ?
B5 B9 B1 109.86(13) . . ?
B5 B9 B10 59.86(11) . . ?
B5 B9 B12 107.75(13) . . ?
Co3 B1 H1 112.9 . . ?
B4 B1 Co3 64.29(9) . . ?
B4 B1 H1 123.7 . . ?
B4 B1 B7 105.74(13) . . ?
B9 B1 Co3 116.81(12) . . ?
B9 B1 B4 59.12(11) . . ?
B9 B1 H1 120.4 . . ?
B9 B1 B7 106.83(13) . . ?
B12 B1 Co3 116.40(11) . . ?
B12 B1 B4 106.27(14) . . ?
B12 B1 B9 60.02(11) . . ?
B12 B1 H1 120.8 . . ?
B12 B1 B7 59.19(10) . . ?
B7 B1 Co3 63.98(8) . . ?
B7 B1 H1 123.6 . . ?
B9 B10 H10 121.9 . . ?
B9 B10 B12 60.26(11) . . ?
B12 B10 H10 121.6 . . ?
B6 B10 B9 107.43(13) . . ?
B6 B10 H10 122.1 . . ?
B6 B10 B12 107.78(13) . . ?
B6 B10 B5 59.58(10) . . ?
B6 B10 B11 59.75(11) . . ?
B5 B10 B9 59.75(11) . . ?
B5 B10 H10 122.1 . . ?
B5 B10 B12 107.92(13) . . ?
B5 B10 B11 107.29(13) . . ?
B11 B10 B9 107.66(14) . . ?
B11 B10 H10 122.1 . . ?
B11 B10 B12 59.85(11) . . ?
B9 B12 H12 122.2 . . ?
B1 B12 B9 60.16(11) . . ?
B1 B12 H12 120.6 . . ?
B10 B12 B9 59.79(11) . . ?
B10 B12 B1 109.15(14) . . ?
B10 B12 H12 121.3 . . ?
B7 B12 B9 108.40(13) . . ?
B7 B12 B1 61.06(10) . . ?
B7 B12 B10 108.92(13) . . ?
B7 B12 H12 120.9 . . ?
B11 B12 B9 107.29(14) . . ?
B11 B12 B1 109.24(13) . . ?
B11 B12 B10 59.85(11) . . ?
B11 B12 H12 121.7 . . ?
B11 B12 B7 60.43(11) . . ?
C1 B6 B10 105.48(13) . . ?
C1 B6 H6 124.2 . . ?
C1 B6 B5 58.78(10) . . ?
C1 B6 B11 105.21(13) . . ?
C2 B6 C1 57.04(10) . . ?
C2 B6 B10 105.04(13) . . ?
C2 B6 H6 124.7 . . ?
C2 B6 B5 104.42(13) . . ?
C2 B6 B11 58.86(10) . . ?
B10 B6 H6 122.5 . . ?
B5 B6 B10 60.22(11) . . ?
B5 B6 H6 122.2 . . ?
B5 B6 B11 108.19(14) . . ?
B11 B6 B10 60.24(11) . . ?
B11 B6 H6 121.8 . . ?
Co3 B7 H7 111.6 . . ?
C2 B7 Co3 64.43(8) . . ?
C2 B7 B1 104.47(13) . . ?
C2 B7 B12 104.01(13) . . ?
C2 B7 H7 125.6 . . ?
C2 B7 B11 58.35(10) . . ?
B1 B7 Co3 64.80(8) . . ?
B1 B7 H7 123.2 . . ?
B12 B7 Co3 117.60(12) . . ?
B12 B7 B1 59.75(10) . . ?
B12 B7 H7 121.2 . . ?
B12 B7 B11 59.79(11) . . ?
B11 B7 Co3 117.80(12) . . ?
B11 B7 B1 107.69(13) . . ?
B11 B7 H7 120.0 . . ?
C1 B5 B4 58.01(10) . . ?
C1 B5 B9 105.21(13) . . ?
C1 B5 B10 106.21(13) . . ?
C1 B5 B6 59.75(10) . . ?
C1 B5 H5 124.0 . . ?
B4 B5 H5 122.2 . . ?
B9 B5 B4 59.77(11) . . ?
B9 B5 B10 60.39(11) . . ?
B9 B5 H5 122.1 . . ?
B10 B5 B4 107.88(13) . . ?
B10 B5 H5 121.8 . . ?
B6 B5 B4 107.62(13) . . ?
B6 B5 B9 108.43(13) . . ?
B6 B5 B10 60.20(10) . . ?
B6 B5 H5 121.2 . . ?
B4' B9' B8' 60.91(11) . . ?
B4' B9' B12' 108.07(13) . . ?
B4' B9' H9' 121.1 . . ?
B8' B9' B12' 60.20(10) . . ?
B8' B9' H9' 120.4 . . ?
B12' B9' H9' 122.4 . . ?
B5' B9' B4' 60.50(11) . . ?
B5' B9' B8' 109.41(13) . . ?
B5' B9' B12' 107.23(14) . . ?
B5' B9' H9' 121.7 . . ?
B5' B9' B10' 59.91(11) . . ?
B10' B9' B4' 109.01(13) . . ?
B10' B9' B8' 109.49(13) . . ?
B10' B9' B12' 59.86(11) . . ?
B10' B9' H9' 121.1 . . ?
C2 B11 B10 105.25(13) . . ?
C2 B11 B12 104.69(13) . . ?
C2 B11 B6 59.37(10) . . ?
C2 B11 B7 59.24(10) . . ?
C2 B11 H11 124.5 . . ?
B10 B11 B7 108.77(13) . . ?
B10 B11 H11 122.0 . . ?
B12 B11 B10 60.31(11) . . ?
B12 B11 B7 59.78(11) . . ?
B12 B11 H11 122.5 . . ?
B6 B11 B10 60.00(11) . . ?
B6 B11 B12 108.34(14) . . ?
B6 B11 B7 109.40(13) . . ?
B6 B11 H11 120.8 . . ?
B7 B11 H11 120.8 . . ?
C2' B11' B12' 103.38(13) . . ?
C2' B11' B7' 57.62(10) . . ?
C2' B11' H11' 125.3 . . ?
C2' B11' B6' 59.70(10) . . ?
C2' B11' B10' 104.82(13) . . ?
B12' B11' B7' 59.64(11) . . ?
B12' B11' H11' 122.8 . . ?
B12' B11' B10' 60.37(11) . . ?
B7' B11' H11' 121.7 . . ?
B6' B11' B12' 108.30(13) . . ?
B6' B11' B7' 108.45(13) . . ?
B6' B11' H11' 120.7 . . ?
B6' B11' B10' 60.03(11) . . ?
B10' B11' B7' 108.23(13) . . ?
B10' B11' H11' 122.0 . . ?
C1' B6' B11' 103.35(13) . . ?
C1' B6' H6' 125.7 . . ?
C1' B6' B5' 58.26(10) . . ?
C1' B6' B10' 104.10(13) . . ?
C2' B6' C1' 55.56(9) . . ?
C2' B6' B11' 58.31(10) . . ?
C2' B6' H6' 125.7 . . ?
C2' B6' B5' 103.18(13) . . ?
C2' B6' B10' 104.04(13) . . ?
B11' B6' H6' 122.1 . . ?
B11' B6' B10' 60.38(11) . . ?
B5' B6' B11' 108.21(14) . . ?
B5' B6' H6' 122.2 . . ?
B5' B6' B10' 60.37(11) . . ?
B10' B6' H6' 122.8 . . ?
C1' B5' B4' 58.09(10) . . ?
C1' B5' B9' 103.80(13) . . ?
C1' B5' B6' 59.94(10) . . ?
C1' B5' H5' 125.0 . . ?
C1' B5' B10' 105.18(13) . . ?
B4' B5' H5' 121.0 . . ?
B9' B5' B4' 60.05(11) . . ?
B9' B5' H5' 122.7 . . ?
B9' B5' B10' 60.32(11) . . ?
B6' B5' B4' 109.38(14) . . ?
B6' B5' B9' 108.52(14) . . ?
B6' B5' H5' 120.4 . . ?
B6' B5' B10' 60.13(11) . . ?
B10' B5' B4' 108.97(13) . . ?
B10' B5' H5' 121.9 . . ?
B12' B10' B9' 60.28(11) . . ?
B12' B10' H10' 121.9 . . ?
B9' B10' H10' 121.7 . . ?
B11' B10' B12' 59.56(11) . . ?
B11' B10' B9' 107.66(13) . . ?
B11' B10' H10' 122.3 . . ?
B6' B10' B12' 107.30(13) . . ?
B6' B10' B9' 107.57(14) . . ?
B6' B10' B11' 59.58(11) . . ?
B6' B10' B5' 59.50(11) . . ?
B6' B10' H10' 122.2 . . ?
B5' B10' B12' 107.44(14) . . ?
B5' B10' B9' 59.77(11) . . ?
B5' B10' B11' 106.89(13) . . ?
B5' B10' H10' 122.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co3 C1' C2' B7' 50.81(10) . . . . ?
Co3 C1' C2' B11' 120.73(12) . . . . ?
Co3 C1' C2' B6' 159.50(11) . . . . ?
Co3 C1' B4' B8' -53.27(10) . . . . ?
Co3 C1' B4' B9' -114.98(12) . . . . ?
Co3 C1' B4' B5' -155.27(11) . . . . ?
Co3 C1' B6' C2' -23.67(12) . . . . ?
Co3 C1' B6' B11' 11.51(18) . . . . ?
Co3 C1' B6' B5' 114.86(14) . . . . ?
Co3 C1' B6' B10' 73.86(16) . . . . ?
Co3 C1' B5' B4' 28.18(13) . . . . ?
Co3 C1' B5' B9' -12.48(19) . . . . ?
Co3 C1' B5' B6' -116.11(14) . . . . ?
Co3 C1' B5' B10' -74.99(16) . . . . ?
Co3 C1 C3 C4 171.12(11) . . . . ?
Co3 C1 C2 B6 -156.37(11) . . . . ?
Co3 C1 C2 B7 -50.35(11) . . . . ?
Co3 C1 C2 B11 -118.24(12) . . . . ?
Co3 C1 B4 B9 114.41(12) . . . . ?
Co3 C1 B4 B1 51.26(10) . . . . ?
Co3 C1 B4 B5 152.75(11) . . . . ?
Co3 C1 B6 C2 25.32(12) . . . . ?
Co3 C1 B6 B10 -72.81(15) . . . . ?
Co3 C1 B6 B5 -112.41(13) . . . . ?
Co3 C1 B6 B11 -10.09(17) . . . . ?
Co3 C1 B5 B4 -29.62(11) . . . . ?
Co3 C1 B5 B9 8.66(17) . . . . ?
Co3 C1 B5 B10 71.65(15) . . . . ?
Co3 C1 B5 B6 111.41(13) . . . . ?
Co3 C2' B7' B8' 52.71(10) . . . . ?
Co3 C2' B7' B12' 114.96(11) . . . . ?
Co3 C2' B7' B11' 154.74(11) . . . . ?
Co3 C2' B11' B12' 11.01(18) . . . . ?
Co3 C2' B11' B7' -28.99(12) . . . . ?
Co3 C2' B11' B6' 114.59(14) . . . . ?
Co3 C2' B11' B10' 73.44(16) . . . . ?
Co3 C2' B6' C1' 23.01(12) . . . . ?
Co3 C2' B6' B11' -115.77(14) . . . . ?
Co3 C2' B6' B5' -12.32(18) . . . . ?
Co3 C2' B6' B10' -74.63(16) . . . . ?
Co3 C2 B6 C1 -27.00(12) . . . . ?
Co3 C2 B6 B10 71.92(16) . . . . ?
Co3 C2 B6 B5 9.43(18) . . . . ?
Co3 C2 B6 B11 112.21(15) . . . . ?
Co3 C2 B7 B1 -52.35(10) . . . . ?
Co3 C2 B7 B12 -114.20(12) . . . . ?
Co3 C2 B7 B11 -154.46(11) . . . . ?
Co3 C2 B11 B10 -75.03(16) . . . . ?
Co3 C2 B11 B12 -12.37(18) . . . . ?
Co3 C2 B11 B6 -115.25(14) . . . . ?
Co3 C2 B11 B7 28.03(12) . . . . ?
Co3 B4' B8' B12' -111.73(12) . . . . ?
Co3 B4' B8' B7' -49.87(10) . . . . ?
Co3 B4' B8' B9' -150.00(11) . . . . ?
Co3 B4' B9' B8' 31.03(12) . . . . ?
Co3 B4' B9' B12' -7.72(18) . . . . ?
Co3 B4' B9' B5' -107.70(14) . . . . ?
Co3 B4' B9' B10' -71.22(16) . . . . ?
Co3 B4' B5' C1' -25.35(11) . . . . ?
Co3 B4' B5' B9' 107.74(14) . . . . ?
Co3 B4' B5' B6' 7.03(18) . . . . ?
Co3 B4' B5' B10' 71.09(16) . . . . ?
Co3 B8' B12' B7' 30.57(11) . . . . ?
Co3 B8' B12' B9' -106.38(13) . . . . ?
Co3 B8' B12' B11' -6.98(17) . . . . ?
Co3 B8' B12' B10' -71.18(15) . . . . ?
Co3 B8' B7' C2' -52.67(9) . . . . ?
Co3 B8' B7' B12' -149.65(11) . . . . ?
Co3 B8' B7' B11' -113.47(12) . . . . ?
Co3 B8' B9' B4' -29.96(11) . . . . ?
Co3 B8' B9' B12' 106.75(13) . . . . ?
Co3 B8' B9' B5' 7.53(18) . . . . ?
Co3 B8' B9' B10' 71.48(16) . . . . ?
Co3 B4 B9 B1 -30.29(11) . . . . ?
Co3 B4 B9 B10 71.78(16) . . . . ?
Co3 B4 B9 B12 8.52(18) . . . . ?
Co3 B4 B9 B5 109.52(14) . . . . ?
Co3 B4 B1 B9 150.58(11) . . . . ?
Co3 B4 B1 B12 111.93(12) . . . . ?
Co3 B4 B1 B7 50.10(10) . . . . ?
Co3 B4 B5 C1 28.89(11) . . . . ?
Co3 B4 B5 B9 -107.32(14) . . . . ?
Co3 B4 B5 B10 -69.40(15) . . . . ?
Co3 B4 B5 B6 -5.85(17) . . . . ?
Co3 B7' B11' C2' 26.07(11) . . . . ?
Co3 B7' B11' B12' -107.50(13) . . . . ?
Co3 B7' B11' B6' -6.65(17) . . . . ?
Co3 B7' B11' B10' -70.26(16) . . . . ?
Co3 B1 B12 B9 107.15(14) . . . . ?
Co3 B1 B12 B10 71.56(16) . . . . ?
Co3 B1 B12 B7 -29.99(12) . . . . ?
Co3 B1 B12 B11 7.80(18) . . . . ?
Co3 B1 B7 C2 52.13(10) . . . . ?
Co3 B1 B7 B12 150.12(12) . . . . ?
Co3 B1 B7 B11 113.01(12) . . . . ?
Co3 B7 B11 C2 -26.09(12) . . . . ?
Co3 B7 B11 B10 70.86(16) . . . . ?
Co3 B7 B11 B12 107.40(14) . . . . ?
Co3 B7 B11 B6 6.97(18) . . . . ?
N1 C10 C9 C8 1.1(3) . . . . ?
N1 C6 C7 C8 0.1(3) . . . . ?
C1' C2' B7' Co3 -50.29(10) . . . . ?
C1' C2' B7' B8' 2.42(16) . . . . ?
C1' C2' B7' B12' 64.67(15) . . . . ?
C1' C2' B7' B11' 104.45(14) . . . . ?
C1' C2' B11' B12' -64.67(16) . . . . ?
C1' C2' B11' B7' -104.66(14) . . . . ?
C1' C2' B11' B6' 38.92(13) . . . . ?
C1' C2' B11' B10' -2.23(17) . . . . ?
C1' C2' B6' B11' -138.79(14) . . . . ?
C1' C2' B6' B5' -35.34(12) . . . . ?
C1' C2' B6' B10' -97.64(14) . . . . ?
C1' B4' B8' Co3 52.71(10) . . . . ?
C1' B4' B8' B12' -59.02(15) . . . . ?
C1' B4' B8' B7' 2.84(16) . . . . ?
C1' B4' B8' B9' -97.28(14) . . . . ?
C1' B4' B9' B8' 99.09(13) . . . . ?
C1' B4' B9' B12' 60.34(16) . . . . ?
C1' B4' B9' B5' -39.64(12) . . . . ?
C1' B4' B9' B10' -3.16(17) . . . . ?
C1' B4' B5' B9' 133.09(14) . . . . ?
C1' B4' B5' B6' 32.38(12) . . . . ?
C1' B4' B5' B10' 96.44(14) . . . . ?
C1' B6' B5' B4' -31.68(12) . . . . ?
C1' B6' B5' B9' -95.56(14) . . . . ?
C1' B6' B5' B10' -132.94(13) . . . . ?
C1' B6' B10' B12' -60.49(16) . . . . ?
C1' B6' B10' B9' 3.02(17) . . . . ?
C1' B6' B10' B11' -97.53(13) . . . . ?
C1' B6' B10' B5' 39.93(12) . . . . ?
C1' B5' B10' B12' 59.15(16) . . . . ?
C1' B5' B10' B9' 97.46(14) . . . . ?
C1' B5' B10' B11' -3.49(17) . . . . ?
C1' B5' B10' B6' -41.03(12) . . . . ?
C1 C3 C4 C5 172.22(14) . . . . ?
C1 C2 B6 B10 98.93(14) . . . . ?
C1 C2 B6 B5 36.44(11) . . . . ?
C1 C2 B6 B11 139.21(13) . . . . ?
C1 C2 B7 Co3 51.45(11) . . . . ?
C1 C2 B7 B1 -0.91(17) . . . . ?
C1 C2 B7 B12 -62.75(16) . . . . ?
C1 C2 B7 B11 -103.01(15) . . . . ?
C1 C2 B11 B10 2.15(17) . . . . ?
C1 C2 B11 B12 64.80(16) . . . . ?
C1 C2 B11 B6 -38.07(12) . . . . ?
C1 C2 B11 B7 105.20(14) . . . . ?
C1 B4 B9 B1 -101.85(14) . . . . ?
C1 B4 B9 B10 0.22(17) . . . . ?
C1 B4 B9 B12 -63.04(16) . . . . ?
C1 B4 B9 B5 37.96(12) . . . . ?
C1 B4 B1 Co3 -52.30(10) . . . . ?
C1 B4 B1 B9 98.29(14) . . . . ?
C1 B4 B1 B12 59.64(16) . . . . ?
C1 B4 B1 B7 -2.19(17) . . . . ?
C1 B4 B5 B9 -136.22(14) . . . . ?
C1 B4 B5 B10 -98.30(13) . . . . ?
C1 B4 B5 B6 -34.75(12) . . . . ?
C1 B6 B5 B4 34.03(12) . . . . ?
C1 B6 B5 B9 97.22(14) . . . . ?
C1 B6 B5 B10 134.94(14) . . . . ?
C1 B6 B11 C2 34.61(11) . . . . ?
C1 B6 B11 B10 -99.39(14) . . . . ?
C1 B6 B11 B12 -61.95(16) . . . . ?
C1 B6 B11 B7 1.61(17) . . . . ?
C2' C1' B4' Co3 51.78(10) . . . . ?
C2' C1' B4' B8' -1.49(17) . . . . ?
C2' C1' B4' B9' -63.20(15) . . . . ?
C2' C1' B4' B5' -103.49(14) . . . . ?
C2' C1' B6' B11' 35.18(12) . . . . ?
C2' C1' B6' B5' 138.53(14) . . . . ?
C2' C1' B6' B10' 97.53(14) . . . . ?
C2' C1' B5' B4' 105.40(14) . . . . ?
C2' C1' B5' B9' 64.74(16) . . . . ?
C2' C1' B5' B6' -38.89(13) . . . . ?
C2' C1' B5' B10' 2.23(17) . . . . ?
C2' B7' B11' B12' -133.56(14) . . . . ?
C2' B7' B11' B6' -32.71(12) . . . . ?
C2' B7' B11' B10' -96.32(14) . . . . ?
C2' B11' B6' C1' -33.95(11) . . . . ?
C2' B11' B6' B5' -94.53(14) . . . . ?
C2' B11' B6' B10' -132.76(13) . . . . ?
C2' B11' B10' B12' -97.18(14) . . . . ?
C2' B11' B10' B9' -59.42(16) . . . . ?
C2' B11' B10' B6' 40.98(12) . . . . ?
C2' B11' B10' B5' 3.48(17) . . . . ?
C2' B6' B5' C1' 34.12(11) . . . . ?
C2' B6' B5' B4' 2.44(17) . . . . ?
C2' B6' B5' B9' -61.44(16) . . . . ?
C2' B6' B5' B10' -98.82(14) . . . . ?
C2' B6' B10' B12' -3.05(17) . . . . ?
C2' B6' B10' B9' 60.46(16) . . . . ?
C2' B6' B10' B11' -40.09(12) . . . . ?
C2' B6' B10' B5' 97.37(14) . . . . ?
C3 C1 C2 Co3 -100.91(13) . . . . ?
C3 C1 C2 B6 102.71(15) . . . . ?
C3 C1 C2 B7 -151.27(14) . . . . ?
C3 C1 C2 B11 140.84(14) . . . . ?
C3 C1 B4 Co3 99.41(14) . . . . ?
C3 C1 B4 B9 -146.18(15) . . . . ?
C3 C1 B4 B1 150.68(14) . . . . ?
C3 C1 B4 B5 -107.84(17) . . . . ?
C3 C1 B6 C2 -111.33(14) . . . . ?
C3 C1 B6 B10 150.54(13) . . . . ?
C3 C1 B6 B5 110.93(15) . . . . ?
C3 C1 B6 B11 -146.74(14) . . . . ?
C3 C1 B5 B4 116.03(15) . . . . ?
C3 C1 B5 B9 154.31(14) . . . . ?
C3 C1 B5 B10 -142.71(14) . . . . ?
C3 C1 B5 B6 -102.94(15) . . . . ?
C3 C4 C5 N1 -172.44(13) . . . . ?
C10 N1 C5 C4 83.07(18) . . . . ?
C10 N1 C6 C7 0.5(2) . . . . ?
C2 C1 C3 C4 -116.63(16) . . . . ?
C2 C1 B4 Co3 -49.56(10) . . . . ?
C2 C1 B4 B9 64.84(16) . . . . ?
C2 C1 B4 B1 1.70(17) . . . . ?
C2 C1 B4 B5 103.18(14) . . . . ?
C2 C1 B6 B10 -98.13(14) . . . . ?
C2 C1 B6 B5 -137.73(13) . . . . ?
C2 C1 B6 B11 -35.41(12) . . . . ?
C2 C1 B5 B4 -102.14(14) . . . . ?
C2 C1 B5 B9 -63.86(15) . . . . ?
C2 C1 B5 B10 -0.88(17) . . . . ?
C2 C1 B5 B6 38.89(12) . . . . ?
C2 B6 B5 C1 -35.64(11) . . . . ?
C2 B6 B5 B4 -1.61(16) . . . . ?
C2 B6 B5 B9 61.58(16) . . . . ?
C2 B6 B5 B10 99.30(14) . . . . ?
C2 B6 B11 B10 -134.00(14) . . . . ?
C2 B6 B11 B12 -96.56(14) . . . . ?
C2 B6 B11 B7 -33.01(12) . . . . ?
C2 B7 B11 B10 96.95(14) . . . . ?
C2 B7 B11 B12 133.49(14) . . . . ?
C2 B7 B11 B6 33.06(12) . . . . ?
C5 N1 C10 C9 179.81(16) . . . . ?
C5 N1 C6 C7 179.57(15) . . . . ?
C6 N1 C10 C9 -1.1(3) . . . . ?
C6 N1 C5 C4 -96.06(18) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
B4' C1' C2' Co3 -51.41(11) . . . . ?
B4' C1' C2' B7' -0.61(17) . . . . ?
B4' C1' C2' B11' 69.32(16) . . . . ?
B4' C1' C2' B6' 108.09(14) . . . . ?
B4' C1' B6' C2' -103.05(14) . . . . ?
B4' C1' B6' B11' -67.87(16) . . . . ?
B4' C1' B6' B5' 35.48(13) . . . . ?
B4' C1' B6' B10' -5.52(17) . . . . ?
B4' C1' B5' B9' -40.66(13) . . . . ?
B4' C1' B5' B6' -144.29(14) . . . . ?
B4' C1' B5' B10' -103.17(14) . . . . ?
B4' B8' B12' B7' 98.93(13) . . . . ?
B4' B8' B12' B9' -38.02(12) . . . . ?
B4' B8' B12' B11' 61.37(16) . . . . ?
B4' B8' B12' B10' -2.82(17) . . . . ?
B4' B8' B7' Co3 49.48(10) . . . . ?
B4' B8' B7' C2' -3.19(16) . . . . ?
B4' B8' B7' B12' -100.17(14) . . . . ?
B4' B8' B7' B11' -63.99(16) . . . . ?
B4' B8' B9' B12' 136.71(14) . . . . ?
B4' B8' B9' B5' 37.49(13) . . . . ?
B4' B8' B9' B10' 101.44(15) . . . . ?
B4' B9' B5' C1' 39.67(12) . . . . ?
B4' B9' B5' B6' 102.17(14) . . . . ?
B4' B9' B5' B10' 139.48(14) . . . . ?
B4' B9' B10' B12' 100.34(14) . . . . ?
B4' B9' B10' B11' 62.89(17) . . . . ?
B4' B9' B10' B6' 0.06(18) . . . . ?
B4' B9' B10' B5' -36.74(13) . . . . ?
B4' B5' B10' B12' -1.78(17) . . . . ?
B4' B5' B10' B9' 36.53(13) . . . . ?
B4' B5' B10' B11' -64.42(17) . . . . ?
B4' B5' B10' B6' -101.96(15) . . . . ?
B8' B4' B9' B12' -38.75(12) . . . . ?
B8' B4' B9' B5' -138.74(14) . . . . ?
B8' B4' B9' B10' -102.25(14) . . . . ?
B8' B4' B5' C1' -96.39(13) . . . . ?
B8' B4' B5' B9' 36.69(12) . . . . ?
B8' B4' B5' B6' -64.02(16) . . . . ?
B8' B4' B5' B10' 0.05(17) . . . . ?
B8' B12' B7' Co3 -31.30(11) . . . . ?
B8' B12' B7' C2' -99.96(13) . . . . ?
B8' B12' B7' B11' -139.18(14) . . . . ?
B8' B12' B9' B4' 39.07(13) . . . . ?
B8' B12' B9' B5' 102.90(14) . . . . ?
B8' B12' B9' B10' 141.00(14) . . . . ?
B8' B12' B11' C2' -1.61(17) . . . . ?
B8' B12' B11' B7' 37.37(12) . . . . ?
B8' B12' B11' B6' -63.74(17) . . . . ?
B8' B12' B11' B10' -101.23(14) . . . . ?
B8' B12' B10' B9' -35.21(12) . . . . ?
B8' B12' B10' B11' 102.57(14) . . . . ?
B8' B12' B10' B6' 65.52(16) . . . . ?
B8' B12' B10' B5' 2.87(17) . . . . ?
B8' B7' B11' C2' 96.98(14) . . . . ?
B8' B7' B11' B12' -36.59(12) . . . . ?
B8' B7' B11' B6' 64.26(16) . . . . ?
B8' B7' B11' B10' 0.65(17) . . . . ?
B8' B9' B5' C1' 2.01(18) . . . . ?
B8' B9' B5' B4' -37.67(13) . . . . ?
B8' B9' B5' B6' 64.51(17) . . . . ?
B8' B9' B5' B10' 101.81(14) . . . . ?
B8' B9' B10' B12' 35.40(13) . . . . ?
B8' B9' B10' B11' -2.04(18) . . . . ?
B8' B9' B10' B6' -64.88(17) . . . . ?
B8' B9' B10' B5' -101.67(15) . . . . ?
B4 C1 C3 C4 97.16(18) . . . . ?
B4 C1 C2 Co3 49.86(10) . . . . ?
B4 C1 C2 B6 -106.51(14) . . . . ?
B4 C1 C2 B7 -0.49(18) . . . . ?
B4 C1 C2 B11 -68.38(16) . . . . ?
B4 C1 B6 C2 100.11(14) . . . . ?
B4 C1 B6 B10 1.98(17) . . . . ?
B4 C1 B6 B5 -37.62(13) . . . . ?
B4 C1 B6 B11 64.70(16) . . . . ?
B4 C1 B5 B9 38.28(12) . . . . ?
B4 C1 B5 B10 101.27(14) . . . . ?
B4 C1 B5 B6 141.03(13) . . . . ?
B4 B9 B1 Co3 29.72(12) . . . . ?
B4 B9 B1 B12 136.20(14) . . . . ?
B4 B9 B1 B7 98.59(14) . . . . ?
B4 B9 B10 B12 -99.95(14) . . . . ?
B4 B9 B10 B6 0.96(18) . . . . ?
B4 B9 B10 B5 38.07(13) . . . . ?
B4 B9 B10 B11 -62.03(17) . . . . ?
B4 B9 B12 B1 -39.21(12) . . . . ?
B4 B9 B12 B10 101.28(14) . . . . ?
B4 B9 B12 B7 -0.36(18) . . . . ?
B4 B9 B12 B11 63.46(16) . . . . ?
B4 B9 B5 C1 -37.46(12) . . . . ?
B4 B9 B5 B10 -137.72(14) . . . . ?
B4 B9 B5 B6 -100.08(14) . . . . ?
B4 B1 B12 B9 38.23(12) . . . . ?
B4 B1 B12 B10 2.64(17) . . . . ?
B4 B1 B12 B7 -98.91(14) . . . . ?
B4 B1 B12 B11 -61.13(17) . . . . ?
B4 B1 B7 Co3 -50.28(10) . . . . ?
B4 B1 B7 C2 1.84(16) . . . . ?
B4 B1 B7 B12 99.84(14) . . . . ?
B4 B1 B7 B11 62.73(16) . . . . ?
B12' B8' B7' Co3 149.65(11) . . . . ?
B12' B8' B7' C2' 96.98(13) . . . . ?
B12' B8' B7' B11' 36.18(12) . . . . ?
B12' B8' B9' B4' -136.71(14) . . . . ?
B12' B8' B9' B5' -99.22(15) . . . . ?
B12' B8' B9' B10' -35.26(13) . . . . ?
B12' B7' B11' C2' 133.56(14) . . . . ?
B12' B7' B11' B6' 100.85(14) . . . . ?
B12' B7' B11' B10' 37.24(13) . . . . ?
B12' B9' B5' C1' -61.73(16) . . . . ?
B12' B9' B5' B4' -101.41(14) . . . . ?
B12' B9' B5' B6' 0.77(18) . . . . ?
B12' B9' B5' B10' 38.07(12) . . . . ?
B12' B9' B10' B11' -37.44(13) . . . . ?
B12' B9' B10' B6' -100.28(14) . . . . ?
B12' B9' B10' B5' -137.07(14) . . . . ?
B12' B11' B6' C1' 61.16(16) . . . . ?
B12' B11' B6' C2' 95.11(14) . . . . ?
B12' B11' B6' B5' 0.58(18) . . . . ?
B12' B11' B6' B10' -37.64(13) . . . . ?
B12' B11' B10' B9' 37.76(13) . . . . ?
B12' B11' B10' B6' 138.16(14) . . . . ?
B12' B11' B10' B5' 100.66(14) . . . . ?
B7' C2' B11' B12' 39.99(12) . . . . ?
B7' C2' B11' B6' 143.58(13) . . . . ?
B7' C2' B11' B10' 102.43(14) . . . . ?
B7' C2' B6' C1' 102.31(14) . . . . ?
B7' C2' B6' B11' -36.48(13) . . . . ?
B7' C2' B6' B5' 66.97(16) . . . . ?
B7' C2' B6' B10' 4.67(18) . . . . ?
B7' B8' B12' B9' -136.95(14) . . . . ?
B7' B8' B12' B11' -37.55(13) . . . . ?
B7' B8' B12' B10' -101.75(14) . . . . ?
B7' B8' B9' B4' -99.02(14) . . . . ?
B7' B8' B9' B12' 37.69(12) . . . . ?
B7' B8' B9' B5' -61.53(17) . . . . ?
B7' B8' B9' B10' 2.42(18) . . . . ?
B7' B12' B9' B4' 0.35(18) . . . . ?
B7' B12' B9' B8' -38.72(12) . . . . ?
B7' B12' B9' B5' 64.18(16) . . . . ?
B7' B12' B9' B10' 102.28(14) . . . . ?
B7' B12' B11' C2' -38.98(12) . . . . ?
B7' B12' B11' B6' -101.11(14) . . . . ?
B7' B12' B11' B10' -138.60(14) . . . . ?
B7' B12' B10' B9' -99.95(14) . . . . ?
B7' B12' B10' B11' 37.84(13) . . . . ?
B7' B12' B10' B6' 0.79(18) . . . . ?
B7' B12' B10' B5' -61.87(16) . . . . ?
B7' B11' B6' C1' -2.05(17) . . . . ?
B7' B11' B6' C2' 31.91(12) . . . . ?
B7' B11' B6' B5' -62.63(16) . . . . ?
B7' B11' B6' B10' -100.85(14) . . . . ?
B7' B11' B10' B12' -36.92(12) . . . . ?
B7' B11' B10' B9' 0.84(18) . . . . ?
B7' B11' B10' B6' 101.23(14) . . . . ?
B7' B11' B10' B5' 63.73(16) . . . . ?
B9 B4 B1 Co3 -150.58(11) . . . . ?
B9 B4 B1 B12 -38.65(12) . . . . ?
B9 B4 B1 B7 -100.48(14) . . . . ?
B9 B4 B5 C1 136.22(14) . . . . ?
B9 B4 B5 B10 37.92(12) . . . . ?
B9 B4 B5 B6 101.47(14) . . . . ?
B9 B1 B12 B10 -35.59(13) . . . . ?
B9 B1 B12 B7 -137.14(14) . . . . ?
B9 B1 B12 B11 -99.36(15) . . . . ?
B9 B1 B7 Co3 -112.13(12) . . . . ?
B9 B1 B7 C2 -60.00(16) . . . . ?
B9 B1 B7 B12 37.99(12) . . . . ?
B9 B1 B7 B11 0.88(17) . . . . ?
B9 B10 B12 B1 35.74(13) . . . . ?
B9 B10 B12 B7 100.75(14) . . . . ?
B9 B10 B12 B11 137.38(14) . . . . ?
B9 B10 B6 C1 -1.72(17) . . . . ?
B9 B10 B6 C2 -61.05(16) . . . . ?
B9 B10 B6 B5 37.19(13) . . . . ?
B9 B10 B6 B11 -100.66(15) . . . . ?
B9 B10 B5 C1 -98.57(14) . . . . ?
B9 B10 B5 B4 -37.64(12) . . . . ?
B9 B10 B5 B6 -138.12(14) . . . . ?
B9 B10 B11 C2 60.36(16) . . . . ?
B9 B10 B11 B12 -38.10(13) . . . . ?
B9 B10 B11 B6 100.27(14) . . . . ?
B9 B10 B11 B7 -1.78(18) . . . . ?
B9 B12 B7 Co3 -7.87(18) . . . . ?
B9 B12 B7 C2 60.33(16) . . . . ?
B9 B12 B7 B1 -38.44(12) . . . . ?
B9 B12 B7 B11 99.86(15) . . . . ?
B9 B12 B11 C2 -61.61(16) . . . . ?
B9 B12 B11 B10 37.80(12) . . . . ?
B9 B12 B11 B6 0.49(17) . . . . ?
B9 B12 B11 B7 -101.74(14) . . . . ?
B1 B4 B9 B10 102.07(15) . . . . ?
B1 B4 B9 B12 38.81(13) . . . . ?
B1 B4 B9 B5 139.81(14) . . . . ?
B1 B4 B5 C1 99.97(14) . . . . ?
B1 B4 B5 B9 -36.24(13) . . . . ?
B1 B4 B5 B10 1.68(17) . . . . ?
B1 B4 B5 B6 65.23(16) . . . . ?
B1 B9 B10 B12 -35.56(13) . . . . ?
B1 B9 B10 B6 65.34(17) . . . . ?
B1 B9 B10 B5 102.45(15) . . . . ?
B1 B9 B10 B11 2.35(18) . . . . ?
B1 B9 B12 B10 140.50(14) . . . . ?
B1 B9 B12 B7 38.85(12) . . . . ?
B1 B9 B12 B11 102.67(14) . . . . ?
B1 B9 B5 C1 -0.71(17) . . . . ?
B1 B9 B5 B4 36.74(13) . . . . ?
B1 B9 B5 B10 -100.98(15) . . . . ?
B1 B9 B5 B6 -63.34(17) . . . . ?
B1 B12 B7 Co3 30.58(12) . . . . ?
B1 B12 B7 C2 98.77(13) . . . . ?
B1 B12 B7 B11 138.31(14) . . . . ?
B1 B12 B11 C2 2.07(18) . . . . ?
B1 B12 B11 B10 101.48(15) . . . . ?
B1 B12 B11 B6 64.17(17) . . . . ?
B1 B12 B11 B7 -38.06(13) . . . . ?
B1 B7 B11 C2 -96.40(14) . . . . ?
B1 B7 B11 B10 0.55(17) . . . . ?
B1 B7 B11 B12 37.09(12) . . . . ?
B1 B7 B11 B6 -63.34(16) . . . . ?
B10 B9 B1 Co3 -70.86(16) . . . . ?
B10 B9 B1 B4 -100.58(15) . . . . ?
B10 B9 B1 B12 35.61(13) . . . . ?
B10 B9 B1 B7 -2.00(18) . . . . ?
B10 B9 B12 B1 -140.50(14) . . . . ?
B10 B9 B12 B7 -101.65(14) . . . . ?
B10 B9 B12 B11 -37.82(12) . . . . ?
B10 B9 B5 C1 100.26(13) . . . . ?
B10 B9 B5 B4 137.72(14) . . . . ?
B10 B9 B5 B6 37.64(13) . . . . ?
B10 B12 B7 Co3 -71.35(16) . . . . ?
B10 B12 B7 C2 -3.15(17) . . . . ?
B10 B12 B7 B1 -101.93(14) . . . . ?
B10 B12 B7 B11 36.38(13) . . . . ?
B10 B12 B11 C2 -99.41(14) . . . . ?
B10 B12 B11 B6 -37.31(13) . . . . ?
B10 B12 B11 B7 -139.54(14) . . . . ?
B10 B6 B5 C1 -134.94(14) . . . . ?
B10 B6 B5 B4 -100.91(14) . . . . ?
B10 B6 B5 B9 -37.72(13) . . . . ?
B10 B6 B11 C2 134.00(14) . . . . ?
B10 B6 B11 B12 37.44(13) . . . . ?
B10 B6 B11 B7 100.99(14) . . . . ?
B12 B9 B1 Co3 -106.48(13) . . . . ?
B12 B9 B1 B4 -136.20(14) . . . . ?
B12 B9 B1 B7 -37.61(12) . . . . ?
B12 B9 B10 B6 100.90(14) . . . . ?
B12 B9 B10 B5 138.02(14) . . . . ?
B12 B9 B10 B11 37.91(13) . . . . ?
B12 B9 B5 C1 62.83(16) . . . . ?
B12 B9 B5 B4 100.28(14) . . . . ?
B12 B9 B5 B10 -37.44(13) . . . . ?
B12 B9 B5 B6 0.20(17) . . . . ?
B12 B1 B7 Co3 -150.12(12) . . . . ?
B12 B1 B7 C2 -97.99(14) . . . . ?
B12 B1 B7 B11 -37.11(13) . . . . ?
B12 B10 B6 C1 61.84(16) . . . . ?
B12 B10 B6 C2 2.51(17) . . . . ?
B12 B10 B6 B5 100.75(14) . . . . ?
B12 B10 B6 B11 -37.10(13) . . . . ?
B12 B10 B5 C1 -60.95(16) . . . . ?
B12 B10 B5 B4 -0.02(17) . . . . ?
B12 B10 B5 B9 37.62(13) . . . . ?
B12 B10 B5 B6 -100.50(14) . . . . ?
B12 B10 B11 C2 98.46(14) . . . . ?
B12 B10 B11 B6 138.37(14) . . . . ?
B12 B10 B11 B7 36.32(13) . . . . ?
B12 B7 B11 C2 -133.49(14) . . . . ?
B12 B7 B11 B10 -36.54(13) . . . . ?
B12 B7 B11 B6 -100.43(15) . . . . ?
B6 C1 C3 C4 -47.48(19) . . . . ?
B6 C1 C2 Co3 156.37(11) . . . . ?
B6 C1 C2 B7 106.02(15) . . . . ?
B6 C1 C2 B11 38.13(13) . . . . ?
B6 C1 B4 Co3 -115.80(12) . . . . ?
B6 C1 B4 B9 -1.39(17) . . . . ?
B6 C1 B4 B1 -64.54(16) . . . . ?
B6 C1 B4 B5 36.95(13) . . . . ?
B6 C1 B5 B4 -141.03(13) . . . . ?
B6 C1 B5 B9 -102.75(14) . . . . ?
B6 C1 B5 B10 -39.77(12) . . . . ?
B6 C2 B7 Co3 119.24(13) . . . . ?
B6 C2 B7 B1 66.88(16) . . . . ?
B6 C2 B7 B12 5.04(17) . . . . ?
B6 C2 B7 B11 -35.22(13) . . . . ?
B6 C2 B11 B10 40.22(13) . . . . ?
B6 C2 B11 B12 102.88(14) . . . . ?
B6 C2 B11 B7 143.28(14) . . . . ?
B6 B10 B12 B9 -100.32(14) . . . . ?
B6 B10 B12 B1 -64.58(16) . . . . ?
B6 B10 B12 B7 0.43(18) . . . . ?
B6 B10 B12 B11 37.06(12) . . . . ?
B6 B10 B5 C1 39.55(12) . . . . ?
B6 B10 B5 B4 100.47(14) . . . . ?
B6 B10 B5 B9 138.12(14) . . . . ?
B6 B10 B11 C2 -39.91(12) . . . . ?
B6 B10 B11 B12 -138.37(14) . . . . ?
B6 B10 B11 B7 -102.05(14) . . . . ?
B7 C2 B6 C1 -103.75(14) . . . . ?
B7 C2 B6 B10 -4.83(17) . . . . ?
B7 C2 B6 B5 -67.32(16) . . . . ?
B7 C2 B6 B11 35.46(13) . . . . ?
B7 C2 B11 B10 -103.06(14) . . . . ?
B7 C2 B11 B12 -40.40(12) . . . . ?
B7 C2 B11 B6 -143.28(14) . . . . ?
B7 B1 B12 B9 137.14(14) . . . . ?
B7 B1 B12 B10 101.55(14) . . . . ?
B7 B1 B12 B11 37.79(13) . . . . ?
B7 B12 B11 C2 40.13(12) . . . . ?
B7 B12 B11 B10 139.54(14) . . . . ?
B7 B12 B11 B6 102.23(14) . . . . ?
B5 C1 C3 C4 21.7(2) . . . . ?
B5 C1 C2 Co3 117.42(11) . . . . ?
B5 C1 C2 B6 -38.95(12) . . . . ?
B5 C1 C2 B7 67.07(16) . . . . ?
B5 C1 C2 B11 -0.82(17) . . . . ?
B5 C1 B4 Co3 -152.75(11) . . . . ?
B5 C1 B4 B9 -38.34(12) . . . . ?
B5 C1 B4 B1 -101.49(14) . . . . ?
B5 C1 B6 C2 137.73(13) . . . . ?
B5 C1 B6 B10 39.60(13) . . . . ?
B5 C1 B6 B11 102.32(14) . . . . ?
B5 B4 B9 B1 -139.81(14) . . . . ?
B5 B4 B9 B10 -37.74(13) . . . . ?
B5 B4 B9 B12 -101.00(14) . . . . ?
B5 B4 B1 Co3 -114.58(12) . . . . ?
B5 B4 B1 B9 36.00(12) . . . . ?
B5 B4 B1 B12 -2.65(17) . . . . ?
B5 B4 B1 B7 -64.48(16) . . . . ?
B5 B9 B1 Co3 -6.98(18) . . . . ?
B5 B9 B1 B4 -36.71(13) . . . . ?
B5 B9 B1 B12 99.49(15) . . . . ?
B5 B9 B1 B7 61.88(17) . . . . ?
B5 B9 B10 B12 -138.02(14) . . . . ?
B5 B9 B10 B6 -37.11(12) . . . . ?
B5 B9 B10 B11 -100.10(14) . . . . ?
B5 B9 B12 B1 -103.09(14) . . . . ?
B5 B9 B12 B10 37.40(12) . . . . ?
B5 B9 B12 B7 -64.24(16) . . . . ?
B5 B9 B12 B11 -0.42(17) . . . . ?
B5 B10 B12 B9 -37.40(12) . . . . ?
B5 B10 B12 B1 -1.66(17) . . . . ?
B5 B10 B12 B7 63.35(16) . . . . ?
B5 B10 B12 B11 99.98(14) . . . . ?
B5 B10 B6 C1 -38.91(12) . . . . ?
B5 B10 B6 C2 -98.24(14) . . . . ?
B5 B10 B6 B11 -137.85(14) . . . . ?
B5 B10 B11 C2 -2.60(17) . . . . ?
B5 B10 B11 B12 -101.06(14) . . . . ?
B5 B10 B11 B6 37.31(13) . . . . ?
B5 B10 B11 B7 -64.75(17) . . . . ?
B5 B6 B11 C2 96.19(14) . . . . ?
B5 B6 B11 B10 -37.81(12) . . . . ?
B5 B6 B11 B12 -0.37(17) . . . . ?
B5 B6 B11 B7 63.18(17) . . . . ?
B9' B4' B8' Co3 150.00(11) . . . . ?
B9' B4' B8' B12' 38.27(12) . . . . ?
B9' B4' B8' B7' 100.13(14) . . . . ?
B9' B4' B5' C1' -133.09(14) . . . . ?
B9' B4' B5' B6' -100.71(15) . . . . ?
B9' B4' B5' B10' -36.65(12) . . . . ?
B9' B8' B12' B7' 136.95(14) . . . . ?
B9' B8' B12' B11' 99.40(14) . . . . ?
B9' B8' B12' B10' 35.20(12) . . . . ?
B9' B8' B7' Co3 111.60(12) . . . . ?
B9' B8' B7' C2' 58.93(15) . . . . ?
B9' B8' B7' B12' -38.05(12) . . . . ?
B9' B8' B7' B11' -1.87(17) . . . . ?
B9' B12' B7' Co3 7.04(17) . . . . ?
B9' B12' B7' C2' -61.62(15) . . . . ?
B9' B12' B7' B8' 38.34(12) . . . . ?
B9' B12' B7' B11' -100.84(14) . . . . ?
B9' B12' B11' C2' 62.03(16) . . . . ?
B9' B12' B11' B7' 101.01(14) . . . . ?
B9' B12' B11' B6' -0.10(17) . . . . ?
B9' B12' B11' B10' -37.59(13) . . . . ?
B9' B12' B10' B11' 137.78(14) . . . . ?
B9' B12' B10' B6' 100.73(15) . . . . ?
B9' B12' B10' B5' 38.08(12) . . . . ?
B9' B5' B10' B12' -38.31(12) . . . . ?
B9' B5' B10' B11' -100.95(14) . . . . ?
B9' B5' B10' B6' -138.49(14) . . . . ?
B11 C2 B6 C1 -139.21(13) . . . . ?
B11 C2 B6 B10 -40.29(12) . . . . ?
B11 C2 B6 B5 -102.78(14) . . . . ?
B11 C2 B7 Co3 154.46(11) . . . . ?
B11 C2 B7 B1 102.10(14) . . . . ?
B11 C2 B7 B12 40.26(12) . . . . ?
B11 B10 B12 B9 -137.38(14) . . . . ?
B11 B10 B12 B1 -101.64(14) . . . . ?
B11 B10 B12 B7 -36.63(13) . . . . ?
B11 B10 B6 C1 98.94(13) . . . . ?
B11 B10 B6 C2 39.61(12) . . . . ?
B11 B10 B6 B5 137.85(14) . . . . ?
B11 B10 B5 C1 2.16(17) . . . . ?
B11 B10 B5 B4 63.09(16) . . . . ?
B11 B10 B5 B9 100.73(14) . . . . ?
B11 B10 B5 B6 -37.38(12) . . . . ?
B11 B12 B7 Co3 -107.73(14) . . . . ?
B11 B12 B7 C2 -39.53(12) . . . . ?
B11 B12 B7 B1 -138.31(14) . . . . ?
B11 B6 B5 C1 -97.12(14) . . . . ?
B11 B6 B5 B4 -63.09(16) . . . . ?
B11 B6 B5 B9 0.11(17) . . . . ?
B11 B6 B5 B10 37.82(13) . . . . ?
B11' C2' B7' Co3 -154.74(11) . . . . ?
B11' C2' B7' B8' -102.02(13) . . . . ?
B11' C2' B7' B12' -39.78(12) . . . . ?
B11' C2' B6' C1' 138.79(14) . . . . ?
B11' C2' B6' B5' 103.45(14) . . . . ?
B11' C2' B6' B10' 41.15(12) . . . . ?
B11' B12' B7' Co3 107.88(13) . . . . ?
B11' B12' B7' C2' 39.22(12) . . . . ?
B11' B12' B7' B8' 139.18(14) . . . . ?
B11' B12' B9' B4' -64.24(16) . . . . ?
B11' B12' B9' B8' -103.31(14) . . . . ?
B11' B12' B9' B5' -0.41(17) . . . . ?
B11' B12' B9' B10' 37.69(13) . . . . ?
B11' B12' B10' B9' -137.78(14) . . . . ?
B11' B12' B10' B6' -37.05(13) . . . . ?
B11' B12' B10' B5' -99.70(14) . . . . ?
B11' B6' B5' C1' 94.72(14) . . . . ?
B11' B6' B5' B4' 63.03(16) . . . . ?
B11' B6' B5' B9' -0.84(18) . . . . ?
B11' B6' B5' B10' -38.23(13) . . . . ?
B11' B6' B10' B12' 37.04(13) . . . . ?
B11' B6' B10' B9' 100.55(14) . . . . ?
B11' B6' B10' B5' 137.46(14) . . . . ?
B6' C1' C2' Co3 -159.50(11) . . . . ?
B6' C1' C2' B7' -108.69(14) . . . . ?
B6' C1' C2' B11' -38.77(13) . . . . ?
B6' C1' B4' Co3 120.48(12) . . . . ?
B6' C1' B4' B8' 67.21(16) . . . . ?
B6' C1' B4' B9' 5.50(17) . . . . ?
B6' C1' B4' B5' -34.79(13) . . . . ?
B6' C1' B5' B4' 144.29(14) . . . . ?
B6' C1' B5' B9' 103.63(15) . . . . ?
B6' C1' B5' B10' 41.13(12) . . . . ?
B6' C2' B7' Co3 -119.11(12) . . . . ?
B6' C2' B7' B8' -66.40(16) . . . . ?
B6' C2' B7' B12' -4.15(17) . . . . ?
B6' C2' B7' B11' 35.63(13) . . . . ?
B6' C2' B11' B12' -103.58(14) . . . . ?
B6' C2' B11' B7' -143.58(13) . . . . ?
B6' C2' B11' B10' -41.15(12) . . . . ?
B6' B11' B10' B12' -138.16(14) . . . . ?
B6' B11' B10' B9' -100.40(15) . . . . ?
B6' B11' B10' B5' -37.50(13) . . . . ?
B6' B5' B10' B12' 100.18(14) . . . . ?
B6' B5' B10' B9' 138.49(14) . . . . ?
B6' B5' B10' B11' 37.54(13) . . . . ?
B5' C1' C2' Co3 -120.73(12) . . . . ?
B5' C1' C2' B7' -69.92(16) . . . . ?
B5' C1' C2' B11' 0.00(18) . . . . ?
B5' C1' C2' B6' 38.77(13) . . . . ?
B5' C1' B4' Co3 155.27(11) . . . . ?
B5' C1' B4' B8' 101.99(14) . . . . ?
B5' C1' B4' B9' 40.28(12) . . . . ?
B5' C1' B6' C2' -138.53(14) . . . . ?
B5' C1' B6' B11' -103.35(14) . . . . ?
B5' C1' B6' B10' -41.00(12) . . . . ?
B5' B4' B8' Co3 113.42(12) . . . . ?
B5' B4' B8' B12' 1.69(16) . . . . ?
B5' B4' B8' B7' 63.55(15) . . . . ?
B5' B4' B8' B9' -36.58(12) . . . . ?
B5' B4' B9' B8' 138.74(14) . . . . ?
B5' B4' B9' B12' 99.99(15) . . . . ?
B5' B4' B9' B10' 36.48(13) . . . . ?
B5' B9' B10' B12' 137.07(14) . . . . ?
B5' B9' B10' B11' 99.63(14) . . . . ?
B5' B9' B10' B6' 36.79(13) . . . . ?
B5' B6' B10' B12' -100.42(15) . . . . ?
B5' B6' B10' B9' -36.91(13) . . . . ?
B5' B6' B10' B11' -137.46(14) . . . . ?
B10' B12' B7' Co3 70.52(16) . . . . ?
B10' B12' B7' C2' 1.86(17) . . . . ?
B10' B12' B7' B8' 101.82(14) . . . . ?
B10' B12' B7' B11' -37.36(12) . . . . ?
B10' B12' B9' B4' -101.93(14) . . . . ?
B10' B12' B9' B8' -141.00(14) . . . . ?
B10' B12' B9' B5' -38.10(12) . . . . ?
B10' B12' B11' C2' 99.63(14) . . . . ?
B10' B12' B11' B7' 138.60(14) . . . . ?
B10' B12' B11' B6' 37.50(13) . . . . ?
B10' B9' B5' C1' -99.81(14) . . . . ?
B10' B9' B5' B4' -139.48(14) . . . . ?
B10' B9' B5' B6' -37.30(13) . . . . ?
B10' B11' B6' C1' 98.80(14) . . . . ?
B10' B11' B6' C2' 132.76(13) . . . . ?
B10' B11' B6' B5' 38.22(13) . . . . ?
B10' B6' B5' C1' 132.94(14) . . . . ?
B10' B6' B5' B4' 101.26(14) . . . . ?
B10' B6' B5' B9' 37.39(13) . . . . ?

_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 1.955
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# 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_q2-39-3_10_cu_100-gg
_database_code_depnum_ccdc_archive 'CCDC 2246097'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Czech Academy of Science
Czech Republic
;
_audit_update_record             
;
2023-03-03 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-01
_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         'C10 H36 B18 Co N'
_chemical_formula_sum            'C10 H36 B18 Co N'
_chemical_formula_weight         423.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H36 N B18'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7657(3)
_cell_length_b                   11.6644(2)
_cell_length_c                   14.2364(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.582(2)
_cell_angle_gamma                90
_cell_volume                     2278.61(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10536
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4000
_cell_measurement_theta_min      3.2150
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.622
_exptl_absorpt_coefficient_mu    5.836
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
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    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0205
-7 -2 5 0.0404
1 -5 7 0.0222
-9 -1 -1 0.0425
5 -4 6 0.0276
0 -6 -6 0.0150
-6 -6 0 0.0300
7 4 -4 0.0377
0 -8 0 0.0161
0 4 8 0.0221
0 7 3 0.0160
-3 6 5 0.0212
0 7 -4 0.0171
-8 4 -1 0.0350
1 2 -9 0.0178
9 -2 -1 0.0442

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
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
-0.0057 1.0007 1.0003 -0.0451 -0.1620 -0.0312
-7.3274 -2.0948 5.2207 -0.0645 -0.2796 0.9579
0.7835 -5.1310 6.6672 -0.8399 0.2008 0.5043
-8.7800 -0.5688 -0.8279 0.6166 -0.1502 0.7728
5.2675 -3.6337 5.5544 -0.9720 0.2339 -0.0239
0.1345 -6.0130 -5.6024 0.2291 0.9541 0.1931
-5.6914 -5.8327 0.2808 0.1037 0.4394 0.8923
7.2082 3.6347 -3.7694 0.0099 0.0319 -0.9994
-0.1208 -7.5661 0.2669 -0.3270 0.7875 0.5223
0.0383 3.9278 7.8717 -0.5228 -0.8524 0.0092
0.0188 7.2553 2.6199 0.0707 -0.9170 -0.3925
-3.4182 6.0574 4.5318 0.0781 -0.9956 0.0524
-0.0982 6.7674 -4.1254 0.6427 -0.4956 -0.5843
-7.7230 3.5848 -0.9153 0.7269 -0.5569 0.4020
1.1604 2.3009 -8.7959 0.7820 0.2751 -0.5593
8.6765 -1.7590 -1.1876 -0.5311 0.5065 -0.6792

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20741
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.221
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  19.00   0.50   25.00    --  -49.54  81.00  -7.00  180
  2  ω    -18.00  37.00   0.50   25.00    --   49.54 -81.00-129.00  110
  3  ω   -111.00 -85.00   0.50  100.00    --  -90.00  81.00  -7.00   52
  4  ω    -59.00 -27.00   0.50  100.00    --  -90.00  81.00  -7.00   64
  5  ω   -153.00-127.00   0.50  100.00    --  -90.00 -81.00-129.00   52
  6  ω     37.00  98.00   0.50  100.00    --  107.40 -81.00-129.00  122
  7  ω    -41.00  23.00   0.50   25.00    --  -49.54  37.00 120.00  128
  8  ω    -22.00  24.00   0.50   25.00    --  -49.54  19.00 -30.00   92
  9  ω   -118.00 -91.00   0.50   25.00    --  -49.54 -77.00-120.00   54
 10  ω   -110.00 -80.00   0.50   25.00    --  -49.54-125.00  30.00   60
 11  ω    -22.00  23.00   0.50   25.00    --   49.54 -19.00 -60.00   90
 12  ω   -160.00 -83.00   0.50  100.00    --  -90.00 -37.00 120.00  154
 13  ω    -60.00 -21.00   0.50  100.00    --  -90.00  57.00 -60.00   78
 14  ω   -160.00 -91.00   0.50  100.00    --  -90.00 -99.00 -90.00  138
 15  ω    -66.00 -24.00   0.50  100.00    --  -90.00  57.00-180.00   84
 16  ω   -160.00 -83.00   0.50  100.00    --  -90.00 -37.00 150.00  154
 17  ω   -157.00 -82.00   0.50  100.00    --  -90.00 -19.00-120.00  150
 18  ω   -161.00 -89.00   0.50  100.00    --  -90.00 -77.00 120.00  144
 19  ω    101.00 176.00   0.50  100.00    --  107.40  37.00   0.00  150
 20  ω     39.00 111.00   0.50  100.00    --  107.40-125.00   0.00  144
 21  ω     38.00 105.00   0.50  100.00    --  107.40 -99.00-120.00  134
 22  ω     40.00 112.00   0.50  100.00    --  107.40-125.00  30.00  144
 23  ω     96.00 178.00   0.50  100.00    --  107.40  57.00  30.00  164
 24  ω     38.00  64.00   0.50  100.00    --  107.40 -57.00  90.00   52
 25  ω     36.00  66.00   0.50  100.00    --  107.40 -57.00  60.00   60
 26  ω    104.00 177.00   0.50  100.00    --  107.40  19.00 -60.00  146
 27  ω    136.00 162.00   0.50  100.00    --  107.40  81.00  -7.00   52
;
_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      -0.0647224000
_diffrn_orient_matrix_UB_12      0.0411995000
_diffrn_orient_matrix_UB_13      -0.0866603000
_diffrn_orient_matrix_UB_21      0.0292212000
_diffrn_orient_matrix_UB_22      -0.1065049000
_diffrn_orient_matrix_UB_23      -0.0552842000
_diffrn_orient_matrix_UB_31      -0.0869943000
_diffrn_orient_matrix_UB_32      -0.0664227000
_diffrn_orient_matrix_UB_33      0.0347383000
_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                3554
_reflns_number_total             4007
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_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         0.824
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4007
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.067
_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)+(0.0733P)²+1.4047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1257
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C)
2.c Boron cage BH refined with riding coordinates:
 C1'(H1'), C2'(H2'), B4(H4), C2(H2), B7'(H7'), B6(H6), B8'(H8'), B4'(H4'),
 B7(H7), B8(H8), B5(H5), B11(H11), B5'(H5'), B12'(H12'), B6'(H6'), B12(H12),
 B10(H10), B11'(H11'), B9'(H9'), B9(H9), B10'(H10')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co3 Co 0.26656(3) 0.78538(3) 0.76849(3) 0.02285(15) Uani 1 1 d . . . . .
N1 N 0.22888(16) 0.29452(16) 0.50041(16) 0.0260(5) Uani 1 1 d . . . . .
C1 C 0.19805(18) 0.6270(2) 0.73619(17) 0.0234(5) Uani 1 1 d . . . . .
C3 C 0.25241(19) 0.5585(2) 0.66499(18) 0.0261(5) Uani 1 1 d . . . . .
H3A H 0.311211 0.524789 0.698857 0.031 Uiso 1 1 calc R U . . .
H3B H 0.274917 0.612948 0.617977 0.031 Uiso 1 1 calc R U . . .
C4 C 0.19628(19) 0.4617(2) 0.61152(19) 0.0281(6) Uani 1 1 d . . . . .
H4A H 0.165720 0.410639 0.656242 0.034 Uiso 1 1 calc R U . . .
H4B H 0.144391 0.493951 0.567045 0.034 Uiso 1 1 calc R U . . .
C1' C 0.40307(19) 0.7638(2) 0.7207(2) 0.0276(6) Uani 1 1 d . . . . .
H1' H 0.415942 0.669237 0.716172 0.033 Uiso 1 1 calc R U . . .
C5 C 0.26919(19) 0.3955(2) 0.55835(18) 0.0258(5) Uani 1 1 d . . . . .
H5A H 0.321287 0.367009 0.604442 0.031 Uiso 1 1 calc R U . . .
H5B H 0.299724 0.449330 0.515706 0.031 Uiso 1 1 calc R U . . .
C2' C 0.32701(19) 0.8296(2) 0.64650(19) 0.0275(6) Uani 1 1 d . . . . .
H2' H 0.285140 0.781889 0.588209 0.033 Uiso 1 1 calc R U . . .
B4 B 0.2475(2) 0.6388(2) 0.8461(2) 0.0227(6) Uani 1 1 d . . . . .
H4 H 0.321195 0.602126 0.867230 0.027 Uiso 1 1 calc R U . . .
C7 C 0.1905(2) 0.2041(2) 0.5625(2) 0.0325(6) Uani 1 1 d . . . . .
H7A H 0.242066 0.180838 0.610112 0.049 Uiso 1 1 calc R U . . .
H7B H 0.169246 0.137549 0.524162 0.049 Uiso 1 1 calc R U . . .
H7C H 0.135184 0.234829 0.593680 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3114(2) 0.2455(2) 0.4510(2) 0.0369(7) Uani 1 1 d . . . . .
H8A H 0.336866 0.304001 0.410167 0.055 Uiso 1 1 calc R U . . .
H8B H 0.288120 0.179611 0.412853 0.055 Uiso 1 1 calc R U . . .
H8C H 0.363272 0.220631 0.497778 0.055 Uiso 1 1 calc R U . . .
C2 C 0.1278(2) 0.7431(2) 0.7096(2) 0.0353(6) Uani 1 1 d . . . . .
H2 H 0.116846 0.778629 0.636409 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1489(2) 0.3303(2) 0.4289(2) 0.0353(6) Uani 1 1 d . . . . .
H6A H 0.092702 0.356454 0.461179 0.053 Uiso 1 1 calc R U . . .
H6B H 0.129769 0.264958 0.388280 0.053 Uiso 1 1 calc R U . . .
H6C H 0.172034 0.392824 0.390486 0.053 Uiso 1 1 calc R U . . .
B7' B 0.2721(2) 0.9416(2) 0.6966(2) 0.0307(7) Uani 1 1 d . . . . .
H7' H 0.197153 0.974783 0.675722 0.037 Uiso 1 1 calc R U . . .
B6 B 0.0734(2) 0.6101(3) 0.7340(2) 0.0283(6) Uani 1 1 d . . . . .
H6 H 0.028629 0.559786 0.679315 0.034 Uiso 1 1 calc R U . . .
B8' B 0.3262(2) 0.9438(3) 0.8164(2) 0.0325(7) Uani 1 1 d . . . . .
H8' H 0.288538 0.979783 0.876722 0.039 Uiso 1 1 calc R U . . .
B4' B 0.4082(2) 0.8238(3) 0.8294(2) 0.0322(7) Uani 1 1 d . . . . .
H4' H 0.424730 0.777562 0.897695 0.039 Uiso 1 1 calc R U . . .
B7 B 0.1298(2) 0.8341(3) 0.8107(2) 0.0299(7) Uani 1 1 d . . . . .
H7 H 0.118235 0.929157 0.807699 0.036 Uiso 1 1 calc R U . . .
B8 B 0.2101(2) 0.7636(3) 0.8994(2) 0.0311(7) Uani 1 1 d . . . . .
H8 H 0.253791 0.811163 0.956562 0.037 Uiso 1 1 calc R U . . .
B5 B 0.1520(2) 0.5429(3) 0.8211(2) 0.0296(6) Uani 1 1 d . . . . .
H5 H 0.160370 0.447419 0.824437 0.035 Uiso 1 1 calc R U . . .
B11 B 0.0305(2) 0.7382(3) 0.7821(2) 0.0313(7) Uani 1 1 d . . . . .
H11 H -0.043550 0.772662 0.758992 0.038 Uiso 1 1 calc R U . . .
B5' B 0.5020(2) 0.8470(3) 0.7507(3) 0.0360(7) Uani 1 1 d . . . . .
H5' H 0.577748 0.813875 0.767746 0.043 Uiso 1 1 calc R U . . .
B12' B 0.3699(2) 1.0364(3) 0.7293(3) 0.0357(7) Uani 1 1 d . . . . .
H12' H 0.357636 1.131226 0.732443 0.043 Uiso 1 1 calc R U . . .
B6' B 0.4497(2) 0.8463(3) 0.6334(2) 0.0341(7) Uani 1 1 d . . . . .
H6' H 0.489067 0.812590 0.573337 0.041 Uiso 1 1 calc R U . . .
B12 B 0.0817(3) 0.7492(3) 0.9009(2) 0.0355(7) Uani 1 1 d . . . . .
H12 H 0.041739 0.790359 0.957614 0.043 Uiso 1 1 calc R U . . .
B10 B 0.0456(2) 0.6129(3) 0.8533(2) 0.0339(7) Uani 1 1 d . . . . .
H10 H -0.017855 0.564799 0.878205 0.041 Uiso 1 1 calc R U . . .
B11' B 0.3681(2) 0.9624(3) 0.6204(2) 0.0344(7) Uani 1 1 d . . . . .
H11' H 0.354382 1.006385 0.550663 0.041 Uiso 1 1 calc R U . . .
B9' B 0.4547(2) 0.9642(3) 0.8105(3) 0.0359(7) Uani 1 1 d . . . . .
H9' H 0.499465 1.010564 0.867703 0.043 Uiso 1 1 calc R U . . .
B9 B 0.1573(2) 0.6275(3) 0.9239(2) 0.0340(7) Uani 1 1 d . . . . .
H9 H 0.168743 0.587528 0.995440 0.041 Uiso 1 1 calc R U . . .
B10' B 0.4799(2) 0.9783(3) 0.6903(3) 0.0378(8) Uani 1 1 d . . . . .
H10' H 0.540249 1.034324 0.668437 0.045 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 2.108(2) . ?
Co3 C1' 2.064(3) . ?
Co3 C2' 2.051(3) . ?
Co3 B4 2.064(3) . ?
Co3 C2 2.083(3) . ?
Co3 B7' 2.094(3) . ?
Co3 B8' 2.113(3) . ?
Co3 B4' 2.118(3) . ?
Co3 B7 2.100(3) . ?
Co3 B8 2.091(3) . ?
N1 C5 1.518(3) . ?
N1 C7 1.498(3) . ?
N1 C8 1.497(3) . ?
N1 C6 1.497(4) . ?
C1 C3 1.532(3) . ?
C1 B4 1.662(4) . ?
C1 C2 1.690(4) . ?
C1 B6 1.725(4) . ?
C1 B5 1.717(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.535(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.516(4) . ?
C1' H1' 1.1200 . ?
C1' C2' 1.620(4) . ?
C1' B4' 1.694(4) . ?
C1' B5' 1.699(4) . ?
C1' B6' 1.735(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C2' H2' 1.1200 . ?
C2' B7' 1.695(4) . ?
C2' B6' 1.725(4) . ?
C2' B11' 1.700(4) . ?
B4 H4 1.1200 . ?
B4 B8 1.738(4) . ?
B4 B5 1.741(4) . ?
B4 B9 1.733(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2 1.1200 . ?
C2 B6 1.769(4) . ?
C2 B7 1.787(4) . ?
C2 B11 1.756(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
B7' H7' 1.1200 . ?
B7' B8' 1.805(5) . ?
B7' B12' 1.775(4) . ?
B7' B11' 1.792(5) . ?
B6 H6 1.1200 . ?
B6 B5 1.764(4) . ?
B6 B11 1.765(4) . ?
B6 B10 1.770(5) . ?
B8' H8' 1.1200 . ?
B8' B4' 1.798(4) . ?
B8' B12' 1.784(5) . ?
B8' B9' 1.793(5) . ?
B4' H4' 1.1200 . ?
B4' B5' 1.796(5) . ?
B4' B9' 1.785(4) . ?
B7 H7 1.1200 . ?
B7 B8 1.809(4) . ?
B7 B11 1.788(4) . ?
B7 B12 1.791(5) . ?
B8 H8 1.1200 . ?
B8 B12 1.778(5) . ?
B8 B9 1.791(5) . ?
B5 H5 1.1200 . ?
B5 B10 1.769(4) . ?
B5 B9 1.762(4) . ?
B11 H11 1.1200 . ?
B11 B12 1.784(5) . ?
B11 B10 1.781(5) . ?
B5' H5' 1.1200 . ?
B5' B6' 1.765(5) . ?
B5' B9' 1.763(4) . ?
B5' B10' 1.771(5) . ?
B12' H12' 1.1200 . ?
B12' B11' 1.773(5) . ?
B12' B9' 1.788(5) . ?
B12' B10' 1.788(5) . ?
B6' H6' 1.1200 . ?
B6' B11' 1.759(5) . ?
B6' B10' 1.774(4) . ?
B12 H12 1.1200 . ?
B12 B10 1.784(5) . ?
B12 B9 1.775(5) . ?
B10 H10 1.1200 . ?
B10 B9 1.777(5) . ?
B11' H11' 1.1200 . ?
B11' B10' 1.775(5) . ?
B9' H9' 1.1200 . ?
B9' B10' 1.781(5) . ?
B9 H9 1.1200 . ?
B10' H10' 1.1200 . ?

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 B8' 172.90(12) . . ?
C1 Co3 B4' 131.01(11) . . ?
C1' Co3 C1 102.97(10) . . ?
C1' Co3 C2 131.94(11) . . ?
C1' Co3 B7' 82.84(12) . . ?
C1' Co3 B8' 82.67(11) . . ?
C1' Co3 B4' 47.77(11) . . ?
C1' Co3 B7 171.05(11) . . ?
C1' Co3 B8 133.76(12) . . ?
C2' Co3 C1 103.92(10) . . ?
C2' Co3 C1' 46.37(10) . . ?
C2' Co3 B4 137.69(10) . . ?
C2' Co3 C2 98.04(12) . . ?
C2' Co3 B7' 48.26(11) . . ?
C2' Co3 B8' 83.08(12) . . ?
C2' Co3 B4' 82.56(12) . . ?
C2' Co3 B7 127.44(12) . . ?
C2' Co3 B8 171.94(11) . . ?
B4 Co3 C1 46.93(10) . . ?
B4 Co3 C1' 103.51(11) . . ?
B4 Co3 C2 82.40(11) . . ?
B4 Co3 B7' 173.50(12) . . ?
B4 Co3 B8' 127.92(12) . . ?
B4 Co3 B4' 96.25(12) . . ?
B4 Co3 B7 85.16(12) . . ?
B4 Co3 B8 49.43(11) . . ?
C2 Co3 C1 47.55(10) . . ?
C2 Co3 B7' 94.44(12) . . ?
C2 Co3 B8' 131.07(11) . . ?
C2 Co3 B4' 178.52(11) . . ?
C2 Co3 B7 50.57(12) . . ?
C2 Co3 B8 86.31(13) . . ?
B7' Co3 C1 133.56(11) . . ?
B7' Co3 B8' 50.81(13) . . ?
B7' Co3 B4' 86.97(13) . . ?
B7' Co3 B7 88.44(13) . . ?
B8' Co3 B4' 50.31(12) . . ?
B7 Co3 C1 84.49(11) . . ?
B7 Co3 B8' 90.29(12) . . ?
B7 Co3 B4' 130.01(12) . . ?
B8 Co3 C1 84.03(11) . . ?
B8 Co3 B7' 124.89(12) . . ?
B8 Co3 B8' 88.95(13) . . ?
B8 Co3 B4' 93.26(13) . . ?
B8 Co3 B7 51.13(12) . . ?
C7 N1 C5 110.9(2) . . ?
C8 N1 C5 107.1(2) . . ?
C8 N1 C7 108.9(2) . . ?
C8 N1 C6 109.4(2) . . ?
C6 N1 C5 111.73(19) . . ?
C6 N1 C7 108.8(2) . . ?
C3 C1 Co3 111.57(16) . . ?
C3 C1 B4 118.8(2) . . ?
C3 C1 C2 124.8(2) . . ?
C3 C1 B6 117.8(2) . . ?
C3 C1 B5 113.3(2) . . ?
B4 C1 Co3 65.15(13) . . ?
B4 C1 C2 109.20(19) . . ?
B4 C1 B6 111.0(2) . . ?
B4 C1 B5 61.99(16) . . ?
C2 C1 Co3 65.46(13) . . ?
C2 C1 B6 62.39(16) . . ?
C2 C1 B5 112.3(2) . . ?
B6 C1 Co3 122.08(16) . . ?
B5 C1 Co3 122.07(17) . . ?
B5 C1 B6 61.63(17) . . ?
C1 C3 H3A 108.0 . . ?
C1 C3 H3B 108.0 . . ?
C1 C3 C4 117.3(2) . . ?
H3A C3 H3B 107.2 . . ?
C4 C3 H3A 108.0 . . ?
C4 C3 H3B 108.0 . . ?
C3 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.5 . . ?
C5 C4 C3 107.2(2) . . ?
C5 C4 H4A 110.3 . . ?
C5 C4 H4B 110.3 . . ?
Co3 C1' H1' 106.9 . . ?
C2' C1' Co3 66.37(13) . . ?
C2' C1' H1' 121.7 . . ?
C2' C1' B4' 112.2(2) . . ?
C2' C1' B5' 110.9(2) . . ?
C2' C1' B6' 61.76(17) . . ?
B4' C1' Co3 67.77(14) . . ?
B4' C1' H1' 117.7 . . ?
B4' C1' B5' 63.92(19) . . ?
B4' C1' B6' 115.7(2) . . ?
B5' C1' Co3 125.48(18) . . ?
B5' C1' H1' 116.7 . . ?
B5' C1' B6' 61.85(19) . . ?
B6' C1' Co3 124.54(18) . . ?
B6' C1' H1' 115.8 . . ?
N1 C5 H5A 108.3 . . ?
N1 C5 H5B 108.3 . . ?
C4 C5 N1 116.0(2) . . ?
C4 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
Co3 C2' H2' 106.4 . . ?
C1' C2' Co3 67.25(14) . . ?
C1' C2' H2' 121.0 . . ?
C1' C2' B7' 112.2(2) . . ?
C1' C2' B6' 62.38(17) . . ?
C1' C2' B11' 111.4(2) . . ?
B7' C2' Co3 67.22(14) . . ?
B7' C2' H2' 118.3 . . ?
B7' C2' B6' 115.6(2) . . ?
B7' C2' B11' 63.72(18) . . ?
B6' C2' Co3 125.93(19) . . ?
B6' C2' H2' 115.2 . . ?
B11' C2' Co3 125.38(19) . . ?
B11' C2' H2' 116.8 . . ?
B11' C2' B6' 61.83(18) . . ?
Co3 B4 H4 108.0 . . ?
C1 B4 Co3 67.92(13) . . ?
C1 B4 H4 121.0 . . ?
C1 B4 B8 111.5(2) . . ?
C1 B4 B5 60.57(16) . . ?
C1 B4 B9 109.6(2) . . ?
B8 B4 Co3 66.10(14) . . ?
B8 B4 H4 119.8 . . ?
B8 B4 B5 112.5(2) . . ?
B5 B4 Co3 123.31(18) . . ?
B5 B4 H4 117.5 . . ?
B9 B4 Co3 122.24(18) . . ?
B9 B4 H4 118.6 . . ?
B9 B4 B8 62.14(18) . . ?
B9 B4 B5 60.95(18) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Co3 C2 H2 109.7 . . ?
C1 C2 Co3 66.99(13) . . ?
C1 C2 H2 122.4 . . ?
C1 C2 B6 59.78(15) . . ?
C1 C2 B7 108.9(2) . . ?
C1 C2 B11 107.0(2) . . ?
B6 C2 Co3 121.14(18) . . ?
B6 C2 H2 118.7 . . ?
B6 C2 B7 110.0(2) . . ?
B7 C2 Co3 65.20(14) . . ?
B7 C2 H2 121.5 . . ?
B11 C2 Co3 119.28(19) . . ?
B11 C2 H2 120.5 . . ?
B11 C2 B6 60.08(17) . . ?
B11 C2 B7 60.61(17) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Co3 B7' H7' 111.2 . . ?
C2' B7' Co3 64.53(13) . . ?
C2' B7' H7' 125.9 . . ?
C2' B7' B8' 104.2(2) . . ?
C2' B7' B12' 103.7(2) . . ?
C2' B7' B11' 58.27(16) . . ?
B8' B7' Co3 65.14(14) . . ?
B8' B7' H7' 123.2 . . ?
B12' B7' Co3 118.1(2) . . ?
B12' B7' H7' 121.2 . . ?
B12' B7' B8' 59.79(18) . . ?
B12' B7' B11' 59.62(19) . . ?
B11' B7' Co3 118.10(18) . . ?
B11' B7' H7' 120.0 . . ?
B11' B7' B8' 107.6(2) . . ?
C1 B6 C2 57.83(15) . . ?
C1 B6 H6 124.3 . . ?
C1 B6 B5 58.97(16) . . ?
C1 B6 B11 105.1(2) . . ?
C1 B6 B10 105.7(2) . . ?
C2 B6 H6 122.7 . . ?
C2 B6 B10 107.4(2) . . ?
B5 B6 C2 106.4(2) . . ?
B5 B6 H6 121.9 . . ?
B5 B6 B11 108.0(2) . . ?
B5 B6 B10 60.07(18) . . ?
B11 B6 C2 59.60(17) . . ?
B11 B6 H6 122.1 . . ?
B11 B6 B10 60.51(18) . . ?
B10 B6 H6 121.8 . . ?
Co3 B8' H8' 112.5 . . ?
B7' B8' Co3 64.06(13) . . ?
B7' B8' H8' 123.3 . . ?
B4' B8' Co3 64.98(13) . . ?
B4' B8' B7' 107.1(2) . . ?
B4' B8' H8' 122.5 . . ?
B12' B8' Co3 116.7(2) . . ?
B12' B8' B7' 59.26(18) . . ?
B12' B8' H8' 120.6 . . ?
B12' B8' B4' 107.4(2) . . ?
B12' B8' B9' 59.97(19) . . ?
B9' B8' Co3 117.39(18) . . ?
B9' B8' B7' 107.0(2) . . ?
B9' B8' H8' 120.3 . . ?
B9' B8' B4' 59.61(17) . . ?
Co3 B4' H4' 111.7 . . ?
C1' B4' Co3 64.46(13) . . ?
C1' B4' B8' 104.3(2) . . ?
C1' B4' H4' 125.8 . . ?
C1' B4' B5' 58.17(17) . . ?
C1' B4' B9' 103.4(2) . . ?
B8' B4' Co3 64.71(14) . . ?
B8' B4' H4' 123.1 . . ?
B5' B4' Co3 117.5(2) . . ?
B5' B4' B8' 107.2(2) . . ?
B5' B4' H4' 120.5 . . ?
B9' B4' Co3 117.53(19) . . ?
B9' B4' B8' 60.05(18) . . ?
B9' B4' H4' 121.5 . . ?
B9' B4' B5' 58.97(19) . . ?
Co3 B7 H7 112.6 . . ?
C2 B7 Co3 64.23(13) . . ?
C2 B7 H7 124.3 . . ?
C2 B7 B8 105.1(2) . . ?
C2 B7 B11 58.85(17) . . ?
C2 B7 B12 105.5(2) . . ?
B8 B7 Co3 64.18(14) . . ?
B8 B7 H7 123.6 . . ?
B11 B7 Co3 116.88(18) . . ?
B11 B7 H7 120.5 . . ?
B11 B7 B8 106.7(2) . . ?
B11 B7 B12 59.82(18) . . ?
B12 B7 Co3 116.54(19) . . ?
B12 B7 H7 121.0 . . ?
B12 B7 B8 59.19(18) . . ?
Co3 B8 H8 111.8 . . ?
B4 B8 Co3 64.47(14) . . ?
B4 B8 B7 105.2(2) . . ?
B4 B8 H8 124.9 . . ?
B4 B8 B12 104.8(2) . . ?
B4 B8 B9 58.79(17) . . ?
B7 B8 Co3 64.69(14) . . ?
B7 B8 H8 123.0 . . ?
B12 B8 Co3 117.6(2) . . ?
B12 B8 B7 59.90(18) . . ?
B12 B8 H8 121.0 . . ?
B12 B8 B9 59.67(19) . . ?
B9 B8 Co3 117.82(19) . . ?
B9 B8 B7 107.7(2) . . ?
B9 B8 H8 120.0 . . ?
C1 B5 B4 57.43(15) . . ?
C1 B5 B6 59.40(16) . . ?
C1 B5 H5 123.7 . . ?
C1 B5 B10 106.1(2) . . ?
C1 B5 B9 105.7(2) . . ?
B4 B5 B6 105.6(2) . . ?
B4 B5 H5 123.9 . . ?
B4 B5 B10 106.1(2) . . ?
B4 B5 B9 59.29(17) . . ?
B6 B5 H5 121.8 . . ?
B6 B5 B10 60.15(18) . . ?
B10 B5 H5 122.2 . . ?
B9 B5 B6 108.5(2) . . ?
B9 B5 H5 121.7 . . ?
B9 B5 B10 60.44(18) . . ?
C2 B11 B6 60.32(17) . . ?
C2 B11 B7 60.54(17) . . ?
C2 B11 H11 122.3 . . ?
C2 B11 B12 107.0(2) . . ?
C2 B11 B10 107.5(2) . . ?
B6 B11 B7 110.1(2) . . ?
B6 B11 H11 121.0 . . ?
B6 B11 B12 108.0(2) . . ?
B6 B11 B10 59.88(18) . . ?
B7 B11 H11 120.2 . . ?
B12 B11 B7 60.16(18) . . ?
B12 B11 H11 122.3 . . ?
B10 B11 B7 109.4(2) . . ?
B10 B11 H11 121.6 . . ?
B10 B11 B12 60.03(19) . . ?
C1' B5' B4' 57.92(17) . . ?
C1' B5' H5' 124.8 . . ?
C1' B5' B6' 60.08(18) . . ?
C1' B5' B9' 104.2(2) . . ?
C1' B5' B10' 105.6(2) . . ?
B4' B5' H5' 121.1 . . ?
B6' B5' B4' 109.3(2) . . ?
B6' B5' H5' 120.4 . . ?
B6' B5' B10' 60.23(19) . . ?
B9' B5' B4' 60.22(18) . . ?
B9' B5' H5' 122.4 . . ?
B9' B5' B6' 108.8(2) . . ?
B9' B5' B10' 60.5(2) . . ?
B10' B5' B4' 109.2(2) . . ?
B10' B5' H5' 121.6 . . ?
B7' B12' B8' 60.95(18) . . ?
B7' B12' H12' 120.8 . . ?
B7' B12' B9' 108.5(2) . . ?
B7' B12' B10' 109.0(2) . . ?
B8' B12' H12' 120.6 . . ?
B8' B12' B9' 60.26(19) . . ?
B8' B12' B10' 109.1(2) . . ?
B11' B12' B7' 60.67(18) . . ?
B11' B12' B8' 109.3(2) . . ?
B11' B12' H12' 121.6 . . ?
B11' B12' B9' 107.4(2) . . ?
B11' B12' B10' 59.80(19) . . ?
B9' B12' H12' 122.1 . . ?
B10' B12' H12' 121.4 . . ?
B10' B12' B9' 59.8(2) . . ?
C1' B6' B5' 58.08(18) . . ?
C1' B6' H6' 125.6 . . ?
C1' B6' B11' 103.5(2) . . ?
C1' B6' B10' 104.0(2) . . ?
C2' B6' C1' 55.86(16) . . ?
C2' B6' B5' 103.2(2) . . ?
C2' B6' H6' 125.5 . . ?
C2' B6' B11' 58.39(16) . . ?
C2' B6' B10' 104.2(2) . . ?
B5' B6' H6' 122.6 . . ?
B5' B6' B10' 60.07(19) . . ?
B11' B6' B5' 107.8(2) . . ?
B11' B6' H6' 122.2 . . ?
B11' B6' B10' 60.31(18) . . ?
B10' B6' H6' 122.9 . . ?
B7 B12 H12 120.7 . . ?
B8 B12 B7 60.91(18) . . ?
B8 B12 B11 108.2(2) . . ?
B8 B12 H12 121.0 . . ?
B8 B12 B10 109.0(2) . . ?
B11 B12 B7 60.03(18) . . ?
B11 B12 H12 122.3 . . ?
B10 B12 B7 109.1(2) . . ?
B10 B12 B11 59.89(18) . . ?
B10 B12 H12 121.2 . . ?
B9 B12 B7 109.2(2) . . ?
B9 B12 B8 60.54(18) . . ?
B9 B12 B11 107.4(2) . . ?
B9 B12 H12 121.7 . . ?
B9 B12 B10 59.90(19) . . ?
B6 B10 B11 59.61(17) . . ?
B6 B10 B12 107.8(2) . . ?
B6 B10 H10 121.9 . . ?
B6 B10 B9 107.5(2) . . ?
B5 B10 B6 59.79(17) . . ?
B5 B10 B11 107.1(2) . . ?
B5 B10 B12 107.4(2) . . ?
B5 B10 H10 122.3 . . ?
B5 B10 B9 59.59(18) . . ?
B11 B10 B12 60.08(19) . . ?
B11 B10 H10 122.1 . . ?
B12 B10 H10 121.8 . . ?
B9 B10 B11 107.5(2) . . ?
B9 B10 B12 59.82(19) . . ?
B9 B10 H10 122.1 . . ?
C2' B11' B7' 58.01(16) . . ?
C2' B11' B12' 103.5(2) . . ?
C2' B11' B6' 59.78(17) . . ?
C2' B11' H11' 125.2 . . ?
C2' B11' B10' 105.2(2) . . ?
B7' B11' H11' 121.2 . . ?
B12' B11' B7' 59.71(18) . . ?
B12' B11' H11' 122.8 . . ?
B12' B11' B10' 60.51(19) . . ?
B6' B11' B7' 109.1(2) . . ?
B6' B11' B12' 108.6(2) . . ?
B6' B11' H11' 120.5 . . ?
B6' B11' B10' 60.25(18) . . ?
B10' B11' B7' 108.8(2) . . ?
B10' B11' H11' 121.7 . . ?
B8' B9' H9' 121.2 . . ?
B4' B9' B8' 60.33(17) . . ?
B4' B9' B12' 107.8(2) . . ?
B4' B9' H9' 121.1 . . ?
B5' B9' B8' 108.9(2) . . ?
B5' B9' B4' 60.81(18) . . ?
B5' B9' B12' 107.5(2) . . ?
B5' B9' H9' 121.5 . . ?
B5' B9' B10' 59.97(19) . . ?
B12' B9' B8' 59.77(18) . . ?
B12' B9' H9' 122.4 . . ?
B10' B9' B8' 109.0(2) . . ?
B10' B9' B4' 109.2(2) . . ?
B10' B9' B12' 60.1(2) . . ?
B10' B9' H9' 121.0 . . ?
B4 B9 B8 59.07(17) . . ?
B4 B9 B5 59.76(17) . . ?
B4 B9 B12 105.1(2) . . ?
B4 B9 B10 106.1(2) . . ?
B4 B9 H9 123.9 . . ?
B8 B9 H9 121.1 . . ?
B5 B9 B8 109.0(2) . . ?
B5 B9 B12 108.1(2) . . ?
B5 B9 B10 59.98(18) . . ?
B5 B9 H9 121.0 . . ?
B12 B9 B8 59.79(18) . . ?
B12 B9 B10 60.28(19) . . ?
B12 B9 H9 122.5 . . ?
B10 B9 B8 108.7(2) . . ?
B10 B9 H9 121.8 . . ?
B5' B10' B12' 107.1(2) . . ?
B5' B10' B6' 59.70(19) . . ?
B5' B10' B11' 106.8(2) . . ?
B5' B10' B9' 59.50(19) . . ?
B5' B10' H10' 122.5 . . ?
B12' B10' H10' 122.0 . . ?
B6' B10' B12' 107.3(2) . . ?
B6' B10' B11' 59.44(18) . . ?
B6' B10' B9' 107.6(2) . . ?
B6' B10' H10' 122.1 . . ?
B11' B10' B12' 59.69(19) . . ?
B11' B10' B9' 107.6(2) . . ?
B11' B10' H10' 122.3 . . ?
B9' B10' B12' 60.13(19) . . ?
B9' B10' H10' 121.8 . . ?

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 C3 C4 -161.26(18) . . . . ?
Co3 C1 B4 B8 50.95(18) . . . . ?
Co3 C1 B4 B5 155.40(17) . . . . ?
Co3 C1 B4 B9 117.82(19) . . . . ?
Co3 C1 C2 B6 -153.83(18) . . . . ?
Co3 C1 C2 B7 -51.17(17) . . . . ?
Co3 C1 C2 B11 -115.21(19) . . . . ?
Co3 C1 B6 C2 28.26(19) . . . . ?
Co3 C1 B6 B5 -112.0(2) . . . . ?
Co3 C1 B6 B11 -9.7(3) . . . . ?
Co3 C1 B6 B10 -72.7(2) . . . . ?
Co3 C1 B5 B4 -26.48(18) . . . . ?
Co3 C1 B5 B6 112.0(2) . . . . ?
Co3 C1 B5 B10 72.6(2) . . . . ?
Co3 C1 B5 B9 9.5(3) . . . . ?
Co3 C1' C2' B7' 51.38(17) . . . . ?
Co3 C1' C2' B6' 159.62(17) . . . . ?
Co3 C1' C2' B11' 120.7(2) . . . . ?
Co3 C1' B4' B8' -52.35(17) . . . . ?
Co3 C1' B4' B5' -153.92(18) . . . . ?
Co3 C1' B4' B9' -114.39(19) . . . . ?
Co3 C1' B5' B4' 30.0(2) . . . . ?
Co3 C1' B5' B6' -114.1(2) . . . . ?
Co3 C1' B5' B9' -10.3(3) . . . . ?
Co3 C1' B5' B10' -73.2(3) . . . . ?
Co3 C1' B6' C2' -22.78(19) . . . . ?
Co3 C1' B6' B5' 115.5(2) . . . . ?
Co3 C1' B6' B11' 12.8(3) . . . . ?
Co3 C1' B6' B10' 75.0(3) . . . . ?
Co3 C2' B7' B8' 53.10(17) . . . . ?
Co3 C2' B7' B12' 114.9(2) . . . . ?
Co3 C2' B7' B11' 155.21(19) . . . . ?
Co3 C2' B6' C1' 23.36(19) . . . . ?
Co3 C2' B6' B5' -12.1(3) . . . . ?
Co3 C2' B6' B11' -115.0(2) . . . . ?
Co3 C2' B6' B10' -74.1(3) . . . . ?
Co3 C2' B11' B7' -28.3(2) . . . . ?
Co3 C2' B11' B12' 12.0(3) . . . . ?
Co3 C2' B11' B6' 115.9(2) . . . . ?
Co3 C2' B11' B10' 74.7(3) . . . . ?
Co3 B4 B8 B7 51.62(17) . . . . ?
Co3 B4 B8 B12 113.9(2) . . . . ?
Co3 B4 B8 B9 153.40(19) . . . . ?
Co3 B4 B5 C1 27.49(19) . . . . ?
Co3 B4 B5 B6 -8.9(3) . . . . ?
Co3 B4 B5 B10 -71.7(3) . . . . ?
Co3 B4 B5 B9 -111.4(2) . . . . ?
Co3 B4 B9 B8 -28.9(2) . . . . ?
Co3 B4 B9 B5 113.1(2) . . . . ?
Co3 B4 B9 B12 10.7(3) . . . . ?
Co3 B4 B9 B10 73.6(3) . . . . ?
Co3 C2 B6 C1 -28.31(18) . . . . ?
Co3 C2 B6 B5 6.6(3) . . . . ?
Co3 C2 B6 B11 108.2(2) . . . . ?
Co3 C2 B6 B10 69.6(3) . . . . ?
Co3 C2 B7 B8 -50.82(17) . . . . ?
Co3 C2 B7 B11 -151.46(19) . . . . ?
Co3 C2 B7 B12 -112.4(2) . . . . ?
Co3 C2 B11 B6 -111.2(2) . . . . ?
Co3 C2 B11 B7 29.82(19) . . . . ?
Co3 C2 B11 B12 -9.8(3) . . . . ?
Co3 C2 B11 B10 -72.9(3) . . . . ?
Co3 B7' B8' B4' 50.07(18) . . . . ?
Co3 B7' B8' B12' 150.49(19) . . . . ?
Co3 B7' B8' B9' 112.73(19) . . . . ?
Co3 B7' B12' B8' -30.4(2) . . . . ?
Co3 B7' B12' B11' 107.8(2) . . . . ?
Co3 B7' B12' B9' 7.9(3) . . . . ?
Co3 B7' B12' B10' 71.3(3) . . . . ?
Co3 B7' B11' C2' 25.41(19) . . . . ?
Co3 B7' B11' B12' -107.8(2) . . . . ?
Co3 B7' B11' B6' -7.0(3) . . . . ?
Co3 B7' B11' B10' -71.1(2) . . . . ?
Co3 B8' B4' C1' 52.20(16) . . . . ?
Co3 B8' B4' B5' 112.8(2) . . . . ?
Co3 B8' B4' B9' 149.6(2) . . . . ?
Co3 B8' B12' B7' 29.71(19) . . . . ?
Co3 B8' B12' B11' -8.2(3) . . . . ?
Co3 B8' B12' B9' -107.7(2) . . . . ?
Co3 B8' B12' B10' -72.0(3) . . . . ?
Co3 B8' B9' B4' -31.1(2) . . . . ?
Co3 B8' B9' B5' 6.9(3) . . . . ?
Co3 B8' B9' B12' 106.5(2) . . . . ?
Co3 B8' B9' B10' 70.7(3) . . . . ?
Co3 B4' B5' C1' -26.55(18) . . . . ?
Co3 B4' B5' B6' 6.0(3) . . . . ?
Co3 B4' B5' B9' 107.2(2) . . . . ?
Co3 B4' B5' B10' 70.2(3) . . . . ?
Co3 B4' B9' B8' 31.1(2) . . . . ?
Co3 B4' B9' B5' -107.0(2) . . . . ?
Co3 B4' B9' B12' -6.6(3) . . . . ?
Co3 B4' B9' B10' -70.3(3) . . . . ?
Co3 B7 B8 B4 -51.49(17) . . . . ?
Co3 B7 B8 B12 -150.06(19) . . . . ?
Co3 B7 B8 B9 -113.0(2) . . . . ?
Co3 B7 B11 C2 -28.84(19) . . . . ?
Co3 B7 B11 B6 6.8(3) . . . . ?
Co3 B7 B11 B12 106.5(2) . . . . ?
Co3 B7 B11 B10 70.8(3) . . . . ?
Co3 B7 B12 B8 30.14(19) . . . . ?
Co3 B7 B12 B11 -107.1(2) . . . . ?
Co3 B7 B12 B10 -71.5(3) . . . . ?
Co3 B7 B12 B9 -7.7(3) . . . . ?
Co3 B8 B12 B7 -30.60(19) . . . . ?
Co3 B8 B12 B11 7.7(3) . . . . ?
Co3 B8 B12 B10 71.2(3) . . . . ?
Co3 B8 B12 B9 107.7(2) . . . . ?
Co3 B8 B9 B4 27.18(19) . . . . ?
Co3 B8 B9 B5 -7.0(3) . . . . ?
Co3 B8 B9 B12 -107.4(2) . . . . ?
Co3 B8 B9 B10 -70.8(3) . . . . ?
C1 C3 C4 C5 -171.0(2) . . . . ?
C1 B4 B8 Co3 -51.92(17) . . . . ?
C1 B4 B8 B7 -0.3(3) . . . . ?
C1 B4 B8 B12 62.0(3) . . . . ?
C1 B4 B8 B9 101.5(2) . . . . ?
C1 B4 B5 B6 -36.36(19) . . . . ?
C1 B4 B5 B10 -99.1(2) . . . . ?
C1 B4 B5 B9 -138.9(2) . . . . ?
C1 B4 B9 B8 -104.6(2) . . . . ?
C1 B4 B9 B5 37.4(2) . . . . ?
C1 B4 B9 B12 -65.0(3) . . . . ?
C1 B4 B9 B10 -2.1(3) . . . . ?
C1 C2 B6 B5 34.87(19) . . . . ?
C1 C2 B6 B11 136.5(2) . . . . ?
C1 C2 B6 B10 98.0(2) . . . . ?
C1 C2 B7 Co3 52.17(17) . . . . ?
C1 C2 B7 B8 1.4(3) . . . . ?
C1 C2 B7 B11 -99.3(2) . . . . ?
C1 C2 B7 B12 -60.2(3) . . . . ?
C1 C2 B11 B6 -38.49(19) . . . . ?
C1 C2 B11 B7 102.5(2) . . . . ?
C1 C2 B11 B12 62.9(3) . . . . ?
C1 C2 B11 B10 -0.2(3) . . . . ?
C1 B6 B5 B4 35.49(18) . . . . ?
C1 B6 B5 B10 135.4(2) . . . . ?
C1 B6 B5 B9 97.7(2) . . . . ?
C1 B6 B11 C2 37.14(19) . . . . ?
C1 B6 B11 B7 1.4(3) . . . . ?
C1 B6 B11 B12 -62.6(3) . . . . ?
C1 B6 B11 B10 -99.8(2) . . . . ?
C1 B6 B10 B5 -38.70(19) . . . . ?
C1 B6 B10 B11 98.7(2) . . . . ?
C1 B6 B10 B12 61.5(3) . . . . ?
C1 B6 B10 B9 -1.7(3) . . . . ?
C1 B5 B10 B6 39.00(19) . . . . ?
C1 B5 B10 B11 1.3(3) . . . . ?
C1 B5 B10 B12 -61.9(3) . . . . ?
C1 B5 B10 B9 -99.2(2) . . . . ?
C1 B5 B9 B4 -35.13(19) . . . . ?
C1 B5 B9 B8 -1.2(3) . . . . ?
C1 B5 B9 B12 62.2(3) . . . . ?
C1 B5 B9 B10 99.9(2) . . . . ?
C3 C1 B4 Co3 102.0(2) . . . . ?
C3 C1 B4 B8 152.9(2) . . . . ?
C3 C1 B4 B5 -102.6(2) . . . . ?
C3 C1 B4 B9 -140.2(2) . . . . ?
C3 C1 C2 Co3 -100.1(2) . . . . ?
C3 C1 C2 B6 106.1(3) . . . . ?
C3 C1 C2 B7 -151.2(2) . . . . ?
C3 C1 C2 B11 144.7(2) . . . . ?
C3 C1 B6 C2 -116.9(2) . . . . ?
C3 C1 B6 B5 102.9(2) . . . . ?
C3 C1 B6 B11 -154.9(2) . . . . ?
C3 C1 B6 B10 142.1(2) . . . . ?
C3 C1 B5 B4 111.4(2) . . . . ?
C3 C1 B5 B6 -110.2(2) . . . . ?
C3 C1 B5 B10 -149.5(2) . . . . ?
C3 C1 B5 B9 147.4(2) . . . . ?
C3 C4 C5 N1 179.7(2) . . . . ?
C1' C2' B7' Co3 -51.40(17) . . . . ?
C1' C2' B7' B8' 1.7(3) . . . . ?
C1' C2' B7' B12' 63.5(3) . . . . ?
C1' C2' B7' B11' 103.8(2) . . . . ?
C1' C2' B6' B5' -35.44(19) . . . . ?
C1' C2' B6' B11' -138.4(2) . . . . ?
C1' C2' B6' B10' -97.4(2) . . . . ?
C1' C2' B11' B7' -105.0(2) . . . . ?
C1' C2' B11' B12' -64.6(3) . . . . ?
C1' C2' B11' B6' 39.2(2) . . . . ?
C1' C2' B11' B10' -2.0(3) . . . . ?
C1' B4' B5' B6' 32.6(2) . . . . ?
C1' B4' B5' B9' 133.7(2) . . . . ?
C1' B4' B5' B10' 96.8(2) . . . . ?
C1' B4' B9' B8' 99.0(2) . . . . ?
C1' B4' B9' B5' -39.1(2) . . . . ?
C1' B4' B9' B12' 61.3(3) . . . . ?
C1' B4' B9' B10' -2.4(3) . . . . ?
C1' B5' B6' C2' 34.43(18) . . . . ?
C1' B5' B6' B11' 95.1(2) . . . . ?
C1' B5' B6' B10' 133.4(2) . . . . ?
C1' B5' B9' B8' 1.4(3) . . . . ?
C1' B5' B9' B4' 39.2(2) . . . . ?
C1' B5' B9' B12' -61.9(3) . . . . ?
C1' B5' B9' B10' -100.1(2) . . . . ?
C1' B5' B10' B12' 59.5(3) . . . . ?
C1' B5' B10' B6' -40.9(2) . . . . ?
C1' B5' B10' B11' -3.2(3) . . . . ?
C1' B5' B10' B9' 97.7(2) . . . . ?
C1' B6' B11' C2' -34.41(19) . . . . ?
C1' B6' B11' B7' -2.7(3) . . . . ?
C1' B6' B11' B12' 60.8(3) . . . . ?
C1' B6' B11' B10' 98.6(2) . . . . ?
C1' B6' B10' B5' 39.5(2) . . . . ?
C1' B6' B10' B12' -60.6(3) . . . . ?
C1' B6' B10' B11' -97.7(2) . . . . ?
C1' B6' B10' B9' 2.7(3) . . . . ?
C2' C1' B4' Co3 50.66(17) . . . . ?
C2' C1' B4' B8' -1.7(3) . . . . ?
C2' C1' B4' B5' -103.3(2) . . . . ?
C2' C1' B4' B9' -63.7(3) . . . . ?
C2' C1' B5' B4' 105.2(2) . . . . ?
C2' C1' B5' B6' -38.8(2) . . . . ?
C2' C1' B5' B9' 64.9(3) . . . . ?
C2' C1' B5' B10' 2.1(3) . . . . ?
C2' C1' B6' B5' 138.3(2) . . . . ?
C2' C1' B6' B11' 35.55(19) . . . . ?
C2' C1' B6' B10' 97.8(2) . . . . ?
C2' B7' B8' Co3 -52.72(15) . . . . ?
C2' B7' B8' B4' -2.6(3) . . . . ?
C2' B7' B8' B12' 97.8(2) . . . . ?
C2' B7' B8' B9' 60.0(2) . . . . ?
C2' B7' B12' B8' -98.6(2) . . . . ?
C2' B7' B12' B11' 39.6(2) . . . . ?
C2' B7' B12' B9' -60.3(3) . . . . ?
C2' B7' B12' B10' 3.2(3) . . . . ?
C2' B7' B11' B12' -133.2(2) . . . . ?
C2' B7' B11' B6' -32.4(2) . . . . ?
C2' B7' B11' B10' -96.5(2) . . . . ?
C2' B6' B11' B7' 31.7(2) . . . . ?
C2' B6' B11' B12' 95.2(2) . . . . ?
C2' B6' B11' B10' 133.0(2) . . . . ?
C2' B6' B10' B5' 97.2(2) . . . . ?
C2' B6' B10' B12' -2.9(3) . . . . ?
C2' B6' B10' B11' -40.0(2) . . . . ?
C2' B6' B10' B9' 60.5(3) . . . . ?
C2' B11' B10' B5' 3.1(3) . . . . ?
C2' B11' B10' B12' -97.2(2) . . . . ?
C2' B11' B10' B6' 40.9(2) . . . . ?
C2' B11' B10' B9' -59.5(3) . . . . ?
B4 C1 C3 C4 126.1(2) . . . . ?
B4 C1 C2 Co3 49.60(16) . . . . ?
B4 C1 C2 B6 -104.2(2) . . . . ?
B4 C1 C2 B7 -1.6(3) . . . . ?
B4 C1 C2 B11 -65.6(2) . . . . ?
B4 C1 B6 C2 101.3(2) . . . . ?
B4 C1 B6 B5 -38.9(2) . . . . ?
B4 C1 B6 B11 63.4(3) . . . . ?
B4 C1 B6 B10 0.4(3) . . . . ?
B4 C1 B5 B6 138.4(2) . . . . ?
B4 C1 B5 B10 99.1(2) . . . . ?
B4 C1 B5 B9 35.95(19) . . . . ?
B4 B8 B12 B7 -99.2(2) . . . . ?
B4 B8 B12 B11 -61.0(3) . . . . ?
B4 B8 B12 B10 2.6(3) . . . . ?
B4 B8 B12 B9 39.1(2) . . . . ?
B4 B8 B9 B5 -34.2(2) . . . . ?
B4 B8 B9 B12 -134.5(2) . . . . ?
B4 B8 B9 B10 -98.0(2) . . . . ?
B4 B5 B10 B6 99.0(2) . . . . ?
B4 B5 B10 B11 61.3(3) . . . . ?
B4 B5 B10 B12 -1.9(3) . . . . ?
B4 B5 B10 B9 -39.2(2) . . . . ?
B4 B5 B9 B8 33.9(2) . . . . ?
B4 B5 B9 B12 97.3(2) . . . . ?
B4 B5 B9 B10 135.0(2) . . . . ?
C7 N1 C5 C4 -63.8(3) . . . . ?
C8 N1 C5 C4 177.5(2) . . . . ?
C2 C1 C3 C4 -86.9(3) . . . . ?
C2 C1 B4 Co3 -49.77(16) . . . . ?
C2 C1 B4 B8 1.2(3) . . . . ?
C2 C1 B4 B5 105.6(2) . . . . ?
C2 C1 B4 B9 68.1(3) . . . . ?
C2 C1 B6 B5 -140.2(2) . . . . ?
C2 C1 B6 B11 -38.0(2) . . . . ?
C2 C1 B6 B10 -101.0(2) . . . . ?
C2 C1 B5 B4 -100.6(2) . . . . ?
C2 C1 B5 B6 37.8(2) . . . . ?
C2 C1 B5 B10 -1.6(3) . . . . ?
C2 C1 B5 B9 -64.7(3) . . . . ?
C2 B6 B5 C1 -34.38(19) . . . . ?
C2 B6 B5 B4 1.1(3) . . . . ?
C2 B6 B5 B10 101.0(2) . . . . ?
C2 B6 B5 B9 63.3(3) . . . . ?
C2 B6 B11 B7 -35.7(2) . . . . ?
C2 B6 B11 B12 -99.7(2) . . . . ?
C2 B6 B11 B10 -137.0(2) . . . . ?
C2 B6 B10 B5 -99.3(2) . . . . ?
C2 B6 B10 B11 38.1(2) . . . . ?
C2 B6 B10 B12 0.9(3) . . . . ?
C2 B6 B10 B9 -62.2(3) . . . . ?
C2 B7 B8 Co3 50.85(16) . . . . ?
C2 B7 B8 B4 -0.6(3) . . . . ?
C2 B7 B8 B12 -99.2(2) . . . . ?
C2 B7 B8 B9 -62.2(3) . . . . ?
C2 B7 B11 B6 35.6(2) . . . . ?
C2 B7 B11 B12 135.4(2) . . . . ?
C2 B7 B11 B10 99.7(2) . . . . ?
C2 B7 B12 B8 98.7(2) . . . . ?
C2 B7 B12 B11 -38.58(19) . . . . ?
C2 B7 B12 B10 -3.0(3) . . . . ?
C2 B7 B12 B9 60.8(3) . . . . ?
C2 B11 B12 B7 39.8(2) . . . . ?
C2 B11 B12 B8 1.1(3) . . . . ?
C2 B11 B12 B10 -100.8(2) . . . . ?
C2 B11 B12 B9 -62.8(3) . . . . ?
C2 B11 B10 B6 -38.4(2) . . . . ?
C2 B11 B10 B5 -0.7(3) . . . . ?
C2 B11 B10 B12 99.9(2) . . . . ?
C2 B11 B10 B9 62.0(3) . . . . ?
C6 N1 C5 C4 57.8(3) . . . . ?
B7' C2' B6' C1' 102.8(2) . . . . ?
B7' C2' B6' B5' 67.4(3) . . . . ?
B7' C2' B6' B11' -35.6(2) . . . . ?
B7' C2' B6' B10' 5.4(3) . . . . ?
B7' C2' B11' B12' 40.3(2) . . . . ?
B7' C2' B11' B6' 144.2(2) . . . . ?
B7' C2' B11' B10' 103.0(2) . . . . ?
B7' B8' B4' Co3 -49.55(17) . . . . ?
B7' B8' B4' C1' 2.6(3) . . . . ?
B7' B8' B4' B5' 63.2(3) . . . . ?
B7' B8' B4' B9' 100.0(3) . . . . ?
B7' B8' B12' B11' -38.0(2) . . . . ?
B7' B8' B12' B9' -137.4(2) . . . . ?
B7' B8' B12' B10' -101.7(2) . . . . ?
B7' B8' B9' B4' -100.2(2) . . . . ?
B7' B8' B9' B5' -62.2(3) . . . . ?
B7' B8' B9' B12' 37.4(2) . . . . ?
B7' B8' B9' B10' 1.6(3) . . . . ?
B7' B12' B11' C2' -39.48(19) . . . . ?
B7' B12' B11' B6' -101.8(2) . . . . ?
B7' B12' B11' B10' -139.4(2) . . . . ?
B7' B12' B9' B8' -38.6(2) . . . . ?
B7' B12' B9' B4' -0.7(3) . . . . ?
B7' B12' B9' B5' 63.5(3) . . . . ?
B7' B12' B9' B10' 101.7(2) . . . . ?
B7' B12' B10' B5' -63.0(3) . . . . ?
B7' B12' B10' B6' -0.2(3) . . . . ?
B7' B12' B10' B11' 36.8(2) . . . . ?
B7' B12' B10' B9' -100.9(2) . . . . ?
B7' B11' B10' B5' 64.0(3) . . . . ?
B7' B11' B10' B12' -36.4(2) . . . . ?
B7' B11' B10' B6' 101.7(2) . . . . ?
B7' B11' B10' B9' 1.4(3) . . . . ?
B6 C1 C3 C4 -12.6(3) . . . . ?
B6 C1 B4 Co3 -116.69(18) . . . . ?
B6 C1 B4 B8 -65.7(3) . . . . ?
B6 C1 B4 B5 38.71(19) . . . . ?
B6 C1 B4 B9 1.1(3) . . . . ?
B6 C1 C2 Co3 153.83(18) . . . . ?
B6 C1 C2 B7 102.7(2) . . . . ?
B6 C1 C2 B11 38.6(2) . . . . ?
B6 C1 B5 B4 -138.4(2) . . . . ?
B6 C1 B5 B10 -39.4(2) . . . . ?
B6 C1 B5 B9 -102.5(2) . . . . ?
B6 C2 B7 Co3 115.97(19) . . . . ?
B6 C2 B7 B8 65.1(3) . . . . ?
B6 C2 B7 B11 -35.5(2) . . . . ?
B6 C2 B7 B12 3.6(3) . . . . ?
B6 C2 B11 B7 141.0(2) . . . . ?
B6 C2 B11 B12 101.4(2) . . . . ?
B6 C2 B11 B10 38.2(2) . . . . ?
B6 B5 B10 B11 -37.7(2) . . . . ?
B6 B5 B10 B12 -100.9(2) . . . . ?
B6 B5 B10 B9 -138.2(2) . . . . ?
B6 B5 B9 B4 -97.5(2) . . . . ?
B6 B5 B9 B8 -63.6(3) . . . . ?
B6 B5 B9 B12 -0.2(3) . . . . ?
B6 B5 B9 B10 37.5(2) . . . . ?
B6 B11 B12 B7 103.3(2) . . . . ?
B6 B11 B12 B8 64.7(3) . . . . ?
B6 B11 B12 B10 -37.2(2) . . . . ?
B6 B11 B12 B9 0.8(3) . . . . ?
B6 B11 B10 B5 37.8(2) . . . . ?
B6 B11 B10 B12 138.4(2) . . . . ?
B6 B11 B10 B9 100.5(2) . . . . ?
B6 B10 B9 B4 2.3(3) . . . . ?
B6 B10 B9 B8 64.5(3) . . . . ?
B6 B10 B9 B5 -37.1(2) . . . . ?
B6 B10 B9 B12 100.8(2) . . . . ?
B8' B7' B12' B11' 138.3(2) . . . . ?
B8' B7' B12' B9' 38.3(2) . . . . ?
B8' B7' B12' B10' 101.8(3) . . . . ?
B8' B7' B11' C2' 96.1(2) . . . . ?
B8' B7' B11' B12' -37.1(2) . . . . ?
B8' B7' B11' B6' 63.7(3) . . . . ?
B8' B7' B11' B10' -0.4(3) . . . . ?
B8' B4' B5' C1' -96.5(2) . . . . ?
B8' B4' B5' B6' -63.9(3) . . . . ?
B8' B4' B5' B9' 37.2(2) . . . . ?
B8' B4' B5' B10' 0.3(3) . . . . ?
B8' B4' B9' B5' -138.1(2) . . . . ?
B8' B4' B9' B12' -37.7(2) . . . . ?
B8' B4' B9' B10' -101.4(2) . . . . ?
B8' B12' B11' C2' -1.4(3) . . . . ?
B8' B12' B11' B7' 38.1(2) . . . . ?
B8' B12' B11' B6' -63.7(3) . . . . ?
B8' B12' B11' B10' -101.4(2) . . . . ?
B8' B12' B9' B4' 37.9(2) . . . . ?
B8' B12' B9' B5' 102.1(2) . . . . ?
B8' B12' B9' B10' 140.3(2) . . . . ?
B8' B12' B10' B5' 1.9(3) . . . . ?
B8' B12' B10' B6' 64.7(3) . . . . ?
B8' B12' B10' B11' 101.7(2) . . . . ?
B8' B12' B10' B9' -36.0(2) . . . . ?
B8' B9' B10' B5' -101.3(2) . . . . ?
B8' B9' B10' B12' 35.7(2) . . . . ?
B8' B9' B10' B6' -64.5(3) . . . . ?
B8' B9' B10' B11' -1.8(3) . . . . ?
B4' C1' C2' Co3 -51.39(18) . . . . ?
B4' C1' C2' B7' 0.0(3) . . . . ?
B4' C1' C2' B6' 108.2(2) . . . . ?
B4' C1' C2' B11' 69.3(3) . . . . ?
B4' C1' B5' B6' -144.1(2) . . . . ?
B4' C1' B5' B9' -40.3(2) . . . . ?
B4' C1' B5' B10' -103.2(2) . . . . ?
B4' C1' B6' C2' -102.5(2) . . . . ?
B4' C1' B6' B5' 35.8(2) . . . . ?
B4' C1' B6' B11' -67.0(3) . . . . ?
B4' C1' B6' B10' -4.7(3) . . . . ?
B4' B8' B12' B7' 99.9(2) . . . . ?
B4' B8' B12' B11' 62.0(3) . . . . ?
B4' B8' B12' B9' -37.5(2) . . . . ?
B4' B8' B12' B10' -1.8(3) . . . . ?
B4' B8' B9' B5' 38.0(2) . . . . ?
B4' B8' B9' B12' 137.7(2) . . . . ?
B4' B8' B9' B10' 101.8(2) . . . . ?
B4' B5' B6' C1' -31.77(19) . . . . ?
B4' B5' B6' C2' 2.7(3) . . . . ?
B4' B5' B6' B11' 63.3(3) . . . . ?
B4' B5' B6' B10' 101.6(2) . . . . ?
B4' B5' B9' B8' -37.8(2) . . . . ?
B4' B5' B9' B12' -101.0(2) . . . . ?
B4' B5' B9' B10' -139.3(2) . . . . ?
B4' B5' B10' B12' -1.4(3) . . . . ?
B4' B5' B10' B6' -101.7(2) . . . . ?
B4' B5' B10' B11' -64.1(3) . . . . ?
B4' B5' B10' B9' 36.8(2) . . . . ?
B4' B9' B10' B5' -37.1(2) . . . . ?
B4' B9' B10' B12' 100.0(2) . . . . ?
B4' B9' B10' B6' -0.2(3) . . . . ?
B4' B9' B10' B11' 62.4(3) . . . . ?
B7 C2 B6 C1 -100.8(2) . . . . ?
B7 C2 B6 B5 -65.9(3) . . . . ?
B7 C2 B6 B11 35.7(2) . . . . ?
B7 C2 B6 B10 -2.8(3) . . . . ?
B7 C2 B11 B6 -141.0(2) . . . . ?
B7 C2 B11 B12 -39.6(2) . . . . ?
B7 C2 B11 B10 -102.8(2) . . . . ?
B7 B8 B12 B11 38.3(2) . . . . ?
B7 B8 B12 B10 101.8(2) . . . . ?
B7 B8 B12 B9 138.3(2) . . . . ?
B7 B8 B9 B4 97.4(2) . . . . ?
B7 B8 B9 B5 63.2(3) . . . . ?
B7 B8 B9 B12 -37.2(2) . . . . ?
B7 B8 B9 B10 -0.6(3) . . . . ?
B7 B11 B12 B8 -38.7(2) . . . . ?
B7 B11 B12 B10 -140.5(2) . . . . ?
B7 B11 B12 B9 -102.6(2) . . . . ?
B7 B11 B10 B6 -102.6(2) . . . . ?
B7 B11 B10 B5 -64.8(3) . . . . ?
B7 B11 B10 B12 35.8(2) . . . . ?
B7 B11 B10 B9 -2.1(3) . . . . ?
B7 B12 B10 B6 1.3(3) . . . . ?
B7 B12 B10 B5 64.4(3) . . . . ?
B7 B12 B10 B11 -35.7(2) . . . . ?
B7 B12 B10 B9 101.6(2) . . . . ?
B7 B12 B9 B4 -1.3(3) . . . . ?
B7 B12 B9 B8 38.0(2) . . . . ?
B7 B12 B9 B5 -63.9(3) . . . . ?
B7 B12 B9 B10 -101.5(2) . . . . ?
B8 B4 B5 C1 102.9(2) . . . . ?
B8 B4 B5 B6 66.5(3) . . . . ?
B8 B4 B5 B10 3.7(3) . . . . ?
B8 B4 B5 B9 -36.0(2) . . . . ?
B8 B4 B9 B5 142.0(2) . . . . ?
B8 B4 B9 B12 39.7(2) . . . . ?
B8 B4 B9 B10 102.5(2) . . . . ?
B8 B7 B11 C2 -97.9(2) . . . . ?
B8 B7 B11 B6 -62.3(3) . . . . ?
B8 B7 B11 B12 37.5(2) . . . . ?
B8 B7 B11 B10 1.8(3) . . . . ?
B8 B7 B12 B11 -137.2(2) . . . . ?
B8 B7 B12 B10 -101.6(2) . . . . ?
B8 B7 B12 B9 -37.8(2) . . . . ?
B8 B12 B10 B6 -63.5(3) . . . . ?
B8 B12 B10 B5 -0.5(3) . . . . ?
B8 B12 B10 B11 -100.5(3) . . . . ?
B8 B12 B10 B9 36.8(2) . . . . ?
B8 B12 B9 B4 -39.3(2) . . . . ?
B8 B12 B9 B5 -101.9(2) . . . . ?
B8 B12 B9 B10 -139.5(2) . . . . ?
B5 C1 C3 C4 56.4(3) . . . . ?
B5 C1 B4 Co3 -155.40(17) . . . . ?
B5 C1 B4 B8 -104.5(2) . . . . ?
B5 C1 B4 B9 -37.6(2) . . . . ?
B5 C1 C2 Co3 116.35(19) . . . . ?
B5 C1 C2 B6 -37.5(2) . . . . ?
B5 C1 C2 B7 65.2(3) . . . . ?
B5 C1 C2 B11 1.1(3) . . . . ?
B5 C1 B6 C2 140.2(2) . . . . ?
B5 C1 B6 B11 102.2(2) . . . . ?
B5 C1 B6 B10 39.2(2) . . . . ?
B5 B4 B8 Co3 -117.8(2) . . . . ?
B5 B4 B8 B7 -66.2(3) . . . . ?
B5 B4 B8 B12 -3.9(3) . . . . ?
B5 B4 B8 B9 35.6(2) . . . . ?
B5 B4 B9 B8 -142.0(2) . . . . ?
B5 B4 B9 B12 -102.4(2) . . . . ?
B5 B4 B9 B10 -39.5(2) . . . . ?
B5 B6 B11 C2 98.9(2) . . . . ?
B5 B6 B11 B7 63.1(3) . . . . ?
B5 B6 B11 B12 -0.9(3) . . . . ?
B5 B6 B11 B10 -38.1(2) . . . . ?
B5 B6 B10 B11 137.4(2) . . . . ?
B5 B6 B10 B12 100.2(2) . . . . ?
B5 B6 B10 B9 37.0(2) . . . . ?
B5 B10 B9 B4 39.4(2) . . . . ?
B5 B10 B9 B8 101.6(2) . . . . ?
B5 B10 B9 B12 138.0(2) . . . . ?
B11 C2 B6 C1 -136.5(2) . . . . ?
B11 C2 B6 B5 -101.6(2) . . . . ?
B11 C2 B6 B10 -38.5(2) . . . . ?
B11 C2 B7 Co3 151.46(19) . . . . ?
B11 C2 B7 B8 100.6(2) . . . . ?
B11 C2 B7 B12 39.0(2) . . . . ?
B11 B6 B5 C1 -97.1(2) . . . . ?
B11 B6 B5 B4 -61.6(3) . . . . ?
B11 B6 B5 B10 38.3(2) . . . . ?
B11 B6 B5 B9 0.7(3) . . . . ?
B11 B6 B10 B5 -137.4(2) . . . . ?
B11 B6 B10 B12 -37.2(2) . . . . ?
B11 B6 B10 B9 -100.3(2) . . . . ?
B11 B7 B8 Co3 112.28(19) . . . . ?
B11 B7 B8 B4 60.8(3) . . . . ?
B11 B7 B8 B12 -37.8(2) . . . . ?
B11 B7 B8 B9 -0.7(3) . . . . ?
B11 B7 B12 B8 137.2(2) . . . . ?
B11 B7 B12 B10 35.6(2) . . . . ?
B11 B7 B12 B9 99.4(2) . . . . ?
B11 B12 B10 B6 37.0(2) . . . . ?
B11 B12 B10 B5 100.1(2) . . . . ?
B11 B12 B10 B9 137.3(2) . . . . ?
B11 B12 B9 B4 62.2(3) . . . . ?
B11 B12 B9 B8 101.5(3) . . . . ?
B11 B12 B9 B5 -0.4(3) . . . . ?
B11 B12 B9 B10 -37.9(2) . . . . ?
B11 B10 B9 B4 -60.5(3) . . . . ?
B11 B10 B9 B8 1.7(3) . . . . ?
B11 B10 B9 B5 -99.9(2) . . . . ?
B11 B10 B9 B12 38.0(2) . . . . ?
B5' C1' C2' Co3 -120.7(2) . . . . ?
B5' C1' C2' B7' -69.4(3) . . . . ?
B5' C1' C2' B6' 38.9(2) . . . . ?
B5' C1' C2' B11' -0.1(3) . . . . ?
B5' C1' B4' Co3 153.92(18) . . . . ?
B5' C1' B4' B8' 101.6(2) . . . . ?
B5' C1' B4' B9' 39.5(2) . . . . ?
B5' C1' B6' C2' -138.3(2) . . . . ?
B5' C1' B6' B11' -102.8(2) . . . . ?
B5' C1' B6' B10' -40.5(2) . . . . ?
B5' B4' B9' B8' 138.1(2) . . . . ?
B5' B4' B9' B12' 100.5(3) . . . . ?
B5' B4' B9' B10' 36.7(2) . . . . ?
B5' B6' B11' C2' -94.8(2) . . . . ?
B5' B6' B11' B7' -63.1(3) . . . . ?
B5' B6' B11' B12' 0.4(3) . . . . ?
B5' B6' B11' B10' 38.2(2) . . . . ?
B5' B6' B10' B12' -100.1(3) . . . . ?
B5' B6' B10' B11' -137.2(3) . . . . ?
B5' B6' B10' B9' -36.7(2) . . . . ?
B5' B9' B10' B12' 137.1(2) . . . . ?
B5' B9' B10' B6' 36.8(2) . . . . ?
B5' B9' B10' B11' 99.5(2) . . . . ?
B12' B7' B8' Co3 -150.49(19) . . . . ?
B12' B7' B8' B4' -100.4(2) . . . . ?
B12' B7' B8' B9' -37.8(2) . . . . ?
B12' B7' B11' C2' 133.2(2) . . . . ?
B12' B7' B11' B6' 100.8(3) . . . . ?
B12' B7' B11' B10' 36.7(2) . . . . ?
B12' B8' B4' Co3 -111.9(2) . . . . ?
B12' B8' B4' C1' -59.7(3) . . . . ?
B12' B8' B4' B5' 0.9(3) . . . . ?
B12' B8' B4' B9' 37.7(2) . . . . ?
B12' B8' B9' B4' -137.7(2) . . . . ?
B12' B8' B9' B5' -99.7(3) . . . . ?
B12' B8' B9' B10' -35.9(2) . . . . ?
B12' B11' B10' B5' 100.3(3) . . . . ?
B12' B11' B10' B6' 138.1(2) . . . . ?
B12' B11' B10' B9' 37.8(2) . . . . ?
B12' B9' B10' B5' -137.1(2) . . . . ?
B12' B9' B10' B6' -100.2(2) . . . . ?
B12' B9' B10' B11' -37.6(2) . . . . ?
B6' C1' C2' Co3 -159.62(17) . . . . ?
B6' C1' C2' B7' -108.2(2) . . . . ?
B6' C1' C2' B11' -39.0(2) . . . . ?
B6' C1' B4' Co3 118.9(2) . . . . ?
B6' C1' B4' B8' 66.5(3) . . . . ?
B6' C1' B4' B5' -35.0(2) . . . . ?
B6' C1' B4' B9' 4.5(3) . . . . ?
B6' C1' B5' B4' 144.1(2) . . . . ?
B6' C1' B5' B9' 103.8(2) . . . . ?
B6' C1' B5' B10' 40.9(2) . . . . ?
B6' C2' B7' Co3 -120.3(2) . . . . ?
B6' C2' B7' B8' -67.2(3) . . . . ?
B6' C2' B7' B12' -5.4(3) . . . . ?
B6' C2' B7' B11' 34.9(2) . . . . ?
B6' C2' B11' B7' -144.2(2) . . . . ?
B6' C2' B11' B12' -103.8(2) . . . . ?
B6' C2' B11' B10' -41.2(2) . . . . ?
B6' B5' B9' B8' 64.1(3) . . . . ?
B6' B5' B9' B4' 101.9(2) . . . . ?
B6' B5' B9' B12' 0.9(3) . . . . ?
B6' B5' B9' B10' -37.4(2) . . . . ?
B6' B5' B10' B12' 100.4(2) . . . . ?
B6' B5' B10' B11' 37.7(2) . . . . ?
B6' B5' B10' B9' 138.6(2) . . . . ?
B6' B11' B10' B5' -37.8(2) . . . . ?
B6' B11' B10' B12' -138.1(2) . . . . ?
B6' B11' B10' B9' -100.4(2) . . . . ?
B12 B7 B8 Co3 150.06(19) . . . . ?
B12 B7 B8 B4 98.6(2) . . . . ?
B12 B7 B8 B9 37.1(2) . . . . ?
B12 B7 B11 C2 -135.4(2) . . . . ?
B12 B7 B11 B6 -99.8(2) . . . . ?
B12 B7 B11 B10 -35.7(2) . . . . ?
B12 B8 B9 B4 134.5(2) . . . . ?
B12 B8 B9 B5 100.3(2) . . . . ?
B12 B8 B9 B10 36.6(2) . . . . ?
B12 B11 B10 B6 -138.4(2) . . . . ?
B12 B11 B10 B5 -100.6(2) . . . . ?
B12 B11 B10 B9 -37.9(2) . . . . ?
B12 B10 B9 B4 -98.5(2) . . . . ?
B12 B10 B9 B8 -36.4(2) . . . . ?
B12 B10 B9 B5 -138.0(2) . . . . ?
B10 B6 B5 C1 -135.4(2) . . . . ?
B10 B6 B5 B4 -99.9(2) . . . . ?
B10 B6 B5 B9 -37.6(2) . . . . ?
B10 B6 B11 C2 137.0(2) . . . . ?
B10 B6 B11 B7 101.3(2) . . . . ?
B10 B6 B11 B12 37.2(2) . . . . ?
B10 B5 B9 B4 -135.0(2) . . . . ?
B10 B5 B9 B8 -101.1(2) . . . . ?
B10 B5 B9 B12 -37.7(2) . . . . ?
B10 B11 B12 B7 140.5(2) . . . . ?
B10 B11 B12 B8 101.9(2) . . . . ?
B10 B11 B12 B9 37.9(2) . . . . ?
B10 B12 B9 B4 100.2(2) . . . . ?
B10 B12 B9 B8 139.5(2) . . . . ?
B10 B12 B9 B5 37.6(2) . . . . ?
B11' C2' B7' Co3 -155.21(19) . . . . ?
B11' C2' B7' B8' -102.1(2) . . . . ?
B11' C2' B7' B12' -40.3(2) . . . . ?
B11' C2' B6' C1' 138.4(2) . . . . ?
B11' C2' B6' B5' 103.0(2) . . . . ?
B11' C2' B6' B10' 41.0(2) . . . . ?
B11' B7' B8' Co3 -113.44(19) . . . . ?
B11' B7' B8' B4' -63.4(3) . . . . ?
B11' B7' B8' B12' 37.1(2) . . . . ?
B11' B7' B8' B9' -0.7(3) . . . . ?
B11' B7' B12' B8' -138.3(2) . . . . ?
B11' B7' B12' B9' -100.0(3) . . . . ?
B11' B7' B12' B10' -36.5(2) . . . . ?
B11' B12' B9' B8' -102.7(2) . . . . ?
B11' B12' B9' B4' -64.8(3) . . . . ?
B11' B12' B9' B5' -0.6(3) . . . . ?
B11' B12' B9' B10' 37.6(2) . . . . ?
B11' B12' B10' B5' -99.8(2) . . . . ?
B11' B12' B10' B6' -37.0(2) . . . . ?
B11' B12' B10' B9' -137.7(2) . . . . ?
B11' B6' B10' B5' 137.2(3) . . . . ?
B11' B6' B10' B12' 37.1(2) . . . . ?
B11' B6' B10' B9' 100.5(3) . . . . ?
B9' B8' B4' Co3 -149.6(2) . . . . ?
B9' B8' B4' C1' -97.4(2) . . . . ?
B9' B8' B4' B5' -36.8(2) . . . . ?
B9' B8' B12' B7' 137.4(2) . . . . ?
B9' B8' B12' B11' 99.5(2) . . . . ?
B9' B8' B12' B10' 35.8(2) . . . . ?
B9' B4' B5' C1' -133.7(2) . . . . ?
B9' B4' B5' B6' -101.1(2) . . . . ?
B9' B4' B5' B10' -37.0(2) . . . . ?
B9' B5' B6' C1' -95.9(2) . . . . ?
B9' B5' B6' C2' -61.4(3) . . . . ?
B9' B5' B6' B11' -0.8(3) . . . . ?
B9' B5' B6' B10' 37.5(2) . . . . ?
B9' B5' B10' B12' -38.2(2) . . . . ?
B9' B5' B10' B6' -138.6(2) . . . . ?
B9' B5' B10' B11' -100.9(3) . . . . ?
B9' B12' B11' C2' 62.4(3) . . . . ?
B9' B12' B11' B7' 101.9(2) . . . . ?
B9' B12' B11' B6' 0.2(3) . . . . ?
B9' B12' B11' B10' -37.5(2) . . . . ?
B9' B12' B10' B5' 37.9(2) . . . . ?
B9' B12' B10' B6' 100.7(2) . . . . ?
B9' B12' B10' B11' 137.7(2) . . . . ?
B9 B4 B8 Co3 -153.40(19) . . . . ?
B9 B4 B8 B7 -101.8(2) . . . . ?
B9 B4 B8 B12 -39.5(2) . . . . ?
B9 B4 B5 C1 138.9(2) . . . . ?
B9 B4 B5 B6 102.5(2) . . . . ?
B9 B4 B5 B10 39.8(2) . . . . ?
B9 B8 B12 B7 -138.3(2) . . . . ?
B9 B8 B12 B11 -100.1(2) . . . . ?
B9 B8 B12 B10 -36.5(2) . . . . ?
B9 B5 B10 B6 138.2(2) . . . . ?
B9 B5 B10 B11 100.6(2) . . . . ?
B9 B5 B10 B12 37.3(2) . . . . ?
B9 B12 B10 B6 -100.3(2) . . . . ?
B9 B12 B10 B5 -37.2(2) . . . . ?
B9 B12 B10 B11 -137.3(2) . . . . ?
B10' B5' B6' C1' -133.4(2) . . . . ?
B10' B5' B6' C2' -98.9(2) . . . . ?
B10' B5' B6' B11' -38.3(2) . . . . ?
B10' B5' B9' B8' 101.5(3) . . . . ?
B10' B5' B9' B4' 139.3(2) . . . . ?
B10' B5' B9' B12' 38.3(2) . . . . ?
B10' B12' B11' C2' 100.0(2) . . . . ?
B10' B12' B11' B7' 139.4(2) . . . . ?
B10' B12' B11' B6' 37.7(2) . . . . ?
B10' B12' B9' B8' -140.3(2) . . . . ?
B10' B12' B9' B4' -102.3(2) . . . . ?
B10' B12' B9' B5' -38.2(2) . . . . ?
B10' B6' B11' C2' -133.0(2) . . . . ?
B10' B6' B11' B7' -101.3(3) . . . . ?
B10' B6' B11' B12' -37.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.368
_oxdiff_exptl_absorpt_empirical_full_min 0.767
####################################################################### 
# 
# 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_gr752_100-gg
_database_code_depnum_ccdc_archive 'CCDC 2313358'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Czech Academy of Science
Czech Republic
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-12-07
_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         'C8 H26 B18 Co, C H2 Cl2, C4 H12 N'
_chemical_formula_sum            'C13 H40 B18 Cl2 Co N'
_chemical_formula_weight         534.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O B 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'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3274(4)
_cell_length_b                   12.8952(3)
_cell_length_c                   14.3700(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.088(3)
_cell_angle_gamma                90
_cell_volume                     2684.07(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19431
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      79.7810
_cell_measurement_theta_min      3.0300
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.302
_exptl_absorpt_coefficient_mu    6.855
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
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    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 1 2 0.0430
-3 -1 -7 0.0644
-5 0 9 0.0520
2 -8 0 0.0157
0 8 4 0.0284
-3 7 -4 0.0429
-10 -1 3 0.1171
7 1 -8 0.1272
-4 -7 4 0.0526
-3 -8 2 0.0396
-2 -7 -3 0.0362
2 8 -1 0.0423

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.057
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
8.4329 1.1930 1.9146 -0.1503 -0.6382 0.7550
-3.2178 -0.6453 -7.3235 0.0009 0.0191 -0.9998
-4.5510 -0.3480 9.2271 0.1691 0.6937 0.7002
1.6806 -8.2149 0.2960 -0.9701 0.2327 0.0697
0.1646 7.5628 3.7273 0.8550 -0.2060 0.4760
-2.8575 6.7374 -3.6988 0.8285 -0.1979 -0.5239
-9.8397 -1.2334 2.8798 0.2205 0.9183 -0.3288
7.3165 0.7655 -8.1659 -0.2131 -0.8888 -0.4057
-3.9911 -7.2494 3.8450 -0.6465 0.7566 0.0978
-2.6384 -8.0295 1.6489 -0.7920 0.6077 -0.0589
-2.1738 -7.1535 -3.4848 -0.7383 0.3529 -0.5748
1.6462 8.2314 -1.1460 0.8516 -0.5216 0.0514

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.586
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_min         3.051
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  18.00   0.50    6.00    --  -49.39  71.00 130.00  164
  2  ω   -111.00 -44.00   0.50    6.00    --  -49.39 -71.00   0.00  134
  3  ω    -12.00  67.00   0.50    6.00    --   49.39 -71.00   0.00  158
  4  ω     36.00 117.00   0.50    6.00    --   49.39  71.00 130.00  162
  5  ω   -141.00-116.00   0.50   24.00    --  -90.00 -71.00   0.00   50
  6  ω    -57.00 -31.00   0.50   24.00    --  -90.00  71.00 130.00   52
  7  ω     97.00 176.00   0.50   24.00    --  111.50  71.00 130.00  158
  8  ω     41.00  67.00   0.50   24.00    --  111.50 -71.00   0.00   52
  9  ω   -118.00 -93.00   0.50    6.00    --  -49.39-125.00 -60.00   50
 10  ω   -121.00 -96.00   0.50    6.00    --  -49.39 -57.00  60.00   50
 11  ω   -118.00 -93.00   0.50    6.00    --  -49.39-125.00 120.00   50
 12  ω   -118.00 -93.00   0.50    6.00    --  -49.39-125.00 -90.00   50
 13  ω   -121.00 -96.00   0.50    6.00    --  -49.39 -57.00 -60.00   50
 14  ω   -117.00 -92.00   0.50    6.00    --  -49.39-125.00-180.00   50
 15  ω   -121.00 -96.00   0.50    6.00    --  -49.39 -57.00-150.00   50
 16  ω     94.00 119.00   0.50    6.00    --   49.39  57.00  60.00   50
 17  ω    -18.00  22.00   0.50    6.00    --   49.39 -19.00  60.00   80
 18  ω     40.00  83.00   0.50    6.00    --   49.39-125.00  30.00   86
 19  ω   -151.00-126.00   0.50   24.00    --  -90.00 -77.00  60.00   50
 20  ω    -50.00 -20.00   0.50   24.00    --  -90.00  45.00 -90.00   60
 21  ω    -50.00 -19.00   0.50   24.00    --  -90.00  45.00 -60.00   62
 22  ω     82.00 110.00   0.50   24.00    --  111.50-125.00-150.00   56
 23  ω     43.00  69.00   0.50   24.00    --  111.50-125.00-150.00   52
 24  ω     77.00 106.00   0.50   24.00    --  111.50-106.00 -36.67   58
 25  ω     42.00  67.00   0.50   24.00    --  111.50 -61.00-120.00   50
 26  ω     46.00  75.00   0.50   24.00    --  111.50 -94.00   0.00   58
 27  ω     41.00  72.00   0.50   24.00    --  111.50 -61.00-180.00   62
 28  ω     44.00  71.00   0.50   24.00    --  111.50-106.00 -36.67   54
 29  ω     46.00  72.00   0.50   24.00    --  111.50 -61.00  60.00   52
 30  ω     66.00 111.00   0.50   24.00    --  111.50-125.00 -60.00   90
 31  ω     46.00  72.00   0.50   24.00    --  111.50 -94.00-180.00   52
 32  ω     79.00 104.00   0.50   24.00    --  111.50 -94.00   0.00   50
 33  ω     80.00 105.00   0.50   24.00    --  111.50 -94.00 -30.00   50
 34  ω     44.00 106.00   0.50   24.00    --  111.50-125.00-120.00  124
 35  ω    107.00 137.00   0.50   24.00    --  111.50  45.00-120.00   60
 36  ω     41.00  72.00   0.50   24.00    --  111.50 -61.00 -60.00   62
 37  ω     44.00  82.00   0.50   24.00    --  111.50-125.00-180.00   76
 38  ω    106.00 154.00   0.50   24.00    --  111.50  30.00 120.00   96
 39  ω    133.00 160.00   0.50   24.00    --  111.50   0.00  30.00   54
 40  ω    109.00 177.00   0.50   24.00    --  111.50  15.00  60.00  136
 41  ω     47.00 120.00   0.50   24.00    --  111.50   0.00  30.00  146
 42  ω    132.00 178.00   0.50   24.00    --  111.50  61.00  30.00   92
 43  ω     48.00 104.00   0.50   24.00    --  111.50 -94.00 120.00  112
 44  ω    102.00 174.00   0.50   24.00    --  111.50  45.00 -30.00  144
 45  ω     44.00  69.00   0.50   24.00    --  111.50 -94.00  90.00   50
 46  ω     72.00 102.00   0.50   24.00    --  111.50 -94.00  90.00   60
 47  ω     80.00 105.00   0.50   24.00    --  111.50 -94.00  60.00   50
 48  ω     75.00 105.00   0.50   24.00    --  111.50 -94.00  30.00   60
 49  ω     45.00 109.00   0.50   24.00    --  111.50-125.00 -30.00  128
 50  ω     43.00  68.00   0.50   24.00    --  111.50 -61.00   0.00   50
 51  ω     62.00  96.00   0.50   24.00    --  111.50 -94.00-120.00   68
 52  ω     41.00  72.00   0.50   24.00    --  111.50 -94.00  60.00   62
 53  ω    104.00 172.00   0.50   24.00    --  111.50  30.00  90.00  136
 54  ω    109.00 145.00   0.50   24.00    --  111.50  77.00-180.00   72
 55  ω     44.00 111.00   0.50   24.00    --  111.50-125.00 -90.00  134
 56  ω     79.00 104.00   0.50   24.00    --  111.50 -94.00-180.00   50
 57  ω     79.00 104.00   0.50   24.00    --  111.50 -94.00 -60.00   50
 58  ω    122.00 148.00   0.50   24.00    --  111.50  77.00-120.00   52
 59  ω     41.00  68.00   0.50   24.00    --  111.50 -61.00 150.00   54
;
_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      -0.0347723000
_diffrn_orient_matrix_UB_12      0.1111639000
_diffrn_orient_matrix_UB_13      0.0053640000
_diffrn_orient_matrix_UB_21      -0.0776185000
_diffrn_orient_matrix_UB_22      -0.0429305000
_diffrn_orient_matrix_UB_23      0.0352774000
_diffrn_orient_matrix_UB_31      0.0638816000
_diffrn_orient_matrix_UB_32      0.0084663000
_diffrn_orient_matrix_UB_33      0.1077073000
_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                4390
_reflns_number_total             4743
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_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    ?
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4743
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.056
_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)+(0.0506P)²+1.4523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C31B, N28, C32A, C30A, C30B, C29, C31A, C32B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(2)
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(2)
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(3)
 Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C5(H5A,H5B), C3(H3A,H3B), C11(H11A,H11B)
4.b Idealised Me refined as rotating group:
 C31A(H31A,H31B,H31C), C30A(H30A,H30B,H30C), C32A(H32A,H32B,H32C), C31B(H31D,
 H31E,H31F), C30B(H30D,H30E,H30F), C32B(H32D,H32E,H32F), C29(H29A,H29B,H29C)
4.c Boron cage BH refined with riding coordinates:
 C2'(H2'), C2(H2), B6'(H6'), B5(H5), B4'(H4'), B10'(H10'), B5'(H5'),
 B11'(H11'), B4(H4), B12'(H12'), B8'(H8'), B9'(H9'), B11(H11), B6(H6), B9(H9),
 B12(H12), B10(H10), B8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.68987(2) 0.98060(2) 0.25974(2) 0.02140(11) Uani 1 1 d . . . . .
C2' C 0.55841(14) 0.97816(15) 0.26109(14) 0.0245(4) Uani 1 1 d . . . . .
H2' H 0.514827 1.021258 0.194425 0.029 Uiso 1 1 calc R U . . .
C2 C 0.65806(14) 1.08705(16) 0.14961(15) 0.0294(4) Uani 1 1 d . . . . .
H2 H 0.587366 1.117967 0.140042 0.035 Uiso 1 1 calc R U . . .
B6' B 0.52725(16) 0.99350(19) 0.36399(17) 0.0265(5) Uani 1 1 d . . . . .
H6' H 0.469504 1.043813 0.369321 0.032 Uiso 1 1 calc R U . . .
C4 C 0.57962(14) 0.81211(16) 0.13649(15) 0.0280(4) Uani 1 1 d . . . . .
H4A H 0.624176 0.755849 0.138599 0.034 Uiso 1 1 calc R U . . .
H4B H 0.516602 0.782538 0.111909 0.034 Uiso 1 1 calc R U . . .
C1 C 0.67278(14) 0.96740(16) 0.11358(15) 0.0265(4) Uani 1 1 d . . . . .
B5 B 0.76229(18) 0.9677(2) 0.0678(2) 0.0321(5) Uani 1 1 d . . . . .
H5 H 0.766328 0.915412 0.007118 0.039 Uiso 1 1 calc R U . . .
B4' B 0.72362(16) 0.96403(18) 0.41204(17) 0.0274(5) Uani 1 1 d . . . . .
H4' H 0.794640 0.993430 0.452731 0.033 Uiso 1 1 calc R U . . .
B7 B 0.74681(16) 1.12557(18) 0.25197(18) 0.0289(5) Uani 1 1 d . . . . .
C1' C 0.63063(13) 1.04109(15) 0.35584(14) 0.0248(4) Uani 1 1 d . . . . .
C6 C 0.63658(14) 1.15939(16) 0.35221(16) 0.0294(4) Uani 1 1 d . . . . .
H6A H 0.634889 1.188634 0.415293 0.035 Uiso 1 1 calc R U . . .
H6B H 0.582263 1.186110 0.299004 0.035 Uiso 1 1 calc R U . . .
B10' B 0.55477(17) 0.87280(19) 0.42578(17) 0.0295(5) Uani 1 1 d . . . . .
H10' H 0.515567 0.841566 0.473158 0.035 Uiso 1 1 calc R U . . .
C5 C 0.72519(14) 1.19577(16) 0.33398(17) 0.0331(5) Uani 1 1 d . . . . .
H5A H 0.777705 1.191815 0.396249 0.040 Uiso 1 1 calc R U . . .
H5B H 0.718014 1.268989 0.312067 0.040 Uiso 1 1 calc R U . . .
B5' B 0.63139(17) 0.98063(19) 0.46160(18) 0.0294(5) Uani 1 1 d . . . . .
H5' H 0.642328 1.021990 0.533061 0.035 Uiso 1 1 calc R U . . .
B11' B 0.50720(16) 0.87651(18) 0.29571(17) 0.0266(5) Uani 1 1 d . . . . .
H11' H 0.435251 0.849224 0.255958 0.032 Uiso 1 1 calc R U . . .
B4 B 0.77570(16) 0.91931(19) 0.18792(17) 0.0282(5) Uani 1 1 d . . . . .
H4 H 0.790267 0.835036 0.204860 0.034 Uiso 1 1 calc R U . . .
B12' B 0.59902(17) 0.78989(18) 0.35184(17) 0.0289(5) Uani 1 1 d . . . . .
H12' H 0.588003 0.703963 0.350340 0.035 Uiso 1 1 calc R U . . .
B8' B 0.70538(16) 0.84380(18) 0.34529(17) 0.0271(5) Uani 1 1 d . . . . .
H8' H 0.763547 0.792655 0.342539 0.033 Uiso 1 1 calc R U . . .
B9' B 0.67649(17) 0.85515(19) 0.45557(17) 0.0304(5) Uani 1 1 d . . . . .
H9' H 0.717312 0.812406 0.523759 0.036 Uiso 1 1 calc R U . . .
B11 B 0.73417(17) 1.1726(2) 0.12951(19) 0.0345(5) Uani 1 1 d . . . . .
H11 H 0.719027 1.256155 0.109625 0.041 Uiso 1 1 calc R U . . .
B6 B 0.68512(17) 1.0727(2) 0.04345(18) 0.0326(5) Uani 1 1 d . . . . .
H6 H 0.637297 1.089737 -0.032527 0.039 Uiso 1 1 calc R U . . .
B9 B 0.86052(18) 1.0018(2) 0.1693(2) 0.0349(6) Uani 1 1 d . . . . .
H9 H 0.930945 0.972197 0.175741 0.042 Uiso 1 1 calc R U . . .
C3 C 0.58923(14) 0.89784(17) 0.06668(15) 0.0293(4) Uani 1 1 d . . . . .
H3A H 0.595140 0.865801 0.006415 0.035 Uiso 1 1 calc R U . . .
H3B H 0.532589 0.940808 0.047025 0.035 Uiso 1 1 calc R U . . .
B12 B 0.84320(17) 1.1296(2) 0.2082(2) 0.0351(6) Uani 1 1 d . . . . .
H12 H 0.901456 1.185130 0.240581 0.042 Uiso 1 1 calc R U . . .
B7' B 0.59858(15) 0.85760(17) 0.24417(16) 0.0241(4) Uani 1 1 d . . . . .
B10 B 0.80519(18) 1.0975(2) 0.0799(2) 0.0376(6) Uani 1 1 d . . . . .
H10 H 0.838800 1.131239 0.028354 0.045 Uiso 1 1 calc R U . . .
B8 B 0.82751(17) 1.01828(18) 0.2764(2) 0.0310(5) Uani 1 1 d . . . . .
H8 H 0.877159 1.001040 0.351457 0.037 Uiso 1 1 calc R U . . .
Cl1 Cl 0.94217(5) 0.73164(5) 0.56746(5) 0.05598(18) Uani 1 1 d . . . . .
Cl2 Cl 1.02754(5) 0.81309(6) 0.42871(6) 0.0650(2) Uani 1 1 d . . . . .
C11 C 0.96921(19) 0.8434(2) 0.5120(2) 0.0473(6) Uani 1 1 d . . . . .
H11A H 0.911536 0.881005 0.476770 0.057 Uiso 1 1 calc R U . . .
H11B H 1.008299 0.889866 0.563773 0.057 Uiso 1 1 calc R U . . .
N28 N 0.83649(12) 0.52518(13) 0.27454(13) 0.0294(4) Uani 1 1 d . . . . .
C31A C 0.8959(5) 0.5450(14) 0.3795(5) 0.061(3) Uani 0.60(3) 1 d . . P A 1
H31A H 0.961130 0.541196 0.384600 0.092 Uiso 0.60(3) 1 calc R U P A 1
H31B H 0.882766 0.492667 0.422584 0.092 Uiso 0.60(3) 1 calc R U P A 1
H31C H 0.882355 0.614151 0.399684 0.092 Uiso 0.60(3) 1 calc R U P A 1
C30A C 0.8535(7) 0.4181(6) 0.2510(16) 0.081(4) Uani 0.60(3) 1 d . . P A 1
H30A H 0.835960 0.370526 0.295070 0.121 Uiso 0.60(3) 1 calc R U P A 1
H30B H 0.919160 0.409232 0.259572 0.121 Uiso 0.60(3) 1 calc R U P A 1
H30C H 0.816691 0.402813 0.182586 0.121 Uiso 0.60(3) 1 calc R U P A 1
C32A C 0.8642(7) 0.5954(14) 0.2102(9) 0.073(3) Uani 0.57(3) 1 d . . P A 1
H32A H 0.929028 0.582787 0.216739 0.109 Uiso 0.57(3) 1 calc R U P A 1
H32B H 0.856954 0.667264 0.228715 0.109 Uiso 0.57(3) 1 calc R U P A 1
H32C H 0.825472 0.583643 0.141809 0.109 Uiso 0.57(3) 1 calc R U P A 1
C31B C 0.8749(12) 0.486(2) 0.3703(12) 0.069(5) Uani 0.40(3) 1 d . . P A 2
H31D H 0.868870 0.538163 0.417681 0.103 Uiso 0.40(3) 1 calc R U P A 2
H31E H 0.940420 0.470788 0.383092 0.103 Uiso 0.40(3) 1 calc R U P A 2
H31F H 0.842455 0.422815 0.377174 0.103 Uiso 0.40(3) 1 calc R U P A 2
C30B C 0.8504(10) 0.452(2) 0.1993(13) 0.084(6) Uani 0.40(3) 1 d . . P A 2
H30D H 0.826653 0.383714 0.207537 0.126 Uiso 0.40(3) 1 calc R U P A 2
H30E H 0.916356 0.447494 0.207987 0.126 Uiso 0.40(3) 1 calc R U P A 2
H30F H 0.817141 0.478653 0.133140 0.126 Uiso 0.40(3) 1 calc R U P A 2
C32B C 0.8803(10) 0.6238(8) 0.261(3) 0.081(6) Uani 0.43(3) 1 d . . P A 2
H32D H 0.945722 0.611844 0.270849 0.122 Uiso 0.43(3) 1 calc R U P A 2
H32E H 0.874548 0.674495 0.310012 0.122 Uiso 0.43(3) 1 calc R U P A 2
H32F H 0.849535 0.650595 0.194954 0.122 Uiso 0.43(3) 1 calc R U P A 2
C29 C 0.73615(17) 0.5419(2) 0.2594(2) 0.0534(7) Uani 1 1 d . . . B 2
H29A H 0.727915 0.608734 0.288035 0.080 Uiso 1 1 calc R U . B 2
H29B H 0.713360 0.486093 0.291630 0.080 Uiso 1 1 calc R U . B 2
H29C H 0.701496 0.541993 0.188785 0.080 Uiso 1 1 calc R U . B 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' 2.022(2) . ?
Co3 C2 2.030(2) . ?
Co3 C1 2.037(2) . ?
Co3 B4' 2.089(2) . ?
Co3 B7 2.081(2) . ?
Co3 C1' 2.039(2) . ?
Co3 B4 2.076(2) . ?
Co3 B8' 2.119(2) . ?
Co3 B7' 2.078(2) . ?
Co3 B8 2.101(2) . ?
C2' H2' 1.1200 . ?
C2' B6' 1.708(3) . ?
C2' C1' 1.659(3) . ?
C2' B11' 1.684(3) . ?
C2' B7' 1.718(3) . ?
C2 H2 1.1200 . ?
C2 C1 1.666(3) . ?
C2 B7 1.718(3) . ?
C2 B11 1.697(3) . ?
C2 B6 1.717(3) . ?
B6' H6' 1.1200 . ?
B6' C1' 1.739(3) . ?
B6' B10' 1.773(3) . ?
B6' B5' 1.755(3) . ?
B6' B11' 1.771(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.532(3) . ?
C4 B7' 1.590(3) . ?
C1 B5 1.704(3) . ?
C1 B4 1.706(3) . ?
C1 B6 1.737(3) . ?
C1 C3 1.528(3) . ?
B5 H5 1.1200 . ?
B5 B4 1.783(3) . ?
B5 B6 1.756(4) . ?
B5 B9 1.775(4) . ?
B5 B10 1.786(4) . ?
B4' H4' 1.1200 . ?
B4' C1' 1.708(3) . ?
B4' B5' 1.792(3) . ?
B4' B8' 1.796(3) . ?
B4' B9' 1.783(3) . ?
B7 C5 1.604(3) . ?
B7 B11 1.811(4) . ?
B7 B12 1.786(4) . ?
B7 B8 1.812(3) . ?
C1' C6 1.530(3) . ?
C1' B5' 1.705(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.538(3) . ?
B10' H10' 1.1200 . ?
B10' B5' 1.784(3) . ?
B10' B11' 1.771(3) . ?
B10' B12' 1.790(3) . ?
B10' B9' 1.787(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
B5' H5' 1.1200 . ?
B5' B9' 1.773(3) . ?
B11' H11' 1.1200 . ?
B11' B12' 1.771(3) . ?
B11' B7' 1.802(3) . ?
B4 H4 1.1200 . ?
B4 B9 1.767(3) . ?
B4 B8 1.793(3) . ?
B12' H12' 1.1200 . ?
B12' B8' 1.803(3) . ?
B12' B9' 1.784(3) . ?
B12' B7' 1.775(3) . ?
B8' H8' 1.1200 . ?
B8' B9' 1.786(3) . ?
B8' B7' 1.808(3) . ?
B9' H9' 1.1200 . ?
B11 H11 1.1200 . ?
B11 B6 1.774(4) . ?
B11 B12 1.773(4) . ?
B11 B10 1.771(4) . ?
B6 H6 1.1200 . ?
B6 B10 1.770(4) . ?
B9 H9 1.1200 . ?
B9 B12 1.788(4) . ?
B9 B10 1.782(4) . ?
B9 B8 1.784(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
B12 H12 1.1200 . ?
B12 B10 1.791(4) . ?
B12 B8 1.798(4) . ?
B10 H10 1.1200 . ?
B8 H8 1.1200 . ?
Cl1 C11 1.761(3) . ?
Cl2 C11 1.756(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N28 C31A 1.507(6) . ?
N28 C30A 1.466(7) . ?
N28 C32A 1.454(9) . ?
N28 C31B 1.401(10) . ?
N28 C30B 1.498(10) . ?
N28 C32B 1.479(10) . ?
N28 C29 1.497(3) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 C2 91.83(8) . . ?
C2' Co3 C1 102.48(8) . . ?
C2' Co3 B4' 83.94(9) . . ?
C2' Co3 B7 116.82(9) . . ?
C2' Co3 C1' 48.21(8) . . ?
C2' Co3 B4 142.62(8) . . ?
C2' Co3 B8' 84.52(9) . . ?
C2' Co3 B7' 49.54(8) . . ?
C2' Co3 B8 165.78(9) . . ?
C2 Co3 C1 48.37(8) . . ?
C2 Co3 B4' 143.13(9) . . ?
C2 Co3 B7 49.38(8) . . ?
C2 Co3 C1' 102.86(8) . . ?
C2 Co3 B4 84.24(9) . . ?
C2 Co3 B8' 165.48(9) . . ?
C2 Co3 B7' 116.78(8) . . ?
C2 Co3 B8 84.77(9) . . ?
C1 Co3 B4' 167.46(9) . . ?
C1 Co3 B7 86.25(9) . . ?
C1 Co3 C1' 142.61(8) . . ?
C1 Co3 B4 49.02(9) . . ?
C1 Co3 B8' 118.75(9) . . ?
C1 Co3 B7' 88.29(8) . . ?
C1 Co3 B8 85.57(9) . . ?
B4' Co3 B8' 50.54(9) . . ?
B4' Co3 B8 90.50(10) . . ?
B7 Co3 B4' 100.58(9) . . ?
B7 Co3 B8' 144.04(9) . . ?
B7 Co3 B8 51.35(9) . . ?
C1' Co3 B4' 48.87(8) . . ?
C1' Co3 B7 88.86(9) . . ?
C1' Co3 B4 167.72(9) . . ?
C1' Co3 B8' 85.17(9) . . ?
C1' Co3 B7' 86.08(8) . . ?
C1' Co3 B8 119.15(9) . . ?
B4 Co3 B4' 120.13(9) . . ?
B4 Co3 B7 88.30(10) . . ?
B4 Co3 B8' 90.13(9) . . ?
B4 Co3 B7' 99.77(9) . . ?
B4 Co3 B8 50.86(9) . . ?
B7' Co3 B4' 87.82(9) . . ?
B7' Co3 B7 163.55(9) . . ?
B7' Co3 B8' 51.01(9) . . ?
B7' Co3 B8 143.56(9) . . ?
B8 Co3 B8' 102.03(10) . . ?
Co3 C2' H2' 107.6 . . ?
B6' C2' Co3 124.64(13) . . ?
B6' C2' H2' 115.2 . . ?
B6' C2' B7' 116.23(16) . . ?
C1' C2' Co3 66.46(10) . . ?
C1' C2' H2' 120.7 . . ?
C1' C2' B6' 62.17(12) . . ?
C1' C2' B11' 112.87(15) . . ?
C1' C2' B7' 112.63(15) . . ?
B11' C2' Co3 125.25(14) . . ?
B11' C2' H2' 115.7 . . ?
B11' C2' B6' 62.94(13) . . ?
B11' C2' B7' 63.96(13) . . ?
B7' C2' Co3 66.94(10) . . ?
B7' C2' H2' 118.0 . . ?
Co3 C2 H2 108.2 . . ?
C1 C2 Co3 66.03(10) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 B7 112.58(16) . . ?
C1 C2 B11 112.22(17) . . ?
C1 C2 B6 61.78(13) . . ?
B7 C2 Co3 66.86(11) . . ?
B7 C2 H2 117.7 . . ?
B11 C2 Co3 124.66(14) . . ?
B11 C2 H2 116.0 . . ?
B11 C2 B7 64.03(14) . . ?
B11 C2 B6 62.59(14) . . ?
B6 C2 Co3 123.60(15) . . ?
B6 C2 H2 115.8 . . ?
B6 C2 B7 115.99(17) . . ?
C2' B6' H6' 125.3 . . ?
C2' B6' C1' 57.54(12) . . ?
C2' B6' B10' 104.11(16) . . ?
C2' B6' B5' 104.02(16) . . ?
C2' B6' B11' 57.89(12) . . ?
C1' B6' H6' 123.9 . . ?
C1' B6' B10' 105.71(16) . . ?
C1' B6' B5' 58.42(13) . . ?
C1' B6' B11' 105.08(15) . . ?
B10' B6' H6' 122.6 . . ?
B5' B6' H6' 122.2 . . ?
B5' B6' B10' 60.75(14) . . ?
B5' B6' B11' 108.06(17) . . ?
B11' B6' H6' 122.2 . . ?
B11' B6' B10' 59.96(13) . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 B7' 110.18(16) . . ?
B7' C4 H4A 109.6 . . ?
B7' C4 H4B 109.6 . . ?
C2 C1 Co3 65.60(10) . . ?
C2 C1 B5 109.01(16) . . ?
C2 C1 B4 109.48(15) . . ?
C2 C1 B6 60.55(13) . . ?
B5 C1 Co3 123.33(14) . . ?
B5 C1 B4 63.03(14) . . ?
B5 C1 B6 61.33(14) . . ?
B4 C1 Co3 66.67(11) . . ?
B4 C1 B6 113.17(16) . . ?
B6 C1 Co3 122.08(14) . . ?
C3 C1 Co3 108.09(13) . . ?
C3 C1 C2 120.10(17) . . ?
C3 C1 B5 119.70(17) . . ?
C3 C1 B4 122.19(17) . . ?
C3 C1 B6 115.93(17) . . ?
C1 B5 H5 123.7 . . ?
C1 B5 B4 58.54(13) . . ?
C1 B5 B6 60.26(13) . . ?
C1 B5 B9 104.89(18) . . ?
C1 B5 B10 106.36(18) . . ?
B4 B5 H5 121.7 . . ?
B4 B5 B10 108.14(18) . . ?
B6 B5 H5 120.9 . . ?
B6 B5 B4 108.64(17) . . ?
B6 B5 B9 107.93(18) . . ?
B6 B5 B10 59.97(14) . . ?
B9 B5 H5 122.8 . . ?
B9 B5 B4 59.55(14) . . ?
B9 B5 B10 60.07(15) . . ?
B10 B5 H5 121.9 . . ?
Co3 B4' H4' 112.2 . . ?
C1' B4' Co3 64.06(10) . . ?
C1' B4' H4' 124.6 . . ?
C1' B4' B5' 58.24(13) . . ?
C1' B4' B8' 106.83(16) . . ?
C1' B4' B9' 104.64(16) . . ?
B5' B4' Co3 116.56(14) . . ?
B5' B4' H4' 120.7 . . ?
B5' B4' B8' 108.07(17) . . ?
B8' B4' Co3 65.60(10) . . ?
B8' B4' H4' 121.7 . . ?
B9' B4' Co3 117.27(14) . . ?
B9' B4' H4' 121.3 . . ?
B9' B4' B5' 59.46(13) . . ?
B9' B4' B8' 59.84(13) . . ?
C2 B7 Co3 63.75(10) . . ?
C2 B7 B11 57.42(13) . . ?
C2 B7 B12 102.81(17) . . ?
C2 B7 B8 104.15(16) . . ?
C5 B7 Co3 106.05(15) . . ?
C5 B7 C2 119.74(18) . . ?
C5 B7 B11 122.89(18) . . ?
C5 B7 B12 129.47(18) . . ?
C5 B7 B8 125.47(18) . . ?
B11 B7 Co3 116.05(14) . . ?
B11 B7 B8 107.05(18) . . ?
B12 B7 Co3 117.05(15) . . ?
B12 B7 B11 59.06(14) . . ?
B12 B7 B8 59.98(14) . . ?
B8 B7 Co3 64.88(11) . . ?
C2' C1' Co3 65.33(10) . . ?
C2' C1' B6' 60.29(12) . . ?
C2' C1' B4' 109.46(15) . . ?
C2' C1' B5' 108.43(15) . . ?
B6' C1' Co3 121.87(13) . . ?
B4' C1' Co3 67.07(10) . . ?
B4' C1' B6' 113.62(16) . . ?
C6 C1' Co3 108.27(14) . . ?
C6 C1' C2' 119.40(16) . . ?
C6 C1' B6' 114.83(16) . . ?
C6 C1' B4' 123.11(17) . . ?
C6 C1' B5' 120.21(17) . . ?
B5' C1' Co3 123.64(13) . . ?
B5' C1' B6' 61.26(13) . . ?
B5' C1' B4' 63.33(13) . . ?
C1' C6 H6A 109.2 . . ?
C1' C6 H6B 109.2 . . ?
C1' C6 C5 112.07(17) . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
B6' B10' H10' 122.2 . . ?
B6' B10' B5' 59.11(13) . . ?
B6' B10' B12' 107.54(16) . . ?
B6' B10' B9' 106.89(17) . . ?
B5' B10' H10' 122.6 . . ?
B5' B10' B12' 107.18(17) . . ?
B5' B10' B9' 59.53(14) . . ?
B11' B10' B6' 59.96(13) . . ?
B11' B10' H10' 122.3 . . ?
B11' B10' B5' 106.76(16) . . ?
B11' B10' B12' 59.65(13) . . ?
B11' B10' B9' 107.07(16) . . ?
B12' B10' H10' 121.9 . . ?
B9' B10' H10' 122.3 . . ?
B9' B10' B12' 59.84(13) . . ?
B7 C5 H5A 109.4 . . ?
B7 C5 H5B 109.4 . . ?
C6 C5 B7 111.04(17) . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
B6' B5' B4' 108.86(16) . . ?
B6' B5' B10' 60.14(14) . . ?
B6' B5' H5' 120.8 . . ?
B6' B5' B9' 108.34(17) . . ?
B4' B5' H5' 121.4 . . ?
C1' B5' B6' 60.32(13) . . ?
C1' B5' B4' 58.43(12) . . ?
C1' B5' B10' 106.70(16) . . ?
C1' B5' H5' 123.7 . . ?
C1' B5' B9' 105.24(16) . . ?
B10' B5' B4' 108.83(16) . . ?
B10' B5' H5' 121.5 . . ?
B9' B5' B4' 60.04(13) . . ?
B9' B5' B10' 60.32(14) . . ?
B9' B5' H5' 122.4 . . ?
C2' B11' B6' 59.17(12) . . ?
C2' B11' B10' 105.19(16) . . ?
C2' B11' H11' 124.8 . . ?
C2' B11' B12' 104.34(16) . . ?
C2' B11' B7' 58.94(12) . . ?
B6' B11' B10' 60.08(13) . . ?
B6' B11' H11' 120.9 . . ?
B6' B11' B12' 108.48(16) . . ?
B6' B11' B7' 109.01(16) . . ?
B10' B11' H11' 121.8 . . ?
B10' B11' B12' 60.71(13) . . ?
B10' B11' B7' 108.84(16) . . ?
B12' B11' H11' 122.5 . . ?
B12' B11' B7' 59.55(13) . . ?
B7' B11' H11' 121.1 . . ?
Co3 B4 H4 112.0 . . ?
C1 B4 Co3 64.31(10) . . ?
C1 B4 B5 58.43(13) . . ?
C1 B4 H4 124.5 . . ?
C1 B4 B9 105.16(17) . . ?
C1 B4 B8 106.83(17) . . ?
B5 B4 Co3 117.19(15) . . ?
B5 B4 H4 120.1 . . ?
B5 B4 B8 108.76(17) . . ?
B9 B4 Co3 117.60(15) . . ?
B9 B4 B5 60.00(14) . . ?
B9 B4 H4 120.9 . . ?
B9 B4 B8 60.12(14) . . ?
B8 B4 Co3 65.29(11) . . ?
B8 B4 H4 121.7 . . ?
B10' B12' H12' 121.2 . . ?
B10' B12' B8' 108.98(17) . . ?
B11' B12' B10' 59.65(13) . . ?
B11' B12' H12' 121.5 . . ?
B11' B12' B8' 109.30(16) . . ?
B11' B12' B9' 107.20(16) . . ?
B11' B12' B7' 61.10(13) . . ?
B8' B12' H12' 120.9 . . ?
B9' B12' B10' 60.00(13) . . ?
B9' B12' H12' 122.5 . . ?
B9' B12' B8' 59.71(13) . . ?
B7' B12' B10' 109.24(16) . . ?
B7' B12' H12' 120.8 . . ?
B7' B12' B8' 60.69(13) . . ?
B7' B12' B9' 107.95(16) . . ?
Co3 B8' H8' 114.2 . . ?
B4' B8' Co3 63.87(10) . . ?
B4' B8' B12' 106.88(16) . . ?
B4' B8' H8' 122.7 . . ?
B4' B8' B7' 106.63(15) . . ?
B12' B8' Co3 114.80(14) . . ?
B12' B8' H8' 121.2 . . ?
B12' B8' B7' 58.88(12) . . ?
B9' B8' Co3 115.69(14) . . ?
B9' B8' B4' 59.72(13) . . ?
B9' B8' B12' 59.62(13) . . ?
B9' B8' H8' 120.7 . . ?
B9' B8' B7' 106.45(16) . . ?
B7' B8' Co3 63.34(10) . . ?
B7' B8' H8' 123.5 . . ?
B4' B9' B10' 109.06(16) . . ?
B4' B9' B12' 108.27(16) . . ?
B4' B9' B8' 60.44(13) . . ?
B4' B9' H9' 121.3 . . ?
B10' B9' H9' 120.9 . . ?
B5' B9' B4' 60.50(14) . . ?
B5' B9' B10' 60.15(14) . . ?
B5' B9' B12' 107.93(17) . . ?
B5' B9' B8' 109.39(17) . . ?
B5' B9' H9' 121.4 . . ?
B12' B9' B10' 60.16(13) . . ?
B12' B9' B8' 60.67(13) . . ?
B12' B9' H9' 121.9 . . ?
B8' B9' B10' 109.90(16) . . ?
B8' B9' H9' 120.4 . . ?
C2 B11 B7 58.55(13) . . ?
C2 B11 H11 124.9 . . ?
C2 B11 B6 59.25(13) . . ?
C2 B11 B12 104.21(17) . . ?
C2 B11 B10 105.10(18) . . ?
B7 B11 H11 121.2 . . ?
B6 B11 B7 108.72(17) . . ?
B6 B11 H11 121.1 . . ?
B12 B11 B7 59.76(14) . . ?
B12 B11 H11 122.5 . . ?
B12 B11 B6 108.32(18) . . ?
B10 B11 B7 108.87(18) . . ?
B10 B11 H11 121.8 . . ?
B10 B11 B6 59.92(15) . . ?
B10 B11 B12 60.71(15) . . ?
C2 B6 C1 57.67(12) . . ?
C2 B6 B5 104.42(17) . . ?
C2 B6 B11 58.16(13) . . ?
C2 B6 H6 125.0 . . ?
C2 B6 B10 104.30(18) . . ?
C1 B6 B5 58.41(13) . . ?
C1 B6 B11 105.35(17) . . ?
C1 B6 H6 123.9 . . ?
C1 B6 B10 105.62(17) . . ?
B5 B6 B11 108.45(18) . . ?
B5 B6 H6 122.0 . . ?
B5 B6 B10 60.85(15) . . ?
B11 B6 H6 122.0 . . ?
B10 B6 B11 59.97(15) . . ?
B10 B6 H6 122.6 . . ?
B5 B9 H9 121.3 . . ?
B5 B9 B12 108.23(19) . . ?
B5 B9 B10 60.25(15) . . ?
B5 B9 B8 109.56(17) . . ?
B4 B9 B5 60.45(14) . . ?
B4 B9 H9 121.3 . . ?
B4 B9 B12 108.41(17) . . ?
B4 B9 B10 109.00(18) . . ?
B4 B9 B8 60.68(14) . . ?
B12 B9 H9 121.8 . . ?
B10 B9 H9 121.0 . . ?
B10 B9 B12 60.21(15) . . ?
B10 B9 B8 109.70(19) . . ?
B8 B9 H9 120.5 . . ?
B8 B9 B12 60.47(14) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C1 C3 C4 112.39(17) . . ?
C1 C3 H3A 109.1 . . ?
C1 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
B7 B12 B9 107.94(17) . . ?
B7 B12 H12 120.8 . . ?
B7 B12 B10 109.12(17) . . ?
B7 B12 B8 60.74(14) . . ?
B11 B12 B7 61.18(14) . . ?
B11 B12 B9 107.08(18) . . ?
B11 B12 H12 121.5 . . ?
B11 B12 B10 59.60(15) . . ?
B11 B12 B8 109.32(17) . . ?
B9 B12 H12 122.6 . . ?
B9 B12 B10 59.74(15) . . ?
B9 B12 B8 59.65(14) . . ?
B10 B12 H12 121.5 . . ?
B10 B12 B8 108.65(18) . . ?
B8 B12 H12 121.0 . . ?
C2' B7' Co3 63.52(10) . . ?
C2' B7' B11' 57.10(12) . . ?
C2' B7' B12' 102.77(15) . . ?
C2' B7' B8' 104.33(15) . . ?
C4 B7' Co3 106.78(14) . . ?
C4 B7' C2' 120.76(17) . . ?
C4 B7' B11' 122.04(17) . . ?
C4 B7' B12' 127.90(17) . . ?
C4 B7' B8' 125.12(17) . . ?
B11' B7' Co3 116.03(13) . . ?
B11' B7' B8' 107.71(16) . . ?
B12' B7' Co3 118.11(14) . . ?
B12' B7' B11' 59.35(13) . . ?
B12' B7' B8' 60.43(13) . . ?
B8' B7' Co3 65.65(10) . . ?
B5 B10 B12 107.63(18) . . ?
B5 B10 H10 122.3 . . ?
B11 B10 B5 107.25(17) . . ?
B11 B10 B9 107.39(19) . . ?
B11 B10 B12 59.70(15) . . ?
B11 B10 H10 122.0 . . ?
B6 B10 B5 59.18(14) . . ?
B6 B10 B11 60.12(14) . . ?
B6 B10 B9 106.98(17) . . ?
B6 B10 B12 107.67(18) . . ?
B6 B10 H10 122.2 . . ?
B9 B10 B5 59.67(15) . . ?
B9 B10 B12 60.04(15) . . ?
B9 B10 H10 122.2 . . ?
B12 B10 H10 121.8 . . ?
Co3 B8 H8 113.9 . . ?
B7 B8 Co3 63.78(11) . . ?
B7 B8 H8 123.0 . . ?
B4 B8 Co3 63.85(11) . . ?
B4 B8 B7 106.86(17) . . ?
B4 B8 B12 106.79(18) . . ?
B4 B8 H8 123.0 . . ?
B9 B8 Co3 115.58(15) . . ?
B9 B8 B7 106.96(18) . . ?
B9 B8 B4 59.21(14) . . ?
B9 B8 B12 59.88(15) . . ?
B9 B8 H8 120.8 . . ?
B12 B8 Co3 115.52(15) . . ?
B12 B8 B7 59.28(14) . . ?
B12 B8 H8 120.9 . . ?
Cl1 C11 H11A 109.2 . . ?
Cl1 C11 H11B 109.2 . . ?
Cl2 C11 Cl1 111.96(14) . . ?
Cl2 C11 H11A 109.2 . . ?
Cl2 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C30A N28 C31A 107.2(10) . . ?
C32A N28 C31A 108.9(9) . . ?
C32A N28 C30A 109.2(10) . . ?
C31B N28 C30B 111.8(14) . . ?
C31B N28 C32B 111.7(18) . . ?
C31B N28 C29 106.0(5) . . ?
C32B N28 C30B 105.6(16) . . ?
C32B N28 C29 110.2(5) . . ?
C29 N28 C30B 111.6(6) . . ?
N28 C31A H31A 109.5 . . ?
N28 C31A H31B 109.5 . . ?
N28 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
N28 C30A H30A 109.5 . . ?
N28 C30A H30B 109.5 . . ?
N28 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
N28 C32A H32A 109.5 . . ?
N28 C32A H32B 109.5 . . ?
N28 C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N28 C31B H31D 109.5 . . ?
N28 C31B H31E 109.5 . . ?
N28 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
N28 C30B H30D 109.5 . . ?
N28 C30B H30E 109.5 . . ?
N28 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N28 C32B H32D 109.5 . . ?
N28 C32B H32E 109.5 . . ?
N28 C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N28 C29 H29A 109.5 . . ?
N28 C29 H29B 109.5 . . ?
N28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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' B6' C1' 23.97(14) . . . . ?
Co3 C2' B6' B10' -75.87(19) . . . . ?
Co3 C2' B6' B5' -13.0(2) . . . . ?
Co3 C2' B6' B11' -115.77(17) . . . . ?
Co3 C2' C1' B6' -158.62(13) . . . . ?
Co3 C2' C1' B4' -51.90(13) . . . . ?
Co3 C2' C1' C6 97.88(17) . . . . ?
Co3 C2' C1' B5' -119.31(14) . . . . ?
Co3 C2' B11' B6' 114.87(17) . . . . ?
Co3 C2' B11' B10' 74.68(19) . . . . ?
Co3 C2' B11' B12' 11.7(2) . . . . ?
Co3 C2' B11' B7' -28.46(15) . . . . ?
Co3 C2' B7' C4 -94.52(17) . . . . ?
Co3 C2' B7' B11' 154.98(13) . . . . ?
Co3 C2' B7' B12' 115.27(14) . . . . ?
Co3 C2' B7' B8' 52.94(12) . . . . ?
Co3 C2 C1 B5 -118.80(15) . . . . ?
Co3 C2 C1 B4 -51.57(13) . . . . ?
Co3 C2 C1 B6 -157.80(14) . . . . ?
Co3 C2 C1 C3 97.54(17) . . . . ?
Co3 C2 B7 C5 -94.20(19) . . . . ?
Co3 C2 B7 B11 153.65(15) . . . . ?
Co3 C2 B7 B12 114.08(14) . . . . ?
Co3 C2 B7 B8 52.23(13) . . . . ?
Co3 C2 B11 B7 -29.75(16) . . . . ?
Co3 C2 B11 B6 113.53(19) . . . . ?
Co3 C2 B11 B12 10.4(2) . . . . ?
Co3 C2 B11 B10 73.4(2) . . . . ?
Co3 C2 B6 C1 24.49(15) . . . . ?
Co3 C2 B6 B5 -12.1(2) . . . . ?
Co3 C2 B6 B11 -115.12(18) . . . . ?
Co3 C2 B6 B10 -75.2(2) . . . . ?
Co3 C1 B5 B4 29.97(15) . . . . ?
Co3 C1 B5 B6 -111.41(17) . . . . ?
Co3 C1 B5 B9 -9.0(2) . . . . ?
Co3 C1 B5 B10 -71.6(2) . . . . ?
Co3 C1 B4 B5 -152.97(14) . . . . ?
Co3 C1 B4 B9 -113.73(15) . . . . ?
Co3 C1 B4 B8 -50.94(13) . . . . ?
Co3 C1 B6 C2 -23.96(15) . . . . ?
Co3 C1 B6 B5 113.35(18) . . . . ?
Co3 C1 B6 B11 10.8(2) . . . . ?
Co3 C1 B6 B10 73.3(2) . . . . ?
Co3 C1 C3 C4 -34.3(2) . . . . ?
Co3 B4' C1' C2' 50.94(12) . . . . ?
Co3 B4' C1' B6' 116.15(15) . . . . ?
Co3 B4' C1' C6 -97.50(18) . . . . ?
Co3 B4' C1' B5' 152.34(14) . . . . ?
Co3 B4' B5' B6' 6.7(2) . . . . ?
Co3 B4' B5' C1' -27.82(13) . . . . ?
Co3 B4' B5' B10' 70.62(19) . . . . ?
Co3 B4' B5' B9' 107.45(17) . . . . ?
Co3 B4' B8' B12' -109.84(14) . . . . ?
Co3 B4' B8' B9' -147.73(14) . . . . ?
Co3 B4' B8' B7' -48.07(12) . . . . ?
Co3 B4' B9' B10' -69.43(19) . . . . ?
Co3 B4' B9' B5' -106.25(16) . . . . ?
Co3 B4' B9' B12' -5.6(2) . . . . ?
Co3 B4' B9' B8' 33.16(14) . . . . ?
Co3 B7 C5 C6 -28.1(2) . . . . ?
Co3 B7 B11 C2 26.31(14) . . . . ?
Co3 B7 B11 B6 -6.5(2) . . . . ?
Co3 B7 B11 B12 -107.29(17) . . . . ?
Co3 B7 B11 B10 -70.2(2) . . . . ?
Co3 B7 B12 B11 105.59(17) . . . . ?
Co3 B7 B12 B9 5.6(2) . . . . ?
Co3 B7 B12 B10 68.9(2) . . . . ?
Co3 B7 B12 B8 -32.25(15) . . . . ?
Co3 B7 B8 B4 48.50(13) . . . . ?
Co3 B7 B8 B9 110.67(16) . . . . ?
Co3 B7 B8 B12 148.34(15) . . . . ?
Co3 C1' C6 C5 -34.0(2) . . . . ?
Co3 C1' B5' B6' -111.01(17) . . . . ?
Co3 C1' B5' B4' 30.90(15) . . . . ?
Co3 C1' B5' B10' -71.3(2) . . . . ?
Co3 C1' B5' B9' -8.3(2) . . . . ?
Co3 B4 B9 B5 -107.07(18) . . . . ?
Co3 B4 B9 B12 -6.1(2) . . . . ?
Co3 B4 B9 B10 -70.0(2) . . . . ?
Co3 B4 B9 B8 32.39(16) . . . . ?
Co3 B4 B8 B7 -48.46(13) . . . . ?
Co3 B4 B8 B9 -148.50(15) . . . . ?
Co3 B4 B8 B12 -110.68(16) . . . . ?
Co3 B8' B9' B4' -32.13(14) . . . . ?
Co3 B8' B9' B10' 69.1(2) . . . . ?
Co3 B8' B9' B5' 4.8(2) . . . . ?
Co3 B8' B9' B12' 104.93(16) . . . . ?
Co3 B8' B7' C2' -51.63(11) . . . . ?
Co3 B8' B7' C4 93.96(19) . . . . ?
Co3 B8' B7' B11' -111.17(14) . . . . ?
Co3 B8' B7' B12' -148.37(13) . . . . ?
C2' B6' C1' Co3 -22.96(14) . . . . ?
C2' B6' C1' B4' -99.73(17) . . . . ?
C2' B6' C1' C6 111.03(19) . . . . ?
C2' B6' C1' B5' -136.73(16) . . . . ?
C2' B6' B10' B5' 98.37(17) . . . . ?
C2' B6' B10' B11' -38.87(15) . . . . ?
C2' B6' B10' B12' -1.5(2) . . . . ?
C2' B6' B10' B9' 61.42(19) . . . . ?
C2' B6' B5' B4' 2.8(2) . . . . ?
C2' B6' B5' C1' 36.59(14) . . . . ?
C2' B6' B5' B10' -98.52(17) . . . . ?
C2' B6' B5' B9' -60.9(2) . . . . ?
C2' B6' B11' B10' 134.06(17) . . . . ?
C2' B6' B11' B12' 96.01(17) . . . . ?
C2' B6' B11' B7' 32.76(15) . . . . ?
C2' C1' C6 C5 -105.4(2) . . . . ?
C2' C1' B5' B6' -38.87(15) . . . . ?
C2' C1' B5' B4' 103.04(17) . . . . ?
C2' C1' B5' B10' 0.8(2) . . . . ?
C2' C1' B5' B9' 63.8(2) . . . . ?
C2' B11' B12' B10' 99.59(17) . . . . ?
C2' B11' B12' B8' -1.6(2) . . . . ?
C2' B11' B12' B9' 61.57(19) . . . . ?
C2' B11' B12' B7' -39.83(14) . . . . ?
C2' B11' B7' Co3 24.91(13) . . . . ?
C2' B11' B7' C4 -108.3(2) . . . . ?
C2' B11' B7' B12' 133.59(16) . . . . ?
C2' B11' B7' B8' 95.91(16) . . . . ?
C2 C1 B5 B4 102.73(17) . . . . ?
C2 C1 B5 B6 -38.64(16) . . . . ?
C2 C1 B5 B9 63.8(2) . . . . ?
C2 C1 B5 B10 1.2(2) . . . . ?
C2 C1 B4 Co3 50.98(13) . . . . ?
C2 C1 B4 B5 -101.99(17) . . . . ?
C2 C1 B4 B9 -62.7(2) . . . . ?
C2 C1 B4 B8 0.0(2) . . . . ?
C2 C1 B6 B5 137.31(18) . . . . ?
C2 C1 B6 B11 34.81(15) . . . . ?
C2 C1 B6 B10 97.28(18) . . . . ?
C2 C1 C3 C4 -106.1(2) . . . . ?
C2 B7 C5 C6 40.5(3) . . . . ?
C2 B7 B11 B6 -32.85(16) . . . . ?
C2 B7 B11 B12 -133.60(18) . . . . ?
C2 B7 B11 B10 -96.52(19) . . . . ?
C2 B7 B12 B11 38.74(15) . . . . ?
C2 B7 B12 B9 -61.3(2) . . . . ?
C2 B7 B12 B10 2.1(2) . . . . ?
C2 B7 B12 B8 -99.10(17) . . . . ?
C2 B7 B8 Co3 -51.55(12) . . . . ?
C2 B7 B8 B4 -3.0(2) . . . . ?
C2 B7 B8 B9 59.1(2) . . . . ?
C2 B7 B8 B12 96.80(18) . . . . ?
C2 B11 B6 C1 -34.59(15) . . . . ?
C2 B11 B6 B5 -95.84(18) . . . . ?
C2 B11 B6 B10 -134.02(18) . . . . ?
C2 B11 B12 B7 -39.59(15) . . . . ?
C2 B11 B12 B9 61.9(2) . . . . ?
C2 B11 B12 B10 99.56(19) . . . . ?
C2 B11 B12 B8 -1.2(2) . . . . ?
C2 B11 B10 B5 2.7(2) . . . . ?
C2 B11 B10 B6 39.79(16) . . . . ?
C2 B11 B10 B9 -60.2(2) . . . . ?
C2 B11 B10 B12 -98.06(18) . . . . ?
C2 B6 B10 B5 98.74(18) . . . . ?
C2 B6 B10 B11 -39.08(16) . . . . ?
C2 B6 B10 B9 61.6(2) . . . . ?
C2 B6 B10 B12 -1.6(2) . . . . ?
B6' C2' C1' Co3 158.62(13) . . . . ?
B6' C2' C1' B4' 106.72(18) . . . . ?
B6' C2' C1' C6 -103.5(2) . . . . ?
B6' C2' C1' B5' 39.31(15) . . . . ?
B6' C2' B11' B10' -40.20(15) . . . . ?
B6' C2' B11' B12' -103.20(17) . . . . ?
B6' C2' B11' B7' -143.33(16) . . . . ?
B6' C2' B7' Co3 -118.62(16) . . . . ?
B6' C2' B7' C4 146.86(18) . . . . ?
B6' C2' B7' B11' 36.36(16) . . . . ?
B6' C2' B7' B12' -3.3(2) . . . . ?
B6' C2' B7' B8' -65.7(2) . . . . ?
B6' C1' C6 C5 -173.93(16) . . . . ?
B6' C1' B5' B4' 141.90(17) . . . . ?
B6' C1' B5' B10' 39.72(15) . . . . ?
B6' C1' B5' B9' 102.71(18) . . . . ?
B6' B10' B5' B4' -101.43(18) . . . . ?
B6' B10' B5' C1' -39.80(15) . . . . ?
B6' B10' B5' B9' -138.14(17) . . . . ?
B6' B10' B11' C2' 39.75(15) . . . . ?
B6' B10' B11' B12' 137.91(17) . . . . ?
B6' B10' B11' B7' 101.57(17) . . . . ?
B6' B10' B12' B11' -37.48(15) . . . . ?
B6' B10' B12' B8' 64.3(2) . . . . ?
B6' B10' B12' B9' 99.72(18) . . . . ?
B6' B10' B12' B7' -0.4(2) . . . . ?
B6' B10' B9' B4' -0.2(2) . . . . ?
B6' B10' B9' B5' 36.76(16) . . . . ?
B6' B10' B9' B12' -100.82(17) . . . . ?
B6' B10' B9' B8' -64.7(2) . . . . ?
B6' B5' B9' B4' 101.66(18) . . . . ?
B6' B5' B9' B10' -37.57(16) . . . . ?
B6' B5' B9' B12' 0.4(2) . . . . ?
B6' B5' B9' B8' 64.8(2) . . . . ?
B6' B11' B12' B10' 37.77(15) . . . . ?
B6' B11' B12' B8' -63.4(2) . . . . ?
B6' B11' B12' B9' -0.2(2) . . . . ?
B6' B11' B12' B7' -101.64(17) . . . . ?
B6' B11' B7' Co3 -7.9(2) . . . . ?
B6' B11' B7' C2' -32.85(15) . . . . ?
B6' B11' B7' C4 -141.13(19) . . . . ?
B6' B11' B7' B12' 100.74(18) . . . . ?
B6' B11' B7' B8' 63.1(2) . . . . ?
C1 C2 B7 Co3 -48.99(13) . . . . ?
C1 C2 B7 C5 -143.19(19) . . . . ?
C1 C2 B7 B11 104.65(18) . . . . ?
C1 C2 B7 B12 65.1(2) . . . . ?
C1 C2 B7 B8 3.2(2) . . . . ?
C1 C2 B11 B7 -105.21(18) . . . . ?
C1 C2 B11 B6 38.08(16) . . . . ?
C1 C2 B11 B12 -65.0(2) . . . . ?
C1 C2 B11 B10 -2.0(2) . . . . ?
C1 C2 B6 B5 -36.61(15) . . . . ?
C1 C2 B6 B11 -139.61(17) . . . . ?
C1 C2 B6 B10 -99.64(18) . . . . ?
C1 B5 B4 Co3 -27.42(14) . . . . ?
C1 B5 B4 B9 -135.17(18) . . . . ?
C1 B5 B4 B8 -98.64(17) . . . . ?
C1 B5 B6 C2 36.27(15) . . . . ?
C1 B5 B6 B11 97.03(18) . . . . ?
C1 B5 B6 B10 134.82(18) . . . . ?
C1 B5 B9 B4 38.48(15) . . . . ?
C1 B5 B9 B12 -62.8(2) . . . . ?
C1 B5 B9 B10 -100.55(19) . . . . ?
C1 B5 B9 B8 1.5(2) . . . . ?
C1 B5 B10 B11 -2.4(2) . . . . ?
C1 B5 B10 B6 -39.93(16) . . . . ?
C1 B5 B10 B9 98.06(19) . . . . ?
C1 B5 B10 B12 60.5(2) . . . . ?
C1 B4 B9 B5 -38.48(16) . . . . ?
C1 B4 B9 B12 62.5(2) . . . . ?
C1 B4 B9 B10 -1.5(2) . . . . ?
C1 B4 B9 B8 100.97(18) . . . . ?
C1 B4 B8 Co3 50.37(13) . . . . ?
C1 B4 B8 B7 1.9(2) . . . . ?
C1 B4 B8 B9 -98.12(18) . . . . ?
C1 B4 B8 B12 -60.3(2) . . . . ?
C1 B6 B10 B5 38.86(16) . . . . ?
C1 B6 B10 B11 -98.97(18) . . . . ?
C1 B6 B10 B9 1.7(2) . . . . ?
C1 B6 B10 B12 -61.5(2) . . . . ?
B5 C1 B4 Co3 152.97(14) . . . . ?
B5 C1 B4 B9 39.24(16) . . . . ?
B5 C1 B4 B8 102.03(18) . . . . ?
B5 C1 B6 C2 -137.31(18) . . . . ?
B5 C1 B6 B11 -102.50(19) . . . . ?
B5 C1 B6 B10 -40.03(17) . . . . ?
B5 C1 C3 C4 114.1(2) . . . . ?
B5 B4 B9 B12 101.0(2) . . . . ?
B5 B4 B9 B10 37.02(18) . . . . ?
B5 B4 B9 B8 139.46(18) . . . . ?
B5 B4 B8 Co3 112.02(15) . . . . ?
B5 B4 B8 B7 63.6(2) . . . . ?
B5 B4 B8 B9 -36.48(17) . . . . ?
B5 B4 B8 B12 1.3(2) . . . . ?
B5 B6 B10 B11 -137.82(18) . . . . ?
B5 B6 B10 B9 -37.16(17) . . . . ?
B5 B6 B10 B12 -100.4(2) . . . . ?
B5 B9 B12 B7 64.3(2) . . . . ?
B5 B9 B12 B11 -0.2(2) . . . . ?
B5 B9 B12 B10 -37.78(17) . . . . ?
B5 B9 B12 B8 102.62(19) . . . . ?
B5 B9 B10 B11 100.18(19) . . . . ?
B5 B9 B10 B6 36.94(17) . . . . ?
B5 B9 B10 B12 137.92(18) . . . . ?
B5 B9 B8 Co3 5.5(2) . . . . ?
B5 B9 B8 B7 -63.0(2) . . . . ?
B5 B9 B8 B4 36.88(17) . . . . ?
B5 B9 B8 B12 -100.4(2) . . . . ?
B4' C1' C6 C5 40.1(3) . . . . ?
B4' C1' B5' B6' -141.90(17) . . . . ?
B4' C1' B5' B10' -102.19(17) . . . . ?
B4' C1' B5' B9' -39.19(16) . . . . ?
B4' B5' B9' B10' -139.23(17) . . . . ?
B4' B5' B9' B12' -101.28(18) . . . . ?
B4' B5' B9' B8' -36.87(16) . . . . ?
B4' B8' B9' B10' 101.19(18) . . . . ?
B4' B8' B9' B5' 36.89(16) . . . . ?
B4' B8' B9' B12' 137.06(17) . . . . ?
B4' B8' B7' Co3 48.37(13) . . . . ?
B4' B8' B7' C2' -3.3(2) . . . . ?
B4' B8' B7' C4 142.33(19) . . . . ?
B4' B8' B7' B11' -62.80(19) . . . . ?
B4' B8' B7' B12' -100.01(17) . . . . ?
B7 C2 C1 Co3 49.41(14) . . . . ?
B7 C2 C1 B5 -69.4(2) . . . . ?
B7 C2 C1 B4 -2.2(2) . . . . ?
B7 C2 C1 B6 -108.39(19) . . . . ?
B7 C2 C1 C3 146.95(18) . . . . ?
B7 C2 B11 B6 143.29(18) . . . . ?
B7 C2 B11 B12 40.19(16) . . . . ?
B7 C2 B11 B10 103.16(19) . . . . ?
B7 C2 B6 C1 102.90(18) . . . . ?
B7 C2 B6 B5 66.3(2) . . . . ?
B7 C2 B6 B11 -36.72(18) . . . . ?
B7 C2 B6 B10 3.3(2) . . . . ?
B7 B11 B6 C2 32.58(16) . . . . ?
B7 B11 B6 C1 -2.0(2) . . . . ?
B7 B11 B6 B5 -63.3(2) . . . . ?
B7 B11 B6 B10 -101.45(19) . . . . ?
B7 B11 B12 B9 101.46(18) . . . . ?
B7 B11 B12 B10 139.14(18) . . . . ?
B7 B11 B12 B8 38.36(17) . . . . ?
B7 B11 B10 B5 64.0(2) . . . . ?
B7 B11 B10 B6 101.18(18) . . . . ?
B7 B11 B10 B9 1.2(2) . . . . ?
B7 B11 B10 B12 -36.67(16) . . . . ?
B7 B12 B10 B5 -62.7(2) . . . . ?
B7 B12 B10 B11 37.34(17) . . . . ?
B7 B12 B10 B6 -0.3(2) . . . . ?
B7 B12 B10 B9 -100.09(19) . . . . ?
B7 B12 B8 Co3 31.45(15) . . . . ?
B7 B12 B8 B4 99.97(18) . . . . ?
B7 B12 B8 B9 137.48(18) . . . . ?
C1' C2' B6' B10' -99.84(17) . . . . ?
C1' C2' B6' B5' -37.00(14) . . . . ?
C1' C2' B6' B11' -139.74(16) . . . . ?
C1' C2' B11' B6' 38.33(15) . . . . ?
C1' C2' B11' B10' -1.9(2) . . . . ?
C1' C2' B11' B12' -64.87(19) . . . . ?
C1' C2' B11' B7' -104.99(17) . . . . ?
C1' C2' B7' Co3 -49.62(13) . . . . ?
C1' C2' B7' C4 -144.14(18) . . . . ?
C1' C2' B7' B11' 105.36(17) . . . . ?
C1' C2' B7' B12' 65.65(19) . . . . ?
C1' C2' B7' B8' 3.3(2) . . . . ?
C1' B6' B10' B5' 38.65(15) . . . . ?
C1' B6' B10' B11' -98.60(16) . . . . ?
C1' B6' B10' B12' -61.3(2) . . . . ?
C1' B6' B10' B9' 1.7(2) . . . . ?
C1' B6' B5' B4' -33.75(15) . . . . ?
C1' B6' B5' B10' -135.11(16) . . . . ?
C1' B6' B5' B9' -97.47(18) . . . . ?
C1' B6' B11' C2' -34.38(14) . . . . ?
C1' B6' B11' B10' 99.68(17) . . . . ?
C1' B6' B11' B12' 61.63(19) . . . . ?
C1' B6' B11' B7' -1.6(2) . . . . ?
C1' B4' B5' B6' 34.51(15) . . . . ?
C1' B4' B5' B10' 98.44(17) . . . . ?
C1' B4' B5' B9' 135.27(17) . . . . ?
C1' B4' B8' Co3 50.28(12) . . . . ?
C1' B4' B8' B12' -59.6(2) . . . . ?
C1' B4' B8' B9' -97.45(18) . . . . ?
C1' B4' B8' B7' 2.2(2) . . . . ?
C1' B4' B9' B10' -1.4(2) . . . . ?
C1' B4' B9' B5' -38.21(15) . . . . ?
C1' B4' B9' B12' 62.5(2) . . . . ?
C1' B4' B9' B8' 101.21(17) . . . . ?
C1' C6 C5 B7 41.9(2) . . . . ?
C1' B5' B9' B4' 38.42(15) . . . . ?
C1' B5' B9' B10' -100.80(17) . . . . ?
C1' B5' B9' B12' -62.9(2) . . . . ?
C1' B5' B9' B8' 1.6(2) . . . . ?
C6 C1' B5' B6' 103.6(2) . . . . ?
C6 C1' B5' B4' -114.5(2) . . . . ?
C6 C1' B5' B10' 143.30(18) . . . . ?
C6 C1' B5' B9' -153.71(18) . . . . ?
B10' B6' C1' Co3 74.00(18) . . . . ?
B10' B6' C1' C2' 96.97(16) . . . . ?
B10' B6' C1' B4' -2.8(2) . . . . ?
B10' B6' C1' C6 -152.01(17) . . . . ?
B10' B6' C1' B5' -39.76(15) . . . . ?
B10' B6' B5' B4' 101.36(18) . . . . ?
B10' B6' B5' C1' 135.11(16) . . . . ?
B10' B6' B5' B9' 37.65(16) . . . . ?
B10' B6' B11' C2' -134.06(17) . . . . ?
B10' B6' B11' B12' -38.05(16) . . . . ?
B10' B6' B11' B7' -101.30(18) . . . . ?
B10' B5' B9' B4' 139.23(17) . . . . ?
B10' B5' B9' B12' 37.95(16) . . . . ?
B10' B5' B9' B8' 102.36(18) . . . . ?
B10' B11' B12' B8' -101.21(18) . . . . ?
B10' B11' B12' B9' -38.02(16) . . . . ?
B10' B11' B12' B7' -139.42(17) . . . . ?
B10' B11' B7' Co3 -71.84(18) . . . . ?
B10' B11' B7' C2' -96.76(17) . . . . ?
B10' B11' B7' C4 154.96(18) . . . . ?
B10' B11' B7' B12' 36.83(16) . . . . ?
B10' B11' B7' B8' -0.8(2) . . . . ?
B10' B12' B8' Co3 -70.84(18) . . . . ?
B10' B12' B8' B4' -2.4(2) . . . . ?
B10' B12' B8' B9' 35.58(16) . . . . ?
B10' B12' B8' B7' -101.92(17) . . . . ?
B10' B12' B9' B4' -101.95(18) . . . . ?
B10' B12' B9' B5' -37.94(16) . . . . ?
B10' B12' B9' B8' -140.56(17) . . . . ?
B10' B12' B7' Co3 68.7(2) . . . . ?
B10' B12' B7' C2' 2.1(2) . . . . ?
B10' B12' B7' C4 -145.2(2) . . . . ?
B10' B12' B7' B11' -36.48(16) . . . . ?
B10' B12' B7' B8' 101.49(18) . . . . ?
C5 B7 B11 C2 -106.7(2) . . . . ?
C5 B7 B11 B6 -139.6(2) . . . . ?
C5 B7 B11 B12 119.7(2) . . . . ?
C5 B7 B11 B10 156.75(19) . . . . ?
C5 B7 B12 B11 -109.1(2) . . . . ?
C5 B7 B12 B9 150.9(2) . . . . ?
C5 B7 B12 B10 -145.7(2) . . . . ?
C5 B7 B12 B8 113.1(2) . . . . ?
C5 B7 B8 Co3 92.3(2) . . . . ?
C5 B7 B8 B4 140.8(2) . . . . ?
C5 B7 B8 B9 -156.99(19) . . . . ?
C5 B7 B8 B12 -119.3(2) . . . . ?
B5' B6' C1' Co3 113.77(16) . . . . ?
B5' B6' C1' C2' 136.73(16) . . . . ?
B5' B6' C1' B4' 37.00(16) . . . . ?
B5' B6' C1' C6 -112.24(19) . . . . ?
B5' B6' B10' B11' -137.25(17) . . . . ?
B5' B6' B10' B12' -99.90(18) . . . . ?
B5' B6' B10' B9' -36.95(16) . . . . ?
B5' B6' B11' C2' -95.52(17) . . . . ?
B5' B6' B11' B10' 38.53(16) . . . . ?
B5' B6' B11' B12' 0.5(2) . . . . ?
B5' B6' B11' B7' -62.8(2) . . . . ?
B5' B4' C1' Co3 -152.34(14) . . . . ?
B5' B4' C1' C2' -101.41(17) . . . . ?
B5' B4' C1' B6' -36.19(16) . . . . ?
B5' B4' C1' C6 110.2(2) . . . . ?
B5' B4' B8' Co3 111.62(15) . . . . ?
B5' B4' B8' B12' 1.8(2) . . . . ?
B5' B4' B8' B9' -36.12(15) . . . . ?
B5' B4' B8' B7' 63.54(19) . . . . ?
B5' B4' B9' B10' 36.82(16) . . . . ?
B5' B4' B9' B12' 100.70(18) . . . . ?
B5' B4' B9' B8' 139.41(17) . . . . ?
B5' C1' C6 C5 116.2(2) . . . . ?
B5' B10' B11' C2' 2.3(2) . . . . ?
B5' B10' B11' B6' -37.48(15) . . . . ?
B5' B10' B11' B12' 100.44(18) . . . . ?
B5' B10' B11' B7' 64.1(2) . . . . ?
B5' B10' B12' B11' -99.72(17) . . . . ?
B5' B10' B12' B8' 2.0(2) . . . . ?
B5' B10' B12' B9' 37.48(15) . . . . ?
B5' B10' B12' B7' -62.6(2) . . . . ?
B5' B10' B9' B4' -36.97(16) . . . . ?
B5' B10' B9' B12' -137.59(17) . . . . ?
B5' B10' B9' B8' -101.50(18) . . . . ?
B11' C2' B6' C1' 139.74(16) . . . . ?
B11' C2' B6' B10' 39.90(15) . . . . ?
B11' C2' B6' B5' 102.74(17) . . . . ?
B11' C2' C1' Co3 119.97(15) . . . . ?
B11' C2' C1' B6' -38.65(16) . . . . ?
B11' C2' C1' B4' 68.1(2) . . . . ?
B11' C2' C1' C6 -142.15(18) . . . . ?
B11' C2' C1' B5' 0.7(2) . . . . ?
B11' C2' B7' Co3 -154.98(13) . . . . ?
B11' C2' B7' C4 110.5(2) . . . . ?
B11' C2' B7' B12' -39.71(15) . . . . ?
B11' C2' B7' B8' -102.04(16) . . . . ?
B11' B6' C1' Co3 11.6(2) . . . . ?
B11' B6' C1' C2' 34.53(14) . . . . ?
B11' B6' C1' B4' -65.2(2) . . . . ?
B11' B6' C1' C6 145.56(17) . . . . ?
B11' B6' C1' B5' -102.20(17) . . . . ?
B11' B6' B10' B5' 137.25(17) . . . . ?
B11' B6' B10' B12' 37.34(15) . . . . ?
B11' B6' B10' B9' 100.30(17) . . . . ?
B11' B6' B5' B4' 63.2(2) . . . . ?
B11' B6' B5' C1' 96.93(17) . . . . ?
B11' B6' B5' B10' -38.18(15) . . . . ?
B11' B6' B5' B9' -0.5(2) . . . . ?
B11' B10' B5' B6' 37.86(15) . . . . ?
B11' B10' B5' B4' -63.6(2) . . . . ?
B11' B10' B5' C1' -1.9(2) . . . . ?
B11' B10' B5' B9' -100.28(18) . . . . ?
B11' B10' B12' B8' 101.75(17) . . . . ?
B11' B10' B12' B9' 137.20(17) . . . . ?
B11' B10' B12' B7' 37.10(16) . . . . ?
B11' B10' B9' B4' 62.8(2) . . . . ?
B11' B10' B9' B5' 99.76(18) . . . . ?
B11' B10' B9' B12' -37.83(15) . . . . ?
B11' B10' B9' B8' -1.7(2) . . . . ?
B11' B12' B8' Co3 -7.3(2) . . . . ?
B11' B12' B8' B4' 61.2(2) . . . . ?
B11' B12' B8' B9' 99.10(18) . . . . ?
B11' B12' B8' B7' -38.39(15) . . . . ?
B11' B12' B9' B4' -64.1(2) . . . . ?
B11' B12' B9' B10' 37.86(15) . . . . ?
B11' B12' B9' B5' -0.1(2) . . . . ?
B11' B12' B9' B8' -102.70(17) . . . . ?
B11' B12' B7' Co3 105.17(16) . . . . ?
B11' B12' B7' C2' 38.58(14) . . . . ?
B11' B12' B7' C4 -108.7(2) . . . . ?
B11' B12' B7' B8' 137.97(16) . . . . ?
B4 C1 B5 B6 -141.37(17) . . . . ?
B4 C1 B5 B9 -38.97(16) . . . . ?
B4 C1 B5 B10 -101.58(19) . . . . ?
B4 C1 B6 C2 -100.07(18) . . . . ?
B4 C1 B6 B5 37.24(17) . . . . ?
B4 C1 B6 B11 -65.3(2) . . . . ?
B4 C1 B6 B10 -2.8(2) . . . . ?
B4 C1 C3 C4 39.0(3) . . . . ?
B4 B5 B6 C2 2.1(2) . . . . ?
B4 B5 B6 C1 -34.19(15) . . . . ?
B4 B5 B6 B11 62.8(2) . . . . ?
B4 B5 B6 B10 100.63(19) . . . . ?
B4 B5 B9 B12 -101.27(19) . . . . ?
B4 B5 B9 B10 -139.03(19) . . . . ?
B4 B5 B9 B8 -36.97(17) . . . . ?
B4 B5 B10 B11 -63.9(2) . . . . ?
B4 B5 B10 B6 -101.49(19) . . . . ?
B4 B5 B10 B9 36.50(17) . . . . ?
B4 B5 B10 B12 -1.0(2) . . . . ?
B4 B9 B12 B7 0.3(2) . . . . ?
B4 B9 B12 B11 -64.2(2) . . . . ?
B4 B9 B12 B10 -101.8(2) . . . . ?
B4 B9 B12 B8 38.58(17) . . . . ?
B4 B9 B10 B5 -37.10(17) . . . . ?
B4 B9 B10 B11 63.1(2) . . . . ?
B4 B9 B10 B6 -0.2(2) . . . . ?
B4 B9 B10 B12 100.82(19) . . . . ?
B4 B9 B8 Co3 -31.33(15) . . . . ?
B4 B9 B8 B7 -99.86(18) . . . . ?
B4 B9 B8 B12 -137.26(18) . . . . ?
B12' B10' B5' B6' 100.52(17) . . . . ?
B12' B10' B5' B4' -0.9(2) . . . . ?
B12' B10' B5' C1' 60.7(2) . . . . ?
B12' B10' B5' B9' -37.62(15) . . . . ?
B12' B10' B11' C2' -98.16(17) . . . . ?
B12' B10' B11' B6' -137.91(17) . . . . ?
B12' B10' B11' B7' -36.34(15) . . . . ?
B12' B10' B9' B4' 100.61(18) . . . . ?
B12' B10' B9' B5' 137.59(17) . . . . ?
B12' B10' B9' B8' 36.09(16) . . . . ?
B12' B11' B7' Co3 -108.67(16) . . . . ?
B12' B11' B7' C2' -133.59(16) . . . . ?
B12' B11' B7' C4 118.1(2) . . . . ?
B12' B11' B7' B8' -37.68(15) . . . . ?
B12' B8' B9' B4' -137.06(17) . . . . ?
B12' B8' B9' B10' -35.88(16) . . . . ?
B12' B8' B9' B5' -100.17(18) . . . . ?
B12' B8' B7' Co3 148.37(13) . . . . ?
B12' B8' B7' C2' 96.74(16) . . . . ?
B12' B8' B7' C4 -117.7(2) . . . . ?
B12' B8' B7' B11' 37.20(15) . . . . ?
B8' B4' C1' Co3 -51.16(13) . . . . ?
B8' B4' C1' C2' -0.2(2) . . . . ?
B8' B4' C1' B6' 65.0(2) . . . . ?
B8' B4' C1' C6 -148.66(19) . . . . ?
B8' B4' C1' B5' 101.18(18) . . . . ?
B8' B4' B5' B6' -64.5(2) . . . . ?
B8' B4' B5' C1' -98.99(17) . . . . ?
B8' B4' B5' B10' -0.5(2) . . . . ?
B8' B4' B5' B9' 36.28(15) . . . . ?
B8' B4' B9' B10' -102.59(18) . . . . ?
B8' B4' B9' B5' -139.41(17) . . . . ?
B8' B4' B9' B12' -38.72(15) . . . . ?
B8' B12' B9' B4' 38.61(15) . . . . ?
B8' B12' B9' B10' 140.56(17) . . . . ?
B8' B12' B9' B5' 102.62(18) . . . . ?
B8' B12' B7' Co3 -32.80(14) . . . . ?
B8' B12' B7' C2' -99.39(16) . . . . ?
B8' B12' B7' C4 113.4(2) . . . . ?
B8' B12' B7' B11' -137.97(16) . . . . ?
B9' B4' C1' Co3 -113.55(14) . . . . ?
B9' B4' C1' C2' -62.61(19) . . . . ?
B9' B4' C1' B6' 2.6(2) . . . . ?
B9' B4' C1' C6 148.95(18) . . . . ?
B9' B4' C1' B5' 38.79(15) . . . . ?
B9' B4' B5' B6' -100.76(18) . . . . ?
B9' B4' B5' C1' -135.27(17) . . . . ?
B9' B4' B5' B10' -36.83(16) . . . . ?
B9' B4' B8' Co3 147.73(14) . . . . ?
B9' B4' B8' B12' 37.89(15) . . . . ?
B9' B4' B8' B7' 99.66(17) . . . . ?
B9' B10' B5' B6' 138.14(17) . . . . ?
B9' B10' B5' B4' 36.71(15) . . . . ?
B9' B10' B5' C1' 98.34(17) . . . . ?
B9' B10' B11' C2' -60.2(2) . . . . ?
B9' B10' B11' B6' -100.00(18) . . . . ?
B9' B10' B11' B12' 37.92(16) . . . . ?
B9' B10' B11' B7' 1.6(2) . . . . ?
B9' B10' B12' B11' -137.20(17) . . . . ?
B9' B10' B12' B8' -35.45(16) . . . . ?
B9' B10' B12' B7' -100.10(18) . . . . ?
B9' B12' B8' Co3 -106.41(16) . . . . ?
B9' B12' B8' B4' -37.94(15) . . . . ?
B9' B12' B8' B7' -137.50(17) . . . . ?
B9' B12' B7' Co3 5.0(2) . . . . ?
B9' B12' B7' C2' -61.57(19) . . . . ?
B9' B12' B7' C4 151.2(2) . . . . ?
B9' B12' B7' B11' -100.15(17) . . . . ?
B9' B12' B7' B8' 37.82(15) . . . . ?
B9' B8' B7' Co3 110.95(15) . . . . ?
B9' B8' B7' C2' 59.32(19) . . . . ?
B9' B8' B7' C4 -155.09(18) . . . . ?
B9' B8' B7' B11' -0.2(2) . . . . ?
B9' B8' B7' B12' -37.42(15) . . . . ?
B11 C2 C1 Co3 119.38(16) . . . . ?
B11 C2 C1 B5 0.6(2) . . . . ?
B11 C2 C1 B4 67.8(2) . . . . ?
B11 C2 C1 B6 -38.41(17) . . . . ?
B11 C2 C1 C3 -143.08(18) . . . . ?
B11 C2 B7 Co3 -153.65(15) . . . . ?
B11 C2 B7 C5 112.2(2) . . . . ?
B11 C2 B7 B12 -39.57(16) . . . . ?
B11 C2 B7 B8 -101.41(18) . . . . ?
B11 C2 B6 C1 139.61(17) . . . . ?
B11 C2 B6 B5 103.01(19) . . . . ?
B11 C2 B6 B10 39.97(17) . . . . ?
B11 B7 C5 C6 108.8(2) . . . . ?
B11 B7 B12 B9 -100.0(2) . . . . ?
B11 B7 B12 B10 -36.66(17) . . . . ?
B11 B7 B12 B8 -137.84(18) . . . . ?
B11 B7 B8 Co3 -111.31(15) . . . . ?
B11 B7 B8 B4 -62.8(2) . . . . ?
B11 B7 B8 B9 -0.6(2) . . . . ?
B11 B7 B8 B12 37.03(16) . . . . ?
B11 B6 B10 B5 137.82(18) . . . . ?
B11 B6 B10 B9 100.7(2) . . . . ?
B11 B6 B10 B12 37.45(17) . . . . ?
B11 B12 B10 B5 -100.05(19) . . . . ?
B11 B12 B10 B6 -37.64(17) . . . . ?
B11 B12 B10 B9 -137.43(18) . . . . ?
B11 B12 B8 Co3 -7.1(2) . . . . ?
B11 B12 B8 B7 -38.55(17) . . . . ?
B11 B12 B8 B4 61.4(2) . . . . ?
B11 B12 B8 B9 98.9(2) . . . . ?
B6 C2 C1 Co3 157.80(14) . . . . ?
B6 C2 C1 B5 38.99(17) . . . . ?
B6 C2 C1 B4 106.23(18) . . . . ?
B6 C2 C1 C3 -104.7(2) . . . . ?
B6 C2 B7 Co3 -117.46(17) . . . . ?
B6 C2 B7 C5 148.34(19) . . . . ?
B6 C2 B7 B11 36.19(18) . . . . ?
B6 C2 B7 B12 -3.4(2) . . . . ?
B6 C2 B7 B8 -65.2(2) . . . . ?
B6 C2 B11 B7 -143.29(18) . . . . ?
B6 C2 B11 B12 -103.09(19) . . . . ?
B6 C2 B11 B10 -40.12(17) . . . . ?
B6 C1 B5 B4 141.37(17) . . . . ?
B6 C1 B5 B9 102.41(19) . . . . ?
B6 C1 B5 B10 39.79(17) . . . . ?
B6 C1 B4 Co3 116.40(16) . . . . ?
B6 C1 B4 B5 -36.57(17) . . . . ?
B6 C1 B4 B9 2.7(2) . . . . ?
B6 C1 B4 B8 65.5(2) . . . . ?
B6 C1 C3 C4 -175.61(17) . . . . ?
B6 B5 B4 Co3 7.5(2) . . . . ?
B6 B5 B4 C1 34.89(16) . . . . ?
B6 B5 B4 B9 -100.28(19) . . . . ?
B6 B5 B4 B8 -63.8(2) . . . . ?
B6 B5 B9 B4 101.51(18) . . . . ?
B6 B5 B9 B12 0.2(2) . . . . ?
B6 B5 B9 B10 -37.52(17) . . . . ?
B6 B5 B9 B8 64.5(2) . . . . ?
B6 B5 B10 B11 37.56(17) . . . . ?
B6 B5 B10 B9 137.98(19) . . . . ?
B6 B5 B10 B12 100.4(2) . . . . ?
B6 B11 B12 B7 -101.44(18) . . . . ?
B6 B11 B12 B9 0.0(2) . . . . ?
B6 B11 B12 B10 37.71(17) . . . . ?
B6 B11 B12 B8 -63.1(2) . . . . ?
B6 B11 B10 B5 -37.14(17) . . . . ?
B6 B11 B10 B9 -99.96(19) . . . . ?
B6 B11 B10 B12 -137.85(18) . . . . ?
B9 B5 B4 Co3 107.75(18) . . . . ?
B9 B5 B4 C1 135.17(18) . . . . ?
B9 B5 B4 B8 36.53(17) . . . . ?
B9 B5 B6 C2 -61.0(2) . . . . ?
B9 B5 B6 C1 -97.26(18) . . . . ?
B9 B5 B6 B11 -0.2(2) . . . . ?
B9 B5 B6 B10 37.57(17) . . . . ?
B9 B5 B10 B11 -100.4(2) . . . . ?
B9 B5 B10 B6 -137.98(19) . . . . ?
B9 B5 B10 B12 -37.54(17) . . . . ?
B9 B4 B8 Co3 148.50(15) . . . . ?
B9 B4 B8 B7 100.04(19) . . . . ?
B9 B4 B8 B12 37.82(17) . . . . ?
B9 B12 B10 B5 37.37(17) . . . . ?
B9 B12 B10 B11 137.43(18) . . . . ?
B9 B12 B10 B6 99.79(19) . . . . ?
B9 B12 B8 Co3 -106.03(18) . . . . ?
B9 B12 B8 B7 -137.48(18) . . . . ?
B9 B12 B8 B4 -37.51(16) . . . . ?
C3 C4 B7' Co3 -29.1(2) . . . . ?
C3 C4 B7' C2' 39.7(2) . . . . ?
C3 C4 B7' B11' 107.7(2) . . . . ?
C3 C4 B7' B12' -178.22(19) . . . . ?
C3 C4 B7' B8' -100.8(2) . . . . ?
C3 C1 B5 B4 -113.4(2) . . . . ?
C3 C1 B5 B6 105.2(2) . . . . ?
C3 C1 B5 B9 -152.41(19) . . . . ?
C3 C1 B5 B10 144.98(19) . . . . ?
C3 C1 B4 Co3 -97.36(18) . . . . ?
C3 C1 B4 B5 109.7(2) . . . . ?
C3 C1 B4 B9 148.91(19) . . . . ?
C3 C1 B4 B8 -148.30(18) . . . . ?
C3 C1 B6 C2 111.46(19) . . . . ?
C3 C1 B6 B5 -111.2(2) . . . . ?
C3 C1 B6 B11 146.27(18) . . . . ?
C3 C1 B6 B10 -151.26(18) . . . . ?
B12 B7 C5 C6 -176.3(2) . . . . ?
B12 B7 B11 C2 133.60(18) . . . . ?
B12 B7 B11 B6 100.75(19) . . . . ?
B12 B7 B11 B10 37.08(16) . . . . ?
B12 B7 B8 Co3 -148.34(15) . . . . ?
B12 B7 B8 B4 -99.84(19) . . . . ?
B12 B7 B8 B9 -37.67(16) . . . . ?
B12 B11 B6 C2 95.97(19) . . . . ?
B12 B11 B6 C1 61.4(2) . . . . ?
B12 B11 B6 B5 0.1(2) . . . . ?
B12 B11 B6 B10 -38.06(17) . . . . ?
B12 B11 B10 B5 100.7(2) . . . . ?
B12 B11 B10 B6 137.85(18) . . . . ?
B12 B11 B10 B9 37.89(17) . . . . ?
B12 B9 B10 B5 -137.92(18) . . . . ?
B12 B9 B10 B11 -37.74(17) . . . . ?
B12 B9 B10 B6 -101.0(2) . . . . ?
B12 B9 B8 Co3 105.93(17) . . . . ?
B12 B9 B8 B7 37.40(16) . . . . ?
B12 B9 B8 B4 137.26(18) . . . . ?
B7' C2' B6' C1' 103.00(17) . . . . ?
B7' C2' B6' B10' 3.2(2) . . . . ?
B7' C2' B6' B5' 66.0(2) . . . . ?
B7' C2' B6' B11' -36.74(16) . . . . ?
B7' C2' C1' Co3 49.87(13) . . . . ?
B7' C2' C1' B6' -108.75(17) . . . . ?
B7' C2' C1' B4' -2.0(2) . . . . ?
B7' C2' C1' C6 147.75(17) . . . . ?
B7' C2' C1' B5' -69.4(2) . . . . ?
B7' C2' B11' B6' 143.33(16) . . . . ?
B7' C2' B11' B10' 103.13(17) . . . . ?
B7' C2' B11' B12' 40.13(14) . . . . ?
B7' C4 C3 C1 42.7(2) . . . . ?
B7' B11' B12' B10' 139.42(17) . . . . ?
B7' B11' B12' B8' 38.21(15) . . . . ?
B7' B11' B12' B9' 101.40(17) . . . . ?
B7' B12' B8' Co3 31.08(13) . . . . ?
B7' B12' B8' B4' 99.56(17) . . . . ?
B7' B12' B8' B9' 137.50(17) . . . . ?
B7' B12' B9' B4' 0.3(2) . . . . ?
B7' B12' B9' B10' 102.30(18) . . . . ?
B7' B12' B9' B5' 64.4(2) . . . . ?
B7' B12' B9' B8' -38.26(15) . . . . ?
B7' B8' B9' B4' -99.97(17) . . . . ?
B7' B8' B9' B10' 1.2(2) . . . . ?
B7' B8' B9' B5' -63.1(2) . . . . ?
B7' B8' B9' B12' 37.09(15) . . . . ?
B10 B5 B4 Co3 71.0(2) . . . . ?
B10 B5 B4 C1 98.45(19) . . . . ?
B10 B5 B4 B9 -36.72(17) . . . . ?
B10 B5 B4 B8 -0.2(2) . . . . ?
B10 B5 B6 C2 -98.55(18) . . . . ?
B10 B5 B6 C1 -134.82(18) . . . . ?
B10 B5 B6 B11 -37.79(17) . . . . ?
B10 B5 B9 B4 139.03(19) . . . . ?
B10 B5 B9 B12 37.76(17) . . . . ?
B10 B5 B9 B8 102.1(2) . . . . ?
B10 B11 B6 C2 134.02(18) . . . . ?
B10 B11 B6 C1 99.43(19) . . . . ?
B10 B11 B6 B5 38.18(17) . . . . ?
B10 B11 B12 B7 -139.14(18) . . . . ?
B10 B11 B12 B9 -37.69(17) . . . . ?
B10 B11 B12 B8 -100.8(2) . . . . ?
B10 B9 B12 B7 102.11(19) . . . . ?
B10 B9 B12 B11 37.62(17) . . . . ?
B10 B9 B12 B8 140.40(18) . . . . ?
B10 B9 B8 Co3 69.9(2) . . . . ?
B10 B9 B8 B7 1.4(2) . . . . ?
B10 B9 B8 B4 101.3(2) . . . . ?
B10 B9 B8 B12 -35.98(17) . . . . ?
B10 B12 B8 Co3 -70.5(2) . . . . ?
B10 B12 B8 B7 -101.96(19) . . . . ?
B10 B12 B8 B4 -2.0(2) . . . . ?
B10 B12 B8 B9 35.53(17) . . . . ?
B8 B7 C5 C6 -98.4(2) . . . . ?
B8 B7 B11 C2 96.16(17) . . . . ?
B8 B7 B11 B6 63.3(2) . . . . ?
B8 B7 B11 B12 -37.44(16) . . . . ?
B8 B7 B11 B10 -0.4(2) . . . . ?
B8 B7 B12 B11 137.84(18) . . . . ?
B8 B7 B12 B9 37.81(17) . . . . ?
B8 B7 B12 B10 101.17(19) . . . . ?
B8 B4 B9 B5 -139.46(18) . . . . ?
B8 B4 B9 B12 -38.49(17) . . . . ?
B8 B4 B9 B10 -102.4(2) . . . . ?
B8 B9 B12 B7 -38.30(17) . . . . ?
B8 B9 B12 B11 -102.79(19) . . . . ?
B8 B9 B12 B10 -140.40(18) . . . . ?
B8 B9 B10 B5 -101.83(19) . . . . ?
B8 B9 B10 B11 -1.7(2) . . . . ?
B8 B9 B10 B6 -64.9(2) . . . . ?
B8 B9 B10 B12 36.09(17) . . . . ?
B8 B12 B10 B5 1.9(2) . . . . ?
B8 B12 B10 B11 101.94(19) . . . . ?
B8 B12 B10 B6 64.3(2) . . . . ?
B8 B12 B10 B9 -35.49(17) . . . . ?

_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 1.849
_oxdiff_exptl_absorpt_empirical_full_min 0.571
####################################################################### 
# 
# 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_gr756-1-3-gg
_database_code_depnum_ccdc_archive 'CCDC 2313381'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Czech Academy of Science
Czech Republic
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_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         'C8 H26 B18 Co, C4 H12 N'
_chemical_formula_sum            'C12 H38 B18 Co N'
_chemical_formula_weight         449.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H38 B18 Co N'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8900(2)
_cell_length_b                   10.5598(3)
_cell_length_c                   11.48866(18)
_cell_angle_alpha                84.7500(17)
_cell_angle_beta                 87.7997(15)
_cell_angle_gamma                88.905(2)
_cell_volume                     1193.77(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16276
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.1450
_cell_measurement_theta_min      3.8610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.600
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
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    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             468
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 4 -4 0.0243
4 -3 5 0.0241
-4 3 -5 0.0256
0 5 5 0.0449
0 -5 -5 0.0476
-5 -3 3 0.0580
-2 2 7 0.0446
2 -1 -7 0.0236
5 4 2 0.0722
5 0 -5 0.0404

_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.054
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
-3.7508 3.5030 -4.4233 0.0326 -0.1951 -0.9802
3.9737 -2.8910 4.7430 -0.0543 0.2905 0.9553
-3.8449 3.2342 -4.5824 0.0444 -0.2375 -0.9704
-0.0626 5.3334 5.1822 -0.6379 0.7457 -0.1925
0.0283 -5.2944 -5.2332 0.6391 -0.7473 0.1820
-5.3170 -2.6342 2.6461 -0.7581 -0.6479 0.0740
-2.2980 1.5748 6.7609 -0.9607 0.2303 0.1552
1.9676 -1.1236 -6.9779 0.9431 -0.2259 -0.2440
5.1353 4.0177 1.9868 0.2324 0.9669 0.1049
4.8818 0.2202 -4.5880 0.9588 0.2841 0.0078

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32591
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.581
_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_min         3.866
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -88.00   0.50    3.00    --  -49.14 -77.00 -84.00   54
  2  ω     96.00 121.00   0.50    3.00    --   49.14  77.00  40.00   50
  3  ω     29.00  56.00   0.50    3.00    --   49.14  77.00  40.00   54
  4  ω    -96.00 -70.00   0.50   12.00    --  -90.00 -77.00 -84.00   52
  5  ω    -65.00 -31.00   0.50   12.00    --  -90.00  77.00  40.00   68
  6  ω   -146.00-120.00   0.50   12.00    --  -90.00 -77.00 -84.00   52
  7  ω    141.00 177.00   0.50   12.00    --  111.50  77.00  40.00   72
  8  ω     91.00 134.00   0.50   12.00    --  111.50  77.00  40.00   86
  9  ω     -8.00  18.00   0.50    3.00    --   14.00  80.00 118.94   52
 10  ω     -1.00  24.00   0.50    3.00    --   18.00  73.00-110.44   50
 11  ω     -1.00  24.00   0.50    3.00    --   18.00  73.00  67.90   50
 12  ω      7.00  32.00   0.50    3.00    --   22.00  66.00  33.08   50
 13  ω     16.00  41.00   0.50    3.00    --   30.00  60.00  -9.17   50
 14  ω     17.00  42.00   0.50    3.00    --   30.00  59.00-104.04   50
 15  ω     21.00  46.00   0.50    3.00    --   34.00  57.00  71.08   50
 16  ω    -55.00 -28.00   0.50    3.00    --  -38.00 -54.00  89.54   54
 17  ω     26.00  51.00   0.50    3.00    --   38.00  55.00 166.82   50
 18  ω     26.00  51.00   0.50    3.00    --   38.00  55.00  13.77   50
 19  ω    -59.00 -33.00   0.50    3.00    --  -42.00 -52.00 135.05   52
 20  ω    -65.00 -29.00   0.50    3.00    --  -49.14 -77.00 -84.00   72
 21  ω    -84.00 -16.00   0.50    3.00    --  -49.14 125.00  30.00  136
 22  ω    -68.00 -14.00   0.50    3.00    --  -49.14  77.00  40.00  108
 23  ω     39.00  69.00   0.50    3.00    --   49.14  51.00-122.70   60
 24  ω    -20.00  68.00   0.50    3.00    --   49.14 -77.00 -84.00  176
 25  ω     42.00  69.00   0.50    3.00    --   50.00  52.00 -90.96   54
 26  ω   -114.00 -47.00   0.50    3.00    --  -58.00 -52.00  11.45  134
 27  ω    -74.00 -47.00   0.50    3.00    --  -58.00 -51.00  42.01   54
 28  ω    -74.00 -48.00   0.50    3.00    --  -58.00 -48.00 161.34   52
 29  ω    -72.00 -47.00   0.50    3.00    --  -58.00 -52.00 110.83   50
 30  ω    -78.00 -53.00   0.50    3.00    --  -62.00 -45.00 -31.03   50
 31  ω   -114.00 -88.00   0.50    3.00    --  -62.00 -45.00 -31.03   52
 32  ω    -96.00 -57.00   0.50    3.00    --  -66.00 -45.00-105.50   78
 33  ω   -137.00-111.00   0.50    3.00    --  -70.00 -51.00 -49.14   52
 34  ω    -86.00 -60.00   0.50    3.00    --  -70.00 -49.00  76.04   52
 35  ω    -87.00 -62.00   0.50    3.00    --  -70.00 -48.00  94.44   50
 36  ω    -85.00 -59.00   0.50    3.00    --  -70.00 -51.00 144.16   52
 37  ω    -87.00 -61.00   0.50    3.00    --  -70.00 -51.00 -49.14   52
 38  ω    -89.00 -63.00   0.50    3.00    --  -70.00 -50.00 162.37   52
 39  ω    -85.00 -59.00   0.50    3.00    --  -70.00 -50.00 -32.38   52
 40  ω    -91.00 -63.00   0.50    3.00    --  -74.00 -51.00-129.71   56
 41  ω    -98.00 -65.00   0.50    3.00    --  -74.00 -45.00-124.24   66
 42  ω    -95.00 -68.00   0.50    3.00    --  -78.00 -50.00-179.96   54
 43  ω    -93.00 -67.00   0.50    3.00    --  -78.00 -50.00 141.87   52
 44  ω    -96.00 -68.00   0.50    3.00    --  -78.00 -49.00 -57.47   56
 45  ω    -96.00 -71.00   0.50   12.00    --  -82.00 -51.00 125.21   50
 46  ω    -97.00 -71.00   0.50   12.00    --  -82.00 -50.00  83.31   52
 47  ω   -150.00-125.00   0.50   12.00    --  -82.00 -51.00 125.21   50
 48  ω   -101.00 -76.00   0.50   12.00    --  -86.00 -49.00  32.67   50
 49  ω   -101.00 -76.00   0.50   12.00    --  -86.00 -49.00  44.97   50
 50  ω   -154.00-128.00   0.50   12.00    --  -86.00 -49.00  32.67   52
 51  ω   -101.00 -75.00   0.50   12.00    --  -86.00 -51.00-135.60   52
 52  ω   -110.00 -82.00   0.50   12.00    --  -90.00 -52.00-146.34   56
 53  ω   -109.00 -83.00   0.50   12.00    --  -90.00 -52.00  79.07   52
 54  ω   -161.00-134.00   0.50   12.00    --  -90.00 -50.00 179.86   54
 55  ω   -108.00 -81.00   0.50   12.00    --  -90.00 -52.00  32.04   54
 56  ω   -107.00 -81.00   0.50   12.00    --  -90.00 -47.00 110.62   52
 57  ω   -115.00 -79.00   0.50   12.00    --  -90.00 -51.00   1.54   72
 58  ω   -105.00 -79.00   0.50   12.00    --  -90.00 -50.00 179.86   52
 59  ω   -153.00-125.00   0.50   12.00    --  -90.00 -51.00   1.54   56
 60  ω   -106.00 -80.00   0.50   12.00    --  -90.00 -52.00 -85.24   52
 61  ω   -161.00-135.00   0.50   12.00    --  -90.00 -51.00  63.24   52
 62  ω   -118.00 -84.00   0.50   12.00    --  -90.00 -51.00 -10.38   68
 63  ω   -107.00 -81.00   0.50   12.00    --  -90.00 -52.00 166.78   52
 64  ω   -115.00 -81.00   0.50   12.00    --  -90.00 -50.00 -30.84   68
 65  ω   -159.00-129.00   0.50   12.00    --  -90.00 -50.00 -30.84   60
 66  ω   -153.00-128.00   0.50   12.00    --  -90.00 -52.00 166.78   50
 67  ω   -108.00 -83.00   0.50   12.00    --  -90.00 -48.00 -68.58   50
 68  ω   -104.00 -79.00   0.50   12.00    --  -90.00 -51.00  20.45   50
 69  ω   -118.00 -87.00   0.50   12.00    --  -90.00 -52.00  98.14   62
 70  ω   -104.00 -79.00   0.50   12.00    --  -90.00 -51.00  63.24   50
 71  ω    144.00 170.00   0.50   12.00    --  111.50  45.00 -90.00   52
 72  ω    108.00 142.00   0.50   12.00    --  111.50  45.00 -90.00   68
 73  ω     43.00  74.00   0.50   12.00    --  111.50-125.00-120.00   62
 74  ω     44.00 105.00   0.50   12.00    --  111.50 -94.00 -90.00  122
 75  ω    137.00 163.00   0.50   12.00    --  111.50  45.00 120.00   52
 76  ω    105.00 130.00   0.50   12.00    --  111.50  45.00 -30.00   50
 77  ω     41.00 105.00   0.50   12.00    --  111.50 -94.00  30.00  128
 78  ω    102.00 132.00   0.50   12.00    --  111.50  45.00 120.00   60
 79  ω    148.00 174.00   0.50   12.00    --  111.50  61.00 150.00   52
 80  ω    144.00 170.00   0.50   12.00    --  111.50  45.00   0.00   52
 81  ω    107.00 139.00   0.50   12.00    --  111.50  45.00   0.00   64
 82  ω    109.00 172.00   0.50   12.00    --  111.50  61.00  30.00  126
 83  ω    107.00 160.00   0.50   12.00    --  111.50  77.00 120.00  106
 84  ω    109.00 137.00   0.50   12.00    --  111.50  45.00  30.00   56
 85  ω     76.00 101.00   0.50   12.00    --  111.50 -94.00   0.00   50
 86  ω     99.00 126.00   0.50   12.00    --  111.50  61.00 150.00   54
 87  ω    105.00 136.00   0.50   12.00    --  111.50  77.00-180.00   62
 88  ω     49.00 103.00   0.50   12.00    --  111.50 -94.00 -30.00  108
 89  ω     43.00  74.00   0.50   12.00    --  111.50 -94.00   0.00   62
 90  ω    153.00 178.00   0.50   12.00    --  111.50  61.00 -60.00   50
 91  ω     43.00 111.00   0.50   12.00    --  111.50-125.00 150.00  136
 92  ω     56.00 102.00   0.50   12.00    --  111.50 -94.00 150.00   92
 93  ω     61.00  87.00   0.50   12.00    --  111.50 -77.00 -84.00   52
 94  ω     78.00 103.00   0.50   12.00    --  111.50-125.00-180.00   50
 95  ω     45.00  70.00   0.50   12.00    --  111.50-125.00-180.00   50
 96  ω    101.00 134.00   0.50   12.00    --  111.50  61.00 -60.00   66
 97  ω    105.00 164.00   0.50   12.00    --  111.50  45.00-120.00  118
 98  ω    105.00 178.00   0.50   12.00    --  111.50  77.00  60.00  146
 99  ω    146.00 173.00   0.50   12.00    --  111.50  77.00 -90.00   54
100  ω     78.00 103.00   0.50   12.00    --  111.50-125.00   0.00   50
101  ω    106.00 133.00   0.50   12.00    --  111.50  77.00 -90.00   54
102  ω     44.00  69.00   0.50   12.00    --  111.50-125.00   0.00   50
103  ω     47.00  72.00   0.50   12.00    --  111.50 -61.00-180.00   50
104  ω     43.00 100.00   0.50   12.00    --  111.50-125.00 -90.00  114
105  ω     99.00 132.00   0.50   12.00    --  111.50  61.00 120.00   66
106  ω     41.00  72.00   0.50   12.00    --  111.50 -61.00  30.00   62
107  ω     41.00  72.00   0.50   12.00    --  111.50 -61.00  60.00   62
108  ω     74.00 101.00   0.50   12.00    --  111.50 -94.00  90.00   54
109  ω    104.00 131.00   0.50   12.00    --  111.50  45.00-180.00   54
110  ω    146.00 178.00   0.50   12.00    --  111.50  77.00-180.00   64
111  ω    133.00 175.00   0.50   12.00    --  111.50  61.00 -30.00   84
112  ω     99.00 125.00   0.50   12.00    --  111.50  61.00   0.00   52
113  ω    151.00 178.00   0.50   12.00    --  111.50  61.00-120.00   54
114  ω    101.00 126.00   0.50   12.00    --  111.50  61.00 -30.00   50
115  ω     99.00 126.00   0.50   12.00    --  111.50  61.00-120.00   54
116  ω    142.00 172.00   0.50   12.00    --  111.50  61.00-150.00   60
117  ω    105.00 142.00   0.50   12.00    --  111.50 125.00 120.00   74
118  ω     43.00  70.00   0.50   12.00    --  111.50 -61.00 150.00   54
119  ω     68.00 103.00   0.50   12.00    --  111.50 -94.00-120.00   70
120  ω    104.00 131.00   0.50   12.00    --  111.50  61.00-150.00   54
121  ω    148.00 175.00   0.50   12.00    --  111.50  45.00 -60.00   54
122  ω    104.00 130.00   0.50   12.00    --  111.50  45.00 -60.00   52
123  ω    147.00 174.00   0.50   12.00    --  111.50  61.00-180.00   54
124  ω    153.00 178.00   0.50   12.00    --  111.50  45.00  90.00   50
125  ω     73.00  98.00   0.50   12.00    --  111.50 -94.00-180.00   50
126  ω     42.00  67.00   0.50   12.00    --  111.50 -94.00-180.00   50
127  ω    100.00 141.00   0.50   12.00    --  111.50  61.00-180.00   82
128  ω     86.00 111.00   0.50   12.00    --  111.50-125.00-120.00   50
129  ω    102.00 148.00   0.50   12.00    --  111.50  45.00  90.00   92
;
_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      0.0988906000
_diffrn_orient_matrix_UB_12      -0.0168446000
_diffrn_orient_matrix_UB_13      -0.1045566000
_diffrn_orient_matrix_UB_21      0.0940629000
_diffrn_orient_matrix_UB_22      0.0992182000
_diffrn_orient_matrix_UB_23      0.0429206000
_diffrn_orient_matrix_UB_31      0.0753593000
_diffrn_orient_matrix_UB_32      -0.1064921000
_diffrn_orient_matrix_UB_33      0.0733715000
_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                3931
_reflns_number_total             4211
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_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         0.975
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.053
_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)+(0.1101P)²+0.3439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C5(H5A,H5B), C3(H3A,H3B)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C)
2.c Boron cage BH refined with riding coordinates:
 C2(H2), C2'(H2'), B7(H7), B4(H4), B4'(H4'), B7'(H7'), B12(H12), B6'(H6'),
 B12'(H12'), B6(H6), B11'(H11'), B9'(H9'), B9(H9), B10(H10), B5'(H5'),
 B10'(H10'), B11(H11), B5(H5)
;
_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 0.75000(3) 0.72010(4) 0.47458(3) 0.02837(17) Uani 1 1 d . . . . .
C2 C 0.8694(3) 0.6289(3) 0.5960(2) 0.0336(6) Uani 1 1 d . . . . .
H2 H 0.931508 0.555745 0.552493 0.040 Uiso 1 1 calc R U . . .
N28 N 0.2592(2) 0.7746(3) 0.9724(2) 0.0450(6) Uani 1 1 d . . . . .
C2' C 0.6252(3) 0.6247(3) 0.3797(2) 0.0339(6) Uani 1 1 d . . . . .
H2' H 0.559842 0.562747 0.442116 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4850(3) 0.8398(3) 0.4358(2) 0.0377(6) Uani 1 1 d . . . . .
H4A H 0.398775 0.827629 0.397559 0.045 Uiso 1 1 calc R U . . .
H4B H 0.499733 0.932423 0.434187 0.045 Uiso 1 1 calc R U . . .
C1 C 0.9024(3) 0.7809(3) 0.5674(2) 0.0328(6) Uani 1 1 d . . . . .
C1' C 0.6009(3) 0.7799(3) 0.3657(2) 0.0348(6) Uani 1 1 d . . . . .
C6 C 1.0293(3) 0.7473(3) 0.3719(2) 0.0397(6) Uani 1 1 d . . . . .
H6A H 1.072716 0.663075 0.390643 0.048 Uiso 1 1 calc R U . . .
H6B H 1.085491 0.794738 0.310015 0.048 Uiso 1 1 calc R U . . .
B7 B 0.7004(3) 0.6020(3) 0.6254(3) 0.0343(6) Uani 1 1 d . . . . .
H7 H 0.644843 0.515485 0.605785 0.041 Uiso 1 1 calc R U . . .
C5 C 1.0212(3) 0.8214(3) 0.4830(2) 0.0387(6) Uani 1 1 d . . . . .
H5A H 1.106790 0.807659 0.524629 0.046 Uiso 1 1 calc R U . . .
H5B H 1.012087 0.913482 0.458771 0.046 Uiso 1 1 calc R U . . .
B4 B 0.7538(3) 0.8697(3) 0.5797(3) 0.0352(6) Uani 1 1 d . . . . .
H4 H 0.734120 0.964210 0.530112 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4728(3) 0.7828(3) 0.5640(2) 0.0384(6) Uani 1 1 d . . . . .
H3A H 0.423368 0.701789 0.568276 0.046 Uiso 1 1 calc R U . . .
H3B H 0.420468 0.842107 0.610982 0.046 Uiso 1 1 calc R U . . .
B4' B 0.7538(3) 0.8538(3) 0.3296(3) 0.0345(6) Uani 1 1 d . . . . .
H4' H 0.780129 0.951168 0.351926 0.041 Uiso 1 1 calc R U . . .
B8 B 0.6203(3) 0.7572(3) 0.6176(3) 0.0349(6) Uani 1 1 d . . . . .
B8' B 0.8802(3) 0.7288(3) 0.3249(3) 0.0350(6) Uani 1 1 d . . . . .
B7' B 0.7915(3) 0.5824(3) 0.3593(3) 0.0367(7) Uani 1 1 d . . . . .
H7' H 0.842315 0.495898 0.402733 0.044 Uiso 1 1 calc R U . . .
C30 C 0.2983(4) 0.8041(4) 0.8437(3) 0.0566(8) Uani 1 1 d . . . . .
H30A H 0.396714 0.812392 0.834405 0.085 Uiso 1 1 calc R U . . .
H30B H 0.254272 0.883874 0.814114 0.085 Uiso 1 1 calc R U . . .
H30C H 0.269065 0.734903 0.799625 0.085 Uiso 1 1 calc R U . . .
B12 B 0.6632(3) 0.6736(3) 0.7560(3) 0.0380(7) Uani 1 1 d . . . . .
H12 H 0.582220 0.636212 0.820161 0.046 Uiso 1 1 calc R U . . .
B6' B 0.5493(3) 0.6900(3) 0.2562(3) 0.0385(7) Uani 1 1 d . . . . .
H6' H 0.441078 0.676733 0.235243 0.046 Uiso 1 1 calc R U . . .
B12' B 0.8313(3) 0.6340(3) 0.2102(3) 0.0403(7) Uani 1 1 d . . . . .
H12' H 0.909476 0.584137 0.157080 0.048 Uiso 1 1 calc R U . . .
B6 B 0.9472(3) 0.7031(3) 0.7013(3) 0.0372(7) Uani 1 1 d . . . . .
H6 H 1.054159 0.685041 0.727656 0.045 Uiso 1 1 calc R U . . .
B11' B 0.6711(3) 0.5662(3) 0.2506(3) 0.0403(7) Uani 1 1 d . . . . .
H11' H 0.642855 0.470302 0.225783 0.048 Uiso 1 1 calc R U . . .
C29 C 0.3225(4) 0.6439(3) 1.0089(3) 0.0592(9) Uani 1 1 d . . . . .
H29A H 0.287791 0.580661 0.960750 0.089 Uiso 1 1 calc R U . . .
H29B H 0.299080 0.619448 1.091421 0.089 Uiso 1 1 calc R U . . .
H29C H 0.421136 0.648076 0.997760 0.089 Uiso 1 1 calc R U . . .
B9' B 0.8067(3) 0.8018(3) 0.1933(3) 0.0402(7) Uani 1 1 d . . . . .
H9' H 0.868935 0.863652 0.128337 0.048 Uiso 1 1 calc R U . . .
B9 B 0.6956(3) 0.8400(3) 0.7281(3) 0.0384(7) Uani 1 1 d . . . . .
H9 H 0.635935 0.913181 0.773829 0.046 Uiso 1 1 calc R U . . .
B10 B 0.8167(3) 0.7373(4) 0.8027(3) 0.0415(8) Uani 1 1 d . . . . .
H10 H 0.836020 0.742998 0.897456 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3140(6) 0.8695(4) 1.0416(4) 0.0817(14) Uani 1 1 d . . . . .
H31A H 0.412432 0.872797 1.028442 0.123 Uiso 1 1 calc R U . . .
H31B H 0.292664 0.846267 1.124749 0.123 Uiso 1 1 calc R U . . .
H31C H 0.273781 0.952988 1.018174 0.123 Uiso 1 1 calc R U . . .
B5' B 0.6322(3) 0.8352(3) 0.2230(3) 0.0395(7) Uani 1 1 d . . . . .
H5' H 0.577814 0.919478 0.179330 0.047 Uiso 1 1 calc R U . . .
B10' B 0.6806(3) 0.7011(4) 0.1469(3) 0.0435(8) Uani 1 1 d . . . . .
H10' H 0.660321 0.696031 0.052208 0.052 Uiso 1 1 calc R U . . .
B11 B 0.8200(3) 0.5906(3) 0.7383(3) 0.0392(7) Uani 1 1 d . . . . .
H11 H 0.843350 0.497716 0.789190 0.047 Uiso 1 1 calc R U . . .
B5 B 0.8730(3) 0.8557(3) 0.6933(3) 0.0380(7) Uani 1 1 d . . . . .
H5 H 0.931516 0.939674 0.714949 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1129(4) 0.7637(6) 0.9848(4) 0.0846(14) Uani 1 1 d . . . . .
H32A H 0.070081 0.844398 0.955939 0.127 Uiso 1 1 calc R U . . .
H32B H 0.086655 0.743651 1.067490 0.127 Uiso 1 1 calc R U . . .
H32C H 0.083309 0.695766 0.939452 0.127 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co3 C2 2.026(3) . ?
Co3 C2' 2.020(3) . ?
Co3 C1 2.026(2) . ?
Co3 C1' 2.024(3) . ?
Co3 B7 2.088(3) . ?
Co3 B4 2.076(3) . ?
Co3 B4' 2.082(3) . ?
Co3 B8 2.106(3) . ?
Co3 B8' 2.105(3) . ?
Co3 B7' 2.080(3) . ?
C2 H2 1.1200 . ?
C2 C1 1.645(4) . ?
C2 B7 1.716(4) . ?
C2 B6 1.713(4) . ?
C2 B11 1.702(4) . ?
N28 C30 1.519(4) . ?
N28 C29 1.534(5) . ?
N28 C31 1.459(4) . ?
N28 C32 1.455(4) . ?
C2' H2' 1.1200 . ?
C2' C1' 1.646(4) . ?
C2' B7' 1.709(4) . ?
C2' B6' 1.713(4) . ?
C2' B11' 1.701(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C1' 1.535(4) . ?
C4 C3 1.541(4) . ?
C1 C5 1.536(3) . ?
C1 B4 1.736(4) . ?
C1 B6 1.745(4) . ?
C1 B5 1.723(4) . ?
C1' B4' 1.733(4) . ?
C1' B6' 1.742(4) . ?
C1' B5' 1.708(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.556(4) . ?
C6 B8' 1.610(4) . ?
B7 H7 1.1200 . ?
B7 B8 1.803(5) . ?
B7 B12 1.764(4) . ?
B7 B11 1.783(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
B4 H4 1.1200 . ?
B4 B8 1.807(4) . ?
B4 B9 1.780(4) . ?
B4 B5 1.786(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 B8 1.613(4) . ?
B4' H4' 1.1200 . ?
B4' B8' 1.804(4) . ?
B4' B9' 1.764(4) . ?
B4' B5' 1.775(4) . ?
B8 B12 1.807(4) . ?
B8 B9 1.797(4) . ?
B8' B7' 1.798(4) . ?
B8' B12' 1.811(4) . ?
B8' B9' 1.805(4) . ?
B7' H7' 1.1200 . ?
B7' B12' 1.781(4) . ?
B7' B11' 1.780(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B12 H12 1.1200 . ?
B12 B9 1.790(5) . ?
B12 B10 1.793(4) . ?
B12 B11 1.781(5) . ?
B6' H6' 1.1200 . ?
B6' B11' 1.764(5) . ?
B6' B5' 1.757(5) . ?
B6' B10' 1.770(4) . ?
B12' H12' 1.1200 . ?
B12' B11' 1.779(4) . ?
B12' B9' 1.778(5) . ?
B12' B10' 1.789(5) . ?
B6 H6 1.1200 . ?
B6 B10 1.760(4) . ?
B6 B11 1.760(4) . ?
B6 B5 1.754(5) . ?
B11' H11' 1.1200 . ?
B11' B10' 1.773(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
B9' H9' 1.1200 . ?
B9' B5' 1.781(4) . ?
B9' B10' 1.782(5) . ?
B9 H9 1.1200 . ?
B9 B10 1.790(5) . ?
B9 B5 1.792(4) . ?
B10 H10 1.1200 . ?
B10 B11 1.776(5) . ?
B10 B5 1.771(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
B5' H5' 1.1200 . ?
B5' B10' 1.780(5) . ?
B10' H10' 1.1200 . ?
B11 H11 1.1200 . ?
B5 H5 1.1200 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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 C1 47.89(11) . . ?
C2 Co3 B7 49.26(10) . . ?
C2 Co3 B4 84.61(12) . . ?
C2 Co3 B4' 142.66(11) . . ?
C2 Co3 B8 85.37(11) . . ?
C2 Co3 B8' 101.29(11) . . ?
C2 Co3 B7' 91.52(12) . . ?
C2' Co3 C2 121.81(11) . . ?
C2' Co3 C1 167.13(11) . . ?
C2' Co3 C1' 48.04(11) . . ?
C2' Co3 B7 91.16(11) . . ?
C2' Co3 B4 142.36(12) . . ?
C2' Co3 B4' 84.50(11) . . ?
C2' Co3 B8 100.87(11) . . ?
C2' Co3 B8' 85.39(11) . . ?
C2' Co3 B7' 49.25(11) . . ?
C1 Co3 B7 85.58(11) . . ?
C1 Co3 B4 50.05(11) . . ?
C1 Co3 B4' 101.30(11) . . ?
C1 Co3 B8 86.73(11) . . ?
C1 Co3 B8' 89.38(11) . . ?
C1 Co3 B7' 119.02(12) . . ?
C1' Co3 C2 167.05(11) . . ?
C1' Co3 C1 143.42(11) . . ?
C1' Co3 B7 118.76(11) . . ?
C1' Co3 B4 100.87(12) . . ?
C1' Co3 B4' 49.91(10) . . ?
C1' Co3 B8 88.98(11) . . ?
C1' Co3 B8' 86.66(11) . . ?
C1' Co3 B7' 85.58(12) . . ?
B7 Co3 B8 50.92(12) . . ?
B7 Co3 B8' 141.27(13) . . ?
B4 Co3 B7 87.62(13) . . ?
B4 Co3 B4' 88.17(13) . . ?
B4 Co3 B8 51.20(12) . . ?
B4 Co3 B8' 117.60(13) . . ?
B4 Co3 B7' 166.88(12) . . ?
B4' Co3 B7 166.69(12) . . ?
B4' Co3 B8 117.55(13) . . ?
B4' Co3 B8' 51.03(12) . . ?
B8' Co3 B8 166.82(13) . . ?
B7' Co3 B7 99.35(13) . . ?
B7' Co3 B4' 87.35(13) . . ?
B7' Co3 B8 141.10(12) . . ?
B7' Co3 B8' 50.88(12) . . ?
Co3 C2 H2 107.9 . . ?
C1 C2 Co3 66.06(13) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 B7 112.6(2) . . ?
C1 C2 B6 62.59(17) . . ?
C1 C2 B11 112.8(2) . . ?
B7 C2 Co3 67.26(13) . . ?
B7 C2 H2 118.8 . . ?
B6 C2 Co3 123.88(19) . . ?
B6 C2 H2 116.2 . . ?
B6 C2 B7 114.2(2) . . ?
B11 C2 Co3 124.35(18) . . ?
B11 C2 H2 116.5 . . ?
B11 C2 B7 62.88(16) . . ?
B11 C2 B6 62.02(17) . . ?
C30 N28 C29 106.0(3) . . ?
C31 N28 C30 110.5(3) . . ?
C31 N28 C29 109.5(3) . . ?
C32 N28 C30 108.8(3) . . ?
C32 N28 C29 108.1(3) . . ?
C32 N28 C31 113.6(4) . . ?
Co3 C2' H2' 107.9 . . ?
C1' C2' Co3 66.13(13) . . ?
C1' C2' H2' 120.5 . . ?
C1' C2' B7' 112.4(2) . . ?
C1' C2' B6' 62.42(17) . . ?
C1' C2' B11' 112.4(2) . . ?
B7' C2' Co3 67.20(14) . . ?
B7' C2' H2' 118.6 . . ?
B7' C2' B6' 114.7(2) . . ?
B6' C2' Co3 124.06(18) . . ?
B6' C2' H2' 115.9 . . ?
B11' C2' Co3 124.26(17) . . ?
B11' C2' H2' 116.6 . . ?
B11' C2' B7' 62.93(17) . . ?
B11' C2' B6' 62.23(19) . . ?
H4A C4 H4B 107.8 . . ?
C1' C4 H4A 109.0 . . ?
C1' C4 H4B 109.0 . . ?
C1' C4 C3 113.1(2) . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C2 C1 Co3 66.05(12) . . ?
C2 C1 B4 109.51(19) . . ?
C2 C1 B6 60.63(16) . . ?
C2 C1 B5 108.6(2) . . ?
C5 C1 Co3 109.04(17) . . ?
C5 C1 C2 119.5(2) . . ?
C5 C1 B4 123.4(2) . . ?
C5 C1 B6 115.4(2) . . ?
C5 C1 B5 120.1(2) . . ?
B4 C1 Co3 66.48(13) . . ?
B4 C1 B6 112.0(2) . . ?
B6 C1 Co3 122.11(17) . . ?
B5 C1 Co3 122.28(17) . . ?
B5 C1 B4 62.18(17) . . ?
B5 C1 B6 60.75(18) . . ?
C2' C1' Co3 65.84(13) . . ?
C2' C1' B4' 109.4(2) . . ?
C2' C1' B6' 60.67(17) . . ?
C2' C1' B5' 108.9(2) . . ?
C4 C1' Co3 109.46(17) . . ?
C4 C1' C2' 119.8(2) . . ?
C4 C1' B4' 123.6(2) . . ?
C4 C1' B6' 114.7(2) . . ?
C4 C1' B5' 119.3(2) . . ?
B4' C1' Co3 66.77(13) . . ?
B4' C1' B6' 112.3(2) . . ?
B6' C1' Co3 122.21(19) . . ?
B5' C1' Co3 122.67(18) . . ?
B5' C1' B4' 62.09(17) . . ?
B5' C1' B6' 61.22(17) . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 B8' 110.5(2) . . ?
B8' C6 H6A 109.5 . . ?
B8' C6 H6B 109.5 . . ?
Co3 B7 H7 112.3 . . ?
C2 B7 Co3 63.48(13) . . ?
C2 B7 H7 125.6 . . ?
C2 B7 B8 105.5(2) . . ?
C2 B7 B12 104.7(2) . . ?
C2 B7 B11 58.19(15) . . ?
B8 B7 Co3 65.05(13) . . ?
B8 B7 H7 121.7 . . ?
B12 B7 Co3 118.1(2) . . ?
B12 B7 H7 120.3 . . ?
B12 B7 B8 60.86(18) . . ?
B12 B7 B11 60.29(18) . . ?
B11 B7 Co3 116.78(18) . . ?
B11 B7 H7 119.9 . . ?
B11 B7 B8 109.2(2) . . ?
C1 C5 C6 113.1(2) . . ?
C1 C5 H5A 109.0 . . ?
C1 C5 H5B 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
Co3 B4 H4 112.6 . . ?
C1 B4 Co3 63.47(13) . . ?
C1 B4 H4 124.6 . . ?
C1 B4 B8 106.4(2) . . ?
C1 B4 B9 105.7(2) . . ?
C1 B4 B5 58.57(16) . . ?
B8 B4 Co3 65.25(14) . . ?
B8 B4 H4 121.9 . . ?
B9 B4 Co3 117.6(2) . . ?
B9 B4 H4 120.4 . . ?
B9 B4 B8 60.11(17) . . ?
B9 B4 B5 60.30(17) . . ?
B5 B4 Co3 116.4(2) . . ?
B5 B4 H4 120.2 . . ?
B5 B4 B8 108.6(2) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 B8 110.9(2) . . ?
H3A C3 H3B 108.0 . . ?
B8 C3 H3A 109.5 . . ?
B8 C3 H3B 109.5 . . ?
Co3 B4' H4' 112.8 . . ?
C1' B4' Co3 63.32(13) . . ?
C1' B4' H4' 125.0 . . ?
C1' B4' B8' 106.5(2) . . ?
C1' B4' B9' 105.4(2) . . ?
C1' B4' B5' 58.25(16) . . ?
B8' B4' Co3 65.14(14) . . ?
B8' B4' H4' 121.4 . . ?
B9' B4' Co3 117.8(2) . . ?
B9' B4' H4' 120.2 . . ?
B9' B4' B8' 60.78(18) . . ?
B9' B4' B5' 60.43(18) . . ?
B5' B4' Co3 116.19(19) . . ?
B5' B4' H4' 120.1 . . ?
B5' B4' B8' 109.3(2) . . ?
B7 B8 Co3 64.02(13) . . ?
B7 B8 B4 106.0(2) . . ?
B7 B8 B12 58.51(17) . . ?
B4 B8 Co3 63.55(13) . . ?
B4 B8 B12 106.2(2) . . ?
C3 B8 Co3 105.42(18) . . ?
C3 B8 B7 121.8(2) . . ?
C3 B8 B4 119.8(2) . . ?
C3 B8 B12 128.6(2) . . ?
C3 B8 B9 127.3(2) . . ?
B12 B8 Co3 115.19(19) . . ?
B9 B8 Co3 115.32(17) . . ?
B9 B8 B7 105.8(2) . . ?
B9 B8 B4 59.20(17) . . ?
B9 B8 B12 59.54(18) . . ?
C6 B8' Co3 105.38(18) . . ?
C6 B8' B4' 120.6(2) . . ?
C6 B8' B7' 121.1(2) . . ?
C6 B8' B12' 128.3(2) . . ?
C6 B8' B9' 128.5(2) . . ?
B4' B8' Co3 63.83(13) . . ?
B4' B8' B12' 105.6(2) . . ?
B4' B8' B9' 58.51(17) . . ?
B7' B8' Co3 63.83(13) . . ?
B7' B8' B4' 105.9(2) . . ?
B7' B8' B12' 59.14(17) . . ?
B7' B8' B9' 105.4(2) . . ?
B12' B8' Co3 115.45(18) . . ?
B9' B8' Co3 114.74(18) . . ?
B9' B8' B12' 58.89(19) . . ?
Co3 B7' H7' 112.2 . . ?
C2' B7' Co3 63.55(14) . . ?
C2' B7' B8' 105.8(2) . . ?
C2' B7' H7' 125.5 . . ?
C2' B7' B12' 104.6(2) . . ?
C2' B7' B11' 58.31(16) . . ?
B8' B7' Co3 65.28(14) . . ?
B8' B7' H7' 121.6 . . ?
B12' B7' Co3 118.1(2) . . ?
B12' B7' B8' 60.82(17) . . ?
B12' B7' H7' 120.5 . . ?
B11' B7' Co3 116.9(2) . . ?
B11' B7' B8' 109.1(2) . . ?
B11' B7' H7' 120.0 . . ?
B11' B7' B12' 59.96(17) . . ?
N28 C30 H30A 109.5 . . ?
N28 C30 H30B 109.5 . . ?
N28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
B7 B12 B8 60.63(17) . . ?
B7 B12 H12 121.5 . . ?
B7 B12 B9 107.8(2) . . ?
B7 B12 B10 108.1(2) . . ?
B7 B12 B11 60.37(17) . . ?
B8 B12 H12 120.9 . . ?
B9 B12 B8 59.95(18) . . ?
B9 B12 H12 122.2 . . ?
B9 B12 B10 59.96(19) . . ?
B10 B12 B8 108.7(2) . . ?
B10 B12 H12 121.7 . . ?
B11 B12 B8 109.1(2) . . ?
B11 B12 H12 121.6 . . ?
B11 B12 B9 107.5(2) . . ?
B11 B12 B10 59.60(19) . . ?
C2' B6' C1' 56.91(16) . . ?
C2' B6' H6' 125.1 . . ?
C2' B6' B11' 58.54(17) . . ?
C2' B6' B5' 103.7(2) . . ?
C2' B6' B10' 104.8(2) . . ?
C1' B6' H6' 124.2 . . ?
C1' B6' B11' 105.0(2) . . ?
C1' B6' B5' 58.44(17) . . ?
C1' B6' B10' 105.8(2) . . ?
B11' B6' H6' 122.0 . . ?
B11' B6' B10' 60.23(19) . . ?
B5' B6' H6' 122.4 . . ?
B5' B6' B11' 108.1(2) . . ?
B5' B6' B10' 60.63(19) . . ?
B10' B6' H6' 122.2 . . ?
B8' B12' H12' 120.8 . . ?
B7' B12' B8' 60.05(17) . . ?
B7' B12' H12' 122.1 . . ?
B7' B12' B10' 107.8(2) . . ?
B11' B12' B8' 108.5(2) . . ?
B11' B12' B7' 59.98(17) . . ?
B11' B12' H12' 122.0 . . ?
B11' B12' B10' 59.58(19) . . ?
B9' B12' B8' 60.38(18) . . ?
B9' B12' B7' 107.2(2) . . ?
B9' B12' H12' 122.3 . . ?
B9' B12' B11' 107.0(2) . . ?
B9' B12' B10' 59.93(19) . . ?
B10' B12' B8' 109.1(2) . . ?
B10' B12' H12' 121.5 . . ?
C2 B6 C1 56.79(15) . . ?
C2 B6 H6 125.1 . . ?
C2 B6 B10 105.1(2) . . ?
C2 B6 B11 58.69(16) . . ?
C2 B6 B5 104.2(2) . . ?
C1 B6 H6 124.0 . . ?
C1 B6 B10 106.1(2) . . ?
C1 B6 B11 105.4(2) . . ?
C1 B6 B5 59.02(17) . . ?
B10 B6 H6 122.1 . . ?
B10 B6 B11 60.62(19) . . ?
B11 B6 H6 121.6 . . ?
B5 B6 H6 122.0 . . ?
B5 B6 B10 60.53(19) . . ?
B5 B6 B11 108.7(2) . . ?
C2' B11' B7' 58.76(16) . . ?
C2' B11' B6' 59.23(17) . . ?
C2' B11' B12' 105.0(2) . . ?
C2' B11' H11' 124.6 . . ?
C2' B11' B10' 105.2(2) . . ?
B7' B11' H11' 121.2 . . ?
B6' B11' B7' 108.7(2) . . ?
B6' B11' B12' 108.7(2) . . ?
B6' B11' H11' 121.0 . . ?
B6' B11' B10' 60.04(19) . . ?
B12' B11' B7' 60.05(17) . . ?
B12' B11' H11' 122.1 . . ?
B10' B11' B7' 108.6(2) . . ?
B10' B11' B12' 60.49(19) . . ?
B10' B11' H11' 122.0 . . ?
N28 C29 H29A 109.5 . . ?
N28 C29 H29B 109.5 . . ?
N28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
B4' B9' B8' 60.71(17) . . ?
B4' B9' B12' 108.8(2) . . ?
B4' B9' H9' 121.2 . . ?
B4' B9' B5' 60.10(17) . . ?
B4' B9' B10' 108.8(2) . . ?
B8' B9' H9' 120.5 . . ?
B12' B9' B8' 60.73(18) . . ?
B12' B9' H9' 121.5 . . ?
B12' B9' B5' 108.0(2) . . ?
B12' B9' B10' 60.35(19) . . ?
B5' B9' B8' 109.0(2) . . ?
B5' B9' H9' 121.8 . . ?
B5' B9' B10' 59.95(19) . . ?
B10' B9' B8' 109.8(2) . . ?
B10' B9' H9' 121.0 . . ?
B4 B9 B8 60.68(16) . . ?
B4 B9 B12 108.2(2) . . ?
B4 B9 H9 121.6 . . ?
B4 B9 B10 107.9(2) . . ?
B4 B9 B5 60.01(17) . . ?
B8 B9 H9 120.5 . . ?
B12 B9 B8 60.52(18) . . ?
B12 B9 H9 121.9 . . ?
B12 B9 B10 60.10(19) . . ?
B12 B9 B5 107.2(2) . . ?
B10 B9 B8 109.3(2) . . ?
B10 B9 H9 121.6 . . ?
B10 B9 B5 59.26(18) . . ?
B5 B9 B8 108.8(2) . . ?
B5 B9 H9 122.2 . . ?
B12 B10 H10 121.7 . . ?
B6 B10 B12 107.8(2) . . ?
B6 B10 B9 108.1(2) . . ?
B6 B10 H10 121.9 . . ?
B6 B10 B11 59.69(18) . . ?
B6 B10 B5 59.58(18) . . ?
B9 B10 B12 59.94(18) . . ?
B9 B10 H10 121.5 . . ?
B11 B10 B12 59.89(19) . . ?
B11 B10 B9 107.7(2) . . ?
B11 B10 H10 122.2 . . ?
B5 B10 B12 107.9(2) . . ?
B5 B10 B9 60.41(18) . . ?
B5 B10 H10 122.0 . . ?
B5 B10 B11 107.2(2) . . ?
N28 C31 H31A 109.5 . . ?
N28 C31 H31B 109.5 . . ?
N28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1' B5' B4' 59.66(16) . . ?
C1' B5' B6' 60.34(17) . . ?
C1' B5' B9' 105.8(2) . . ?
C1' B5' H5' 123.1 . . ?
C1' B5' B10' 106.8(2) . . ?
B4' B5' B9' 59.47(17) . . ?
B4' B5' H5' 121.1 . . ?
B4' B5' B10' 108.4(2) . . ?
B6' B5' B4' 109.6(2) . . ?
B6' B5' B9' 108.2(3) . . ?
B6' B5' H5' 120.7 . . ?
B6' B5' B10' 60.04(19) . . ?
B9' B5' H5' 122.6 . . ?
B10' B5' B9' 60.05(19) . . ?
B10' B5' H5' 121.9 . . ?
B6' B10' B12' 108.0(2) . . ?
B6' B10' B11' 59.74(19) . . ?
B6' B10' B9' 107.6(2) . . ?
B6' B10' B5' 59.33(18) . . ?
B6' B10' H10' 121.9 . . ?
B12' B10' H10' 121.7 . . ?
B11' B10' B12' 59.93(19) . . ?
B11' B10' B9' 107.1(2) . . ?
B11' B10' B5' 106.6(2) . . ?
B11' B10' H10' 122.4 . . ?
B9' B10' B12' 59.72(19) . . ?
B9' B10' H10' 122.0 . . ?
B5' B10' B12' 107.5(2) . . ?
B5' B10' B9' 60.00(18) . . ?
B5' B10' H10' 122.4 . . ?
C2 B11 B7 58.93(15) . . ?
C2 B11 B12 104.5(2) . . ?
C2 B11 B6 59.29(16) . . ?
C2 B11 B10 104.8(2) . . ?
C2 B11 H11 124.6 . . ?
B7 B11 H11 121.5 . . ?
B12 B11 B7 59.34(17) . . ?
B12 B11 H11 122.4 . . ?
B6 B11 B7 108.7(2) . . ?
B6 B11 B12 108.3(2) . . ?
B6 B11 B10 59.69(18) . . ?
B6 B11 H11 121.0 . . ?
B10 B11 B7 108.0(2) . . ?
B10 B11 B12 60.51(19) . . ?
B10 B11 H11 122.4 . . ?
C1 B5 B4 59.26(16) . . ?
C1 B5 B6 60.23(17) . . ?
C1 B5 B9 105.7(2) . . ?
C1 B5 B10 106.6(2) . . ?
C1 B5 H5 123.3 . . ?
B4 B5 B9 59.69(17) . . ?
B4 B5 H5 121.2 . . ?
B6 B5 B4 109.2(2) . . ?
B6 B5 B9 108.3(2) . . ?
B6 B5 B10 59.89(19) . . ?
B6 B5 H5 120.8 . . ?
B9 B5 H5 122.4 . . ?
B10 B5 B4 108.5(2) . . ?
B10 B5 B9 60.33(18) . . ?
B10 B5 H5 121.8 . . ?
N28 C32 H32A 109.5 . . ?
N28 C32 H32B 109.5 . . ?
N28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 C5 -99.1(2) . . . . ?
Co3 C2 C1 B4 51.65(16) . . . . ?
Co3 C2 C1 B6 156.55(17) . . . . ?
Co3 C2 C1 B5 117.86(18) . . . . ?
Co3 C2 B7 B8 -51.11(15) . . . . ?
Co3 C2 B7 B12 -114.4(2) . . . . ?
Co3 C2 B7 B11 -154.4(2) . . . . ?
Co3 C2 B6 C1 -25.98(18) . . . . ?
Co3 C2 B6 B10 73.7(3) . . . . ?
Co3 C2 B6 B11 114.4(2) . . . . ?
Co3 C2 B6 B5 10.9(3) . . . . ?
Co3 C2 B11 B7 28.8(2) . . . . ?
Co3 C2 B11 B12 -10.7(3) . . . . ?
Co3 C2 B11 B6 -113.7(2) . . . . ?
Co3 C2 B11 B10 -73.5(3) . . . . ?
Co3 C2' C1' C4 -99.4(2) . . . . ?
Co3 C2' C1' B4' 51.96(16) . . . . ?
Co3 C2' C1' B6' 157.23(17) . . . . ?
Co3 C2' C1' B5' 118.14(19) . . . . ?
Co3 C2' B7' B8' -51.23(16) . . . . ?
Co3 C2' B7' B12' -114.5(2) . . . . ?
Co3 C2' B7' B11' -154.3(2) . . . . ?
Co3 C2' B6' C1' -25.29(19) . . . . ?
Co3 C2' B6' B11' 114.3(2) . . . . ?
Co3 C2' B6' B5' 11.4(3) . . . . ?
Co3 C2' B6' B10' 74.1(3) . . . . ?
Co3 C2' B11' B7' 29.0(2) . . . . ?
Co3 C2' B11' B6' -114.0(2) . . . . ?
Co3 C2' B11' B12' -10.9(3) . . . . ?
Co3 C2' B11' B10' -73.8(3) . . . . ?
Co3 C1 C5 C6 -29.3(3) . . . . ?
Co3 C1 B4 B8 50.59(16) . . . . ?
Co3 C1 B4 B9 113.40(19) . . . . ?
Co3 C1 B4 B5 152.65(19) . . . . ?
Co3 C1 B6 C2 25.43(19) . . . . ?
Co3 C1 B6 B10 -72.3(3) . . . . ?
Co3 C1 B6 B11 -9.0(3) . . . . ?
Co3 C1 B6 B5 -111.8(2) . . . . ?
Co3 C1 B5 B4 -29.9(2) . . . . ?
Co3 C1 B5 B6 111.5(2) . . . . ?
Co3 C1 B5 B9 9.1(3) . . . . ?
Co3 C1 B5 B10 72.2(3) . . . . ?
Co3 C1' B4' B8' 50.24(16) . . . . ?
Co3 C1' B4' B9' 113.7(2) . . . . ?
Co3 C1' B4' B5' 153.1(2) . . . . ?
Co3 C1' B6' C2' 24.66(18) . . . . ?
Co3 C1' B6' B11' -10.2(3) . . . . ?
Co3 C1' B6' B5' -112.4(2) . . . . ?
Co3 C1' B6' B10' -73.0(3) . . . . ?
Co3 C1' B5' B4' -29.6(2) . . . . ?
Co3 C1' B5' B6' 111.7(2) . . . . ?
Co3 C1' B5' B9' 9.4(3) . . . . ?
Co3 C1' B5' B10' 72.3(3) . . . . ?
Co3 B7 B8 B4 -49.09(16) . . . . ?
Co3 B7 B8 C3 92.6(2) . . . . ?
Co3 B7 B8 B12 -148.62(18) . . . . ?
Co3 B7 B8 B9 -110.90(18) . . . . ?
Co3 B7 B12 B8 32.36(18) . . . . ?
Co3 B7 B12 B9 -6.0(3) . . . . ?
Co3 B7 B12 B10 -69.4(3) . . . . ?
Co3 B7 B12 B11 -106.5(2) . . . . ?
Co3 B7 B11 C2 -25.6(2) . . . . ?
Co3 B7 B11 B12 108.6(2) . . . . ?
Co3 B7 B11 B6 7.9(3) . . . . ?
Co3 B7 B11 B10 71.1(2) . . . . ?
Co3 B4 B8 B7 49.36(16) . . . . ?
Co3 B4 B8 C3 -93.3(2) . . . . ?
Co3 B4 B8 B12 110.5(2) . . . . ?
Co3 B4 B8 B9 148.5(2) . . . . ?
Co3 B4 B9 B8 -32.4(2) . . . . ?
Co3 B4 B9 B12 6.5(3) . . . . ?
Co3 B4 B9 B10 70.1(3) . . . . ?
Co3 B4 B9 B5 106.3(2) . . . . ?
Co3 B4 B5 C1 27.32(18) . . . . ?
Co3 B4 B5 B6 -7.7(3) . . . . ?
Co3 B4 B5 B9 -108.1(2) . . . . ?
Co3 B4 B5 B10 -71.4(3) . . . . ?
Co3 B4' B8' C6 -93.0(2) . . . . ?
Co3 B4' B8' B7' 49.41(16) . . . . ?
Co3 B4' B8' B12' 111.10(18) . . . . ?
Co3 B4' B8' B9' 147.97(18) . . . . ?
Co3 B4' B9' B8' -32.95(18) . . . . ?
Co3 B4' B9' B12' 5.5(3) . . . . ?
Co3 B4' B9' B5' 105.9(2) . . . . ?
Co3 B4' B9' B10' 69.7(3) . . . . ?
Co3 B4' B5' C1' 26.8(2) . . . . ?
Co3 B4' B5' B6' -8.5(3) . . . . ?
Co3 B4' B5' B9' -108.6(2) . . . . ?
Co3 B4' B5' B10' -72.3(2) . . . . ?
Co3 B8 B12 B7 -31.15(18) . . . . ?
Co3 B8 B12 B9 105.8(2) . . . . ?
Co3 B8 B12 B10 69.5(3) . . . . ?
Co3 B8 B12 B11 6.1(3) . . . . ?
Co3 B8 B9 B4 31.2(2) . . . . ?
Co3 B8 B9 B12 -105.5(2) . . . . ?
Co3 B8 B9 B10 -69.1(3) . . . . ?
Co3 B8 B9 B5 -6.0(3) . . . . ?
Co3 B8' B7' C2' 50.21(16) . . . . ?
Co3 B8' B7' B12' 148.4(2) . . . . ?
Co3 B8' B7' B11' 111.6(2) . . . . ?
Co3 B8' B12' B7' -31.4(2) . . . . ?
Co3 B8' B12' B11' 5.2(3) . . . . ?
Co3 B8' B12' B9' 104.7(2) . . . . ?
Co3 B8' B12' B10' 68.6(3) . . . . ?
Co3 B8' B9' B4' 31.60(18) . . . . ?
Co3 B8' B9' B12' -105.9(2) . . . . ?
Co3 B8' B9' B5' -5.5(3) . . . . ?
Co3 B8' B9' B10' -69.4(3) . . . . ?
Co3 B7' B12' B8' 32.71(19) . . . . ?
Co3 B7' B12' B11' -106.5(2) . . . . ?
Co3 B7' B12' B9' -6.4(3) . . . . ?
Co3 B7' B12' B10' -69.6(3) . . . . ?
Co3 B7' B11' C2' -25.85(19) . . . . ?
Co3 B7' B11' B6' 7.2(3) . . . . ?
Co3 B7' B11' B12' 108.5(2) . . . . ?
Co3 B7' B11' B10' 71.0(3) . . . . ?
C2 C1 C5 C6 43.4(3) . . . . ?
C2 C1 B4 Co3 -51.41(16) . . . . ?
C2 C1 B4 B8 -0.8(3) . . . . ?
C2 C1 B4 B9 62.0(2) . . . . ?
C2 C1 B4 B5 101.2(2) . . . . ?
C2 C1 B6 B10 -97.7(2) . . . . ?
C2 C1 B6 B11 -34.4(2) . . . . ?
C2 C1 B6 B5 -137.2(2) . . . . ?
C2 C1 B5 B4 -102.8(2) . . . . ?
C2 C1 B5 B6 38.64(19) . . . . ?
C2 C1 B5 B9 -63.8(3) . . . . ?
C2 C1 B5 B10 -0.7(3) . . . . ?
C2 B7 B8 Co3 50.19(15) . . . . ?
C2 B7 B8 B4 1.1(3) . . . . ?
C2 B7 B8 C3 142.8(2) . . . . ?
C2 B7 B8 B12 -98.4(2) . . . . ?
C2 B7 B8 B9 -60.7(2) . . . . ?
C2 B7 B12 B8 99.8(2) . . . . ?
C2 B7 B12 B9 61.4(3) . . . . ?
C2 B7 B12 B10 -1.9(3) . . . . ?
C2 B7 B12 B11 -39.0(2) . . . . ?
C2 B7 B11 B12 134.2(2) . . . . ?
C2 B7 B11 B6 33.5(2) . . . . ?
C2 B7 B11 B10 96.8(2) . . . . ?
C2 B6 B10 B12 2.7(3) . . . . ?
C2 B6 B10 B9 -60.6(3) . . . . ?
C2 B6 B10 B11 39.7(2) . . . . ?
C2 B6 B10 B5 -98.0(2) . . . . ?
C2 B6 B11 B7 -33.4(2) . . . . ?
C2 B6 B11 B12 -96.3(2) . . . . ?
C2 B6 B11 B10 -133.7(2) . . . . ?
C2 B6 B5 C1 -35.87(18) . . . . ?
C2 B6 B5 B4 -1.3(3) . . . . ?
C2 B6 B5 B9 62.1(2) . . . . ?
C2 B6 B5 B10 99.5(2) . . . . ?
C2' C1' B4' Co3 -51.44(16) . . . . ?
C2' C1' B4' B8' -1.2(3) . . . . ?
C2' C1' B4' B9' 62.3(3) . . . . ?
C2' C1' B4' B5' 101.7(2) . . . . ?
C2' C1' B6' B11' -34.90(19) . . . . ?
C2' C1' B6' B5' -137.1(2) . . . . ?
C2' C1' B6' B10' -97.6(2) . . . . ?
C2' C1' B5' B4' -102.5(2) . . . . ?
C2' C1' B5' B6' 38.8(2) . . . . ?
C2' C1' B5' B9' -63.4(3) . . . . ?
C2' C1' B5' B10' -0.6(3) . . . . ?
C2' B7' B12' B8' 100.2(2) . . . . ?
C2' B7' B12' B11' -39.0(2) . . . . ?
C2' B7' B12' B9' 61.1(3) . . . . ?
C2' B7' B12' B10' -2.1(3) . . . . ?
C2' B7' B11' B6' 33.1(2) . . . . ?
C2' B7' B11' B12' 134.3(2) . . . . ?
C2' B7' B11' B10' 96.8(2) . . . . ?
C2' B6' B11' B7' -32.91(19) . . . . ?
C2' B6' B11' B12' -96.7(2) . . . . ?
C2' B6' B11' B10' -134.0(2) . . . . ?
C2' B6' B5' C1' -35.94(19) . . . . ?
C2' B6' B5' B4' -1.0(3) . . . . ?
C2' B6' B5' B9' 62.2(3) . . . . ?
C2' B6' B5' B10' 99.4(2) . . . . ?
C2' B6' B10' B12' 2.5(3) . . . . ?
C2' B6' B10' B11' 39.4(2) . . . . ?
C2' B6' B10' B9' -60.6(3) . . . . ?
C2' B6' B10' B5' -97.6(2) . . . . ?
C2' B11' B10' B6' -39.8(2) . . . . ?
C2' B11' B10' B12' 98.9(2) . . . . ?
C2' B11' B10' B9' 60.9(3) . . . . ?
C2' B11' B10' B5' -2.1(3) . . . . ?
C4 C1' B4' Co3 98.6(2) . . . . ?
C4 C1' B4' B8' 148.9(2) . . . . ?
C4 C1' B4' B9' -147.6(2) . . . . ?
C4 C1' B4' B5' -108.3(3) . . . . ?
C4 C1' B6' C2' -111.6(2) . . . . ?
C4 C1' B6' B11' -146.5(2) . . . . ?
C4 C1' B6' B5' 111.3(3) . . . . ?
C4 C1' B6' B10' 150.7(2) . . . . ?
C4 C1' B5' B4' 114.9(3) . . . . ?
C4 C1' B5' B6' -103.8(3) . . . . ?
C4 C1' B5' B9' 153.9(2) . . . . ?
C4 C1' B5' B10' -143.2(2) . . . . ?
C4 C3 B8 Co3 -29.5(3) . . . . ?
C4 C3 B8 B7 -98.2(3) . . . . ?
C4 C3 B8 B4 38.5(3) . . . . ?
C4 C3 B8 B12 -171.2(3) . . . . ?
C4 C3 B8 B9 110.7(3) . . . . ?
C1 C2 B7 Co3 49.41(17) . . . . ?
C1 C2 B7 B8 -1.7(3) . . . . ?
C1 C2 B7 B12 -65.0(3) . . . . ?
C1 C2 B7 B11 -105.0(2) . . . . ?
C1 C2 B6 B10 99.7(2) . . . . ?
C1 C2 B6 B11 140.4(2) . . . . ?
C1 C2 B6 B5 36.91(19) . . . . ?
C1 C2 B11 B7 104.6(2) . . . . ?
C1 C2 B11 B12 65.1(3) . . . . ?
C1 C2 B11 B6 -37.9(2) . . . . ?
C1 C2 B11 B10 2.3(3) . . . . ?
C1 B4 B8 Co3 -49.56(15) . . . . ?
C1 B4 B8 B7 -0.2(3) . . . . ?
C1 B4 B8 C3 -142.9(2) . . . . ?
C1 B4 B8 B12 60.9(3) . . . . ?
C1 B4 B8 B9 98.9(2) . . . . ?
C1 B4 B9 B8 -100.2(2) . . . . ?
C1 B4 B9 B12 -61.3(3) . . . . ?
C1 B4 B9 B10 2.3(3) . . . . ?
C1 B4 B9 B5 38.4(2) . . . . ?
C1 B4 B5 B6 -35.00(19) . . . . ?
C1 B4 B5 B9 -135.5(2) . . . . ?
C1 B4 B5 B10 -98.7(2) . . . . ?
C1 B6 B10 B12 61.9(3) . . . . ?
C1 B6 B10 B9 -1.5(3) . . . . ?
C1 B6 B10 B11 98.9(2) . . . . ?
C1 B6 B10 B5 -38.8(2) . . . . ?
C1 B6 B11 C2 33.6(2) . . . . ?
C1 B6 B11 B7 0.2(3) . . . . ?
C1 B6 B11 B12 -62.7(3) . . . . ?
C1 B6 B11 B10 -100.1(2) . . . . ?
C1 B6 B5 B4 34.60(19) . . . . ?
C1 B6 B5 B9 98.0(2) . . . . ?
C1 B6 B5 B10 135.4(2) . . . . ?
C1' C2' B7' Co3 49.60(17) . . . . ?
C1' C2' B7' B8' -1.6(3) . . . . ?
C1' C2' B7' B12' -64.9(3) . . . . ?
C1' C2' B7' B11' -104.7(2) . . . . ?
C1' C2' B6' B11' 139.6(2) . . . . ?
C1' C2' B6' B5' 36.7(2) . . . . ?
C1' C2' B6' B10' 99.4(2) . . . . ?
C1' C2' B11' B7' 104.6(2) . . . . ?
C1' C2' B11' B6' -38.4(2) . . . . ?
C1' C2' B11' B12' 64.7(3) . . . . ?
C1' C2' B11' B10' 1.8(3) . . . . ?
C1' C4 C3 B8 39.8(3) . . . . ?
C1' B4' B8' Co3 -49.21(15) . . . . ?
C1' B4' B8' C6 -142.2(2) . . . . ?
C1' B4' B8' B7' 0.2(3) . . . . ?
C1' B4' B8' B12' 61.9(2) . . . . ?
C1' B4' B8' B9' 98.8(2) . . . . ?
C1' B4' B9' B8' -100.5(2) . . . . ?
C1' B4' B9' B12' -62.1(3) . . . . ?
C1' B4' B9' B5' 38.3(2) . . . . ?
C1' B4' B9' B10' 2.1(3) . . . . ?
C1' B4' B5' B6' -35.2(2) . . . . ?
C1' B4' B5' B9' -135.3(2) . . . . ?
C1' B4' B5' B10' -99.1(2) . . . . ?
C1' B6' B11' C2' 34.19(18) . . . . ?
C1' B6' B11' B7' 1.3(3) . . . . ?
C1' B6' B11' B12' -62.5(2) . . . . ?
C1' B6' B11' B10' -99.8(2) . . . . ?
C1' B6' B5' B4' 34.9(2) . . . . ?
C1' B6' B5' B9' 98.2(2) . . . . ?
C1' B6' B5' B10' 135.4(2) . . . . ?
C1' B6' B10' B12' 61.7(3) . . . . ?
C1' B6' B10' B11' 98.6(2) . . . . ?
C1' B6' B10' B9' -1.4(3) . . . . ?
C1' B6' B10' B5' -38.5(2) . . . . ?
C1' B5' B10' B6' 39.6(2) . . . . ?
C1' B5' B10' B12' -61.3(3) . . . . ?
C1' B5' B10' B11' 1.7(3) . . . . ?
C1' B5' B10' B9' -98.9(2) . . . . ?
C6 B8' B7' Co3 92.8(2) . . . . ?
C6 B8' B7' C2' 143.0(2) . . . . ?
C6 B8' B7' B12' -118.8(3) . . . . ?
C6 B8' B7' B11' -155.7(2) . . . . ?
C6 B8' B12' B7' 107.1(3) . . . . ?
C6 B8' B12' B11' 143.8(3) . . . . ?
C6 B8' B12' B9' -116.7(3) . . . . ?
C6 B8' B12' B10' -152.9(3) . . . . ?
C6 B8' B9' B4' -106.1(3) . . . . ?
C6 B8' B9' B12' 116.4(3) . . . . ?
C6 B8' B9' B5' -143.1(3) . . . . ?
C6 B8' B9' B10' 152.9(3) . . . . ?
B7 C2 C1 Co3 -50.02(17) . . . . ?
B7 C2 C1 C5 -149.2(2) . . . . ?
B7 C2 C1 B4 1.6(3) . . . . ?
B7 C2 C1 B6 106.5(2) . . . . ?
B7 C2 C1 B5 67.8(3) . . . . ?
B7 C2 B6 C1 -103.9(2) . . . . ?
B7 C2 B6 B10 -4.3(3) . . . . ?
B7 C2 B6 B11 36.4(2) . . . . ?
B7 C2 B6 B5 -67.0(3) . . . . ?
B7 C2 B11 B12 -39.5(2) . . . . ?
B7 C2 B11 B6 -142.5(2) . . . . ?
B7 C2 B11 B10 -102.3(2) . . . . ?
B7 B8 B12 B9 136.9(2) . . . . ?
B7 B8 B12 B10 100.7(2) . . . . ?
B7 B8 B12 B11 37.3(2) . . . . ?
B7 B8 B9 B4 99.5(2) . . . . ?
B7 B8 B9 B12 -37.25(19) . . . . ?
B7 B8 B9 B10 -0.8(3) . . . . ?
B7 B8 B9 B5 62.3(3) . . . . ?
B7 B12 B9 B4 -0.3(3) . . . . ?
B7 B12 B9 B8 38.7(2) . . . . ?
B7 B12 B9 B10 -101.0(2) . . . . ?
B7 B12 B9 B5 -63.6(3) . . . . ?
B7 B12 B10 B6 -0.5(3) . . . . ?
B7 B12 B10 B9 100.5(2) . . . . ?
B7 B12 B10 B11 -37.4(2) . . . . ?
B7 B12 B10 B5 62.4(3) . . . . ?
B7 B12 B11 C2 39.3(2) . . . . ?
B7 B12 B11 B6 101.3(2) . . . . ?
B7 B12 B11 B10 138.3(2) . . . . ?
C5 C1 B4 Co3 98.0(2) . . . . ?
C5 C1 B4 B8 148.6(2) . . . . ?
C5 C1 B4 B9 -148.6(2) . . . . ?
C5 C1 B4 B5 -109.4(3) . . . . ?
C5 C1 B6 C2 -111.0(3) . . . . ?
C5 C1 B6 B10 151.3(2) . . . . ?
C5 C1 B6 B11 -145.4(2) . . . . ?
C5 C1 B6 B5 111.8(3) . . . . ?
C5 C1 B5 B4 114.5(3) . . . . ?
C5 C1 B5 B6 -104.1(3) . . . . ?
C5 C1 B5 B9 153.5(3) . . . . ?
C5 C1 B5 B10 -143.5(2) . . . . ?
C5 C6 B8' Co3 -30.2(3) . . . . ?
C5 C6 B8' B4' 38.1(3) . . . . ?
C5 C6 B8' B7' -98.6(3) . . . . ?
C5 C6 B8' B12' -171.9(3) . . . . ?
C5 C6 B8' B9' 110.4(3) . . . . ?
B4 C1 C5 C6 -103.1(3) . . . . ?
B4 C1 B6 C2 100.7(2) . . . . ?
B4 C1 B6 B10 3.0(3) . . . . ?
B4 C1 B6 B11 66.3(3) . . . . ?
B4 C1 B6 B5 -36.5(2) . . . . ?
B4 C1 B5 B6 141.4(2) . . . . ?
B4 C1 B5 B9 39.0(2) . . . . ?
B4 C1 B5 B10 102.1(2) . . . . ?
B4 B8 B12 B7 -99.1(2) . . . . ?
B4 B8 B12 B9 37.8(2) . . . . ?
B4 B8 B12 B10 1.6(3) . . . . ?
B4 B8 B12 B11 -61.8(3) . . . . ?
B4 B8 B9 B12 -136.7(2) . . . . ?
B4 B8 B9 B10 -100.3(2) . . . . ?
B4 B8 B9 B5 -37.2(2) . . . . ?
B4 B9 B10 B12 -101.0(2) . . . . ?
B4 B9 B10 B6 -0.5(3) . . . . ?
B4 B9 B10 B11 -63.6(3) . . . . ?
B4 B9 B10 B5 36.5(2) . . . . ?
B4 B9 B5 C1 -38.8(2) . . . . ?
B4 B9 B5 B6 -102.0(2) . . . . ?
B4 B9 B5 B10 -139.2(2) . . . . ?
C3 C4 C1' Co3 -29.3(3) . . . . ?
C3 C4 C1' C2' 43.4(3) . . . . ?
C3 C4 C1' B4' -103.8(3) . . . . ?
C3 C4 C1' B6' 112.4(3) . . . . ?
C3 C4 C1' B5' -178.0(2) . . . . ?
C3 B8 B12 B7 107.6(3) . . . . ?
C3 B8 B12 B9 -115.5(3) . . . . ?
C3 B8 B12 B10 -151.8(3) . . . . ?
C3 B8 B12 B11 144.8(3) . . . . ?
C3 B8 B9 B4 -105.8(3) . . . . ?
C3 B8 B9 B12 117.5(3) . . . . ?
C3 B8 B9 B10 153.9(3) . . . . ?
C3 B8 B9 B5 -143.0(3) . . . . ?
B4' C1' B6' C2' 100.4(2) . . . . ?
B4' C1' B6' B11' 65.5(3) . . . . ?
B4' C1' B6' B5' -36.7(2) . . . . ?
B4' C1' B6' B10' 2.8(3) . . . . ?
B4' C1' B5' B6' 141.3(2) . . . . ?
B4' C1' B5' B9' 39.0(2) . . . . ?
B4' C1' B5' B10' 101.8(2) . . . . ?
B4' B8' B7' Co3 -49.41(16) . . . . ?
B4' B8' B7' C2' 0.8(3) . . . . ?
B4' B8' B7' B12' 98.9(2) . . . . ?
B4' B8' B7' B11' 62.1(3) . . . . ?
B4' B8' B12' B7' -99.4(2) . . . . ?
B4' B8' B12' B11' -62.8(3) . . . . ?
B4' B8' B12' B9' 36.71(19) . . . . ?
B4' B8' B12' B10' 0.5(3) . . . . ?
B4' B8' B9' B12' -137.5(2) . . . . ?
B4' B8' B9' B5' -37.1(2) . . . . ?
B4' B8' B9' B10' -101.0(2) . . . . ?
B4' B9' B5' C1' -39.1(2) . . . . ?
B4' B9' B5' B6' -102.5(2) . . . . ?
B4' B9' B5' B10' -139.7(2) . . . . ?
B4' B9' B10' B6' -0.4(3) . . . . ?
B4' B9' B10' B12' -101.4(2) . . . . ?
B4' B9' B10' B11' -63.3(3) . . . . ?
B4' B9' B10' B5' 36.3(2) . . . . ?
B4' B5' B10' B6' 102.5(2) . . . . ?
B4' B5' B10' B12' 1.6(3) . . . . ?
B4' B5' B10' B11' 64.6(3) . . . . ?
B4' B5' B10' B9' -36.0(2) . . . . ?
B8 B7 B12 B9 -38.4(2) . . . . ?
B8 B7 B12 B10 -101.7(2) . . . . ?
B8 B7 B12 B11 -138.8(2) . . . . ?
B8 B7 B11 C2 -96.7(2) . . . . ?
B8 B7 B11 B12 37.5(2) . . . . ?
B8 B7 B11 B6 -63.2(3) . . . . ?
B8 B7 B11 B10 0.1(3) . . . . ?
B8 B4 B9 B12 38.9(2) . . . . ?
B8 B4 B9 B10 102.5(2) . . . . ?
B8 B4 B9 B5 138.6(2) . . . . ?
B8 B4 B5 C1 98.3(2) . . . . ?
B8 B4 B5 B6 63.3(3) . . . . ?
B8 B4 B5 B9 -37.2(2) . . . . ?
B8 B4 B5 B10 -0.4(3) . . . . ?
B8 B12 B9 B4 -39.0(2) . . . . ?
B8 B12 B9 B10 -139.7(2) . . . . ?
B8 B12 B9 B5 -102.3(2) . . . . ?
B8 B12 B10 B6 -64.8(3) . . . . ?
B8 B12 B10 B9 36.3(2) . . . . ?
B8 B12 B10 B11 -101.7(2) . . . . ?
B8 B12 B10 B5 -1.8(3) . . . . ?
B8 B12 B11 C2 1.9(3) . . . . ?
B8 B12 B11 B7 -37.4(2) . . . . ?
B8 B12 B11 B6 63.9(3) . . . . ?
B8 B12 B11 B10 100.9(2) . . . . ?
B8 B9 B10 B12 -36.6(2) . . . . ?
B8 B9 B10 B6 63.9(3) . . . . ?
B8 B9 B10 B11 0.8(3) . . . . ?
B8 B9 B10 B5 100.9(2) . . . . ?
B8 B9 B5 C1 -1.3(3) . . . . ?
B8 B9 B5 B4 37.5(2) . . . . ?
B8 B9 B5 B6 -64.5(3) . . . . ?
B8 B9 B5 B10 -101.7(3) . . . . ?
B8' C6 C5 C1 40.4(3) . . . . ?
B8' B4' B9' B12' 38.5(2) . . . . ?
B8' B4' B9' B5' 138.9(2) . . . . ?
B8' B4' B9' B10' 102.6(3) . . . . ?
B8' B4' B5' C1' 97.9(2) . . . . ?
B8' B4' B5' B6' 62.6(3) . . . . ?
B8' B4' B5' B9' -37.5(2) . . . . ?
B8' B4' B5' B10' -1.2(3) . . . . ?
B8' B7' B12' B11' -139.2(2) . . . . ?
B8' B7' B12' B9' -39.1(2) . . . . ?
B8' B7' B12' B10' -102.3(3) . . . . ?
B8' B7' B11' C2' -97.2(2) . . . . ?
B8' B7' B11' B6' -64.1(3) . . . . ?
B8' B7' B11' B12' 37.2(2) . . . . ?
B8' B7' B11' B10' -0.3(3) . . . . ?
B8' B12' B11' C2' 2.6(3) . . . . ?
B8' B12' B11' B7' -36.7(2) . . . . ?
B8' B12' B11' B6' 64.7(3) . . . . ?
B8' B12' B11' B10' 101.8(3) . . . . ?
B8' B12' B9' B4' -38.5(2) . . . . ?
B8' B12' B9' B5' -102.2(2) . . . . ?
B8' B12' B9' B10' -139.9(2) . . . . ?
B8' B12' B10' B6' -63.9(3) . . . . ?
B8' B12' B10' B11' -100.8(2) . . . . ?
B8' B12' B10' B9' 36.3(2) . . . . ?
B8' B12' B10' B5' -1.3(3) . . . . ?
B8' B9' B5' C1' -1.8(3) . . . . ?
B8' B9' B5' B4' 37.3(2) . . . . ?
B8' B9' B5' B6' -65.1(3) . . . . ?
B8' B9' B5' B10' -102.3(3) . . . . ?
B8' B9' B10' B6' 64.3(3) . . . . ?
B8' B9' B10' B12' -36.7(2) . . . . ?
B8' B9' B10' B11' 1.4(3) . . . . ?
B8' B9' B10' B5' 101.1(2) . . . . ?
B7' C2' C1' Co3 -50.15(17) . . . . ?
B7' C2' C1' C4 -149.6(2) . . . . ?
B7' C2' C1' B4' 1.8(3) . . . . ?
B7' C2' C1' B6' 107.1(2) . . . . ?
B7' C2' C1' B5' 68.0(3) . . . . ?
B7' C2' B6' C1' -103.5(2) . . . . ?
B7' C2' B6' B11' 36.1(2) . . . . ?
B7' C2' B6' B5' -66.8(3) . . . . ?
B7' C2' B6' B10' -4.1(3) . . . . ?
B7' C2' B11' B6' -143.0(2) . . . . ?
B7' C2' B11' B12' -39.9(2) . . . . ?
B7' C2' B11' B10' -102.8(2) . . . . ?
B7' B8' B12' B11' 36.7(2) . . . . ?
B7' B8' B12' B9' 136.2(2) . . . . ?
B7' B8' B12' B10' 100.0(2) . . . . ?
B7' B8' B9' B4' 99.5(2) . . . . ?
B7' B8' B9' B12' -38.1(2) . . . . ?
B7' B8' B9' B5' 62.4(3) . . . . ?
B7' B8' B9' B10' -1.6(3) . . . . ?
B7' B12' B11' C2' 39.3(2) . . . . ?
B7' B12' B11' B6' 101.3(2) . . . . ?
B7' B12' B11' B10' 138.5(2) . . . . ?
B7' B12' B9' B4' 0.5(3) . . . . ?
B7' B12' B9' B8' 38.94(19) . . . . ?
B7' B12' B9' B5' -63.2(3) . . . . ?
B7' B12' B9' B10' -101.0(2) . . . . ?
B7' B12' B10' B6' -0.3(3) . . . . ?
B7' B12' B10' B11' -37.1(2) . . . . ?
B7' B12' B10' B9' 100.0(2) . . . . ?
B7' B12' B10' B5' 62.4(3) . . . . ?
B7' B11' B10' B6' -101.4(2) . . . . ?
B7' B11' B10' B12' 37.3(2) . . . . ?
B7' B11' B10' B9' -0.7(3) . . . . ?
B7' B11' B10' B5' -63.7(3) . . . . ?
B12 B7 B8 Co3 148.62(18) . . . . ?
B12 B7 B8 B4 99.5(2) . . . . ?
B12 B7 B8 C3 -118.7(3) . . . . ?
B12 B7 B8 B9 37.72(19) . . . . ?
B12 B7 B11 C2 -134.2(2) . . . . ?
B12 B7 B11 B6 -100.7(3) . . . . ?
B12 B7 B11 B10 -37.5(2) . . . . ?
B12 B8 B9 B4 136.7(2) . . . . ?
B12 B8 B9 B10 36.5(2) . . . . ?
B12 B8 B9 B5 99.5(3) . . . . ?
B12 B9 B10 B6 100.5(2) . . . . ?
B12 B9 B10 B11 37.5(2) . . . . ?
B12 B9 B10 B5 137.5(2) . . . . ?
B12 B9 B5 C1 62.7(3) . . . . ?
B12 B9 B5 B4 101.4(2) . . . . ?
B12 B9 B5 B6 -0.6(3) . . . . ?
B12 B9 B5 B10 -37.8(2) . . . . ?
B12 B10 B11 C2 98.6(2) . . . . ?
B12 B10 B11 B7 37.0(2) . . . . ?
B12 B10 B11 B6 138.5(2) . . . . ?
B12 B10 B5 C1 -61.1(3) . . . . ?
B12 B10 B5 B4 1.4(3) . . . . ?
B12 B10 B5 B6 -100.6(3) . . . . ?
B12 B10 B5 B9 37.9(2) . . . . ?
B6' C2' C1' Co3 -157.23(17) . . . . ?
B6' C2' C1' C4 103.3(3) . . . . ?
B6' C2' C1' B4' -105.3(2) . . . . ?
B6' C2' C1' B5' -39.1(2) . . . . ?
B6' C2' B7' Co3 118.4(2) . . . . ?
B6' C2' B7' B8' 67.2(3) . . . . ?
B6' C2' B7' B12' 3.9(3) . . . . ?
B6' C2' B7' B11' -35.9(2) . . . . ?
B6' C2' B11' B7' 143.0(2) . . . . ?
B6' C2' B11' B12' 103.1(2) . . . . ?
B6' C2' B11' B10' 40.2(2) . . . . ?
B6' C1' B4' Co3 -116.8(2) . . . . ?
B6' C1' B4' B8' -66.6(3) . . . . ?
B6' C1' B4' B9' -3.1(3) . . . . ?
B6' C1' B4' B5' 36.3(2) . . . . ?
B6' C1' B5' B4' -141.3(2) . . . . ?
B6' C1' B5' B9' -102.3(3) . . . . ?
B6' C1' B5' B10' -39.5(2) . . . . ?
B6' B11' B10' B12' 138.7(2) . . . . ?
B6' B11' B10' B9' 100.7(2) . . . . ?
B6' B11' B10' B5' 37.7(2) . . . . ?
B6' B5' B10' B12' -100.9(2) . . . . ?
B6' B5' B10' B11' -37.9(2) . . . . ?
B6' B5' B10' B9' -138.5(2) . . . . ?
B12' B8' B7' Co3 -148.4(2) . . . . ?
B12' B8' B7' C2' -98.1(2) . . . . ?
B12' B8' B7' B11' -36.8(2) . . . . ?
B12' B8' B9' B4' 137.5(2) . . . . ?
B12' B8' B9' B5' 100.5(2) . . . . ?
B12' B8' B9' B10' 36.5(2) . . . . ?
B12' B7' B11' C2' -134.3(2) . . . . ?
B12' B7' B11' B6' -101.2(3) . . . . ?
B12' B7' B11' B10' -37.5(2) . . . . ?
B12' B11' B10' B6' -138.7(2) . . . . ?
B12' B11' B10' B9' -38.0(2) . . . . ?
B12' B11' B10' B5' -101.0(2) . . . . ?
B12' B9' B5' C1' 62.7(3) . . . . ?
B12' B9' B5' B4' 101.8(2) . . . . ?
B12' B9' B5' B6' -0.7(3) . . . . ?
B12' B9' B5' B10' -37.9(2) . . . . ?
B12' B9' B10' B6' 101.0(3) . . . . ?
B12' B9' B10' B11' 38.1(2) . . . . ?
B12' B9' B10' B5' 137.7(2) . . . . ?
B6 C2 C1 Co3 -156.55(17) . . . . ?
B6 C2 C1 C5 104.3(3) . . . . ?
B6 C2 C1 B4 -104.9(2) . . . . ?
B6 C2 C1 B5 -38.7(2) . . . . ?
B6 C2 B7 Co3 118.3(2) . . . . ?
B6 C2 B7 B8 67.2(3) . . . . ?
B6 C2 B7 B12 3.9(3) . . . . ?
B6 C2 B7 B11 -36.1(2) . . . . ?
B6 C2 B11 B7 142.5(2) . . . . ?
B6 C2 B11 B12 103.0(3) . . . . ?
B6 C2 B11 B10 40.2(2) . . . . ?
B6 C1 C5 C6 112.6(3) . . . . ?
B6 C1 B4 Co3 -116.70(19) . . . . ?
B6 C1 B4 B8 -66.1(2) . . . . ?
B6 C1 B4 B9 -3.3(3) . . . . ?
B6 C1 B4 B5 36.0(2) . . . . ?
B6 C1 B5 B4 -141.4(2) . . . . ?
B6 C1 B5 B9 -102.4(2) . . . . ?
B6 C1 B5 B10 -39.3(2) . . . . ?
B6 B10 B11 C2 -39.98(19) . . . . ?
B6 B10 B11 B7 -101.6(2) . . . . ?
B6 B10 B11 B12 -138.5(2) . . . . ?
B6 B10 B5 C1 39.5(2) . . . . ?
B6 B10 B5 B4 101.9(2) . . . . ?
B6 B10 B5 B9 138.5(2) . . . . ?
B11' C2' C1' Co3 -118.90(19) . . . . ?
B11' C2' C1' C4 141.7(2) . . . . ?
B11' C2' C1' B4' -66.9(3) . . . . ?
B11' C2' C1' B6' 38.3(2) . . . . ?
B11' C2' C1' B5' -0.8(3) . . . . ?
B11' C2' B7' Co3 154.3(2) . . . . ?
B11' C2' B7' B8' 103.0(2) . . . . ?
B11' C2' B7' B12' 39.8(2) . . . . ?
B11' C2' B6' C1' -139.6(2) . . . . ?
B11' C2' B6' B5' -103.0(2) . . . . ?
B11' C2' B6' B10' -40.2(2) . . . . ?
B11' B7' B12' B8' 139.2(2) . . . . ?
B11' B7' B12' B9' 100.1(2) . . . . ?
B11' B7' B12' B10' 36.9(2) . . . . ?
B11' B6' B5' C1' -96.9(2) . . . . ?
B11' B6' B5' B4' -62.0(3) . . . . ?
B11' B6' B5' B9' 1.3(3) . . . . ?
B11' B6' B5' B10' 38.5(2) . . . . ?
B11' B6' B10' B12' -36.9(2) . . . . ?
B11' B6' B10' B9' -100.0(3) . . . . ?
B11' B6' B10' B5' -137.0(2) . . . . ?
B11' B12' B9' B4' 63.6(3) . . . . ?
B11' B12' B9' B8' 102.0(2) . . . . ?
B11' B12' B9' B5' -0.1(3) . . . . ?
B11' B12' B9' B10' -37.9(2) . . . . ?
B11' B12' B10' B6' 36.8(2) . . . . ?
B11' B12' B10' B9' 137.1(2) . . . . ?
B11' B12' B10' B5' 99.4(2) . . . . ?
B9' B4' B8' Co3 -147.97(18) . . . . ?
B9' B4' B8' C6 119.0(3) . . . . ?
B9' B4' B8' B7' -98.6(2) . . . . ?
B9' B4' B8' B12' -36.9(2) . . . . ?
B9' B4' B5' C1' 135.3(2) . . . . ?
B9' B4' B5' B6' 100.1(3) . . . . ?
B9' B4' B5' B10' 36.2(2) . . . . ?
B9' B8' B7' Co3 -110.40(19) . . . . ?
B9' B8' B7' C2' -60.2(2) . . . . ?
B9' B8' B7' B12' 38.0(2) . . . . ?
B9' B8' B7' B11' 1.2(3) . . . . ?
B9' B8' B12' B7' -136.2(2) . . . . ?
B9' B8' B12' B11' -99.5(3) . . . . ?
B9' B8' B12' B10' -36.2(2) . . . . ?
B9' B12' B11' C2' -61.1(3) . . . . ?
B9' B12' B11' B7' -100.4(2) . . . . ?
B9' B12' B11' B6' 0.9(3) . . . . ?
B9' B12' B11' B10' 38.0(2) . . . . ?
B9' B12' B10' B6' -100.3(2) . . . . ?
B9' B12' B10' B11' -137.1(2) . . . . ?
B9' B12' B10' B5' -37.7(2) . . . . ?
B9' B5' B10' B6' 138.5(2) . . . . ?
B9' B5' B10' B12' 37.5(2) . . . . ?
B9' B5' B10' B11' 100.5(2) . . . . ?
B9 B4 B8 Co3 -148.5(2) . . . . ?
B9 B4 B8 B7 -99.1(2) . . . . ?
B9 B4 B8 C3 118.2(3) . . . . ?
B9 B4 B8 B12 -38.0(2) . . . . ?
B9 B4 B5 C1 135.5(2) . . . . ?
B9 B4 B5 B6 100.5(2) . . . . ?
B9 B4 B5 B10 36.8(2) . . . . ?
B9 B8 B12 B7 -136.9(2) . . . . ?
B9 B8 B12 B10 -36.3(2) . . . . ?
B9 B8 B12 B11 -99.6(2) . . . . ?
B9 B12 B10 B6 -101.0(3) . . . . ?
B9 B12 B10 B11 -137.9(2) . . . . ?
B9 B12 B10 B5 -38.1(2) . . . . ?
B9 B12 B11 C2 -61.5(3) . . . . ?
B9 B12 B11 B7 -100.9(2) . . . . ?
B9 B12 B11 B6 0.4(3) . . . . ?
B9 B12 B11 B10 37.5(2) . . . . ?
B9 B10 B11 C2 61.1(3) . . . . ?
B9 B10 B11 B7 -0.5(3) . . . . ?
B9 B10 B11 B12 -37.5(2) . . . . ?
B9 B10 B11 B6 101.0(2) . . . . ?
B9 B10 B5 C1 -98.9(2) . . . . ?
B9 B10 B5 B4 -36.5(2) . . . . ?
B9 B10 B5 B6 -138.5(2) . . . . ?
B10 B12 B9 B4 100.7(2) . . . . ?
B10 B12 B9 B8 139.7(2) . . . . ?
B10 B12 B9 B5 37.4(2) . . . . ?
B10 B12 B11 C2 -99.0(2) . . . . ?
B10 B12 B11 B7 -138.3(2) . . . . ?
B10 B12 B11 B6 -37.0(2) . . . . ?
B10 B6 B11 C2 133.7(2) . . . . ?
B10 B6 B11 B7 100.3(3) . . . . ?
B10 B6 B11 B12 37.4(2) . . . . ?
B10 B6 B5 C1 -135.4(2) . . . . ?
B10 B6 B5 B4 -100.8(2) . . . . ?
B10 B6 B5 B9 -37.4(2) . . . . ?
B10 B9 B5 C1 100.4(3) . . . . ?
B10 B9 B5 B4 139.2(2) . . . . ?
B10 B9 B5 B6 37.2(2) . . . . ?
B5' C1' B4' Co3 -153.1(2) . . . . ?
B5' C1' B4' B8' -102.9(2) . . . . ?
B5' C1' B4' B9' -39.4(2) . . . . ?
B5' C1' B6' C2' 137.1(2) . . . . ?
B5' C1' B6' B11' 102.2(2) . . . . ?
B5' C1' B6' B10' 39.5(2) . . . . ?
B5' B4' B8' Co3 -110.67(19) . . . . ?
B5' B4' B8' C6 156.3(2) . . . . ?
B5' B4' B8' B7' -61.3(3) . . . . ?
B5' B4' B8' B12' 0.4(3) . . . . ?
B5' B4' B8' B9' 37.3(2) . . . . ?
B5' B4' B9' B8' -138.9(2) . . . . ?
B5' B4' B9' B12' -100.4(2) . . . . ?
B5' B4' B9' B10' -36.3(2) . . . . ?
B5' B6' B11' C2' 95.3(2) . . . . ?
B5' B6' B11' B7' 62.4(3) . . . . ?
B5' B6' B11' B12' -1.4(3) . . . . ?
B5' B6' B11' B10' -38.7(2) . . . . ?
B5' B6' B10' B12' 100.1(2) . . . . ?
B5' B6' B10' B11' 137.0(2) . . . . ?
B5' B6' B10' B9' 37.1(2) . . . . ?
B5' B9' B10' B6' -36.8(2) . . . . ?
B5' B9' B10' B12' -137.7(2) . . . . ?
B5' B9' B10' B11' -99.7(2) . . . . ?
B10' B6' B11' C2' 134.0(2) . . . . ?
B10' B6' B11' B7' 101.1(2) . . . . ?
B10' B6' B11' B12' 37.3(2) . . . . ?
B10' B6' B5' C1' -135.4(2) . . . . ?
B10' B6' B5' B4' -100.4(3) . . . . ?
B10' B6' B5' B9' -37.2(2) . . . . ?
B10' B12' B11' C2' -99.2(3) . . . . ?
B10' B12' B11' B7' -138.5(2) . . . . ?
B10' B12' B11' B6' -37.1(2) . . . . ?
B10' B12' B9' B4' 101.4(2) . . . . ?
B10' B12' B9' B8' 139.9(2) . . . . ?
B10' B12' B9' B5' 37.7(2) . . . . ?
B10' B9' B5' C1' 100.6(3) . . . . ?
B10' B9' B5' B4' 139.7(2) . . . . ?
B10' B9' B5' B6' 37.2(2) . . . . ?
B11 C2 C1 Co3 -118.9(2) . . . . ?
B11 C2 C1 C5 142.0(2) . . . . ?
B11 C2 C1 B4 -67.2(3) . . . . ?
B11 C2 C1 B6 37.7(2) . . . . ?
B11 C2 C1 B5 -1.0(3) . . . . ?
B11 C2 B7 Co3 154.4(2) . . . . ?
B11 C2 B7 B8 103.3(2) . . . . ?
B11 C2 B7 B12 40.0(2) . . . . ?
B11 C2 B6 C1 -140.4(2) . . . . ?
B11 C2 B6 B10 -40.7(2) . . . . ?
B11 C2 B6 B5 -103.5(2) . . . . ?
B11 B7 B8 Co3 111.34(19) . . . . ?
B11 B7 B8 B4 62.3(2) . . . . ?
B11 B7 B8 C3 -156.0(2) . . . . ?
B11 B7 B8 B12 -37.27(19) . . . . ?
B11 B7 B8 B9 0.4(3) . . . . ?
B11 B7 B12 B8 138.8(2) . . . . ?
B11 B7 B12 B9 100.4(2) . . . . ?
B11 B7 B12 B10 37.1(2) . . . . ?
B11 B12 B9 B4 63.4(3) . . . . ?
B11 B12 B9 B8 102.4(2) . . . . ?
B11 B12 B9 B10 -37.3(2) . . . . ?
B11 B12 B9 B5 0.1(3) . . . . ?
B11 B12 B10 B6 36.9(2) . . . . ?
B11 B12 B10 B9 137.9(2) . . . . ?
B11 B12 B10 B5 99.8(2) . . . . ?
B11 B6 B10 B12 -37.0(2) . . . . ?
B11 B6 B10 B9 -100.4(2) . . . . ?
B11 B6 B10 B5 -137.7(2) . . . . ?
B11 B6 B5 C1 -97.2(2) . . . . ?
B11 B6 B5 B4 -62.6(3) . . . . ?
B11 B6 B5 B9 0.9(3) . . . . ?
B11 B6 B5 B10 38.2(2) . . . . ?
B11 B10 B5 C1 2.1(3) . . . . ?
B11 B10 B5 B4 64.5(3) . . . . ?
B11 B10 B5 B6 -37.4(2) . . . . ?
B11 B10 B5 B9 101.0(2) . . . . ?
B5 C1 C5 C6 -177.9(2) . . . . ?
B5 C1 B4 Co3 -152.65(19) . . . . ?
B5 C1 B4 B8 -102.1(2) . . . . ?
B5 C1 B4 B9 -39.3(2) . . . . ?
B5 C1 B6 C2 137.2(2) . . . . ?
B5 C1 B6 B10 39.5(2) . . . . ?
B5 C1 B6 B11 102.8(2) . . . . ?
B5 B4 B8 Co3 -111.2(2) . . . . ?
B5 B4 B8 B7 -61.9(3) . . . . ?
B5 B4 B8 C3 155.5(2) . . . . ?
B5 B4 B8 B12 -0.7(3) . . . . ?
B5 B4 B8 B9 37.3(2) . . . . ?
B5 B4 B9 B8 -138.6(2) . . . . ?
B5 B4 B9 B12 -99.7(2) . . . . ?
B5 B4 B9 B10 -36.2(2) . . . . ?
B5 B6 B10 B12 100.7(3) . . . . ?
B5 B6 B10 B9 37.4(2) . . . . ?
B5 B6 B10 B11 137.7(2) . . . . ?
B5 B6 B11 C2 95.5(2) . . . . ?
B5 B6 B11 B7 62.1(3) . . . . ?
B5 B6 B11 B12 -0.8(3) . . . . ?
B5 B6 B11 B10 -38.2(2) . . . . ?
B5 B9 B10 B12 -137.5(2) . . . . ?
B5 B9 B10 B6 -37.0(2) . . . . ?
B5 B9 B10 B11 -100.1(2) . . . . ?
B5 B10 B11 C2 -2.6(3) . . . . ?
B5 B10 B11 B7 -64.2(3) . . . . ?
B5 B10 B11 B12 -101.1(2) . . . . ?
B5 B10 B11 B6 37.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.159
_oxdiff_exptl_absorpt_empirical_full_min 0.479
