# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2055852'
loop_
_audit_author_name
_audit_author_address
'Fabian Schorr'
;Institut fuer Anorganische Chemie Universitaet Wuerzburg, Am Hubland, Wuerzburg
Germany
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H18 B2 N2'
_chemical_formula_sum            'C10 H18 B2 N2'
_chemical_formula_weight         187.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.5863(7)
_cell_length_b                   5.6213(2)
_cell_length_c                   11.9738(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1183.70(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2903
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      26.70


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_F_000             408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.526
_exptl_crystal_size_mid          0.483
_exptl_crystal_size_min          0.206
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.2200
1.00 0.00 1.00 0.0430
-1.00 -1.00 1.00 0.1470
1.00 1.00 -1.00 0.2630
1.00 1.00 0.00 0.2520
-1.00 -1.00 0.00 0.1650
-1.00 -1.00 -1.00 0.1650
1.00 1.00 1.00 0.2420
0.00 0.00 1.00 0.0380
0.00 0.00 -1.00 0.2410
0.00 1.00 1.00 0.2510
0.00 -1.00 -1.00 0.1700
0.00 -1.00 0.00 0.1640
0.00 1.00 0.00 0.2630
0.00 1.00 -1.00 0.2810
1.00 -1.00 -1.00 0.1690
1.00 -1.00 0.00 0.1560
-1.00 1.00 0.00 0.2520
1.00 -1.00 1.00 0.1310
-1.00 0.00 1.00 0.0420
1.00 0.00 -1.00 0.1990
1.00 0.00 0.00 0.0900
-1.00 0.00 0.00 0.1030

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            7441
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.595
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1162
_reflns_number_gt                969
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+0.3996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1162
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.42424(5) 0.58356(17) 0.14975(8) 0.0197(3) Uani 1 1 d . . . . .
B1 B 0.45292(7) 0.4284(2) 0.22989(11) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.39856(6) 0.2446(2) 0.28351(10) 0.0204(3) Uani 1 1 d . . . . .
C2 C 0.36120(6) 0.0927(2) 0.32847(10) 0.0221(3) Uani 1 1 d . . . . .
C4 C 0.47061(7) 0.7628(2) 0.09356(10) 0.0242(3) Uani 1 1 d . . . . .
H4A H 0.449247 0.921065 0.107562 0.036 Uiso 1 1 calc R U . . .
H4B H 0.470986 0.731624 0.013042 0.036 Uiso 1 1 calc R U . . .
H4C H 0.522725 0.756116 0.122386 0.036 Uiso 1 1 calc R U . . .
C3 C 0.31733(7) -0.0942(2) 0.38399(12) 0.0282(3) Uani 1 1 d . . . . .
H3A H 0.320870 -0.073901 0.465118 0.042 Uiso 1 1 calc R U . . .
H3B H 0.337778 -0.250167 0.363144 0.042 Uiso 1 1 calc R U . . .
H3C H 0.263978 -0.083680 0.360907 0.042 Uiso 1 1 calc R U . . .
C5 C 0.34521(7) 0.5898(2) 0.11201(11) 0.0259(3) Uani 1 1 d . . . . .
H5A H 0.316719 0.460759 0.147741 0.039 Uiso 1 1 calc R U . . .
H5B H 0.343502 0.569907 0.030736 0.039 Uiso 1 1 calc R U . . .
H5C H 0.322430 0.742966 0.132247 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 B1 1.3916(16) . ?
N1 C4 1.4606(15) . ?
N1 C5 1.4619(15) . ?
B1 C1 1.5468(17) . ?
B1 B1 1.724(3) 3_655 ?
C1 C2 1.2044(17) . ?
C2 C3 1.4634(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 N1 C4 123.22(10) . . ?
B1 N1 C5 124.95(10) . . ?
C4 N1 C5 111.83(10) . . ?
N1 B1 C1 118.74(10) . . ?
N1 B1 B1 122.72(10) . 3_655 ?
C1 B1 B1 118.53(9) . 3_655 ?
C2 C1 B1 174.88(12) . . ?
C1 C2 C3 178.75(12) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 B1 C1 -179.70(10) . . . . ?
C5 N1 B1 C1 0.77(17) . . . . ?
C4 N1 B1 B1 -0.98(18) . . . 3_655 ?
C5 N1 B1 B1 179.49(11) . . . 3_655 ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.034



####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2055853'
loop_
_audit_author_name
_audit_author_address
'Fabian Schorr'
;Institut fuer Anorganische Chemie Universitaet Wuerzburg, Am Hubland, Wuerzburg
Germany
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H30 B2 N2 O Si2'
_chemical_formula_sum            'C14 H30 B2 N2 O Si2'
_chemical_formula_weight         320.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2232(6)
_cell_length_b                   10.2407(4)
_cell_length_c                   12.6695(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.201(3)
_cell_angle_gamma                90
_cell_volume                     2099.22(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3778
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.66


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.258
_exptl_absorpt_coefficient_mu    0.169
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6287
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.1000
0.00 1.00 0.00 0.1230
0.00 1.00 1.00 0.1910
0.00 -1.00 -1.00 0.0740
-1.00 -1.00 1.00 0.1310
-1.00 -1.00 0.00 0.0970
-1.00 -1.00 -1.00 0.0820
0.00 0.00 1.00 0.1620
0.00 0.00 -1.00 0.0690
1.00 0.00 1.00 0.1530
-1.00 0.00 -1.00 0.0520
1.00 0.00 0.00 0.0840
-1.00 0.00 0.00 0.1780
-1.00 0.00 1.00 0.1830
1.00 0.00 -1.00 0.0870
1.00 -1.00 1.00 0.1420
-1.00 1.00 -1.00 0.1040
-1.00 1.00 0.00 0.1480
1.00 -1.00 0.00 0.1030
0.00 -1.00 1.00 0.1300
0.00 1.00 -1.00 0.0860
-1.00 1.00 1.00 0.1620
1.00 -1.00 -1.00 0.1000

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            21725
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.259
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4126
_reflns_number_gt                2992
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The displacement parameters of atoms XXX 
and XXX of the residue YYY were restrained to the same value with similarity 
restraint SIMU.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²+0.4196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4126
_refine_ls_number_parameters     200
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.44442(3) 0.57983(5) 0.78775(4) 0.02435(16) Uani 1 1 d . . . . .
C1 C 0.33953(11) 0.33383(17) 0.80011(15) 0.0209(4) Uani 1 1 d . . . . .
N1 N 0.30736(10) 0.13280(14) 0.90811(14) 0.0256(4) Uani 1 1 d . . . . .
O1 O 0.24658(8) 0.14527(12) 0.73262(11) 0.0275(3) Uani 1 1 d . . . . .
B1 B 0.29419(13) 0.2018(2) 0.81331(18) 0.0224(5) Uani 1 1 d . . . . .
Si2 Si 0.08448(3) 0.60153(5) 0.66874(5) 0.02719(17) Uani 1 1 d . . . . .
C2 C 0.37923(11) 0.43286(18) 0.79270(16) 0.0238(4) Uani 1 1 d . . . . .
N2 N 0.18752(10) 0.11321(15) 0.55804(14) 0.0266(4) Uani 1 1 d . U . . .
B2 B 0.19965(13) 0.1921(2) 0.6468(2) 0.0250(5) Uani 1 1 d . U . . .
C7 C 0.26905(14) 0.00713(18) 0.92558(18) 0.0356(5) Uani 1 1 d . . . . .
H7A H 0.231745 -0.015427 0.863937 0.053 Uiso 1 1 calc R U . . .
H7B H 0.237590 0.011976 0.988617 0.053 Uiso 1 1 calc R U . . .
H7C H 0.311979 -0.059920 0.935985 0.053 Uiso 1 1 calc R U . . .
C6 C 0.36124(13) 0.1763(2) 0.99790(17) 0.0329(5) Uani 1 1 d . . . . .
H6A H 0.409526 0.118810 1.006573 0.049 Uiso 1 1 calc R U . . .
H6B H 0.331095 0.173645 1.062134 0.049 Uiso 1 1 calc R U . . .
H6C H 0.379422 0.265957 0.985557 0.049 Uiso 1 1 calc R U . . .
C5 C 0.44070(17) 0.6422(2) 0.65027(18) 0.0476(7) Uani 1 1 d . . . . .
H5A H 0.460893 0.574716 0.603740 0.071 Uiso 1 1 calc R U . . .
H5B H 0.475624 0.720019 0.647634 0.071 Uiso 1 1 calc R U . . .
H5C H 0.383600 0.664795 0.626671 0.071 Uiso 1 1 calc R U . . .
C4 C 0.40526(14) 0.7051(2) 0.87689(18) 0.0373(5) Uani 1 1 d . . . . .
H4A H 0.440423 0.782902 0.876391 0.056 Uiso 1 1 calc R U . . .
H4B H 0.406167 0.670229 0.948987 0.056 Uiso 1 1 calc R U . . .
H4C H 0.348470 0.728539 0.852444 0.056 Uiso 1 1 calc R U . . .
C3 C 0.55143(13) 0.5325(2) 0.8338(2) 0.0399(6) Uani 1 1 d . . . . .
H3A H 0.572051 0.467901 0.785044 0.060 Uiso 1 1 calc R U . . .
H3B H 0.551715 0.494685 0.904841 0.060 Uiso 1 1 calc R U . . .
H3C H 0.587063 0.609847 0.835683 0.060 Uiso 1 1 calc R U . . .
C8 C 0.15811(11) 0.32924(18) 0.65112(15) 0.0227(4) Uani 1 1 d . . . . .
C9 C 0.12693(11) 0.43578(18) 0.65731(16) 0.0245(4) Uani 1 1 d . . . . .
C10 C -0.01615(15) 0.5898(2) 0.7289(2) 0.0523(7) Uani 1 1 d . . . . .
H10A H -0.039142 0.677474 0.736530 0.078 Uiso 1 1 calc R U . . .
H10B H -0.007944 0.548590 0.798746 0.078 Uiso 1 1 calc R U . . .
H10C H -0.054518 0.537004 0.683337 0.078 Uiso 1 1 calc R U . . .
C11 C 0.07113(13) 0.67455(19) 0.53467(17) 0.0331(5) Uani 1 1 d . . . . .
H11A H 0.124007 0.672804 0.501925 0.050 Uiso 1 1 calc R U . . .
H11B H 0.052345 0.765090 0.540098 0.050 Uiso 1 1 calc R U . . .
H11C H 0.029985 0.624347 0.491117 0.050 Uiso 1 1 calc R U . . .
C12 C 0.16063(17) 0.6989(2) 0.7531(2) 0.0502(7) Uani 1 1 d . . . . .
H12A H 0.213538 0.700872 0.720443 0.075 Uiso 1 1 calc R U . . .
H12B H 0.168444 0.658809 0.823371 0.075 Uiso 1 1 calc R U . . .
H12C H 0.139983 0.788198 0.759905 0.075 Uiso 1 1 calc R U . . .
C13 C 0.22716(14) -0.01375(19) 0.5497(2) 0.0376(5) Uani 1 1 d . . . . .
H13A H 0.184830 -0.081036 0.535625 0.056 Uiso 1 1 calc R U . . .
H13B H 0.259370 -0.033617 0.616271 0.056 Uiso 1 1 calc R U . . .
H13C H 0.263935 -0.011958 0.491740 0.056 Uiso 1 1 calc R U . . .
C14 C 0.13512(13) 0.1467(2) 0.46448(18) 0.0353(5) Uani 1 1 d . . . . .
H14A H 0.166779 0.139048 0.401798 0.053 Uiso 1 1 calc R U . . .
H14B H 0.115342 0.236585 0.470626 0.053 Uiso 1 1 calc R U . . .
H14C H 0.087785 0.087044 0.457724 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C2 1.8431(19) . ?
Si1 C5 1.852(2) . ?
Si1 C4 1.852(2) . ?
Si1 C3 1.855(2) . ?
C1 C2 1.209(3) . ?
C1 B1 1.554(3) . ?
N1 B1 1.396(3) . ?
N1 C6 1.453(3) . ?
N1 C7 1.453(2) . ?
O1 B1 1.364(3) . ?
O1 B2 1.368(3) . ?
Si2 C9 1.8415(19) . ?
Si2 C11 1.854(2) . ?
Si2 C10 1.856(2) . ?
Si2 C12 1.863(2) . ?
N2 B2 1.387(3) . ?
N2 C14 1.448(3) . ?
N2 C13 1.458(2) . ?
B2 C8 1.560(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 C9 1.208(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Si1 C5 109.53(9) . . ?
C2 Si1 C4 108.76(9) . . ?
C5 Si1 C4 110.22(11) . . ?
C2 Si1 C3 107.58(9) . . ?
C5 Si1 C3 110.55(12) . . ?
C4 Si1 C3 110.15(11) . . ?
C2 C1 B1 175.90(19) . . ?
B1 N1 C6 124.29(16) . . ?
B1 N1 C7 122.62(17) . . ?
C6 N1 C7 113.08(17) . . ?
B1 O1 B2 134.32(16) . . ?
O1 B1 N1 118.18(17) . . ?
O1 B1 C1 122.35(18) . . ?
N1 B1 C1 119.28(17) . . ?
C9 Si2 C11 108.60(9) . . ?
C9 Si2 C10 108.52(10) . . ?
C11 Si2 C10 110.82(11) . . ?
C9 Si2 C12 107.60(10) . . ?
C11 Si2 C12 109.75(11) . . ?
C10 Si2 C12 111.43(13) . . ?
C1 C2 Si1 176.46(17) . . ?
B2 N2 C14 124.45(17) . . ?
B2 N2 C13 122.74(18) . . ?
C14 N2 C13 112.81(17) . . ?
O1 B2 N2 118.56(18) . . ?
O1 B2 C8 120.28(19) . . ?
N2 B2 C8 121.12(19) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C8 B2 178.2(2) . . ?
C8 C9 Si2 177.16(17) . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 O1 B1 N1 155.2(2) . . . . ?
B2 O1 B1 C1 -29.9(3) . . . . ?
C6 N1 B1 O1 175.42(17) . . . . ?
C7 N1 B1 O1 -3.2(3) . . . . ?
C6 N1 B1 C1 0.3(3) . . . . ?
C7 N1 B1 C1 -178.31(17) . . . . ?
B1 O1 B2 N2 152.9(2) . . . . ?
B1 O1 B2 C8 -29.4(3) . . . . ?
C14 N2 B2 O1 175.85(18) . . . . ?
C13 N2 B2 O1 -4.2(3) . . . . ?
C14 N2 B2 C8 -1.8(3) . . . . ?
C13 N2 B2 C8 178.13(17) . . . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 2055856'
loop_
_audit_author_name
_audit_author_address
'Fabian Schorr'
;Institut fuer Anorganische Chemie Universitaet Wuerzburg, Am Hubland, Wuerzburg
Germany
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_3c                  
;
PROBLEM: Short Inter D...A Contact  O2       ..O2       .       2.83 Ang.  
RESPONSE: short non-bonding distance between the atoms O2 of the carbonyle
function in adjacent unit cells
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 B2 Co4 N2 O12'
_chemical_formula_sum            'C20 H14 B2 Co4 N2 O12'
_chemical_formula_weight         731.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.582(3)
_cell_length_b                   14.6013(18)
_cell_length_c                   11.2104(17)
_cell_angle_alpha                90
_cell_angle_beta                 107.223(7)
_cell_angle_gamma                90
_cell_volume                     2748.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2982
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      23.24


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    2.433
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5901
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0400
1.00 -1.00 0.00 0.1140
1.00 1.00 -1.00 0.0610
-1.00 -1.00 1.00 0.1310
-1.00 0.00 1.00 0.1730
1.00 -1.00 -1.00 0.1290
0.00 -1.00 1.00 0.1350
0.00 0.00 -1.00 0.1390
0.00 1.00 0.00 0.0920
0.00 -1.00 0.00 0.1390
-1.00 -1.00 -1.00 0.1390
1.00 1.00 1.00 0.1650
1.00 -1.00 1.00 0.1190
1.00 0.00 1.00 0.1480
1.00 1.00 0.00 0.0930
-1.00 -1.00 0.00 0.1220
1.00 0.00 0.00 0.0420

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            18555
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.848
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2703
_reflns_number_gt                2097
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2703
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1 N 0.55264(15) 0.13195(16) 0.4083(2) 0.0200(6) Uani 1 1 d . . . . .
O1 O 0.27874(16) 0.13230(17) 0.3708(2) 0.0456(7) Uani 1 1 d . . . . .
C1 C 0.30391(19) 0.1985(2) 0.3451(3) 0.0266(8) Uani 1 1 d . . . . .
Co1 Co 0.44036(2) 0.33873(3) 0.51954(4) 0.01436(12) Uani 1 1 d . . . . .
B1 B 0.5064(2) 0.1972(2) 0.3282(3) 0.0140(7) Uani 1 1 d . . . . .
Co3 Co 0.34776(2) 0.30506(3) 0.31064(4) 0.01538(12) Uani 1 1 d . . . . .
O3 O 0.23596(13) 0.45679(17) 0.3035(2) 0.0403(7) Uani 1 1 d . . . . .
C3 C 0.27772(19) 0.3971(2) 0.3070(3) 0.0265(8) Uani 1 1 d . . . . .
C2 C 0.33115(17) 0.2985(2) 0.1449(3) 0.0202(7) Uani 1 1 d . . . . .
O2 O 0.32243(13) 0.29908(15) 0.0411(2) 0.0285(5) Uani 1 1 d . . . . .
O4 O 0.35808(14) 0.49996(14) 0.5820(2) 0.0323(6) Uani 1 1 d . . . . .
C4 C 0.38985(19) 0.4376(2) 0.5583(3) 0.0208(7) Uani 1 1 d . . . . .
C5 C 0.5405(2) 0.3651(2) 0.6088(3) 0.0201(7) Uani 1 1 d . . . . .
O5 O 0.60431(13) 0.38287(16) 0.6602(2) 0.0320(6) Uani 1 1 d . . . . .
O6 O 0.39499(14) 0.18717(15) 0.6588(2) 0.0324(6) Uani 1 1 d . . . . .
C6 C 0.41285(18) 0.2452(2) 0.6053(3) 0.0209(7) Uani 1 1 d . . . . .
C7 C 0.44876(17) 0.3684(2) 0.3559(3) 0.0140(7) Uani 1 1 d . . . . .
H7 H 0.4650(16) 0.421(2) 0.326(3) 0.021 Uiso 1 1 d . U . . .
C9 C 0.5728(2) 0.1300(2) 0.5438(3) 0.0315(9) Uani 1 1 d . . . . .
H9A H 0.628645 0.141853 0.579376 0.047 Uiso 1 1 calc R U . . .
H9B H 0.560311 0.070799 0.570265 0.047 Uiso 1 1 calc R U . . .
H9C H 0.542714 0.176008 0.571182 0.047 Uiso 1 1 calc R U . . .
C8 C 0.46527(16) 0.27919(19) 0.3735(2) 0.0125(6) Uani 1 1 d . . . . .
C10 C 0.5963(2) 0.0604(2) 0.3647(3) 0.0387(10) Uani 1 1 d . . . . .
H10A H 0.580551 0.001435 0.387047 0.058 Uiso 1 1 calc R U . . .
H10B H 0.652402 0.068638 0.402852 0.058 Uiso 1 1 calc R U . . .
H10C H 0.584469 0.064207 0.275568 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 B1 1.393(4) . ?
N1 C9 1.454(4) . ?
N1 C10 1.463(4) . ?
O1 C1 1.135(4) . ?
C1 Co3 1.828(3) . ?
Co1 C5 1.790(3) . ?
Co1 C4 1.813(3) . ?
Co1 C6 1.816(3) . ?
Co1 C7 1.932(3) . ?
Co1 C8 2.014(3) . ?
Co1 Co3 2.4737(6) . ?
B1 C8 1.559(4) . ?
B1 B1 1.701(6) 2_655 ?
Co3 C2 1.796(3) . ?
Co3 C3 1.815(4) . ?
Co3 C7 1.932(3) . ?
Co3 C8 2.011(3) . ?
O3 C3 1.133(4) . ?
C2 O2 1.128(3) . ?
O4 C4 1.141(3) . ?
C5 O5 1.130(3) . ?
O6 C6 1.135(3) . ?
C7 C8 1.336(4) . ?
C7 H7 0.91(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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 N1 C9 127.0(3) . . ?
B1 N1 C10 122.4(3) . . ?
C9 N1 C10 110.2(2) . . ?
O1 C1 Co3 177.4(3) . . ?
C5 Co1 C4 99.53(14) . . ?
C5 Co1 C6 103.74(13) . . ?
C4 Co1 C6 104.22(13) . . ?
C5 Co1 C7 98.26(13) . . ?
C4 Co1 C7 103.26(13) . . ?
C6 Co1 C7 141.09(13) . . ?
C5 Co1 C8 97.63(13) . . ?
C4 Co1 C8 141.10(12) . . ?
C6 Co1 C8 105.19(12) . . ?
C7 Co1 C8 39.53(12) . . ?
C5 Co1 Co3 146.57(10) . . ?
C4 Co1 Co3 98.80(10) . . ?
C6 Co1 Co3 98.51(10) . . ?
C7 Co1 Co3 50.19(9) . . ?
C8 Co1 Co3 52.04(8) . . ?
N1 B1 C8 123.6(3) . . ?
N1 B1 B1 122.5(2) . 2_655 ?
C8 B1 B1 113.8(2) . 2_655 ?
C2 Co3 C3 96.60(14) . . ?
C2 Co3 C1 102.92(14) . . ?
C3 Co3 C1 107.99(15) . . ?
C2 Co3 C7 98.78(13) . . ?
C3 Co3 C7 102.50(14) . . ?
C1 Co3 C7 139.86(14) . . ?
C2 Co3 C8 100.82(12) . . ?
C3 Co3 C8 140.07(13) . . ?
C1 Co3 C8 102.71(13) . . ?
C7 Co3 C8 39.56(12) . . ?
C2 Co3 Co1 148.20(10) . . ?
C3 Co3 Co1 97.25(10) . . ?
C1 Co3 Co1 99.77(10) . . ?
C7 Co3 Co1 50.21(8) . . ?
C8 Co3 Co1 52.12(8) . . ?
O3 C3 Co3 177.3(3) . . ?
O2 C2 Co3 176.2(3) . . ?
O4 C4 Co1 179.6(3) . . ?
O5 C5 Co1 176.8(3) . . ?
O6 C6 Co1 179.3(3) . . ?
C8 C7 Co3 73.43(18) . . ?
C8 C7 Co1 73.51(17) . . ?
Co3 C7 Co1 79.60(11) . . ?
C8 C7 H7 142.3(18) . . ?
Co3 C7 H7 131.9(18) . . ?
Co1 C7 H7 131.0(19) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 B1 143.4(3) . . ?
C7 C8 Co3 67.01(17) . . ?
B1 C8 Co3 123.9(2) . . ?
C7 C8 Co1 66.96(16) . . ?
B1 C8 Co1 146.1(2) . . ?
Co3 C8 Co1 75.84(10) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 B1 C8 -2.3(5) . . . . ?
C10 N1 B1 C8 -174.4(3) . . . . ?
C9 N1 B1 B1 174.5(3) . . . 2_655 ?
C10 N1 B1 B1 2.4(5) . . . 2_655 ?
Co3 C7 C8 B1 116.4(4) . . . . ?
Co1 C7 C8 B1 -159.8(4) . . . . ?
Co1 C7 C8 Co3 83.78(9) . . . . ?
Co3 C7 C8 Co1 -83.78(9) . . . . ?
N1 B1 C8 C7 139.3(4) . . . . ?
B1 B1 C8 C7 -37.8(6) 2_655 . . . ?
N1 B1 C8 Co3 -124.2(3) . . . . ?
B1 B1 C8 Co3 58.8(3) 2_655 . . . ?
N1 B1 C8 Co1 -6.1(6) . . . . ?
B1 B1 C8 Co1 176.8(3) 2_655 . . . ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2055859'
loop_
_audit_author_name
_audit_author_address
'Fabian Schorr'
;Institut fuer Anorganische Chemie Universitaet Wuerzburg, Am Hubland, Wuerzburg
Germany
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H18 B2 N2 O'
_chemical_formula_sum            'C10 H18 B2 N2 O'
_chemical_formula_weight         203.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.1518(12)
_cell_length_b                   6.7454(4)
_cell_length_c                   12.0546(8)
_cell_angle_alpha                90
_cell_angle_beta                 124.587(2)
_cell_angle_gamma                90
_cell_volume                     1215.12(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3438
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      26.75


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.729
_exptl_crystal_size_mid          0.434
_exptl_crystal_size_min          0.262
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7031
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -1.00 0.1300
-1.00 0.00 1.00 0.1310
0.00 -1.00 -1.00 0.3200
1.00 -1.00 -1.00 0.3430
1.00 0.00 0.00 0.1940
-1.00 0.00 0.00 0.2130
-1.00 1.00 0.00 0.2110
1.00 -1.00 0.00 0.3300
1.00 -1.00 1.00 0.2640
-1.00 1.00 -1.00 0.1750
1.00 0.00 1.00 0.1950
-1.00 -1.00 0.00 0.3520
1.00 1.00 0.00 0.2930
1.00 1.00 -1.00 0.2560
-1.00 -1.00 1.00 0.3020
0.00 0.00 1.00 0.1620
0.00 0.00 -1.00 0.1590

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            5915
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.403
_diffrn_reflns_theta_max         26.007
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1193
_reflns_number_gt                1067
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+1.0485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1193
_refine_ls_number_parameters     72
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.500000 0.41432(19) 0.250000 0.0218(3) Uani 1 2 d S T P . .
N1 N 0.59064(7) 0.40409(17) 0.16344(11) 0.0214(3) Uani 1 1 d . . . . .
C1 C 0.60464(9) 0.7040(2) 0.30466(13) 0.0218(3) Uani 1 1 d . . . . .
B1 B 0.56246(10) 0.5035(2) 0.23474(15) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.63815(9) 0.8547(2) 0.36667(13) 0.0216(3) Uani 1 1 d . . . . .
C4 C 0.55490(10) 0.2121(2) 0.09878(14) 0.0257(4) Uani 1 1 d . . . . .
H4A H 0.522511 0.226989 0.000893 0.039 Uiso 1 1 calc R U . . .
H4B H 0.513953 0.162541 0.120902 0.039 Uiso 1 1 calc R U . . .
H4C H 0.604225 0.118037 0.131124 0.039 Uiso 1 1 calc R U . . .
C3 C 0.67833(10) 1.0385(2) 0.44155(14) 0.0258(4) Uani 1 1 d . . . . .
H3A H 0.694007 1.123230 0.391833 0.039 Uiso 1 1 calc R U . . .
H3B H 0.732441 1.007558 0.530349 0.039 Uiso 1 1 calc R U . . .
H3C H 0.635498 1.107933 0.452682 0.039 Uiso 1 1 calc R U . . .
C5 C 0.65585(10) 0.4843(2) 0.14142(15) 0.0269(4) Uani 1 1 d . . . . .
H5A H 0.627645 0.502025 0.044592 0.040 Uiso 1 1 calc R U . . .
H5B H 0.706300 0.392275 0.177745 0.040 Uiso 1 1 calc R U . . .
H5C H 0.677480 0.612547 0.187105 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 B1 1.3849(16) 2_655 ?
O1 B1 1.3849(16) . ?
N1 B1 1.3960(19) . ?
N1 C5 1.4564(17) . ?
N1 C4 1.4597(17) . ?
C1 C2 1.203(2) . ?
C1 B1 1.547(2) . ?
C2 C3 1.4615(19) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 B1 128.51(16) 2_655 . ?
B1 N1 C5 123.61(12) . . ?
B1 N1 C4 123.21(11) . . ?
C5 N1 C4 113.14(11) . . ?
C2 C1 B1 175.60(13) . . ?
O1 B1 N1 119.13(13) . . ?
O1 B1 C1 119.78(12) . . ?
N1 B1 C1 120.96(12) . . ?
C1 C2 C3 179.65(18) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O1 B1 N1 -151.54(14) 2_655 . . . ?
B1 O1 B1 C1 32.61(9) 2_655 . . . ?
C5 N1 B1 O1 179.96(11) . . . . ?
C4 N1 B1 O1 2.5(2) . . . . ?
C5 N1 B1 C1 -4.3(2) . . . . ?
C4 N1 B1 C1 178.26(12) . . . . ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.040



####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2055858'
loop_
_audit_author_name
_audit_author_address
'Fabian Schorr'
;Institut fuer Anorganische Chemie Universitaet Wuerzburg, Am Hubland, Wuerzburg
Germany
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H30 B2 N2 Si2'
_chemical_formula_sum            'C14 H30 B2 N2 Si2'
_chemical_formula_weight         304.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.1055(15)
_cell_length_b                   5.9611(4)
_cell_length_c                   12.3603(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.971(3)
_cell_angle_gamma                90
_cell_volume                     2009.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3638
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      26.81


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.558
_exptl_crystal_size_mid          0.536
_exptl_crystal_size_min          0.494
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.2400
1.00 0.00 0.00 0.0790
1.00 0.00 1.00 0.1440
-1.00 0.00 -1.00 0.2200
-1.00 1.00 1.00 0.2670
1.00 -1.00 -1.00 0.2600
0.00 0.00 -1.00 0.2200
-1.00 1.00 -1.00 0.2840
1.00 -1.00 1.00 0.2120
1.00 -1.00 0.00 0.2090
-1.00 1.00 0.00 0.2680
0.00 1.00 1.00 0.2260
0.00 -1.00 -1.00 0.2810
-1.00 -1.00 1.00 0.2230
1.00 0.00 -1.00 0.2140
-1.00 0.00 1.00 0.2790

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            9390
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.493
_diffrn_reflns_theta_max         26.007
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1980
_reflns_number_gt                1743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+1.3364P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1980
_refine_ls_number_parameters     96
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.34059(2) 0.03603(7) 0.20984(3) 0.02046(15) Uani 1 1 d . . . . .
B1 B 0.47486(5) 0.4605(3) 0.19422(12) 0.0144(3) Uani 1 1 d . . . . .
N1 N 0.47126(4) 0.6169(2) 0.10889(9) 0.0170(3) Uani 1 1 d . . . . .
C1 C 0.43133(5) 0.2986(2) 0.19026(11) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.39645(5) 0.1832(2) 0.19605(12) 0.0204(3) Uani 1 1 d . . . . .
C4 C 0.50805(5) 0.7905(2) 0.11077(12) 0.0230(3) Uani 1 1 d . . . . .
H4A H 0.493386 0.938409 0.115070 0.035 Uiso 1 1 calc R U . . .
H4B H 0.519946 0.781105 0.042626 0.035 Uiso 1 1 calc R U . . .
H4C H 0.535513 0.768636 0.175861 0.035 Uiso 1 1 calc R U . . .
C3 C 0.42959(5) 0.6402(3) 0.01263(12) 0.0259(3) Uani 1 1 d . . . . .
H3A H 0.441041 0.629835 -0.056066 0.039 Uiso 1 1 calc R U . . .
H3B H 0.413913 0.786206 0.015603 0.039 Uiso 1 1 calc R U . . .
H3C H 0.405859 0.520339 0.013771 0.039 Uiso 1 1 calc R U . . .
C7 C 0.30972(7) -0.0970(4) 0.07600(16) 0.0504(6) Uani 1 1 d . . . . .
H7A H 0.330809 -0.214930 0.057813 0.076 Uiso 1 1 calc R U . . .
H7B H 0.303410 0.016278 0.016798 0.076 Uiso 1 1 calc R U . . .
H7C H 0.278579 -0.162849 0.082527 0.076 Uiso 1 1 calc R U . . .
C6 C 0.29958(6) 0.2497(3) 0.24977(17) 0.0351(4) Uani 1 1 d . . . . .
H6A H 0.269548 0.176796 0.258990 0.053 Uiso 1 1 calc R U . . .
H6B H 0.291190 0.363875 0.191232 0.053 Uiso 1 1 calc R U . . .
H6C H 0.316415 0.320689 0.320109 0.053 Uiso 1 1 calc R U . . .
C5 C 0.35640(6) -0.1816(3) 0.32048(15) 0.0310(4) Uani 1 1 d . . . . .
H5A H 0.374233 -0.304106 0.294968 0.046 Uiso 1 1 calc R U . . .
H5B H 0.326264 -0.240254 0.336545 0.046 Uiso 1 1 calc R U . . .
H5C H 0.377036 -0.115071 0.388233 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C2 1.8420(14) . ?
Si1 C7 1.8509(18) . ?
Si1 C5 1.8592(17) . ?
Si1 C6 1.8624(17) . ?
B1 N1 1.3931(19) . ?
B1 C1 1.550(2) . ?
B1 B1 1.720(3) 2_655 ?
N1 C4 1.4593(18) . ?
N1 C3 1.4607(17) . ?
C1 C2 1.214(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Si1 C7 110.34(7) . . ?
C2 Si1 C5 110.04(7) . . ?
C7 Si1 C5 109.61(10) . . ?
C2 Si1 C6 107.14(7) . . ?
C7 Si1 C6 110.07(10) . . ?
C5 Si1 C6 109.60(8) . . ?
N1 B1 C1 118.71(12) . . ?
N1 B1 B1 120.17(11) . 2_655 ?
C1 B1 B1 121.00(11) . 2_655 ?
B1 N1 C4 122.76(11) . . ?
B1 N1 C3 125.31(12) . . ?
C4 N1 C3 111.78(11) . . ?
C2 C1 B1 173.60(14) . . ?
C1 C2 Si1 173.71(13) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B1 N1 C4 173.78(12) . . . . ?
B1 B1 N1 C4 -2.2(2) 2_655 . . . ?
C1 B1 N1 C3 -1.2(2) . . . . ?
B1 B1 N1 C3 -177.17(13) 2_655 . . . ?

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 2055857'
loop_
_audit_author_name
_audit_author_address
'Fabian Schorr'
;Institut fuer Anorganische Chemie Universitaet Wuerzburg, Am Hubland, Wuerzburg
Germany
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H14 B2 N2'
_chemical_formula_sum            'C8 H14 B2 N2'
_chemical_formula_weight         159.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.8008(9)
_cell_length_b                   6.3504(4)
_cell_length_c                   12.1141(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.588(3)
_cell_angle_gamma                90
_cell_volume                     1061.63(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2151
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      26.72


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.492
_exptl_crystal_size_min          0.401
_exptl_absorpt_coefficient_mu    0.058
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.1910
0.00 1.00 0.00 0.1000
0.00 -1.00 1.00 0.2570
0.00 1.00 -1.00 0.0910
1.00 1.00 1.00 0.2820
1.00 1.00 0.00 0.2190
-1.00 -1.00 -1.00 0.1340
-1.00 -1.00 0.00 0.1200
-1.00 -1.00 1.00 0.1740
1.00 1.00 -1.00 0.2240
0.00 0.00 1.00 0.3060
0.00 0.00 -1.00 0.1090
1.00 0.00 0.00 0.2460
1.00 0.00 1.00 0.3150
-1.00 1.00 1.00 0.1640
1.00 -1.00 -1.00 0.2130
1.00 -1.00 0.00 0.2530
-1.00 1.00 0.00 0.1110
1.00 -1.00 1.00 0.3030
-1.00 1.00 -1.00 0.0990
0.00 1.00 1.00 0.2090
0.00 -1.00 -1.00 0.1580

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            4871
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.364
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1044
_reflns_number_gt                895
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+0.5988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1044
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.44603(7) 0.37900(15) 0.62023(8) 0.0234(3) Uani 1 1 d . . . . .
C1 C 0.37474(8) 0.70443(18) 0.71050(9) 0.0235(3) Uani 1 1 d . . . . .
B1 B 0.45321(9) 0.5304(2) 0.70288(10) 0.0205(3) Uani 1 1 d . . . . .
C3 C 0.51778(9) 0.21193(19) 0.60609(10) 0.0291(3) Uani 1 1 d . . . . .
H3A H 0.487220 0.074829 0.618665 0.044 Uiso 1 1 calc R U . . .
H3B H 0.571009 0.231834 0.659229 0.044 Uiso 1 1 calc R U . . .
H3C H 0.543179 0.217175 0.530890 0.044 Uiso 1 1 calc R U . . .
C2 C 0.31789(9) 0.8439(2) 0.72257(11) 0.0311(3) Uani 1 1 d . . . . .
H2 H 0.272642 0.955002 0.732182 0.037 Uiso 1 1 calc R U . . .
C4 C 0.36584(9) 0.3605(2) 0.54088(10) 0.0321(3) Uani 1 1 d . . . . .
H4A H 0.320111 0.476469 0.551980 0.048 Uiso 1 1 calc R U . . .
H4B H 0.332559 0.225920 0.551841 0.048 Uiso 1 1 calc R U . . .
H4C H 0.391147 0.366761 0.465656 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 B1 1.3908(16) . ?
N1 C3 1.4625(15) . ?
N1 C4 1.4631(15) . ?
C1 C2 1.1933(17) . ?
C1 B1 1.5508(17) . ?
B1 B1 1.715(2) 2_656 ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 N1 C3 122.85(10) . . ?
B1 N1 C4 125.19(10) . . ?
C3 N1 C4 111.91(10) . . ?
C2 C1 B1 175.39(12) . . ?
N1 B1 C1 119.40(10) . . ?
N1 B1 B1 121.79(9) . 2_656 ?
C1 B1 B1 118.81(9) . 2_656 ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 H2 180.0 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 B1 C1 178.88(10) . . . . ?
C4 N1 B1 C1 -3.79(16) . . . . ?
C3 N1 B1 B1 -1.09(17) . . . 2_656 ?
C4 N1 B1 B1 176.23(11) . . . 2_656 ?

_refine_diff_density_max         0.295
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.033



####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2055855'
loop_
_audit_author_name
_audit_author_address
'Fabian Schorr'
;Institut fuer Anorganische Chemie Universitaet Wuerzburg, Am Hubland, Wuerzburg
Germany
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C110 H134 B8 Co16 N8 O48 Si8'
_chemical_formula_sum            'C110 H134 B8 Co16 N8 O48 Si8'
_chemical_formula_weight         3590.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.8512(3)
_cell_length_b                   21.3528(3)
_cell_length_c                   18.4332(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8207.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.30


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             3636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.557
_exptl_crystal_size_mid          0.413
_exptl_crystal_size_min          0.358
_exptl_absorpt_coefficient_mu    1.700
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5770
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 0.00 0.2540
-1.00 1.00 0.00 0.1750
1.00 -1.00 1.00 0.2040
-1.00 1.00 -1.00 0.1930
0.00 0.00 1.00 0.1560
0.00 0.00 -1.00 0.3010
1.00 -1.00 -1.00 0.2710
-1.00 1.00 1.00 0.1570
1.00 0.00 1.00 0.1840
-1.00 0.00 -1.00 0.1930
0.00 -1.00 -1.00 0.2690
0.00 1.00 1.00 0.1970
1.00 1.00 1.00 0.2060
-1.00 -1.00 -1.00 0.1970
1.00 0.00 0.00 0.2210
-1.00 0.00 0.00 0.1550
-1.00 -1.00 0.00 0.1590
1.00 1.00 0.00 0.2390
0.00 1.00 0.00 0.2310
0.00 -1.00 0.00 0.2100
-1.00 -1.00 1.00 0.1230
1.00 0.00 -1.00 0.2450
-1.00 0.00 1.00 0.1280
0.00 1.00 -1.00 0.1790
0.00 -1.00 1.00 0.1240

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            82860
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.365
_diffrn_reflns_theta_max         26.808
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8768
_reflns_number_gt                7914
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

One of the SiMe3 groups showed a translational disorder.
The displacement parameters of atoms Si1, C1, C2 and C3 of the residue 2 and 12 were restrained to the same value with similarity restraint SIMU. 
The Uii displacement parameters of atoms Si1, C1, C2 and C3 of the residue 2 and 12 were restrained with ISOR keyword to approximate isotropic behavior. 
The atomic displacement parameters of atoms Si1, C1, C2 and C3 of the residue 2 and 12 were restraint with RIGU keyword in ShelXL input ('enhanced rigid bond' restraint for all bonds in the connectivity list. Standard values of 0.004 for both parameters s1 and s2 were used).

A solvent molecule was found on an inversion center.
The displacement parameters of atoms C1, C2, C3, C4, C5 and C6 of the residue 4 were restrained to the same value with similarity restraint SIMU.

The most disagreeable reflections were omitted (2 0 0; 0 2 0; 3 1 0; 2 7 11; 6 2 10).

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+44.0740P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8768
_refine_ls_number_parameters     498
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_restrained_S_all      1.339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_1 B 0.3257(2) 0.2968(2) 0.4465(3) 0.0140(9) Uani 1 1 d . . . . .
Co1_1 Co 0.48151(3) 0.31588(3) 0.42009(3) 0.01683(14) Uani 1 1 d . . . . .
O1_1 O 0.5201(2) 0.4339(2) 0.4866(3) 0.0486(12) Uani 1 1 d . . . . .
C1_1 C 0.2119(2) 0.2732(2) 0.4822(3) 0.0242(10) Uani 1 1 d . . . . .
H1A_1 H 0.202976 0.289806 0.433666 0.036 Uiso 1 1 calc R U . . .
H1B_1 H 0.187127 0.296844 0.518221 0.036 Uiso 1 1 calc R U . . .
H1C_1 H 0.199581 0.228965 0.484218 0.036 Uiso 1 1 calc R U . . .
N1_1 N 0.28048(18) 0.2794(2) 0.4980(2) 0.0219(9) Uani 1 1 d . . . . .
B2_1 B 0.3005(2) 0.3230(2) 0.3631(3) 0.0132(9) Uani 1 1 d . . . . .
O2_1 O 0.61187(17) 0.2726(2) 0.3866(2) 0.0341(9) Uani 1 1 d . . . . .
Co2_1 Co 0.44391(3) 0.20774(3) 0.43933(4) 0.02075(15) Uani 1 1 d . . . . .
C2_1 C 0.2940(2) 0.2610(3) 0.5724(3) 0.0327(13) Uani 1 1 d . . . . .
H2A_1 H 0.278333 0.218319 0.580665 0.049 Uiso 1 1 calc R U . . .
H2B_1 H 0.272490 0.289845 0.605740 0.049 Uiso 1 1 calc R U . . .
H2C_1 H 0.340414 0.262387 0.580795 0.049 Uiso 1 1 calc R U . . .
N2_1 N 0.27983(18) 0.28119(17) 0.3098(2) 0.0166(8) Uani 1 1 d . . . . .
C3_1 C 0.2721(2) 0.2141(2) 0.3221(3) 0.0260(11) Uani 1 1 d . . . . .
H3A_1 H 0.226497 0.203225 0.319523 0.039 Uiso 1 1 calc R U . . .
H3B_1 H 0.288883 0.203250 0.370093 0.039 Uiso 1 1 calc R U . . .
H3C_1 H 0.295702 0.190884 0.284812 0.039 Uiso 1 1 calc R U . . .
Co3_1 Co 0.33080(3) 0.47312(3) 0.39265(4) 0.02002(15) Uani 1 1 d . . . . .
O3_1 O 0.42997(17) 0.34599(19) 0.27497(19) 0.0294(8) Uani 1 1 d . . . . .
C4_1 C 0.2598(3) 0.2982(2) 0.2368(3) 0.0263(11) Uani 1 1 d . . . . .
H4A_1 H 0.284597 0.274097 0.201353 0.040 Uiso 1 1 calc R U . . .
H4B_1 H 0.267202 0.343060 0.229074 0.040 Uiso 1 1 calc R U . . .
H4C_1 H 0.214040 0.289024 0.230823 0.040 Uiso 1 1 calc R U . . .
Co4_1 Co 0.21701(3) 0.44357(3) 0.37667(3) 0.01748(15) Uani 1 1 d . . . . .
O4_1 O 0.3475(2) 0.1222(2) 0.4989(3) 0.0470(12) Uani 1 1 d . . . . .
C5_1 C 0.3989(2) 0.2884(2) 0.4656(2) 0.0159(9) Uani 1 1 d . . . . .
O5_1 O 0.5635(2) 0.1438(2) 0.4824(3) 0.0563(14) Uani 1 1 d . . . . .
C6_1 C 0.4467(2) 0.2776(2) 0.5112(2) 0.0208(10) Uani 1 1 d . . . . .
O6_1 O 0.4282(2) 0.1860(2) 0.2828(2) 0.0419(10) Uani 1 1 d . . . . .
C7_1 C 0.2962(2) 0.3954(2) 0.3460(2) 0.0146(8) Uani 1 1 d . . . . .
O7_1 O 0.2989(2) 0.60469(18) 0.4237(3) 0.0496(12) Uani 1 1 d . . . . .
C8_1 C 0.2871(2) 0.4440(2) 0.3027(3) 0.0199(9) Uani 1 1 d . . . . .
O8_1 O 0.3609(2) 0.4233(2) 0.5380(2) 0.0363(9) Uani 1 1 d . . . . .
C9_1 C 0.5036(3) 0.3894(3) 0.4596(3) 0.0307(12) Uani 1 1 d . . . . .
O9_1 O 0.45776(19) 0.4951(2) 0.3301(3) 0.0479(12) Uani 1 1 d . . . . .
C10_1 C 0.5617(2) 0.2894(2) 0.4010(3) 0.0229(10) Uani 1 1 d . . . . .
O10_1 O 0.1547(2) 0.56416(19) 0.3422(3) 0.0457(11) Uani 1 1 d . . . . .
C13_1 C 0.5178(3) 0.1686(3) 0.4650(4) 0.0352(13) Uani 1 1 d . . . . .
C12_1 C 0.3853(3) 0.1543(3) 0.4756(3) 0.0303(12) Uani 1 1 d . . . . .
O12_1 O 0.12083(19) 0.35775(19) 0.3179(2) 0.0364(9) Uani 1 1 d . . . . .
C11_1 C 0.4492(2) 0.3349(2) 0.3309(3) 0.0215(10) Uani 1 1 d . . . . .
O11_1 O 0.1991(2) 0.4229(2) 0.5334(2) 0.0374(10) Uani 1 1 d . . . . .
C14_1 C 0.4329(2) 0.1943(2) 0.3429(3) 0.0272(11) Uani 1 1 d . . . . .
C15_1 C 0.3115(3) 0.5538(2) 0.4096(4) 0.0344(13) Uani 1 1 d . . . . .
C16_1 C 0.3496(2) 0.4419(2) 0.4817(3) 0.0254(11) Uani 1 1 d . . . . .
C17_1 C 0.4091(3) 0.4855(2) 0.3554(3) 0.0321(12) Uani 1 1 d . . . . .
C18_1 C 0.1792(3) 0.5177(2) 0.3565(3) 0.0297(12) Uani 1 1 d . . . . .
C19_1 C 0.2055(2) 0.4302(2) 0.4727(3) 0.0263(11) Uani 1 1 d . . . . .
C20_1 C 0.1577(2) 0.3914(2) 0.3412(3) 0.0232(10) Uani 1 1 d . . . . .
Si1_2 Si 0.4803(7) 0.2863(6) 0.6056(8) 0.0240(15) Uani 0.48(2) 1 d . U P A 1
C1_2 C 0.4553(8) 0.2155(9) 0.6563(8) 0.029(3) Uani 0.48(2) 1 d . U P A 1
H1A_2 H 0.409450 0.207969 0.648399 0.044 Uiso 0.48(2) 1 calc R U P A 1
H1B_2 H 0.463282 0.221746 0.708188 0.044 Uiso 0.48(2) 1 calc R U P A 1
H1C_2 H 0.479892 0.179307 0.639141 0.044 Uiso 0.48(2) 1 calc R U P A 1
C2_2 C 0.4505(8) 0.3578(9) 0.6503(9) 0.032(3) Uani 0.48(2) 1 d . U P A 1
H2A_2 H 0.466559 0.394701 0.624400 0.048 Uiso 0.48(2) 1 calc R U P A 1
H2B_2 H 0.465594 0.358849 0.700632 0.048 Uiso 0.48(2) 1 calc R U P A 1
H2C_2 H 0.403499 0.357940 0.649616 0.048 Uiso 0.48(2) 1 calc R U P A 1
C3_2 C 0.5668(13) 0.2903(10) 0.6059(14) 0.028(3) Uani 0.48(2) 1 d . U P A 1
H3A_2 H 0.584369 0.252192 0.583888 0.043 Uiso 0.48(2) 1 calc R U P A 1
H3B_2 H 0.582159 0.293907 0.655972 0.043 Uiso 0.48(2) 1 calc R U P A 1
H3C_2 H 0.580757 0.326885 0.578026 0.043 Uiso 0.48(2) 1 calc R U P A 1
Si1_12 Si 0.4782(6) 0.2691(5) 0.6047(7) 0.0245(14) Uani 0.52(2) 1 d . U P A 2
C1_12 C 0.4556(7) 0.1908(8) 0.6432(8) 0.029(3) Uani 0.52(2) 1 d . U P A 2
H1A_12 H 0.408908 0.185959 0.641892 0.044 Uiso 0.52(2) 1 calc R U P A 2
H1B_12 H 0.470622 0.187904 0.693456 0.044 Uiso 0.52(2) 1 calc R U P A 2
H1C_12 H 0.475595 0.157524 0.614290 0.044 Uiso 0.52(2) 1 calc R U P A 2
C2_12 C 0.4415(7) 0.3330(8) 0.6604(8) 0.032(2) Uani 0.52(2) 1 d . U P A 2
H2A_12 H 0.460550 0.373262 0.646721 0.049 Uiso 0.52(2) 1 calc R U P A 2
H2B_12 H 0.449722 0.324947 0.711951 0.049 Uiso 0.52(2) 1 calc R U P A 2
H2C_12 H 0.395186 0.334228 0.651816 0.049 Uiso 0.52(2) 1 calc R U P A 2
C3_12 C 0.5690(12) 0.2758(10) 0.5981(13) 0.030(3) Uani 0.52(2) 1 d . U P A 2
H3A_12 H 0.585821 0.240788 0.569447 0.045 Uiso 0.52(2) 1 calc R U P A 2
H3B_12 H 0.587590 0.274680 0.646855 0.045 Uiso 0.52(2) 1 calc R U P A 2
H3C_12 H 0.580289 0.315416 0.574450 0.045 Uiso 0.52(2) 1 calc R U P A 2
Si1_3 Si 0.28724(8) 0.47907(7) 0.21001(8) 0.0298(3) Uani 1 1 d . . . . .
C2_3 C 0.2916(3) 0.5658(3) 0.2166(4) 0.0413(15) Uani 1 1 d . . . . .
H2A_3 H 0.291920 0.583926 0.167747 0.062 Uiso 1 1 calc R U . . .
H2B_3 H 0.330855 0.577857 0.242234 0.062 Uiso 1 1 calc R U . . .
H2C_3 H 0.254198 0.581441 0.243300 0.062 Uiso 1 1 calc R U . . .
C3_3 C 0.2115(4) 0.4567(4) 0.1630(4) 0.055(2) Uani 1 1 d . . . . .
H3A_3 H 0.212551 0.472084 0.112921 0.083 Uiso 1 1 calc R U . . .
H3B_3 H 0.174903 0.475340 0.188483 0.083 Uiso 1 1 calc R U . . .
H3C_3 H 0.207188 0.411030 0.162909 0.083 Uiso 1 1 calc R U . . .
C1_3 C 0.3582(4) 0.4487(3) 0.1599(4) 0.052(2) Uani 1 1 d . . . . .
H1A_3 H 0.356416 0.462861 0.109331 0.078 Uiso 1 1 calc R U . . .
H1B_3 H 0.358146 0.402818 0.161253 0.078 Uiso 1 1 calc R U . . .
H1C_3 H 0.397560 0.464432 0.182598 0.078 Uiso 1 1 calc R U . . .
C1_4 C 0.5076(9) -0.0017(10) 0.3489(6) 0.038(5) Uiso 0.25 1 d G U P B -1
H1A_4 H 0.468031 -0.026320 0.346258 0.058 Uiso 0.25 1 calc R U P B -1
H1B_4 H 0.538500 -0.017684 0.313347 0.058 Uiso 0.25 1 calc R U P B -1
H1C_4 H 0.498056 0.042300 0.338172 0.058 Uiso 0.25 1 calc R U P B -1
C2_4 C 0.5363(7) -0.0069(10) 0.4256(6) 0.049(5) Uiso 0.25 1 d G U P B -1
H2A_4 H 0.570454 0.024830 0.431970 0.059 Uiso 0.25 1 calc R U P B -1
H2B_4 H 0.555564 -0.048880 0.432353 0.059 Uiso 0.25 1 calc R U P B -1
C3_4 C 0.4831(6) 0.0036(9) 0.4823(6) 0.053(4) Uiso 0.25 1 d G U P B -1
H3A_4 H 0.448963 -0.028177 0.475967 0.064 Uiso 0.25 1 calc R U P B -1
H3B_4 H 0.463853 0.045533 0.475585 0.064 Uiso 0.25 1 calc R U P B -1
C4_4 C 0.5118(7) -0.0017(9) 0.5591(6) 0.058(5) Uiso 0.25 1 d G U P B -1
H4A_4 H 0.531069 -0.043646 0.565807 0.070 Uiso 0.25 1 calc R U P B -1
H4B_4 H 0.545958 0.030064 0.565426 0.070 Uiso 0.25 1 calc R U P B -1
C5_4 C 0.4586(9) 0.0088(11) 0.6158(6) 0.062(5) Uiso 0.25 1 d G U P B -1
H5A_4 H 0.424471 -0.022946 0.609414 0.075 Uiso 0.25 1 calc R U P B -1
H5B_4 H 0.439358 0.050764 0.609031 0.075 Uiso 0.25 1 calc R U P B -1
C6_4 C 0.4873(11) 0.0036(12) 0.6925(6) 0.060(6) Uiso 0.25 1 d G U P B -1
H6A_4 H 0.513226 -0.034607 0.695930 0.089 Uiso 0.25 1 calc R U P B -1
H6B_4 H 0.452558 0.001838 0.728265 0.089 Uiso 0.25 1 calc R U P B -1
H6C_4 H 0.514379 0.040135 0.702207 0.089 Uiso 0.25 1 calc R U P B -1


_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_1 N1_1 1.388(6) . ?
B1_1 C5_1 1.575(6) . ?
B1_1 B2_1 1.720(7) . ?
Co1_1 C9_1 1.791(6) . ?
Co1_1 C10_1 1.800(5) . ?
Co1_1 C11_1 1.823(5) . ?
Co1_1 C6_1 2.003(5) . ?
Co1_1 C5_1 2.003(4) . ?
Co1_1 Co2_1 2.4643(9) . ?
O1_1 C9_1 1.127(7) . ?
C1_1 N1_1 1.466(6) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
N1_1 C2_1 1.453(6) . ?
B2_1 N2_1 1.395(6) . ?
B2_1 C7_1 1.580(6) . ?
O2_1 C10_1 1.138(6) . ?
Co2_1 C12_1 1.800(5) . ?
Co2_1 C14_1 1.815(6) . ?
Co2_1 C13_1 1.815(6) . ?
Co2_1 C6_1 1.996(5) . ?
Co2_1 C5_1 2.021(5) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
N2_1 C4_1 1.455(6) . ?
N2_1 C3_1 1.458(6) . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
Co3_1 C17_1 1.791(6) . ?
Co3_1 C15_1 1.797(5) . ?
Co3_1 C16_1 1.814(6) . ?
Co3_1 C8_1 1.991(5) . ?
Co3_1 C7_1 2.004(4) . ?
Co3_1 Co4_1 2.4728(9) . ?
O3_1 C11_1 1.131(6) . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
Co4_1 C20_1 1.789(5) . ?
Co4_1 C18_1 1.806(5) . ?
Co4_1 C19_1 1.810(6) . ?
Co4_1 C8_1 1.998(5) . ?
Co4_1 C7_1 2.027(4) . ?
O4_1 C12_1 1.131(7) . ?
C5_1 C6_1 1.325(7) . ?
O5_1 C13_1 1.137(7) . ?
C6_1 Si1_12 1.853(14) . ?
C6_1 Si1_2 1.886(15) . ?
O6_1 C14_1 1.127(7) . ?
C7_1 C8_1 1.324(6) . ?
O7_1 C15_1 1.147(7) . ?
C8_1 Si1_3 1.866(5) . ?
O8_1 C16_1 1.136(7) . ?
O9_1 C17_1 1.135(7) . ?
O10_1 C18_1 1.147(6) . ?
O12_1 C20_1 1.136(6) . ?
O11_1 C19_1 1.136(6) . ?
Si1_2 C3_2 1.81(3) . ?
Si1_2 C2_2 1.843(17) . ?
Si1_2 C1_2 1.851(17) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
Si1_12 C2_12 1.872(17) . ?
Si1_12 C1_12 1.876(15) . ?
Si1_12 C3_12 1.90(2) . ?
C1_12 H1A_12 0.9800 . ?
C1_12 H1B_12 0.9800 . ?
C1_12 H1C_12 0.9800 . ?
C2_12 H2A_12 0.9800 . ?
C2_12 H2B_12 0.9800 . ?
C2_12 H2C_12 0.9800 . ?
C3_12 H3A_12 0.9800 . ?
C3_12 H3B_12 0.9800 . ?
C3_12 H3C_12 0.9800 . ?
Si1_3 C2_3 1.859(6) . ?
Si1_3 C1_3 1.862(6) . ?
Si1_3 C3_3 1.863(7) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C1_4 C2_4 1.5400 . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 C3_4 1.5401 . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.5401 . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 C5_4 1.5400 . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C5_4 C6_4 1.5400 . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_1 B1_1 C5_1 118.4(4) . . ?
N1_1 B1_1 B2_1 119.4(4) . . ?
C5_1 B1_1 B2_1 122.1(4) . . ?
C9_1 Co1_1 C10_1 96.7(2) . . ?
C9_1 Co1_1 C11_1 105.4(2) . . ?
C10_1 Co1_1 C11_1 103.7(2) . . ?
C9_1 Co1_1 C6_1 96.3(2) . . ?
C10_1 Co1_1 C6_1 111.9(2) . . ?
C11_1 Co1_1 C6_1 135.5(2) . . ?
C9_1 Co1_1 C5_1 107.9(2) . . ?
C10_1 Co1_1 C5_1 142.1(2) . . ?
C11_1 Co1_1 C5_1 97.1(2) . . ?
C6_1 Co1_1 C5_1 38.62(19) . . ?
C9_1 Co1_1 Co2_1 147.66(19) . . ?
C10_1 Co1_1 Co2_1 91.68(16) . . ?
C11_1 Co1_1 Co2_1 102.77(16) . . ?
C6_1 Co1_1 Co2_1 51.82(15) . . ?
C5_1 Co1_1 Co2_1 52.55(13) . . ?
N1_1 C1_1 H1A_1 109.5 . . ?
N1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
N1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
B1_1 N1_1 C2_1 125.8(4) . . ?
B1_1 N1_1 C1_1 123.5(4) . . ?
C2_1 N1_1 C1_1 110.7(4) . . ?
N2_1 B2_1 C7_1 117.9(4) . . ?
N2_1 B2_1 B1_1 121.1(4) . . ?
C7_1 B2_1 B1_1 120.9(4) . . ?
C12_1 Co2_1 C14_1 100.2(2) . . ?
C12_1 Co2_1 C13_1 100.8(2) . . ?
C14_1 Co2_1 C13_1 106.8(3) . . ?
C12_1 Co2_1 C6_1 104.3(2) . . ?
C14_1 Co2_1 C6_1 140.5(2) . . ?
C13_1 Co2_1 C6_1 98.4(2) . . ?
C12_1 Co2_1 C5_1 97.8(2) . . ?
C14_1 Co2_1 C5_1 108.1(2) . . ?
C13_1 Co2_1 C5_1 136.4(2) . . ?
C6_1 Co2_1 C5_1 38.51(19) . . ?
C12_1 Co2_1 Co1_1 149.67(19) . . ?
C14_1 Co2_1 Co1_1 92.75(16) . . ?
C13_1 Co2_1 Co1_1 101.49(18) . . ?
C6_1 Co2_1 Co1_1 52.09(14) . . ?
C5_1 Co2_1 Co1_1 51.92(12) . . ?
N1_1 C2_1 H2A_1 109.5 . . ?
N1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
N1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
B2_1 N2_1 C4_1 125.4(4) . . ?
B2_1 N2_1 C3_1 123.6(4) . . ?
C4_1 N2_1 C3_1 110.9(4) . . ?
N2_1 C3_1 H3A_1 109.5 . . ?
N2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
N2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C17_1 Co3_1 C15_1 97.4(2) . . ?
C17_1 Co3_1 C16_1 101.8(3) . . ?
C15_1 Co3_1 C16_1 104.1(3) . . ?
C17_1 Co3_1 C8_1 98.3(2) . . ?
C15_1 Co3_1 C8_1 109.9(2) . . ?
C16_1 Co3_1 C8_1 137.5(2) . . ?
C17_1 Co3_1 C7_1 106.6(2) . . ?
C15_1 Co3_1 C7_1 142.0(2) . . ?
C16_1 Co3_1 C7_1 99.3(2) . . ?
C8_1 Co3_1 C7_1 38.71(18) . . ?
C17_1 Co3_1 Co4_1 150.1(2) . . ?
C15_1 Co3_1 Co4_1 92.87(17) . . ?
C16_1 Co3_1 Co4_1 102.78(16) . . ?
C8_1 Co3_1 Co4_1 51.81(14) . . ?
C7_1 Co3_1 Co4_1 52.59(13) . . ?
N2_1 C4_1 H4A_1 109.5 . . ?
N2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
N2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C20_1 Co4_1 C18_1 99.7(2) . . ?
C20_1 Co4_1 C19_1 99.7(2) . . ?
C18_1 Co4_1 C19_1 106.4(2) . . ?
C20_1 Co4_1 C8_1 105.0(2) . . ?
C18_1 Co4_1 C8_1 100.0(2) . . ?
C19_1 Co4_1 C8_1 139.9(2) . . ?
C20_1 Co4_1 C7_1 98.3(2) . . ?
C18_1 Co4_1 C7_1 138.0(2) . . ?
C19_1 Co4_1 C7_1 107.5(2) . . ?
C8_1 Co4_1 C7_1 38.41(18) . . ?
C20_1 Co4_1 Co3_1 149.99(16) . . ?
C18_1 Co4_1 Co3_1 102.69(17) . . ?
C19_1 Co4_1 Co3_1 92.91(16) . . ?
C8_1 Co4_1 Co3_1 51.58(14) . . ?
C7_1 Co4_1 Co3_1 51.73(12) . . ?
C6_1 C5_1 B1_1 152.9(4) . . ?
C6_1 C5_1 Co1_1 70.7(3) . . ?
B1_1 C5_1 Co1_1 135.0(3) . . ?
C6_1 C5_1 Co2_1 69.7(3) . . ?
B1_1 C5_1 Co2_1 119.5(3) . . ?
Co1_1 C5_1 Co2_1 75.53(15) . . ?
C5_1 C6_1 Si1_12 150.9(5) . . ?
C5_1 C6_1 Si1_2 148.0(6) . . ?
C5_1 C6_1 Co2_1 71.8(3) . . ?
Si1_12 C6_1 Co2_1 123.6(4) . . ?
Si1_2 C6_1 Co2_1 134.2(5) . . ?
C5_1 C6_1 Co1_1 70.7(3) . . ?
Si1_12 C6_1 Co1_1 133.7(5) . . ?
Si1_2 C6_1 Co1_1 126.8(5) . . ?
Co2_1 C6_1 Co1_1 76.09(16) . . ?
C8_1 C7_1 B2_1 153.6(4) . . ?
C8_1 C7_1 Co3_1 70.1(3) . . ?
B2_1 C7_1 Co3_1 134.8(3) . . ?
C8_1 C7_1 Co4_1 69.6(3) . . ?
B2_1 C7_1 Co4_1 119.2(3) . . ?
Co3_1 C7_1 Co4_1 75.68(15) . . ?
C7_1 C8_1 Si1_3 150.0(4) . . ?
C7_1 C8_1 Co3_1 71.1(3) . . ?
Si1_3 C8_1 Co3_1 129.5(3) . . ?
C7_1 C8_1 Co4_1 72.0(3) . . ?
Si1_3 C8_1 Co4_1 128.9(3) . . ?
Co3_1 C8_1 Co4_1 76.62(17) . . ?
O1_1 C9_1 Co1_1 176.1(5) . . ?
O2_1 C10_1 Co1_1 177.8(5) . . ?
O5_1 C13_1 Co2_1 178.6(6) . . ?
O4_1 C12_1 Co2_1 178.0(6) . . ?
O3_1 C11_1 Co1_1 178.6(5) . . ?
O6_1 C14_1 Co2_1 177.7(5) . . ?
O7_1 C15_1 Co3_1 176.9(6) . . ?
O8_1 C16_1 Co3_1 178.8(5) . . ?
O9_1 C17_1 Co3_1 177.4(6) . . ?
O10_1 C18_1 Co4_1 178.5(6) . . ?
O11_1 C19_1 Co4_1 178.5(5) . . ?
O12_1 C20_1 Co4_1 178.8(5) . . ?
C3_2 Si1_2 C2_2 107.2(9) . . ?
C3_2 Si1_2 C1_2 108.6(10) . . ?
C2_2 Si1_2 C1_2 110.9(9) . . ?
C3_2 Si1_2 C6_1 112.2(10) . . ?
C2_2 Si1_2 C6_1 111.6(8) . . ?
C1_2 Si1_2 C6_1 106.3(7) . . ?
Si1_2 C1_2 H1A_2 109.5 . . ?
Si1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
Si1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
Si1_2 C2_2 H2A_2 109.5 . . ?
Si1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
Si1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
Si1_2 C3_2 H3A_2 109.5 . . ?
Si1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
Si1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C6_1 Si1_12 C2_12 107.1(7) . . ?
C6_1 Si1_12 C1_12 110.5(7) . . ?
C2_12 Si1_12 C1_12 109.9(8) . . ?
C6_1 Si1_12 C3_12 106.6(9) . . ?
C2_12 Si1_12 C3_12 112.7(8) . . ?
C1_12 Si1_12 C3_12 109.9(8) . . ?
Si1_12 C1_12 H1A_12 109.5 . . ?
Si1_12 C1_12 H1B_12 109.5 . . ?
H1A_12 C1_12 H1B_12 109.5 . . ?
Si1_12 C1_12 H1C_12 109.5 . . ?
H1A_12 C1_12 H1C_12 109.5 . . ?
H1B_12 C1_12 H1C_12 109.5 . . ?
Si1_12 C2_12 H2A_12 109.5 . . ?
Si1_12 C2_12 H2B_12 109.5 . . ?
H2A_12 C2_12 H2B_12 109.5 . . ?
Si1_12 C2_12 H2C_12 109.5 . . ?
H2A_12 C2_12 H2C_12 109.5 . . ?
H2B_12 C2_12 H2C_12 109.5 . . ?
Si1_12 C3_12 H3A_12 109.5 . . ?
Si1_12 C3_12 H3B_12 109.5 . . ?
H3A_12 C3_12 H3B_12 109.5 . . ?
Si1_12 C3_12 H3C_12 109.5 . . ?
H3A_12 C3_12 H3C_12 109.5 . . ?
H3B_12 C3_12 H3C_12 109.5 . . ?
C2_3 Si1_3 C1_3 109.9(3) . . ?
C2_3 Si1_3 C3_3 109.1(3) . . ?
C1_3 Si1_3 C3_3 110.7(4) . . ?
C2_3 Si1_3 C8_1 109.9(3) . . ?
C1_3 Si1_3 C8_1 108.5(2) . . ?
C3_3 Si1_3 C8_1 108.8(3) . . ?
Si1_3 C2_3 H2A_3 109.5 . . ?
Si1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
Si1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
Si1_3 C3_3 H3A_3 109.5 . . ?
Si1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
Si1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
Si1_3 C1_3 H1A_3 109.5 . . ?
Si1_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
Si1_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C1_4 C2_4 C3_4 109.5 . . ?
C1_4 C2_4 H2A_4 109.8 . . ?
C3_4 C2_4 H2A_4 109.8 . . ?
C1_4 C2_4 H2B_4 109.8 . . ?
C3_4 C2_4 H2B_4 109.8 . . ?
H2A_4 C2_4 H2B_4 108.2 . . ?
C2_4 C3_4 C4_4 109.5 . . ?
C2_4 C3_4 H3A_4 109.8 . . ?
C4_4 C3_4 H3A_4 109.8 . . ?
C2_4 C3_4 H3B_4 109.8 . . ?
C4_4 C3_4 H3B_4 109.8 . . ?
H3A_4 C3_4 H3B_4 108.2 . . ?
C5_4 C4_4 C3_4 109.5 . . ?
C5_4 C4_4 H4A_4 109.8 . . ?
C3_4 C4_4 H4A_4 109.8 . . ?
C5_4 C4_4 H4B_4 109.8 . . ?
C3_4 C4_4 H4B_4 109.8 . . ?
H4A_4 C4_4 H4B_4 108.2 . . ?
C4_4 C5_4 C6_4 109.5 . . ?
C4_4 C5_4 H5A_4 109.8 . . ?
C6_4 C5_4 H5A_4 109.8 . . ?
C4_4 C5_4 H5B_4 109.8 . . ?
C6_4 C5_4 H5B_4 109.8 . . ?
H5A_4 C5_4 H5B_4 108.2 . . ?
C5_4 C6_4 H6A_4 109.5 . . ?
C5_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C5_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?

_refine_diff_density_max         1.037
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.112



####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2055854'
loop_
_audit_author_name
_audit_author_address
'Fabian Schorr'
;Institut fuer Anorganische Chemie Universitaet Wuerzburg, Am Hubland, Wuerzburg
Germany
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 B2 Co4 N2 O12'
_chemical_formula_sum            'C22 H18 B2 Co4 N2 O12'
_chemical_formula_weight         759.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6359(6)
_cell_length_b                   11.9136(5)
_cell_length_c                   16.3810(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.757(2)
_cell_angle_gamma                90
_cell_volume                     2976.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8406
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.64


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    2.251
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -1.00 0.1110
-1.00 1.00 1.00 0.0950
0.00 1.00 -1.00 0.0270
0.00 -1.00 1.00 0.0580
1.00 -1.00 0.00 0.0990
-1.00 1.00 -1.00 0.0700
1.00 -1.00 1.00 0.0700
0.00 0.00 -1.00 0.1030
0.00 0.00 1.00 0.1160
1.00 0.00 1.00 0.0880
-1.00 0.00 -1.00 0.0910
1.00 0.00 0.00 0.1390
-1.00 0.00 0.00 0.1250
-1.00 -1.00 -1.00 0.1450
1.00 0.00 -1.00 0.1400
1.00 1.00 -1.00 0.0930

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            35587
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.335
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5862
_reflns_number_gt                4956
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+0.2630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5862
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.29196(2) 0.16024(2) 0.30574(2) 0.01426(9) Uani 1 1 d . . . . .
C1 C 0.38735(15) 0.4070(2) 0.48023(15) 0.0182(5) Uani 1 1 d . . . . .
O1 O 0.40009(12) 0.48616(14) 0.52017(11) 0.0267(4) Uani 1 1 d . . . . .
N1 N 0.18871(13) 0.42474(16) 0.19747(12) 0.0178(4) Uani 1 1 d . . . . .
B1 B 0.24322(17) 0.4273(2) 0.27731(17) 0.0144(5) Uani 1 1 d . . . . .
Co2 Co 0.37257(2) 0.28176(3) 0.41782(2) 0.01566(9) Uani 1 1 d . . . . .
C2 C 0.40414(18) 0.1757(2) 0.49962(16) 0.0259(6) Uani 1 1 d . . . . .
O2 O 0.42020(15) 0.10790(16) 0.54885(12) 0.0416(5) Uani 1 1 d . . . . .
N2 N 0.37147(13) 0.58752(15) 0.30355(13) 0.0177(4) Uani 1 1 d . . . . .
B2 B 0.29314(17) 0.5476(2) 0.31992(16) 0.0142(6) Uani 1 1 d . . . . .
Co3 Co 0.16096(2) 0.73922(3) 0.33168(2) 0.01557(9) Uani 1 1 d . . . . .
C3 C 0.46379(17) 0.3018(2) 0.36818(16) 0.0239(6) Uani 1 1 d . . . . .
O3 O 0.52095(12) 0.31205(17) 0.33657(12) 0.0350(5) Uani 1 1 d . . . . .
Co4 Co 0.14373(2) 0.58927(3) 0.43086(2) 0.01680(9) Uani 1 1 d . . . . .
C4 C 0.33634(16) 0.1969(2) 0.21516(17) 0.0204(5) Uani 1 1 d . . . . .
O4 O 0.36034(13) 0.22176(17) 0.15737(12) 0.0362(5) Uani 1 1 d . . . . .
O5 O 0.12899(11) 0.04673(14) 0.22600(12) 0.0279(4) Uani 1 1 d . . . . .
C5 C 0.19185(16) 0.09189(19) 0.25651(15) 0.0186(5) Uani 1 1 d . . . . .
O7 O 0.25867(13) 0.83197(14) 0.21358(12) 0.0293(4) Uani 1 1 d . . . . .
C7 C 0.22171(17) 0.79829(19) 0.26053(16) 0.0211(6) Uani 1 1 d . . . . .
O6 O 0.38591(14) -0.04178(15) 0.37979(13) 0.0437(6) Uani 1 1 d . . . . .
C6 C 0.34972(18) 0.0366(2) 0.35127(17) 0.0263(6) Uani 1 1 d . . . . .
O8 O 0.10125(14) 0.94007(15) 0.40900(12) 0.0358(5) Uani 1 1 d . . . . .
C8 C 0.12157(17) 0.8629(2) 0.37779(16) 0.0235(6) Uani 1 1 d . . . . .
O9 O 0.01509(13) 0.65057(16) 0.20301(12) 0.0349(5) Uani 1 1 d . . . . .
C9 C 0.07185(17) 0.6849(2) 0.25250(16) 0.0218(6) Uani 1 1 d . . . . .
O10 O 0.01625(16) 0.71325(19) 0.50432(15) 0.0546(7) Uani 1 1 d . . . . .
C10 C 0.06473(19) 0.6647(2) 0.47524(18) 0.0317(7) Uani 1 1 d . . . . .
O11 O 0.22287(13) 0.45930(15) 0.57912(11) 0.0332(5) Uani 1 1 d . . . . .
C11 C 0.19158(17) 0.5085(2) 0.52083(16) 0.0226(6) Uani 1 1 d . . . . .
O12 O 0.04276(12) 0.41238(15) 0.32374(12) 0.0283(4) Uani 1 1 d . . . . .
C12 C 0.08153(16) 0.4810(2) 0.36315(16) 0.0205(5) Uani 1 1 d . . . . .
C13 C 0.18345(16) 0.2151(2) 0.44286(15) 0.0208(5) Uani 1 1 d . . . . .
H13A H 0.126477 0.197308 0.406403 0.031 Uiso 1 1 calc R U . . .
H13B H 0.176692 0.277667 0.479782 0.031 Uiso 1 1 calc R U . . .
H13C H 0.205759 0.149215 0.476717 0.031 Uiso 1 1 calc R U . . .
C14 C 0.24644(15) 0.24733(18) 0.39068(14) 0.0148(5) Uani 1 1 d . . . . .
C15 C 0.25955(14) 0.31792(18) 0.33239(14) 0.0137(5) Uani 1 1 d . . . . .
C16 C 0.29469(18) 0.7575(2) 0.50952(15) 0.0255(6) Uani 1 1 d . . . . .
H16A H 0.338744 0.803995 0.491329 0.038 Uiso 1 1 calc R U . . .
H16B H 0.324004 0.704546 0.552445 0.038 Uiso 1 1 calc R U . . .
H16C H 0.255163 0.805683 0.532774 0.038 Uiso 1 1 calc R U . . .
C17 C 0.24328(16) 0.69418(19) 0.43658(15) 0.0179(5) Uani 1 1 d . . . . .
C18 C 0.24709(15) 0.61760(18) 0.37917(14) 0.0141(5) Uani 1 1 d . . . . .
C19 C 0.13205(17) 0.3317(2) 0.16157(16) 0.0238(6) Uani 1 1 d . . . . .
H19A H 0.076162 0.361221 0.129518 0.036 Uiso 1 1 calc R U . . .
H19B H 0.121259 0.283308 0.206630 0.036 Uiso 1 1 calc R U . . .
H19C H 0.160661 0.288038 0.124453 0.036 Uiso 1 1 calc R U . . .
C20 C 0.18489(19) 0.5169(2) 0.13774(15) 0.0267(6) Uani 1 1 d . . . . .
H20A H 0.207077 0.491033 0.089521 0.040 Uiso 1 1 calc R U . . .
H20B H 0.220995 0.579464 0.164842 0.040 Uiso 1 1 calc R U . . .
H20C H 0.124031 0.541989 0.118853 0.040 Uiso 1 1 calc R U . . .
C21 C 0.42000(17) 0.6859(2) 0.34347(16) 0.0224(6) Uani 1 1 d . . . . .
H21A H 0.423468 0.742289 0.300732 0.034 Uiso 1 1 calc R U . . .
H21B H 0.479338 0.663241 0.371953 0.034 Uiso 1 1 calc R U . . .
H21C H 0.389577 0.717923 0.384334 0.034 Uiso 1 1 calc R U . . .
C22 C 0.41336(18) 0.5375(2) 0.24101(18) 0.0296(6) Uani 1 1 d . . . . .
H22A H 0.382564 0.468260 0.219618 0.044 Uiso 1 1 calc R U . . .
H22B H 0.474687 0.520192 0.266651 0.044 Uiso 1 1 calc R U . . .
H22C H 0.410973 0.590422 0.194765 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C5 1.791(3) . ?
Co1 C6 1.801(3) . ?
Co1 C4 1.824(3) . ?
Co1 C14 1.989(2) . ?
Co1 C15 2.018(2) . ?
Co1 Co2 2.4563(4) . ?
C1 O1 1.140(3) . ?
C1 Co2 1.795(2) . ?
N1 B1 1.395(3) . ?
N1 C19 1.459(3) . ?
N1 C20 1.463(3) . ?
B1 C15 1.573(3) . ?
B1 B2 1.706(4) . ?
Co2 C3 1.807(3) . ?
Co2 C2 1.829(3) . ?
Co2 C14 1.967(2) . ?
Co2 C15 2.043(2) . ?
C2 O2 1.130(3) . ?
N2 B2 1.394(3) . ?
N2 C22 1.460(3) . ?
N2 C21 1.469(3) . ?
B2 C18 1.570(3) . ?
Co3 C9 1.801(3) . ?
Co3 C7 1.801(3) . ?
Co3 C8 1.824(3) . ?
Co3 C17 1.980(2) . ?
Co3 C18 2.014(2) . ?
Co3 Co4 2.4692(4) . ?
C3 O3 1.134(3) . ?
Co4 C11 1.781(3) . ?
Co4 C10 1.805(3) . ?
Co4 C12 1.834(3) . ?
Co4 C17 1.982(2) . ?
Co4 C18 2.012(2) . ?
C4 O4 1.132(3) . ?
O5 C5 1.135(3) . ?
O7 C7 1.133(3) . ?
O6 C6 1.137(3) . ?
O8 C8 1.131(3) . ?
O9 C9 1.137(3) . ?
O10 C10 1.138(3) . ?
O11 C11 1.135(3) . ?
O12 C12 1.131(3) . ?
C13 C14 1.490(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.322(3) . ?
C16 C17 1.490(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.321(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Co1 C6 97.08(11) . . ?
C5 Co1 C4 101.20(11) . . ?
C6 Co1 C4 106.64(12) . . ?
C5 Co1 C14 98.05(10) . . ?
C6 Co1 C14 111.16(11) . . ?
C4 Co1 C14 134.69(10) . . ?
C5 Co1 C15 106.52(10) . . ?
C6 Co1 C15 142.98(10) . . ?
C4 Co1 C15 96.43(10) . . ?
C14 Co1 C15 38.51(9) . . ?
C5 Co1 Co2 149.09(8) . . ?
C6 Co1 Co2 92.56(8) . . ?
C4 Co1 Co2 104.02(7) . . ?
C14 Co1 Co2 51.21(7) . . ?
C15 Co1 Co2 53.25(6) . . ?
O1 C1 Co2 177.4(2) . . ?
B1 N1 C19 125.8(2) . . ?
B1 N1 C20 122.5(2) . . ?
C19 N1 C20 111.66(19) . . ?
N1 B1 C15 120.5(2) . . ?
N1 B1 B2 122.1(2) . . ?
C15 B1 B2 117.4(2) . . ?
C1 Co2 C3 97.54(11) . . ?
C1 Co2 C2 100.22(11) . . ?
C3 Co2 C2 107.99(12) . . ?
C1 Co2 C14 107.38(10) . . ?
C3 Co2 C14 141.05(10) . . ?
C2 Co2 C14 96.68(11) . . ?
C1 Co2 C15 101.41(10) . . ?
C3 Co2 C15 108.26(10) . . ?
C2 Co2 C15 134.44(11) . . ?
C14 Co2 C15 38.43(9) . . ?
C1 Co2 Co1 153.64(8) . . ?
C3 Co2 Co1 93.86(8) . . ?
C2 Co2 Co1 98.70(8) . . ?
C14 Co2 Co1 52.03(7) . . ?
C15 Co2 Co1 52.33(6) . . ?
O2 C2 Co2 177.0(3) . . ?
B2 N2 C22 123.1(2) . . ?
B2 N2 C21 125.2(2) . . ?
C22 N2 C21 111.74(19) . . ?
N2 B2 C18 118.7(2) . . ?
N2 B2 B1 123.4(2) . . ?
C18 B2 B1 117.9(2) . . ?
C9 Co3 C7 96.26(11) . . ?
C9 Co3 C8 108.08(11) . . ?
C7 Co3 C8 103.11(11) . . ?
C9 Co3 C17 141.14(10) . . ?
C7 Co3 C17 109.44(11) . . ?
C8 Co3 C17 94.23(10) . . ?
C9 Co3 C18 111.37(10) . . ?
C7 Co3 C18 97.34(10) . . ?
C8 Co3 C18 132.80(10) . . ?
C17 Co3 C18 38.62(9) . . ?
C9 Co3 Co4 91.96(8) . . ?
C7 Co3 Co4 149.10(8) . . ?
C8 Co3 Co4 102.48(8) . . ?
C17 Co3 Co4 51.49(7) . . ?
C18 Co3 Co4 52.13(6) . . ?
O3 C3 Co2 178.6(2) . . ?
C11 Co4 C10 97.80(11) . . ?
C11 Co4 C12 100.95(11) . . ?
C10 Co4 C12 105.97(13) . . ?
C11 Co4 C17 96.87(11) . . ?
C10 Co4 C17 105.49(12) . . ?
C12 Co4 C17 141.08(10) . . ?
C11 Co4 C18 102.08(10) . . ?
C10 Co4 C18 140.42(11) . . ?
C12 Co4 C18 103.38(10) . . ?
C17 Co4 C18 38.62(9) . . ?
C11 Co4 Co3 148.07(9) . . ?
C10 Co4 Co3 95.08(8) . . ?
C12 Co4 Co3 103.38(7) . . ?
C17 Co4 Co3 51.41(7) . . ?
C18 Co4 Co3 52.21(6) . . ?
O4 C4 Co1 176.9(2) . . ?
O5 C5 Co1 178.7(2) . . ?
O7 C7 Co3 177.2(2) . . ?
O6 C6 Co1 179.7(3) . . ?
O8 C8 Co3 176.5(2) . . ?
O9 C9 Co3 179.4(2) . . ?
O10 C10 Co4 178.6(3) . . ?
O11 C11 Co4 178.3(2) . . ?
O12 C12 Co4 177.7(2) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C13 143.7(2) . . ?
C15 C14 Co2 73.91(14) . . ?
C13 C14 Co2 132.92(17) . . ?
C15 C14 Co1 71.94(14) . . ?
C13 C14 Co1 130.61(16) . . ?
Co2 C14 Co1 76.77(8) . . ?
C14 C15 B1 155.5(2) . . ?
C14 C15 Co1 69.55(13) . . ?
B1 C15 Co1 131.56(16) . . ?
C14 C15 Co2 67.65(14) . . ?
B1 C15 Co2 125.00(16) . . ?
Co1 C15 Co2 74.42(8) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C16 145.0(2) . . ?
C18 C17 Co3 72.07(14) . . ?
C16 C17 Co3 133.72(18) . . ?
C18 C17 Co4 71.90(14) . . ?
C16 C17 Co4 129.52(18) . . ?
Co3 C17 Co4 77.09(9) . . ?
C17 C18 B2 154.9(2) . . ?
C17 C18 Co4 69.48(14) . . ?
B2 C18 Co4 133.78(17) . . ?
C17 C18 Co3 69.31(14) . . ?
B2 C18 Co3 120.15(15) . . ?
Co4 C18 Co3 75.67(8) . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 N1 B1 C15 9.9(4) . . . . ?
C20 N1 B1 C15 -167.6(2) . . . . ?
C19 N1 B1 B2 -169.0(2) . . . . ?
C20 N1 B1 B2 13.5(3) . . . . ?
C22 N2 B2 C18 -171.5(2) . . . . ?
C21 N2 B2 C18 5.9(3) . . . . ?
C22 N2 B2 B1 7.3(4) . . . . ?
C21 N2 B2 B1 -175.3(2) . . . . ?
N1 B1 B2 N2 -83.2(3) . . . . ?
C15 B1 B2 N2 97.9(3) . . . . ?
N1 B1 B2 C18 95.6(3) . . . . ?
C15 B1 B2 C18 -83.3(3) . . . . ?
C13 C14 C15 B1 17.2(8) . . . . ?
Co2 C14 C15 B1 -126.4(5) . . . . ?
Co1 C14 C15 B1 152.6(5) . . . . ?
C13 C14 C15 Co1 -135.4(4) . . . . ?
Co2 C14 C15 Co1 80.99(6) . . . . ?
C13 C14 C15 Co2 143.6(4) . . . . ?
Co1 C14 C15 Co2 -80.99(6) . . . . ?
N1 B1 C15 C14 -96.6(5) . . . . ?
B2 B1 C15 C14 82.3(6) . . . . ?
N1 B1 C15 Co1 48.2(3) . . . . ?
B2 B1 C15 Co1 -132.8(2) . . . . ?
N1 B1 C15 Co2 148.76(18) . . . . ?
B2 B1 C15 Co2 -32.3(3) . . . . ?
C16 C17 C18 B2 -26.3(8) . . . . ?
Co3 C17 C18 B2 117.4(5) . . . . ?
Co4 C17 C18 B2 -160.8(5) . . . . ?
C16 C17 C18 Co4 134.5(4) . . . . ?
Co3 C17 C18 Co4 -81.88(7) . . . . ?
C16 C17 C18 Co3 -143.6(4) . . . . ?
Co4 C17 C18 Co3 81.88(7) . . . . ?
N2 B2 C18 C17 -17.6(6) . . . . ?
B1 B2 C18 C17 163.5(4) . . . . ?
N2 B2 C18 Co4 -172.29(17) . . . . ?
B1 B2 C18 Co4 8.9(3) . . . . ?
N2 B2 C18 Co3 88.5(2) . . . . ?
B1 B2 C18 Co3 -90.4(2) . . . . ?

_refine_diff_density_max         0.777
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.075



