# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_2023acc0030_d1_100k
_database_code_depnum_ccdc_archive 'CCDC 2267757'
loop_
_audit_author_name
_audit_author_address
'Mark E Light'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2025-03-12 downloaded from the CCDC.
;
_audit_creation_date             2023-06-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
jginerplanas@icmab.es
light@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C43.67 H67.23 B20 Co2 N3.89 O13.89, 0.11(C3 H7 N O)'
_chemical_formula_sum            'C44 H68 B20 Co2 N4 O14'
_chemical_formula_weight         1211.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20B10N2O2Co1
_chemical_oxdiff_usercomment     Co-1-3-26
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'
O O 0.0492 0.0322 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   22.08450(10)
_cell_length_b                   7.71750(10)
_cell_length_c                   37.4206(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.0650(10)
_cell_angle_gamma                90
_cell_volume                     6097.06(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    117831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3170
_cell_measurement_theta_min      3.6600
_shelx_estimated_absorpt_T_max   0.732
_shelx_estimated_absorpt_T_min   0.394
_exptl_absorpt_coefficient_mu    4.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0355
-1 0 0 0.0355
0 5 2 0.1098
0 -5 -2 0.1098
1 0 -5 0.0781
-1 0 5 0.0781

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DMF, methanol and water  by slow evaporation'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
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
0.9992 -0.0001 -0.0001 -0.0199 0.0691 -0.0119
-0.9992 0.0001 0.0001 0.0199 -0.0691 0.0119
0.0117 4.9973 2.0040 0.0313 -0.1338 -0.9919
-0.0117 -4.9973 -2.0040 -0.0313 0.1338 0.9919
0.9979 -0.0003 -4.9973 0.1937 0.0684 0.0137
-0.9979 0.0003 4.9973 -0.1937 -0.0684 -0.0137

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            208150
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.772
_diffrn_reflns_theta_min         3.678
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_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 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -51.70   0.38    1.00    --  -45.18 -13.00-133.00  185
  2  ω     43.00 121.28   0.38    1.00    --   45.18  13.00  37.00  206
  3  ω   -129.00 -91.00   0.38    5.00    --  -97.00 -13.00-133.00  100
  4  ω    -62.00 -34.64   0.38    1.00    --  -45.18 -55.00 132.25   72
  5  ω    -62.00 -33.88   0.38    1.00    --  -45.18 -59.00  41.41   74
  6  ω    -62.00 -33.88   0.38    1.00    --  -45.18 -60.00 140.31   74
  7  ω    -88.00 -16.94   0.38    1.00    --  -45.18 125.00 -30.00  187
  8  ω   -118.00 -35.92   0.38    1.00    --  -45.18 -53.00 134.95  216
  9  ω    -62.00 -33.88   0.38    1.00    --  -45.18 -60.00 117.32   74
 10  ω   -118.00 -35.92   0.38    1.00    --  -45.18 -52.00  43.45  216
 11  ω    -62.00 -34.64   0.38    1.00    --  -45.18 -55.00  42.97   72
 12  ω    -23.00  29.06   0.38    1.00    --  -45.18  38.00 150.00  137
 13  ω    -62.00 -33.88   0.38    1.00    --  -45.18 -59.00  31.97   74
 14  ω    -62.00 -33.88   0.38    1.00    --  -45.18 -58.00 172.83   74
 15  ω    -62.00 -33.88   0.38    1.00    --  -45.18 -60.00  80.78   74
 16  ω    -62.00 -32.74   0.38    1.00    --  -45.18 -61.00  95.76   77
 17  ω    -62.00 -32.74   0.38    1.00    --  -45.18 -61.00 132.31   77
 18  ω    -30.00  14.08   0.38    1.00    --   45.18 -38.00 -90.00  116
 19  ω     39.00 118.80   0.38    1.00    --   45.18  38.00 120.00  210
 20  ω     39.00 122.22   0.38    1.00    --   45.18  19.00 120.00  219
 21  ω   -170.00 -86.78   0.38    5.00    --  -97.00 -55.00  71.38  219
 22  ω   -170.00 -85.64   0.38    5.00    --  -97.00 -58.00-156.22  222
 23  ω    -93.00 -23.84   0.38    5.00    --  -97.00  93.00 175.04  182
 24  ω   -170.00 -85.64   0.38    5.00    --  -97.00 -57.00  70.46  222
 25  ω   -170.00 -86.78   0.38    5.00    --  -97.00 -55.00 103.36  219
 26  ω   -170.00 -85.64   0.38    5.00    --  -97.00 -58.00  50.69  222
 27  ω   -170.00 -87.92   0.38    5.00    --  -97.00 -51.00-158.38  216
 28  ω   -170.00 -85.64   0.38    5.00    --  -97.00 -57.00 163.08  222
 29  ω    -92.00 -26.26   0.38    5.00    --  -97.00  96.00  83.48  173
 30  ω   -170.00 -86.78   0.38    5.00    --  -97.00 -61.00-141.15  219
 31  ω   -170.00 -85.64   0.38    5.00    --  -97.00 -57.00  63.26  222
 32  ω   -170.00 -87.92   0.38    5.00    --  -97.00 -52.00 123.45  216
 33  ω   -170.00 -85.64   0.38    5.00    --  -97.00 -57.00-171.12  222
 34  ω    -93.00 -26.12   0.38    5.00    --  -97.00  97.00 137.14  176
 35  ω   -170.00 -87.92   0.38    5.00    --  -97.00 -52.00 105.82  216
 36  ω   -170.00 -85.64   0.38    5.00    --  -97.00 -58.00  91.29  222
 37  ω   -170.00 -86.78   0.38    5.00    --  -97.00 -61.00  90.00  219
 38  ω   -170.00 -85.64   0.38    5.00    --  -97.00 -57.00 156.15  222
 39  ω   -170.00 -86.78   0.38    5.00    --  -97.00 -56.00  54.23  219
 40  ω   -170.00 -86.78   0.38    5.00    --  -97.00 -55.00  79.29  219
 41  ω   -170.00 -86.78   0.38    5.00    --  -97.00 -56.00-175.51  219
 42  ω   -170.00 -86.78   0.38    5.00    --  -97.00 -61.00 120.00  219
 43  ω    -55.00 -23.84   0.38    5.00    --  -97.00  61.00-180.00   82
 44  ω   -170.00 -85.64   0.38    5.00    --  -97.00 -58.00 169.78  222
 45  ω   -170.00 -85.64   0.38    5.00    --  -97.00 -59.00-161.41  222
 46  ω    -98.00 -27.70   0.38    5.00    --  -97.00 116.00  86.91  185
 47  ω   -170.00 -87.92   0.38    5.00    --  -97.00 -52.00  88.44  216
 48  ω   -170.00 -87.92   0.38    5.00    --  -97.00 -51.00 118.57  216
 49  ω   -170.00 -87.92   0.38    5.00    --  -97.00 -52.00 169.05  216
 50  ω   -170.00 -86.78   0.38    5.00    --  -97.00 -61.00 127.60  219
 51  ω   -170.00 -85.64   0.38    5.00    --  -97.00 -58.00-160.70  222
 52  ω   -170.00 -85.64   0.38    5.00    --  -97.00 -58.00-165.06  222
 53  ω   -169.00 -89.20   0.38    5.00    --  -97.00 -50.00 133.43  210
 54  ω   -171.00 -88.92   0.38    5.00    --  -97.00 -44.00-171.21  216
 55  ω    -55.00 -23.84   0.38    5.00    --  -97.00  61.00-120.00   82
 56  ω   -170.00 -86.78   0.38    5.00    --  -97.00 -61.00  72.75  219
 57  ω   -171.00 -88.92   0.38    5.00    --  -97.00 -44.00  66.50  216
 58  ω   -170.00 -85.64   0.38    5.00    --  -97.00 -58.00-168.36  222
 59  ω   -169.00 -89.20   0.38    5.00    --  -97.00 -50.00 126.33  210
 60  ω   -170.00 -85.64   0.38    5.00    --  -97.00 -58.00  61.98  222
 61  ω   -170.00 -86.78   0.38    5.00    --  -97.00 -54.00 175.16  219
 62  ω   -169.00 -89.20   0.38    5.00    --  -97.00 -50.00 110.37  210
 63  ω   -168.00 -88.96   0.38    5.00    --  -97.00 -50.00 144.90  208
 64  ω   -112.00 -85.78   0.38    5.00    --  -97.00 -57.00 101.57   69
 65  ω   -116.00 -89.78   0.38    5.00    --  -97.00 -46.00-161.72   69
 66  ω   -146.00-108.00   0.38    5.00    --  -97.00 -77.00 -30.00  100
 67  ω   -117.00 -90.78   0.38    5.00    --  -97.00 -44.00  81.15   69
 68  ω   -114.00 -87.78   0.38    5.00    --  -97.00 -51.00 101.06   69
 69  ω   -122.00 -87.80   0.38    5.00    --  -97.00 -51.00 157.90   90
 70  ω    -52.00 -23.88   0.38    5.00    --  -97.00  61.00 150.00   74
 71  ω    -62.00 -24.76   0.38    5.00    --  -97.00  77.00-120.00   98
 72  ω   -114.00 -87.78   0.38    5.00    --  -97.00 -52.00 119.45   69
 73  ω   -115.00 -88.78   0.38    5.00    --  -97.00 -61.00  60.00   69
 74  ω   -115.00 -87.64   0.38    5.00    --  -97.00 -59.00  44.23   72
 75  ω   -113.00 -86.78   0.38    5.00    --  -97.00 -61.00 150.00   69
 76  ω   -112.00 -86.92   0.38    5.00    --  -97.00 -61.00  97.64   66
 77  ω   -113.00 -86.78   0.38    5.00    --  -97.00 -60.00  81.76   69
 78  ω   -112.00 -86.92   0.38    5.00    --  -97.00 -54.00  67.54   66
 79  ω   -113.00 -86.78   0.38    5.00    --  -97.00 -54.00 177.24   69
 80  ω   -113.00 -86.78   0.38    5.00    --  -97.00 -55.00 169.47   69
 81  ω   -113.00 -86.78   0.38    5.00    --  -97.00 -57.00 149.42   69
 82  ω     49.00  88.14   0.38    5.00    --  109.75 -95.00 120.00  103
 83  ω     39.00  86.88   0.38    5.00    --  109.75-125.00-150.00  126
 84  ω     38.00  84.36   0.38    5.00    --  109.75 -95.00-150.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0199436000
_diffrn_orient_matrix_UB_12      0.0234564000
_diffrn_orient_matrix_UB_13      -0.0427495000
_diffrn_orient_matrix_UB_21      0.0691878000
_diffrn_orient_matrix_UB_22      -0.0269880000
_diffrn_orient_matrix_UB_23      0.0001234000
_diffrn_orient_matrix_UB_31      -0.0119135000
_diffrn_orient_matrix_UB_32      -0.1964045000
_diffrn_orient_matrix_UB_33      -0.0051079000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11299
_reflns_number_total             12029
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (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 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         12029
_refine_ls_number_restraints     433
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1348P)²+13.2519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2258
_refine_ls_wR_factor_ref         0.2288
_refine_special_details          
'The 2 DMF molecules that point to the centre of the larger cavity are disordered and have been modelled as split over several sites. The geometry was restrained using a rigid group approach and the occupancies were first refined (to sum to unity) and then fixed at these refined values. The atomic displacement parameters were restrained using ShelXL RIGU, SIMU & DELU commands). The hydrogen atoms of the water molecules were clearly identified in the difference map and then restrained using ShelXL DFIX & DANG commands with atomic displacement parameters constrained to 1.5 times that of the parent oxygen. All other hydrogen atoms were placed in idealised positions and refined as riding on the parent atom.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H2WA-O2W
 0.9 with sigma of 0.02
 O2W-H2WB
 0.9 with sigma of 0.02
 H2WA-H2WB
 1.5 with sigma of 0.02
 N4A-C43 \\sim N4A-C44
 with sigma of 0.02
 N4B-C43B \\sim N4B-C44B
 with sigma of 0.02
 N3A-C41A \\sim N3A-C40A
 with sigma of 0.02
 N3B-C41B \\sim N3B-C40B
 with sigma of 0.02
 N3C-C41C \\sim N3C-C40C
 with sigma of 0.02
3. Restrained planarity
 C42, C43, C44, N4A, O12A
 with sigma of 0.1
 C42B, C43B, C44B, N4B, O12B
 with sigma of 0.1
 C39A, C40A, C41A, N3A, O11A
 with sigma of 0.1
 C39B, C40B, C41B, N3B, O11B
 with sigma of 0.1
 C39C, C40C, C41C, N3C, O11C
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C42 \\sim C42B \\sim C43 \\sim C43B \\sim C44 \\sim C44B \\sim N4A \\sim N4B
\\sim O12A \\sim O12B: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.002 within 2A
C39A \\sim C39B \\sim C39C \\sim C40A \\sim C40B \\sim C40C \\sim C41A \\sim
C41B \\sim C41C \\sim N3A \\sim N3B \\sim N3C \\sim O11A \\sim O11B \\sim O11C:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.002 within 2A
Uanis(O11A) = Uanis(C39A) = Uanis(N3A) = Uanis(C41A) = Uanis(C40A)
5. Rigid body (RIGU) restrains
 C42, C42B, C43, C43B, C44, C44B, N4A, N4B, O12A, O12B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.001
 C39A, C39B, C39C, C40A, C40B, C40C, C41A, C41B, C41C, N3A, N3B, N3C, O11A,
 O11B, O11C
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: C39A(0.57) H39A(0.57) C40A(0.57) H40A(0.57) H40B(0.57) H40C(0.57)
 C41A(0.57) H41A(0.57) H41B(0.57) H41C(0.57) N3A(0.57) O11A(0.57) C39B(0.32)
 H39B(0.32) C40B(0.32) H40D(0.32) H40E(0.32) H40F(0.32) C41B(0.32) H41D(0.32)
 H41E(0.32) H41F(0.32) N3B(0.32) O11B(0.32) C39C(0.11) H39C(0.11) C40C(0.11)
 H40G(0.11) H40H(0.11) H40I(0.11) C41C(0.11) H41G(0.11) H41H(0.11) H41I(0.11)
 N3C(0.11) O11C(0.11) C42(0.6) H42(0.6) C43(0.6) H43A(0.6) H43B(0.6) H43C(0.6)
 C44(0.6) H44A(0.6) H44B(0.6) H44C(0.6) N4A(0.6) O12A(0.6) C42B(0.4) H42B(0.4)
 C43B(0.4) H43D(0.4) H43E(0.4) H43F(0.4) C44B(0.4) H44D(0.4) H44E(0.4)
 H44F(0.4) N4B(0.4) O12B(0.4)
7.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
7.b Free rotating group:
 C39A(C40A,C41A,N3A,O11A), C39B(C40B,C41B,N3B,O11B), C39C(C40C,C41C,N3C,O11C),
 C42(C43,C44,N4A,O12A), C42B(C43B,C44B,N4B,O12B)
7.c Me refined with riding coordinates:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F),
 C41B(H41D,H41E,H41F), C40C(H40G,H40H,H40I), C41C(H41G,H41H,H41I), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C43B(H43D,H43E,H43F), C44B(H44D,H44E,H44F)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C6(H6A), C7(H7A), C11(H11A), C12(H12A), C14(H14A),
 C15(H15A), C19(H19A), C20(H20A), C22(H22), C23(H23), C27(H27), C28(H28),
 C30(H30), C31(H31), C33(H33), C36(H36), C39A(H39A), C39B(H39B), C39C(H39C),
 C42(H42), C42B(H42B)
7.e Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10), B11(H11), B12(H12), B13(H13), B14(H14), B15(H15), B16(H16), B17(H17),
  B18(H18), B19(H19), B20(H20)
;
_atom_sites_solution_hydrogens   mixed
_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
B1 B 0.46202(17) -0.1030(5) 0.75397(10) 0.0282(7) Uani 1 1 d . . . . .
H1 H 0.437088 -0.226610 0.756579 0.034 Uiso 1 1 calc R U . . .
B2 B 0.47039(17) -0.0304(5) 0.71038(10) 0.0259(7) Uani 1 1 d . . . . .
H2 H 0.450619 -0.105150 0.683860 0.031 Uiso 1 1 calc R U . . .
B3 B 0.54318(16) 0.0851(5) 0.71921(10) 0.0258(7) Uani 1 1 d . . . . .
H3 H 0.571236 0.086801 0.698671 0.031 Uiso 1 1 calc R U . . .
B4 B 0.42024(16) 0.0841(5) 0.73190(9) 0.0244(7) Uani 1 1 d . . . . .
H4 H 0.367470 0.084333 0.719663 0.029 Uiso 1 1 calc R U . . .
B5 B 0.46195(16) 0.2697(5) 0.75366(10) 0.0242(7) Uani 1 1 d . . . . .
H5 H 0.436928 0.393571 0.755976 0.029 Uiso 1 1 calc R U . . .
B6 B -0.03059(18) 0.9386(6) 0.28639(11) 0.0345(9) Uani 1 1 d . . . . .
H6 H -0.050484 0.936569 0.310690 0.041 Uiso 1 1 calc R U . . .
B7 B 0.03982(19) 1.0530(6) 0.28784(12) 0.0343(8) Uani 1 1 d . . . . .
H7 H 0.066535 1.127546 0.313261 0.041 Uiso 1 1 calc R U . . .
B8 B 0.03394(19) 1.1254(6) 0.24166(12) 0.0394(10) Uani 1 1 d . . . . .
H8 H 0.056173 1.248899 0.236063 0.047 Uiso 1 1 calc R U . . .
B9 B 0.07977(17) 0.9403(5) 0.26023(10) 0.0290(8) Uani 1 1 d . . . . .
H9 H 0.132689 0.940586 0.267266 0.035 Uiso 1 1 calc R U . . .
B10 B 0.03433(17) 0.7551(5) 0.24206(10) 0.0286(8) Uani 1 1 d . . . . .
H10 H 0.056913 0.631305 0.236931 0.034 Uiso 1 1 calc R U . . .
B11 B 0.20263(19) 0.6083(6) 0.23611(11) 0.0335(8) Uani 1 1 d . . . . .
H11 H 0.172376 0.727297 0.232469 0.040 Uiso 1 1 calc R U . . .
B12 B 0.25083(18) 0.5389(5) 0.28070(11) 0.0281(7) Uani 1 1 d . . . . .
H12 H 0.252572 0.610718 0.306993 0.034 Uiso 1 1 calc R U . . .
B13 B 0.18325(17) 0.4169(5) 0.25638(10) 0.0279(7) Uani 1 1 d . . . . .
H13 H 0.140478 0.408471 0.266597 0.034 Uiso 1 1 calc R U . . .
B14 B 0.17745(18) 0.4213(6) 0.20817(10) 0.0325(8) Uani 1 1 d . . . . .
H14 H 0.130878 0.415319 0.185826 0.039 Uiso 1 1 calc R U . . .
B15 B 0.24140(19) 0.5477(5) 0.20280(11) 0.0306(8) Uani 1 1 d . . . . .
H15 H 0.236779 0.624980 0.176805 0.037 Uiso 1 1 calc R U . . .
B16 B 0.28700(19) 0.6217(5) 0.24791(10) 0.0314(8) Uani 1 1 d . . . . .
H16 H 0.312377 0.749099 0.252143 0.038 Uiso 1 1 calc R U . . .
B17 B 0.20981(18) 0.2373(5) 0.23553(10) 0.0273(8) Uani 1 1 d . . . . .
H17 H 0.184516 0.109712 0.231597 0.033 Uiso 1 1 calc R U . . .
B18 B 0.29387(18) 0.2507(5) 0.24677(10) 0.0257(7) Uani 1 1 d . . . . .
H18 H 0.323878 0.131373 0.250147 0.031 Uiso 1 1 calc R U . . .
B19 B 0.31923(17) 0.4354(5) 0.27479(10) 0.0265(7) Uani 1 1 d . . . . .
H19 H 0.365927 0.438342 0.297059 0.032 Uiso 1 1 calc R U . . .
B20 B 0.31372(17) 0.4420(5) 0.22694(10) 0.0264(7) Uani 1 1 d . . . . .
H20 H 0.356654 0.450286 0.216882 0.032 Uiso 1 1 calc R U . . .
C1 C 0.47159(14) 0.1933(4) 0.71251(8) 0.0226(6) Uani 1 1 d . . . . .
C2 C 0.44501(15) 0.2963(4) 0.67772(8) 0.0250(6) Uani 1 1 d . . . . .
C3 C 0.47356(16) 0.4470(5) 0.67023(9) 0.0293(7) Uani 1 1 d . . . . .
H3A H 0.509024 0.493530 0.688701 0.035 Uiso 1 1 calc R U . . .
C4 C 0.45073(17) 0.5301(5) 0.63602(9) 0.0311(7) Uani 1 1 d . . . . .
H4A H 0.470715 0.632798 0.631199 0.037 Uiso 1 1 calc R U . . .
C5 C 0.39874(16) 0.4637(4) 0.60877(9) 0.0290(7) Uani 1 1 d . . . . .
C6 C 0.36824(17) 0.3192(5) 0.61708(9) 0.0332(7) Uani 1 1 d . . . . .
H6A H 0.331287 0.276816 0.599136 0.040 Uiso 1 1 calc R U . . .
C7 C 0.39062(17) 0.2362(5) 0.65090(9) 0.0323(7) Uani 1 1 d . . . . .
H7A H 0.368996 0.137387 0.656099 0.039 Uiso 1 1 calc R U . . .
C8 C 0.37589(17) 0.5428(5) 0.56990(9) 0.0310(7) Uani 1 1 d . . . . .
C9 C 0.03801(14) 0.8318(4) 0.28591(8) 0.0263(6) Uani 1 1 d . . . . .
C10 C 0.07383(16) 0.7298(5) 0.31931(9) 0.0309(7) Uani 1 1 d . . . . .
C11 C 0.05028(18) 0.5804(5) 0.33021(10) 0.0398(9) Uani 1 1 d . . . . .
H11A H 0.011715 0.532993 0.314850 0.048 Uiso 1 1 calc R U . . .
C12 C 0.0821(2) 0.4983(5) 0.36327(11) 0.0415(9) Uani 1 1 d . . . . .
H12A H 0.064821 0.395571 0.370331 0.050 Uiso 1 1 calc R U . . .
C13 C 0.13834(17) 0.5629(5) 0.38613(9) 0.0335(7) Uani 1 1 d . . . . .
C14 C 0.1658(2) 0.6999(6) 0.37321(11) 0.0495(11) Uani 1 1 d . . . . .
H14A H 0.206955 0.737852 0.387051 0.059 Uiso 1 1 calc R U . . .
C15 C 0.1340(2) 0.7833(6) 0.34010(11) 0.0483(10) Uani 1 1 d . . . . .
H15A H 0.153645 0.877783 0.331570 0.058 Uiso 1 1 calc R U . . .
C16 C 0.17168(18) 0.4812(5) 0.42342(10) 0.0334(8) Uani 1 1 d . . . . .
C17 C 0.25457(14) 0.3166(4) 0.27772(8) 0.0234(6) Uani 1 1 d . . . . .
C18 C 0.26145(15) 0.2110(4) 0.31269(8) 0.0251(6) Uani 1 1 d . . . . .
C19 C 0.23108(16) 0.2663(4) 0.33843(9) 0.0295(7) Uani 1 1 d . . . . .
H19A H 0.201996 0.360129 0.332401 0.035 Uiso 1 1 calc R U . . .
C20 C 0.24320(16) 0.1846(5) 0.37294(9) 0.0311(7) Uani 1 1 d . . . . .
H20A H 0.222447 0.223791 0.390373 0.037 Uiso 1 1 calc R U . . .
C21 C 0.28510(16) 0.0467(4) 0.38227(9) 0.0287(7) Uani 1 1 d . . . . .
C22 C 0.31188(18) -0.0160(5) 0.35550(10) 0.0322(7) Uani 1 1 d . . . . .
H22 H 0.338295 -0.115619 0.360834 0.039 Uiso 1 1 calc R U . . .
C23 C 0.30040(17) 0.0655(5) 0.32106(9) 0.0307(7) Uani 1 1 d . . . . .
H23 H 0.319221 0.021754 0.303099 0.037 Uiso 1 1 calc R U . . .
C24 C 0.30233(17) -0.0277(5) 0.42146(9) 0.0311(7) Uani 1 1 d . . . . .
C25 C 0.24641(15) 0.3243(4) 0.20499(8) 0.0257(6) Uani 1 1 d . . . . .
C26 C 0.24622(17) 0.2249(5) 0.17011(9) 0.0309(7) Uani 1 1 d . . . . .
C27 C 0.2826(3) 0.2813(7) 0.14786(13) 0.0661(16) Uani 1 1 d . . . . .
H27 H 0.308624 0.380808 0.155137 0.079 Uiso 1 1 calc R U . . .
C28 C 0.2818(3) 0.1958(7) 0.11543(12) 0.0629(15) Uani 1 1 d . . . . .
H28 H 0.307828 0.236206 0.100972 0.075 Uiso 1 1 calc R U . . .
C29 C 0.24428(18) 0.0539(5) 0.10366(9) 0.0341(8) Uani 1 1 d . . . . .
C30 C 0.2118(2) -0.0105(5) 0.12690(12) 0.0493(11) Uani 1 1 d . . . . .
H30 H 0.188130 -0.114610 0.120353 0.059 Uiso 1 1 calc R U . . .
C31 C 0.2129(2) 0.0743(5) 0.15987(11) 0.0449(10) Uani 1 1 d . . . . .
H31 H 0.190182 0.026971 0.175556 0.054 Uiso 1 1 calc R U . . .
C32 C 0.24245(18) -0.0334(5) 0.06732(10) 0.0337(7) Uani 1 1 d . . . . .
C33 C 0.40781(19) 0.0692(5) 0.55119(10) 0.0402(8) Uani 1 1 d . . . . .
H33 H 0.392105 -0.008078 0.566134 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5021(2) 0.0964(8) 0.60423(13) 0.0638(14) Uani 1 1 d . . . . .
H34A H 0.542456 0.159163 0.610313 0.096 Uiso 1 1 calc R U . . .
H34B H 0.478746 0.130437 0.621682 0.096 Uiso 1 1 calc R U . . .
H34C H 0.510371 -0.028561 0.606294 0.096 Uiso 1 1 calc R U . . .
C35 C 0.4886(3) 0.2696(8) 0.54601(16) 0.0743(16) Uani 1 1 d . . . . .
H35A H 0.530999 0.305301 0.561129 0.111 Uiso 1 1 calc R U . . .
H35B H 0.491044 0.222100 0.522172 0.111 Uiso 1 1 calc R U . . .
H35C H 0.460259 0.370026 0.541265 0.111 Uiso 1 1 calc R U . . .
C36 C 0.34856(18) 0.4496(5) 0.43919(10) 0.0358(8) Uani 1 1 d . . . . .
H36 H 0.316540 0.523887 0.424513 0.043 Uiso 1 1 calc R U . . .
C37 C 0.4355(3) 0.2562(7) 0.44295(15) 0.0672(14) Uani 1 1 d . . . . .
H37A H 0.462253 0.223475 0.427288 0.101 Uiso 1 1 calc R U . . .
H37B H 0.461956 0.304150 0.466633 0.101 Uiso 1 1 calc R U . . .
H37C H 0.413045 0.153685 0.447938 0.101 Uiso 1 1 calc R U . . .
C38 C 0.3879(2) 0.4303(7) 0.38556(11) 0.0510(11) Uani 1 1 d . . . . .
H38A H 0.422224 0.370202 0.378958 0.077 Uiso 1 1 calc R U . . .
H38B H 0.347094 0.395129 0.368356 0.077 Uiso 1 1 calc R U . . .
H38C H 0.393199 0.555789 0.383720 0.077 Uiso 1 1 calc R U . . .
C39A C 0.1443(2) -0.0451(9) 0.4476(2) 0.0576(5) Uani 0.57 1 d G U P A 1
H39A H 0.155239 0.045930 0.433591 0.069 Uiso 0.57 1 calc R U P A 1
C40A C 0.0651(3) -0.2555(9) 0.45387(19) 0.0576(5) Uani 0.57 1 d DG U P A 1
H40A H 0.021859 -0.290173 0.440135 0.086 Uiso 0.57 1 calc R U P A 1
H40B H 0.093638 -0.354745 0.455975 0.086 Uiso 0.57 1 calc R U P A 1
H40C H 0.066191 -0.215735 0.478920 0.086 Uiso 0.57 1 calc R U P A 1
C41A C 0.0410(3) -0.0551(9) 0.39936(16) 0.0576(5) Uani 0.57 1 d DG U P A 1
H41A H 0.001560 -0.121625 0.394297 0.086 Uiso 0.57 1 calc R U P A 1
H41B H 0.031970 0.068030 0.401727 0.086 Uiso 0.57 1 calc R U P A 1
H41C H 0.059396 -0.070803 0.378734 0.086 Uiso 0.57 1 calc R U P A 1
N3A N 0.0854(2) -0.1156(6) 0.43394(13) 0.0576(5) Uani 0.57 1 d DG U P A 1
O11A O 0.1843(3) -0.0888(13) 0.4765(3) 0.0576(5) Uani 0.57 1 d G U P A 1
C39B C 0.1499(4) -0.0690(15) 0.4454(3) 0.0560(13) Uani 0.32 1 d G U P A 2
H39B H 0.166151 -0.096700 0.425266 0.067 Uiso 0.32 1 calc R U P A 2
C40B C 0.0603(5) 0.031(2) 0.4659(3) 0.0591(9) Uani 0.32 1 d DG U P A 2
H40D H 0.016375 0.067860 0.454567 0.089 Uiso 0.32 1 calc R U P A 2
H40E H 0.061152 -0.070049 0.481862 0.089 Uiso 0.32 1 calc R U P A 2
H40F H 0.084317 0.125992 0.481027 0.089 Uiso 0.32 1 calc R U P A 2
C41B C 0.0496(6) 0.0024(18) 0.3981(2) 0.0586(9) Uani 0.32 1 d DG U P A 2
H41D H 0.007360 0.043694 0.397502 0.088 Uiso 0.32 1 calc R U P A 2
H41E H 0.069110 0.085322 0.384926 0.088 Uiso 0.32 1 calc R U P A 2
H41F H 0.045939 -0.110735 0.385723 0.088 Uiso 0.32 1 calc R U P A 2
N3B N 0.0887(4) -0.0138(10) 0.4366(2) 0.0594(9) Uani 0.32 1 d DG U P A 2
O11B O 0.1859(4) -0.0860(19) 0.4771(4) 0.0370(12) Uani 0.32 1 d G U P A 2
C39C C 0.0384(9) 0.115(3) 0.4329(6) 0.0585(9) Uani 0.11 1 d G U P B 3
H39C H 0.060653 0.143719 0.415514 0.070 Uiso 0.11 1 calc R U P B 3
C40C C -0.0635(10) 0.068(6) 0.4449(8) 0.057(2) Uani 0.11 1 d DG U P B 3
H40G H -0.108583 0.071950 0.430990 0.086 Uiso 0.11 1 calc R U P B 3
H40H H -0.052345 -0.048671 0.454991 0.086 Uiso 0.11 1 calc R U P B 3
H40I H -0.054653 0.151768 0.465473 0.086 Uiso 0.11 1 calc R U P B 3
C41C C -0.0597(13) 0.150(5) 0.3813(6) 0.057(3) Uani 0.11 1 d DG U P B 3
H41G H -0.105448 0.141221 0.377545 0.086 Uiso 0.11 1 calc R U P B 3
H41H H -0.049421 0.268512 0.375391 0.086 Uiso 0.11 1 calc R U P B 3
H41I H -0.047110 0.068106 0.364883 0.086 Uiso 0.11 1 calc R U P B 3
N3C N -0.0260(9) 0.111(3) 0.4200(5) 0.057(2) Uani 0.11 1 d DG U P B 3
O11C O 0.0702(10) 0.083(4) 0.4650(7) 0.0593(11) Uani 0.11 1 d G U P B 3
C42 C 0.1910(3) 0.5585(10) 0.5430(2) 0.0716(12) Uani 0.6 1 d G U P C 4
H42 H 0.214119 0.463001 0.556258 0.086 Uiso 0.6 1 calc R U P C 4
C43 C 0.1310(4) 0.5563(11) 0.5890(2) 0.0790(12) Uani 0.6 1 d DG U P C 4
H43A H 0.096316 0.622040 0.593905 0.119 Uiso 0.6 1 calc R U P C 4
H43B H 0.118577 0.434360 0.584606 0.119 Uiso 0.6 1 calc R U P C 4
H43C H 0.168842 0.565104 0.610564 0.119 Uiso 0.6 1 calc R U P C 4
C44 C 0.1069(4) 0.7728(11) 0.5374(2) 0.0822(14) Uani 0.6 1 d DG U P C 4
H44A H 0.076100 0.804121 0.550532 0.123 Uiso 0.6 1 calc R U P C 4
H44B H 0.134808 0.871725 0.537516 0.123 Uiso 0.6 1 calc R U P C 4
H44C H 0.084527 0.741121 0.511525 0.123 Uiso 0.6 1 calc R U P C 4
N4A N 0.1446(3) 0.6264(7) 0.55610(14) 0.0782(11) Uani 0.6 1 d DG U P C 4
O12A O 0.2053(4) 0.6101(14) 0.5156(3) 0.0520(11) Uani 0.6 1 d G U P C 4
C42B C 0.1984(5) 0.5771(16) 0.5464(3) 0.0722(13) Uani 0.4 1 d G U P C 5
H42B H 0.234387 0.608499 0.566426 0.087 Uiso 0.4 1 calc R U P C 5
C43B C 0.1484(7) 0.4883(19) 0.5943(2) 0.0794(13) Uani 0.4 1 d DG U P C 5
H43D H 0.107909 0.439011 0.595102 0.119 Uiso 0.4 1 calc R U P C 5
H43E H 0.182928 0.409815 0.606948 0.119 Uiso 0.4 1 calc R U P C 5
H43F H 0.154803 0.600933 0.606934 0.119 Uiso 0.4 1 calc R U P C 5
C44B C 0.0908(5) 0.459(2) 0.5266(3) 0.0788(13) Uani 0.4 1 d DG U P C 5
H44D H 0.059443 0.414547 0.538207 0.118 Uiso 0.4 1 calc R U P C 5
H44E H 0.073164 0.559753 0.511050 0.118 Uiso 0.4 1 calc R U P C 5
H44F H 0.101306 0.368645 0.511084 0.118 Uiso 0.4 1 calc R U P C 5
N4B N 0.1477(4) 0.5105(10) 0.5556(2) 0.0792(12) Uani 0.4 1 d DG U P C 5
O12B O 0.2014(7) 0.600(2) 0.5146(4) 0.0585(14) Uani 0.4 1 d G U P C 5
Co1 Co 0.27814(3) 0.50722(8) 0.49469(2) 0.03184(18) Uani 1 1 d . . . . .
Co2 Co 0.28031(3) 0.01243(8) 0.49681(2) 0.03248(18) Uani 1 1 d . . . . .
N1 N 0.46447(17) 0.1384(5) 0.56591(10) 0.0512(9) Uani 1 1 d . . . . .
N2 N 0.38974(16) 0.3856(5) 0.42364(9) 0.0447(8) Uani 1 1 d . . . . .
O1 O 0.40416(12) 0.6703(3) 0.56201(7) 0.0372(6) Uani 1 1 d . . . . .
O1W O 0.32221(13) -0.2408(3) 0.49582(7) 0.0348(6) Uani 1 1 d . . . . .
H1WA H 0.354875 -0.254196 0.516303 0.052 Uiso 1 1 d R U . . .
H1WB H 0.332985 -0.231286 0.474293 0.052 Uiso 1 1 d R U . . .
O2 O 0.32832(13) 0.4675(3) 0.54839(7) 0.0387(6) Uani 1 1 d . . . . .
O2W O 0.23593(13) 0.2592(3) 0.49562(7) 0.0360(6) Uani 1 1 d D . . . .
H2WA H 0.218917 0.238963 0.514831 0.054 Uiso 1 1 d DR U . . .
H2WB H 0.203037 0.269223 0.473851 0.054 Uiso 1 1 d DR U . . .
O3 O 0.22160(12) 0.5569(4) 0.44199(7) 0.0379(6) Uani 1 1 d . . . . .
O4 O 0.14856(13) 0.3479(4) 0.43288(7) 0.0420(6) Uani 1 1 d . . . . .
O5 O 0.27642(13) 0.0488(4) 0.44307(6) 0.0387(6) Uani 1 1 d . . . . .
O6 O 0.33984(13) -0.1524(3) 0.42990(7) 0.0387(6) Uani 1 1 d . . . . .
O7 O 0.27659(14) 0.0361(4) 0.04955(7) 0.0405(6) Uani 1 1 d . . . . .
O8 O 0.20916(14) -0.1643(4) 0.05767(7) 0.0427(6) Uani 1 1 d . . . . .
O9 O 0.37420(13) 0.0996(4) 0.51907(7) 0.0422(6) Uani 1 1 d . . . . .
O10 O 0.34860(13) 0.4197(4) 0.47168(7) 0.0392(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 B1 1.787(7) 2_656 ?
B1 H1 1.1200 . ?
B1 B2 1.785(5) . ?
B1 B2 1.776(5) 2_656 ?
B1 B3 1.787(5) 2_656 ?
B1 B4 1.781(5) . ?
B2 H2 1.1200 . ?
B2 B3 1.782(5) . ?
B2 B4 1.783(5) . ?
B2 C1 1.728(5) . ?
B3 H3 1.1200 . ?
B3 B4 1.770(5) 2_656 ?
B3 B5 1.773(5) 2_656 ?
B3 C1 1.740(5) . ?
B4 H4 1.1200 . ?
B4 B5 1.768(5) . ?
B4 C1 1.734(5) . ?
B5 B5 1.780(7) 2_656 ?
B5 H5 1.1200 . ?
B5 C1 1.736(4) 2_656 ?
B5 C1 1.719(4) . ?
B6 H6 1.1200 . ?
B6 B7 1.775(6) . ?
B6 B8 1.772(7) 2 ?
B6 B9 1.764(5) 2 ?
B6 B10 1.759(6) 2 ?
B6 C9 1.729(5) . ?
B7 H7 1.1200 . ?
B7 B8 1.769(6) 2 ?
B7 B8 1.784(6) . ?
B7 B9 1.771(6) . ?
B7 C9 1.709(5) . ?
B8 B8 1.785(9) 2 ?
B8 H8 1.1200 . ?
B8 B9 1.770(6) . ?
B9 H9 1.1200 . ?
B9 B10 1.764(5) . ?
B9 C9 1.731(5) . ?
B10 B10 1.783(8) 2 ?
B10 H10 1.1200 . ?
B10 C9 1.737(5) 2 ?
B10 C9 1.724(5) . ?
B11 H11 1.1200 . ?
B11 B12 1.778(6) . ?
B11 B13 1.770(5) . ?
B11 B14 1.773(6) . ?
B11 B15 1.770(5) . ?
B11 B16 1.787(6) . ?
B12 H12 1.1200 . ?
B12 B13 1.774(5) . ?
B12 B16 1.768(5) . ?
B12 B19 1.779(5) . ?
B12 C17 1.723(5) . ?
B13 H13 1.1200 . ?
B13 B14 1.771(5) . ?
B13 B17 1.773(5) . ?
B13 C17 1.726(5) . ?
B14 H14 1.1200 . ?
B14 B15 1.776(5) . ?
B14 B17 1.774(6) . ?
B14 C25 1.732(5) . ?
B15 H15 1.1200 . ?
B15 B16 1.787(5) . ?
B15 B20 1.785(5) . ?
B15 C25 1.728(5) . ?
B16 H16 1.1200 . ?
B16 B19 1.779(6) . ?
B16 B20 1.777(5) . ?
B17 H17 1.1200 . ?
B17 B18 1.782(5) . ?
B17 C17 1.711(5) . ?
B17 C25 1.718(4) . ?
B18 H18 1.1200 . ?
B18 B19 1.761(5) . ?
B18 B20 1.764(5) . ?
B18 C17 1.715(4) . ?
B18 C25 1.704(5) . ?
B19 H19 1.1200 . ?
B19 B20 1.759(5) . ?
B19 C17 1.727(5) . ?
B20 H20 1.1200 . ?
B20 C25 1.730(5) . ?
C1 C2 1.491(4) . ?
C2 C3 1.390(5) . ?
C2 C7 1.399(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.387(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.391(5) . ?
C5 C6 1.384(5) . ?
C5 C8 1.520(4) . ?
C6 H6A 0.9500 . ?
C6 C7 1.374(5) . ?
C7 H7A 0.9500 . ?
C8 O1 1.247(5) . ?
C8 O2 1.262(4) . ?
C9 C10 1.492(4) . ?
C10 C11 1.375(5) . ?
C10 C15 1.392(5) . ?
C11 H11A 0.9500 . ?
C11 C12 1.384(5) . ?
C12 H12A 0.9500 . ?
C12 C13 1.379(5) . ?
C13 C14 1.376(6) . ?
C13 C16 1.511(5) . ?
C14 H14A 0.9500 . ?
C14 C15 1.390(5) . ?
C15 H15A 0.9500 . ?
C16 O3 1.261(5) . ?
C16 O4 1.245(5) . ?
C17 C18 1.511(4) . ?
C18 C19 1.392(4) . ?
C18 C23 1.393(5) . ?
C19 H19A 0.9500 . ?
C19 C20 1.391(4) . ?
C20 H20A 0.9500 . ?
C20 C21 1.386(5) . ?
C21 C22 1.391(5) . ?
C21 C24 1.515(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(5) . ?
C23 H23 0.9500 . ?
C24 O5 1.265(5) . ?
C24 O6 1.248(4) . ?
C25 C26 1.513(4) . ?
C26 C27 1.386(5) . ?
C26 C31 1.369(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.366(6) . ?
C29 C30 1.373(5) . ?
C29 C32 1.508(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(5) . ?
C31 H31 0.9500 . ?
C32 O7 1.262(5) . ?
C32 O8 1.239(5) . ?
C33 H33 0.9500 . ?
C33 N1 1.323(6) . ?
C33 O9 1.236(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 N1 1.468(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 N1 1.448(7) . ?
C36 H36 0.9500 . ?
C36 N2 1.311(5) . ?
C36 O10 1.237(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 N2 1.453(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 N2 1.455(5) . ?
C39A H39A 0.9500 . ?
C39A N3A 1.3633 . ?
C39A O11A 1.2241 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40A N3A 1.4556 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41A N3A 1.4530 . ?
O11A Co2 2.177(6) . ?
C39B H39B 0.9500 . ?
C39B N3B 1.3629 . ?
C39B O11B 1.2243 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C40B N3B 1.4553 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C41B N3B 1.4537 . ?
O11B Co2 2.137(9) . ?
C39C H39C 0.9500 . ?
C39C N3C 1.3632 . ?
C39C O11C 1.2245 . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
C40C N3C 1.4545 . ?
C41C H41G 0.9800 . ?
C41C H41H 0.9800 . ?
C41C H41I 0.9800 . ?
C41C N3C 1.4515 . ?
C42 H42 0.9500 . ?
C42 N4A 1.3630 . ?
C42 O12A 1.2255 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 N4A 1.4537 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 N4A 1.4547 . ?
O12A Co1 2.137(7) . ?
C42B H42B 0.9500 . ?
C42B N4B 1.3642 . ?
C42B O12B 1.2236 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C43B N4B 1.4521 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C44B N4B 1.4547 . ?
O12B Co1 2.163(12) . ?
Co1 O1W 2.169(3) 1_565 ?
Co1 O2 2.013(2) . ?
Co1 O2W 2.134(3) . ?
Co1 O3 2.037(2) . ?
Co1 O10 2.099(3) . ?
Co2 O1W 2.167(3) . ?
Co2 O2W 2.136(3) . ?
Co2 O5 2.007(2) . ?
Co2 O7 2.034(2) 4_556 ?
Co2 O9 2.105(3) . ?
O1W H1WA 0.8909 . ?
O1W H1WB 0.9075 . ?
O2W H2WA 0.9169 . ?
O2W H2WB 0.9219 . ?

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
B1 B1 H1 121.6 2_656 . ?
B2 B1 B1 59.6(2) . 2_656 ?
B2 B1 B1 60.1(2) 2_656 2_656 ?
B2 B1 H1 122.2 . . ?
B2 B1 H1 122.0 2_656 . ?
B2 B1 B2 107.3(3) 2_656 . ?
B2 B1 B3 60.0(2) 2_656 2_656 ?
B2 B1 B3 107.4(3) . 2_656 ?
B2 B1 B4 107.4(3) 2_656 . ?
B3 B1 B1 108.1(2) 2_656 2_656 ?
B3 B1 H1 121.9 2_656 . ?
B4 B1 B1 107.9(2) . 2_656 ?
B4 B1 H1 122.0 . . ?
B4 B1 B2 60.0(2) . . ?
B4 B1 B3 59.5(2) . 2_656 ?
B1 B2 B1 60.3(2) 2_656 . ?
B1 B2 H2 121.8 2_656 . ?
B1 B2 H2 122.0 . . ?
B1 B2 B3 60.3(2) 2_656 . ?
B1 B2 B4 108.3(2) 2_656 . ?
B3 B2 B1 108.5(2) . . ?
B3 B2 H2 121.2 . . ?
B3 B2 B4 108.3(2) . . ?
B4 B2 B1 59.9(2) . . ?
B4 B2 H2 121.5 . . ?
C1 B2 B1 106.4(2) . 2_656 ?
C1 B2 B1 106.0(3) . . ?
C1 B2 H2 123.5 . . ?
C1 B2 B3 59.4(2) . . ?
C1 B2 B4 59.16(19) . . ?
B1 B3 H3 122.3 2_656 . ?
B2 B3 B1 59.7(2) . 2_656 ?
B2 B3 H3 122.0 . . ?
B4 B3 B1 60.1(2) 2_656 2_656 ?
B4 B3 B2 107.6(3) 2_656 . ?
B4 B3 H3 122.2 2_656 . ?
B4 B3 B5 59.9(2) 2_656 2_656 ?
B5 B3 B1 107.8(2) 2_656 2_656 ?
B5 B3 B2 107.6(2) 2_656 . ?
B5 B3 H3 121.6 2_656 . ?
C1 B3 B1 105.4(2) . 2_656 ?
C1 B3 B2 58.76(19) . . ?
C1 B3 H3 123.9 . . ?
C1 B3 B4 105.7(2) . 2_656 ?
C1 B3 B5 59.22(19) . 2_656 ?
B1 B4 B2 60.1(2) . . ?
B1 B4 H4 121.8 . . ?
B2 B4 H4 121.7 . . ?
B3 B4 B1 60.5(2) 2_656 . ?
B3 B4 B2 108.3(2) 2_656 . ?
B3 B4 H4 121.8 2_656 . ?
B5 B4 B1 108.3(2) . . ?
B5 B4 B2 107.5(2) . . ?
B5 B4 B3 60.1(2) . 2_656 ?
B5 B4 H4 121.7 . . ?
C1 B4 B1 105.9(2) . . ?
C1 B4 B2 58.85(19) . . ?
C1 B4 B3 105.9(2) . 2_656 ?
C1 B4 H4 123.9 . . ?
C1 B4 B5 58.80(19) . . ?
B3 B5 B5 108.1(2) 2_656 2_656 ?
B3 B5 H5 121.7 2_656 . ?
B4 B5 B3 60.0(2) . 2_656 ?
B4 B5 B5 108.5(2) . 2_656 ?
B4 B5 H5 121.7 . . ?
B5 B5 H5 121.4 2_656 . ?
C1 B5 B3 59.46(19) 2_656 2_656 ?
C1 B5 B3 106.4(2) . 2_656 ?
C1 B5 B4 59.61(19) . . ?
C1 B5 B4 106.0(2) 2_656 . ?
C1 B5 B5 58.5(2) 2_656 2_656 ?
C1 B5 B5 59.4(2) . 2_656 ?
C1 B5 H5 123.7 . . ?
C1 B5 H5 124.3 2_656 . ?
C1 B5 C1 103.7(2) . 2_656 ?
B7 B6 H6 122.1 . . ?
B8 B6 H6 122.3 2 . ?
B8 B6 B7 59.8(2) 2 . ?
B9 B6 H6 121.9 2 . ?
B9 B6 B7 107.8(3) 2 . ?
B9 B6 B8 60.1(2) 2 2 ?
B10 B6 H6 121.3 2 . ?
B10 B6 B7 107.7(3) 2 . ?
B10 B6 B8 108.1(3) 2 2 ?
B10 B6 B9 60.1(2) 2 2 ?
C9 B6 H6 123.7 . . ?
C9 B6 B7 58.4(2) . . ?
C9 B6 B8 105.4(3) . 2 ?
C9 B6 B9 106.3(3) . 2 ?
C9 B6 B10 59.7(2) . 2 ?
B6 B7 H7 121.3 . . ?
B6 B7 B8 108.2(3) . . ?
B8 B7 B6 60.0(2) 2 . ?
B8 B7 H7 122.2 . . ?
B8 B7 H7 121.8 2 . ?
B8 B7 B8 60.3(3) 2 . ?
B8 B7 B9 108.4(3) 2 . ?
B9 B7 B6 108.6(3) . . ?
B9 B7 H7 121.3 . . ?
B9 B7 B8 59.7(2) . . ?
C9 B7 B6 59.5(2) . . ?
C9 B7 H7 123.3 . . ?
C9 B7 B8 106.1(3) . . ?
C9 B7 B8 106.4(3) . 2 ?
C9 B7 B9 59.6(2) . . ?
B6 B8 B7 107.3(3) 2 . ?
B6 B8 B8 108.3(2) 2 2 ?
B6 B8 H8 121.7 2 . ?
B7 B8 B6 60.2(2) 2 2 ?
B7 B8 B7 107.3(3) 2 . ?
B7 B8 B8 59.4(3) . 2 ?
B7 B8 B8 60.3(3) 2 2 ?
B7 B8 H8 121.7 2 . ?
B7 B8 H8 122.4 . . ?
B7 B8 B9 107.8(3) 2 . ?
B8 B8 H8 121.6 2 . ?
B9 B8 B6 59.7(2) . 2 ?
B9 B8 B7 59.8(2) . . ?
B9 B8 B8 107.8(3) . 2 ?
B9 B8 H8 121.9 . . ?
B6 B9 B7 108.2(3) 2 . ?
B6 B9 B8 60.2(2) 2 . ?
B6 B9 H9 122.0 2 . ?
B6 B9 B10 59.8(2) 2 . ?
B7 B9 H9 121.7 . . ?
B8 B9 B7 60.5(2) . . ?
B8 B9 H9 121.9 . . ?
B10 B9 B7 107.3(3) . . ?
B10 B9 B8 107.9(3) . . ?
B10 B9 H9 121.9 . . ?
C9 B9 B6 105.8(2) . 2 ?
C9 B9 B7 58.4(2) . . ?
C9 B9 B8 105.8(3) . . ?
C9 B9 H9 124.0 . . ?
C9 B9 B10 59.1(2) . . ?
B6 B10 B9 60.1(2) 2 . ?
B6 B10 B10 108.0(2) 2 2 ?
B6 B10 H10 121.8 2 . ?
B9 B10 B10 108.3(2) . 2 ?
B9 B10 H10 121.7 . . ?
B10 B10 H10 121.5 2 . ?
C9 B10 B6 106.3(3) . 2 ?
C9 B10 B6 59.3(2) 2 2 ?
C9 B10 B9 105.9(3) 2 . ?
C9 B10 B9 59.5(2) . . ?
C9 B10 B10 58.6(2) 2 2 ?
C9 B10 B10 59.3(2) . 2 ?
C9 B10 H10 124.4 2 . ?
C9 B10 H10 123.9 . . ?
C9 B10 C9 103.6(3) . 2 ?
B12 B11 H11 122.2 . . ?
B12 B11 B16 59.5(2) . . ?
B13 B11 H11 121.7 . . ?
B13 B11 B12 60.0(2) . . ?
B13 B11 B14 60.0(2) . . ?
B13 B11 B15 108.0(3) . . ?
B13 B11 B16 107.9(3) . . ?
B14 B11 H11 121.5 . . ?
B14 B11 B12 107.8(3) . . ?
B14 B11 B16 108.4(3) . . ?
B15 B11 H11 121.7 . . ?
B15 B11 B12 107.5(3) . . ?
B15 B11 B14 60.2(2) . . ?
B15 B11 B16 60.3(2) . . ?
B16 B11 H11 121.6 . . ?
B11 B12 H12 122.2 . . ?
B11 B12 B19 108.4(3) . . ?
B13 B12 B11 59.8(2) . . ?
B13 B12 H12 121.3 . . ?
B13 B12 B19 108.4(3) . . ?
B16 B12 B11 60.5(2) . . ?
B16 B12 H12 121.7 . . ?
B16 B12 B13 108.6(3) . . ?
B16 B12 B19 60.2(2) . . ?
B19 B12 H12 121.3 . . ?
C17 B12 B11 105.4(3) . . ?
C17 B12 H12 124.0 . . ?
C17 B12 B13 59.1(2) . . ?
C17 B12 B16 105.9(3) . . ?
C17 B12 B19 59.1(2) . . ?
B11 B13 B12 60.2(2) . . ?
B11 B13 H13 121.9 . . ?
B11 B13 B14 60.1(2) . . ?
B11 B13 B17 108.1(3) . . ?
B12 B13 H13 121.5 . . ?
B14 B13 B12 108.1(3) . . ?
B14 B13 H13 122.2 . . ?
B14 B13 B17 60.1(2) . . ?
B17 B13 B12 107.7(3) . . ?
B17 B13 H13 121.7 . . ?
C17 B13 B11 105.7(2) . . ?
C17 B13 B12 59.0(2) . . ?
C17 B13 H13 124.2 . . ?
C17 B13 B14 105.3(2) . . ?
C17 B13 B17 58.5(2) . . ?
B11 B14 H14 122.3 . . ?
B11 B14 B15 59.8(2) . . ?
B11 B14 B17 107.9(3) . . ?
B13 B14 B11 59.9(2) . . ?
B13 B14 H14 122.4 . . ?
B13 B14 B15 107.7(3) . . ?
B13 B14 B17 60.0(2) . . ?
B15 B14 H14 121.7 . . ?
B17 B14 H14 121.6 . . ?
B17 B14 B15 107.8(3) . . ?
C25 B14 B11 105.2(3) . . ?
C25 B14 B13 105.0(2) . . ?
C25 B14 H14 124.3 . . ?
C25 B14 B15 59.0(2) . . ?
C25 B14 B17 58.7(2) . . ?
B11 B15 B14 60.0(2) . . ?
B11 B15 H15 122.1 . . ?
B11 B15 B16 60.3(2) . . ?
B11 B15 B20 108.1(3) . . ?
B14 B15 H15 121.2 . . ?
B14 B15 B16 108.4(3) . . ?
B14 B15 B20 108.4(3) . . ?
B16 B15 H15 122.2 . . ?
B20 B15 H15 121.5 . . ?
B20 B15 B16 59.7(2) . . ?
C25 B15 B11 105.5(3) . . ?
C25 B15 B14 59.2(2) . . ?
C25 B15 H15 124.1 . . ?
C25 B15 B16 105.3(3) . . ?
C25 B15 B20 59.0(2) . . ?
B11 B16 H16 121.8 . . ?
B12 B16 B11 60.0(2) . . ?
B12 B16 B15 107.2(3) . . ?
B12 B16 H16 121.9 . . ?
B12 B16 B19 60.2(2) . . ?
B12 B16 B20 107.5(3) . . ?
B15 B16 B11 59.4(2) . . ?
B15 B16 H16 122.3 . . ?
B19 B16 B11 108.0(3) . . ?
B19 B16 B15 107.3(3) . . ?
B19 B16 H16 121.9 . . ?
B20 B16 B11 107.6(3) . . ?
B20 B16 B15 60.1(2) . . ?
B20 B16 H16 122.0 . . ?
B20 B16 B19 59.3(2) . . ?
B13 B17 B14 59.9(2) . . ?
B13 B17 H17 121.9 . . ?
B13 B17 B18 107.9(3) . . ?
B14 B17 H17 121.8 . . ?
B14 B17 B18 107.8(3) . . ?
B18 B17 H17 121.8 . . ?
C17 B17 B13 59.4(2) . . ?
C17 B17 B14 105.8(3) . . ?
C17 B17 H17 124.5 . . ?
C17 B17 B18 58.77(19) . . ?
C17 B17 C25 102.5(2) . . ?
C25 B17 B13 105.6(3) . . ?
C25 B17 B14 59.5(2) . . ?
C25 B17 H17 124.8 . . ?
C25 B17 B18 58.24(19) . . ?
B17 B18 H18 121.3 . . ?
B19 B18 B17 108.4(3) . . ?
B19 B18 H18 121.6 . . ?
B19 B18 B20 59.9(2) . . ?
B20 B18 B17 108.6(3) . . ?
B20 B18 H18 121.6 . . ?
C17 B18 B17 58.56(19) . . ?
C17 B18 H18 124.6 . . ?
C17 B18 B19 59.57(19) . . ?
C17 B18 B20 105.9(3) . . ?
C25 B18 B17 59.01(19) . . ?
C25 B18 H18 124.2 . . ?
C25 B18 B19 106.2(3) . . ?
C25 B18 B20 59.80(19) . . ?
C25 B18 C17 102.9(2) . . ?
B12 B19 H19 121.9 . . ?
B16 B19 B12 59.6(2) . . ?
B16 B19 H19 122.2 . . ?
B18 B19 B12 107.7(3) . . ?
B18 B19 B16 108.2(3) . . ?
B18 B19 H19 121.5 . . ?
B20 B19 B12 107.8(3) . . ?
B20 B19 B16 60.3(2) . . ?
B20 B19 B18 60.2(2) . . ?
B20 B19 H19 122.0 . . ?
C17 B19 B12 58.84(19) . . ?
C17 B19 B16 105.3(2) . . ?
C17 B19 B18 58.91(19) . . ?
C17 B19 H19 124.2 . . ?
C17 B19 B20 105.6(2) . . ?
B15 B20 H20 121.6 . . ?
B16 B20 B15 60.2(2) . . ?
B16 B20 H20 121.8 . . ?
B18 B20 B15 107.4(3) . . ?
B18 B20 B16 108.1(2) . . ?
B18 B20 H20 121.9 . . ?
B19 B20 B15 108.2(3) . . ?
B19 B20 B16 60.4(2) . . ?
B19 B20 B18 60.0(2) . . ?
B19 B20 H20 122.1 . . ?
C25 B20 B15 58.9(2) . . ?
C25 B20 B16 105.6(3) . . ?
C25 B20 B18 58.37(19) . . ?
C25 B20 B19 105.1(2) . . ?
C25 B20 H20 124.4 . . ?
B2 C1 B3 61.8(2) . . ?
B2 C1 B4 62.0(2) . . ?
B2 C1 B5 111.8(2) . 2_656 ?
B4 C1 B3 112.6(2) . . ?
B4 C1 B5 112.2(2) . 2_656 ?
B5 C1 B2 112.3(2) . . ?
B5 C1 B3 61.32(19) 2_656 . ?
B5 C1 B3 112.4(2) . . ?
B5 C1 B4 61.6(2) . . ?
B5 C1 B5 62.0(2) . 2_656 ?
C2 C1 B2 119.7(2) . . ?
C2 C1 B3 119.3(2) . . ?
C2 C1 B4 119.1(2) . . ?
C2 C1 B5 118.6(3) . . ?
C2 C1 B5 119.2(3) . 2_656 ?
C3 C2 C1 122.4(3) . . ?
C3 C2 C7 118.5(3) . . ?
C7 C2 C1 119.0(3) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4A 119.8 . . ?
C3 C4 C5 120.3(3) . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C8 121.6(3) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C8 119.4(3) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6A 119.5 . . ?
C2 C7 H7A 119.8 . . ?
C6 C7 C2 120.5(3) . . ?
C6 C7 H7A 119.8 . . ?
O1 C8 C5 119.7(3) . . ?
O1 C8 O2 126.4(3) . . ?
O2 C8 C5 114.0(3) . . ?
B6 C9 B9 112.7(3) . . ?
B6 C9 B10 61.0(2) . 2 ?
B7 C9 B6 62.2(2) . . ?
B7 C9 B9 62.0(2) . . ?
B7 C9 B10 111.8(3) . 2 ?
B7 C9 B10 112.2(3) . . ?
B9 C9 B10 112.1(2) . 2 ?
B10 C9 B6 112.1(2) . . ?
B10 C9 B9 61.4(2) . . ?
B10 C9 B10 62.0(3) . 2 ?
C10 C9 B6 119.6(3) . . ?
C10 C9 B7 119.4(3) . . ?
C10 C9 B9 118.8(3) . . ?
C10 C9 B10 119.5(3) . 2 ?
C10 C9 B10 118.8(3) . . ?
C11 C10 C9 122.5(3) . . ?
C11 C10 C15 117.7(3) . . ?
C15 C10 C9 119.8(3) . . ?
C10 C11 H11A 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11A 119.6 . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C16 121.9(3) . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 C16 119.9(3) . . ?
C13 C14 H14A 119.7 . . ?
C13 C14 C15 120.6(4) . . ?
C15 C14 H14A 119.7 . . ?
C10 C15 H15A 119.6 . . ?
C14 C15 C10 120.7(4) . . ?
C14 C15 H15A 119.6 . . ?
O3 C16 C13 115.2(3) . . ?
O4 C16 C13 118.5(3) . . ?
O4 C16 O3 126.2(3) . . ?
B12 C17 B13 61.9(2) . . ?
B12 C17 B19 62.1(2) . . ?
B13 C17 B19 113.1(2) . . ?
B17 C17 B12 113.0(3) . . ?
B17 C17 B13 62.1(2) . . ?
B17 C17 B18 62.7(2) . . ?
B17 C17 B19 113.3(2) . . ?
B18 C17 B12 112.5(2) . . ?
B18 C17 B13 113.2(2) . . ?
B18 C17 B19 61.5(2) . . ?
C18 C17 B12 118.4(3) . . ?
C18 C17 B13 119.2(2) . . ?
C18 C17 B17 119.3(3) . . ?
C18 C17 B18 118.9(3) . . ?
C18 C17 B19 117.8(2) . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 C23 118.8(3) . . ?
C23 C18 C17 121.9(3) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20A 119.5 . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 C24 119.6(3) . . ?
C22 C21 C24 121.7(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
O5 C24 C21 114.2(3) . . ?
O6 C24 C21 119.8(3) . . ?
O6 C24 O5 126.1(3) . . ?
B15 C25 B14 61.8(2) . . ?
B15 C25 B20 62.1(2) . . ?
B17 C25 B14 61.9(2) . . ?
B17 C25 B15 112.7(3) . . ?
B17 C25 B20 113.3(2) . . ?
B18 C25 B14 113.4(2) . . ?
B18 C25 B15 112.9(2) . . ?
B18 C25 B17 62.8(2) . . ?
B18 C25 B20 61.8(2) . . ?
B20 C25 B14 113.0(3) . . ?
C26 C25 B14 119.9(3) . . ?
C26 C25 B15 118.8(3) . . ?
C26 C25 B17 119.5(3) . . ?
C26 C25 B18 117.9(3) . . ?
C26 C25 B20 117.4(3) . . ?
C27 C26 C25 120.3(3) . . ?
C31 C26 C25 122.5(3) . . ?
C31 C26 C27 117.2(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(4) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 117.8(3) . . ?
C28 C29 C32 120.1(3) . . ?
C30 C29 C32 121.9(3) . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C30 121.1(3) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
O7 C32 C29 115.0(3) . . ?
O8 C32 C29 118.9(3) . . ?
O8 C32 O7 126.0(3) . . ?
N1 C33 H33 118.2 . . ?
O9 C33 H33 118.2 . . ?
O9 C33 N1 123.6(4) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
N1 C35 H35C 109.5 . . ?
N2 C36 H36 117.8 . . ?
O10 C36 H36 117.8 . . ?
O10 C36 N2 124.4(4) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
N3A C39A H39A 117.2 . . ?
O11A C39A H39A 117.2 . . ?
O11A C39A N3A 125.7 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
N3A C40A H40A 109.5 . . ?
N3A C40A H40B 109.5 . . ?
N3A C40A H40C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
N3A C41A H41A 109.5 . . ?
N3A C41A H41B 109.5 . . ?
N3A C41A H41C 109.5 . . ?
C39A N3A C40A 120.5 . . ?
C39A N3A C41A 121.8 . . ?
C41A N3A C40A 117.7 . . ?
C39A O11A Co2 125.9(5) . . ?
N3B C39B H39B 117.2 . . ?
O11B C39B H39B 117.2 . . ?
O11B C39B N3B 125.7 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
N3B C40B H40D 109.5 . . ?
N3B C40B H40E 109.5 . . ?
N3B C40B H40F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
N3B C41B H41D 109.5 . . ?
N3B C41B H41E 109.5 . . ?
N3B C41B H41F 109.5 . . ?
C39B N3B C40B 120.5 . . ?
C39B N3B C41B 121.7 . . ?
C41B N3B C40B 117.7 . . ?
C39B O11B Co2 125.9(6) . . ?
N3C C39C H39C 117.2 . . ?
O11C C39C H39C 117.2 . . ?
O11C C39C N3C 125.7 . . ?
H40G C40C H40H 109.5 . . ?
H40G C40C H40I 109.5 . . ?
H40H C40C H40I 109.5 . . ?
N3C C40C H40G 109.5 . . ?
N3C C40C H40H 109.5 . . ?
N3C C40C H40I 109.5 . . ?
H41G C41C H41H 109.5 . . ?
H41G C41C H41I 109.5 . . ?
H41H C41C H41I 109.5 . . ?
N3C C41C H41G 109.5 . . ?
N3C C41C H41H 109.5 . . ?
N3C C41C H41I 109.5 . . ?
C39C N3C C40C 120.5 . . ?
C39C N3C C41C 121.8 . . ?
C41C N3C C40C 117.7 . . ?
N4A C42 H42 117.2 . . ?
O12A C42 H42 117.2 . . ?
O12A C42 N4A 125.6 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4A C43 H43A 109.5 . . ?
N4A C43 H43B 109.5 . . ?
N4A C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4A C44 H44A 109.5 . . ?
N4A C44 H44B 109.5 . . ?
N4A C44 H44C 109.5 . . ?
C42 N4A C43 121.7 . . ?
C42 N4A C44 120.6 . . ?
C43 N4A C44 117.7 . . ?
C42 O12A Co1 126.4(5) . . ?
N4B C42B H42B 117.2 . . ?
O12B C42B H42B 117.2 . . ?
O12B C42B N4B 125.7 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
N4B C43B H43D 109.5 . . ?
N4B C43B H43E 109.5 . . ?
N4B C43B H43F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
N4B C44B H44D 109.5 . . ?
N4B C44B H44E 109.5 . . ?
N4B C44B H44F 109.5 . . ?
C42B N4B C43B 121.8 . . ?
C42B N4B C44B 120.5 . . ?
C43B N4B C44B 117.7 . . ?
C42B O12B Co1 124.1(8) . . ?
O2 Co1 O12A 86.8(3) . . ?
O2 Co1 O12B 87.9(4) . . ?
O2 Co1 O1W 90.26(10) . 1_565 ?
O2 Co1 O2W 87.84(10) . . ?
O2 Co1 O3 175.13(12) . . ?
O2 Co1 O10 95.93(11) . . ?
O2W Co1 O12A 87.0(3) . . ?
O2W Co1 O12B 84.3(4) . . ?
O2W Co1 O1W 178.04(9) . 1_565 ?
O3 Co1 O12A 88.4(3) . . ?
O3 Co1 O12B 87.3(4) . . ?
O3 Co1 O1W 89.67(10) . 1_565 ?
O3 Co1 O2W 92.18(10) . . ?
O3 Co1 O10 88.91(11) . . ?
O10 Co1 O12A 176.3(3) . . ?
O10 Co1 O12B 176.2(4) . . ?
O10 Co1 O1W 85.07(11) . 1_565 ?
O10 Co1 O2W 95.62(11) . . ?
O11B Co2 O1W 93.0(4) . . ?
O1W Co2 O11A 92.7(3) . . ?
O2W Co2 O11A 85.3(3) . . ?
O2W Co2 O11B 85.1(4) . . ?
O2W Co2 O1W 177.53(10) . . ?
O5 Co2 O11A 87.1(3) . . ?
O5 Co2 O11B 87.3(4) . . ?
O5 Co2 O1W 90.11(10) . . ?
O5 Co2 O2W 88.28(10) . . ?
O5 Co2 O7 174.76(12) . 4_556 ?
O5 Co2 O9 95.71(11) . . ?
O7 Co2 O11A 87.7(3) 4_556 . ?
O7 Co2 O11B 87.5(4) 4_556 . ?
O7 Co2 O1W 89.39(10) 4_556 . ?
O7 Co2 O2W 92.03(10) 4_556 . ?
O7 Co2 O9 89.46(11) 4_556 . ?
O9 Co2 O11A 176.6(3) . . ?
O9 Co2 O11B 176.5(3) . . ?
O9 Co2 O1W 85.36(11) . . ?
O9 Co2 O2W 96.67(11) . . ?
C33 N1 C34 120.9(4) . . ?
C33 N1 C35 121.0(4) . . ?
C35 N1 C34 117.9(4) . . ?
C36 N2 C37 120.6(4) . . ?
C36 N2 C38 121.4(4) . . ?
C37 N2 C38 117.7(4) . . ?
Co1 O1W H1WA 99.1 1_545 . ?
Co1 O1W H1WB 106.8 1_545 . ?
Co2 O1W Co1 128.12(13) . 1_545 ?
Co2 O1W H1WA 109.4 . . ?
Co2 O1W H1WB 99.6 . . ?
H1WA O1W H1WB 114.6 . . ?
C8 O2 Co1 132.7(2) . . ?
Co1 O2W Co2 126.87(13) . . ?
Co1 O2W H2WA 116.5 . . ?
Co1 O2W H2WB 98.3 . . ?
Co2 O2W H2WA 97.1 . . ?
Co2 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 108.0 . . ?
C16 O3 Co1 129.4(2) . . ?
C24 O5 Co2 132.9(2) . . ?
C32 O7 Co2 129.3(2) . 4 ?
C33 O9 Co2 124.4(3) . . ?
C36 O10 Co1 123.8(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
B1 B1 B2 B3 -37.58(19) 2_656 . . . ?
B1 B1 B2 B4 -138.5(2) 2_656 . . . ?
B1 B1 B2 C1 -100.1(2) 2_656 . . . ?
B1 B1 B4 B2 36.9(3) 2_656 . . . ?
B1 B1 B4 B3 -100.9(3) 2_656 . . 2_656 ?
B1 B1 B4 B5 -63.2(3) 2_656 . . . ?
B1 B1 B4 C1 -1.4(3) 2_656 . . . ?
B1 B2 B3 B1 37.6(2) . . . 2_656 ?
B1 B2 B3 B4 -37.6(2) 2_656 . . 2_656 ?
B1 B2 B3 B4 0.0(3) . . . 2_656 ?
B1 B2 B3 B5 -63.2(3) . . . 2_656 ?
B1 B2 B3 B5 -100.7(3) 2_656 . . 2_656 ?
B1 B2 B3 C1 -98.1(3) . . . . ?
B1 B2 B3 C1 -135.6(3) 2_656 . . . ?
B1 B2 B4 B1 -37.3(2) 2_656 . . . ?
B1 B2 B4 B3 0.7(3) 2_656 . . 2_656 ?
B1 B2 B4 B3 37.9(2) . . . 2_656 ?
B1 B2 B4 B5 101.5(3) . . . . ?
B1 B2 B4 B5 64.2(3) 2_656 . . . ?
B1 B2 B4 C1 135.9(2) . . . . ?
B1 B2 B4 C1 98.6(3) 2_656 . . . ?
B1 B2 C1 B3 39.3(2) 2_656 . . . ?
B1 B2 C1 B3 102.4(3) . . . . ?
B1 B2 C1 B4 -38.8(2) . . . . ?
B1 B2 C1 B4 -101.8(3) 2_656 . . . ?
B1 B2 C1 B5 65.5(3) . . . 2_656 ?
B1 B2 C1 B5 -65.1(3) 2_656 . . . ?
B1 B2 C1 B5 -2.0(3) . . . . ?
B1 B2 C1 B5 2.5(3) 2_656 . . 2_656 ?
B1 B2 C1 C2 148.9(3) 2_656 . . . ?
B1 B2 C1 C2 -148.1(3) . . . . ?
B1 B3 C1 B2 -38.8(2) 2_656 . . . ?
B1 B3 C1 B4 -1.9(3) 2_656 . . . ?
B1 B3 C1 B5 101.8(3) 2_656 . . 2_656 ?
B1 B3 C1 B5 65.4(3) 2_656 . . . ?
B1 B3 C1 C2 -148.9(3) 2_656 . . . ?
B1 B4 B5 B3 -37.9(2) . . . 2_656 ?
B1 B4 B5 B5 62.7(3) . . . 2_656 ?
B1 B4 B5 C1 1.2(3) . . . 2_656 ?
B1 B4 B5 C1 97.9(3) . . . . ?
B1 B4 C1 B2 38.9(2) . . . . ?
B1 B4 C1 B3 2.1(3) . . . . ?
B1 B4 C1 B5 -102.1(3) . . . . ?
B1 B4 C1 B5 -64.8(3) . . . 2_656 ?
B1 B4 C1 C2 149.1(3) . . . . ?
B2 B1 B2 B1 38.0(3) 2_656 . . 2_656 ?
B2 B1 B2 B3 0.4(4) 2_656 . . . ?
B2 B1 B2 B4 -100.5(3) 2_656 . . . ?
B2 B1 B2 C1 -62.0(3) 2_656 . . . ?
B2 B1 B4 B2 100.3(3) 2_656 . . . ?
B2 B1 B4 B3 -37.5(2) 2_656 . . 2_656 ?
B2 B1 B4 B3 -137.8(3) . . . 2_656 ?
B2 B1 B4 B5 0.2(3) 2_656 . . . ?
B2 B1 B4 B5 -100.1(3) . . . . ?
B2 B1 B4 C1 62.0(3) 2_656 . . . ?
B2 B1 B4 C1 -38.3(2) . . . . ?
B2 B3 C1 B4 36.9(2) . . . . ?
B2 B3 C1 B5 140.6(3) . . . 2_656 ?
B2 B3 C1 B5 104.2(3) . . . . ?
B2 B3 C1 C2 -110.1(3) . . . . ?
B2 B4 B5 B3 -101.4(3) . . . 2_656 ?
B2 B4 B5 B5 -0.8(3) . . . 2_656 ?
B2 B4 B5 C1 -62.3(3) . . . 2_656 ?
B2 B4 B5 C1 34.4(2) . . . . ?
B2 B4 C1 B3 -36.8(2) . . . . ?
B2 B4 C1 B5 -103.7(3) . . . 2_656 ?
B2 B4 C1 B5 -141.0(2) . . . . ?
B2 B4 C1 C2 110.2(3) . . . . ?
B2 C1 C2 C3 -140.1(3) . . . . ?
B2 C1 C2 C7 37.5(4) . . . . ?
B3 B1 B2 B1 101.2(2) 2_656 . . 2_656 ?
B3 B1 B2 B3 63.6(3) 2_656 . . . ?
B3 B1 B2 B4 -37.3(2) 2_656 . . . ?
B3 B1 B2 C1 1.2(3) 2_656 . . . ?
B3 B1 B4 B2 137.8(3) 2_656 . . . ?
B3 B1 B4 B5 37.8(2) 2_656 . . . ?
B3 B1 B4 C1 99.5(2) 2_656 . . . ?
B3 B2 B4 B1 -101.2(3) . . . . ?
B3 B2 B4 B3 -63.3(3) . . . 2_656 ?
B3 B2 B4 B5 0.3(3) . . . . ?
B3 B2 B4 C1 34.7(2) . . . . ?
B3 B2 C1 B4 -141.2(2) . . . . ?
B3 B2 C1 B5 -104.4(3) . . . . ?
B3 B2 C1 B5 -36.8(2) . . . 2_656 ?
B3 B2 C1 C2 109.5(3) . . . . ?
B3 B4 B5 B5 100.6(3) 2_656 . . 2_656 ?
B3 B4 B5 C1 39.1(2) 2_656 . . 2_656 ?
B3 B4 B5 C1 135.8(2) 2_656 . . . ?
B3 B4 C1 B2 102.0(3) 2_656 . . . ?
B3 B4 C1 B3 65.2(3) 2_656 . . . ?
B3 B4 C1 B5 -1.7(3) 2_656 . . 2_656 ?
B3 B4 C1 B5 -38.9(2) 2_656 . . . ?
B3 B4 C1 C2 -147.7(3) 2_656 . . . ?
B3 B5 C1 B2 2.1(3) 2_656 . . . ?
B3 B5 C1 B3 -65.4(3) 2_656 . . . ?
B3 B5 C1 B4 39.0(2) 2_656 . . . ?
B3 B5 C1 B5 -101.6(2) 2_656 . . 2_656 ?
B3 B5 C1 C2 148.5(3) 2_656 . . . ?
B3 C1 C2 C3 -67.8(4) . . . . ?
B3 C1 C2 C7 109.9(3) . . . . ?
B4 B1 B2 B1 138.5(2) . . . 2_656 ?
B4 B1 B2 B3 100.9(3) . . . . ?
B4 B1 B2 C1 38.5(2) . . . . ?
B4 B2 B3 B1 101.0(3) . . . 2_656 ?
B4 B2 B3 B4 63.5(3) . . . 2_656 ?
B4 B2 B3 B5 0.3(3) . . . 2_656 ?
B4 B2 B3 C1 -34.6(2) . . . . ?
B4 B2 C1 B3 141.2(2) . . . . ?
B4 B2 C1 B5 36.8(2) . . . . ?
B4 B2 C1 B5 104.3(3) . . . 2_656 ?
B4 B2 C1 C2 -109.3(3) . . . . ?
B4 B3 C1 B2 -101.4(3) 2_656 . . . ?
B4 B3 C1 B4 -64.5(3) 2_656 . . . ?
B4 B3 C1 B5 39.2(2) 2_656 . . 2_656 ?
B4 B3 C1 B5 2.8(3) 2_656 . . . ?
B4 B3 C1 C2 148.5(3) 2_656 . . . ?
B4 B5 C1 B2 -36.9(2) . . . . ?
B4 B5 C1 B3 -104.4(3) . . . . ?
B4 B5 C1 B5 -140.6(2) . . . 2_656 ?
B4 B5 C1 C2 109.5(3) . . . . ?
B4 C1 C2 C3 147.4(3) . . . . ?
B4 C1 C2 C7 -34.9(4) . . . . ?
B5 B3 C1 B2 -140.6(3) 2_656 . . . ?
B5 B3 C1 B4 -103.8(3) 2_656 . . . ?
B5 B3 C1 B5 -36.4(2) 2_656 . . . ?
B5 B3 C1 C2 109.3(3) 2_656 . . . ?
B5 B4 C1 B2 141.0(2) . . . . ?
B5 B4 C1 B3 104.2(3) . . . . ?
B5 B4 C1 B5 37.2(2) . . . 2_656 ?
B5 B4 C1 C2 -108.8(3) . . . . ?
B5 B5 C1 B2 103.7(2) 2_656 . . . ?
B5 B5 C1 B3 36.17(19) 2_656 . . . ?
B5 B5 C1 B4 140.6(2) 2_656 . . . ?
B5 B5 C1 C2 -109.8(3) 2_656 . . . ?
B5 C1 C2 C3 75.9(4) . . . . ?
B5 C1 C2 C3 3.8(4) 2_656 . . . ?
B5 C1 C2 C7 -106.5(4) . . . . ?
B5 C1 C2 C7 -178.6(3) 2_656 . . . ?
B6 B7 B8 B6 -63.9(4) . . . 2 ?
B6 B7 B8 B7 -0.5(4) . . . 2 ?
B6 B7 B8 B8 37.5(2) . . . 2 ?
B6 B7 B8 B9 -101.4(3) . . . . ?
B6 B7 B9 B6 62.6(3) . . . 2 ?
B6 B7 B9 B8 100.6(3) . . . . ?
B6 B7 B9 B10 -0.5(4) . . . . ?
B6 B7 B9 C9 -35.0(2) . . . . ?
B6 B7 C9 B9 140.9(3) . . . . ?
B6 B7 C9 B10 104.2(3) . . . . ?
B6 B7 C9 B10 36.6(3) . . . 2 ?
B6 B7 C9 C10 -110.0(3) . . . . ?
B6 B8 B9 B7 -137.6(3) 2 . . . ?
B6 B8 B9 B10 -37.4(3) 2 . . . ?
B6 B8 B9 C9 -99.4(3) 2 . . . ?
B6 B9 B10 B10 -100.6(3) 2 . . 2 ?
B6 B9 B10 C9 -39.0(2) 2 . . 2 ?
B6 B9 B10 C9 -135.6(3) 2 . . . ?
B6 B9 C9 B6 -64.8(3) 2 . . . ?
B6 B9 C9 B7 -102.0(3) 2 . . . ?
B6 B9 C9 B10 38.9(3) 2 . . . ?
B6 B9 C9 B10 1.8(4) 2 . . 2 ?
B6 B9 C9 C10 148.0(3) 2 . . . ?
B6 B10 C9 B6 65.5(4) 2 . . . ?
B6 B10 C9 B7 -2.2(3) 2 . . . ?
B6 B10 C9 B9 -39.2(2) 2 . . . ?
B6 B10 C9 B10 101.5(3) 2 . . 2 ?
B6 B10 C9 C10 -148.3(3) 2 . . . ?
B6 C9 C10 C11 67.8(5) . . . . ?
B6 C9 C10 C15 -113.8(4) . . . . ?
B7 B6 C9 B9 -37.2(3) . . . . ?
B7 B6 C9 B10 -140.7(3) . . . 2 ?
B7 B6 C9 B10 -104.2(3) . . . . ?
B7 B6 C9 C10 109.8(3) . . . . ?
B7 B8 B9 B6 37.6(3) 2 . . 2 ?
B7 B8 B9 B6 137.6(3) . . . 2 ?
B7 B8 B9 B7 -100.1(3) 2 . . . ?
B7 B8 B9 B10 0.2(4) 2 . . . ?
B7 B8 B9 B10 100.2(3) . . . . ?
B7 B8 B9 C9 -61.8(4) 2 . . . ?
B7 B8 B9 C9 38.2(2) . . . . ?
B7 B9 B10 B6 101.4(3) . . . 2 ?
B7 B9 B10 B10 0.8(4) . . . 2 ?
B7 B9 B10 C9 62.4(3) . . . 2 ?
B7 B9 B10 C9 -34.2(2) . . . . ?
B7 B9 C9 B6 37.2(3) . . . . ?
B7 B9 C9 B10 140.9(3) . . . . ?
B7 B9 C9 B10 103.8(3) . . . 2 ?
B7 B9 C9 C10 -110.0(3) . . . . ?
B7 C9 C10 C11 140.6(4) . . . . ?
B7 C9 C10 C15 -41.0(5) . . . . ?
B8 B6 B7 B8 -37.7(3) 2 . . . ?
B8 B6 B7 B9 -101.0(3) 2 . . . ?
B8 B6 B7 C9 -136.0(3) 2 . . . ?
B8 B6 C9 B7 38.5(3) 2 . . . ?
B8 B6 C9 B9 1.3(3) 2 . . . ?
B8 B6 C9 B10 -65.7(3) 2 . . . ?
B8 B6 C9 B10 -102.2(3) 2 . . 2 ?
B8 B6 C9 C10 148.3(3) 2 . . . ?
B8 B7 B8 B6 -101.4(3) 2 . . 2 ?
B8 B7 B8 B7 -38.0(4) 2 . . 2 ?
B8 B7 B8 B9 -139.0(2) 2 . . . ?
B8 B7 B9 B6 -38.0(3) . . . 2 ?
B8 B7 B9 B6 -1.0(4) 2 . . 2 ?
B8 B7 B9 B8 37.0(3) 2 . . . ?
B8 B7 B9 B10 -101.1(3) . . . . ?
B8 B7 B9 B10 -64.2(4) 2 . . . ?
B8 B7 B9 C9 -98.7(3) 2 . . . ?
B8 B7 B9 C9 -135.6(3) . . . . ?
B8 B7 C9 B6 -38.8(3) 2 . . . ?
B8 B7 C9 B6 -101.9(3) . . . . ?
B8 B7 C9 B9 102.1(3) 2 . . . ?
B8 B7 C9 B9 38.9(2) . . . . ?
B8 B7 C9 B10 65.4(4) 2 . . . ?
B8 B7 C9 B10 -65.3(3) . . . 2 ?
B8 B7 C9 B10 -2.2(4) 2 . . 2 ?
B8 B7 C9 B10 2.2(4) . . . . ?
B8 B7 C9 C10 -148.8(3) 2 . . . ?
B8 B7 C9 C10 148.0(3) . . . . ?
B8 B8 B9 B6 101.2(3) 2 . . 2 ?
B8 B8 B9 B7 -36.4(3) 2 . . . ?
B8 B8 B9 B10 63.8(4) 2 . . . ?
B8 B8 B9 C9 1.8(4) 2 . . . ?
B8 B9 B10 B6 37.6(3) . . . 2 ?
B8 B9 B10 B10 -63.0(4) . . . 2 ?
B8 B9 B10 C9 -1.4(3) . . . 2 ?
B8 B9 B10 C9 -98.0(3) . . . . ?
B8 B9 C9 B6 -2.0(3) . . . . ?
B8 B9 C9 B7 -39.2(3) . . . . ?
B8 B9 C9 B10 101.7(3) . . . . ?
B8 B9 C9 B10 64.6(3) . . . 2 ?
B8 B9 C9 C10 -149.2(3) . . . . ?
B9 B6 B7 B8 37.5(3) 2 . . 2 ?
B9 B6 B7 B8 -0.1(4) 2 . . . ?
B9 B6 B7 B9 -63.4(3) 2 . . . ?
B9 B6 B7 C9 -98.5(3) 2 . . . ?
B9 B6 C9 B7 101.2(3) 2 . . . ?
B9 B6 C9 B9 64.1(3) 2 . . . ?
B9 B6 C9 B10 -3.0(4) 2 . . . ?
B9 B6 C9 B10 -39.5(3) 2 . . 2 ?
B9 B6 C9 C10 -149.0(3) 2 . . . ?
B9 B7 B8 B6 37.6(3) . . . 2 ?
B9 B7 B8 B7 100.9(3) . . . 2 ?
B9 B7 B8 B8 139.0(2) . . . 2 ?
B9 B7 C9 B6 -140.9(3) . . . . ?
B9 B7 C9 B10 -104.2(3) . . . 2 ?
B9 B7 C9 B10 -36.7(2) . . . . ?
B9 B7 C9 C10 109.1(3) . . . . ?
B9 B10 C9 B6 104.7(3) . . . . ?
B9 B10 C9 B7 36.9(3) . . . . ?
B9 B10 C9 B10 140.7(2) . . . 2 ?
B9 B10 C9 C10 -109.1(3) . . . . ?
B9 C9 C10 C11 -147.2(4) . . . . ?
B9 C9 C10 C15 31.2(5) . . . . ?
B10 B6 B7 B8 101.0(3) 2 . . 2 ?
B10 B6 B7 B8 63.3(4) 2 . . . ?
B10 B6 B7 B9 0.0(4) 2 . . . ?
B10 B6 B7 C9 -35.1(2) 2 . . . ?
B10 B6 C9 B7 140.7(3) 2 . . . ?
B10 B6 C9 B9 103.5(3) 2 . . . ?
B10 B6 C9 B10 36.5(3) 2 . . . ?
B10 B6 C9 C10 -109.5(3) 2 . . . ?
B10 B9 C9 B6 -103.7(3) . . . . ?
B10 B9 C9 B7 -140.9(3) . . . . ?
B10 B9 C9 B10 -37.1(2) . . . 2 ?
B10 B9 C9 C10 109.0(3) . . . . ?
B10 B10 C9 B6 -36.0(2) 2 . . . ?
B10 B10 C9 B7 -103.8(2) 2 . . . ?
B10 B10 C9 B9 -140.7(2) 2 . . . ?
B10 B10 C9 C10 110.2(3) 2 . . . ?
B10 C9 C10 C11 -3.5(5) 2 . . . ?
B10 C9 C10 C11 -75.9(4) . . . . ?
B10 C9 C10 C15 102.5(4) . . . . ?
B10 C9 C10 C15 174.9(4) 2 . . . ?
B11 B12 B13 B14 37.7(3) . . . . ?
B11 B12 B13 B17 101.2(3) . . . . ?
B11 B12 B13 C17 135.0(3) . . . . ?
B11 B12 B16 B15 -37.4(3) . . . . ?
B11 B12 B16 B19 -137.8(3) . . . . ?
B11 B12 B16 B20 -100.7(3) . . . . ?
B11 B12 B19 B16 38.1(3) . . . . ?
B11 B12 B19 B18 -63.1(3) . . . . ?
B11 B12 B19 B20 0.4(4) . . . . ?
B11 B12 B19 C17 -97.4(3) . . . . ?
B11 B12 C17 B13 -39.4(2) . . . . ?
B11 B12 C17 B17 -2.7(3) . . . . ?
B11 B12 C17 B18 65.9(3) . . . . ?
B11 B12 C17 B19 102.4(3) . . . . ?
B11 B12 C17 C18 -149.3(3) . . . . ?
B11 B13 B14 B15 37.4(3) . . . . ?
B11 B13 B14 B17 138.2(3) . . . . ?
B11 B13 B14 C25 99.1(3) . . . . ?
B11 B13 B17 B14 -37.5(3) . . . . ?
B11 B13 B17 B18 63.1(3) . . . . ?
B11 B13 B17 C17 97.6(3) . . . . ?
B11 B13 B17 C25 2.1(3) . . . . ?
B11 B13 C17 B12 39.6(2) . . . . ?
B11 B13 C17 B17 -102.0(3) . . . . ?
B11 B13 C17 B18 -64.4(3) . . . . ?
B11 B13 C17 B19 3.2(3) . . . . ?
B11 B13 C17 C18 148.2(3) . . . . ?
B11 B14 B15 B16 37.5(3) . . . . ?
B11 B14 B15 B20 100.7(3) . . . . ?
B11 B14 B15 C25 134.7(3) . . . . ?
B11 B14 B17 B13 37.3(2) . . . . ?
B11 B14 B17 B18 -63.4(3) . . . . ?
B11 B14 B17 C17 -1.8(3) . . . . ?
B11 B14 B17 C25 -97.2(3) . . . . ?
B11 B14 C25 B15 -39.6(2) . . . . ?
B11 B14 C25 B17 102.0(3) . . . . ?
B11 B14 C25 B18 64.9(3) . . . . ?
B11 B14 C25 B20 -3.1(3) . . . . ?
B11 B14 C25 C26 -148.3(3) . . . . ?
B11 B15 B16 B12 37.6(3) . . . . ?
B11 B15 B16 B19 101.0(3) . . . . ?
B11 B15 B16 B20 138.3(3) . . . . ?
B11 B15 B20 B16 -37.4(3) . . . . ?
B11 B15 B20 B18 63.9(3) . . . . ?
B11 B15 B20 B19 0.6(4) . . . . ?
B11 B15 B20 C25 97.6(3) . . . . ?
B11 B15 C25 B14 39.7(2) . . . . ?
B11 B15 C25 B17 3.3(4) . . . . ?
B11 B15 C25 B18 -65.5(3) . . . . ?
B11 B15 C25 B20 -102.1(3) . . . . ?
B11 B15 C25 C26 150.3(3) . . . . ?
B11 B16 B19 B12 -37.7(3) . . . . ?
B11 B16 B19 B18 62.5(3) . . . . ?
B11 B16 B19 B20 100.3(3) . . . . ?
B11 B16 B19 C17 0.8(3) . . . . ?
B11 B16 B20 B15 36.9(2) . . . . ?
B11 B16 B20 B18 -63.2(3) . . . . ?
B11 B16 B20 B19 -100.8(3) . . . . ?
B11 B16 B20 C25 -2.0(3) . . . . ?
B12 B11 B13 B14 -137.9(3) . . . . ?
B12 B11 B13 B17 -100.4(3) . . . . ?
B12 B11 B13 C17 -39.0(2) . . . . ?
B12 B11 B14 B13 37.6(2) . . . . ?
B12 B11 B14 B15 -100.4(3) . . . . ?
B12 B11 B14 B17 0.2(3) . . . . ?
B12 B11 B14 C25 -61.2(3) . . . . ?
B12 B11 B15 B14 100.9(3) . . . . ?
B12 B11 B15 B16 -37.5(3) . . . . ?
B12 B11 B15 B20 -0.3(4) . . . . ?
B12 B11 B15 C25 61.5(3) . . . . ?
B12 B11 B16 B15 137.7(3) . . . . ?
B12 B11 B16 B19 37.8(2) . . . . ?
B12 B11 B16 B20 100.4(3) . . . . ?
B12 B13 B14 B11 -37.8(3) . . . . ?
B12 B13 B14 B15 -0.4(4) . . . . ?
B12 B13 B14 B17 100.4(3) . . . . ?
B12 B13 B14 C25 61.3(3) . . . . ?
B12 B13 B17 B14 -101.1(3) . . . . ?
B12 B13 B17 B18 -0.5(3) . . . . ?
B12 B13 B17 C17 34.0(2) . . . . ?
B12 B13 B17 C25 -61.6(3) . . . . ?
B12 B13 C17 B17 -141.6(3) . . . . ?
B12 B13 C17 B18 -104.0(3) . . . . ?
B12 B13 C17 B19 -36.4(2) . . . . ?
B12 B13 C17 C18 108.6(3) . . . . ?
B12 B16 B19 B18 100.3(3) . . . . ?
B12 B16 B19 B20 138.0(3) . . . . ?
B12 B16 B19 C17 38.5(2) . . . . ?
B12 B16 B20 B15 100.2(3) . . . . ?
B12 B16 B20 B18 0.1(3) . . . . ?
B12 B16 B20 B19 -37.5(2) . . . . ?
B12 B16 B20 C25 61.3(3) . . . . ?
B12 B19 B20 B15 -0.6(3) . . . . ?
B12 B19 B20 B16 37.3(2) . . . . ?
B12 B19 B20 B18 -100.6(3) . . . . ?
B12 B19 B20 C25 -62.3(3) . . . . ?
B12 B19 C17 B13 36.4(2) . . . . ?
B12 B19 C17 B17 104.6(3) . . . . ?
B12 B19 C17 B18 141.2(3) . . . . ?
B12 B19 C17 C18 -109.2(3) . . . . ?
B12 C17 C18 C19 35.7(4) . . . . ?
B12 C17 C18 C23 -140.4(3) . . . . ?
B13 B11 B12 B16 138.9(3) . . . . ?
B13 B11 B12 B19 101.0(3) . . . . ?
B13 B11 B12 C17 39.0(2) . . . . ?
B13 B11 B14 B15 -138.0(3) . . . . ?
B13 B11 B14 B17 -37.4(2) . . . . ?
B13 B11 B14 C25 -98.8(3) . . . . ?
B13 B11 B15 B14 37.6(3) . . . . ?
B13 B11 B15 B16 -100.8(3) . . . . ?
B13 B11 B15 B20 -63.6(3) . . . . ?
B13 B11 B15 C25 -1.8(4) . . . . ?
B13 B11 B16 B12 -36.7(3) . . . . ?
B13 B11 B16 B15 100.9(3) . . . . ?
B13 B11 B16 B19 1.1(4) . . . . ?
B13 B11 B16 B20 63.7(3) . . . . ?
B13 B12 B16 B11 36.8(3) . . . . ?
B13 B12 B16 B15 -0.5(4) . . . . ?
B13 B12 B16 B19 -101.0(3) . . . . ?
B13 B12 B16 B20 -63.8(3) . . . . ?
B13 B12 B19 B16 101.4(3) . . . . ?
B13 B12 B19 B18 0.2(3) . . . . ?
B13 B12 B19 B20 63.8(3) . . . . ?
B13 B12 B19 C17 -34.0(2) . . . . ?
B13 B12 C17 B17 36.6(2) . . . . ?
B13 B12 C17 B18 105.2(3) . . . . ?
B13 B12 C17 B19 141.8(2) . . . . ?
B13 B12 C17 C18 -109.9(3) . . . . ?
B13 B14 B15 B11 -37.4(3) . . . . ?
B13 B14 B15 B16 0.0(4) . . . . ?
B13 B14 B15 B20 63.3(3) . . . . ?
B13 B14 B15 C25 97.3(3) . . . . ?
B13 B14 B17 B18 -100.8(3) . . . . ?
B13 B14 B17 C17 -39.1(2) . . . . ?
B13 B14 B17 C25 -134.6(3) . . . . ?
B13 B14 C25 B15 -101.9(3) . . . . ?
B13 B14 C25 B17 39.7(2) . . . . ?
B13 B14 C25 B18 2.6(4) . . . . ?
B13 B14 C25 B20 -65.4(3) . . . . ?
B13 B14 C25 C26 149.4(3) . . . . ?
B13 B17 B18 B19 0.7(3) . . . . ?
B13 B17 B18 B20 -62.8(3) . . . . ?
B13 B17 B18 C17 34.7(2) . . . . ?
B13 B17 B18 C25 -97.6(3) . . . . ?
B13 B17 C17 B12 -36.5(2) . . . . ?
B13 B17 C17 B18 -140.9(3) . . . . ?
B13 B17 C17 B19 -104.8(3) . . . . ?
B13 B17 C17 C18 109.7(3) . . . . ?
B13 B17 C25 B14 -39.8(2) . . . . ?
B13 B17 C25 B15 -3.4(3) . . . . ?
B13 B17 C25 B18 101.7(3) . . . . ?
B13 B17 C25 B20 64.8(3) . . . . ?
B13 B17 C25 C26 -150.1(3) . . . . ?
B13 C17 C18 C19 -36.2(4) . . . . ?
B13 C17 C18 C23 147.8(3) . . . . ?
B14 B11 B12 B13 -37.6(2) . . . . ?
B14 B11 B12 B16 101.3(3) . . . . ?
B14 B11 B12 B19 63.4(3) . . . . ?
B14 B11 B12 C17 1.5(3) . . . . ?
B14 B11 B13 B12 137.9(3) . . . . ?
B14 B11 B13 B17 37.5(3) . . . . ?
B14 B11 B13 C17 98.9(3) . . . . ?
B14 B11 B15 B16 -138.4(3) . . . . ?
B14 B11 B15 B20 -101.2(3) . . . . ?
B14 B11 B15 C25 -39.3(2) . . . . ?
B14 B11 B16 B12 -100.2(3) . . . . ?
B14 B11 B16 B15 37.4(3) . . . . ?
B14 B11 B16 B19 -62.4(3) . . . . ?
B14 B11 B16 B20 0.2(3) . . . . ?
B14 B13 B17 B18 100.6(3) . . . . ?
B14 B13 B17 C17 135.1(3) . . . . ?
B14 B13 B17 C25 39.6(2) . . . . ?
B14 B13 C17 B12 102.2(3) . . . . ?
B14 B13 C17 B17 -39.4(2) . . . . ?
B14 B13 C17 B18 -1.8(3) . . . . ?
B14 B13 C17 B19 65.8(3) . . . . ?
B14 B13 C17 C18 -149.2(3) . . . . ?
B14 B15 B16 B11 -37.3(3) . . . . ?
B14 B15 B16 B12 0.3(4) . . . . ?
B14 B15 B16 B19 63.7(3) . . . . ?
B14 B15 B16 B20 101.0(3) . . . . ?
B14 B15 B20 B16 -101.0(3) . . . . ?
B14 B15 B20 B18 0.3(3) . . . . ?
B14 B15 B20 B19 -63.0(3) . . . . ?
B14 B15 B20 C25 34.1(2) . . . . ?
B14 B15 C25 B17 -36.4(3) . . . . ?
B14 B15 C25 B18 -105.2(3) . . . . ?
B14 B15 C25 B20 -141.8(3) . . . . ?
B14 B15 C25 C26 110.5(3) . . . . ?
B14 B17 B18 B19 63.9(3) . . . . ?
B14 B17 B18 B20 0.4(3) . . . . ?
B14 B17 B18 C17 98.0(3) . . . . ?
B14 B17 B18 C25 -34.3(2) . . . . ?
B14 B17 C17 B12 2.9(3) . . . . ?
B14 B17 C17 B13 39.4(2) . . . . ?
B14 B17 C17 B18 -101.5(3) . . . . ?
B14 B17 C17 B19 -65.4(3) . . . . ?
B14 B17 C17 C18 149.1(3) . . . . ?
B14 B17 C25 B15 36.4(3) . . . . ?
B14 B17 C25 B18 141.4(3) . . . . ?
B14 B17 C25 B20 104.6(3) . . . . ?
B14 B17 C25 C26 -110.3(3) . . . . ?
B14 C25 C26 C27 116.2(5) . . . . ?
B14 C25 C26 C31 -66.4(5) . . . . ?
B15 B11 B12 B13 -101.1(3) . . . . ?
B15 B11 B12 B16 37.8(3) . . . . ?
B15 B11 B12 B19 -0.1(4) . . . . ?
B15 B11 B12 C17 -62.0(3) . . . . ?
B15 B11 B13 B12 100.2(3) . . . . ?
B15 B11 B13 B14 -37.6(3) . . . . ?
B15 B11 B13 B17 -0.2(4) . . . . ?
B15 B11 B13 C17 61.2(3) . . . . ?
B15 B11 B14 B13 138.0(3) . . . . ?
B15 B11 B14 B17 100.6(3) . . . . ?
B15 B11 B14 C25 39.2(2) . . . . ?
B15 B11 B16 B12 -137.7(3) . . . . ?
B15 B11 B16 B19 -99.8(3) . . . . ?
B15 B11 B16 B20 -37.2(2) . . . . ?
B15 B14 B17 B13 100.5(3) . . . . ?
B15 B14 B17 B18 -0.2(4) . . . . ?
B15 B14 B17 C17 61.4(3) . . . . ?
B15 B14 B17 C25 -34.0(2) . . . . ?
B15 B14 C25 B17 141.6(3) . . . . ?
B15 B14 C25 B18 104.4(3) . . . . ?
B15 B14 C25 B20 36.5(2) . . . . ?
B15 B14 C25 C26 -108.7(3) . . . . ?
B15 B16 B19 B12 -100.3(3) . . . . ?
B15 B16 B19 B18 -0.1(3) . . . . ?
B15 B16 B19 B20 37.7(2) . . . . ?
B15 B16 B19 C17 -61.8(3) . . . . ?
B15 B16 B20 B18 -100.1(3) . . . . ?
B15 B16 B20 B19 -137.7(3) . . . . ?
B15 B16 B20 C25 -38.9(2) . . . . ?
B15 B20 C25 B14 -36.3(2) . . . . ?
B15 B20 C25 B17 -104.3(3) . . . . ?
B15 B20 C25 B18 -141.5(3) . . . . ?
B15 B20 C25 C26 109.8(3) . . . . ?
B15 C25 C26 C27 44.1(5) . . . . ?
B15 C25 C26 C31 -138.5(4) . . . . ?
B16 B11 B12 B13 -138.9(3) . . . . ?
B16 B11 B12 B19 -37.9(3) . . . . ?
B16 B11 B12 C17 -99.9(3) . . . . ?
B16 B11 B13 B12 36.5(3) . . . . ?
B16 B11 B13 B14 -101.4(3) . . . . ?
B16 B11 B13 B17 -63.9(3) . . . . ?
B16 B11 B13 C17 -2.5(3) . . . . ?
B16 B11 B14 B13 100.5(3) . . . . ?
B16 B11 B14 B15 -37.5(3) . . . . ?
B16 B11 B14 B17 63.1(3) . . . . ?
B16 B11 B14 C25 1.7(3) . . . . ?
B16 B11 B15 B14 138.4(3) . . . . ?
B16 B11 B15 B20 37.2(3) . . . . ?
B16 B11 B15 C25 99.0(3) . . . . ?
B16 B12 B13 B11 -37.2(3) . . . . ?
B16 B12 B13 B14 0.6(4) . . . . ?
B16 B12 B13 B17 64.0(3) . . . . ?
B16 B12 B13 C17 97.8(3) . . . . ?
B16 B12 B19 B18 -101.2(3) . . . . ?
B16 B12 B19 B20 -37.6(2) . . . . ?
B16 B12 B19 C17 -135.4(3) . . . . ?
B16 B12 C17 B13 -102.5(3) . . . . ?
B16 B12 C17 B17 -65.9(3) . . . . ?
B16 B12 C17 B18 2.8(3) . . . . ?
B16 B12 C17 B19 39.3(2) . . . . ?
B16 B12 C17 C18 147.6(3) . . . . ?
B16 B15 B20 B18 101.3(3) . . . . ?
B16 B15 B20 B19 38.0(2) . . . . ?
B16 B15 B20 C25 135.1(3) . . . . ?
B16 B15 C25 B14 102.6(3) . . . . ?
B16 B15 C25 B17 66.1(3) . . . . ?
B16 B15 C25 B18 -2.7(3) . . . . ?
B16 B15 C25 B20 -39.2(2) . . . . ?
B16 B15 C25 C26 -146.9(3) . . . . ?
B16 B19 B20 B15 -37.9(3) . . . . ?
B16 B19 B20 B18 -137.9(3) . . . . ?
B16 B19 B20 C25 -99.6(3) . . . . ?
B16 B19 C17 B12 -38.9(2) . . . . ?
B16 B19 C17 B13 -2.5(3) . . . . ?
B16 B19 C17 B17 65.8(3) . . . . ?
B16 B19 C17 B18 102.4(3) . . . . ?
B16 B19 C17 C18 -148.1(3) . . . . ?
B16 B20 C25 B14 3.2(3) . . . . ?
B16 B20 C25 B15 39.5(2) . . . . ?
B16 B20 C25 B17 -64.8(3) . . . . ?
B16 B20 C25 B18 -102.0(3) . . . . ?
B16 B20 C25 C26 149.3(3) . . . . ?
B17 B13 B14 B11 -138.2(3) . . . . ?
B17 B13 B14 B15 -100.8(3) . . . . ?
B17 B13 B14 C25 -39.1(2) . . . . ?
B17 B13 C17 B12 141.6(3) . . . . ?
B17 B13 C17 B18 37.6(2) . . . . ?
B17 B13 C17 B19 105.1(3) . . . . ?
B17 B13 C17 C18 -109.8(3) . . . . ?
B17 B14 B15 B11 -100.8(3) . . . . ?
B17 B14 B15 B16 -63.3(4) . . . . ?
B17 B14 B15 B20 -0.1(4) . . . . ?
B17 B14 B15 C25 33.9(2) . . . . ?
B17 B14 C25 B15 -141.6(3) . . . . ?
B17 B14 C25 B18 -37.1(3) . . . . ?
B17 B14 C25 B20 -105.1(3) . . . . ?
B17 B14 C25 C26 109.7(3) . . . . ?
B17 B18 B19 B12 -0.6(3) . . . . ?
B17 B18 B19 B16 -63.6(3) . . . . ?
B17 B18 B19 B20 -101.3(3) . . . . ?
B17 B18 B19 C17 33.7(2) . . . . ?
B17 B18 B20 B15 -0.5(3) . . . . ?
B17 B18 B20 B16 63.1(3) . . . . ?
B17 B18 B20 B19 100.9(3) . . . . ?
B17 B18 B20 C25 -34.4(2) . . . . ?
B17 B18 C17 B12 -105.2(3) . . . . ?
B17 B18 C17 B13 -37.3(3) . . . . ?
B17 B18 C17 B19 -141.9(3) . . . . ?
B17 B18 C17 C18 110.2(3) . . . . ?
B17 B18 C25 B14 36.8(3) . . . . ?
B17 B18 C25 B15 104.7(3) . . . . ?
B17 B18 C25 B20 141.3(3) . . . . ?
B17 B18 C25 C26 -110.8(3) . . . . ?
B17 C17 C18 C19 -108.7(3) . . . . ?
B17 C17 C18 C23 75.3(4) . . . . ?
B17 C25 C26 C27 -171.2(4) . . . . ?
B17 C25 C26 C31 6.2(5) . . . . ?
B18 B17 C17 B12 104.4(3) . . . . ?
B18 B17 C17 B13 140.9(3) . . . . ?
B18 B17 C17 B19 36.2(3) . . . . ?
B18 B17 C17 C18 -109.4(3) . . . . ?
B18 B17 C25 B14 -141.4(3) . . . . ?
B18 B17 C25 B15 -105.0(3) . . . . ?
B18 B17 C25 B20 -36.8(3) . . . . ?
B18 B17 C25 C26 108.3(3) . . . . ?
B18 B19 B20 B15 100.0(3) . . . . ?
B18 B19 B20 B16 137.9(3) . . . . ?
B18 B19 B20 C25 38.3(2) . . . . ?
B18 B19 C17 B12 -141.2(3) . . . . ?
B18 B19 C17 B13 -104.9(3) . . . . ?
B18 B19 C17 B17 -36.6(3) . . . . ?
B18 B19 C17 C18 109.6(3) . . . . ?
B18 B20 C25 B14 105.2(3) . . . . ?
B18 B20 C25 B15 141.5(3) . . . . ?
B18 B20 C25 B17 37.2(3) . . . . ?
B18 B20 C25 C26 -108.7(3) . . . . ?
B18 C17 C18 C19 178.3(3) . . . . ?
B18 C17 C18 C23 2.2(4) . . . . ?
B18 C25 C26 C27 -98.4(5) . . . . ?
B18 C25 C26 C31 79.0(5) . . . . ?
B19 B12 B13 B11 -101.0(3) . . . . ?
B19 B12 B13 B14 -63.3(3) . . . . ?
B19 B12 B13 B17 0.2(3) . . . . ?
B19 B12 B13 C17 34.0(2) . . . . ?
B19 B12 B16 B11 137.8(3) . . . . ?
B19 B12 B16 B15 100.4(3) . . . . ?
B19 B12 B16 B20 37.1(2) . . . . ?
B19 B12 C17 B13 -141.8(2) . . . . ?
B19 B12 C17 B17 -105.2(3) . . . . ?
B19 B12 C17 B18 -36.6(2) . . . . ?
B19 B12 C17 C18 108.3(3) . . . . ?
B19 B16 B20 B15 137.7(3) . . . . ?
B19 B16 B20 B18 37.6(2) . . . . ?
B19 B16 B20 C25 98.8(3) . . . . ?
B19 B18 B20 B15 -101.4(3) . . . . ?
B19 B18 B20 B16 -37.8(2) . . . . ?
B19 B18 B20 C25 -135.3(3) . . . . ?
B19 B18 C17 B12 36.8(3) . . . . ?
B19 B18 C17 B13 104.6(3) . . . . ?
B19 B18 C17 B17 141.9(3) . . . . ?
B19 B18 C17 C18 -107.9(3) . . . . ?
B19 B18 C25 B14 -65.2(3) . . . . ?
B19 B18 C25 B15 2.6(3) . . . . ?
B19 B18 C25 B17 -102.0(3) . . . . ?
B19 B18 C25 B20 39.3(2) . . . . ?
B19 B18 C25 C26 147.2(3) . . . . ?
B19 B20 C25 B14 66.1(3) . . . . ?
B19 B20 C25 B15 102.4(3) . . . . ?
B19 B20 C25 B17 -1.9(4) . . . . ?
B19 B20 C25 B18 -39.1(2) . . . . ?
B19 B20 C25 C26 -147.8(3) . . . . ?
B19 C17 C18 C19 107.2(3) . . . . ?
B19 C17 C18 C23 -68.8(4) . . . . ?
B20 B15 B16 B11 -138.3(3) . . . . ?
B20 B15 B16 B12 -100.7(3) . . . . ?
B20 B15 B16 B19 -37.3(2) . . . . ?
B20 B15 C25 B14 141.8(3) . . . . ?
B20 B15 C25 B17 105.3(3) . . . . ?
B20 B15 C25 B18 36.6(2) . . . . ?
B20 B15 C25 C26 -107.7(3) . . . . ?
B20 B16 B19 B12 -138.0(3) . . . . ?
B20 B16 B19 B18 -37.7(2) . . . . ?
B20 B16 B19 C17 -99.5(3) . . . . ?
B20 B18 B19 B12 100.8(3) . . . . ?
B20 B18 B19 B16 37.8(2) . . . . ?
B20 B18 B19 C17 135.0(3) . . . . ?
B20 B18 C17 B12 -2.7(3) . . . . ?
B20 B18 C17 B13 65.1(3) . . . . ?
B20 B18 C17 B17 102.5(3) . . . . ?
B20 B18 C17 B19 -39.5(2) . . . . ?
B20 B18 C17 C18 -147.4(3) . . . . ?
B20 B18 C25 B14 -104.5(3) . . . . ?
B20 B18 C25 B15 -36.7(2) . . . . ?
B20 B18 C25 B17 -141.3(3) . . . . ?
B20 B18 C25 C26 107.9(3) . . . . ?
B20 B19 C17 B12 -101.7(3) . . . . ?
B20 B19 C17 B13 -65.3(3) . . . . ?
B20 B19 C17 B17 2.9(4) . . . . ?
B20 B19 C17 B18 39.6(2) . . . . ?
B20 B19 C17 C18 149.1(3) . . . . ?
B20 C25 C26 C27 -27.5(6) . . . . ?
B20 C25 C26 C31 149.9(4) . . . . ?
C1 B2 B3 B1 135.6(3) . . . 2_656 ?
C1 B2 B3 B4 98.0(3) . . . 2_656 ?
C1 B2 B3 B5 34.9(2) . . . 2_656 ?
C1 B2 B4 B1 -135.9(2) . . . . ?
C1 B2 B4 B3 -97.9(3) . . . 2_656 ?
C1 B2 B4 B5 -34.4(2) . . . . ?
C1 B4 B5 B3 -135.8(2) . . . 2_656 ?
C1 B4 B5 B5 -35.2(2) . . . 2_656 ?
C1 B4 B5 C1 -96.7(2) . . . 2_656 ?
C1 B5 C1 B2 63.8(3) 2_656 . . . ?
C1 B5 C1 B3 -3.7(4) 2_656 . . . ?
C1 B5 C1 B4 100.7(2) 2_656 . . . ?
C1 B5 C1 B5 -39.9(3) 2_656 . . 2_656 ?
C1 B5 C1 C2 -149.7(3) 2_656 . . . ?
C1 C2 C3 C4 173.9(3) . . . . ?
C1 C2 C7 C6 -174.0(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C2 C7 C6 3.7(5) . . . . ?
C3 C4 C5 C6 3.4(5) . . . . ?
C3 C4 C5 C8 -174.8(3) . . . . ?
C4 C5 C6 C7 -3.5(5) . . . . ?
C4 C5 C8 O1 0.0(5) . . . . ?
C4 C5 C8 O2 179.8(3) . . . . ?
C5 C6 C7 C2 -0.1(6) . . . . ?
C5 C8 O2 Co1 -178.9(2) . . . . ?
C6 C5 C8 O1 -178.3(3) . . . . ?
C6 C5 C8 O2 1.6(5) . . . . ?
C7 C2 C3 C4 -3.7(5) . . . . ?
C8 C5 C6 C7 174.8(3) . . . . ?
C9 B6 B7 B8 136.0(3) . . . 2 ?
C9 B6 B7 B8 98.4(3) . . . . ?
C9 B6 B7 B9 35.1(2) . . . . ?
C9 B7 B8 B6 -1.3(4) . . . 2 ?
C9 B7 B8 B7 62.0(3) . . . 2 ?
C9 B7 B8 B8 100.1(3) . . . 2 ?
C9 B7 B8 B9 -38.9(2) . . . . ?
C9 B7 B9 B6 97.6(3) . . . 2 ?
C9 B7 B9 B8 135.6(3) . . . . ?
C9 B7 B9 B10 34.5(2) . . . . ?
C9 B9 B10 B6 135.6(3) . . . 2 ?
C9 B9 B10 B10 35.0(3) . . . 2 ?
C9 B9 B10 C9 96.6(3) . . . 2 ?
C9 B10 C9 B6 4.0(4) 2 . . . ?
C9 B10 C9 B7 -63.8(3) 2 . . . ?
C9 B10 C9 B9 -100.7(3) 2 . . . ?
C9 B10 C9 B10 40.0(3) 2 . . 2 ?
C9 B10 C9 C10 150.2(3) 2 . . . ?
C9 C10 C11 C12 -173.8(4) . . . . ?
C9 C10 C15 C14 174.0(4) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C11 C10 C15 C14 -7.5(7) . . . . ?
C11 C12 C13 C14 -7.3(7) . . . . ?
C11 C12 C13 C16 176.2(4) . . . . ?
C12 C13 C14 C15 7.5(7) . . . . ?
C12 C13 C16 O3 -177.8(4) . . . . ?
C12 C13 C16 O4 2.8(6) . . . . ?
C13 C14 C15 C10 -0.1(8) . . . . ?
C13 C16 O3 Co1 174.8(2) . . . . ?
C14 C13 C16 O3 5.8(6) . . . . ?
C14 C13 C16 O4 -173.6(4) . . . . ?
C15 C10 C11 C12 7.7(6) . . . . ?
C16 C13 C14 C15 -176.0(4) . . . . ?
C17 B12 B13 B11 -135.0(3) . . . . ?
C17 B12 B13 B14 -97.3(3) . . . . ?
C17 B12 B13 B17 -33.8(2) . . . . ?
C17 B12 B16 B11 99.0(3) . . . . ?
C17 B12 B16 B15 61.6(3) . . . . ?
C17 B12 B16 B19 -38.8(2) . . . . ?
C17 B12 B16 B20 -1.6(3) . . . . ?
C17 B12 B19 B16 135.4(3) . . . . ?
C17 B12 B19 B18 34.3(2) . . . . ?
C17 B12 B19 B20 97.8(3) . . . . ?
C17 B13 B14 B11 -99.5(3) . . . . ?
C17 B13 B14 B15 -62.1(3) . . . . ?
C17 B13 B14 B17 38.6(2) . . . . ?
C17 B13 B14 C25 -0.4(3) . . . . ?
C17 B13 B17 B14 -135.1(3) . . . . ?
C17 B13 B17 B18 -34.5(2) . . . . ?
C17 B13 B17 C25 -95.5(2) . . . . ?
C17 B17 B18 B19 -34.1(2) . . . . ?
C17 B17 B18 B20 -97.6(3) . . . . ?
C17 B17 B18 C25 -132.3(3) . . . . ?
C17 B17 C25 B14 -101.1(3) . . . . ?
C17 B17 C25 B15 -64.7(3) . . . . ?
C17 B17 C25 B18 40.4(2) . . . . ?
C17 B17 C25 B20 3.5(3) . . . . ?
C17 B17 C25 C26 148.6(3) . . . . ?
C17 B18 B19 B12 -34.2(2) . . . . ?
C17 B18 B19 B16 -97.2(3) . . . . ?
C17 B18 B19 B20 -135.0(3) . . . . ?
C17 B18 B20 B15 -62.0(3) . . . . ?
C17 B18 B20 B16 1.5(3) . . . . ?
C17 B18 B20 B19 39.3(2) . . . . ?
C17 B18 B20 C25 -96.0(3) . . . . ?
C17 B18 C25 B14 -3.5(3) . . . . ?
C17 B18 C25 B15 64.3(3) . . . . ?
C17 B18 C25 B17 -40.3(2) . . . . ?
C17 B18 C25 B20 101.0(3) . . . . ?
C17 B18 C25 C26 -151.1(3) . . . . ?
C17 B19 B20 B15 61.1(3) . . . . ?
C17 B19 B20 B16 99.0(3) . . . . ?
C17 B19 B20 B18 -38.9(2) . . . . ?
C17 B19 B20 C25 -0.6(3) . . . . ?
C17 C18 C19 C20 -171.7(3) . . . . ?
C17 C18 C23 C22 172.0(3) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C18 C23 C22 -4.1(5) . . . . ?
C19 C20 C21 C22 -4.1(5) . . . . ?
C19 C20 C21 C24 173.8(3) . . . . ?
C20 C21 C22 C23 4.5(5) . . . . ?
C20 C21 C24 O5 -1.2(5) . . . . ?
C20 C21 C24 O6 179.7(3) . . . . ?
C21 C22 C23 C18 -0.4(5) . . . . ?
C21 C24 O5 Co2 -180.0(2) . . . . ?
C22 C21 C24 O5 176.6(3) . . . . ?
C22 C21 C24 O6 -2.5(5) . . . . ?
C23 C18 C19 C20 4.5(5) . . . . ?
C24 C21 C22 C23 -173.3(3) . . . . ?
C25 B14 B15 B11 -134.7(3) . . . . ?
C25 B14 B15 B16 -97.2(3) . . . . ?
C25 B14 B15 B20 -34.0(2) . . . . ?
C25 B14 B17 B13 134.6(3) . . . . ?
C25 B14 B17 B18 33.8(2) . . . . ?
C25 B14 B17 C17 95.4(3) . . . . ?
C25 B15 B16 B11 -99.4(3) . . . . ?
C25 B15 B16 B12 -61.8(3) . . . . ?
C25 B15 B16 B19 1.6(3) . . . . ?
C25 B15 B16 B20 38.9(2) . . . . ?
C25 B15 B20 B16 -135.1(3) . . . . ?
C25 B15 B20 B18 -33.7(2) . . . . ?
C25 B15 B20 B19 -97.0(3) . . . . ?
C25 B17 B18 B19 98.3(3) . . . . ?
C25 B17 B18 B20 34.7(2) . . . . ?
C25 B17 B18 C17 132.3(3) . . . . ?
C25 B17 C17 B12 64.3(3) . . . . ?
C25 B17 C17 B13 100.8(3) . . . . ?
C25 B17 C17 B18 -40.1(2) . . . . ?
C25 B17 C17 B19 -3.9(3) . . . . ?
C25 B17 C17 C18 -149.5(3) . . . . ?
C25 B18 B19 B12 61.5(3) . . . . ?
C25 B18 B19 B16 -1.5(3) . . . . ?
C25 B18 B19 B20 -39.3(2) . . . . ?
C25 B18 B19 C17 95.7(3) . . . . ?
C25 B18 B20 B15 33.9(2) . . . . ?
C25 B18 B20 B16 97.5(3) . . . . ?
C25 B18 B20 B19 135.3(3) . . . . ?
C25 B18 C17 B12 -64.6(3) . . . . ?
C25 B18 C17 B13 3.2(3) . . . . ?
C25 B18 C17 B17 40.6(2) . . . . ?
C25 B18 C17 B19 -101.4(3) . . . . ?
C25 B18 C17 C18 150.8(3) . . . . ?
C25 C26 C27 C28 -178.1(5) . . . . ?
C25 C26 C31 C30 177.5(4) . . . . ?
C26 C27 C28 C29 1.1(10) . . . . ?
C27 C26 C31 C30 -5.0(7) . . . . ?
C27 C28 C29 C30 -5.9(8) . . . . ?
C27 C28 C29 C32 177.7(5) . . . . ?
C28 C29 C30 C31 5.2(7) . . . . ?
C28 C29 C32 O7 -1.0(6) . . . . ?
C28 C29 C32 O8 178.3(4) . . . . ?
C29 C30 C31 C26 0.3(8) . . . . ?
C29 C32 O7 Co2 -170.5(2) . . . 4 ?
C30 C29 C32 O7 -177.3(4) . . . . ?
C30 C29 C32 O8 2.1(6) . . . . ?
C31 C26 C27 C28 4.4(8) . . . . ?
C32 C29 C30 C31 -178.5(4) . . . . ?
N3A C39A O11A Co2 176.1(7) . . . . ?
O11A C39A N3A C40A 0.1 . . . . ?
O11A C39A N3A C41A 180.0 . . . . ?
N3B C39B O11B Co2 -130.7(10) . . . . ?
O11B C39B N3B C40B 0.0 . . . . ?
O11B C39B N3B C41B 179.9 . . . . ?
O11C C39C N3C C40C 0.0 . . . . ?
O11C C39C N3C C41C 180.0 . . . . ?
N4A C42 O12A Co1 179.6(7) . . . . ?
O12A C42 N4A C43 -179.9 . . . . ?
O12A C42 N4A C44 0.0 . . . . ?
N4B C42B O12B Co1 -128.6(9) . . . . ?
O12B C42B N4B C43B -180.0 . . . . ?
O12B C42B N4B C44B 0.0 . . . . ?
N1 C33 O9 Co2 -173.3(3) . . . . ?
N2 C36 O10 Co1 -175.0(3) . . . . ?
O1 C8 O2 Co1 1.0(6) . . . . ?
O4 C16 O3 Co1 -5.9(6) . . . . ?
O6 C24 O5 Co2 -0.9(6) . . . . ?
O8 C32 O7 Co2 10.2(6) . . . 4 ?
O9 C33 N1 C34 -179.8(4) . . . . ?
O9 C33 N1 C35 5.9(7) . . . . ?
O10 C36 N2 C37 7.0(6) . . . . ?
O10 C36 N2 C38 -178.2(4) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with silicon oil'
_olex2_submission_original_sample_id Co1-3-26
_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 2.620
_oxdiff_exptl_absorpt_empirical_full_min 0.713
####################################################################### 
# 
# 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_2023acc0031_a1_100k
_database_code_depnum_ccdc_archive 'CCDC 2341767'
loop_
_audit_author_name
_audit_author_address
'Mark E Light'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2025-03-12 downloaded from the CCDC.
;
_audit_creation_date             2024-03-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
jginerplanas@icmab.es
light@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41.45 H62.05 B20 N3.15 Ni2 O14, 1.35(O)'
_chemical_formula_sum            'C41.45 H66.25 B20 N3.15 Ni2 O15.35'
_chemical_formula_weight         1187.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12H12B9N3O3Ni1
_chemical_oxdiff_usercomment     Ni10-519
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   22.2725(2)
_cell_length_b                   7.54680(10)
_cell_length_c                   37.2343(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.3850(10)
_cell_angle_gamma                90
_cell_volume                     5972.67(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35776
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.5500
_cell_measurement_theta_min      4.1620
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2463
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -3 0.0157
2 0 3 0.0157
0 -5 3 0.0848
0 5 -3 0.0848
-5 0 9 0.0304
-5 0 9 0.0095
-5 0 9 0.0134
-1 0 2 0.0116
1 0 -2 0.0116
-5 0 1 0.0120
5 0 -1 0.0120
-1 0 2 0.0134
1 0 -2 0.0134

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DMF and water  by slow evaporation'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_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
-1.9978 0.0002 -2.9999 0.0894 0.1875 0.0773
1.9978 -0.0002 2.9999 -0.0894 -0.1875 -0.0773
-0.0125 -4.9957 2.9843 0.1097 0.2388 -0.9935
0.0125 4.9957 -2.9843 -0.1097 -0.2388 0.9935
-4.9988 0.0004 8.9871 -0.3981 0.1980 -0.0331
-4.9988 0.0004 8.9871 -0.3981 0.1980 -0.0331
-4.9988 0.0004 8.9871 -0.3981 0.1980 -0.0331
-0.9998 0.0001 1.9973 -0.0872 0.0363 -0.0094
0.9998 -0.0001 -1.9973 0.0872 -0.0363 0.0094
-4.9968 0.0005 0.9934 -0.0968 0.3293 0.0767
4.9968 -0.0005 -0.9934 0.0968 -0.3293 -0.0767
-0.9998 0.0001 1.9973 -0.0872 0.0363 -0.0094
0.9998 -0.0001 -1.9973 0.0872 -0.0363 0.0094

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            103658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.841
_diffrn_reflns_theta_min         4.160
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  21.00   1.00    5.00    --   52.05 -99.00 150.00   26
  2  ω    -74.00 -24.00   1.00    5.00    --  -55.05  99.00-103.00   50
  3  ω   -136.00-111.00   1.00    5.00    --  -79.38 -99.00 150.00   25
  4  ω    -87.00 -62.00   1.00    5.00    --  -79.38  99.00-103.00   25
  5  ω     93.00 118.00   1.00    5.00    --   83.38  99.00-103.00   25
  6  ω     40.00  65.00   1.00    5.00    --   83.38 -99.00 150.00   25
  7  ω    -32.00  -5.00   1.00    5.00    --    4.00 109.00-107.27   27
  8  ω    -19.00   6.00   1.00    5.00    --   12.00 101.00-179.09   25
  9  ω     16.00  41.00   1.00    5.00    --   40.00  89.00-134.64   25
 10  ω    -82.00 -40.00   1.00    5.00    --  -55.05 -77.00 -60.00   42
 11  ω     44.00  73.00   1.00    5.00    --   56.00  70.00 -97.26   29
 12  ω     46.00  72.00   1.00    5.00    --   60.00  72.00-126.98   26
 13  ω    -91.00 -55.00   1.00    5.00    --  -64.00 -69.00-130.35   36
 14  ω   -128.00 -98.00   1.00    5.00    --  -64.00 -69.00-130.35   30
 15  ω    -80.00 -55.00   1.00    5.00    --  -68.00 -77.00 -91.34   25
 16  ω    -87.00 -61.00   1.00    5.00    --  -72.00 -65.00-122.95   26
 17  ω    -90.00 -65.00   1.00    5.00    --  -76.00 -61.00-155.93   25
 18  ω    -88.00 -63.00   1.00    5.00    --  -79.38 -77.00-150.00   25
 19  ω    -97.00 -68.00   1.00    5.00    --  -80.00 -66.00 171.13   29
 20  ω     97.00 123.00   1.00    5.00    --   83.38  57.00-120.00   26
 21  ω     12.00  44.00   1.00    5.00    --   83.38 -37.00 -30.00   32
 22  ω     16.00  44.00   1.00    5.00    --   83.38 -37.00-150.00   28
 23  ω     12.00  43.00   1.00    5.00    --   83.38 -37.00 150.00   31
 24  ω     75.00 101.00   1.00    5.00    --   83.38  77.00-120.00   26
 25  ω     15.00  43.00   1.00    5.00    --   83.38 -37.00  30.00   28
 26  ω     68.00  94.00   1.00    5.00    --   83.38  77.00 -60.00   26
 27  ω     13.00  44.00   1.00    5.00    --   83.38 -37.00-180.00   31
 28  ω   -130.00-104.00   1.00    5.00    --  -88.00 -79.00 -44.16   26
 29  ω   -155.00 -87.00   1.00    5.00    --  -88.00 -58.00 134.89   68
 30  ω   -109.00 -76.00   1.00    5.00    --  -88.00 -66.00-103.84   33
 31  ω   -137.00 -82.00   1.00    5.00    --  -88.00 -48.00-175.33   55
 32  ω   -149.00 -92.00   1.00    5.00    --  -88.00-103.00-173.80   57
 33  ω    -99.00 -70.00   1.00    5.00    --  -88.00 -78.00-153.50   29
 34  ω   -127.00-101.00   1.00    5.00    --  -88.00 -67.00 -78.80   26
 35  ω   -153.00-127.00   1.00    5.00    --  -88.00 -66.00-103.84   26
 36  ω   -104.00 -78.00   1.00    5.00    --  -88.00 -63.00-112.36   26
 37  ω   -151.00 -80.00   1.00    5.00    --  -88.00 -71.00 -82.56   71
 38  ω   -110.00 -84.00   1.00    5.00    --  -88.00 -81.00-139.96   26
 39  ω   -114.00 -72.00   1.00    5.00    --  -88.00 -77.00 173.01   42
 40  ω    -96.00 -70.00   1.00    5.00    --  -88.00 -78.00 -69.57   26
 41  ω   -106.00 -78.00   1.00    5.00    --  -88.00 -81.00-106.73   28
 42  ω   -101.00 -71.00   1.00    5.00    --  -88.00 -77.00-173.10   30
 43  ω   -110.00 -78.00   1.00    5.00    --  -88.00 -86.00 -89.05   32
 44  ω     38.00  80.00   1.00    5.00    --   92.00  11.00 125.94   42
 45  ω     51.00 125.00   1.00    5.00    --   92.00  -2.00 -77.35   74
 46  ω     87.00 113.00   1.00    5.00    --   92.00  -1.00-165.99   26
 47  ω     65.00 120.00   1.00    5.00    --   92.00  15.00 -14.17   55
 48  ω    129.00 159.00   1.00    5.00    --   92.00  11.00   7.53   30
 49  ω     77.00 155.00   1.00    5.00    --   92.00  23.00 153.95   78
 50  ω     29.00  63.00   1.00    5.00    --   92.00 -73.00 -55.47   34
 51  ω     67.00 106.00   1.00    5.00    --   92.00 -91.00  86.72   39
 52  ω     31.00 110.00   1.00    5.00    --   92.00 -78.00 159.48   79
 53  ω     31.00  61.00   1.00    5.00    --   92.00 -91.00  86.72   30
 54  ω     71.00 105.00   1.00    5.00    --   92.00 -95.00 142.79   34
 55  ω     41.00  66.00   1.00    5.00    --   92.00 -95.00 142.79   25
 56  ω     32.00 108.00   1.00    5.00    --   92.00 -81.00 -27.59   76
 57  ω     52.00 161.00   1.00    5.00    --   92.00  15.00-102.82  109
 58  ω    102.00 158.00   1.00    5.00    --   92.00  11.00 125.94   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0118696000
_diffrn_orient_matrix_UB_12      -0.0445071000
_diffrn_orient_matrix_UB_13      -0.0376955000
_diffrn_orient_matrix_UB_21      -0.0691845000
_diffrn_orient_matrix_UB_22      -0.0574593000
_diffrn_orient_matrix_UB_23      -0.0164430000
_diffrn_orient_matrix_UB_31      -0.0180597000
_diffrn_orient_matrix_UB_32      0.1907124000
_diffrn_orient_matrix_UB_33      -0.0137406000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9651
_reflns_number_total             11918
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.107a 64-bit (release 07-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         11918
_refine_ls_number_restraints     397
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1279P)²+18.1910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2366
_refine_special_details          
'The Ni is 6 coordinate with 2 of the sites being occupied by carboxylate oxygens from the 2 ligands, 2 from bridging waters (hydrogens clearly visible in the difference map). The remaining 2 sites are occupied by a disordered combination of coordinated DMF and a coordinated water hydrogen bonded to a non-coordinated water. The DMF molecules were refined as rigid bodies with thermal parameter restraints, the occupancies of the DMF/2(H2O) parts were refined and then fixed at their final values. It was not possible to refine the water hydrogens atoms, and these were omitted form the refinement, but included in the formula.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Ni2-O12A
 2 with sigma of 0.02
 Ni2-O7W
 2 with sigma of 0.02
 H40A-H44B
 -2 with sigma of 0.02
 N2-C36 \\sim N2-C37
 with sigma of 0.02
 N3-C39 \\sim N3-C40
 with sigma of 0.02
 N4A-C43A \\sim N4A-C42A
 with sigma of 0.02
 N4B-C43B \\sim N4B-C42B
 with sigma of 0.02
 Ni2-O9 \\sim Ni2-O3W
 with sigma of 0.02
 C35-O9 \\sim C35-O3W
 with sigma of 0.02
 N1-C33 \\sim N1-C34
 with sigma of 0.02
3. Restrained planarity
 C39, C40, C41, N3, O11
 with sigma of 0.1
 C42A, C43A, C44A, N4A, O12A
 with sigma of 0.1
 C42B, C43B, C44B, N4B
 with sigma of 0.1
 C36, C37, C38, N2, O10
 with sigma of 0.1
 C33, C34, C35, N1, O9
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C39 \\sim C40 \\sim C41 \\sim N3 \\sim O11: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O11: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within
2A
C42A \\sim C42B \\sim C43A \\sim C43B \\sim C44A \\sim C44B \\sim N4A \\sim N4B
\\sim O7W \\sim O8W \\sim O12A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.014 within 2A
C36 \\sim C37 \\sim C38 \\sim N2 \\sim O5W \\sim O6W \\sim O10: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C33 \\sim C34 \\sim C35 \\sim N1 \\sim O9: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(O10W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O9W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O12A) = Uanis(O7W)
Uanis(O9) = Uanis(O3W)
5. Rigid body (RIGU) restrains
 C39, C40, C41, N3, O11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C42A, C42B, C43A, C43B, C44A, C44B, N4A, N4B, O7W, O8W, O12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.007
 C36, C37, C38, N2, O5W, O6W, O10
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C33, C34, C35, N1, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3W, O4W, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C35(0.7) H35(0.7) C33(0.7) H33A(0.7) H33B(0.7) H33C(0.7) C34(0.7)
 H34A(0.7) H34B(0.7) H34C(0.7) N1(0.7) O9(0.7) C38(0.7) H38(0.7) C36(0.7)
 H36A(0.7) H36B(0.7) H36C(0.7) C37(0.7) H37A(0.7) H37B(0.7) H37C(0.7) N2(0.7)
 O10(0.7) C44A(0.5) H44A(0.5) C42A(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C43A(0.5)
 H43A(0.5) H43B(0.5) H43C(0.5) N4A(0.5) O12A(0.75) C44B(0.25) H44B(0.25)
 C42B(0.25) H42D(0.25) H42E(0.25) H42F(0.25) C43B(0.25) H43D(0.25) H43E(0.25)
 H43F(0.25) N4B(0.25) O3W(0.3) O4W(0.3) O5W(0.3) O6W(0.3) O7W(0.25) O8W(0.25)
 O9W(0.25) O10W(0.25)
7.a Free rotating group:
 C35(C33,C34,N1,O9), C38(C36,C37,N2,O10), C41(C39,C40,N3,O11), C44A(C42A,C43A,
 N4A,O12A), C44B(C42B,C43B,N4B)
7.b Secondary CH2 refined with riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
7.c Me refined with riding coordinates:
 C42A(H42A,H42B,H42C), C43A(H43A,H43B,H43C), C42B(H42D,H42E,H42F), C43B(H43D,
 H43E,H43F)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C6(H6A), C7(H7A), C11(H11A), C12(H12A), C14(H14A),
 C15(H15A), C19(H19A), C20(H20A), C22(H22), C23(H23), C27(H27), C28(H28),
 C30(H30), C31(H31), C35(H35), C38(H38), C41(H41), C44A(H44A), C44B(H44B)
7.e Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
7.f Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10), B11(H11), B12(H12), B13(H13), B14(H14), B15(H15), B16(H16), B17(H17),
  B18(H18), B19(H19), B20(H20)
;
_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
B1 B 0.54322(17) 0.0632(5) 0.71944(10) 0.0211(7) Uani 1 1 d . . . . .
H1 H 0.571357 0.065062 0.699044 0.025 Uiso 1 1 calc R U . . .
B2 B 0.47086(17) -0.0547(5) 0.71011(11) 0.0211(7) Uani 1 1 d . . . . .
H2 H 0.451376 -0.131242 0.683385 0.025 Uiso 1 1 calc R U . . .
B3 B 0.42080(16) 0.0617(5) 0.73121(10) 0.0183(7) Uani 1 1 d . . . . .
H3 H 0.368435 0.061712 0.718510 0.022 Uiso 1 1 calc R U . . .
B4 B 0.46192(17) 0.2518(5) 0.75351(10) 0.0180(7) Uani 1 1 d . . . . .
H4 H 0.436945 0.378261 0.755750 0.022 Uiso 1 1 calc R U . . .
B5 B 0.46218(17) -0.1286(5) 0.75373(11) 0.0233(8) Uani 1 1 d . . . . .
H5 H 0.437334 -0.254952 0.756230 0.028 Uiso 1 1 calc R U . . .
B6 B 0.03974(19) 1.0736(6) 0.28806(12) 0.0279(9) Uani 1 1 d . . . . .
H6 H 0.066393 1.150779 0.313522 0.033 Uiso 1 1 calc R U . . .
B7 B 0.07931(17) 0.9572(6) 0.26036(11) 0.0225(8) Uani 1 1 d . . . . .
H7 H 0.131860 0.957421 0.267539 0.027 Uiso 1 1 calc R U . . .
B8 B 0.03421(17) 0.7677(5) 0.24218(11) 0.0214(8) Uani 1 1 d . . . . .
H8 H 0.056834 0.641265 0.237215 0.026 Uiso 1 1 calc R U . . .
B9 B 0.03029(18) 0.9551(6) 0.21328(11) 0.0274(9) Uani 1 1 d . . . . .
H9 H 0.049768 0.952969 0.188820 0.033 Uiso 1 1 calc R U . . .
B10 B -0.0337(2) 1.1455(6) 0.25835(14) 0.0350(10) Uani 1 1 d . . . . .
H10 H -0.055854 1.271480 0.263988 0.042 Uiso 1 1 calc R U . . .
B11 B 0.2013(2) 0.6282(6) 0.23526(12) 0.0267(8) Uani 1 1 d . . . . .
H11 H 0.170269 0.747901 0.231035 0.032 Uiso 1 1 calc R U . . .
B12 B 0.18441(17) 0.4317(5) 0.25679(10) 0.0202(7) Uani 1 1 d . . . . .
H12 H 0.142410 0.420836 0.267310 0.024 Uiso 1 1 calc R U . . .
B13 B 0.17770(18) 0.4330(6) 0.20815(11) 0.0237(8) Uani 1 1 d . . . . .
H13 H 0.131233 0.422675 0.185818 0.028 Uiso 1 1 calc R U . . .
B14 B 0.24003(18) 0.5651(5) 0.20193(11) 0.0233(8) Uani 1 1 d . . . . .
H14 H 0.234469 0.641721 0.175369 0.028 Uiso 1 1 calc R U . . .
B15 B 0.2851(2) 0.6464(6) 0.24696(11) 0.0260(8) Uani 1 1 d . . . . .
H15 H 0.309331 0.778175 0.250635 0.031 Uiso 1 1 calc R U . . .
B16 B 0.25035(19) 0.5627(5) 0.28056(11) 0.0232(8) Uani 1 1 d . . . . .
H16 H 0.251700 0.637854 0.306720 0.028 Uiso 1 1 calc R U . . .
B17 B 0.21205(18) 0.2496(5) 0.23649(10) 0.0197(7) Uani 1 1 d . . . . .
H17 H 0.188116 0.117495 0.233172 0.024 Uiso 1 1 calc R U . . .
B18 B 0.31892(18) 0.4603(6) 0.27473(11) 0.0221(8) Uani 1 1 d . . . . .
H18 H 0.365491 0.467639 0.297049 0.027 Uiso 1 1 calc R U . . .
B19 B 0.31264(17) 0.4634(5) 0.22654(10) 0.0197(7) Uani 1 1 d . . . . .
H19 H 0.354859 0.473707 0.216208 0.024 Uiso 1 1 calc R U . . .
B20 B 0.29517(18) 0.2688(5) 0.24749(10) 0.0203(7) Uani 1 1 d . . . . .
H20 H 0.326115 0.148962 0.251378 0.024 Uiso 1 1 calc R U . . .
C1 C 0.37405(17) 0.5353(5) 0.56939(10) 0.0264(8) Uani 1 1 d . . . . .
C2 C 0.39886(16) 0.4526(5) 0.60788(9) 0.0250(7) Uani 1 1 d . . . . .
C3 C 0.45322(18) 0.5138(5) 0.63457(10) 0.0286(8) Uani 1 1 d . . . . .
H3A H 0.474450 0.615135 0.629285 0.034 Uiso 1 1 calc R U . . .
C4 C 0.47634(17) 0.4271(5) 0.66882(10) 0.0266(8) Uani 1 1 d . . . . .
H4A H 0.513302 0.470004 0.686828 0.032 Uiso 1 1 calc R U . . .
C5 C 0.44628(15) 0.2789(5) 0.67708(9) 0.0198(7) Uani 1 1 d . . . . .
C6 C 0.39034(18) 0.2233(6) 0.65084(10) 0.0311(8) Uani 1 1 d . . . . .
H6A H 0.367959 0.125027 0.656397 0.037 Uiso 1 1 calc R U . . .
C7 C 0.36756(18) 0.3104(6) 0.61696(10) 0.0322(9) Uani 1 1 d . . . . .
H7A H 0.329393 0.271353 0.599475 0.039 Uiso 1 1 calc R U . . .
C8 C 0.47212(14) 0.1733(4) 0.71207(8) 0.0168(6) Uani 1 1 d . . . . .
C9 C 0.17185(18) 0.4837(5) 0.42394(10) 0.0277(8) Uani 1 1 d . . . . .
C10 C 0.13793(17) 0.5684(5) 0.38666(9) 0.0256(7) Uani 1 1 d . . . . .
C11 C 0.08000(19) 0.5067(5) 0.36474(11) 0.0335(9) Uani 1 1 d . . . . .
H11A H 0.061972 0.404946 0.372440 0.040 Uiso 1 1 calc R U . . .
C12 C 0.04820(18) 0.5927(5) 0.33163(10) 0.0320(8) Uani 1 1 d . . . . .
H12A H 0.008574 0.548592 0.316840 0.038 Uiso 1 1 calc R U . . .
C13 C 0.07292(16) 0.7407(5) 0.31978(9) 0.0224(7) Uani 1 1 d . . . . .
C14 C 0.13345(19) 0.7942(6) 0.34070(11) 0.0374(10) Uani 1 1 d . . . . .
H14A H 0.152987 0.890423 0.332083 0.045 Uiso 1 1 calc R U . . .
C15 C 0.16502(19) 0.7088(6) 0.37369(11) 0.0392(10) Uani 1 1 d . . . . .
H15A H 0.205960 0.747292 0.387629 0.047 Uiso 1 1 calc R U . . .
C16 C 0.03771(14) 0.8453(5) 0.28625(8) 0.0190(6) Uani 1 1 d . . . . .
C17 C 0.30054(18) -0.0210(5) 0.42232(10) 0.0279(8) Uani 1 1 d . . . . .
C18 C 0.28632(17) 0.0584(5) 0.38348(9) 0.0255(7) Uani 1 1 d . . . . .
C19 C 0.24269(18) 0.1946(6) 0.37308(10) 0.0305(8) Uani 1 1 d . . . . .
H19A H 0.220134 0.230277 0.389857 0.037 Uiso 1 1 calc R U . . .
C20 C 0.23144(18) 0.2792(5) 0.33889(10) 0.0276(8) Uani 1 1 d . . . . .
H20A H 0.201142 0.371601 0.332297 0.033 Uiso 1 1 calc R U . . .
C21 C 0.26438(15) 0.2298(5) 0.31386(9) 0.0204(7) Uani 1 1 d . . . . .
C22 C 0.30540(18) 0.0870(5) 0.32342(10) 0.0280(8) Uani 1 1 d . . . . .
H22 H 0.326564 0.047546 0.306203 0.034 Uiso 1 1 calc R U . . .
C23 C 0.31601(19) 0.0010(5) 0.35773(10) 0.0301(8) Uani 1 1 d . . . . .
H23 H 0.343745 -0.097603 0.363591 0.036 Uiso 1 1 calc R U . . .
C24 C 0.25614(14) 0.3356(4) 0.27831(8) 0.0173(6) Uani 1 1 d . . . . .
C25 C 0.24687(14) 0.3378(4) 0.20524(8) 0.0181(6) Uani 1 1 d . . . . .
C26 C 0.24640(16) 0.2341(5) 0.17035(9) 0.0226(7) Uani 1 1 d . . . . .
C27 C 0.21230(19) 0.0820(5) 0.16009(10) 0.0317(8) Uani 1 1 d . . . . .
H27 H 0.189372 0.035620 0.175780 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2107(2) -0.0062(5) 0.12686(11) 0.0339(9) Uani 1 1 d . . . . .
H28 H 0.186338 -0.111057 0.120049 0.041 Uiso 1 1 calc R U . . .
C29 C 0.24404(17) 0.0569(5) 0.10389(9) 0.0255(7) Uani 1 1 d . . . . .
C30 C 0.2813(3) 0.2033(7) 0.11524(12) 0.0514(14) Uani 1 1 d . . . . .
H30 H 0.306716 0.243955 0.100470 0.062 Uiso 1 1 calc R U . . .
C31 C 0.2825(3) 0.2928(7) 0.14794(13) 0.0524(14) Uani 1 1 d . . . . .
H31 H 0.308143 0.395033 0.155138 0.063 Uiso 1 1 calc R U . . .
C32 C 0.24172(17) -0.0315(5) 0.06719(10) 0.0267(8) Uani 1 1 d . . . . .
C35 C 0.40386(18) 0.0688(8) 0.54717(15) 0.0449(15) Uani 0.7 1 d G U P A 1
H35 H 0.386984 -0.005110 0.562424 0.054 Uiso 0.7 1 calc R U P A 1
C33 C 0.5027(3) 0.0683(11) 0.59926(14) 0.079(3) Uani 0.7 1 d DG U P A 1
H33A H 0.515640 0.173495 0.615100 0.118 Uiso 0.7 1 calc R U P A 1
H33B H 0.540058 0.004683 0.597503 0.118 Uiso 0.7 1 calc R U P A 1
H33C H 0.477821 -0.009587 0.610394 0.118 Uiso 0.7 1 calc R U P A 1
C34 C 0.4942(3) 0.2352(16) 0.5402(2) 0.129(6) Uani 0.7 1 d DG U P A 1
H34A H 0.522040 0.164040 0.530024 0.193 Uiso 0.7 1 calc R U P A 1
H34B H 0.518658 0.327884 0.556637 0.193 Uiso 0.7 1 calc R U P A 1
H34C H 0.461499 0.290100 0.519514 0.193 Uiso 0.7 1 calc R U P A 1
N1 N 0.46482(17) 0.1219(7) 0.56184(12) 0.0649(18) Uani 0.7 1 d DG U P A 1
O9 O 0.3690(2) 0.1082(13) 0.51601(19) 0.0362(9) Uani 0.7 1 d DG U P A 1
C38 C 0.3493(2) 0.4470(8) 0.44432(15) 0.0449(12) Uani 0.7 1 d G U P B 1
H38 H 0.315807 0.516715 0.429063 0.054 Uiso 0.7 1 calc R U P B 1
C36 C 0.3941(3) 0.4502(10) 0.39138(13) 0.0625(18) Uani 0.7 1 d DG U P B 1
H36A H 0.353000 0.501915 0.378385 0.094 Uiso 0.7 1 calc R U P B 1
H36B H 0.401186 0.345849 0.377507 0.094 Uiso 0.7 1 calc R U P B 1
H36C H 0.427175 0.537899 0.392735 0.094 Uiso 0.7 1 calc R U P B 1
C37 C 0.4484(3) 0.2915(14) 0.4508(2) 0.100(3) Uani 0.7 1 d DG U P B 1
H37A H 0.478200 0.366708 0.469247 0.150 Uiso 0.7 1 calc R U P B 1
H37B H 0.469592 0.238455 0.433835 0.150 Uiso 0.7 1 calc R U P B 1
H37C H 0.433094 0.197478 0.463976 0.150 Uiso 0.7 1 calc R U P B 1
N2 N 0.39560(19) 0.3983(6) 0.42914(11) 0.0585(13) Uani 0.7 1 d DG U P B 1
O10 O 0.3472(4) 0.4087(12) 0.47581(18) 0.0364(18) Uani 0.7 1 d G U P B 1
C41 C 0.19241(18) 0.5603(6) 0.54338(9) 0.088(2) Uani 1 1 d G U . C 1
H41 H 0.221966 0.483521 0.559804 0.105 Uiso 1 1 calc R U . C 1
C39 C 0.1326(4) 0.5493(12) 0.58918(16) 0.134(4) Uani 1 1 d DG U . C 1
H39A H 0.124944 0.651315 0.603512 0.201 Uiso 1 1 calc R U . C 1
H39B H 0.170403 0.486527 0.604001 0.201 Uiso 1 1 calc R U . C 1
H39C H 0.096407 0.469056 0.583671 0.201 Uiso 1 1 calc R U . C 1
C40 C 0.0941(4) 0.7280(18) 0.5306(3) 0.240(9) Uani 1 1 d DG U . C 1
H40A H 0.093722 0.716167 0.504294 0.361 Uiso 1 1 calc R U . C 1
H40B H 0.103954 0.850772 0.538817 0.361 Uiso 1 1 calc R U . C 1
H40C H 0.052679 0.696252 0.532764 0.361 Uiso 1 1 calc R U . C 1
N3 N 0.1416(2) 0.6104(8) 0.55411(12) 0.130(3) Uani 1 1 d DG U . C 1
O11 O 0.20329(13) 0.6059(4) 0.51433(8) 0.0388(7) Uani 1 1 d G U . C 1
C44A C 0.1451(2) -0.0860(8) 0.44749(15) 0.0548(19) Uani 0.5 1 d G U P A 1
H44A H 0.158166 -0.137701 0.427774 0.066 Uiso 0.5 1 calc R U P A 1
C42A C 0.0609(3) 0.0537(16) 0.4673(2) 0.126(5) Uani 0.5 1 d DG U P A 1
H42A H 0.016800 0.087697 0.456018 0.190 Uiso 0.5 1 calc R U P A 1
H42B H 0.064094 -0.031237 0.487651 0.190 Uiso 0.5 1 calc R U P A 1
H42C H 0.085911 0.159240 0.477348 0.190 Uiso 0.5 1 calc R U P A 1
C43A C 0.0416(3) -0.0426(13) 0.40087(19) 0.063(3) Uani 0.5 1 d DG U P A 1
H43A H 0.000544 0.006696 0.400196 0.094 Uiso 0.5 1 calc R U P A 1
H43B H 0.058510 0.022834 0.383323 0.094 Uiso 0.5 1 calc R U P A 1
H43C H 0.036672 -0.167756 0.393549 0.094 Uiso 0.5 1 calc R U P A 1
N4A N 0.0845(2) -0.0272(10) 0.43872(16) 0.091(3) Uani 0.5 1 d DG U P A 1
O12A O 0.1842(2) -0.0779(9) 0.47860(18) 0.0337(14) Uani 0.75 1 d DG U P A .
C44B C 0.1341(8) -0.132(3) 0.4690(4) 0.071(3) Uani 0.25 1 d G U P A 2
H44B H 0.124920 -0.207468 0.487211 0.085 Uiso 0.25 1 calc R U P A 2
C42B C 0.0885(9) 0.008(2) 0.4076(4) 0.071(4) Uani 0.25 1 d DG U P A 2
H42D H 0.048994 0.004468 0.387048 0.107 Uiso 0.25 1 calc R U P A 2
H42E H 0.095967 0.128278 0.417771 0.107 Uiso 0.25 1 calc R U P A 2
H42F H 0.123301 -0.027976 0.398145 0.107 Uiso 0.25 1 calc R U P A 2
C43B C 0.0266(7) -0.212(3) 0.4316(6) 0.091(5) Uani 0.25 1 d DG U P A 2
H43D H -0.003096 -0.180590 0.407167 0.137 Uiso 0.25 1 calc R U P A 2
H43E H 0.035509 -0.339694 0.432003 0.137 Uiso 0.25 1 calc R U P A 2
H43F H 0.008089 -0.183751 0.451664 0.137 Uiso 0.25 1 calc R U P A 2
N4B N 0.0846(6) -0.1136(18) 0.4373(3) 0.052(3) Uani 0.25 1 d DG U P A 2
Ni1 Ni 0.27540(3) 0.50869(9) 0.49531(2) 0.02647(19) Uani 1 1 d . . . . .
Ni2 Ni 0.27654(3) 0.00987(9) 0.49657(2) 0.02697(19) Uani 1 1 d D . . . .
O1 O 0.32586(13) 0.4603(4) 0.54824(7) 0.0338(6) Uani 1 1 d . . . . .
O1W O 0.31688(12) 0.7592(4) 0.49614(7) 0.0284(6) Uani 1 1 d . . . . .
H1WA H 0.354545 0.757764 0.518509 0.043 Uiso 1 1 calc R U . . .
H1WB H 0.332897 0.760222 0.474040 0.043 Uiso 1 1 calc R U . . .
O2 O 0.40062(13) 0.6678(4) 0.56098(7) 0.0338(6) Uani 1 1 d . . . . .
O2W O 0.23542(12) 0.2585(3) 0.49577(7) 0.0279(6) Uani 1 1 d . . . . .
H2WA H 0.219435 0.259397 0.517882 0.042 Uiso 1 1 calc R U . . .
H2WB H 0.197716 0.256921 0.473418 0.042 Uiso 1 1 calc R U . . .
O3 O 0.22242(12) 0.5577(4) 0.44238(7) 0.0320(6) Uani 1 1 d . . . . .
O3W O 0.3666(6) 0.092(3) 0.5149(5) 0.0362(9) Uani 0.3 1 d D . P A 2
O4 O 0.14863(12) 0.3487(4) 0.43393(7) 0.0330(6) Uani 1 1 d . . . . .
O4W O 0.4419(7) 0.0014(17) 0.5855(4) 0.067(4) Uani 0.3 1 d . . P D 2
O5 O 0.27343(14) 0.0553(4) 0.44342(7) 0.0346(6) Uani 1 1 d . . . . .
O5W O 0.3478(10) 0.434(3) 0.4756(5) 0.029(3) Uani 0.3 1 d . U P B 2
O6 O 0.33639(13) -0.1512(4) 0.43122(7) 0.0351(6) Uani 1 1 d . . . . .
O6W O 0.3485(6) 0.5138(17) 0.4047(3) 0.0540(18) Uani 0.3 1 d . U P E 2
O7 O 0.27619(13) 0.0371(4) 0.04940(7) 0.0318(6) Uani 1 1 d . . . . .
O7W O 0.1890(8) -0.109(4) 0.4741(7) 0.0337(14) Uani 0.25 1 d D U P A 3
O8 O 0.20755(13) -0.1637(4) 0.05693(7) 0.0336(6) Uani 1 1 d . . . . .
O8W O 0.0611(7) 0.791(3) 0.4620(4) 0.095(8) Uani 0.25 1 d . . P F 3
O9W O 0.0405(6) 0.344(2) 0.4571(5) 0.068(5) Uani 0.25 1 d . U P . .
O10W O 0.0757(6) 0.180(3) 0.5288(6) 0.082(5) Uani 0.25 1 d . U P . .


_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
B1 H1 1.1200 . ?
B1 B2 1.782(5) . ?
B1 B3 1.771(5) 2_656 ?
B1 B4 1.767(5) 2_656 ?
B1 B5 1.783(6) 2_656 ?
B1 C8 1.736(5) . ?
B2 H2 1.1200 . ?
B2 B3 1.776(5) . ?
B2 B5 1.782(6) . ?
B2 B5 1.775(5) 2_656 ?
B2 C8 1.722(5) . ?
B3 H3 1.1200 . ?
B3 B4 1.770(5) . ?
B3 B5 1.776(5) . ?
B3 C8 1.735(5) . ?
B4 B4 1.792(7) 2_656 ?
B4 H4 1.1200 . ?
B4 C8 1.730(5) . ?
B4 C8 1.740(5) 2_656 ?
B5 B5 1.787(8) 2_656 ?
B5 H5 1.1200 . ?
B6 H6 1.1200 . ?
B6 B7 1.776(6) . ?
B6 B9 1.785(6) 2 ?
B6 B10 1.764(6) . ?
B6 B10 1.778(7) 2 ?
B6 C16 1.724(5) . ?
B7 H7 1.1200 . ?
B7 B8 1.762(6) . ?
B7 B9 1.767(5) . ?
B7 B10 1.765(6) 2 ?
B7 C16 1.742(5) . ?
B8 B8 1.787(8) 2 ?
B8 H8 1.1200 . ?
B8 B9 1.763(6) . ?
B8 C16 1.737(5) 2 ?
B8 C16 1.722(5) . ?
B9 H9 1.1200 . ?
B9 B10 1.771(7) 2 ?
B9 C16 1.731(5) 2 ?
B10 B10 1.788(10) 2 ?
B10 H10 1.1200 . ?
B11 H11 1.1200 . ?
B11 B12 1.778(6) . ?
B11 B13 1.774(6) . ?
B11 B14 1.775(5) . ?
B11 B15 1.791(6) . ?
B11 B16 1.784(6) . ?
B12 H12 1.1200 . ?
B12 B13 1.772(5) . ?
B12 B16 1.772(5) . ?
B12 B17 1.766(5) . ?
B12 C24 1.719(5) . ?
B13 H13 1.1200 . ?
B13 B14 1.779(5) . ?
B13 B17 1.770(6) . ?
B13 C25 1.732(5) . ?
B14 H14 1.1200 . ?
B14 B15 1.786(6) . ?
B14 B19 1.777(5) . ?
B14 C25 1.723(5) . ?
B15 H15 1.1200 . ?
B15 B16 1.773(5) . ?
B15 B18 1.772(6) . ?
B15 B19 1.771(6) . ?
B16 H16 1.1200 . ?
B16 B18 1.782(5) . ?
B16 C24 1.722(5) . ?
B17 H17 1.1200 . ?
B17 B20 1.778(5) . ?
B17 C24 1.702(5) . ?
B17 C25 1.714(5) . ?
B18 H18 1.1200 . ?
B18 B19 1.758(5) . ?
B18 B20 1.754(6) . ?
B18 C24 1.724(5) . ?
B19 H19 1.1200 . ?
B19 B20 1.760(5) . ?
B19 C25 1.726(5) . ?
B20 H20 1.1200 . ?
B20 C24 1.710(5) . ?
B20 C25 1.700(5) . ?
C1 C2 1.509(5) . ?
C1 O1 1.260(5) . ?
C1 O2 1.248(5) . ?
C2 C3 1.396(5) . ?
C2 C7 1.376(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.388(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.384(5) . ?
C5 C6 1.399(5) . ?
C5 C8 1.488(4) . ?
C6 H6A 0.9500 . ?
C6 C7 1.378(5) . ?
C7 H7A 0.9500 . ?
C9 C10 1.510(5) . ?
C9 O3 1.261(5) . ?
C9 O4 1.249(5) . ?
C10 C11 1.385(5) . ?
C10 C15 1.376(6) . ?
C11 H11A 0.9500 . ?
C11 C12 1.386(5) . ?
C12 H12A 0.9500 . ?
C12 C13 1.375(5) . ?
C13 C14 1.400(5) . ?
C13 C16 1.487(4) . ?
C14 H14A 0.9500 . ?
C14 C15 1.380(6) . ?
C15 H15A 0.9500 . ?
C17 C18 1.509(5) . ?
C17 O5 1.264(5) . ?
C17 O6 1.246(5) . ?
C18 C19 1.388(5) . ?
C18 C23 1.387(5) . ?
C19 H19A 0.9500 . ?
C19 C20 1.379(5) . ?
C20 H20A 0.9500 . ?
C20 C21 1.398(5) . ?
C21 C22 1.388(5) . ?
C21 C24 1.510(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(5) . ?
C23 H23 0.9500 . ?
C25 C26 1.514(4) . ?
C26 C27 1.367(5) . ?
C26 C31 1.392(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(5) . ?
C29 C30 1.371(6) . ?
C29 C32 1.508(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(6) . ?
C31 H31 0.9500 . ?
C32 O7 1.265(5) . ?
C32 O8 1.244(5) . ?
C35 H35 0.9500 . ?
C35 N1 1.3636 . ?
C35 O9 1.2242 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 N1 1.4540 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 N1 1.4557 . ?
O9 Ni2 2.104(5) . ?
C38 H38 0.9500 . ?
C38 N2 1.3662 . ?
C38 O10 1.2222 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 N2 1.4503 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 N2 1.4555 . ?
O10 Ni1 2.085(6) . ?
C41 H41 0.9500 . ?
C41 N3 1.3616 . ?
C41 O11 1.2262 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 N3 1.4538 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 N3 1.4563 . ?
O11 Ni1 2.073(3) . ?
C44A H44A 0.9500 . ?
C44A N4A 1.3647 . ?
C44A O12A 1.2245 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42A N4A 1.4536 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C43A N4A 1.4524 . ?
O12A C44B 1.142(18) . ?
O12A Ni2 2.073(5) . ?
C44B H44B 0.9500 . ?
C44B N4B 1.3624 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C42B N4B 1.4559 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C43B N4B 1.4522 . ?
Ni1 O1 1.989(3) . ?
Ni1 O1W 2.100(3) . ?
Ni1 O2W 2.090(3) . ?
Ni1 O3 2.006(2) . ?
Ni1 O5W 2.040(16) . ?
Ni2 O1W 2.096(3) 1_545 ?
Ni2 O2W 2.084(3) . ?
Ni2 O3W 2.014(12) . ?
Ni2 O5 1.989(3) . ?
Ni2 O7 2.001(3) 4_556 ?
Ni2 O7W 2.080(17) . ?
O1W H1WA 0.9900 . ?
O1W H1WB 0.9900 . ?
O2W H2WA 0.9900 . ?
O2W H2WB 0.9900 . ?

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
B2 B1 H1 122.1 . . ?
B2 B1 B5 59.7(2) . 2_656 ?
B3 B1 H1 122.1 2_656 . ?
B3 B1 B2 107.6(3) 2_656 . ?
B3 B1 B5 59.9(2) 2_656 2_656 ?
B4 B1 H1 121.4 2_656 . ?
B4 B1 B2 107.7(3) 2_656 . ?
B4 B1 B3 60.0(2) 2_656 2_656 ?
B4 B1 B5 107.9(3) 2_656 2_656 ?
B5 B1 H1 122.3 2_656 . ?
C8 B1 H1 123.7 . . ?
C8 B1 B2 58.6(2) . . ?
C8 B1 B3 106.0(2) . 2_656 ?
C8 B1 B4 59.6(2) . 2_656 ?
C8 B1 B5 105.4(3) . 2_656 ?
B1 B2 H2 121.2 . . ?
B3 B2 B1 108.5(3) . . ?
B3 B2 H2 121.4 . . ?
B3 B2 B5 59.9(2) . . ?
B5 B2 B1 60.2(2) 2_656 . ?
B5 B2 B1 108.5(3) . . ?
B5 B2 H2 121.8 2_656 . ?
B5 B2 H2 122.0 . . ?
B5 B2 B3 108.4(3) 2_656 . ?
B5 B2 B5 60.3(3) 2_656 . ?
C8 B2 B1 59.4(2) . . ?
C8 B2 H2 123.4 . . ?
C8 B2 B3 59.5(2) . . ?
C8 B2 B5 106.4(3) . 2_656 ?
C8 B2 B5 106.2(3) . . ?
B1 B3 B2 108.2(3) 2_656 . ?
B1 B3 H3 122.0 2_656 . ?
B1 B3 B5 60.4(2) 2_656 . ?
B2 B3 H3 121.7 . . ?
B4 B3 B1 59.9(2) . 2_656 ?
B4 B3 B2 107.6(2) . . ?
B4 B3 H3 121.7 . . ?
B4 B3 B5 108.1(2) . . ?
B5 B3 B2 60.2(2) . . ?
B5 B3 H3 121.8 . . ?
C8 B3 B1 105.9(2) . 2_656 ?
C8 B3 B2 58.7(2) . . ?
C8 B3 H3 123.9 . . ?
C8 B3 B4 59.15(19) . . ?
C8 B3 B5 105.9(2) . . ?
B1 B4 B3 60.1(2) 2_656 . ?
B1 B4 B4 108.0(2) 2_656 2_656 ?
B1 B4 H4 121.7 2_656 . ?
B3 B4 B4 108.1(2) . 2_656 ?
B3 B4 H4 121.8 . . ?
B4 B4 H4 121.6 2_656 . ?
C8 B4 B1 59.34(19) 2_656 2_656 ?
C8 B4 B1 106.3(3) . 2_656 ?
C8 B4 B3 59.4(2) . . ?
C8 B4 B3 105.9(3) 2_656 . ?
C8 B4 B4 59.2(2) . 2_656 ?
C8 B4 B4 58.7(2) 2_656 2_656 ?
C8 B4 H4 124.0 . . ?
C8 B4 H4 124.3 2_656 . ?
C8 B4 C8 103.5(2) . 2_656 ?
B1 B5 B5 108.1(2) 2_656 2_656 ?
B1 B5 H5 121.8 2_656 . ?
B2 B5 B1 60.1(2) 2_656 2_656 ?
B2 B5 B1 107.5(3) . 2_656 ?
B2 B5 B2 107.3(3) 2_656 . ?
B2 B5 B3 107.7(3) 2_656 . ?
B2 B5 B5 60.0(2) 2_656 2_656 ?
B2 B5 B5 59.6(3) . 2_656 ?
B2 B5 H5 122.2 . . ?
B2 B5 H5 121.9 2_656 . ?
B3 B5 B1 59.7(2) . 2_656 ?
B3 B5 B2 59.9(2) . . ?
B3 B5 B5 107.9(2) . 2_656 ?
B3 B5 H5 121.9 . . ?
B5 B5 H5 121.7 2_656 . ?
B7 B6 H6 121.3 . . ?
B7 B6 B9 108.5(3) . 2 ?
B7 B6 B10 59.6(3) . 2 ?
B9 B6 H6 121.5 2 . ?
B10 B6 H6 122.1 2 . ?
B10 B6 H6 121.9 . . ?
B10 B6 B7 108.4(3) . . ?
B10 B6 B9 59.9(3) . 2 ?
B10 B6 B9 108.3(3) 2 2 ?
B10 B6 B10 60.6(3) . 2 ?
C16 B6 H6 123.7 . . ?
C16 B6 B7 59.7(2) . . ?
C16 B6 B9 59.1(2) . 2 ?
C16 B6 B10 105.9(3) . . ?
C16 B6 B10 105.9(3) . 2 ?
B6 B7 H7 121.7 . . ?
B8 B7 B6 107.4(3) . . ?
B8 B7 H7 121.9 . . ?
B8 B7 B9 60.0(2) . . ?
B8 B7 B10 107.9(3) . 2 ?
B9 B7 B6 108.3(3) . . ?
B9 B7 H7 121.9 . . ?
B10 B7 B6 60.3(3) 2 . ?
B10 B7 H7 122.0 2 . ?
B10 B7 B9 60.2(3) 2 . ?
C16 B7 B6 58.7(2) . . ?
C16 B7 H7 124.0 . . ?
C16 B7 B8 58.9(2) . . ?
C16 B7 B9 105.8(2) . . ?
C16 B7 B10 105.7(3) . 2 ?
B7 B8 B8 108.6(2) . 2 ?
B7 B8 H8 121.5 . . ?
B7 B8 B9 60.1(2) . . ?
B8 B8 H8 121.6 2 . ?
B9 B8 B8 107.9(2) . 2 ?
B9 B8 H8 121.7 . . ?
C16 B8 B7 60.0(2) . . ?
C16 B8 B7 106.1(3) 2 . ?
C16 B8 B8 58.5(2) 2 2 ?
C16 B8 B8 59.3(2) . 2 ?
C16 B8 H8 123.5 . . ?
C16 B8 H8 124.4 2 . ?
C16 B8 B9 59.3(2) 2 . ?
C16 B8 B9 106.8(3) . . ?
C16 B8 C16 103.7(3) . 2 ?
B6 B9 H9 122.1 2 . ?
B7 B9 B6 107.4(3) . 2 ?
B7 B9 H9 122.2 . . ?
B7 B9 B10 59.8(2) . 2 ?
B8 B9 B6 107.6(3) . 2 ?
B8 B9 B7 59.9(2) . . ?
B8 B9 H9 121.6 . . ?
B8 B9 B10 107.5(3) . 2 ?
B10 B9 B6 59.5(2) 2 2 ?
B10 B9 H9 122.6 2 . ?
C16 B9 B6 58.7(2) 2 2 ?
C16 B9 B7 106.1(3) 2 . ?
C16 B9 B8 59.6(2) 2 . ?
C16 B9 H9 123.6 2 . ?
C16 B9 B10 105.3(3) 2 2 ?
B6 B10 B6 107.6(3) . 2 ?
B6 B10 B7 108.5(3) . 2 ?
B6 B10 B9 60.7(2) . 2 ?
B6 B10 B10 59.3(3) 2 2 ?
B6 B10 B10 60.1(3) . 2 ?
B6 B10 H10 122.1 2 . ?
B6 B10 H10 121.5 . . ?
B7 B10 B6 60.2(2) 2 2 ?
B7 B10 B9 60.0(2) 2 2 ?
B7 B10 B10 107.9(3) 2 2 ?
B7 B10 H10 121.6 2 . ?
B9 B10 B6 108.0(3) 2 2 ?
B9 B10 B10 108.5(2) 2 2 ?
B9 B10 H10 121.3 2 . ?
B10 B10 H10 121.9 2 . ?
B12 B11 H11 122.1 . . ?
B12 B11 B15 107.5(3) . . ?
B12 B11 B16 59.7(2) . . ?
B13 B11 H11 121.6 . . ?
B13 B11 B12 59.9(2) . . ?
B13 B11 B14 60.2(2) . . ?
B13 B11 B15 108.2(3) . . ?
B13 B11 B16 107.6(3) . . ?
B14 B11 H11 121.8 . . ?
B14 B11 B12 107.7(3) . . ?
B14 B11 B15 60.1(2) . . ?
B14 B11 B16 107.4(3) . . ?
B15 B11 H11 121.8 . . ?
B16 B11 H11 122.3 . . ?
B16 B11 B15 59.5(2) . . ?
B11 B12 H12 122.0 . . ?
B13 B12 B11 60.0(2) . . ?
B13 B12 H12 122.2 . . ?
B16 B12 B11 60.3(2) . . ?
B16 B12 H12 121.4 . . ?
B16 B12 B13 108.2(3) . . ?
B17 B12 B11 107.9(3) . . ?
B17 B12 H12 121.8 . . ?
B17 B12 B13 60.0(2) . . ?
B17 B12 B16 107.8(3) . . ?
C24 B12 B11 105.6(3) . . ?
C24 B12 H12 124.3 . . ?
C24 B12 B13 105.2(2) . . ?
C24 B12 B16 59.1(2) . . ?
C24 B12 B17 58.5(2) . . ?
B11 B13 H13 122.1 . . ?
B11 B13 B14 59.9(2) . . ?
B12 B13 B11 60.2(2) . . ?
B12 B13 H13 122.4 . . ?
B12 B13 B14 107.8(3) . . ?
B14 B13 H13 121.8 . . ?
B17 B13 B11 107.9(3) . . ?
B17 B13 B12 59.8(2) . . ?
B17 B13 H13 121.8 . . ?
B17 B13 B14 107.5(3) . . ?
C25 B13 B11 105.2(3) . . ?
C25 B13 B12 104.9(2) . . ?
C25 B13 H13 124.5 . . ?
C25 B13 B14 58.8(2) . . ?
C25 B13 B17 58.6(2) . . ?
B11 B14 B13 59.9(2) . . ?
B11 B14 H14 122.0 . . ?
B11 B14 B15 60.4(2) . . ?
B11 B14 B19 108.2(3) . . ?
B13 B14 H14 121.3 . . ?
B13 B14 B15 108.2(3) . . ?
B15 B14 H14 122.3 . . ?
B19 B14 B13 108.4(3) . . ?
B19 B14 H14 121.4 . . ?
B19 B14 B15 59.6(2) . . ?
C25 B14 B11 105.5(3) . . ?
C25 B14 B13 59.3(2) . . ?
C25 B14 H14 124.1 . . ?
C25 B14 B15 105.2(3) . . ?
C25 B14 B19 59.1(2) . . ?
B11 B15 H15 121.8 . . ?
B14 B15 B11 59.5(2) . . ?
B14 B15 H15 122.3 . . ?
B16 B15 B11 60.1(2) . . ?
B16 B15 B14 107.3(3) . . ?
B16 B15 H15 121.7 . . ?
B18 B15 B11 108.1(3) . . ?
B18 B15 B14 107.3(3) . . ?
B18 B15 H15 121.8 . . ?
B18 B15 B16 60.3(2) . . ?
B19 B15 B11 107.7(3) . . ?
B19 B15 B14 59.9(2) . . ?
B19 B15 H15 122.0 . . ?
B19 B15 B16 107.8(3) . . ?
B19 B15 B18 59.5(2) . . ?
B11 B16 H16 122.1 . . ?
B12 B16 B11 60.0(2) . . ?
B12 B16 B15 108.5(3) . . ?
B12 B16 H16 121.3 . . ?
B12 B16 B18 108.1(3) . . ?
B15 B16 B11 60.5(2) . . ?
B15 B16 H16 122.0 . . ?
B15 B16 B18 59.8(2) . . ?
B18 B16 B11 108.0(3) . . ?
B18 B16 H16 121.6 . . ?
C24 B16 B11 105.3(3) . . ?
C24 B16 B12 58.9(2) . . ?
C24 B16 B15 105.4(3) . . ?
C24 B16 H16 124.3 . . ?
C24 B16 B18 58.9(2) . . ?
B12 B17 B13 60.2(2) . . ?
B12 B17 H17 121.7 . . ?
B12 B17 B20 108.1(3) . . ?
B13 B17 H17 121.6 . . ?
B13 B17 B20 108.0(3) . . ?
B20 B17 H17 121.8 . . ?
C24 B17 B12 59.4(2) . . ?
C24 B17 B13 106.0(3) . . ?
C24 B17 H17 124.5 . . ?
C24 B17 B20 58.8(2) . . ?
C24 B17 C25 102.6(2) . . ?
C25 B17 B12 105.9(3) . . ?
C25 B17 B13 59.6(2) . . ?
C25 B17 H17 124.6 . . ?
C25 B17 B20 58.24(19) . . ?
B15 B18 B16 59.9(2) . . ?
B15 B18 H18 122.1 . . ?
B16 B18 H18 121.7 . . ?
B19 B18 B15 60.2(2) . . ?
B19 B18 B16 108.0(3) . . ?
B19 B18 H18 122.0 . . ?
B20 B18 B15 108.3(3) . . ?
B20 B18 B16 107.8(3) . . ?
B20 B18 H18 121.5 . . ?
B20 B18 B19 60.2(2) . . ?
C24 B18 B15 105.4(3) . . ?
C24 B18 B16 58.8(2) . . ?
C24 B18 H18 124.2 . . ?
C24 B18 B19 105.5(3) . . ?
C24 B18 B20 58.9(2) . . ?
B14 B19 H19 121.4 . . ?
B15 B19 B14 60.4(2) . . ?
B15 B19 H19 121.8 . . ?
B18 B19 B14 108.3(3) . . ?
B18 B19 B15 60.3(2) . . ?
B18 B19 H19 122.2 . . ?
B18 B19 B20 59.8(2) . . ?
B20 B19 B14 107.5(3) . . ?
B20 B19 B15 108.0(3) . . ?
B20 B19 H19 122.0 . . ?
C25 B19 B14 58.9(2) . . ?
C25 B19 B15 105.7(3) . . ?
C25 B19 B18 105.0(2) . . ?
C25 B19 H19 124.4 . . ?
C25 B19 B20 58.4(2) . . ?
B17 B20 H20 121.5 . . ?
B18 B20 B17 108.3(3) . . ?
B18 B20 B19 60.0(2) . . ?
B18 B20 H20 121.5 . . ?
B19 B20 B17 108.6(3) . . ?
B19 B20 H20 121.5 . . ?
C24 B20 B17 58.37(19) . . ?
C24 B20 B18 59.7(2) . . ?
C24 B20 B19 106.0(3) . . ?
C24 B20 H20 124.6 . . ?
C25 B20 B17 59.0(2) . . ?
C25 B20 B18 106.3(3) . . ?
C25 B20 B19 59.8(2) . . ?
C25 B20 H20 124.2 . . ?
C25 B20 C24 102.9(3) . . ?
O1 C1 C2 114.2(3) . . ?
O2 C1 C2 120.2(3) . . ?
O2 C1 O1 125.6(3) . . ?
C3 C2 C1 122.2(3) . . ?
C7 C2 C1 119.2(3) . . ?
C7 C2 C3 118.6(3) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 C8 122.7(3) . . ?
C6 C5 C8 118.8(3) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6A 119.9 . . ?
C2 C7 C6 121.5(3) . . ?
C2 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
B1 C8 B4 61.1(2) . 2_656 ?
B2 C8 B1 62.0(2) . . ?
B2 C8 B3 61.8(2) . . ?
B2 C8 B4 112.0(3) . . ?
B2 C8 B4 111.8(2) . 2_656 ?
B3 C8 B1 112.6(3) . . ?
B3 C8 B4 112.2(2) . 2_656 ?
B4 C8 B1 112.3(2) . . ?
B4 C8 B3 61.4(2) . . ?
B4 C8 B4 62.2(2) . 2_656 ?
C5 C8 B1 119.4(3) . . ?
C5 C8 B2 120.1(3) . . ?
C5 C8 B3 119.3(3) . . ?
C5 C8 B4 118.9(3) . 2_656 ?
C5 C8 B4 118.5(3) . . ?
O3 C9 C10 115.7(3) . . ?
O4 C9 C10 118.8(3) . . ?
O4 C9 O3 125.5(3) . . ?
C11 C10 C9 121.4(3) . . ?
C15 C10 C9 119.8(3) . . ?
C15 C10 C11 118.7(3) . . ?
C10 C11 H11A 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C14 117.9(3) . . ?
C12 C13 C16 122.6(3) . . ?
C14 C13 C16 119.5(3) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14A 119.7 . . ?
C10 C15 C14 120.8(4) . . ?
C10 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
B6 C16 B7 61.7(2) . . ?
B6 C16 B8 111.7(3) . 2 ?
B6 C16 B9 62.2(2) . 2 ?
B8 C16 B6 111.7(3) . . ?
B8 C16 B7 111.9(2) 2 . ?
B8 C16 B7 61.2(2) . . ?
B8 C16 B8 62.2(3) . 2 ?
B8 C16 B9 112.4(2) . 2 ?
B9 C16 B7 112.6(3) 2 . ?
B9 C16 B8 61.1(2) 2 2 ?
C13 C16 B6 119.8(3) . . ?
C13 C16 B7 119.2(3) . . ?
C13 C16 B8 118.8(3) . . ?
C13 C16 B8 119.5(3) . 2 ?
C13 C16 B9 119.3(3) . 2 ?
O5 C17 C18 114.3(3) . . ?
O6 C17 C18 120.1(3) . . ?
O6 C17 O5 125.5(3) . . ?
C19 C18 C17 119.4(3) . . ?
C23 C18 C17 122.1(3) . . ?
C23 C18 C19 118.5(3) . . ?
C18 C19 H19A 119.3 . . ?
C20 C19 C18 121.3(3) . . ?
C20 C19 H19A 119.3 . . ?
C19 C20 H20A 119.8 . . ?
C19 C20 C21 120.3(3) . . ?
C21 C20 H20A 119.8 . . ?
C20 C21 C24 119.5(3) . . ?
C22 C21 C20 118.2(3) . . ?
C22 C21 C24 122.2(3) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 120.3(4) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
B12 C24 B16 62.0(2) . . ?
B12 C24 B18 113.3(3) . . ?
B16 C24 B18 62.3(2) . . ?
B17 C24 B12 62.1(2) . . ?
B17 C24 B16 113.1(3) . . ?
B17 C24 B18 113.4(2) . . ?
B17 C24 B20 62.8(2) . . ?
B20 C24 B12 113.5(2) . . ?
B20 C24 B16 112.7(3) . . ?
B20 C24 B18 61.4(2) . . ?
C21 C24 B12 119.0(3) . . ?
C21 C24 B16 118.4(3) . . ?
C21 C24 B17 119.1(3) . . ?
C21 C24 B18 117.9(3) . . ?
C21 C24 B20 118.7(3) . . ?
B14 C25 B13 62.0(2) . . ?
B14 C25 B19 62.0(2) . . ?
B17 C25 B13 61.8(2) . . ?
B17 C25 B14 112.8(3) . . ?
B17 C25 B19 113.3(2) . . ?
B19 C25 B13 113.1(3) . . ?
B20 C25 B13 113.5(2) . . ?
B20 C25 B14 112.9(3) . . ?
B20 C25 B17 62.8(2) . . ?
B20 C25 B19 61.8(2) . . ?
C26 C25 B13 119.3(3) . . ?
C26 C25 B14 118.4(3) . . ?
C26 C25 B17 119.5(3) . . ?
C26 C25 B19 117.7(3) . . ?
C26 C25 B20 118.4(3) . . ?
C27 C26 C25 122.3(3) . . ?
C27 C26 C31 118.1(3) . . ?
C31 C26 C25 119.5(3) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.9(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C32 122.2(3) . . ?
C30 C29 C28 118.5(3) . . ?
C30 C29 C32 119.3(3) . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.6(4) . . ?
C30 C31 H31 119.7 . . ?
O7 C32 C29 115.6(3) . . ?
O8 C32 C29 119.0(3) . . ?
O8 C32 O7 125.4(3) . . ?
N1 C35 H35 117.2 . . ?
O9 C35 H35 117.2 . . ?
O9 C35 N1 125.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
C35 N1 C33 121.7 . . ?
C35 N1 C34 120.6 . . ?
C33 N1 C34 117.8 . . ?
C35 O9 Ni2 121.2(4) . . ?
N2 C38 H38 117.1 . . ?
O10 C38 H38 117.1 . . ?
O10 C38 N2 125.7 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
C38 N2 C36 121.8 . . ?
C38 N2 C37 120.3 . . ?
C36 N2 C37 117.9 . . ?
C38 O10 Ni1 120.1(4) . . ?
N3 C41 H41 117.2 . . ?
O11 C41 H41 117.2 . . ?
O11 C41 N3 125.6 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
C41 N3 C39 121.7 . . ?
C41 N3 C40 120.7 . . ?
C39 N3 C40 117.6 . . ?
C41 O11 Ni1 125.42(19) . . ?
N4A C44A H44A 117.2 . . ?
O12A C44A H44A 117.2 . . ?
O12A C44A N4A 125.6 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
N4A C42A H42A 109.5 . . ?
N4A C42A H42B 109.5 . . ?
N4A C42A H42C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
N4A C43A H43A 109.5 . . ?
N4A C43A H43B 109.5 . . ?
N4A C43A H43C 109.5 . . ?
C44A N4A C42A 120.7 . . ?
C44A N4A C43A 121.6 . . ?
C43A N4A C42A 117.7 . . ?
C44A O12A Ni2 132.6(4) . . ?
C44B O12A Ni2 177.5(12) . . ?
O12A C44B H44B 113.0 . . ?
O12A C44B N4B 134.0(14) . . ?
N4B C44B H44B 113.0 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
N4B C42B H42D 109.5 . . ?
N4B C42B H42E 109.5 . . ?
N4B C42B H42F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
N4B C43B H43D 109.5 . . ?
N4B C43B H43E 109.5 . . ?
N4B C43B H43F 109.5 . . ?
C44B N4B C42B 120.5 . . ?
C44B N4B C43B 121.8 . . ?
C43B N4B C42B 117.7 . . ?
O10 Ni1 O1W 87.2(3) . . ?
O10 Ni1 O2W 92.8(3) . . ?
O11 Ni1 O10 179.3(3) . . ?
O11 Ni1 O1W 93.37(11) . . ?
O11 Ni1 O2W 86.64(11) . . ?
O1 Ni1 O10 90.8(2) . . ?
O1 Ni1 O11 89.57(12) . . ?
O1 Ni1 O1W 91.99(11) . . ?
O1 Ni1 O2W 86.69(11) . . ?
O1 Ni1 O3 178.46(12) . . ?
O1 Ni1 O5W 91.8(5) . . ?
O2W Ni1 O1W 178.68(10) . . ?
O3 Ni1 O10 90.7(2) . . ?
O3 Ni1 O11 88.97(12) . . ?
O3 Ni1 O1W 88.60(11) . . ?
O3 Ni1 O2W 92.72(11) . . ?
O3 Ni1 O5W 89.6(5) . . ?
O5W Ni1 O1W 82.2(7) . . ?
O5W Ni1 O2W 97.9(7) . . ?
O12A Ni2 O9 177.5(3) . . ?
O12A Ni2 O1W 95.48(19) . 1_545 ?
O12A Ni2 O2W 83.88(19) . . ?
O12A Ni2 O7W 8.9(8) . . ?
O1W Ni2 O9 86.7(3) 1_545 . ?
O2W Ni2 O9 93.9(3) . . ?
O2W Ni2 O1W 178.77(10) . 1_545 ?
O3W Ni2 O12A 178.9(6) . . ?
O3W Ni2 O2W 96.7(8) . . ?
O5 Ni2 O9 91.2(2) . . ?
O5 Ni2 O12A 89.9(2) . . ?
O5 Ni2 O1W 92.04(11) . 1_545 ?
O5 Ni2 O2W 86.91(11) . . ?
O5 Ni2 O3W 91.1(6) . . ?
O5 Ni2 O7 177.87(12) . 4_556 ?
O5 Ni2 O7W 85.6(8) . . ?
O7 Ni2 O9 90.9(2) 4_556 . ?
O7 Ni2 O12A 88.0(2) 4_556 . ?
O7 Ni2 O1W 88.58(11) 4_556 1_545 ?
O7 Ni2 O2W 92.45(11) 4_556 . ?
O7 Ni2 O3W 91.0(6) 4_556 . ?
O7 Ni2 O7W 92.3(8) 4_556 . ?
O7W Ni2 O2W 91.5(7) . . ?
C1 O1 Ni1 131.3(3) . . ?
Ni1 O1W H1WA 105.1 . . ?
Ni1 O1W H1WB 105.1 . . ?
Ni2 O1W Ni1 128.67(13) 1_565 . ?
Ni2 O1W H1WA 105.1 1_565 . ?
Ni2 O1W H1WB 105.1 1_565 . ?
H1WA O1W H1WB 105.9 . . ?
Ni1 O2W H2WA 105.1 . . ?
Ni1 O2W H2WB 105.1 . . ?
Ni2 O2W Ni1 128.83(13) . . ?
Ni2 O2W H2WA 105.1 . . ?
Ni2 O2W H2WB 105.1 . . ?
H2WA O2W H2WB 105.9 . . ?
C9 O3 Ni1 128.4(2) . . ?
C17 O5 Ni2 131.2(3) . . ?
C32 O7 Ni2 128.6(2) . 4 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O2 0.99 1.75 2.663(3) 152.6 .
O1W H1WB O6 0.99 1.75 2.668(4) 152.2 1_565
O2W H2WA O8 0.99 1.71 2.632(4) 152.6 4_556
O2W H2WB O4 0.99 1.70 2.616(3) 152.8 .

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
B1 B2 B3 B1 -63.1(3) . . . 2_656 ?
B1 B2 B3 B4 0.1(3) . . . . ?
B1 B2 B3 B5 -101.1(3) . . . . ?
B1 B2 B3 C8 34.8(2) . . . . ?
B1 B2 B5 B1 63.7(3) . . . 2_656 ?
B1 B2 B5 B2 0.4(4) . . . 2_656 ?
B1 B2 B5 B3 101.1(3) . . . . ?
B1 B2 B5 B5 -37.5(2) . . . 2_656 ?
B1 B2 C8 B3 -141.1(2) . . . . ?
B1 B2 C8 B4 -36.8(3) . . . 2_656 ?
B1 B2 C8 B4 -104.4(3) . . . . ?
B1 B2 C8 C5 109.6(3) . . . . ?
B1 B3 B4 B4 100.7(3) 2_656 . . 2_656 ?
B1 B3 B4 C8 135.7(3) 2_656 . . . ?
B1 B3 B4 C8 39.1(2) 2_656 . . 2_656 ?
B1 B3 B5 B2 -137.8(3) 2_656 . . . ?
B1 B3 B5 B2 -37.6(3) 2_656 . . 2_656 ?
B1 B3 B5 B5 -101.0(3) 2_656 . . 2_656 ?
B1 B3 C8 B1 65.0(3) 2_656 . . . ?
B1 B3 C8 B2 102.0(3) 2_656 . . . ?
B1 B3 C8 B4 -1.7(3) 2_656 . . 2_656 ?
B1 B3 C8 B4 -38.9(2) 2_656 . . . ?
B1 B3 C8 C5 -147.5(3) 2_656 . . . ?
B1 B4 C8 B1 -65.3(3) 2_656 . . . ?
B1 B4 C8 B2 2.3(3) 2_656 . . . ?
B1 B4 C8 B3 39.1(2) 2_656 . . . ?
B1 B4 C8 B4 -101.5(3) 2_656 . . 2_656 ?
B1 B4 C8 C5 148.9(3) 2_656 . . . ?
B2 B1 C8 B3 36.9(2) . . . . ?
B2 B1 C8 B4 140.6(3) . . . 2_656 ?
B2 B1 C8 B4 104.0(3) . . . . ?
B2 B1 C8 C5 -110.6(3) . . . . ?
B2 B3 B4 B1 -101.2(3) . . . 2_656 ?
B2 B3 B4 B4 -0.5(4) . . . 2_656 ?
B2 B3 B4 C8 -62.1(3) . . . 2_656 ?
B2 B3 B4 C8 34.4(2) . . . . ?
B2 B3 B5 B1 137.8(3) . . . 2_656 ?
B2 B3 B5 B2 100.2(3) . . . 2_656 ?
B2 B3 B5 B5 36.8(3) . . . 2_656 ?
B2 B3 C8 B1 -36.9(2) . . . . ?
B2 B3 C8 B4 -103.7(3) . . . 2_656 ?
B2 B3 C8 B4 -140.9(3) . . . . ?
B2 B3 C8 C5 110.5(3) . . . . ?
B3 B1 B2 B3 63.6(3) 2_656 . . . ?
B3 B1 B2 B5 0.1(4) 2_656 . . . ?
B3 B1 B2 B5 -37.5(3) 2_656 . . 2_656 ?
B3 B1 B2 C8 98.4(3) 2_656 . . . ?
B3 B1 C8 B2 -101.1(3) 2_656 . . . ?
B3 B1 C8 B3 -64.2(3) 2_656 . . . ?
B3 B1 C8 B4 2.9(4) 2_656 . . . ?
B3 B1 C8 B4 39.5(2) 2_656 . . 2_656 ?
B3 B1 C8 C5 148.3(3) 2_656 . . . ?
B3 B2 B5 B1 -37.5(2) . . . 2_656 ?
B3 B2 B5 B2 -100.8(3) . . . 2_656 ?
B3 B2 B5 B5 -138.7(2) . . . 2_656 ?
B3 B2 C8 B1 141.1(2) . . . . ?
B3 B2 C8 B4 36.7(2) . . . . ?
B3 B2 C8 B4 104.3(3) . . . 2_656 ?
B3 B2 C8 C5 -109.4(3) . . . . ?
B3 B4 C8 B1 -104.4(3) . . . . ?
B3 B4 C8 B2 -36.8(2) . . . . ?
B3 B4 C8 B4 -140.7(2) . . . 2_656 ?
B3 B4 C8 C5 109.8(3) . . . . ?
B4 B1 B2 B3 0.3(4) 2_656 . . . ?
B4 B1 B2 B5 -100.8(3) 2_656 . . 2_656 ?
B4 B1 B2 B5 -63.2(3) 2_656 . . . ?
B4 B1 B2 C8 35.1(2) 2_656 . . . ?
B4 B1 C8 B2 -140.6(3) 2_656 . . . ?
B4 B1 C8 B3 -103.7(3) 2_656 . . . ?
B4 B1 C8 B4 -36.6(2) 2_656 . . . ?
B4 B1 C8 C5 108.8(3) 2_656 . . . ?
B4 B3 B5 B1 37.4(2) . . . 2_656 ?
B4 B3 B5 B2 -0.2(3) . . . 2_656 ?
B4 B3 B5 B2 -100.4(3) . . . . ?
B4 B3 B5 B5 -63.6(4) . . . 2_656 ?
B4 B3 C8 B1 104.0(3) . . . . ?
B4 B3 C8 B2 140.9(3) . . . . ?
B4 B3 C8 B4 37.3(2) . . . 2_656 ?
B4 B3 C8 C5 -108.5(3) . . . . ?
B4 B4 C8 B1 36.2(2) 2_656 . . . ?
B4 B4 C8 B2 103.8(2) 2_656 . . . ?
B4 B4 C8 B3 140.7(2) 2_656 . . . ?
B4 B4 C8 C5 -109.6(3) 2_656 . . . ?
B5 B1 B2 B3 101.1(3) 2_656 . . . ?
B5 B1 B2 B5 37.6(3) 2_656 . . . ?
B5 B1 B2 C8 135.9(3) 2_656 . . . ?
B5 B1 C8 B2 -38.6(2) 2_656 . . . ?
B5 B1 C8 B3 -1.7(3) 2_656 . . . ?
B5 B1 C8 B4 65.4(3) 2_656 . . . ?
B5 B1 C8 B4 102.0(3) 2_656 . . 2_656 ?
B5 B1 C8 C5 -149.2(3) 2_656 . . . ?
B5 B2 B3 B1 0.7(4) 2_656 . . 2_656 ?
B5 B2 B3 B1 38.0(3) . . . 2_656 ?
B5 B2 B3 B4 101.2(3) . . . . ?
B5 B2 B3 B4 64.0(3) 2_656 . . . ?
B5 B2 B3 B5 -37.2(2) 2_656 . . . ?
B5 B2 B3 C8 98.6(3) 2_656 . . . ?
B5 B2 B3 C8 135.8(3) . . . . ?
B5 B2 B5 B1 101.2(3) 2_656 . . 2_656 ?
B5 B2 B5 B2 37.9(3) 2_656 . . 2_656 ?
B5 B2 B5 B3 138.7(2) 2_656 . . . ?
B5 B2 C8 B1 102.2(3) . . . . ?
B5 B2 C8 B1 39.0(2) 2_656 . . . ?
B5 B2 C8 B3 -102.0(3) 2_656 . . . ?
B5 B2 C8 B3 -38.9(2) . . . . ?
B5 B2 C8 B4 65.4(3) . . . 2_656 ?
B5 B2 C8 B4 -2.2(3) . . . . ?
B5 B2 C8 B4 2.3(4) 2_656 . . 2_656 ?
B5 B2 C8 B4 -65.4(3) 2_656 . . . ?
B5 B2 C8 C5 148.6(3) 2_656 . . . ?
B5 B2 C8 C5 -148.2(3) . . . . ?
B5 B3 B4 B1 -37.6(2) . . . 2_656 ?
B5 B3 B4 B4 63.1(3) . . . 2_656 ?
B5 B3 B4 C8 1.5(3) . . . 2_656 ?
B5 B3 B4 C8 98.1(3) . . . . ?
B5 B3 C8 B1 2.0(3) . . . . ?
B5 B3 C8 B2 39.0(2) . . . . ?
B5 B3 C8 B4 -102.0(3) . . . . ?
B5 B3 C8 B4 -64.7(3) . . . 2_656 ?
B5 B3 C8 C5 149.5(3) . . . . ?
B6 B7 B8 B8 1.0(4) . . . 2 ?
B6 B7 B8 B9 101.4(3) . . . . ?
B6 B7 B8 C16 62.5(3) . . . 2 ?
B6 B7 B8 C16 -34.3(2) . . . . ?
B6 B7 B9 B6 0.6(4) . . . 2 ?
B6 B7 B9 B8 -100.0(3) . . . . ?
B6 B7 B9 B10 37.7(3) . . . 2 ?
B6 B7 B9 C16 -60.9(4) . . . 2 ?
B6 B7 C16 B8 103.6(3) . . . 2 ?
B6 B7 C16 B8 141.0(3) . . . . ?
B6 B7 C16 B9 37.0(3) . . . 2 ?
B6 B7 C16 C13 -110.2(3) . . . . ?
B7 B6 B10 B6 -0.1(5) . . . 2 ?
B7 B6 B10 B7 63.6(4) . . . 2 ?
B7 B6 B10 B9 101.1(3) . . . 2 ?
B7 B6 B10 B10 -36.8(2) . . . 2 ?
B7 B6 C16 B8 -36.4(3) . . . . ?
B7 B6 C16 B8 -103.9(3) . . . 2 ?
B7 B6 C16 B9 -141.1(3) . . . 2 ?
B7 B6 C16 C13 109.2(3) . . . . ?
B7 B8 B9 B6 -100.3(3) . . . 2 ?
B7 B8 B9 B10 -37.6(3) . . . 2 ?
B7 B8 B9 C16 -135.4(3) . . . 2 ?
B7 B8 C16 B6 36.6(3) . . . . ?
B7 B8 C16 B8 140.4(2) . . . 2 ?
B7 B8 C16 B9 104.4(3) . . . 2 ?
B7 B8 C16 C13 -109.4(3) . . . . ?
B8 B7 B9 B6 100.6(3) . . . 2 ?
B8 B7 B9 B10 137.7(3) . . . 2 ?
B8 B7 B9 C16 39.1(3) . . . 2 ?
B8 B7 C16 B6 -141.0(3) . . . . ?
B8 B7 C16 B8 -37.4(2) . . . 2 ?
B8 B7 C16 B9 -104.0(3) . . . 2 ?
B8 B7 C16 C13 108.8(3) . . . . ?
B8 B8 B9 B6 1.3(4) 2 . . 2 ?
B8 B8 B9 B7 101.6(3) 2 . . . ?
B8 B8 B9 B10 64.0(4) 2 . . 2 ?
B8 B8 B9 C16 -33.8(3) 2 . . 2 ?
B8 B8 C16 B6 -103.9(3) 2 . . . ?
B8 B8 C16 B7 -140.4(2) 2 . . . ?
B8 B8 C16 B9 -36.1(2) 2 . . 2 ?
B8 B8 C16 C13 110.2(3) 2 . . . ?
B9 B6 B7 B8 -0.2(4) 2 . . . ?
B9 B6 B7 B9 63.1(3) 2 . . . ?
B9 B6 B7 B10 100.8(3) 2 . . 2 ?
B9 B6 B7 C16 -34.6(3) 2 . . . ?
B9 B6 B10 B6 -101.2(3) 2 . . 2 ?
B9 B6 B10 B7 -37.6(3) 2 . . 2 ?
B9 B6 B10 B10 -138.0(3) 2 . . 2 ?
B9 B6 C16 B7 141.1(3) 2 . . . ?
B9 B6 C16 B8 37.2(3) 2 . . 2 ?
B9 B6 C16 B8 104.8(3) 2 . . . ?
B9 B6 C16 C13 -109.6(3) 2 . . . ?
B9 B7 B8 B8 -100.4(3) . . . 2 ?
B9 B7 B8 C16 -135.7(3) . . . . ?
B9 B7 B8 C16 -38.9(3) . . . 2 ?
B9 B7 C16 B6 -102.1(3) . . . . ?
B9 B7 C16 B8 1.5(4) . . . 2 ?
B9 B7 C16 B8 38.9(3) . . . . ?
B9 B7 C16 B9 -65.1(3) . . . 2 ?
B9 B7 C16 C13 147.7(3) . . . . ?
B9 B8 C16 B6 -2.6(3) . . . . ?
B9 B8 C16 B7 -39.2(2) . . . . ?
B9 B8 C16 B8 101.2(3) . . . 2 ?
B9 B8 C16 B9 65.1(4) . . . 2 ?
B9 B8 C16 C13 -148.6(3) . . . . ?
B10 B6 B7 B8 -101.0(3) 2 . . . ?
B10 B6 B7 B8 -63.7(4) . . . . ?
B10 B6 B7 B9 -0.4(4) . . . . ?
B10 B6 B7 B9 -37.7(3) 2 . . . ?
B10 B6 B7 B10 37.3(3) . . . 2 ?
B10 B6 B7 C16 -135.4(3) 2 . . . ?
B10 B6 B7 C16 -98.0(3) . . . . ?
B10 B6 B10 B6 36.8(4) 2 . . 2 ?
B10 B6 B10 B7 100.4(4) 2 . . 2 ?
B10 B6 B10 B9 138.0(3) 2 . . 2 ?
B10 B6 C16 B7 102.3(3) . . . . ?
B10 B6 C16 B7 39.0(3) 2 . . . ?
B10 B6 C16 B8 66.0(4) . . . . ?
B10 B6 C16 B8 -64.9(3) 2 . . 2 ?
B10 B6 C16 B8 2.6(4) 2 . . . ?
B10 B6 C16 B8 -1.6(4) . . . 2 ?
B10 B6 C16 B9 -38.8(3) . . . 2 ?
B10 B6 C16 B9 -102.1(3) 2 . . 2 ?
B10 B6 C16 C13 148.3(3) 2 . . . ?
B10 B6 C16 C13 -148.4(3) . . . . ?
B10 B7 B8 B8 -62.6(4) 2 . . 2 ?
B10 B7 B8 B9 37.9(3) 2 . . . ?
B10 B7 B8 C16 -1.1(4) 2 . . 2 ?
B10 B7 B8 C16 -97.9(3) 2 . . . ?
B10 B7 B9 B6 -37.1(3) 2 . . 2 ?
B10 B7 B9 B8 -137.7(3) 2 . . . ?
B10 B7 B9 C16 -98.6(3) 2 . . 2 ?
B10 B7 C16 B6 -39.3(3) 2 . . . ?
B10 B7 C16 B8 64.3(3) 2 . . 2 ?
B10 B7 C16 B8 101.7(3) 2 . . . ?
B10 B7 C16 B9 -2.3(4) 2 . . 2 ?
B10 B7 C16 C13 -149.5(3) 2 . . . ?
B11 B12 B13 B14 37.8(3) . . . . ?
B11 B12 B13 B17 138.1(3) . . . . ?
B11 B12 B13 C25 99.2(3) . . . . ?
B11 B12 B16 B15 -37.5(3) . . . . ?
B11 B12 B16 B18 -100.8(3) . . . . ?
B11 B12 B16 C24 -134.6(3) . . . . ?
B11 B12 B17 B13 -37.4(3) . . . . ?
B11 B12 B17 B20 63.4(3) . . . . ?
B11 B12 B17 C24 97.7(3) . . . . ?
B11 B12 B17 C25 2.2(3) . . . . ?
B11 B12 C24 B16 39.9(3) . . . . ?
B11 B12 C24 B17 -101.7(3) . . . . ?
B11 B12 C24 B18 3.4(3) . . . . ?
B11 B12 C24 B20 -64.3(3) . . . . ?
B11 B12 C24 C21 148.6(3) . . . . ?
B11 B13 B14 B15 37.7(3) . . . . ?
B11 B13 B14 B19 100.8(3) . . . . ?
B11 B13 B14 C25 134.9(3) . . . . ?
B11 B13 B17 B12 37.5(2) . . . . ?
B11 B13 B17 B20 -63.4(3) . . . . ?
B11 B13 B17 C24 -1.7(3) . . . . ?
B11 B13 B17 C25 -97.2(3) . . . . ?
B11 B13 C25 B14 -39.5(3) . . . . ?
B11 B13 C25 B17 102.0(3) . . . . ?
B11 B13 C25 B19 -3.0(3) . . . . ?
B11 B13 C25 B20 65.0(3) . . . . ?
B11 B13 C25 C26 -148.1(3) . . . . ?
B11 B14 B15 B16 37.7(3) . . . . ?
B11 B14 B15 B18 101.2(3) . . . . ?
B11 B14 B15 B19 138.6(3) . . . . ?
B11 B14 B19 B15 -37.3(3) . . . . ?
B11 B14 B19 B18 0.7(4) . . . . ?
B11 B14 B19 B20 63.9(3) . . . . ?
B11 B14 B19 C25 97.6(3) . . . . ?
B11 B14 C25 B13 39.5(3) . . . . ?
B11 B14 C25 B17 3.0(4) . . . . ?
B11 B14 C25 B19 -102.2(3) . . . . ?
B11 B14 C25 B20 -65.8(3) . . . . ?
B11 B14 C25 C26 149.6(3) . . . . ?
B11 B15 B16 B12 37.3(3) . . . . ?
B11 B15 B16 B18 137.9(3) . . . . ?
B11 B15 B16 C24 99.1(3) . . . . ?
B11 B15 B18 B16 -37.7(3) . . . . ?
B11 B15 B18 B19 100.3(3) . . . . ?
B11 B15 B18 B20 62.7(3) . . . . ?
B11 B15 B18 C24 1.0(3) . . . . ?
B11 B15 B19 B14 36.8(3) . . . . ?
B11 B15 B19 B18 -101.0(3) . . . . ?
B11 B15 B19 B20 -63.6(3) . . . . ?
B11 B15 B19 C25 -2.4(3) . . . . ?
B11 B16 B18 B15 37.9(3) . . . . ?
B11 B16 B18 B19 0.3(4) . . . . ?
B11 B16 B18 B20 -63.3(3) . . . . ?
B11 B16 B18 C24 -97.3(3) . . . . ?
B11 B16 C24 B12 -39.7(2) . . . . ?
B11 B16 C24 B17 -3.1(3) . . . . ?
B11 B16 C24 B18 102.1(3) . . . . ?
B11 B16 C24 B20 65.8(3) . . . . ?
B11 B16 C24 C21 -149.4(3) . . . . ?
B12 B11 B13 B14 -137.6(3) . . . . ?
B12 B11 B13 B17 -37.4(2) . . . . ?
B12 B11 B13 C25 -98.7(3) . . . . ?
B12 B11 B14 B13 37.8(3) . . . . ?
B12 B11 B14 B15 -100.3(3) . . . . ?
B12 B11 B14 B19 -63.4(4) . . . . ?
B12 B11 B14 C25 -1.5(4) . . . . ?
B12 B11 B15 B14 100.8(3) . . . . ?
B12 B11 B15 B16 -36.9(3) . . . . ?
B12 B11 B15 B18 1.0(4) . . . . ?
B12 B11 B15 B19 63.8(3) . . . . ?
B12 B11 B16 B15 138.5(3) . . . . ?
B12 B11 B16 B18 100.9(3) . . . . ?
B12 B11 B16 C24 39.2(2) . . . . ?
B12 B13 B14 B11 -37.9(3) . . . . ?
B12 B13 B14 B15 -0.3(4) . . . . ?
B12 B13 B14 B19 62.9(3) . . . . ?
B12 B13 B14 C25 96.9(3) . . . . ?
B12 B13 B17 B20 -100.9(3) . . . . ?
B12 B13 B17 C24 -39.2(2) . . . . ?
B12 B13 B17 C25 -134.7(3) . . . . ?
B12 B13 C25 B14 -102.0(3) . . . . ?
B12 B13 C25 B17 39.5(2) . . . . ?
B12 B13 C25 B19 -65.6(3) . . . . ?
B12 B13 C25 B20 2.4(4) . . . . ?
B12 B13 C25 C26 149.4(3) . . . . ?
B12 B16 B18 B15 101.4(3) . . . . ?
B12 B16 B18 B19 63.8(3) . . . . ?
B12 B16 B18 B20 0.2(4) . . . . ?
B12 B16 B18 C24 -33.8(2) . . . . ?
B12 B16 C24 B17 36.6(2) . . . . ?
B12 B16 C24 B18 141.9(3) . . . . ?
B12 B16 C24 B20 105.5(3) . . . . ?
B12 B16 C24 C21 -109.7(3) . . . . ?
B12 B17 B20 B18 0.5(3) . . . . ?
B12 B17 B20 B19 -63.1(3) . . . . ?
B12 B17 B20 C24 34.6(2) . . . . ?
B12 B17 B20 C25 -97.9(3) . . . . ?
B12 B17 C24 B16 -36.5(3) . . . . ?
B12 B17 C24 B18 -105.0(3) . . . . ?
B12 B17 C24 B20 -141.2(3) . . . . ?
B12 B17 C24 C21 109.5(3) . . . . ?
B12 B17 C25 B13 -39.9(2) . . . . ?
B12 B17 C25 B14 -3.3(3) . . . . ?
B12 B17 C25 B19 64.8(3) . . . . ?
B12 B17 C25 B20 101.7(3) . . . . ?
B12 B17 C25 C26 -149.5(3) . . . . ?
B13 B11 B12 B16 138.1(3) . . . . ?
B13 B11 B12 B17 37.5(3) . . . . ?
B13 B11 B12 C24 98.7(3) . . . . ?
B13 B11 B14 B15 -138.1(3) . . . . ?
B13 B11 B14 B19 -101.2(3) . . . . ?
B13 B11 B14 C25 -39.2(2) . . . . ?
B13 B11 B15 B14 37.6(3) . . . . ?
B13 B11 B15 B16 -100.1(3) . . . . ?
B13 B11 B15 B18 -62.2(3) . . . . ?
B13 B11 B15 B19 0.6(4) . . . . ?
B13 B11 B16 B12 -37.3(2) . . . . ?
B13 B11 B16 B15 101.2(3) . . . . ?
B13 B11 B16 B18 63.6(3) . . . . ?
B13 B11 B16 C24 1.9(3) . . . . ?
B13 B12 B16 B11 37.5(3) . . . . ?
B13 B12 B16 B15 0.0(4) . . . . ?
B13 B12 B16 B18 -63.4(3) . . . . ?
B13 B12 B16 C24 -97.2(3) . . . . ?
B13 B12 B17 B20 100.8(3) . . . . ?
B13 B12 B17 C24 135.1(3) . . . . ?
B13 B12 B17 C25 39.6(2) . . . . ?
B13 B12 C24 B16 102.4(3) . . . . ?
B13 B12 C24 B17 -39.3(2) . . . . ?
B13 B12 C24 B18 65.8(3) . . . . ?
B13 B12 C24 B20 -1.9(4) . . . . ?
B13 B12 C24 C21 -149.0(3) . . . . ?
B13 B14 B15 B11 -37.4(3) . . . . ?
B13 B14 B15 B16 0.3(4) . . . . ?
B13 B14 B15 B18 63.8(3) . . . . ?
B13 B14 B15 B19 101.1(3) . . . . ?
B13 B14 B19 B15 -100.7(3) . . . . ?
B13 B14 B19 B18 -62.8(3) . . . . ?
B13 B14 B19 B20 0.5(4) . . . . ?
B13 B14 B19 C25 34.1(2) . . . . ?
B13 B14 C25 B17 -36.5(3) . . . . ?
B13 B14 C25 B19 -141.8(3) . . . . ?
B13 B14 C25 B20 -105.3(3) . . . . ?
B13 B14 C25 C26 110.1(3) . . . . ?
B13 B17 B20 B18 64.1(3) . . . . ?
B13 B17 B20 B19 0.5(3) . . . . ?
B13 B17 B20 C24 98.2(3) . . . . ?
B13 B17 B20 C25 -34.3(2) . . . . ?
B13 B17 C24 B12 39.6(2) . . . . ?
B13 B17 C24 B16 3.0(3) . . . . ?
B13 B17 C24 B18 -65.4(3) . . . . ?
B13 B17 C24 B20 -101.6(3) . . . . ?
B13 B17 C24 C21 149.0(3) . . . . ?
B13 B17 C25 B14 36.6(3) . . . . ?
B13 B17 C25 B19 104.7(3) . . . . ?
B13 B17 C25 B20 141.6(3) . . . . ?
B13 B17 C25 C26 -109.6(3) . . . . ?
B13 C25 C26 C27 -63.7(5) . . . . ?
B13 C25 C26 C31 117.3(4) . . . . ?
B14 B11 B12 B13 -37.9(3) . . . . ?
B14 B11 B12 B16 100.2(3) . . . . ?
B14 B11 B12 B17 -0.5(4) . . . . ?
B14 B11 B12 C24 60.8(3) . . . . ?
B14 B11 B13 B12 137.6(3) . . . . ?
B14 B11 B13 B17 100.2(3) . . . . ?
B14 B11 B13 C25 38.9(2) . . . . ?
B14 B11 B15 B16 -137.6(3) . . . . ?
B14 B11 B15 B18 -99.8(3) . . . . ?
B14 B11 B15 B19 -37.0(3) . . . . ?
B14 B11 B16 B12 -100.7(3) . . . . ?
B14 B11 B16 B15 37.7(3) . . . . ?
B14 B11 B16 B18 0.1(4) . . . . ?
B14 B11 B16 C24 -61.5(3) . . . . ?
B14 B13 B17 B12 100.8(3) . . . . ?
B14 B13 B17 B20 -0.2(4) . . . . ?
B14 B13 B17 C24 61.6(3) . . . . ?
B14 B13 B17 C25 -33.9(2) . . . . ?
B14 B13 C25 B17 141.5(3) . . . . ?
B14 B13 C25 B19 36.5(3) . . . . ?
B14 B13 C25 B20 104.5(3) . . . . ?
B14 B13 C25 C26 -108.6(3) . . . . ?
B14 B15 B16 B11 -37.4(3) . . . . ?
B14 B15 B16 B12 -0.2(4) . . . . ?
B14 B15 B16 B18 100.4(3) . . . . ?
B14 B15 B16 C24 61.7(3) . . . . ?
B14 B15 B18 B16 -100.5(3) . . . . ?
B14 B15 B18 B19 37.6(2) . . . . ?
B14 B15 B18 B20 0.0(3) . . . . ?
B14 B15 B18 C24 -61.8(3) . . . . ?
B14 B15 B19 B18 -137.7(3) . . . . ?
B14 B15 B19 B20 -100.4(3) . . . . ?
B14 B15 B19 C25 -39.1(2) . . . . ?
B14 B19 B20 B17 -0.6(3) . . . . ?
B14 B19 B20 B18 -101.4(3) . . . . ?
B14 B19 B20 C24 -61.9(3) . . . . ?
B14 B19 B20 C25 33.9(2) . . . . ?
B14 B19 C25 B13 -36.4(3) . . . . ?
B14 B19 C25 B17 -104.4(3) . . . . ?
B14 B19 C25 B20 -141.7(3) . . . . ?
B14 B19 C25 C26 109.2(3) . . . . ?
B14 C25 C26 C27 -135.7(4) . . . . ?
B14 C25 C26 C31 45.3(5) . . . . ?
B15 B11 B12 B13 -101.3(3) . . . . ?
B15 B11 B12 B16 36.8(3) . . . . ?
B15 B11 B12 B17 -63.9(3) . . . . ?
B15 B11 B12 C24 -2.6(3) . . . . ?
B15 B11 B13 B12 100.0(3) . . . . ?
B15 B11 B13 B14 -37.6(3) . . . . ?
B15 B11 B13 B17 62.7(3) . . . . ?
B15 B11 B13 C25 1.4(3) . . . . ?
B15 B11 B14 B13 138.1(3) . . . . ?
B15 B11 B14 B19 36.9(3) . . . . ?
B15 B11 B14 C25 98.9(3) . . . . ?
B15 B11 B16 B12 -138.5(3) . . . . ?
B15 B11 B16 B18 -37.6(3) . . . . ?
B15 B11 B16 C24 -99.3(3) . . . . ?
B15 B14 B19 B18 38.0(3) . . . . ?
B15 B14 B19 B20 101.2(3) . . . . ?
B15 B14 B19 C25 134.8(3) . . . . ?
B15 B14 C25 B13 102.4(3) . . . . ?
B15 B14 C25 B17 65.9(3) . . . . ?
B15 B14 C25 B19 -39.3(2) . . . . ?
B15 B14 C25 B20 -2.9(3) . . . . ?
B15 B14 C25 C26 -147.5(3) . . . . ?
B15 B16 B18 B19 -37.6(3) . . . . ?
B15 B16 B18 B20 -101.2(3) . . . . ?
B15 B16 B18 C24 -135.2(3) . . . . ?
B15 B16 C24 B12 -102.7(3) . . . . ?
B15 B16 C24 B17 -66.1(3) . . . . ?
B15 B16 C24 B18 39.2(3) . . . . ?
B15 B16 C24 B20 2.9(4) . . . . ?
B15 B16 C24 C21 147.7(3) . . . . ?
B15 B18 B19 B14 -38.0(3) . . . . ?
B15 B18 B19 B20 -138.1(3) . . . . ?
B15 B18 B19 C25 -99.7(3) . . . . ?
B15 B18 B20 B17 -63.7(3) . . . . ?
B15 B18 B20 B19 37.6(2) . . . . ?
B15 B18 B20 C24 -97.3(3) . . . . ?
B15 B18 B20 C25 -1.7(3) . . . . ?
B15 B18 C24 B12 -2.8(3) . . . . ?
B15 B18 C24 B16 -39.2(3) . . . . ?
B15 B18 C24 B17 65.6(3) . . . . ?
B15 B18 C24 B20 102.3(3) . . . . ?
B15 B18 C24 C21 -148.4(3) . . . . ?
B15 B19 B20 B17 63.2(3) . . . . ?
B15 B19 B20 B18 -37.6(3) . . . . ?
B15 B19 B20 C24 1.9(3) . . . . ?
B15 B19 B20 C25 97.7(3) . . . . ?
B15 B19 C25 B13 3.4(3) . . . . ?
B15 B19 C25 B14 39.8(2) . . . . ?
B15 B19 C25 B17 -64.5(3) . . . . ?
B15 B19 C25 B20 -101.8(3) . . . . ?
B15 B19 C25 C26 149.1(3) . . . . ?
B16 B11 B12 B13 -138.1(3) . . . . ?
B16 B11 B12 B17 -100.6(3) . . . . ?
B16 B11 B12 C24 -39.3(2) . . . . ?
B16 B11 B13 B12 37.2(2) . . . . ?
B16 B11 B13 B14 -100.4(3) . . . . ?
B16 B11 B13 B17 -0.1(3) . . . . ?
B16 B11 B13 C25 -61.5(3) . . . . ?
B16 B11 B14 B13 100.7(3) . . . . ?
B16 B11 B14 B15 -37.5(3) . . . . ?
B16 B11 B14 B19 -0.5(4) . . . . ?
B16 B11 B14 C25 61.4(3) . . . . ?
B16 B11 B15 B14 137.6(3) . . . . ?
B16 B11 B15 B18 37.8(3) . . . . ?
B16 B11 B15 B19 100.7(3) . . . . ?
B16 B12 B13 B11 -37.6(3) . . . . ?
B16 B12 B13 B14 0.2(4) . . . . ?
B16 B12 B13 B17 100.5(3) . . . . ?
B16 B12 B13 C25 61.6(3) . . . . ?
B16 B12 B17 B13 -101.1(3) . . . . ?
B16 B12 B17 B20 -0.4(3) . . . . ?
B16 B12 B17 C24 34.0(2) . . . . ?
B16 B12 B17 C25 -61.5(3) . . . . ?
B16 B12 C24 B17 -141.7(3) . . . . ?
B16 B12 C24 B18 -36.5(3) . . . . ?
B16 B12 C24 B20 -104.2(3) . . . . ?
B16 B12 C24 C21 108.7(3) . . . . ?
B16 B15 B18 B19 138.0(3) . . . . ?
B16 B15 B18 B20 100.4(3) . . . . ?
B16 B15 B18 C24 38.7(2) . . . . ?
B16 B15 B19 B14 100.2(3) . . . . ?
B16 B15 B19 B18 -37.6(3) . . . . ?
B16 B15 B19 B20 -0.2(4) . . . . ?
B16 B15 B19 C25 61.0(3) . . . . ?
B16 B18 B19 B14 -0.6(4) . . . . ?
B16 B18 B19 B15 37.4(3) . . . . ?
B16 B18 B19 B20 -100.6(3) . . . . ?
B16 B18 B19 C25 -62.3(3) . . . . ?
B16 B18 B20 B17 -0.4(4) . . . . ?
B16 B18 B20 B19 100.9(3) . . . . ?
B16 B18 B20 C24 -34.0(2) . . . . ?
B16 B18 B20 C25 61.6(3) . . . . ?
B16 B18 C24 B12 36.4(3) . . . . ?
B16 B18 C24 B17 104.8(3) . . . . ?
B16 B18 C24 B20 141.5(3) . . . . ?
B16 B18 C24 C21 -109.2(3) . . . . ?
B17 B12 B13 B11 -138.1(3) . . . . ?
B17 B12 B13 B14 -100.3(3) . . . . ?
B17 B12 B13 C25 -38.9(2) . . . . ?
B17 B12 B16 B11 100.9(3) . . . . ?
B17 B12 B16 B15 63.5(3) . . . . ?
B17 B12 B16 B18 0.1(4) . . . . ?
B17 B12 B16 C24 -33.7(2) . . . . ?
B17 B12 C24 B16 141.7(3) . . . . ?
B17 B12 C24 B18 105.1(3) . . . . ?
B17 B12 C24 B20 37.5(3) . . . . ?
B17 B12 C24 C21 -109.6(3) . . . . ?
B17 B13 B14 B11 -101.0(3) . . . . ?
B17 B13 B14 B15 -63.3(3) . . . . ?
B17 B13 B14 B19 -0.2(4) . . . . ?
B17 B13 B14 C25 33.9(2) . . . . ?
B17 B13 C25 B14 -141.5(3) . . . . ?
B17 B13 C25 B19 -105.0(3) . . . . ?
B17 B13 C25 B20 -37.0(3) . . . . ?
B17 B13 C25 C26 109.9(3) . . . . ?
B17 B20 C24 B12 -37.2(3) . . . . ?
B17 B20 C24 B16 -105.3(3) . . . . ?
B17 B20 C24 B18 -141.9(3) . . . . ?
B17 B20 C24 C21 110.0(3) . . . . ?
B17 B20 C25 B13 36.7(3) . . . . ?
B17 B20 C25 B14 104.8(3) . . . . ?
B17 B20 C25 B19 141.3(3) . . . . ?
B17 B20 C25 C26 -110.6(3) . . . . ?
B17 C25 C26 C27 8.6(5) . . . . ?
B17 C25 C26 C31 -170.5(4) . . . . ?
B18 B15 B16 B11 -137.9(3) . . . . ?
B18 B15 B16 B12 -100.6(3) . . . . ?
B18 B15 B16 C24 -38.7(2) . . . . ?
B18 B15 B19 B14 137.7(3) . . . . ?
B18 B15 B19 B20 37.4(3) . . . . ?
B18 B15 B19 C25 98.6(3) . . . . ?
B18 B16 C24 B12 -141.9(3) . . . . ?
B18 B16 C24 B17 -105.3(3) . . . . ?
B18 B16 C24 B20 -36.3(3) . . . . ?
B18 B16 C24 C21 108.5(3) . . . . ?
B18 B19 B20 B17 100.8(3) . . . . ?
B18 B19 B20 C24 39.5(2) . . . . ?
B18 B19 B20 C25 135.3(3) . . . . ?
B18 B19 C25 B13 66.2(3) . . . . ?
B18 B19 C25 B14 102.6(3) . . . . ?
B18 B19 C25 B17 -1.8(4) . . . . ?
B18 B19 C25 B20 -39.0(3) . . . . ?
B18 B19 C25 C26 -148.2(3) . . . . ?
B18 B20 C24 B12 104.7(3) . . . . ?
B18 B20 C24 B16 36.7(3) . . . . ?
B18 B20 C24 B17 141.9(3) . . . . ?
B18 B20 C24 C21 -108.1(3) . . . . ?
B18 B20 C25 B13 -65.2(3) . . . . ?
B18 B20 C25 B14 2.9(3) . . . . ?
B18 B20 C25 B17 -101.9(3) . . . . ?
B18 B20 C25 B19 39.4(2) . . . . ?
B18 B20 C25 C26 147.5(3) . . . . ?
B19 B14 B15 B11 -138.6(3) . . . . ?
B19 B14 B15 B16 -100.9(3) . . . . ?
B19 B14 B15 B18 -37.3(2) . . . . ?
B19 B14 C25 B13 141.8(3) . . . . ?
B19 B14 C25 B17 105.2(3) . . . . ?
B19 B14 C25 B20 36.4(2) . . . . ?
B19 B14 C25 C26 -108.2(3) . . . . ?
B19 B15 B16 B11 -100.6(3) . . . . ?
B19 B15 B16 B12 -63.4(4) . . . . ?
B19 B15 B16 B18 37.2(3) . . . . ?
B19 B15 B16 C24 -1.5(4) . . . . ?
B19 B15 B18 B16 -138.0(3) . . . . ?
B19 B15 B18 B20 -37.6(2) . . . . ?
B19 B15 B18 C24 -99.3(3) . . . . ?
B19 B18 B20 B17 -101.4(3) . . . . ?
B19 B18 B20 C24 -134.9(3) . . . . ?
B19 B18 B20 C25 -39.3(2) . . . . ?
B19 B18 C24 B12 -65.5(3) . . . . ?
B19 B18 C24 B16 -101.9(3) . . . . ?
B19 B18 C24 B17 2.9(4) . . . . ?
B19 B18 C24 B20 39.6(3) . . . . ?
B19 B18 C24 C21 148.8(3) . . . . ?
B19 B20 C24 B12 65.1(3) . . . . ?
B19 B20 C24 B16 -3.0(3) . . . . ?
B19 B20 C24 B17 102.3(3) . . . . ?
B19 B20 C24 B18 -39.6(2) . . . . ?
B19 B20 C24 C21 -147.7(3) . . . . ?
B19 B20 C25 B13 -104.6(3) . . . . ?
B19 B20 C25 B14 -36.5(3) . . . . ?
B19 B20 C25 B17 -141.3(3) . . . . ?
B19 B20 C25 C26 108.1(3) . . . . ?
B19 C25 C26 C27 152.8(4) . . . . ?
B19 C25 C26 C31 -26.2(5) . . . . ?
B20 B17 C24 B12 141.2(3) . . . . ?
B20 B17 C24 B16 104.7(3) . . . . ?
B20 B17 C24 B18 36.2(3) . . . . ?
B20 B17 C24 C21 -109.4(3) . . . . ?
B20 B17 C25 B13 -141.6(3) . . . . ?
B20 B17 C25 B14 -105.0(3) . . . . ?
B20 B17 C25 B19 -36.9(3) . . . . ?
B20 B17 C25 C26 108.9(3) . . . . ?
B20 B18 B19 B14 100.0(3) . . . . ?
B20 B18 B19 B15 138.1(3) . . . . ?
B20 B18 B19 C25 38.4(2) . . . . ?
B20 B18 C24 B12 -105.1(3) . . . . ?
B20 B18 C24 B16 -141.5(3) . . . . ?
B20 B18 C24 B17 -36.7(3) . . . . ?
B20 B18 C24 C21 109.3(3) . . . . ?
B20 B19 C25 B13 105.2(3) . . . . ?
B20 B19 C25 B14 141.7(3) . . . . ?
B20 B19 C25 B17 37.3(3) . . . . ?
B20 B19 C25 C26 -109.1(3) . . . . ?
B20 C25 C26 C27 81.6(4) . . . . ?
B20 C25 C26 C31 -97.4(5) . . . . ?
C1 C2 C3 C4 -176.2(4) . . . . ?
C1 C2 C7 C6 176.0(4) . . . . ?
C2 C1 O1 Ni1 -178.5(2) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C2 C7 C6 -3.1(6) . . . . ?
C3 C4 C5 C6 -3.0(6) . . . . ?
C3 C4 C5 C8 174.9(3) . . . . ?
C4 C5 C6 C7 2.7(6) . . . . ?
C4 C5 C8 B1 -63.9(4) . . . . ?
C4 C5 C8 B2 -136.7(3) . . . . ?
C4 C5 C8 B3 150.8(3) . . . . ?
C4 C5 C8 B4 7.3(5) . . . 2_656 ?
C4 C5 C8 B4 79.4(4) . . . . ?
C5 C6 C7 C2 0.3(7) . . . . ?
C6 C5 C8 B1 114.0(4) . . . . ?
C6 C5 C8 B2 41.2(5) . . . . ?
C6 C5 C8 B3 -31.3(5) . . . . ?
C6 C5 C8 B4 -174.8(3) . . . 2_656 ?
C6 C5 C8 B4 -102.7(4) . . . . ?
C7 C2 C3 C4 2.8(6) . . . . ?
C8 B1 B2 B3 -34.8(2) . . . . ?
C8 B1 B2 B5 -135.9(3) . . . 2_656 ?
C8 B1 B2 B5 -98.3(3) . . . . ?
C8 B2 B3 B1 -97.9(3) . . . 2_656 ?
C8 B2 B3 B4 -34.6(2) . . . . ?
C8 B2 B3 B5 -135.8(3) . . . . ?
C8 B2 B5 B1 1.2(3) . . . 2_656 ?
C8 B2 B5 B2 -62.1(3) . . . 2_656 ?
C8 B2 B5 B3 38.7(2) . . . . ?
C8 B2 B5 B5 -100.0(2) . . . 2_656 ?
C8 B3 B4 B1 -135.7(3) . . . 2_656 ?
C8 B3 B4 B4 -34.9(3) . . . 2_656 ?
C8 B3 B4 C8 -96.5(2) . . . 2_656 ?
C8 B3 B5 B1 99.5(3) . . . 2_656 ?
C8 B3 B5 B2 -38.3(2) . . . . ?
C8 B3 B5 B2 61.9(3) . . . 2_656 ?
C8 B3 B5 B5 -1.5(4) . . . 2_656 ?
C8 B4 C8 B1 -3.8(4) 2_656 . . . ?
C8 B4 C8 B2 63.9(3) 2_656 . . . ?
C8 B4 C8 B3 100.7(2) 2_656 . . . ?
C8 B4 C8 B4 -40.0(3) 2_656 . . 2_656 ?
C8 B4 C8 C5 -149.5(3) 2_656 . . . ?
C8 C5 C6 C7 -175.3(4) . . . . ?
C9 C10 C11 C12 176.4(4) . . . . ?
C9 C10 C15 C14 -176.5(4) . . . . ?
C10 C9 O3 Ni1 171.2(2) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C11 C10 C15 C14 4.2(7) . . . . ?
C11 C12 C13 C14 4.8(6) . . . . ?
C11 C12 C13 C16 -174.5(4) . . . . ?
C12 C13 C14 C15 -4.9(7) . . . . ?
C12 C13 C16 B6 137.6(4) . . . . ?
C12 C13 C16 B7 -150.3(4) . . . . ?
C12 C13 C16 B8 -79.2(4) . . . . ?
C12 C13 C16 B8 -6.7(5) . . . 2 ?
C12 C13 C16 B9 64.7(5) . . . 2 ?
C13 C14 C15 C10 0.4(7) . . . . ?
C14 C13 C16 B6 -41.7(5) . . . . ?
C14 C13 C16 B7 30.4(5) . . . . ?
C14 C13 C16 B8 101.6(4) . . . . ?
C14 C13 C16 B8 174.1(3) . . . 2 ?
C14 C13 C16 B9 -114.5(4) . . . 2 ?
C15 C10 C11 C12 -4.3(6) . . . . ?
C16 B6 B7 B8 34.4(2) . . . . ?
C16 B6 B7 B9 97.7(3) . . . . ?
C16 B6 B7 B10 135.4(3) . . . 2 ?
C16 B6 B10 B6 -62.8(4) . . . 2 ?
C16 B6 B10 B7 0.9(4) . . . 2 ?
C16 B6 B10 B9 38.4(3) . . . 2 ?
C16 B6 B10 B10 -99.5(3) . . . 2 ?
C16 B7 B8 B8 35.3(3) . . . 2 ?
C16 B7 B8 B9 135.7(3) . . . . ?
C16 B7 B8 C16 96.8(3) . . . 2 ?
C16 B7 B9 B6 62.2(4) . . . 2 ?
C16 B7 B9 B8 -38.4(3) . . . . ?
C16 B7 B9 B10 99.3(3) . . . 2 ?
C16 B7 B9 C16 0.7(4) . . . 2 ?
C16 B8 B9 B6 -61.2(3) . . . 2 ?
C16 B8 B9 B6 35.1(3) 2 . . 2 ?
C16 B8 B9 B7 135.4(3) 2 . . . ?
C16 B8 B9 B7 39.2(2) . . . . ?
C16 B8 B9 B10 1.5(3) . . . 2 ?
C16 B8 B9 B10 97.8(3) 2 . . 2 ?
C16 B8 B9 C16 -96.3(3) . . . 2 ?
C16 B8 C16 B6 -64.3(3) 2 . . . ?
C16 B8 C16 B7 -100.8(3) 2 . . . ?
C16 B8 C16 B8 39.6(3) 2 . . 2 ?
C16 B8 C16 B9 3.5(4) 2 . . 2 ?
C16 B8 C16 C13 149.8(3) 2 . . . ?
C16 C13 C14 C15 174.4(4) . . . . ?
C17 C18 C19 C20 175.5(4) . . . . ?
C17 C18 C23 C22 -174.8(4) . . . . ?
C18 C17 O5 Ni2 -178.7(3) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C19 C18 C23 C22 4.5(6) . . . . ?
C19 C20 C21 C22 3.9(6) . . . . ?
C19 C20 C21 C24 -174.0(3) . . . . ?
C20 C21 C22 C23 -3.2(6) . . . . ?
C20 C21 C24 B12 -32.7(5) . . . . ?
C20 C21 C24 B16 39.1(4) . . . . ?
C20 C21 C24 B17 -105.1(4) . . . . ?
C20 C21 C24 B18 110.9(4) . . . . ?
C20 C21 C24 B20 -178.1(3) . . . . ?
C21 C22 C23 C18 -1.0(6) . . . . ?
C22 C21 C24 B12 149.4(3) . . . . ?
C22 C21 C24 B16 -138.7(3) . . . . ?
C22 C21 C24 B17 77.1(4) . . . . ?
C22 C21 C24 B18 -66.9(4) . . . . ?
C22 C21 C24 B20 4.0(5) . . . . ?
C23 C18 C19 C20 -3.8(6) . . . . ?
C24 B12 B13 B11 -99.5(3) . . . . ?
C24 B12 B13 B14 -61.7(3) . . . . ?
C24 B12 B13 B17 38.6(2) . . . . ?
C24 B12 B13 C25 -0.3(3) . . . . ?
C24 B12 B16 B11 134.6(3) . . . . ?
C24 B12 B16 B15 97.2(3) . . . . ?
C24 B12 B16 B18 33.8(2) . . . . ?
C24 B12 B17 B13 -135.1(3) . . . . ?
C24 B12 B17 B20 -34.3(2) . . . . ?
C24 B12 B17 C25 -95.5(3) . . . . ?
C24 B16 B18 B15 135.2(3) . . . . ?
C24 B16 B18 B19 97.6(3) . . . . ?
C24 B16 B18 B20 34.0(2) . . . . ?
C24 B17 B20 B18 -34.1(2) . . . . ?
C24 B17 B20 B19 -97.7(3) . . . . ?
C24 B17 B20 C25 -132.5(3) . . . . ?
C24 B17 C25 B13 -101.3(3) . . . . ?
C24 B17 C25 B14 -64.7(3) . . . . ?
C24 B17 C25 B19 3.4(4) . . . . ?
C24 B17 C25 B20 40.3(2) . . . . ?
C24 B17 C25 C26 149.1(3) . . . . ?
C24 B18 B19 B14 61.1(3) . . . . ?
C24 B18 B19 B15 99.1(3) . . . . ?
C24 B18 B19 B20 -39.0(2) . . . . ?
C24 B18 B19 C25 -0.6(3) . . . . ?
C24 B18 B20 B17 33.6(2) . . . . ?
C24 B18 B20 B19 134.9(3) . . . . ?
C24 B18 B20 C25 95.6(3) . . . . ?
C24 B20 C25 B13 -3.4(4) . . . . ?
C24 B20 C25 B14 64.7(3) . . . . ?
C24 B20 C25 B17 -40.1(2) . . . . ?
C24 B20 C25 B19 101.2(3) . . . . ?
C24 B20 C25 C26 -150.7(3) . . . . ?
C24 C21 C22 C23 174.6(4) . . . . ?
C25 B13 B14 B11 -134.9(3) . . . . ?
C25 B13 B14 B15 -97.2(3) . . . . ?
C25 B13 B14 B19 -34.0(2) . . . . ?
C25 B13 B17 B12 134.7(3) . . . . ?
C25 B13 B17 B20 33.7(2) . . . . ?
C25 B13 B17 C24 95.5(3) . . . . ?
C25 B14 B15 B11 -99.5(3) . . . . ?
C25 B14 B15 B16 -61.8(3) . . . . ?
C25 B14 B15 B18 1.7(3) . . . . ?
C25 B14 B15 B19 39.1(2) . . . . ?
C25 B14 B19 B15 -134.8(3) . . . . ?
C25 B14 B19 B18 -96.9(3) . . . . ?
C25 B14 B19 B20 -33.6(2) . . . . ?
C25 B17 B20 B18 98.4(3) . . . . ?
C25 B17 B20 B19 34.8(2) . . . . ?
C25 B17 B20 C24 132.5(3) . . . . ?
C25 B17 C24 B12 101.2(3) . . . . ?
C25 B17 C24 B16 64.7(3) . . . . ?
C25 B17 C24 B18 -3.8(4) . . . . ?
C25 B17 C24 B20 -40.0(2) . . . . ?
C25 B17 C24 C21 -149.3(3) . . . . ?
C25 B19 B20 B17 -34.4(2) . . . . ?
C25 B19 B20 B18 -135.3(3) . . . . ?
C25 B19 B20 C24 -95.8(3) . . . . ?
C25 B20 C24 B12 3.2(3) . . . . ?
C25 B20 C24 B16 -64.9(3) . . . . ?
C25 B20 C24 B17 40.4(2) . . . . ?
C25 B20 C24 B18 -101.5(3) . . . . ?
C25 B20 C24 C21 150.4(3) . . . . ?
C25 C26 C27 C28 177.2(4) . . . . ?
C25 C26 C31 C30 -178.0(5) . . . . ?
C26 C27 C28 C29 0.8(7) . . . . ?
C27 C26 C31 C30 3.0(8) . . . . ?
C27 C28 C29 C30 3.2(7) . . . . ?
C27 C28 C29 C32 -177.9(4) . . . . ?
C28 C29 C30 C31 -4.0(8) . . . . ?
C28 C29 C32 O7 -177.9(4) . . . . ?
C28 C29 C32 O8 1.5(6) . . . . ?
C29 C30 C31 C26 1.0(9) . . . . ?
C29 C32 O7 Ni2 -168.5(2) . . . 4 ?
C30 C29 C32 O7 1.0(6) . . . . ?
C30 C29 C32 O8 -179.6(4) . . . . ?
C31 C26 C27 C28 -3.8(6) . . . . ?
C32 C29 C30 C31 177.1(5) . . . . ?
N1 C35 O9 Ni2 178.2(6) . . . . ?
O9 C35 N1 C33 180.0 . . . . ?
O9 C35 N1 C34 0.0 . . . . ?
N2 C38 O10 Ni1 176.1(6) . . . . ?
O10 C38 N2 C36 180.0 . . . . ?
O10 C38 N2 C37 0.0 . . . . ?
N3 C41 O11 Ni1 -173.1(4) . . . . ?
O11 C41 N3 C39 180.0 . . . . ?
O11 C41 N3 C40 -0.1 . . . . ?
N4A C44A O12A Ni2 -131.3(6) . . . . ?
O12A C44A N4A C42A 0.1 . . . . ?
O12A C44A N4A C43A 180.0 . . . . ?
O12A C44B N4B C42B -5(3) . . . . ?
O12A C44B N4B C43B 175(3) . . . . ?
O1 C1 C2 C3 177.6(4) . . . . ?
O1 C1 C2 C7 -1.5(5) . . . . ?
O2 C1 C2 C3 -3.1(6) . . . . ?
O2 C1 C2 C7 177.8(4) . . . . ?
O2 C1 O1 Ni1 2.2(6) . . . . ?
O3 C9 C10 C11 -176.0(4) . . . . ?
O3 C9 C10 C15 4.7(5) . . . . ?
O4 C9 C10 C11 4.3(6) . . . . ?
O4 C9 C10 C15 -174.9(4) . . . . ?
O4 C9 O3 Ni1 -9.2(6) . . . . ?
O5 C17 C18 C19 -4.8(5) . . . . ?
O5 C17 C18 C23 174.5(4) . . . . ?
O6 C17 C18 C19 175.2(4) . . . . ?
O6 C17 C18 C23 -5.5(6) . . . . ?
O6 C17 O5 Ni2 1.3(6) . . . . ?
O8 C32 O7 Ni2 12.2(6) . . . 4 ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with silicon oil'
_olex2_submission_original_sample_id Ni10-5-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.356
_oxdiff_exptl_absorpt_empirical_full_min 0.765


_vrf_PLAT220_2023acc0031_a1_100k 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: A number of the disordered DMF_Water entities exhibit enlarged thermal ellipsoids, modelling these as split was tried, but did not improve the fit.
;
_vrf_PLAT430_2023acc0031_a1_100kA 
;
PROBLEM: Short Inter D...A Contact  O2       ..O4W      .       2.74 Ang.
RESPONSE: This short contact is a hydrogen bonding interaction (to a partially occupied water molecule).
;
_vrf_PLAT430_2023acc0031_a1_100kB 
;
PROBLEM: Short Inter D...A Contact  O4       ..O9W      .       2.79 Ang.
RESPONSE: This short contact is a hydrogen bonding interaction (to a partially occupied water molecule).
;
_vrf_PLAT430_2023acc0031_a1_100kC 
;
PROBLEM: Short Inter D...A Contact  O6       ..O6W      .       2.76 Ang.
RESPONSE: This short contact is a hydrogen bonding interaction (to a partially occupied water molecule).
;
_vrf_PLAT430_2023acc0031_a1_100kD 
;
PROBLEM: Short Inter D...A Contact  O8       ..O10W     .       2.81 Ang.
RESPONSE: This short contact is a hydrogen bonding interaction (to a partially occupied water molecule).
;
_vrf_PLAT430_2023acc0031_a1_100kE 
;
PROBLEM: Short Inter D...A Contact  O12A     ..O8W      .       2.81 Ang.
RESPONSE: This short contact is a hydrogen bonding interaction (to a partially occupied water molecule).
;
_vrf_PLAT430_2023acc0031_a1_100kF 
;
PROBLEM: Short Inter D...A Contact  O9W      ..O10W     .       2.83 Ang.
RESPONSE: This short contact is a hydrogen bonding interaction (to a partially occupied water molecule).
;
_vrf_PLAT041_2023acc0031_a1_100kG 
;
PROBLEM: Short Inter D...A Contact  O2       ..O4W      .       2.74 Ang.  
RESPONSE: Hydrogens for non-bridging water molecules are not included in the atom list, but are included in the formula
;
