# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_jhl190516Co1_4
_database_code_depnum_ccdc_archive 'CCDC 2119374'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-10-31 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H32 B18 Co O3, C3 H10 N'
_chemical_formula_sum            'C13 H42 B18 Co N O3'
_chemical_formula_weight         513.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   19.5523(7)
_cell_length_b                   8.3138(3)
_cell_length_c                   33.9151(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.2840(10)
_cell_angle_gamma                90
_cell_volume                     5479.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    61778
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.646
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.854
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            61778
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.665
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6334
_reflns_number_gt                5428
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+7.6664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6334
_refine_ls_number_parameters     417
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_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
C1 C 0.47507(7) 0.72857(17) 0.37454(4) 0.0145(3) Uani 1 1 d . . . . .
H1 H 0.4843(17) 0.450(4) 0.4951(10) 0.016(11) Uiso 0.48(3) 1 d D . P A 1
H3 H 0.503(2) 1.034(4) 0.4866(8) 0.024(13) Uiso 0.48(3) 1 d D . P A 1
H3A H 0.493(2) 1.1826(19) 0.4726(12) 0.036(13) Uiso 0.52(3) 1 d D . P A 2
H1A H 0.474(2) 0.297(2) 0.4782(12) 0.032(13) Uiso 0.52(3) 1 d D . P A 2
O1 O 0.46046(7) 0.38814(17) 0.48132(4) 0.0337(3) Uani 1 1 d D . . . .
N1' N 0.17627(7) 0.57710(17) 0.27987(4) 0.0236(3) Uani 1 1 d . . . . .
H1' H 0.207130 0.660297 0.293677 0.028 Uiso 1 1 calc R U . . .
O2 O 0.28290(5) 0.75323(13) 0.31204(3) 0.0157(2) Uani 1 1 d . . . . .
H2 H 0.4507(9) 0.520(2) 0.4115(5) 0.018(4) Uiso 1 1 d . . . . .
H2A H 0.3958(9) 0.960(2) 0.4363(5) 0.023(5) Uiso 1 1 d . . . . .
C2 C 0.44170(8) 0.55914(18) 0.38413(4) 0.0150(3) Uani 1 1 d . . . . .
C2A C 0.35126(8) 0.92730(18) 0.42129(4) 0.0153(3) Uani 1 1 d . . . . .
O3 O 0.49912(7) 1.08922(17) 0.46675(4) 0.0303(3) Uani 1 1 d D . . . .
Co3 Co 0.36886(2) 0.74585(2) 0.38063(2) 0.01139(6) Uani 1 1 d . . . . .
B4A B 0.27189(9) 0.6724(2) 0.39378(5) 0.0154(3) Uani 1 1 d . . . . .
B4 B 0.42710(9) 0.8242(2) 0.33638(5) 0.0147(3) Uani 1 1 d . . . . .
H4A H 0.2596(8) 0.552(2) 0.3935(5) 0.017(4) Uiso 1 1 d . . . . .
H4 H 0.4336(8) 0.944(2) 0.3314(5) 0.017(4) Uiso 1 1 d . . . . .
B8A B 0.27723(8) 0.8124(2) 0.35200(5) 0.0145(3) Uani 1 1 d . . . . .
B5 B 0.50340(9) 0.7204(2) 0.32820(5) 0.0185(4) Uani 1 1 d . . . . .
H5A H 0.2064(10) 0.696(2) 0.4505(6) 0.028(5) Uiso 1 1 d . . . . .
H5 H 0.5479(10) 0.794(2) 0.3232(5) 0.027(5) Uiso 1 1 d . . . . .
B7A B 0.33028(9) 0.9799(2) 0.37317(5) 0.0155(3) Uani 1 1 d . . . . .
B6 B 0.51414(9) 0.5524(2) 0.35892(5) 0.0196(4) Uani 1 1 d . . . . .
H6A H 0.2929(9) 0.963(2) 0.4800(5) 0.020(4) Uiso 1 1 d . . . . .
H6 H 0.5620(9) 0.516(2) 0.3755(5) 0.024(5) Uiso 1 1 d . . . . .
B5A B 0.23239(9) 0.7725(2) 0.43132(5) 0.0199(4) Uani 1 1 d . . . . .
B8 B 0.35234(9) 0.6898(2) 0.32238(5) 0.0143(3) Uani 1 1 d . . . . .
B6A B 0.28315(9) 0.9340(2) 0.44953(5) 0.0194(4) Uani 1 1 d . . . . .
B7 B 0.36743(9) 0.5159(2) 0.35570(5) 0.0159(3) Uani 1 1 d . . . . .
H7A H 0.3594(9) 1.064(2) 0.3591(5) 0.019(4) Uiso 1 1 d . . . . .
H7 H 0.3325(8) 0.427(2) 0.3643(5) 0.014(4) Uiso 1 1 d . . . . .
B9A B 0.20399(9) 0.8083(2) 0.37996(5) 0.0190(4) Uani 1 1 d . . . . .
B9 B 0.42657(9) 0.6952(2) 0.29465(5) 0.0185(4) Uani 1 1 d . . . . .
H9A H 0.1559(10) 0.765(2) 0.3671(6) 0.030(5) Uiso 1 1 d . . . . .
H9 H 0.4229(9) 0.742(2) 0.2650(6) 0.024(5) Uiso 1 1 d . . . . .
B12A B 0.23932(9) 0.9976(2) 0.36715(5) 0.0193(4) Uani 1 1 d . . . . .
B10 B 0.48093(10) 0.5282(2) 0.30858(5) 0.0213(4) Uani 1 1 d . . . . .
H10A H 0.1670(9) 1.031(2) 0.4242(5) 0.027(5) Uiso 1 1 d . . . . .
H10 H 0.5110(10) 0.471(2) 0.2882(6) 0.031(5) Uiso 1 1 d . . . . .
B11A B 0.28853(10) 1.0711(2) 0.41115(5) 0.0201(4) Uani 1 1 d . . . . .
B11 B 0.44564(10) 0.4218(2) 0.34658(5) 0.0198(4) Uani 1 1 d . . . . .
H11A H 0.3002(9) 1.195(2) 0.4181(6) 0.028(5) Uiso 1 1 d . . . . .
H11 H 0.4516(10) 0.298(2) 0.3536(6) 0.031(5) Uiso 1 1 d . . . . .
B10A B 0.21044(9) 0.9694(2) 0.41477(6) 0.0222(4) Uani 1 1 d . . . . .
B12 B 0.38992(9) 0.5069(2) 0.30650(5) 0.0191(4) Uani 1 1 d . . . . .
H12A H 0.2146(9) 1.078(2) 0.3463(5) 0.025(5) Uiso 1 1 d . . . . .
H12 H 0.3615(10) 0.436(2) 0.2844(6) 0.031(5) Uiso 1 1 d . . . . .
C14 C 0.52748(9) 0.9953(2) 0.40287(5) 0.0226(3) Uani 1 1 d . . . . .
H14A H 0.560667 1.014003 0.383303 0.027 Uiso 1 1 calc R U . . .
H14B H 0.482737 1.041934 0.392040 0.027 Uiso 1 1 calc R U . . .
C13 C 0.51897(8) 0.81452(19) 0.40861(5) 0.0182(3) Uani 1 1 d . . . . .
H13A H 0.497747 0.796629 0.433444 0.022 Uiso 1 1 calc R U . . .
H13B H 0.565173 0.764420 0.411963 0.022 Uiso 1 1 calc R U . . .
C15 C 0.55277(8) 1.0801(2) 0.44144(5) 0.0255(4) Uani 1 1 d . . . . .
H15A H 0.592409 1.020717 0.455078 0.031 Uiso 1 1 calc R U . . .
H15B H 0.568411 1.190010 0.435612 0.031 Uiso 1 1 calc R U . . .
C17 C 0.34352(8) 0.4820(2) 0.46558(5) 0.0220(3) Uani 1 1 d . . . . .
H17A H 0.296023 0.464780 0.472250 0.026 Uiso 1 1 calc R U . . .
H17B H 0.345858 0.442530 0.438222 0.026 Uiso 1 1 calc R U . . .
C16 C 0.35957(8) 0.66164(19) 0.46720(4) 0.0182(3) Uani 1 1 d . . . . .
H16A H 0.409582 0.676811 0.466238 0.022 Uiso 1 1 calc R U . . .
H16B H 0.347968 0.705191 0.492809 0.022 Uiso 1 1 calc R U . . .
C18 C 0.39283(9) 0.3861(2) 0.49385(5) 0.0282(4) Uani 1 1 d . . . . .
H18A H 0.394353 0.432317 0.520838 0.034 Uiso 1 1 calc R U . . .
H18B H 0.376452 0.273679 0.494891 0.034 Uiso 1 1 calc R U . . .
C19 C 0.18785(10) 0.4245(2) 0.30238(6) 0.0357(4) Uani 1 1 d . . . . .
H19A H 0.158951 0.339606 0.289238 0.054 Uiso 1 1 calc R U . . .
H19B H 0.175886 0.439567 0.329447 0.054 Uiso 1 1 calc R U . . .
H19C H 0.236364 0.393492 0.303298 0.054 Uiso 1 1 calc R U . . .
C1A C 0.32034(7) 0.75762(18) 0.43329(4) 0.0153(3) Uani 1 1 d . . . . .
C20 C 0.19506(10) 0.5618(2) 0.23884(5) 0.0343(4) Uani 1 1 d . . . . .
H20A H 0.166621 0.478483 0.224723 0.051 Uiso 1 1 calc R U . . .
H20B H 0.243709 0.532152 0.239690 0.051 Uiso 1 1 calc R U . . .
H20C H 0.187276 0.664772 0.224997 0.051 Uiso 1 1 calc R U . . .
C21 C 0.10430(9) 0.6348(3) 0.27983(6) 0.0362(4) Uani 1 1 d . . . . .
H21A H 0.099114 0.738604 0.266162 0.054 Uiso 1 1 calc R U . . .
H21B H 0.093626 0.647270 0.307233 0.054 Uiso 1 1 calc R U . . .
H21C H 0.072707 0.556394 0.266081 0.054 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
C1 C13 1.538(2) . ?
C1 C2 1.601(2) . ?
C1 B4 1.709(2) . ?
C1 B5 1.724(2) . ?
C1 B6 1.760(2) . ?
C1 Co3 2.1141(14) . ?
O1 C18 1.432(2) . ?
O1 H1 0.809(10) . ?
O1 H1A 0.812(10) . ?
N1' C20 1.483(2) . ?
N1' C19 1.486(2) . ?
N1' C21 1.486(2) . ?
N1' H1' 1.0000 . ?
O2 B8A 1.4576(19) . ?
O2 B8 1.4630(19) . ?
C2 B7 1.691(2) . ?
C2 B11 1.718(2) . ?
C2 B6 1.734(2) . ?
C2 Co3 2.1012(15) . ?
C2 H2 0.979(17) . ?
C2A C1A 1.605(2) . ?
C2A B7A 1.696(2) . ?
C2A B11A 1.720(2) . ?
C2A B6A 1.724(2) . ?
C2A Co3 2.0975(15) . ?
C2A H2A 0.997(18) . ?
O3 C15 1.428(2) . ?
O3 H3 0.813(10) . ?
O3 H3A 0.813(10) . ?
Co3 B8A 2.0195(16) . ?
Co3 B8 2.0208(16) . ?
Co3 B4 2.0851(17) . ?
Co3 B4A 2.0862(17) . ?
Co3 B7 2.0893(17) . ?
Co3 B7A 2.0921(17) . ?
Co3 C1A 2.1144(15) . ?
B4A C1A 1.708(2) . ?
B4A B9A 1.767(2) . ?
B4A B5A 1.768(2) . ?
B4A B8A 1.846(2) . ?
B4A H4A 1.026(18) . ?
B4 B5 1.772(2) . ?
B4 B9 1.775(2) . ?
B4 B8 1.860(2) . ?
B4 H4 1.020(17) . ?
B8A B9A 1.802(2) . ?
B8A B12A 1.807(2) . ?
B8A B7A 1.835(2) . ?
B8A B8 2.128(2) . ?
B5 B6 1.741(3) . ?
B5 B10 1.768(3) . ?
B5 B9 1.795(3) . ?
B5 H5 1.090(19) . ?
B7A B11A 1.769(2) . ?
B7A B12A 1.774(2) . ?
B7A H7A 1.050(18) . ?
B6 B11 1.739(3) . ?
B6 B10 1.770(3) . ?
B6 H6 1.081(18) . ?
B5A C1A 1.718(2) . ?
B5A B6A 1.742(3) . ?
B5A B10A 1.768(3) . ?
B5A B9A 1.794(3) . ?
B5A H5A 1.075(19) . ?
B8 B12 1.797(2) . ?
B8 B9 1.814(2) . ?
B8 B7 1.839(2) . ?
B6A B11A 1.742(3) . ?
B6A C1A 1.752(2) . ?
B6A B10A 1.769(3) . ?
B6A H6A 1.057(17) . ?
B7 B12 1.773(2) . ?
B7 B11 1.775(2) . ?
B7 H7 1.066(17) . ?
B9A B10A 1.781(3) . ?
B9A B12A 1.791(3) . ?
B9A H9A 1.054(19) . ?
B9 B10 1.781(3) . ?
B9 B12 1.786(3) . ?
B9 H9 1.072(19) . ?
B12A B10A 1.784(3) . ?
B12A B11A 1.792(3) . ?
B12A H12A 1.051(18) . ?
B10 B11 1.764(3) . ?
B10 B12 1.782(3) . ?
B10 H10 1.069(19) . ?
B11A B10A 1.761(3) . ?
B11A H11A 1.08(2) . ?
B11 B12 1.792(3) . ?
B11 H11 1.06(2) . ?
B10A H10A 1.068(18) . ?
B12 H12 1.062(19) . ?
C14 C15 1.521(2) . ?
C14 C13 1.527(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 C18 1.511(2) . ?
C17 C16 1.526(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16 C1A 1.534(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
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 . ?

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
C13 C1 C2 117.55(12) . . ?
C13 C1 B4 124.59(12) . . ?
C2 C1 B4 111.17(11) . . ?
C13 C1 B5 119.65(12) . . ?
C2 C1 B5 109.22(12) . . ?
B4 C1 B5 62.13(9) . . ?
C13 C1 B6 112.82(12) . . ?
C2 C1 B6 61.89(10) . . ?
B4 C1 B6 112.30(12) . . ?
B5 C1 B6 59.95(10) . . ?
C13 C1 Co3 111.62(10) . . ?
C2 C1 Co3 67.26(7) . . ?
B4 C1 Co3 65.10(7) . . ?
B5 C1 Co3 120.59(9) . . ?
B6 C1 Co3 123.32(10) . . ?
C18 O1 H1 109(3) . . ?
C18 O1 H1A 110(3) . . ?
C20 N1' C19 111.69(15) . . ?
C20 N1' C21 111.02(14) . . ?
C19 N1' C21 111.52(15) . . ?
C20 N1' H1' 107.5 . . ?
C19 N1' H1' 107.5 . . ?
C21 N1' H1' 107.5 . . ?
B8A O2 B8 93.54(11) . . ?
C1 C2 B7 114.51(12) . . ?
C1 C2 B11 112.44(12) . . ?
B7 C2 B11 62.72(10) . . ?
C1 C2 B6 63.57(10) . . ?
B7 C2 B6 114.13(12) . . ?
B11 C2 B6 60.51(10) . . ?
C1 C2 Co3 68.11(7) . . ?
B7 C2 Co3 65.82(8) . . ?
B11 C2 Co3 122.27(10) . . ?
B6 C2 Co3 125.53(10) . . ?
C1 C2 H2 116.6(10) . . ?
B7 C2 H2 121.6(10) . . ?
B11 C2 H2 117.8(10) . . ?
B6 C2 H2 112.7(10) . . ?
Co3 C2 H2 110.3(10) . . ?
C1A C2A B7A 114.36(12) . . ?
C1A C2A B11A 112.42(12) . . ?
B7A C2A B11A 62.38(10) . . ?
C1A C2A B6A 63.40(10) . . ?
B7A C2A B6A 113.95(12) . . ?
B11A C2A B6A 60.75(10) . . ?
C1A C2A Co3 68.16(7) . . ?
B7A C2A Co3 65.96(8) . . ?
B11A C2A Co3 122.22(10) . . ?
B6A C2A Co3 125.51(10) . . ?
C1A C2A H2A 116.2(10) . . ?
B7A C2A H2A 121.8(10) . . ?
B11A C2A H2A 118.5(11) . . ?
B6A C2A H2A 113.1(10) . . ?
Co3 C2A H2A 109.5(10) . . ?
C15 O3 H3 117(3) . . ?
C15 O3 H3A 110(3) . . ?
B8A Co3 B8 63.56(7) . . ?
B8A Co3 B4 95.39(7) . . ?
B8 Co3 B4 53.84(7) . . ?
B8A Co3 B4A 53.40(7) . . ?
B8 Co3 B4A 95.14(7) . . ?
B4 Co3 B4A 145.70(7) . . ?
B8A Co3 B7 94.85(7) . . ?
B8 Co3 B7 53.12(7) . . ?
B4 Co3 B7 88.79(7) . . ?
B4A Co3 B7 81.16(7) . . ?
B8A Co3 B7A 52.97(7) . . ?
B8 Co3 B7A 94.55(7) . . ?
B4 Co3 B7A 80.83(7) . . ?
B4A Co3 B7A 88.51(7) . . ?
B7 Co3 B7A 144.43(7) . . ?
B8A Co3 C2A 85.30(6) . . ?
B8 Co3 C2A 142.02(6) . . ?
B4 Co3 C2A 112.97(6) . . ?
B4A Co3 C2A 81.47(6) . . ?
B7 Co3 C2A 158.16(7) . . ?
B7A Co3 C2A 47.75(6) . . ?
B8A Co3 C2 142.18(6) . . ?
B8 Co3 C2 85.40(6) . . ?
B4 Co3 C2 81.45(6) . . ?
B4A Co3 C2 113.44(6) . . ?
B7 Co3 C2 47.61(6) . . ?
B7A Co3 C2 157.99(6) . . ?
C2A Co3 C2 130.78(6) . . ?
B8A Co3 C1 143.22(6) . . ?
B8 Co3 C1 86.70(6) . . ?
B4 Co3 C1 48.03(6) . . ?
B4A Co3 C1 157.88(6) . . ?
B7 Co3 C1 82.42(6) . . ?
B7A Co3 C1 113.36(6) . . ?
C2A Co3 C1 110.29(6) . . ?
C2 Co3 C1 44.63(6) . . ?
B8A Co3 C1A 86.38(6) . . ?
B8 Co3 C1A 142.92(6) . . ?
B4 Co3 C1A 157.59(7) . . ?
B4A Co3 C1A 47.98(6) . . ?
B7 Co3 C1A 113.38(6) . . ?
B7A Co3 C1A 82.52(6) . . ?
C2A Co3 C1A 44.79(6) . . ?
C2 Co3 C1A 110.52(6) . . ?
C1 Co3 C1A 128.46(6) . . ?
C1A B4A B9A 106.18(12) . . ?
C1A B4A B5A 59.21(9) . . ?
B9A B4A B5A 61.00(10) . . ?
C1A B4A B8A 105.50(12) . . ?
B9A B4A B8A 59.79(10) . . ?
B5A B4A B8A 108.75(12) . . ?
C1A B4A Co3 66.87(8) . . ?
B9A B4A Co3 115.46(11) . . ?
B5A B4A Co3 119.66(11) . . ?
B8A B4A Co3 61.45(7) . . ?
C1A B4A H4A 121.3(9) . . ?
B9A B4A H4A 116.8(9) . . ?
B5A B4A H4A 110.1(9) . . ?
B8A B4A H4A 129.8(9) . . ?
Co3 B4A H4A 120.1(9) . . ?
C1 B4 B5 59.34(9) . . ?
C1 B4 B9 106.12(12) . . ?
B5 B4 B9 60.81(10) . . ?
C1 B4 B8 105.34(11) . . ?
B5 B4 B8 108.61(12) . . ?
B9 B4 B8 59.84(10) . . ?
C1 B4 Co3 66.87(8) . . ?
B5 B4 Co3 119.74(11) . . ?
B9 B4 Co3 115.41(11) . . ?
B8 B4 Co3 61.32(7) . . ?
C1 B4 H4 120.7(9) . . ?
B5 B4 H4 109.1(10) . . ?
B9 B4 H4 116.6(9) . . ?
B8 B4 H4 130.8(9) . . ?
Co3 B4 H4 120.8(9) . . ?
O2 B8A B9A 128.94(13) . . ?
O2 B8A B12A 128.85(13) . . ?
B9A B8A B12A 59.50(10) . . ?
O2 B8A B7A 121.52(13) . . ?
B9A B8A B7A 104.85(12) . . ?
B12A B8A B7A 58.29(9) . . ?
O2 B8A B4A 121.14(13) . . ?
B9A B8A B4A 57.94(9) . . ?
B12A B8A B4A 105.06(12) . . ?
B7A B8A B4A 104.79(11) . . ?
O2 B8A Co3 101.57(10) . . ?
B9A B8A Co3 117.13(10) . . ?
B12A B8A Co3 117.82(10) . . ?
B7A B8A Co3 65.55(7) . . ?
B4A B8A Co3 65.15(7) . . ?
O2 B8A B8 43.33(7) . . ?
B9A B8A B8 150.27(13) . . ?
B12A B8A B8 150.23(12) . . ?
B7A B8A B8 99.12(10) . . ?
B4A B8A B8 99.20(10) . . ?
Co3 B8A B8 58.25(6) . . ?
C1 B5 B6 61.05(10) . . ?
C1 B5 B10 106.70(12) . . ?
B6 B5 B10 60.60(10) . . ?
C1 B5 B4 58.52(9) . . ?
B6 B5 B4 110.21(13) . . ?
B10 B5 B4 108.69(12) . . ?
C1 B5 B9 104.61(12) . . ?
B6 B5 B9 108.89(13) . . ?
B10 B5 B9 59.99(10) . . ?
B4 B5 B9 59.68(10) . . ?
C1 B5 H5 117.4(10) . . ?
B6 B5 H5 119.6(10) . . ?
B10 B5 H5 128.0(10) . . ?
B4 B5 H5 116.9(10) . . ?
B9 B5 H5 126.4(10) . . ?
C2A B7A B11A 59.48(9) . . ?
C2A B7A B12A 105.44(12) . . ?
B11A B7A B12A 60.77(10) . . ?
C2A B7A B8A 104.35(12) . . ?
B11A B7A B8A 108.90(12) . . ?
B12A B7A B8A 60.08(10) . . ?
C2A B7A Co3 66.29(8) . . ?
B11A B7A Co3 119.97(11) . . ?
B12A B7A Co3 115.78(11) . . ?
B8A B7A Co3 61.49(7) . . ?
C2A B7A H7A 121.6(10) . . ?
B11A B7A H7A 111.2(10) . . ?
B12A B7A H7A 118.6(9) . . ?
B8A B7A H7A 129.8(9) . . ?
Co3 B7A H7A 118.0(9) . . ?
C2 B6 B11 59.31(10) . . ?
C2 B6 B5 102.59(12) . . ?
B11 B6 B5 108.51(13) . . ?
C2 B6 C1 54.54(9) . . ?
B11 B6 C1 104.11(12) . . ?
B5 B6 C1 59.00(10) . . ?
C2 B6 B10 104.25(12) . . ?
B11 B6 B10 60.36(11) . . ?
B5 B6 B10 60.44(11) . . ?
C1 B6 B10 105.04(12) . . ?
C2 B6 H6 117.4(10) . . ?
B11 B6 H6 123.2(10) . . ?
B5 B6 H6 125.3(10) . . ?
C1 B6 H6 117.3(10) . . ?
B10 B6 H6 132.4(10) . . ?
C1A B5A B6A 60.85(10) . . ?
C1A B5A B4A 58.66(9) . . ?
B6A B5A B4A 109.97(13) . . ?
C1A B5A B10A 106.63(13) . . ?
B6A B5A B10A 60.52(11) . . ?
B4A B5A B10A 108.51(13) . . ?
C1A B5A B9A 104.58(12) . . ?
B6A B5A B9A 108.67(13) . . ?
B4A B5A B9A 59.48(10) . . ?
B10A B5A B9A 59.99(10) . . ?
C1A B5A H5A 118.1(10) . . ?
B6A B5A H5A 121.8(10) . . ?
B4A B5A H5A 115.6(10) . . ?
B10A B5A H5A 128.6(10) . . ?
B9A B5A H5A 124.7(10) . . ?
O2 B8 B12 129.23(13) . . ?
O2 B8 B9 129.85(13) . . ?
B12 B8 B9 59.27(10) . . ?
O2 B8 B7 120.87(13) . . ?
B12 B8 B7 58.36(9) . . ?
B9 B8 B7 104.74(12) . . ?
O2 B8 B4 121.84(13) . . ?
B12 B8 B4 104.43(11) . . ?
B9 B8 B4 57.75(9) . . ?
B7 B8 B4 104.29(11) . . ?
O2 B8 Co3 101.32(10) . . ?
B12 B8 Co3 117.47(10) . . ?
B9 B8 Co3 116.72(10) . . ?
B7 B8 Co3 65.35(8) . . ?
B4 B8 Co3 64.85(7) . . ?
O2 B8 B8A 43.13(7) . . ?
B12 B8 B8A 150.80(12) . . ?
B9 B8 B8A 149.92(12) . . ?
B7 B8 B8A 99.17(10) . . ?
B4 B8 B8A 98.94(10) . . ?
Co3 B8 B8A 58.19(6) . . ?
C2A B6A B11A 59.50(10) . . ?
C2A B6A B5A 102.87(12) . . ?
B11A B6A B5A 108.54(13) . . ?
C2A B6A C1A 54.97(9) . . ?
B11A B6A C1A 104.57(12) . . ?
B5A B6A C1A 58.89(10) . . ?
C2A B6A B10A 104.38(12) . . ?
B11A B6A B10A 60.21(11) . . ?
B5A B6A B10A 60.47(11) . . ?
C1A B6A B10A 105.11(12) . . ?
C2A B6A H6A 118.8(9) . . ?
B11A B6A H6A 124.1(10) . . ?
B5A B6A H6A 123.9(10) . . ?
C1A B6A H6A 117.5(10) . . ?
B10A B6A H6A 131.2(9) . . ?
C2 B7 B12 105.04(12) . . ?
C2 B7 B11 59.38(10) . . ?
B12 B7 B11 60.67(10) . . ?
C2 B7 B8 104.67(12) . . ?
B12 B7 B8 59.63(10) . . ?
B11 B7 B8 108.83(12) . . ?
C2 B7 Co3 66.56(8) . . ?
B12 B7 Co3 115.19(11) . . ?
B11 B7 Co3 120.01(11) . . ?
B8 B7 Co3 61.53(7) . . ?
C2 B7 H7 121.8(9) . . ?
B12 B7 H7 117.4(9) . . ?
B11 B7 H7 109.5(9) . . ?
B8 B7 H7 130.2(9) . . ?
Co3 B7 H7 120.1(9) . . ?
B4A B9A B10A 107.98(12) . . ?
B4A B9A B12A 109.14(12) . . ?
B10A B9A B12A 59.92(11) . . ?
B4A B9A B5A 59.53(10) . . ?
B10A B9A B5A 59.29(10) . . ?
B12A B9A B5A 107.14(13) . . ?
B4A B9A B8A 62.27(10) . . ?
B10A B9A B8A 109.38(13) . . ?
B12A B9A B8A 60.39(10) . . ?
B5A B9A B8A 109.56(12) . . ?
B4A B9A H9A 120.2(10) . . ?
B10A B9A H9A 121.6(10) . . ?
B12A B9A H9A 123.2(10) . . ?
B5A B9A H9A 120.8(11) . . ?
B8A B9A H9A 120.9(11) . . ?
B4 B9 B10 107.96(12) . . ?
B4 B9 B12 108.53(12) . . ?
B10 B9 B12 59.95(11) . . ?
B4 B9 B5 59.52(10) . . ?
B10 B9 B5 59.25(10) . . ?
B12 B9 B5 106.74(12) . . ?
B4 B9 B8 62.41(10) . . ?
B10 B9 B8 109.34(13) . . ?
B12 B9 B8 59.87(10) . . ?
B5 B9 B8 109.63(12) . . ?
B4 B9 H9 121.6(10) . . ?
B10 B9 H9 120.5(10) . . ?
B12 B9 H9 122.7(10) . . ?
B5 B9 H9 121.2(10) . . ?
B8 B9 H9 121.3(10) . . ?
B7A B12A B10A 107.31(12) . . ?
B7A B12A B9A 107.91(12) . . ?
B10A B12A B9A 59.76(11) . . ?
B7A B12A B11A 59.48(10) . . ?
B10A B12A B11A 59.01(10) . . ?
B9A B12A B11A 106.48(13) . . ?
B7A B12A B8A 61.63(9) . . ?
B10A B12A B8A 109.02(13) . . ?
B9A B12A B8A 60.11(10) . . ?
B11A B12A B8A 109.12(12) . . ?
B7A B12A H12A 120.8(10) . . ?
B10A B12A H12A 121.6(10) . . ?
B9A B12A H12A 124.1(10) . . ?
B11A B12A H12A 120.6(10) . . ?
B8A B12A H12A 121.6(10) . . ?
B11 B10 B5 106.20(12) . . ?
B11 B10 B6 58.95(10) . . ?
B5 B10 B6 58.96(10) . . ?
B11 B10 B9 108.35(13) . . ?
B5 B10 B9 60.76(10) . . ?
B6 B10 B9 108.20(13) . . ?
B11 B10 B12 60.69(10) . . ?
B5 B10 B12 108.10(13) . . ?
B6 B10 B12 107.98(13) . . ?
B9 B10 B12 60.16(10) . . ?
B11 B10 H10 122.3(11) . . ?
B5 B10 H10 121.1(11) . . ?
B6 B10 H10 120.3(10) . . ?
B9 B10 H10 122.2(10) . . ?
B12 B10 H10 123.3(10) . . ?
C2A B11A B6A 59.75(10) . . ?
C2A B11A B10A 104.91(13) . . ?
B6A B11A B10A 60.67(11) . . ?
C2A B11A B7A 58.13(9) . . ?
B6A B11A B7A 109.52(12) . . ?
B10A B11A B7A 108.53(13) . . ?
C2A B11A B12A 103.63(12) . . ?
B6A B11A B12A 109.18(13) . . ?
B10A B11A B12A 60.26(10) . . ?
B7A B11A B12A 59.75(10) . . ?
C2A B11A H11A 119.5(10) . . ?
B6A B11A H11A 119.5(10) . . ?
B10A B11A H11A 127.6(10) . . ?
B7A B11A H11A 117.7(10) . . ?
B12A B11A H11A 126.2(10) . . ?
C2 B11 B6 60.18(10) . . ?
C2 B11 B10 105.15(13) . . ?
B6 B11 B10 60.69(11) . . ?
C2 B11 B7 57.90(9) . . ?
B6 B11 B7 109.79(13) . . ?
B10 B11 B7 108.66(13) . . ?
C2 B11 B12 103.13(12) . . ?
B6 B11 B12 108.93(13) . . ?
B10 B11 B12 60.14(10) . . ?
B7 B11 B12 59.62(10) . . ?
C2 B11 H11 119.4(11) . . ?
B6 B11 H11 119.3(11) . . ?
B10 B11 H11 127.5(11) . . ?
B7 B11 H11 117.7(11) . . ?
B12 B11 H11 126.6(11) . . ?
B11A B10A B5A 106.51(12) . . ?
B11A B10A B6A 59.12(10) . . ?
B5A B10A B6A 59.01(10) . . ?
B11A B10A B9A 108.27(13) . . ?
B5A B10A B9A 60.72(11) . . ?
B6A B10A B9A 108.05(13) . . ?
B11A B10A B12A 60.73(10) . . ?
B5A B10A B12A 108.59(13) . . ?
B6A B10A B12A 108.31(13) . . ?
B9A B10A B12A 60.32(10) . . ?
B11A B10A H10A 121.0(10) . . ?
B5A B10A H10A 121.3(10) . . ?
B6A B10A H10A 119.2(10) . . ?
B9A B10A H10A 123.7(10) . . ?
B12A B10A H10A 123.2(10) . . ?
B7 B12 B10 107.94(12) . . ?
B7 B12 B9 108.77(12) . . ?
B10 B12 B9 59.89(10) . . ?
B7 B12 B11 59.70(10) . . ?
B10 B12 B11 59.17(10) . . ?
B9 B12 B11 106.93(13) . . ?
B7 B12 B8 62.00(10) . . ?
B10 B12 B8 110.09(13) . . ?
B9 B12 B8 60.85(10) . . ?
B11 B12 B8 109.96(12) . . ?
B7 B12 H12 121.6(10) . . ?
B10 B12 H12 121.8(10) . . ?
B9 B12 H12 121.3(10) . . ?
B11 B12 H12 123.0(10) . . ?
B8 B12 H12 118.8(10) . . ?
C15 C14 C13 112.13(14) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C13 C1 114.91(13) . . ?
C14 C13 H13A 108.5 . . ?
C1 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
O3 C15 C14 110.51(13) . . ?
O3 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C18 C17 C16 112.29(14) . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C17 C16 C1A 113.45(13) . . ?
C17 C16 H16A 108.9 . . ?
C1A C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C1A C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
O1 C18 C17 110.56(14) . . ?
O1 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
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 . . ?
C16 C1A C2A 118.42(12) . . ?
C16 C1A B4A 124.12(13) . . ?
C2A C1A B4A 110.96(11) . . ?
C16 C1A B5A 118.86(13) . . ?
C2A C1A B5A 109.27(12) . . ?
B4A C1A B5A 62.14(10) . . ?
C16 C1A B6A 112.97(12) . . ?
C2A C1A B6A 61.63(10) . . ?
B4A C1A B6A 112.35(12) . . ?
B5A C1A B6A 60.26(10) . . ?
C16 C1A Co3 112.04(10) . . ?
C2A C1A Co3 67.05(7) . . ?
B4A C1A Co3 65.15(7) . . ?
B5A C1A Co3 120.68(10) . . ?
B6A C1A Co3 122.97(10) . . ?
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 . . ?
N1' C21 H21A 109.5 . . ?
N1' C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1' C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A^b O3 0.812(10) 1.850(11) 2.660(2) 175(4) 1_545 yes
N1' H1' O2 1.00 1.73 2.6801(17) 158.3 . yes
O3 H3^a O3 0.813(10) 1.888(12) 2.696(3) 173(4) 5_676 yes

_refine_diff_density_max         0.289
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_jhl190527Co1_3
_database_code_depnum_ccdc_archive 'CCDC 2119375'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-10-31 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H26 B18 Co O2, C3 H10 N'
_chemical_formula_sum            'C10 H36 B18 Co N O2'
_chemical_formula_weight         455.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.2195(12)
_cell_length_b                   12.1823(9)
_cell_length_c                   20.1517(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4718.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    42516
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.592
_exptl_crystal_size_mid          0.591
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    0.738
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4997
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.670
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            42516
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_av_R_equivalents  0.1291
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.282
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5413
_reflns_number_gt                3691
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+14.2314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5413
_refine_ls_number_parameters     391
_refine_ls_number_restraints     570
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.011
_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 0.27173(15) 0.4971(3) 0.72841(15) 0.0244(7) Uani 1 1 d . . . . .
H1' H 0.291578 0.558595 0.701532 0.029 Uiso 1 1 calc R U . . .
O2 O 0.33169(13) 0.6650(2) 0.66180(12) 0.0224(6) Uani 1 1 d . . . . .
H2 H 0.443(2) 0.595(4) 0.448(2) 0.034(12) Uiso 1 1 d . . . . .
B4 B 0.3467(2) 0.7939(3) 0.5423(2) 0.0193(8) Uani 1 1 d . . . . .
H4A H 0.4302(19) 0.891(3) 0.6295(19) 0.023(10) Uiso 1 1 d . . . . .
H4 H 0.3513(17) 0.879(3) 0.5597(16) 0.007(8) Uiso 1 1 d . . . . .
Co3 Co 0.42962(2) 0.68859(4) 0.56528(2) 0.01523(14) Uani 1 1 d . . . . .
B7 B 0.3668(2) 0.5564(4) 0.5379(2) 0.0196(8) Uani 1 1 d . . . . .
H7A H 0.455(2) 0.485(4) 0.625(2) 0.036(12) Uiso 1 1 d . . . . .
H7 H 0.384(2) 0.471(4) 0.551(2) 0.032(12) Uiso 1 1 d . . . . .
B6 B 0.3415(2) 0.6784(4) 0.4190(2) 0.0240(9) Uani 1 1 d . . . . .
H6A H 0.6383(18) 0.724(3) 0.6311(17) 0.014(9) Uiso 1 1 d . . . . .
H6 H 0.353(2) 0.683(3) 0.367(2) 0.029(11) Uiso 1 1 d . . . . .
B5 B 0.3055(2) 0.7856(4) 0.4643(2) 0.0235(9) Uani 1 1 d . . . . .
H5A H 0.553(2) 0.898(4) 0.678(2) 0.031(12) Uiso 1 1 d . . . . .
H5 H 0.294(2) 0.856(4) 0.441(2) 0.031(11) Uiso 1 1 d . . . . .
B8 B 0.3284(2) 0.6678(4) 0.5894(2) 0.0213(9) Uani 1 1 d . . . . .
B9 B 0.2643(2) 0.7313(4) 0.5364(2) 0.0244(9) Uani 1 1 d . . . . .
H9A H 0.439(2) 0.807(4) 0.758(2) 0.035(12) Uiso 1 1 d . . . . .
H9 H 0.2210(19) 0.770(3) 0.5582(18) 0.021(10) Uiso 1 1 d . . . . .
B10 B 0.2607(2) 0.6592(4) 0.4598(2) 0.0238(9) Uani 1 1 d . . . . .
H10A H 0.576(2) 0.709(3) 0.768(2) 0.033(12) Uiso 1 1 d . . . . .
H10 H 0.213(2) 0.648(3) 0.4318(19) 0.024(10) Uiso 1 1 d . . . . .
B11 B 0.3245(2) 0.5562(4) 0.4600(2) 0.0233(9) Uani 1 1 d . . . . .
H11A H 0.581(2) 0.514(4) 0.675(2) 0.038(12) Uiso 1 1 d . . . . .
H11 H 0.3236(18) 0.479(3) 0.4330(17) 0.016(9) Uiso 1 1 d . . . . .
B12 B 0.2761(2) 0.5859(4) 0.5345(2) 0.0233(9) Uani 1 1 d . . . . .
H12A H 0.456(2) 0.564(4) 0.753(2) 0.034(12) Uiso 1 1 d . . . . .
H12 H 0.238(2) 0.526(3) 0.5547(18) 0.024(11) Uiso 1 1 d . . . . .
C2A C 0.53024(19) 0.6395(3) 0.59315(18) 0.0193(7) Uani 1 1 d . . . . .
H2A H 0.555536 0.600360 0.549028 0.023 Uiso 1 1 calc R U . . .
B4A B 0.4491(2) 0.8105(4) 0.6364(2) 0.0194(8) Uani 1 1 d . . . . .
C13 C 0.4477(3) 0.8313(4) 0.4420(2) 0.0192(11) Uani 0.710(5) 1 d . . P A 1
H13A H 0.425715 0.868504 0.403676 0.023 Uiso 0.710(5) 1 calc R U P A 1
H13B H 0.460142 0.888666 0.474708 0.023 Uiso 0.710(5) 1 calc R U P A 1
C14 C 0.5150(3) 0.7760(4) 0.4180(2) 0.0191(11) Uani 0.710(5) 1 d . . P A 1
H14A H 0.530261 0.721493 0.451444 0.023 Uiso 0.710(5) 1 calc R U P A 1
H14B H 0.505706 0.736429 0.376070 0.023 Uiso 0.710(5) 1 calc R U P A 1
C15 C 0.5713(7) 0.8562(13) 0.4072(6) 0.0234(18) Uani 0.710(5) 1 d . . P A 1
H15A H 0.613109 0.818456 0.389768 0.028 Uiso 0.710(5) 1 calc R U P A 1
H15B H 0.556419 0.911646 0.374154 0.028 Uiso 0.710(5) 1 calc R U P A 1
O1 O 0.5878(2) 0.9100(4) 0.4700(2) 0.0335(11) Uani 0.710(5) 1 d . . P A 1
H1O H 0.552335 0.942601 0.484263 0.050 Uiso 0.710(5) 1 calc R U P A 1
C14A C 0.5701(7) 0.7830(10) 0.4773(6) 0.019(3) Uani 0.290(5) 1 d . . P A 2
H14C H 0.536065 0.725673 0.464756 0.023 Uiso 0.290(5) 1 calc R U P A 2
H14D H 0.615003 0.746981 0.487771 0.023 Uiso 0.290(5) 1 calc R U P A 2
C13A C 0.5437(7) 0.8482(11) 0.5377(6) 0.020(2) Uani 0.290(5) 1 d . . P A 2
H13C H 0.503864 0.894556 0.524072 0.024 Uiso 0.290(5) 1 calc R U P A 2
H13D H 0.581146 0.897310 0.553757 0.024 Uiso 0.290(5) 1 calc R U P A 2
C15A C 0.580(2) 0.869(4) 0.4178(18) 0.0234(18) Uani 0.290(5) 1 d . . P A 2
H15C H 0.603055 0.936594 0.433607 0.028 Uiso 0.290(5) 1 calc R U P A 2
H15D H 0.608008 0.836550 0.381551 0.028 Uiso 0.290(5) 1 calc R U P A 2
O1A O 0.5115(5) 0.8915(10) 0.3960(5) 0.036(3) Uani 0.290(5) 1 d . . P A 2
H1AO H 0.488333 0.918118 0.427450 0.054 Uiso 0.290(5) 1 calc R U P A 2
C1A C 0.52069(18) 0.7707(3) 0.59482(17) 0.0169(7) Uani 1 1 d . . . . .
H1A H 0.540341 0.818145 0.551080 0.020 Uiso 0.7 1 calc R U P A 2
C1 C 0.39220(18) 0.7528(3) 0.47460(17) 0.0167(7) Uani 1 1 d . . . . .
H1 H 0.433894 0.807529 0.454260 0.020 Uiso 0.3 1 calc R U P A 1
C2 C 0.40236(19) 0.6224(3) 0.47249(18) 0.0189(7) Uani 1 1 d . . . . .
B8A B 0.4071(2) 0.6807(4) 0.6631(2) 0.0214(8) Uani 1 1 d . . . . .
C16 C 0.3107(3) 0.3980(4) 0.7107(3) 0.0514(13) Uani 1 1 d . . . . .
H16A H 0.302526 0.380494 0.663853 0.077 Uiso 1 1 calc R U . . .
H16B H 0.295056 0.336676 0.738379 0.077 Uiso 1 1 calc R U . . .
H16C H 0.360440 0.410645 0.717923 0.077 Uiso 1 1 calc R U . . .
B7A B 0.4662(2) 0.5712(4) 0.6328(2) 0.0211(9) Uani 1 1 d . . . . .
C17 C 0.2815(3) 0.5267(5) 0.7990(2) 0.0512(14) Uani 1 1 d . . . . .
H17A H 0.330900 0.541037 0.807449 0.077 Uiso 1 1 calc R U . . .
H17B H 0.265788 0.465922 0.827151 0.077 Uiso 1 1 calc R U . . .
H17C H 0.254342 0.592613 0.809214 0.077 Uiso 1 1 calc R U . . .
B6A B 0.5849(2) 0.7122(4) 0.6453(2) 0.0217(9) Uani 1 1 d . . . . .
C18 C 0.1971(2) 0.4885(5) 0.7105(3) 0.0510(14) Uani 1 1 d . . . . .
H18A H 0.192862 0.470137 0.663319 0.077 Uiso 1 1 calc R U . . .
H18B H 0.174011 0.558761 0.719113 0.077 Uiso 1 1 calc R U . . .
H18C H 0.175176 0.430861 0.737199 0.077 Uiso 1 1 calc R U . . .
B5A B 0.5327(2) 0.8196(4) 0.6737(2) 0.0214(8) Uani 1 1 d . . . . .
B9A B 0.4605(2) 0.7631(4) 0.7189(2) 0.0241(9) Uani 1 1 d . . . . .
B12A B 0.4705(2) 0.6171(4) 0.7168(2) 0.0257(10) Uani 1 1 d . . . . .
B11A B 0.5483(2) 0.5887(4) 0.6709(2) 0.0236(9) Uani 1 1 d . . . . .
B10A B 0.5446(2) 0.7033(4) 0.7243(2) 0.0229(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1' C16 1.464(6) . ?
N1' C17 1.480(5) . ?
N1' C18 1.482(5) . ?
N1' H1' 1.0000 . ?
O2 B8 1.460(5) . ?
O2 B8A 1.462(5) . ?
B4 C1 1.696(5) . ?
B4 B9 1.762(6) . ?
B4 B5 1.763(6) . ?
B4 B8 1.841(6) . ?
B4 Co3 2.097(4) . ?
B4 H4 1.09(3) . ?
Co3 B8 2.021(4) . ?
Co3 B8A 2.021(4) . ?
Co3 B7 2.087(4) . ?
Co3 B7A 2.096(4) . ?
Co3 B4A 2.098(4) . ?
Co3 C2A 2.101(4) . ?
Co3 C1A 2.102(3) . ?
Co3 C2 2.103(4) . ?
Co3 C1 2.114(3) . ?
B7 C2 1.688(6) . ?
B7 B11 1.768(6) . ?
B7 B12 1.781(6) . ?
B7 B8 1.861(6) . ?
B7 H7 1.12(4) . ?
B6 C2 1.731(6) . ?
B6 B11 1.735(7) . ?
B6 B5 1.738(6) . ?
B6 C1 1.739(5) . ?
B6 B10 1.773(6) . ?
B6 H6 1.07(4) . ?
B5 C1 1.727(5) . ?
B5 B10 1.766(7) . ?
B5 B9 1.781(6) . ?
B5 H5 1.00(4) . ?
B8 B12 1.797(6) . ?
B8 B9 1.805(6) . ?
B8 B8A 2.125(6) . ?
B9 B10 1.777(6) . ?
B9 B12 1.786(7) . ?
B9 H9 1.05(4) . ?
B10 B11 1.754(6) . ?
B10 B12 1.774(6) . ?
B10 H10 1.09(4) . ?
B11 C2 1.719(5) . ?
B11 B12 1.802(6) . ?
B11 H11 1.08(4) . ?
B12 H12 1.11(4) . ?
C2A C1A 1.609(5) . ?
C2A B7A 1.687(6) . ?
C2A B11A 1.720(6) . ?
C2A B6A 1.730(6) . ?
C2A H2A 1.1200 . ?
B4A C1A 1.683(5) . ?
B4A B9A 1.773(6) . ?
B4A B5A 1.778(6) . ?
B4A B8A 1.856(6) . ?
B4A H4A 1.06(4) . ?
C13 C14 1.537(7) . ?
C13 C1 1.576(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.474(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O1 1.460(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O1 H1O 0.8400 . ?
C14A C13A 1.540(17) . ?
C14A C15A 1.60(4) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C13A C1A 1.554(13) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C15A O1A 1.41(4) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
O1A H1AO 0.8400 . ?
C1A B5A 1.713(5) . ?
C1A B6A 1.751(5) . ?
C1A H1A 1.1200 . ?
C1 C2 1.601(5) . ?
C1 H1 1.1200 . ?
C2 H2 0.99(4) . ?
B8A B12A 1.805(6) . ?
B8A B9A 1.824(6) . ?
B8A B7A 1.855(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
B7A B11A 1.768(6) . ?
B7A B12A 1.784(6) . ?
B7A H7A 1.08(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
B6A B11A 1.739(6) . ?
B6A B5A 1.744(6) . ?
B6A B10A 1.774(6) . ?
B6A H6A 1.08(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
B5A B10A 1.761(6) . ?
B5A B9A 1.797(6) . ?
B5A H5A 1.03(4) . ?
B9A B10A 1.775(6) . ?
B9A B12A 1.790(7) . ?
B9A H9A 1.04(4) . ?
B12A B10A 1.775(6) . ?
B12A B11A 1.792(7) . ?
B12A H12A 1.01(4) . ?
B11A B10A 1.764(6) . ?
B11A H11A 1.10(4) . ?
B10A H10A 1.07(4) . ?

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
C16 N1' C17 111.7(4) . . ?
C16 N1' C18 112.1(4) . . ?
C17 N1' C18 112.0(4) . . ?
C16 N1' H1' 106.9 . . ?
C17 N1' H1' 106.9 . . ?
C18 N1' H1' 106.9 . . ?
B8 O2 B8A 93.3(3) . . ?
C1 B4 B9 106.3(3) . . ?
C1 B4 B5 59.8(2) . . ?
B9 B4 B5 60.7(3) . . ?
C1 B4 B8 105.5(3) . . ?
B9 B4 B8 60.1(2) . . ?
B5 B4 B8 109.0(3) . . ?
C1 B4 Co3 66.76(18) . . ?
B9 B4 Co3 115.6(3) . . ?
B5 B4 Co3 120.2(3) . . ?
B8 B4 Co3 61.34(18) . . ?
C1 B4 H4 119.7(17) . . ?
B9 B4 H4 120.1(17) . . ?
B5 B4 H4 112.1(17) . . ?
B8 B4 H4 129.7(17) . . ?
Co3 B4 H4 116.5(18) . . ?
B8 Co3 B8A 63.44(17) . . ?
B8 Co3 B7 53.86(17) . . ?
B8A Co3 B7 95.59(17) . . ?
B8 Co3 B7A 94.64(17) . . ?
B8A Co3 B7A 53.53(18) . . ?
B7 Co3 B7A 80.76(17) . . ?
B8 Co3 B4 53.06(17) . . ?
B8A Co3 B4 94.69(17) . . ?
B7 Co3 B4 88.54(17) . . ?
B7A Co3 B4 144.66(17) . . ?
B8 Co3 B4A 95.50(17) . . ?
B8A Co3 B4A 53.53(17) . . ?
B7 Co3 B4A 146.13(16) . . ?
B7A Co3 B4A 88.84(17) . . ?
B4 Co3 B4A 81.53(17) . . ?
B8 Co3 C2A 141.80(16) . . ?
B8A Co3 C2A 85.57(16) . . ?
B7 Co3 C2A 112.56(16) . . ?
B7A Co3 C2A 47.41(15) . . ?
B4 Co3 C2A 158.81(16) . . ?
B4A Co3 C2A 81.65(16) . . ?
B8 Co3 C1A 142.46(16) . . ?
B8A Co3 C1A 85.69(16) . . ?
B7 Co3 C1A 157.47(16) . . ?
B7A Co3 C1A 82.02(16) . . ?
B4 Co3 C1A 113.82(16) . . ?
B4A Co3 C1A 47.25(15) . . ?
C2A Co3 C1A 45.01(14) . . ?
B8 Co3 C2 85.77(16) . . ?
B8A Co3 C2 142.74(17) . . ?
B7 Co3 C2 47.52(16) . . ?
B7A Co3 C2 113.55(16) . . ?
B4 Co3 C2 81.33(15) . . ?
B4A Co3 C2 157.45(16) . . ?
C2A Co3 C2 110.98(14) . . ?
C1A Co3 C2 129.92(14) . . ?
B8 Co3 C1 85.83(15) . . ?
B8A Co3 C1 142.01(16) . . ?
B7 Co3 C1 81.96(16) . . ?
B7A Co3 C1 158.15(16) . . ?
B4 Co3 C1 47.50(14) . . ?
B4A Co3 C1 112.90(16) . . ?
C2A Co3 C1 130.52(14) . . ?
C1A Co3 C1 110.62(14) . . ?
C2 Co3 C1 44.64(14) . . ?
C2 B7 B11 59.6(2) . . ?
C2 B7 B12 105.7(3) . . ?
B11 B7 B12 61.0(2) . . ?
C2 B7 B8 104.4(3) . . ?
B11 B7 B8 108.3(3) . . ?
B12 B7 B8 59.1(2) . . ?
C2 B7 Co3 66.73(19) . . ?
B11 B7 Co3 120.2(3) . . ?
B12 B7 Co3 114.9(3) . . ?
B8 B7 Co3 61.26(18) . . ?
C2 B7 H7 121(2) . . ?
B11 B7 H7 110(2) . . ?
B12 B7 H7 119(2) . . ?
B8 B7 H7 131(2) . . ?
Co3 B7 H7 119(2) . . ?
C2 B6 B11 59.5(2) . . ?
C2 B6 B5 103.8(3) . . ?
B11 B6 B5 108.6(3) . . ?
C2 B6 C1 55.0(2) . . ?
B11 B6 C1 104.2(3) . . ?
B5 B6 C1 59.6(2) . . ?
C2 B6 B10 104.5(3) . . ?
B11 B6 B10 60.0(3) . . ?
B5 B6 B10 60.4(3) . . ?
C1 B6 B10 105.1(3) . . ?
C2 B6 H6 119(2) . . ?
B11 B6 H6 124(2) . . ?
B5 B6 H6 124(2) . . ?
C1 B6 H6 119(2) . . ?
B10 B6 H6 130(2) . . ?
C1 B5 B6 60.3(2) . . ?
C1 B5 B4 58.1(2) . . ?
B6 B5 B4 109.4(3) . . ?
C1 B5 B10 105.9(3) . . ?
B6 B5 B10 60.8(3) . . ?
B4 B5 B10 108.4(3) . . ?
C1 B5 B9 104.2(3) . . ?
B6 B5 B9 109.1(3) . . ?
B4 B5 B9 59.6(2) . . ?
B10 B5 B9 60.1(3) . . ?
C1 B5 H5 118(2) . . ?
B6 B5 H5 119(2) . . ?
B4 B5 H5 118(2) . . ?
B10 B5 H5 128(2) . . ?
B9 B5 H5 127(2) . . ?
O2 B8 B12 128.8(3) . . ?
O2 B8 B9 129.1(3) . . ?
B12 B8 B9 59.5(3) . . ?
O2 B8 B4 121.8(3) . . ?
B12 B8 B4 104.6(3) . . ?
B9 B8 B4 57.8(2) . . ?
O2 B8 B7 121.6(3) . . ?
B12 B8 B7 58.2(2) . . ?
B9 B8 B7 104.6(3) . . ?
B4 B8 B7 104.2(3) . . ?
O2 B8 Co3 101.7(2) . . ?
B12 B8 Co3 117.3(3) . . ?
B9 B8 Co3 117.4(3) . . ?
B4 B8 Co3 65.60(19) . . ?
B7 B8 Co3 64.88(18) . . ?
O2 B8 B8A 43.37(19) . . ?
B12 B8 B8A 150.4(3) . . ?
B9 B8 B8A 150.2(3) . . ?
B4 B8 B8A 99.4(3) . . ?
B7 B8 B8A 99.3(3) . . ?
Co3 B8 B8A 58.28(16) . . ?
B4 B9 B10 107.9(3) . . ?
B4 B9 B5 59.7(2) . . ?
B10 B9 B5 59.5(3) . . ?
B4 B9 B12 108.5(3) . . ?
B10 B9 B12 59.7(3) . . ?
B5 B9 B12 107.1(3) . . ?
B4 B9 B8 62.1(2) . . ?
B10 B9 B8 109.2(3) . . ?
B5 B9 B8 109.8(3) . . ?
B12 B9 B8 60.1(2) . . ?
B4 B9 H9 119(2) . . ?
B10 B9 H9 124(2) . . ?
B5 B9 H9 121(2) . . ?
B12 B9 H9 124(2) . . ?
B8 B9 H9 119(2) . . ?
B11 B10 B5 106.5(3) . . ?
B11 B10 B6 58.9(3) . . ?
B5 B10 B6 58.8(3) . . ?
B11 B10 B12 61.4(3) . . ?
B5 B10 B12 108.3(3) . . ?
B6 B10 B12 108.3(3) . . ?
B11 B10 B9 109.0(3) . . ?
B5 B10 B9 60.4(3) . . ?
B6 B10 B9 107.7(3) . . ?
B12 B10 B9 60.4(3) . . ?
B11 B10 H10 120(2) . . ?
B5 B10 H10 123(2) . . ?
B6 B10 H10 121(2) . . ?
B12 B10 H10 121(2) . . ?
B9 B10 H10 123(2) . . ?
C2 B11 B6 60.2(2) . . ?
C2 B11 B10 105.8(3) . . ?
B6 B11 B10 61.1(3) . . ?
C2 B11 B7 57.9(2) . . ?
B6 B11 B7 109.6(3) . . ?
B10 B11 B7 108.8(3) . . ?
C2 B11 B12 103.5(3) . . ?
B6 B11 B12 108.8(3) . . ?
B10 B11 B12 59.8(2) . . ?
B7 B11 B12 59.8(2) . . ?
C2 B11 H11 119.5(19) . . ?
B6 B11 H11 120.4(19) . . ?
B10 B11 H11 127.3(19) . . ?
B7 B11 H11 117.0(19) . . ?
B12 B11 H11 125.7(19) . . ?
B10 B12 B7 107.3(3) . . ?
B10 B12 B9 59.9(3) . . ?
B7 B12 B9 108.9(3) . . ?
B10 B12 B8 109.7(3) . . ?
B7 B12 B8 62.7(2) . . ?
B9 B12 B8 60.5(3) . . ?
B10 B12 B11 58.7(2) . . ?
B7 B12 B11 59.1(2) . . ?
B9 B12 B11 106.4(3) . . ?
B8 B12 B11 109.7(3) . . ?
B10 B12 H12 122(2) . . ?
B7 B12 H12 120(2) . . ?
B9 B12 H12 124(2) . . ?
B8 B12 H12 120(2) . . ?
B11 B12 H12 121(2) . . ?
C1A C2A B7A 113.4(3) . . ?
C1A C2A B11A 111.2(3) . . ?
B7A C2A B11A 62.5(2) . . ?
C1A C2A B6A 63.1(2) . . ?
B7A C2A B6A 114.0(3) . . ?
B11A C2A B6A 60.5(2) . . ?
C1A C2A Co3 67.53(19) . . ?
B7A C2A Co3 66.2(2) . . ?
B11A C2A Co3 122.1(3) . . ?
B6A C2A Co3 125.1(2) . . ?
C1A C2A H2A 119.3 . . ?
B7A C2A H2A 118.9 . . ?
B11A C2A H2A 118.8 . . ?
B6A C2A H2A 115.9 . . ?
Co3 C2A H2A 108.0 . . ?
C1A B4A B9A 105.7(3) . . ?
C1A B4A B5A 59.2(2) . . ?
B9A B4A B5A 60.8(2) . . ?
C1A B4A B8A 104.7(3) . . ?
B9A B4A B8A 60.3(2) . . ?
B5A B4A B8A 108.9(3) . . ?
C1A B4A Co3 66.51(19) . . ?
B9A B4A Co3 115.6(3) . . ?
B5A B4A Co3 119.6(3) . . ?
B8A B4A Co3 61.12(19) . . ?
C1A B4A H4A 119(2) . . ?
B9A B4A H4A 118(2) . . ?
B5A B4A H4A 108(2) . . ?
B8A B4A H4A 133(2) . . ?
Co3 B4A H4A 121(2) . . ?
C14 C13 C1 115.8(4) . . ?
C14 C13 H13A 108.3 . . ?
C1 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C1 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C13 112.0(7) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
O1 C15 C14 109.1(10) . . ?
O1 C15 H15A 109.9 . . ?
C14 C15 H15A 109.9 . . ?
O1 C15 H15B 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C15 O1 H1O 109.5 . . ?
C13A C14A C15A 107.0(17) . . ?
C13A C14A H14C 110.3 . . ?
C15A C14A H14C 110.3 . . ?
C13A C14A H14D 110.3 . . ?
C15A C14A H14D 110.3 . . ?
H14C C14A H14D 108.6 . . ?
C14A C13A C1A 111.4(9) . . ?
C14A C13A H13C 109.3 . . ?
C1A C13A H13C 109.3 . . ?
C14A C13A H13D 109.3 . . ?
C1A C13A H13D 109.3 . . ?
H13C C13A H13D 108.0 . . ?
O1A C15A C14A 105(3) . . ?
O1A C15A H15C 110.8 . . ?
C14A C15A H15C 110.8 . . ?
O1A C15A H15D 110.8 . . ?
C14A C15A H15D 110.8 . . ?
H15C C15A H15D 108.9 . . ?
C15A O1A H1AO 109.5 . . ?
C13A C1A C2A 123.8(6) . . ?
C13A C1A B4A 115.2(6) . . ?
C2A C1A B4A 113.0(3) . . ?
C13A C1A B5A 115.9(5) . . ?
C2A C1A B5A 110.5(3) . . ?
B4A C1A B5A 63.2(2) . . ?
C13A C1A B6A 118.5(5) . . ?
C2A C1A B6A 61.8(2) . . ?
B4A C1A B6A 113.9(3) . . ?
B5A C1A B6A 60.5(2) . . ?
C13A C1A Co3 108.4(5) . . ?
C2A C1A Co3 67.46(18) . . ?
B4A C1A Co3 66.24(19) . . ?
B5A C1A Co3 122.8(2) . . ?
B6A C1A Co3 123.9(2) . . ?
C13A C1A H1A 6.6 . . ?
C2A C1A H1A 117.3 . . ?
B4A C1A H1A 121.2 . . ?
B5A C1A H1A 120.3 . . ?
B6A C1A H1A 115.5 . . ?
Co3 C1A H1A 107.7 . . ?
C13 C1 C2 120.6(3) . . ?
C13 C1 B4 120.3(3) . . ?
C2 C1 B4 112.2(3) . . ?
C13 C1 B5 117.6(3) . . ?
C2 C1 B5 110.1(3) . . ?
B4 C1 B5 62.0(2) . . ?
C13 C1 B6 115.2(3) . . ?
C2 C1 B6 62.2(2) . . ?
B4 C1 B6 112.6(3) . . ?
B5 C1 B6 60.2(2) . . ?
C13 C1 Co3 110.8(3) . . ?
C2 C1 Co3 67.31(19) . . ?
B4 C1 Co3 65.74(18) . . ?
B5 C1 Co3 121.2(2) . . ?
B6 C1 Co3 123.7(3) . . ?
C13 C1 H1 3.7 . . ?
C2 C1 H1 119.6 . . ?
B4 C1 H1 119.2 . . ?
B5 C1 H1 120.6 . . ?
B6 C1 H1 118.3 . . ?
Co3 C1 H1 107.1 . . ?
C1 C2 B7 113.7(3) . . ?
C1 C2 B11 111.3(3) . . ?
B7 C2 B11 62.5(2) . . ?
C1 C2 B6 62.8(2) . . ?
B7 C2 B6 113.6(3) . . ?
B11 C2 B6 60.4(3) . . ?
C1 C2 Co3 68.05(18) . . ?
B7 C2 Co3 65.75(19) . . ?
B11 C2 Co3 121.8(2) . . ?
B6 C2 Co3 124.8(2) . . ?
C1 C2 H2 117(3) . . ?
B7 C2 H2 123(3) . . ?
B11 C2 H2 117(3) . . ?
B6 C2 H2 111(2) . . ?
Co3 C2 H2 112(2) . . ?
O2 B8A B12A 128.7(3) . . ?
O2 B8A B9A 129.9(3) . . ?
B12A B8A B9A 59.1(2) . . ?
O2 B8A B7A 120.5(3) . . ?
B12A B8A B7A 58.3(2) . . ?
B9A B8A B7A 104.7(3) . . ?
O2 B8A B4A 122.5(3) . . ?
B12A B8A B4A 104.2(3) . . ?
B9A B8A B4A 57.6(2) . . ?
B7A B8A B4A 104.5(3) . . ?
O2 B8A Co3 101.6(2) . . ?
B12A B8A Co3 117.4(3) . . ?
B9A B8A Co3 117.0(3) . . ?
B7A B8A Co3 65.30(19) . . ?
B4A B8A Co3 65.35(18) . . ?
O2 B8A B8 43.31(18) . . ?
B12A B8A B8 150.2(3) . . ?
B9A B8A B8 150.7(3) . . ?
B7A B8A B8 98.8(3) . . ?
B4A B8A B8 99.8(3) . . ?
Co3 B8A B8 58.28(16) . . ?
N1' C16 H16A 109.5 . . ?
N1' C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1' C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2A B7A B11A 59.7(2) . . ?
C2A B7A B12A 105.1(3) . . ?
B11A B7A B12A 60.6(3) . . ?
C2A B7A B8A 104.4(3) . . ?
B11A B7A B8A 108.5(3) . . ?
B12A B7A B8A 59.4(2) . . ?
C2A B7A Co3 66.44(19) . . ?
B11A B7A Co3 119.9(3) . . ?
B12A B7A Co3 114.7(3) . . ?
B8A B7A Co3 61.17(18) . . ?
C2A B7A H7A 123(2) . . ?
B11A B7A H7A 111(2) . . ?
B12A B7A H7A 117(2) . . ?
B8A B7A H7A 129(2) . . ?
Co3 B7A H7A 120(2) . . ?
N1' C17 H17A 109.5 . . ?
N1' C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1' C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2A B6A B11A 59.5(2) . . ?
C2A B6A B5A 103.6(3) . . ?
B11A B6A B5A 108.7(3) . . ?
C2A B6A C1A 55.1(2) . . ?
B11A B6A C1A 103.9(3) . . ?
B5A B6A C1A 58.7(2) . . ?
C2A B6A B10A 104.4(3) . . ?
B11A B6A B10A 60.3(3) . . ?
B5A B6A B10A 60.1(2) . . ?
C1A B6A B10A 103.8(3) . . ?
C2A B6A H6A 119.0(19) . . ?
B11A B6A H6A 125(2) . . ?
B5A B6A H6A 122(2) . . ?
C1A B6A H6A 117.6(19) . . ?
B10A B6A H6A 131.7(19) . . ?
N1' C18 H18A 109.5 . . ?
N1' C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N1' C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1A B5A B6A 60.8(2) . . ?
C1A B5A B10A 105.9(3) . . ?
B6A B5A B10A 60.8(3) . . ?
C1A B5A B4A 57.6(2) . . ?
B6A B5A B4A 109.5(3) . . ?
B10A B5A B4A 108.1(3) . . ?
C1A B5A B9A 103.4(3) . . ?
B6A B5A B9A 108.8(3) . . ?
B10A B5A B9A 59.8(3) . . ?
B4A B5A B9A 59.5(2) . . ?
C1A B5A H5A 117(2) . . ?
B6A B5A H5A 121(2) . . ?
B10A B5A H5A 130(2) . . ?
B4A B5A H5A 116(2) . . ?
B9A B5A H5A 127(2) . . ?
B4A B9A B10A 107.7(3) . . ?
B4A B9A B12A 108.4(3) . . ?
B10A B9A B12A 59.7(3) . . ?
B4A B9A B5A 59.7(2) . . ?
B10A B9A B5A 59.1(3) . . ?
B12A B9A B5A 106.6(3) . . ?
B4A B9A B8A 62.1(2) . . ?
B10A B9A B8A 108.9(3) . . ?
B12A B9A B8A 59.9(3) . . ?
B5A B9A B8A 109.5(3) . . ?
B4A B9A H9A 120(2) . . ?
B10A B9A H9A 122(2) . . ?
B12A B9A H9A 125(2) . . ?
B5A B9A H9A 120(2) . . ?
B8A B9A H9A 121(2) . . ?
B10A B12A B7A 107.7(3) . . ?
B10A B12A B9A 59.7(3) . . ?
B7A B12A B9A 109.2(3) . . ?
B10A B12A B11A 59.3(3) . . ?
B7A B12A B11A 59.3(2) . . ?
B9A B12A B11A 107.1(3) . . ?
B10A B12A B8A 109.8(3) . . ?
B7A B12A B8A 62.3(2) . . ?
B9A B12A B8A 61.0(3) . . ?
B11A B12A B8A 109.7(3) . . ?
B10A B12A H12A 123(2) . . ?
B7A B12A H12A 118(2) . . ?
B9A B12A H12A 126(2) . . ?
B11A B12A H12A 119(2) . . ?
B8A B12A H12A 121(2) . . ?
C2A B11A B6A 60.0(2) . . ?
C2A B11A B10A 105.2(3) . . ?
B6A B11A B10A 60.8(3) . . ?
C2A B11A B7A 57.8(2) . . ?
B6A B11A B7A 109.7(3) . . ?
B10A B11A B7A 108.9(3) . . ?
C2A B11A B12A 103.4(3) . . ?
B6A B11A B12A 108.8(3) . . ?
B10A B11A B12A 59.9(3) . . ?
B7A B11A B12A 60.2(3) . . ?
C2A B11A H11A 119(2) . . ?
B6A B11A H11A 120(2) . . ?
B10A B11A H11A 129(2) . . ?
B7A B11A H11A 116(2) . . ?
B12A B11A H11A 126(2) . . ?
B5A B10A B11A 106.8(3) . . ?
B5A B10A B6A 59.1(2) . . ?
B11A B10A B6A 58.9(3) . . ?
B5A B10A B12A 108.9(3) . . ?
B11A B10A B12A 60.8(3) . . ?
B6A B10A B12A 108.1(3) . . ?
B5A B10A B9A 61.1(3) . . ?
B11A B10A B9A 108.9(3) . . ?
B6A B10A B9A 108.5(3) . . ?
B12A B10A B9A 60.6(3) . . ?
B5A B10A H10A 120(2) . . ?
B11A B10A H10A 122(2) . . ?
B6A B10A H10A 120(2) . . ?
B12A B10A H10A 124(2) . . ?
B9A B10A H10A 122(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1' H1' O2 1.00 1.71 2.704(4) 174.2 . yes

_refine_diff_density_max         2.412
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.094

