# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_3-ToMCoPh-Sad379
_database_code_depnum_ccdc_archive 'CCDC 1845864'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H42 B Co N3 O3'
_chemical_formula_weight         610.44

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.2319(9)
_cell_length_b                   11.4422(10)
_cell_length_c                   14.0564(12)
_cell_angle_alpha                88.211(2)
_cell_angle_beta                 87.338(2)
_cell_angle_gamma                63.3930(10)
_cell_volume                     1613.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2996
_cell_measurement_theta_min      2.4497
_cell_measurement_theta_max      22.8069
_exptl_special_details           
;

A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm. 
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 10 seconds per frame. The 
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell 
constants were calculated from a set of strong reflections from
the actual data collection.  

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in ω with an
exposure time 10 sec per frame till resolution of 0.69 Å. 
Data were truncated to the resolution with  statistically 
reasonable R~σ~.

;
_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             646
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.569
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.97
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14756
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.991
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6545
_reflns_number_gt                5074
_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 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_refine_special_details          
;
The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an 
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients. 

All other expected hydrogen 
atoms were placed on a calculated positions and were refined in isotropic
approximation using "riding" model. The Uiso(H) values have been set 
at 1.2  - 1.5  times the Ueq value of the carrier atom.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+0.6558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6545
_refine_ls_number_parameters     426
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.014
_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 0.22049(3) 0.13581(3) 0.20554(2) 0.02393(12) Uani 1 1 d . . . . .
B1 B 0.0922(3) 0.4354(3) 0.2282(2) 0.0240(6) Uani 1 1 d . . . . .
C1 C 0.4059(3) 0.1933(3) 0.0073(2) 0.0493(8) Uani 1 1 d . . . . .
H1A H 0.386618 0.117740 0.011427 0.074 Uiso 1 1 calc R U . . .
H1B H 0.484259 0.173105 -0.035068 0.074 Uiso 1 1 calc R U . . .
H1C H 0.329122 0.268895 -0.018174 0.074 Uiso 1 1 calc R U . . .
C2 C 0.4332(3) 0.2246(3) 0.1062(2) 0.0354(7) Uani 1 1 d . . . . .
C3 C 0.5578(3) 0.1156(3) 0.1453(3) 0.0542(9) Uani 1 1 d . . . . .
H3A H 0.569991 0.137065 0.209922 0.081 Uiso 1 1 calc R U . . .
H3B H 0.634943 0.105051 0.104386 0.081 Uiso 1 1 calc R U . . .
H3C H 0.549223 0.034025 0.146858 0.081 Uiso 1 1 calc R U . . .
C4 C 0.4328(3) 0.3588(3) 0.1088(3) 0.0431(8) Uani 1 1 d . . . . .
H4A H 0.500718 0.356869 0.152133 0.052 Uiso 1 1 calc R U . . .
H4B H 0.451230 0.385792 0.044406 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2443(3) 0.3713(2) 0.18148(17) 0.0251(5) Uani 1 1 d . . . . .
C6 C 0.0849(4) 0.0938(3) 0.4408(2) 0.0532(9) Uani 1 1 d . . . . .
H6A H -0.005331 0.139351 0.416715 0.080 Uiso 1 1 calc R U . . .
H6B H 0.079990 0.069189 0.507754 0.080 Uiso 1 1 calc R U . . .
H6C H 0.136758 0.015041 0.403326 0.080 Uiso 1 1 calc R U . . .
C7 C 0.1516(3) 0.1833(2) 0.43251(17) 0.0297(6) Uani 1 1 d . . . . .
C8 C 0.2922(3) 0.1171(3) 0.4659(2) 0.0529(9) Uani 1 1 d . . . . .
H8A H 0.344390 0.039200 0.427545 0.079 Uiso 1 1 calc R U . . .
H8B H 0.291648 0.091354 0.532994 0.079 Uiso 1 1 calc R U . . .
H8C H 0.332260 0.177506 0.458828 0.079 Uiso 1 1 calc R U . . .
C9 C 0.0679(3) 0.3147(3) 0.4820(2) 0.0432(8) Uani 1 1 d . . . . .
H9A H -0.020176 0.322040 0.504011 0.052 Uiso 1 1 calc R U . . .
H9B H 0.114126 0.323956 0.537454 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1011(2) 0.3513(2) 0.32622(17) 0.0254(5) Uani 1 1 d . . . . .
C11 C -0.1051(4) 0.1778(4) 0.1018(3) 0.0573(9) Uani 1 1 d . . . . .
H11A H -0.042302 0.090744 0.124170 0.086 Uiso 1 1 calc R U . . .
H11B H -0.158632 0.169127 0.051873 0.086 Uiso 1 1 calc R U . . .
H11C H -0.163831 0.226899 0.155048 0.086 Uiso 1 1 calc R U . . .
C12 C -0.0284(3) 0.2499(3) 0.0618(2) 0.0364(7) Uani 1 1 d . . . . .
C13 C 0.0603(4) 0.1800(3) -0.0221(2) 0.0521(9) Uani 1 1 d . . . . .
H13A H 0.109751 0.227815 -0.045543 0.078 Uiso 1 1 calc R U . . .
H13B H 0.005803 0.175116 -0.072877 0.078 Uiso 1 1 calc R U . . .
H13C H 0.123210 0.091395 -0.002662 0.078 Uiso 1 1 calc R U . . .
C14 C -0.1191(4) 0.3934(3) 0.0378(3) 0.0587(10) Uani 1 1 d . . . . .
H14A H -0.105385 0.412838 -0.029768 0.070 Uiso 1 1 calc R U . . .
H14B H -0.213836 0.413362 0.049365 0.070 Uiso 1 1 calc R U . . .
C15 C 0.0183(2) 0.3834(2) 0.15385(17) 0.0265(6) Uani 1 1 d . . . . .
C16 C 0.3147(3) -0.0587(2) 0.19689(18) 0.0269(6) Uani 1 1 d . . . . .
C17 C 0.2721(3) -0.1349(3) 0.1458(2) 0.0358(7) Uani 1 1 d . . . . .
H17 H 0.192451 -0.092315 0.111678 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3412(3) -0.2704(3) 0.1427(2) 0.0430(8) Uani 1 1 d . . . . .
H18 H 0.308888 -0.318069 0.106344 0.052 Uiso 1 1 calc R U . . .
C19 C 0.4552(3) -0.3352(3) 0.1917(2) 0.0471(8) Uani 1 1 d . . . . .
H19 H 0.501744 -0.427952 0.190428 0.057 Uiso 1 1 calc R U . . .
C20 C 0.5020(3) -0.2644(3) 0.2432(2) 0.0455(8) Uani 1 1 d . . . . .
H20 H 0.581706 -0.308293 0.277091 0.055 Uiso 1 1 calc R U . . .
C21 C 0.4323(3) -0.1289(3) 0.2453(2) 0.0373(7) Uani 1 1 d . . . . .
H21 H 0.466059 -0.081967 0.281085 0.045 Uiso 1 1 calc R U . . .
C22 C 0.0213(3) 0.5906(2) 0.24612(17) 0.0261(6) Uani 1 1 d . . . . .
C23 C 0.0918(3) 0.6592(3) 0.2665(2) 0.0388(7) Uani 1 1 d . . . . .
H23 H 0.186231 0.613923 0.267636 0.047 Uiso 1 1 calc R U . . .
C24 C 0.0282(4) 0.7933(3) 0.2856(2) 0.0484(9) Uani 1 1 d . . . . .
H24 H 0.079626 0.837732 0.298447 0.058 Uiso 1 1 calc R U . . .
C25 C -0.1074(4) 0.8602(3) 0.2859(2) 0.0482(9) Uani 1 1 d . . . . .
H25 H -0.150756 0.951045 0.299083 0.058 Uiso 1 1 calc R U . . .
C26 C -0.1803(3) 0.7955(3) 0.2671(2) 0.0426(8) Uani 1 1 d . . . . .
H26 H -0.274758 0.841732 0.267034 0.051 Uiso 1 1 calc R U . . .
C27 C -0.1172(3) 0.6626(3) 0.24798(19) 0.0349(6) Uani 1 1 d . . . . .
H27 H -0.169990 0.619301 0.235812 0.042 Uiso 1 1 calc R U . . .
C28A C 0.6848(7) 0.4441(5) 0.5050(3) 0.0658(12) Uani 0.5 1 d G U P A 1
C29A C 0.6710(6) 0.3304(5) 0.5221(3) 0.0677(12) Uani 0.5 1 d G U P A 1
H29A H 0.645216 0.312320 0.583976 0.081 Uiso 0.5 1 calc R U P A 1
C30A C 0.6950(6) 0.2431(5) 0.4487(4) 0.0737(13) Uani 0.5 1 d G U P A 1
H30A H 0.685592 0.165404 0.460391 0.088 Uiso 0.5 1 calc R U P A 1
C31A C 0.7327(6) 0.2696(5) 0.3581(3) 0.0731(13) Uani 0.5 1 d G U P A 1
H31A H 0.749138 0.209924 0.307955 0.088 Uiso 0.5 1 calc R U P A 1
C32A C 0.7465(6) 0.3833(6) 0.3410(3) 0.0704(13) Uani 0.5 1 d G U P A 1
H32A H 0.772309 0.401358 0.279103 0.084 Uiso 0.5 1 calc R U P A 1
C33A C 0.7225(6) 0.4706(5) 0.4144(4) 0.0673(13) Uani 0.5 1 d G U P A 1
H33A H 0.731933 0.548275 0.402687 0.081 Uiso 0.5 1 calc R U P A 1
C34 C 0.6465(12) 0.5389(12) 0.5886(7) 0.107(4) Uani 0.5 1 d . . P A 1
H34A H 0.619227 0.501716 0.644261 0.160 Uiso 0.5 1 calc R U P A 1
H34B H 0.572534 0.622567 0.570939 0.160 Uiso 0.5 1 calc R U P A 1
H34C H 0.723329 0.552889 0.604024 0.160 Uiso 0.5 1 calc R U P A 1
N1 N 0.3149(2) 0.2481(2) 0.16896(15) 0.0274(5) Uani 1 1 d . . . . .
N2 N 0.1536(2) 0.2260(2) 0.33185(14) 0.0283(5) Uani 1 1 d . . . . .
N3 N 0.0528(2) 0.2626(2) 0.13768(15) 0.0303(5) Uani 1 1 d . . . . .
O1 O 0.29957(18) 0.44741(16) 0.14372(13) 0.0321(4) Uani 1 1 d . . . . .
O2 O 0.05303(19) 0.41397(17) 0.40944(12) 0.0322(4) Uani 1 1 d . . . . .
O3 O -0.08196(19) 0.46959(18) 0.10017(13) 0.0379(5) Uani 1 1 d . . . . .
C28B C 0.6989(9) 0.4297(8) 0.4564(7) 0.127(2) Uani 0.5 1 d G U P B 2
C29B C 0.7081(8) 0.3907(8) 0.3625(6) 0.126(2) Uani 0.5 1 d G U P B 2
H29B H 0.733483 0.434298 0.312964 0.152 Uiso 0.5 1 calc R U P B 2
C30B C 0.6801(8) 0.2880(9) 0.3412(4) 0.127(2) Uani 0.5 1 d G U P B 2
H30B H 0.686386 0.261347 0.277064 0.153 Uiso 0.5 1 calc R U P B 2
C31B C 0.6429(8) 0.2242(7) 0.4137(7) 0.128(2) Uani 0.5 1 d G U P B 2
H31B H 0.623804 0.154024 0.399127 0.154 Uiso 0.5 1 calc R U P B 2
C32B C 0.6337(8) 0.2632(8) 0.5075(5) 0.128(2) Uani 0.5 1 d G U P B 2
H32B H 0.608319 0.219651 0.557091 0.154 Uiso 0.5 1 calc R U P B 2
C33B C 0.6617(9) 0.3660(9) 0.5289(5) 0.127(2) Uani 0.5 1 d G U P B 2
H33B H 0.655416 0.392603 0.592993 0.153 Uiso 0.5 1 calc R U P B 2
C34B C 0.7046(15) 0.5450(14) 0.4844(16) 0.194(9) Uani 0.5 1 d . . P B 2
H34D H 0.765159 0.562665 0.440494 0.290 Uiso 0.5 1 calc R U P B 2
H34E H 0.737187 0.533303 0.549123 0.290 Uiso 0.5 1 calc R U P B 2
H34F H 0.615330 0.618723 0.482801 0.290 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C16 1.996(2) . ?
Co1 N2 2.019(2) . ?
Co1 N1 2.041(2) . ?
Co1 N3 2.048(2) . ?
B1 C22 1.610(4) . ?
B1 C10 1.636(4) . ?
B1 C5 1.641(4) . ?
B1 C15 1.642(4) . ?
C1 C2 1.526(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.484(3) . ?
C2 C3 1.510(4) . ?
C2 C4 1.535(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O1 1.453(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.285(3) . ?
C5 O1 1.360(3) . ?
C6 C7 1.515(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.485(3) . ?
C7 C8 1.505(4) . ?
C7 C9 1.539(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O2 1.460(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.284(3) . ?
C10 O2 1.349(3) . ?
C11 C12 1.517(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.486(3) . ?
C12 C13 1.504(4) . ?
C12 C14 1.531(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O3 1.452(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.282(3) . ?
C15 O3 1.359(3) . ?
C16 C17 1.397(4) . ?
C16 C21 1.397(4) . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.365(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.385(4) . ?
C22 C27 1.397(4) . ?
C23 C24 1.401(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.364(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.365(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C28A C34 1.536(12) . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C28B C29B 1.3900 . ?
C28B C33B 1.3900 . ?
C28B C34B 1.418(15) . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B H33B 0.9500 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 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
C16 Co1 N2 121.50(9) . . ?
C16 Co1 N1 121.41(9) . . ?
N2 Co1 N1 92.29(9) . . ?
C16 Co1 N3 128.00(10) . . ?
N2 Co1 N3 92.95(9) . . ?
N1 Co1 N3 91.37(9) . . ?
C22 B1 C10 112.3(2) . . ?
C22 B1 C5 117.1(2) . . ?
C10 B1 C5 105.2(2) . . ?
C22 B1 C15 115.5(2) . . ?
C10 B1 C15 104.5(2) . . ?
C5 B1 C15 100.66(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 111.1(2) . . ?
N1 C2 C1 107.6(2) . . ?
C3 C2 C1 111.6(3) . . ?
N1 C2 C4 100.7(2) . . ?
C3 C2 C4 113.1(3) . . ?
C1 C2 C4 112.0(3) . . ?
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 . . ?
O1 C4 C2 104.9(2) . . ?
O1 C4 H4A 110.8 . . ?
C2 C4 H4A 110.8 . . ?
O1 C4 H4B 110.8 . . ?
C2 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
N1 C5 O1 114.7(2) . . ?
N1 C5 B1 123.4(2) . . ?
O1 C5 B1 121.5(2) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 108.8(2) . . ?
N2 C7 C6 109.8(2) . . ?
C8 C7 C6 111.9(3) . . ?
N2 C7 C9 101.5(2) . . ?
C8 C7 C9 112.3(3) . . ?
C6 C7 C9 112.0(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 C7 105.0(2) . . ?
O2 C9 H9A 110.8 . . ?
C7 C9 H9A 110.8 . . ?
O2 C9 H9B 110.8 . . ?
C7 C9 H9B 110.8 . . ?
H9A C9 H9B 108.8 . . ?
N2 C10 O2 115.2(2) . . ?
N2 C10 B1 124.9(2) . . ?
O2 C10 B1 119.9(2) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 109.9(2) . . ?
N3 C12 C11 109.3(2) . . ?
C13 C12 C11 111.3(3) . . ?
N3 C12 C14 101.6(2) . . ?
C13 C12 C14 111.5(3) . . ?
C11 C12 C14 112.8(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 C12 105.9(2) . . ?
O3 C14 H14A 110.6 . . ?
C12 C14 H14A 110.6 . . ?
O3 C14 H14B 110.6 . . ?
C12 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
N3 C15 O3 115.0(2) . . ?
N3 C15 B1 124.3(2) . . ?
O3 C15 B1 120.6(2) . . ?
C17 C16 C21 115.0(2) . . ?
C17 C16 Co1 125.2(2) . . ?
C21 C16 Co1 119.8(2) . . ?
C18 C17 C16 122.8(3) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 122.8(3) . . ?
C20 C21 H21 118.6 . . ?
C16 C21 H21 118.6 . . ?
C23 C22 C27 115.9(2) . . ?
C23 C22 B1 122.8(2) . . ?
C27 C22 B1 121.2(2) . . ?
C22 C23 C24 122.1(3) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 122.0(3) . . ?
C26 C27 H27 119.0 . . ?
C22 C27 H27 119.0 . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A C34 116.1(5) . . ?
C33A C28A C34 123.8(5) . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
C28A C34 H34A 109.5 . . ?
C28A C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C28A C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C5 N1 C2 109.9(2) . . ?
C5 N1 Co1 114.96(17) . . ?
C2 N1 Co1 132.57(16) . . ?
C10 N2 C7 110.2(2) . . ?
C10 N2 Co1 114.09(17) . . ?
C7 N2 Co1 135.68(16) . . ?
C15 N3 C12 110.5(2) . . ?
C15 N3 Co1 114.00(17) . . ?
C12 N3 Co1 134.77(17) . . ?
C5 O1 C4 106.50(19) . . ?
C10 O2 C9 107.20(19) . . ?
C15 O3 C14 107.1(2) . . ?
C29B C28B C33B 120.0 . . ?
C29B C28B C34B 124.4(12) . . ?
C33B C28B C34B 114.8(12) . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C28B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C28B C33B H33B 120.0 . . ?
C28B C34B H34D 109.5 . . ?
C28B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C28B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_1-ToMCoBn_Sad368
_database_code_depnum_ccdc_archive 'CCDC 1845865'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H36 B Co N3 O3'
_chemical_formula_weight         532.34

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                   14.3233(7)
_cell_length_b                   13.3449(6)
_cell_length_c                   15.9647(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.1390(10)
_cell_angle_gamma                90
_cell_volume                     2784.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.1810
_cell_measurement_theta_max      29.1018
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.649
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.93
_exptl_special_details           
;

A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 5cm till resolution of 0.68
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 20 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;






_diffrn_source                   'X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere ω scans'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39278
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_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             7191
_reflns_number_gt                5866
_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 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All H-atoms were placed at calculated positions and allowed to ride on the
 neighboring atoms with relative isotropic displacement coefficients.

SIMU,DELU DFIX restraints were used for the disordered solvent molecule
Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+0.6718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7191
_refine_ls_number_parameters     331
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.048
_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
Co1 Co 0.77821(2) 0.80009(2) 0.52386(2) 0.01859(6) Uani 1 1 d . . . . .
B1 B 0.54952(11) 0.79238(11) 0.39264(10) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.82202(12) 0.53971(13) 0.45912(12) 0.0342(4) Uani 1 1 d . . . . .
H1A H 0.813591 0.567122 0.399502 0.051 Uiso 1 1 calc R U . . .
H1B H 0.831948 0.467035 0.459370 0.051 Uiso 1 1 calc R U . . .
H1C H 0.881787 0.570495 0.507729 0.051 Uiso 1 1 calc R U . . .
C2 C 0.72713(11) 0.56214(10) 0.47581(10) 0.0240(3) Uani 1 1 d . . . . .
C3 C 0.74100(15) 0.52994(14) 0.57182(12) 0.0419(4) Uani 1 1 d . . . . .
H3A H 0.797320 0.567963 0.617627 0.063 Uiso 1 1 calc R U . . .
H3B H 0.756804 0.458199 0.579745 0.063 Uiso 1 1 calc R U . . .
H3C H 0.677802 0.542964 0.579815 0.063 Uiso 1 1 calc R U . . .
C4 C 0.62883(12) 0.51850(11) 0.40085(11) 0.0314(3) Uani 1 1 d . . . . .
H4A H 0.641667 0.494999 0.347687 0.038 Uiso 1 1 calc R U . . .
H4B H 0.603030 0.461625 0.425136 0.038 Uiso 1 1 calc R U . . .
C5 C 0.60920(10) 0.68483(10) 0.41271(9) 0.0181(3) Uani 1 1 d . . . . .
C6 C 0.71607(14) 0.97856(12) 0.67411(12) 0.0360(4) Uani 1 1 d . . . . .
H6A H 0.788296 0.966044 0.687874 0.054 Uiso 1 1 calc R U . . .
H6B H 0.709912 1.004993 0.728900 0.054 Uiso 1 1 calc R U . . .
H6C H 0.688473 1.027444 0.624142 0.054 Uiso 1 1 calc R U . . .
C7 C 0.65655(12) 0.88135(11) 0.64536(9) 0.0254(3) Uani 1 1 d . . . . .
C8 C 0.69786(16) 0.80079(13) 0.71914(11) 0.0385(4) Uani 1 1 d . . . . .
H8A H 0.658315 0.739018 0.697314 0.058 Uiso 1 1 calc R U . . .
H8B H 0.691916 0.823693 0.775079 0.058 Uiso 1 1 calc R U . . .
H8C H 0.769905 0.787874 0.732455 0.058 Uiso 1 1 calc R U . . .
C9 C 0.54076(13) 0.89834(14) 0.61325(11) 0.0370(4) Uani 1 1 d . . . . .
H9A H 0.514376 0.860431 0.652299 0.044 Uiso 1 1 calc R U . . .
H9B H 0.525802 0.970372 0.616140 0.044 Uiso 1 1 calc R U . . .
C10 C 0.57147(10) 0.83385(10) 0.49621(9) 0.0193(3) Uani 1 1 d . . . . .
C11 C 0.84178(12) 0.95781(14) 0.35574(12) 0.0359(4) Uani 1 1 d . . . . .
H11A H 0.899274 0.935673 0.411618 0.054 Uiso 1 1 calc R U . . .
H11B H 0.859976 1.020416 0.333990 0.054 Uiso 1 1 calc R U . . .
H11C H 0.826242 0.906256 0.308216 0.054 Uiso 1 1 calc R U . . .
C12 C 0.74871(10) 0.97498(10) 0.37646(9) 0.0215(3) Uani 1 1 d . . . . .
C13 C 0.77082(13) 1.05009(12) 0.45412(11) 0.0341(4) Uani 1 1 d . . . . .
H13A H 0.708139 1.062536 0.463161 0.051 Uiso 1 1 calc R U . . .
H13B H 0.794986 1.113074 0.438386 0.051 Uiso 1 1 calc R U . . .
H13C H 0.823547 1.022988 0.510762 0.051 Uiso 1 1 calc R U . . .
C14 C 0.65316(10) 1.00258(11) 0.29073(9) 0.0233(3) Uani 1 1 d . . . . .
H14A H 0.637463 1.074852 0.290508 0.028 Uiso 1 1 calc R U . . .
H14B H 0.662730 0.986500 0.234214 0.028 Uiso 1 1 calc R U . . .
C15 C 0.61769(10) 0.87116(9) 0.36213(8) 0.0169(2) Uani 1 1 d . . . . .
C16 C 0.43159(10) 0.78071(10) 0.32265(10) 0.0202(3) Uani 1 1 d . U . . .
C17 C 0.35631(11) 0.74920(11) 0.35172(11) 0.0272(3) Uani 1 1 d . U . . .
H17 H 0.375285 0.735702 0.415006 0.033 Uiso 1 1 calc R U . . .
C18 C 0.25457(11) 0.73707(12) 0.29068(12) 0.0329(3) Uani 1 1 d . U . . .
H18 H 0.205397 0.715751 0.312662 0.039 Uiso 1 1 calc R U . . .
C19 C 0.22490(11) 0.75590(12) 0.19836(12) 0.0328(3) Uani 1 1 d . U . . .
H19 H 0.155193 0.749349 0.156854 0.039 Uiso 1 1 calc R U . . .
C20 C 0.29758(12) 0.78437(11) 0.16689(11) 0.0297(3) Uani 1 1 d . U . . .
H20 H 0.278052 0.796062 0.103241 0.036 Uiso 1 1 calc R U . . .
C21 C 0.39946(11) 0.79602(10) 0.22817(10) 0.0232(3) Uani 1 1 d . U . . .
H21 H 0.448510 0.814879 0.205184 0.028 Uiso 1 1 calc R U . . .
C22 C 0.93199(12) 0.80846(13) 0.59248(11) 0.0338(4) Uani 1 1 d . . . . .
H22A H 0.963565 0.758178 0.566508 0.041 Uiso 1 1 calc R U . . .
H22B H 0.954713 0.875475 0.581815 0.041 Uiso 1 1 calc R U . . .
C23 C 0.97045(10) 0.79176(12) 0.69265(11) 0.0277(3) Uani 1 1 d . . . . .
C24 C 0.99322(12) 0.69590(13) 0.73091(12) 0.0350(4) Uani 1 1 d . . . . .
H24 H 0.985438 0.640193 0.691564 0.042 Uiso 1 1 calc R U . . .
C25 C 1.02647(14) 0.67967(18) 0.82351(14) 0.0514(5) Uani 1 1 d . . . . .
H25 H 1.042665 0.613501 0.846950 0.062 Uiso 1 1 calc R U . . .
C26 C 1.03657(16) 0.7567(2) 0.88217(14) 0.0606(6) Uani 1 1 d . . . . .
H26 H 1.058212 0.744630 0.946009 0.073 Uiso 1 1 calc R U . . .
C27 C 1.01491(14) 0.8531(2) 0.84763(15) 0.0609(7) Uani 1 1 d . . . . .
H27 H 1.021440 0.907517 0.887986 0.073 Uiso 1 1 calc R U . . .
C28 C 0.98347(13) 0.87082(15) 0.75369(13) 0.0428(4) Uani 1 1 d . . . . .
H28 H 0.970793 0.937557 0.731119 0.051 Uiso 1 1 calc R U . . .
N1 N 0.70378(9) 0.67083(9) 0.46588(8) 0.0202(2) Uani 1 1 d . . . . .
N2 N 0.66195(9) 0.84280(9) 0.56021(8) 0.0223(2) Uani 1 1 d . . . . .
N3 N 0.71522(8) 0.88010(8) 0.40477(7) 0.0189(2) Uani 1 1 d . . . . .
O1 O 0.49440(8) 0.86250(8) 0.51920(7) 0.0282(2) Uani 1 1 d . . . . .
O2 O 0.55597(8) 0.60091(7) 0.37450(7) 0.0276(2) Uani 1 1 d . . . . .
O3 O 0.57171(7) 0.94172(7) 0.29711(6) 0.0204(2) 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
Co1 C22 2.0226(15) . ?
Co1 N1 2.0400(12) . ?
Co1 N3 2.0411(11) . ?
Co1 N2 2.0554(12) . ?
B1 C16 1.607(2) . ?
B1 C5 1.6338(19) . ?
B1 C15 1.6386(19) . ?
B1 C10 1.648(2) . ?
C1 C2 1.518(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.4823(17) . ?
C2 C3 1.525(2) . ?
C2 C4 1.541(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O2 1.4548(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.2846(17) . ?
C5 O2 1.3517(16) . ?
C6 C7 1.517(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.4849(17) . ?
C7 C8 1.524(2) . ?
C7 C9 1.539(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O1 1.4521(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.2863(18) . ?
C10 O1 1.3531(16) . ?
C11 C12 1.516(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.4882(17) . ?
C12 C13 1.523(2) . ?
C12 C14 1.5330(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O3 1.4588(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.2851(16) . ?
C15 O3 1.3559(15) . ?
C16 C21 1.400(2) . ?
C16 C17 1.401(2) . ?
C17 C18 1.392(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.480(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.396(2) . ?
C23 C24 1.397(2) . ?
C24 C25 1.372(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.358(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

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
C22 Co1 N1 122.94(6) . . ?
C22 Co1 N3 116.37(6) . . ?
N1 Co1 N3 94.00(4) . . ?
C22 Co1 N2 131.33(6) . . ?
N1 Co1 N2 91.68(5) . . ?
N3 Co1 N2 91.00(5) . . ?
C16 B1 C5 111.60(11) . . ?
C16 B1 C15 116.12(11) . . ?
C5 B1 C15 107.12(10) . . ?
C16 B1 C10 116.44(11) . . ?
C5 B1 C10 103.21(10) . . ?
C15 B1 C10 100.98(10) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 110.68(12) . . ?
N1 C2 C3 108.32(12) . . ?
C1 C2 C3 111.28(13) . . ?
N1 C2 C4 101.08(11) . . ?
C1 C2 C4 112.86(13) . . ?
C3 C2 C4 112.10(14) . . ?
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 . . ?
O2 C4 C2 104.97(11) . . ?
O2 C4 H4A 110.8 . . ?
C2 C4 H4A 110.8 . . ?
O2 C4 H4B 110.8 . . ?
C2 C4 H4B 110.8 . . ?
H4A C4 H4B 108.8 . . ?
N1 C5 O2 115.18(12) . . ?
N1 C5 B1 125.67(12) . . ?
O2 C5 B1 119.08(11) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C6 109.88(12) . . ?
N2 C7 C8 108.30(12) . . ?
C6 C7 C8 112.14(13) . . ?
N2 C7 C9 101.45(11) . . ?
C6 C7 C9 111.75(13) . . ?
C8 C7 C9 112.72(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C7 105.71(11) . . ?
O1 C9 H9A 110.6 . . ?
C7 C9 H9A 110.6 . . ?
O1 C9 H9B 110.6 . . ?
C7 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
N2 C10 O1 115.29(12) . . ?
N2 C10 B1 123.03(11) . . ?
O1 C10 B1 121.68(11) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C11 111.04(12) . . ?
N3 C12 C13 107.35(11) . . ?
C11 C12 C13 111.61(13) . . ?
N3 C12 C14 101.22(10) . . ?
C11 C12 C14 112.65(12) . . ?
C13 C12 C14 112.40(12) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 C12 104.56(10) . . ?
O3 C14 H14A 110.8 . . ?
C12 C14 H14A 110.8 . . ?
O3 C14 H14B 110.8 . . ?
C12 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
N3 C15 O3 115.05(11) . . ?
N3 C15 B1 123.57(11) . . ?
O3 C15 B1 120.74(11) . . ?
C21 C16 C17 116.24(13) . . ?
C21 C16 B1 121.58(12) . . ?
C17 C16 B1 122.08(13) . . ?
C18 C17 C16 122.00(14) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C17 120.24(15) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.33(14) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.24(15) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 121.89(14) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
C23 C22 Co1 114.75(11) . . ?
C23 C22 H22A 108.6 . . ?
Co1 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
Co1 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C28 C23 C24 116.49(16) . . ?
C28 C23 C22 121.67(16) . . ?
C24 C23 C22 121.83(15) . . ?
C25 C24 C23 122.11(18) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.06(19) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.9(2) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C5 N1 C2 110.11(11) . . ?
C5 N1 Co1 113.02(9) . . ?
C2 N1 Co1 136.53(9) . . ?
C10 N2 C7 110.27(11) . . ?
C10 N2 Co1 114.80(9) . . ?
C7 N2 Co1 134.92(9) . . ?
C15 N3 C12 109.49(11) . . ?
C15 N3 Co1 114.55(9) . . ?
C12 N3 Co1 130.80(9) . . ?
C10 O1 C9 107.14(11) . . ?
C5 O2 C4 106.88(10) . . ?
C15 O3 C14 106.75(10) . . ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_Sad510
_database_code_depnum_ccdc_archive 'CCDC 1845872'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H34 B Co N3 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         514.28

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.271(3)
_cell_length_b                   23.235(5)
_cell_length_c                   15.881(3)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 99.79(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     5189.2(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.8103
_cell_measurement_theta_max      58.0218
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168

_exptl_absorpt_coefficient_mu    5.497
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.70

_exptl_special_details           
;

A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 4cm till resolution of 0.89
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 5 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;

_diffrn_ambient_temperature      273.(2)

_diffrn_source                   'X-ray tuve'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       
' calculated 99% coverage BRUKER QUINN strategy'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            75757
_diffrn_reflns_av_R_equivalents  0.1800
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         64.22
_diffrn_reflns_theta_full        64.22
_diffrn_measured_fraction_theta_max 0.736
_diffrn_measured_fraction_theta_full 0.736
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by intrinsic Phasing methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure
factor calculations at idealized positions and were allowed to ride on
the neighboring atoms with relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             6371
_reflns_number_gt                4979
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1922
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_number_reflns         6371
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1317P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.187
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 Suite (Bruker AXS, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX3 Suite (Bruker AXS, 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.22550(5) 0.38113(3) 0.66094(5) 0.0305(3) Uani d . . . 1 . .
Co Co2 0.70639(5) 0.14091(3) 0.41325(6) 0.0338(3) Uani d . . . 1 . .
B B1 0.0929(4) 0.3818(3) 0.4734(4) 0.0308(15) Uani d . . . 1 . .
B B2 0.5799(4) 0.2451(3) 0.3933(4) 0.0270(13) Uani d . . . 1 . .
C C1 0.1864(4) 0.2246(2) 0.6556(4) 0.0470(16) Uani d . . . 1 . .
H H1A 0.2043 0.1848 0.6623 0.071 Uiso calc U . R 1 . .
H H1B 0.1183 0.2277 0.646 0.071 Uiso calc U . R 1 . .
H H1C 0.2125 0.2454 0.7064 0.071 Uiso calc U . R 1 . .
C C2 0.2259(3) 0.2508(2) 0.5767(3) 0.0346(13) Uani d . . . 1 . .
C C3 0.3213(3) 0.2432(3) 0.5963(4) 0.0484(16) Uani d . . . 1 . .
H H3A 0.3515 0.2618 0.554 0.073 Uiso calc U . R 1 . .
H H3B 0.3357 0.2028 0.5974 0.073 Uiso calc U . R 1 . .
H H3C 0.3444 0.2597 0.6514 0.073 Uiso calc U . R 1 . .
C C4 0.1838(4) 0.2285(2) 0.4791(4) 0.0472(16) Uani d . . . 1 . .
H H4A 0.2348 0.2227 0.4466 0.057 Uiso calc U . R 1 . .
H H4B 0.149 0.1927 0.4803 0.057 Uiso calc U . R 1 . .
C C5 0.1438(3) 0.3212(2) 0.4967(3) 0.0308(13) Uani d . . . 1 . .
C C6 0.2712(4) 0.5338(3) 0.6054(5) 0.0597(18) Uani d . . . 1 . .
H H6A 0.294 0.5174 0.6605 0.09 Uiso calc U . R 1 . .
H H6B 0.2057 0.5447 0.6019 0.09 Uiso calc U . R 1 . .
H H6C 0.3083 0.5672 0.5973 0.09 Uiso calc U . R 1 . .
C C7 0.2801(3) 0.4876(2) 0.5330(4) 0.0341(13) Uani d . . . 1 . .
C C8 0.3728(3) 0.4702(3) 0.5420(4) 0.0487(16) Uani d . . . 1 . .
H H8A 0.3944 0.4581 0.5998 0.073 Uiso calc U . R 1 . .
H H8B 0.4114 0.5017 0.5285 0.073 Uiso calc U . R 1 . .
H H8C 0.3778 0.4387 0.5039 0.073 Uiso calc U . R 1 . .
C C9 0.2403(4) 0.5046(3) 0.4315(4) 0.0500(17) Uani d . . . 1 . .
H H9A 0.2192 0.5444 0.4265 0.06 Uiso calc U . R 1 . .
H H9B 0.2894 0.4991 0.397 0.06 Uiso calc U . R 1 . .
C C10 0.1670(3) 0.4306(2) 0.4792(3) 0.0301(13) Uani d . . . 1 . .
C C11 0.0665(5) 0.4270(3) 0.8116(4) 0.0610(18) Uani d . . . 1 . .
H H11A 0.0606 0.4669 0.796 0.091 Uiso calc U . R 1 . .
H H11B 0.1308 0.4192 0.8383 0.091 Uiso calc U . R 1 . .
H H11C 0.0242 0.4183 0.8509 0.091 Uiso calc U . R 1 . .
C C12 0.0395(3) 0.3875(2) 0.7268(4) 0.0405(14) Uani d . . . 1 . .
C C13 0.0407(4) 0.3250(3) 0.7582(4) 0.0503(16) Uani d . . . 1 . .
H H13A 0.0035 0.322 0.803 0.075 Uiso calc U . R 1 . .
H H13B 0.105 0.3136 0.7795 0.075 Uiso calc U . R 1 . .
H H13C 0.0143 0.3004 0.7116 0.075 Uiso calc U . R 1 . .
C C14 -0.0453(4) 0.4045(3) 0.6659(4) 0.0526(17) Uani d . . . 1 . .
H H14A -0.057 0.4452 0.6725 0.063 Uiso calc U . R 1 . .
H H14B -0.0999 0.3835 0.6788 0.063 Uiso calc U . R 1 . .
C C15 0.0525(3) 0.3912(2) 0.5710(4) 0.0352(14) Uani d . . . 1 . .
C C16 0.0283(3) 0.3848(2) 0.3735(4) 0.0351(14) Uani d . . . 1 . .
C C17 -0.0425(4) 0.4210(3) 0.3584(4) 0.0488(16) Uani d . . . 1 . .
H H17 -0.0596 0.4434 0.4019 0.059 Uiso calc U . R 1 . .
C C18 -0.0942(4) 0.4252(3) 0.2701(4) 0.063(2) Uani d . . . 1 . .
H H18 -0.1455 0.4504 0.2619 0.076 Uiso calc U . R 1 . .
C C19 -0.0767(4) 0.3956(3) 0.1944(4) 0.0591(19) Uani d . . . 1 . .
H H19 -0.114 0.4016 0.1412 0.071 Uiso calc U . R 1 . .
C C20 -0.0062(4) 0.3604(3) 0.2053(4) 0.0551(17) Uani d . . . 1 . .
H H20 0.0118 0.3397 0.1605 0.066 Uiso calc U . R 1 . .
C C21 0.0436(4) 0.3554(3) 0.2932(4) 0.0476(16) Uani d . . . 1 . .
H H21 0.0937 0.3293 0.3006 0.057 Uiso calc U . R 1 . .
C C22 0.3169(4) 0.3821(2) 0.8169(4) 0.0358(14) Uani d . . . 1 . .
C C23 0.3716(4) 0.3914(3) 0.9136(4) 0.0548(17) Uani d . . . 1 . .
H H23A 0.394 0.3539 0.9352 0.066 Uiso calc U . R 1 . .
H H23B 0.4276 0.4144 0.9105 0.066 Uiso calc U . R 1 . .
C C24 0.3203(5) 0.4193(3) 0.9821(4) 0.0636(19) Uani d . . . 1 . .
H H24A 0.3003 0.4576 0.9643 0.095 Uiso calc U . R 1 . .
H H24B 0.3631 0.4211 1.0356 0.095 Uiso calc U . R 1 . .
H H24C 0.2657 0.3967 0.9885 0.095 Uiso calc U . R 1 . .
C C25 0.5826(4) 0.0644(2) 0.2110(4) 0.0475(16) Uani d . . . 1 . .
H H25A 0.5313 0.0563 0.2412 0.071 Uiso calc U . R 1 . .
H H25B 0.6407 0.0492 0.2423 0.071 Uiso calc U . R 1 . .
H H25C 0.5697 0.0469 0.1555 0.071 Uiso calc U . R 1 . .
C C26 0.5920(3) 0.1289(2) 0.2015(3) 0.0332(13) Uani d . . . 1 . .
C C27 0.6621(4) 0.1437(3) 0.1441(4) 0.0520(16) Uani d . . . 1 . .
H H27A 0.6401 0.1286 0.0879 0.078 Uiso calc U . R 1 . .
H H27B 0.7228 0.1271 0.1667 0.078 Uiso calc U . R 1 . .
H H27C 0.6683 0.1847 0.141 0.078 Uiso calc U . R 1 . .
C C28 0.5074(4) 0.1595(2) 0.1643(4) 0.0380(14) Uani d . . . 1 . .
H H28A 0.4511 0.1359 0.1628 0.046 Uiso calc U . R 1 . .
H H28B 0.511 0.1727 0.107 0.046 Uiso calc U . R 1 . .
C C29 0.5686(3) 0.2003(2) 0.3025(3) 0.0278(12) Uani d . . . 1 . .
C C30 0.6868(4) 0.1501(4) 0.6681(4) 0.070(2) Uani d . . . 1 . .
H H30A 0.6951 0.1911 0.6701 0.105 Uiso calc U . R 1 . .
H H30B 0.7444 0.1321 0.6581 0.105 Uiso calc U . R 1 . .
H H30C 0.6717 0.1369 0.7215 0.105 Uiso calc U . R 1 . .
C C31 0.6068(3) 0.1348(2) 0.5968(4) 0.0358(14) Uani d . . . 1 . .
C C32 0.5902(4) 0.0708(3) 0.5934(5) 0.0595(18) Uani d . . . 1 . .
H H32A 0.5779 0.0577 0.6478 0.089 Uiso calc U . R 1 . .
H H32B 0.6455 0.0517 0.5801 0.089 Uiso calc U . R 1 . .
H H32C 0.5364 0.0622 0.5501 0.089 Uiso calc U . R 1 . .
C C33 0.5292(4) 0.1693(2) 0.6155(4) 0.0383(14) Uani d . . . 1 . .
H H33A 0.5434 0.1856 0.6724 0.046 Uiso calc U . R 1 . .
H H33B 0.471 0.1471 0.6102 0.046 Uiso calc U . R 1 . .
C C34 0.5748(3) 0.2032(2) 0.4834(3) 0.0268(12) Uani d . . . 1 . .
C C35 0.8556(4) 0.2489(3) 0.3311(5) 0.073(2) Uani d . . . 1 . .
H H35A 0.8618 0.2088 0.3187 0.11 Uiso calc U . R 1 . .
H H35B 0.9153 0.268 0.3308 0.11 Uiso calc U . R 1 . .
H H35C 0.8077 0.2659 0.2886 0.11 Uiso calc U . R 1 . .
C C36 0.8248(4) 0.2561(2) 0.4262(4) 0.0467(16) Uani d . . . 1 . .
C C37 0.8914(4) 0.2302(3) 0.5043(5) 0.082(3) Uani d . . . 1 . .
H H37A 0.8605 0.2317 0.5535 0.123 Uiso calc U . R 1 . .
H H37B 0.9493 0.252 0.5153 0.123 Uiso calc U . R 1 . .
H H37C 0.9056 0.191 0.4926 0.123 Uiso calc U . R 1 . .
C C38 0.8002(4) 0.3175(3) 0.4421(5) 0.0614(19) Uani d . . . 1 . .
H H38A 0.8171 0.3273 0.5022 0.074 Uiso calc U . R 1 . .
H H38B 0.8318 0.3439 0.4087 0.074 Uiso calc U . R 1 . .
C C39 0.6804(3) 0.2627(2) 0.4105(3) 0.0296(12) Uani d . . . 1 . .
C C40 0.51501(18) 0.29713(12) 0.3763(2) 0.0310(13) Uani d . . G 1 . .
C C41 0.53652(18) 0.35371(13) 0.3584(3) 0.0452(15) Uani d . . G 1 . .
H H41 0.5996 0.365 0.362 0.054 Uiso calc U . R 1 . .
C C42 0.4638(3) 0.39335(11) 0.3352(3) 0.0545(17) Uani d . . G 1 . .
H H42 0.4782 0.4312 0.3233 0.065 Uiso calc U . R 1 . .
C C43 0.3695(2) 0.37643(13) 0.3299(3) 0.0567(18) Uani d . . G 1 . .
H H43 0.3209 0.403 0.3143 0.068 Uiso calc U . R 1 . .
C C44 0.34802(16) 0.31986(15) 0.3477(3) 0.0513(16) Uani d . . G 1 . .
H H44 0.285 0.3085 0.3441 0.062 Uiso calc U . R 1 . .
C C45 0.4208(2) 0.28021(11) 0.3709(2) 0.0368(13) Uani d . . G 1 . .
H H45 0.4064 0.2424 0.3829 0.044 Uiso calc U . R 1 . .
C C46 0.8088(4) 0.0619(3) 0.4143(6) 0.062(2) Uani d . . . 1 . .
C C47 0.8678(5) 0.0092(3) 0.4258(7) 0.097(3) Uani d . . . 1 . .
H H47A 0.9346 0.0196 0.4341 0.116 Uiso calc U . R 1 . .
H H47B 0.8563 -0.0114 0.4763 0.116 Uiso calc U . R 1 . .
C C48 0.8445(9) -0.0284(5) 0.3499(8) 0.144(5) Uani d . . . 1 . .
H H48A 0.7768 -0.033 0.3358 0.217 Uiso calc U . R 1 . .
H H48B 0.8737 -0.0654 0.3622 0.217 Uiso calc U . R 1 . .
H H48C 0.868 -0.0113 0.3026 0.217 Uiso calc U . R 1 . .
N N1 0.2031(3) 0.31291(17) 0.5694(3) 0.0299(10) Uani d . . . 1 . .
N N2 0.2268(3) 0.43720(17) 0.5495(3) 0.0335(11) Uani d . . . 1 . .
N N3 0.0972(3) 0.39288(17) 0.6544(3) 0.0307(10) Uani d . . . 1 . .
N N4 0.6148(3) 0.15555(17) 0.2969(3) 0.0307(10) Uani d . . . 1 . .
N N5 0.6188(3) 0.15736(18) 0.5026(3) 0.0337(11) Uani d . . . 1 . .
N N6 0.7416(3) 0.22564(18) 0.4195(3) 0.0358(11) Uani d . . . 1 . .
O O1 0.1222(2) 0.27364(15) 0.4431(2) 0.0407(10) Uani d . . . 1 . .
O O2 0.1664(2) 0.46816(15) 0.4070(2) 0.0380(9) Uani d . . . 1 . .
O O3 -0.0338(2) 0.39189(17) 0.5691(3) 0.0462(10) Uani d . . . 1 . .
O O4 0.3262(3) 0.41437(19) 0.7500(3) 0.0595(12) Uani d . . . 1 . .
O O5 0.2628(3) 0.3436(2) 0.8042(3) 0.0568(12) Uani d . . . 1 . .
O O6 0.5082(2) 0.21000(14) 0.2263(2) 0.0325(9) Uani d . . . 1 . .
O O7 0.5221(2) 0.21637(14) 0.5464(2) 0.0330(9) Uani d . . . 1 . .
O O8 0.7072(2) 0.31847(15) 0.4171(2) 0.0403(10) Uani d . . . 1 . .
O O9 0.8069(3) 0.0966(2) 0.3462(4) 0.0758(15) Uani d . . . 1 . .
O O10 0.7622(3) 0.0701(2) 0.4744(4) 0.0858(17) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N3 . 1.836(4) ?
Co1 O4 . 1.994(4) ?
Co1 N1 . 2.138(4) ?
Co1 N2 . 2.200(4) ?
Co1 O5 . 2.410(4) ?
Co2 O10 . 2.006(4) ?
Co2 N6 . 2.030(4) ?
Co2 N5 . 2.080(4) ?
Co2 N4 . 2.102(4) ?
Co2 O9 . 2.185(5) ?
Co2 C46 . 2.345(6) ?
B1 C10 . 1.542(7) ?
B1 C5 . 1.599(8) ?
B1 C16 . 1.695(8) ?
B1 C15 . 1.757(9) ?
B2 C39 . 1.473(7) ?
B2 C40 . 1.519(6) ?
B2 C34 . 1.741(8) ?
B2 C29 . 1.764(8) ?
C1 C2 . 1.581(8) ?
C1 H1A . 0.96 ?
C1 H1B . 0.96 ?
C1 H1C . 0.96 ?
C2 C3 . 1.356(7) ?
C2 N1 . 1.480(7) ?
C2 C4 . 1.648(8) ?
C3 H3A . 0.96 ?
C3 H3B . 0.96 ?
C3 H3C . 0.96 ?
C4 O1 . 1.425(6) ?
C4 H4A . 0.97 ?
C4 H4B . 0.97 ?
C5 N1 . 1.325(6) ?
C5 O1 . 1.397(6) ?
C6 C7 . 1.593(8) ?
C6 H6A . 0.96 ?
C6 H6B . 0.96 ?
C6 H6C . 0.96 ?
C7 C8 . 1.368(7) ?
C7 N2 . 1.446(6) ?
C7 C9 . 1.663(8) ?
C8 H8A . 0.96 ?
C8 H8B . 0.96 ?
C8 H8C . 0.96 ?
C9 O2 . 1.358(6) ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C10 N2 . 1.294(6) ?
C10 O2 . 1.440(6) ?
C11 C12 . 1.622(8) ?
C11 H11A . 0.96 ?
C11 H11B . 0.96 ?
C11 H11C . 0.96 ?
C12 C14 . 1.468(7) ?
C12 N3 . 1.529(7) ?
C12 C13 . 1.535(8) ?
C13 H13A . 0.96 ?
C13 H13B . 0.96 ?
C13 H13C . 0.96 ?
C14 O3 . 1.601(7) ?
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C15 O3 . 1.227(6) ?
C15 N3 . 1.370(7) ?
C16 C17 . 1.305(8) ?
C16 C21 . 1.496(9) ?
C17 C18 . 1.473(9) ?
C17 H17 . 0.93 ?
C18 C19 . 1.443(10) ?
C18 H18 . 0.93 ?
C19 C20 . 1.285(9) ?
C19 H19 . 0.93 ?
C20 C21 . 1.460(9) ?
C20 H20 . 0.93 ?
C21 H21 . 0.93 ?
C22 O5 . 1.176(6) ?
C22 O4 . 1.326(7) ?
C22 C23 . 1.614(8) ?
C23 C24 . 1.553(9) ?
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
C24 H24A . 0.96 ?
C24 H24B . 0.96 ?
C24 H24C . 0.96 ?
C25 C26 . 1.515(7) ?
C25 H25A . 0.96 ?
C25 H25B . 0.96 ?
C25 H25C . 0.96 ?
C26 C28 . 1.438(7) ?
C26 C27 . 1.503(8) ?
C26 N4 . 1.618(7) ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
C28 O6 . 1.531(6) ?
C28 H28A . 0.97 ?
C28 H28B . 0.97 ?
C29 N4 . 1.242(6) ?
C29 O6 . 1.379(6) ?
C30 C31 . 1.507(8) ?
C30 H30A . 0.96 ?
C30 H30B . 0.96 ?
C30 H30C . 0.96 ?
C31 C33 . 1.439(7) ?
C31 C32 . 1.504(8) ?
C31 N5 . 1.622(7) ?
C32 H32A . 0.96 ?
C32 H32B . 0.96 ?
C32 H32C . 0.96 ?
C33 O7 . 1.541(6) ?
C33 H33A . 0.97 ?
C33 H33B . 0.97 ?
C34 N5 . 1.247(6) ?
C34 O7 . 1.385(6) ?
C35 C36 . 1.651(10) ?
C35 H35A . 0.96 ?
C35 H35B . 0.96 ?
C35 H35C . 0.96 ?
C36 N6 . 1.371(6) ?
C36 C38 . 1.503(8) ?
C36 C37 . 1.551(8) ?
C37 H37A . 0.96 ?
C37 H37B . 0.96 ?
C37 H37C . 0.96 ?
C38 O8 . 1.319(6) ?
C38 H38A . 0.97 ?
C38 H38B . 0.97 ?
C39 N6 . 1.218(6) ?
C39 O8 . 1.349(6) ?
C40 C41 . 1.39 ?
C40 C45 . 1.39 ?
C41 C42 . 1.39 ?
C41 H41 . 0.93 ?
C42 C43 . 1.39 ?
C42 H42 . 0.93 ?
C43 C44 . 1.39 ?
C43 H43 . 0.93 ?
C44 C45 . 1.39 ?
C44 H44 . 0.93 ?
C45 H45 . 0.93 ?
C46 O10 . 1.266(9) ?
C46 O9 . 1.345(9) ?
C46 C47 . 1.481(9) ?
C47 C48 . 1.480(14) ?
C47 H47A . 0.97 ?
C47 H47B . 0.97 ?
C48 H48A . 0.96 ?
C48 H48B . 0.96 ?
C48 H48C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Co1 O4 . . 125.0(2) ?
N3 Co1 N1 . . 92.28(17) ?
O4 Co1 N1 . . 140.92(17) ?
N3 Co1 N2 . . 90.63(17) ?
O4 Co1 N2 . . 103.76(17) ?
N1 Co1 N2 . . 84.99(16) ?
N3 Co1 O5 . . 99.49(17) ?
O4 Co1 O5 . . 56.85(16) ?
N1 Co1 O5 . . 110.95(16) ?
N2 Co1 O5 . . 160.54(15) ?
O10 Co2 N6 . . 134.2(2) ?
O10 Co2 N5 . . 93.2(2) ?
N6 Co2 N5 . . 87.74(17) ?
O10 Co2 N4 . . 134.0(2) ?
N6 Co2 N4 . . 89.88(17) ?
N5 Co2 N4 . . 102.35(16) ?
O10 Co2 O9 . . 67.0(2) ?
N6 Co2 O9 . . 107.68(19) ?
N5 Co2 O9 . . 160.04(19) ?
N4 Co2 O9 . . 90.55(18) ?
O10 Co2 C46 . . 32.7(2) ?
N6 Co2 C46 . . 127.60(19) ?
N5 Co2 C46 . . 125.8(2) ?
N4 Co2 C46 . . 115.3(2) ?
O9 Co2 C46 . . 34.3(2) ?
C10 B1 C5 . . 110.7(4) ?
C10 B1 C16 . . 106.5(4) ?
C5 B1 C16 . . 113.9(4) ?
C10 B1 C15 . . 100.4(4) ?
C5 B1 C15 . . 96.3(4) ?
C16 B1 C15 . . 127.8(4) ?
C39 B2 C40 . . 110.9(4) ?
C39 B2 C34 . . 100.3(4) ?
C40 B2 C34 . . 118.8(4) ?
C39 B2 C29 . . 105.4(4) ?
C40 B2 C29 . . 110.8(4) ?
C34 B2 C29 . . 109.3(4) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C3 C2 N1 . . 110.0(5) ?
C3 C2 C1 . . 104.4(5) ?
N1 C2 C1 . . 109.5(4) ?
C3 C2 C4 . . 111.5(5) ?
N1 C2 C4 . . 101.1(4) ?
C1 C2 C4 . . 120.2(4) ?
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 ?
O1 C4 C2 . . 104.3(4) ?
O1 C4 H4A . . 110.9 ?
C2 C4 H4A . . 110.9 ?
O1 C4 H4B . . 110.9 ?
C2 C4 H4B . . 110.9 ?
H4A C4 H4B . . 108.9 ?
N1 C5 O1 . . 117.3(4) ?
N1 C5 B1 . . 121.8(4) ?
O1 C5 B1 . . 120.7(4) ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C8 C7 N2 . . 105.8(4) ?
C8 C7 C6 . . 108.6(5) ?
N2 C7 C6 . . 107.8(4) ?
C8 C7 C9 . . 109.6(5) ?
N2 C7 C9 . . 105.3(4) ?
C6 C7 C9 . . 118.9(5) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C9 C7 . . 104.5(4) ?
O2 C9 H9A . . 110.9 ?
C7 C9 H9A . . 110.9 ?
O2 C9 H9B . . 110.9 ?
C7 C9 H9B . . 110.9 ?
H9A C9 H9B . . 108.9 ?
N2 C10 O2 . . 121.9(4) ?
N2 C10 B1 . . 118.9(5) ?
O2 C10 B1 . . 119.1(4) ?
C12 C11 H11A . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C12 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C14 C12 N3 . . 88.4(4) ?
C14 C12 C13 . . 115.4(5) ?
N3 C12 C13 . . 110.0(4) ?
C14 C12 C11 . . 116.7(5) ?
N3 C12 C11 . . 119.7(5) ?
C13 C12 C11 . . 106.1(5) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 O3 . . 112.1(4) ?
C12 C14 H14A . . 109.2 ?
O3 C14 H14A . . 109.2 ?
C12 C14 H14B . . 109.2 ?
O3 C14 H14B . . 109.2 ?
H14A C14 H14B . . 107.9 ?
O3 C15 N3 . . 109.0(5) ?
O3 C15 B1 . . 117.3(5) ?
N3 C15 B1 . . 133.5(4) ?
C17 C16 C21 . . 111.0(5) ?
C17 C16 B1 . . 118.7(5) ?
C21 C16 B1 . . 130.1(5) ?
C16 C17 C18 . . 117.7(6) ?
C16 C17 H17 . . 121.2 ?
C18 C17 H17 . . 121.2 ?
C19 C18 C17 . . 129.2(6) ?
C19 C18 H18 . . 115.4 ?
C17 C18 H18 . . 115.4 ?
C20 C19 C18 . . 115.7(6) ?
C20 C19 H19 . . 122.2 ?
C18 C19 H19 . . 122.2 ?
C19 C20 C21 . . 115.0(7) ?
C19 C20 H20 . . 122.5 ?
C21 C20 H20 . . 122.5 ?
C20 C21 C16 . . 131.4(5) ?
C20 C21 H21 . . 114.3 ?
C16 C21 H21 . . 114.3 ?
O5 C22 O4 . . 116.4(5) ?
O5 C22 C23 . . 117.5(5) ?
O4 C22 C23 . . 126.1(5) ?
C24 C23 C22 . . 120.8(5) ?
C24 C23 H23A . . 107.1 ?
C22 C23 H23A . . 107.1 ?
C24 C23 H23B . . 107.1 ?
C22 C23 H23B . . 107.1 ?
H23A C23 H23B . . 106.8 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C26 C25 H25A . . 109.5 ?
C26 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C26 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C28 C26 C27 . . 103.8(5) ?
C28 C26 C25 . . 116.5(4) ?
C27 C26 C25 . . 111.4(5) ?
C28 C26 N4 . . 102.5(4) ?
C27 C26 N4 . . 115.6(4) ?
C25 C26 N4 . . 107.0(4) ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 O6 . . 101.6(4) ?
C26 C28 H28A . . 111.5 ?
O6 C28 H28A . . 111.5 ?
C26 C28 H28B . . 111.5 ?
O6 C28 H28B . . 111.5 ?
H28A C28 H28B . . 109.3 ?
N4 C29 O6 . . 109.5(4) ?
N4 C29 B2 . . 125.2(4) ?
O6 C29 B2 . . 125.3(4) ?
C31 C30 H30A . . 109.5 ?
C31 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C31 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C33 C31 C32 . . 115.8(5) ?
C33 C31 C30 . . 103.0(5) ?
C32 C31 C30 . . 110.8(5) ?
C33 C31 N5 . . 102.4(4) ?
C32 C31 N5 . . 109.1(5) ?
C30 C31 N5 . . 115.6(5) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 O7 . . 102.0(4) ?
C31 C33 H33A . . 111.4 ?
O7 C33 H33A . . 111.4 ?
C31 C33 H33B . . 111.4 ?
O7 C33 H33B . . 111.4 ?
H33A C33 H33B . . 109.2 ?
N5 C34 O7 . . 108.9(4) ?
N5 C34 B2 . . 126.1(4) ?
O7 C34 B2 . . 125.0(4) ?
C36 C35 H35A . . 109.5 ?
C36 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C36 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
N6 C36 C38 . . 106.2(4) ?
N6 C36 C37 . . 105.5(5) ?
C38 C36 C37 . . 111.2(6) ?
N6 C36 C35 . . 103.9(5) ?
C38 C36 C35 . . 110.8(5) ?
C37 C36 C35 . . 118.1(5) ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
O8 C38 C36 . . 102.5(4) ?
O8 C38 H38A . . 111.3 ?
C36 C38 H38A . . 111.3 ?
O8 C38 H38B . . 111.3 ?
C36 C38 H38B . . 111.3 ?
H38A C38 H38B . . 109.2 ?
N6 C39 O8 . . 118.8(4) ?
N6 C39 B2 . . 118.7(5) ?
O8 C39 B2 . . 122.4(4) ?
C41 C40 C45 . . 120.0 ?
C41 C40 B2 . . 129.8(3) ?
C45 C40 B2 . . 109.9(3) ?
C42 C41 C40 . . 120.0 ?
C42 C41 H41 . . 120.0 ?
C40 C41 H41 . . 120.0 ?
C41 C42 C43 . . 120.0 ?
C41 C42 H42 . . 120.0 ?
C43 C42 H42 . . 120.0 ?
C42 C43 C44 . . 120.0 ?
C42 C43 H43 . . 120.0 ?
C44 C43 H43 . . 120.0 ?
C45 C44 C43 . . 120.0 ?
C45 C44 H44 . . 120.0 ?
C43 C44 H44 . . 120.0 ?
C44 C45 C40 . . 120.0 ?
C44 C45 H45 . . 120.0 ?
C40 C45 H45 . . 120.0 ?
O10 C46 O9 . . 125.1(5) ?
O10 C46 C47 . . 113.0(7) ?
O9 C46 C47 . . 121.9(7) ?
O10 C46 Co2 . . 58.8(3) ?
O9 C46 Co2 . . 66.3(3) ?
C47 C46 Co2 . . 171.7(7) ?
C48 C47 C46 . . 110.1(9) ?
C48 C47 H47A . . 109.6 ?
C46 C47 H47A . . 109.6 ?
C48 C47 H47B . . 109.6 ?
C46 C47 H47B . . 109.6 ?
H47A C47 H47B . . 108.2 ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C5 N1 C2 . . 108.0(4) ?
C5 N1 Co1 . . 119.0(3) ?
C2 N1 Co1 . . 131.6(3) ?
C10 N2 C7 . . 103.3(4) ?
C10 N2 Co1 . . 122.0(3) ?
C7 N2 Co1 . . 134.6(3) ?
C15 N3 C12 . . 120.1(4) ?
C15 N3 Co1 . . 110.3(3) ?
C12 N3 Co1 . . 127.3(3) ?
C29 N4 C26 . . 111.2(4) ?
C29 N4 Co2 . . 109.3(3) ?
C26 N4 Co2 . . 139.2(3) ?
C34 N5 C31 . . 112.0(4) ?
C34 N5 Co2 . . 109.0(4) ?
C31 N5 Co2 . . 137.7(3) ?
C39 N6 C36 . . 103.8(4) ?
C39 N6 Co2 . . 121.0(3) ?
C36 N6 Co2 . . 135.1(4) ?
C5 O1 C4 . . 106.3(4) ?
C9 O2 C10 . . 104.6(4) ?
C15 O3 C14 . . 104.2(4) ?
C22 O4 Co1 . . 101.0(3) ?
C22 O5 Co1 . . 85.5(4) ?
C29 O6 C28 . . 112.0(4) ?
C34 O7 C33 . . 112.3(4) ?
C38 O8 C39 . . 105.4(4) ?
C46 O9 Co2 . . 79.4(4) ?
C46 O10 Co2 . . 88.6(4) ?

####################################################################### 
# 
# 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_Sad504
_database_code_depnum_ccdc_archive 'CCDC 1845869'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_Sad504              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Resolution limitations of Cu--radiation together with 
week diffraction at high angles
;
# end Validation Reply Form

_audit_creation_method           'APEX3 v2016.1-0'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H34 B Co N3 O3'
_chemical_formula_weight         470.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.683(2)
_cell_length_b                   13.302(3)
_cell_length_c                   16.168(3)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 93.68(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     2507.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      3.79
_cell_measurement_theta_max      50.43

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.578
_shelx_estimated_absorpt_T_min   0.304
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_exptl_special_details           
;

A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 4cm till resolution of 0.81
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 20 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;


_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   I\mS
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19596
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.791
_diffrn_reflns_theta_max         50.432
_diffrn_reflns_theta_full        50.432
_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             2627
_reflns_number_gt                2397
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure
factor calculation at idealized positions and were allowed to ride on
the neighboring atoms with relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+1.2808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2627
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Co1 Co 0.19707(4) 0.70962(3) 0.55006(3) 0.03839(19) Uani 1 1 d . . . . .
B1 B 0.4507(3) 0.7135(2) 0.61771(19) 0.0342(8) Uani 1 1 d . . . . .
C1 C 0.1097(3) 0.5682(3) 0.7402(2) 0.0627(9) Uani 1 1 d . . . . .
H1A H 0.1285 0.6225 0.7797 0.094 Uiso 1 1 calc R U . . .
H1B H 0.0842 0.5090 0.7701 0.094 Uiso 1 1 calc R U . . .
H1C H 0.0483 0.5903 0.7002 0.094 Uiso 1 1 calc R U . . .
C2 C 0.2151(2) 0.5415(2) 0.69476(17) 0.0393(7) Uani 1 1 d . . . . .
C3 C 0.1868(3) 0.4613(2) 0.62897(19) 0.0585(9) Uani 1 1 d . . . . .
H3A H 0.1310 0.4882 0.5868 0.088 Uiso 1 1 calc R U . . .
H3B H 0.1543 0.4022 0.6551 0.088 Uiso 1 1 calc R U . . .
H3C H 0.2569 0.4420 0.6028 0.088 Uiso 1 1 calc R U . . .
C4 C 0.3181(2) 0.5130(2) 0.75313(17) 0.0416(7) Uani 1 1 d . . . . .
H4A H 0.3047 0.5317 0.8110 0.050 Uiso 1 1 calc R U . . .
H4B H 0.3331 0.4398 0.7507 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3682(2) 0.63801(18) 0.66764(15) 0.0299(6) Uani 1 1 d . . . . .
C6 C 0.1479(3) 0.9655(2) 0.6340(2) 0.0606(9) Uani 1 1 d . . . . .
H6A H 0.0826 0.9323 0.6043 0.091 Uiso 1 1 calc R U . . .
H6B H 0.1332 1.0379 0.6368 0.091 Uiso 1 1 calc R U . . .
H6C H 0.1581 0.9382 0.6903 0.091 Uiso 1 1 calc R U . . .
C7 C 0.2552(3) 0.94713(19) 0.58879(17) 0.0425(7) Uani 1 1 d . . . . .
C8 C 0.2411(3) 0.9837(3) 0.4999(2) 0.0746(11) Uani 1 1 d . . . . .
H8A H 0.3124 0.9720 0.4725 0.112 Uiso 1 1 calc R U . . .
H8B H 0.2237 1.0558 0.4993 0.112 Uiso 1 1 calc R U . . .
H8C H 0.1782 0.9470 0.4704 0.112 Uiso 1 1 calc R U . . .
C9 C 0.3642(3) 0.9887(2) 0.6348(2) 0.0513(8) Uani 1 1 d . . . . .
H9A H 0.3955 1.0455 0.6037 0.062 Uiso 1 1 calc R U . . .
H9B H 0.3475 1.0124 0.6908 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3860(3) 0.8223(2) 0.61460(16) 0.0350(7) Uani 1 1 d . . . . .
C11 C 0.2663(3) 0.5272(2) 0.39139(19) 0.0669(10) Uani 1 1 d . . . . .
H11A H 0.2887 0.4794 0.4356 0.100 Uiso 1 1 calc R U . . .
H11B H 0.2758 0.4960 0.3374 0.100 Uiso 1 1 calc R U . . .
H11C H 0.1858 0.5463 0.3954 0.100 Uiso 1 1 calc R U . . .
C12 C 0.3411(3) 0.6199(2) 0.40039(16) 0.0481(8) Uani 1 1 d . . . . .
C13 C 0.3048(3) 0.6999(2) 0.33639(19) 0.0682(11) Uani 1 1 d . . . . .
H13A H 0.2250 0.7193 0.3432 0.102 Uiso 1 1 calc R U . . .
H13B H 0.3116 0.6728 0.2806 0.102 Uiso 1 1 calc R U . . .
H13C H 0.3545 0.7589 0.3443 0.102 Uiso 1 1 calc R U . . .
C14 C 0.4693(3) 0.5962(2) 0.40155(18) 0.0625(10) Uani 1 1 d . . . . .
H14A H 0.4818 0.5227 0.3979 0.075 Uiso 1 1 calc R U . . .
H14B H 0.5042 0.6291 0.3544 0.075 Uiso 1 1 calc R U . . .
C15 C 0.4310(3) 0.67061(19) 0.52266(17) 0.0379(7) Uani 1 1 d . . . . .
C16 C 0.5814(2) 0.72385(18) 0.65379(18) 0.0373(7) Uani 1 1 d . . . . .
C17 C 0.6683(3) 0.7548(2) 0.6042(2) 0.0561(9) Uani 1 1 d . . . . .
H17 H 0.6497 0.7673 0.5470 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7802(3) 0.7681(3) 0.6349(3) 0.0700(10) Uani 1 1 d . . . . .
H18 H 0.8365 0.7900 0.5991 0.084 Uiso 1 1 calc R U . . .
C19 C 0.8104(3) 0.7501(2) 0.7163(3) 0.0648(10) Uani 1 1 d . . . . .
H19 H 0.8880 0.7567 0.7369 0.078 Uiso 1 1 calc R U . . .
C20 C 0.7272(3) 0.7221(2) 0.7684(2) 0.0584(9) Uani 1 1 d . . . . .
H20 H 0.7468 0.7112 0.8257 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6144(3) 0.70998(18) 0.73688(19) 0.0432(8) Uani 1 1 d . . . . .
H21 H 0.5579 0.6914 0.7737 0.052 Uiso 1 1 calc R U . . .
C22 C 0.0331(3) 0.6973(3) 0.5122(2) 0.0705(10) Uani 1 1 d . . . . .
H22A H 0.0207 0.6283 0.4906 0.085 Uiso 1 1 calc R U . . .
H22B H -0.0124 0.7039 0.5615 0.085 Uiso 1 1 calc R U . . .
C23 C -0.0150(4) 0.7676(3) 0.4489(3) 0.0902(13) Uani 1 1 d . . . . .
H23A H -0.0029 0.8368 0.4684 0.135 Uiso 1 1 calc R U . . .
H23B H -0.0973 0.7551 0.4389 0.135 Uiso 1 1 calc R U . . .
H23C H 0.0233 0.7579 0.3973 0.135 Uiso 1 1 calc R U . . .
N1 N 0.2596(2) 0.63092(15) 0.65190(13) 0.0347(5) Uani 1 1 d . . . . .
N2 N 0.2815(2) 0.83783(15) 0.58815(13) 0.0366(6) Uani 1 1 d . . . . .
N3 N 0.3318(2) 0.66405(16) 0.48446(13) 0.0399(6) Uani 1 1 d . . . . .
O1 O 0.41381(14) 0.56977(12) 0.72324(10) 0.0349(4) Uani 1 1 d . . . . .
O2 O 0.44479(16) 0.90554(13) 0.64016(12) 0.0456(5) Uani 1 1 d . . . . .
O3 O 0.51921(16) 0.63526(14) 0.48006(11) 0.0488(5) 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
Co1 C22 1.980(3) . ?
Co1 N3 2.046(2) . ?
Co1 N2 2.045(2) . ?
Co1 N1 2.046(2) . ?
B1 C16 1.605(4) . ?
B1 C10 1.633(4) . ?
B1 C5 1.639(4) . ?
B1 C15 1.641(4) . ?
C1 C2 1.516(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.487(3) . ?
C2 C3 1.528(4) . ?
C2 C4 1.529(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O1 1.457(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.281(3) . ?
C5 O1 1.362(3) . ?
C6 C7 1.512(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.486(3) . ?
C7 C8 1.516(4) . ?
C7 C9 1.535(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O2 1.452(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.284(3) . ?
C10 O2 1.353(3) . ?
C11 C12 1.513(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.491(3) . ?
C12 C13 1.525(4) . ?
C12 C14 1.529(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O3 1.458(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.281(3) . ?
C15 O3 1.359(3) . ?
C16 C21 1.386(4) . ?
C16 C17 1.396(4) . ?
C17 C18 1.380(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.471(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C22 Co1 N3 125.23(13) . . ?
C22 Co1 N2 126.90(13) . . ?
N3 Co1 N2 91.76(10) . . ?
C22 Co1 N1 119.66(13) . . ?
N3 Co1 N1 91.07(9) . . ?
N2 Co1 N1 92.51(9) . . ?
C16 B1 C10 111.2(2) . . ?
C16 B1 C5 116.7(2) . . ?
C10 B1 C5 105.8(2) . . ?
C16 B1 C15 116.3(2) . . ?
C10 B1 C15 104.0(2) . . ?
C5 B1 C15 101.4(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 111.0(2) . . ?
N1 C2 C3 107.5(2) . . ?
C1 C2 C3 110.8(3) . . ?
N1 C2 C4 101.6(2) . . ?
C1 C2 C4 113.0(2) . . ?
C3 C2 C4 112.5(2) . . ?
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 . . ?
O1 C4 C2 104.9(2) . . ?
O1 C4 H4A 110.8 . . ?
C2 C4 H4A 110.8 . . ?
O1 C4 H4B 110.8 . . ?
C2 C4 H4B 110.8 . . ?
H4A C4 H4B 108.8 . . ?
N1 C5 O1 115.0(2) . . ?
N1 C5 B1 123.6(2) . . ?
O1 C5 B1 121.0(2) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C6 109.9(2) . . ?
N2 C7 C8 108.5(2) . . ?
C6 C7 C8 111.3(3) . . ?
N2 C7 C9 101.0(2) . . ?
C6 C7 C9 113.3(2) . . ?
C8 C7 C9 112.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 C7 105.6(2) . . ?
O2 C9 H9A 110.6 . . ?
C7 C9 H9A 110.6 . . ?
O2 C9 H9B 110.6 . . ?
C7 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
N2 C10 O2 115.0(2) . . ?
N2 C10 B1 125.5(2) . . ?
O2 C10 B1 119.4(2) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C11 109.4(2) . . ?
N3 C12 C13 108.1(2) . . ?
C11 C12 C13 111.7(3) . . ?
N3 C12 C14 101.5(2) . . ?
C11 C12 C14 113.1(3) . . ?
C13 C12 C14 112.5(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 C12 105.9(2) . . ?
O3 C14 H14A 110.6 . . ?
C12 C14 H14A 110.6 . . ?
O3 C14 H14B 110.6 . . ?
C12 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
N3 C15 O3 115.1(2) . . ?
N3 C15 B1 122.9(2) . . ?
O3 C15 B1 122.0(3) . . ?
C21 C16 C17 115.4(3) . . ?
C21 C16 B1 122.7(3) . . ?
C17 C16 B1 121.8(3) . . ?
C18 C17 C16 122.5(3) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.3(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C16 C21 C20 122.6(3) . . ?
C16 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 Co1 118.7(3) . . ?
C23 C22 H22A 107.6 . . ?
Co1 C22 H22A 107.6 . . ?
C23 C22 H22B 107.6 . . ?
Co1 C22 H22B 107.6 . . ?
H22A C22 H22B 107.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 N1 C2 109.7(2) . . ?
C5 N1 Co1 114.85(17) . . ?
C2 N1 Co1 131.82(18) . . ?
C10 N2 C7 110.3(2) . . ?
C10 N2 Co1 113.35(17) . . ?
C7 N2 Co1 136.19(19) . . ?
C15 N3 C12 110.5(2) . . ?
C15 N3 Co1 115.63(18) . . ?
C12 N3 Co1 133.9(2) . . ?
C5 O1 C4 106.75(19) . . ?
C10 O2 C9 106.9(2) . . ?
C15 O3 C14 106.9(2) . . ?

_refine_diff_density_max         0.158
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.038

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1845868'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H34 B Co N3 O5'
_chemical_formula_sum            'C28 H34 B Co N3 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         562.32

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3916(9)
_cell_length_b                   12.2557(9)
_cell_length_c                   13.3566(12)
_cell_angle_alpha                94.681(7)
_cell_angle_beta                 110.553(6)
_cell_angle_gamma                112.444(5)
_cell_volume                     1425.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4132
_cell_measurement_theta_min      3.6493
_cell_measurement_theta_max      58.6037
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       purple
_exptl_crystal_colour            plate
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             590

_exptl_absorpt_coefficient_mu    5.053
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.79

_exptl_special_details           
;

A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 4cm till resolution of 0.89
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 5 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multi-layer mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       
;

calculated with 99% coverage BRUKER QUINN strategy.
ω and φ scans, narrow frame width
;

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            19794
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_theta_min         3.65
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_full        58.93
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non--hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least--squares cycles on difference Fourier maps.

All non--hydrogen atoms were refined in full--matrix anisotropic approximation.
All hydrogen atoms were placed in the structure
factor calculation at idealized positions and were allowed to ride on
the neighboring atoms with relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A--warnings (if any)
were addressed on the very top of this file.

;

_reflns_number_total             4038
_reflns_number_gt                3419
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1393
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.114
_refine_ls_number_reflns         4038
_refine_ls_number_parameters     349
_refine_ls_number_restraints     105
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0781P)²+0.5881P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 Suite (Bruker AXS, 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'APEX2 Suite (Bruker AXS, 2017)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.60496(6) 0.35248(4) 0.26956(5) 0.0595(2) Uani d . . . 1 . .
B B1 0.4533(4) 0.0671(3) 0.2122(3) 0.0559(9) Uani d . . . 1 . .
C C1 0.4044(6) 0.3150(5) 0.4575(5) 0.1030(15) Uani d . . . 1 . .
H H1A 0.417301 0.37968 0.418016 0.154 Uiso calc U . R 1 . .
H H1B 0.403368 0.344089 0.527666 0.154 Uiso calc U . R 1 . .
H H1C 0.307537 0.243388 0.412367 0.154 Uiso calc U . R 1 . .
C C2 0.5366(5) 0.2808(3) 0.4800(3) 0.0677(9) Uani d . . . 1 . .
C C3 0.6824(6) 0.3846(4) 0.5603(4) 0.1122(17) Uani d . . . 1 . .
H H3A 0.768376 0.365586 0.568127 0.168 Uiso calc U . R 1 . .
H H3B 0.678049 0.397853 0.632169 0.168 Uiso calc U . R 1 . .
H H3C 0.696571 0.458502 0.533346 0.168 Uiso calc U . R 1 . .
C C4 0.5025(6) 0.1587(4) 0.5098(3) 0.0881(13) Uani d . . . 1 . .
H H4A 0.59568 0.160466 0.56673 0.106 Uiso calc U . R 1 . .
H H4B 0.42202 0.137761 0.537957 0.106 Uiso calc U . R 1 . .
C C5 0.4871(4) 0.1355(3) 0.3360(3) 0.0540(8) Uani d . . . 1 . .
C C6 0.8736(9) 0.3692(5) 0.1556(7) 0.159(3) Uani d . . . 1 . .
H H6A 0.790437 0.339992 0.081459 0.239 Uiso calc U . R 1 . .
H H6B 0.970782 0.387941 0.149786 0.239 Uiso calc U . R 1 . .
H H6C 0.878899 0.442905 0.195058 0.239 Uiso calc U . R 1 . .
C C7 0.8436(5) 0.2719(3) 0.2179(4) 0.0793(12) Uani d . . . 1 . .
C C8 0.9685(6) 0.3103(6) 0.3311(6) 0.151(3) Uani d . . . 1 . .
H H8A 0.964268 0.373996 0.377353 0.227 Uiso calc U . R 1 . .
H H8B 1.067813 0.342091 0.326574 0.227 Uiso calc U . R 1 . .
H H8C 0.955419 0.240043 0.363489 0.227 Uiso calc U . R 1 . .
C C9 0.8102(6) 0.1484(4) 0.1550(5) 0.0977(15) Uani d . . . 1 . .
H H9A 0.789599 0.147149 0.076571 0.117 Uiso calc U . R 1 . .
H H9B 0.897742 0.128887 0.187726 0.117 Uiso calc U . R 1 . .
C C10 0.6170(4) 0.1292(3) 0.2031(3) 0.0580(8) Uani d . . . 1 . .
C C11 0.3497(6) 0.3450(5) -0.0084(4) 0.1149(18) Uani d . . . 1 . .
H H11A 0.429483 0.42312 0.04285 0.172 Uiso calc U . R 1 . .
H H11B 0.270402 0.358802 -0.064251 0.172 Uiso calc U . R 1 . .
H H11C 0.394891 0.307004 -0.04456 0.172 Uiso calc U . R 1 . .
C C12 0.2805(4) 0.2631(3) 0.0538(3) 0.0651(9) Uani d . . . 1 . .
C C13 0.2097(6) 0.3181(6) 0.1120(5) 0.1171(18) Uani d . . . 1 . .
H H13A 0.158788 0.259539 0.147412 0.176 Uiso calc U . R 1 . .
H H13B 0.134585 0.337566 0.058063 0.176 Uiso calc U . R 1 . .
H H13C 0.289919 0.39271 0.168078 0.176 Uiso calc U . R 1 . .
C C14 0.1686(5) 0.1349(4) -0.0163(4) 0.0896(13) Uani d . . . 1 . .
H H14A 0.06297 0.118281 -0.027054 0.108 Uiso calc U . R 1 . .
H H14B 0.171636 0.123549 -0.08952 0.108 Uiso calc U . R 1 . .
C C15 0.3540(4) 0.1261(3) 0.1294(3) 0.0570(8) Uani d . . . 1 . .
C C16 0.2236(4) -0.1338(3) 0.1894(3) 0.0740(10) Uani d U . . 1 . .
H H16 0.178243 -0.08353 0.203606 0.089 Uiso calc U . R 1 . .
C C17 0.1440(5) -0.2592(4) 0.1712(4) 0.0873(12) Uani d U . . 1 . .
H H17 0.04584 -0.292592 0.172376 0.105 Uiso calc U . R 1 . .
C C18 0.2038(6) -0.3330(4) 0.1520(4) 0.1011(14) Uani d U . . 1 . .
H H18 0.147756 -0.418763 0.137683 0.121 Uiso calc U . R 1 . .
C C19 0.3428(7) -0.2852(4) 0.1532(6) 0.1195(17) Uani d U . . 1 . .
H H19 0.387669 -0.337091 0.1422 0.143 Uiso calc U . R 1 . .
C C20 0.4237(6) -0.1596(4) 0.1705(5) 0.1042(15) Uani d U . . 1 . .
H H20 0.522551 -0.128204 0.170471 0.125 Uiso calc U . R 1 . .
C C21 0.3657(4) -0.0794(3) 0.1876(3) 0.0627(9) Uani d U . . 1 . .
C C22 0.7344(6) 0.5744(4) 0.3173(4) 0.0767(11) Uani d U . . 1 . .
C C23 0.8284(6) 0.7115(4) 0.3403(4) 0.0914(12) Uani d U . . 1 . .
C C24 0.9834(7) 0.7635(5) 0.3799(7) 0.140(2) Uani d U . . 1 . .
H H24 1.035046 0.713374 0.39538 0.168 Uiso calc U . R 1 . .
C C25 1.0685(9) 0.8884(6) 0.3984(8) 0.165(2) Uani d U . . 1 . .
H H25 1.177092 0.923847 0.428059 0.198 Uiso calc U . R 1 . .
C C26 0.9925(10) 0.9588(6) 0.3730(7) 0.152(2) Uani d U . . 1 . .
H H26 1.047747 1.043346 0.380565 0.182 Uiso calc U . R 1 . .
C C27 0.8413(10) 0.9090(5) 0.3377(5) 0.147(2) Uani d U . . 1 . .
H H27 0.790806 0.960141 0.324928 0.177 Uiso calc U . R 1 . .
C C28 0.7557(8) 0.7859(4) 0.3192(4) 0.1209(18) Uani d U . . 1 . .
H H28 0.647434 0.75235 0.292173 0.145 Uiso calc U . R 1 . .
N N1 0.5426(3) 0.2515(2) 0.3717(2) 0.0582(7) Uani d . . . 1 . .
N N2 0.6981(3) 0.2441(2) 0.2288(2) 0.0614(7) Uani d . . . 1 . .
N N3 0.3987(3) 0.2408(2) 0.1392(2) 0.0612(7) Uani d . . . 1 . .
O O1 0.4503(3) 0.0712(2) 0.4068(2) 0.0721(7) Uani d . . . 1 . .
O O2 0.6756(3) 0.0619(2) 0.1646(2) 0.0758(7) Uani d . . . 1 . .
O O3 0.2174(3) 0.0542(2) 0.0446(2) 0.0697(7) Uani d . . . 1 . .
O O4 0.6031(4) 0.5278(3) 0.2795(3) 0.1084(12) Uani d . . . 1 . .
O O5 0.8075(4) 0.5134(3) 0.3436(5) 0.1522(19) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 . 2.024(3) ?
Co1 N2 . 2.057(3) ?
Co1 N3 . 2.062(3) ?
Co1 O5 . 2.085(3) ?
Co1 O4 . 2.150(3) ?
Co1 C22 . 2.437(4) ?
B1 C21 . 1.614(5) ?
B1 C10 . 1.631(5) ?
B1 C5 . 1.643(5) ?
B1 C15 . 1.646(5) ?
C1 C2 . 1.525(6) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 N1 . 1.491(5) ?
C2 C3 . 1.493(6) ?
C2 C4 . 1.521(5) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 O1 . 1.459(5) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 N1 . 1.285(4) ?
C5 O1 . 1.344(4) ?
C6 C7 . 1.508(7) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 N2 . 1.481(5) ?
C7 C8 . 1.493(8) ?
C7 C9 . 1.518(6) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 O2 . 1.453(5) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 N2 . 1.274(4) ?
C10 O2 . 1.360(4) ?
C11 C12 . 1.489(6) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 N3 . 1.486(4) ?
C12 C13 . 1.515(6) ?
C12 C14 . 1.516(5) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 O3 . 1.456(5) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 N3 . 1.279(4) ?
C15 O3 . 1.352(4) ?
C16 C21 . 1.379(5) ?
C16 C17 . 1.390(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.331(7) ?
C17 H17 . 0.95 ?
C18 C19 . 1.329(7) ?
C18 H18 . 0.95 ?
C19 C20 . 1.396(6) ?
C19 H19 . 0.95 ?
C20 C21 . 1.376(6) ?
C20 H20 . 0.95 ?
C22 O4 . 1.147(5) ?
C22 O5 . 1.244(6) ?
C22 C23 . 1.524(6) ?
C23 C24 . 1.358(8) ?
C23 C28 . 1.378(7) ?
C24 C25 . 1.392(8) ?
C24 H24 . 0.95 ?
C25 C26 . 1.365(10) ?
C25 H25 . 0.95 ?
C26 C27 . 1.328(10) ?
C26 H26 . 0.95 ?
C27 C28 . 1.375(7) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N2 . . 91.27(11) ?
N1 Co1 N3 . . 90.49(11) ?
N2 Co1 N3 . . 89.42(11) ?
N1 Co1 O5 . . 116.41(19) ?
N2 Co1 O5 . . 96.98(13) ?
N3 Co1 O5 . . 152.05(18) ?
N1 Co1 O4 . . 119.33(14) ?
N2 Co1 O4 . . 146.47(15) ?
N3 Co1 O4 . . 102.71(12) ?
O5 Co1 O4 . . 58.65(14) ?
N1 Co1 C22 . . 124.56(12) ?
N2 Co1 C22 . . 123.29(14) ?
N3 Co1 C22 . . 127.08(15) ?
O5 Co1 C22 . . 30.71(16) ?
O4 Co1 C22 . . 28.08(13) ?
C21 B1 C10 . . 119.2(3) ?
C21 B1 C5 . . 112.2(3) ?
C10 B1 C5 . . 104.7(3) ?
C21 B1 C15 . . 113.7(3) ?
C10 B1 C15 . . 101.8(3) ?
C5 B1 C15 . . 103.7(3) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 111.3(4) ?
N1 C2 C4 . . 100.8(3) ?
C3 C2 C4 . . 115.1(4) ?
N1 C2 C1 . . 106.6(3) ?
C3 C2 C1 . . 109.9(4) ?
C4 C2 C1 . . 112.4(4) ?
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 ?
O1 C4 C2 . . 104.8(3) ?
O1 C4 H4A . . 110.8 ?
C2 C4 H4A . . 110.8 ?
O1 C4 H4B . . 110.8 ?
C2 C4 H4B . . 110.8 ?
H4A C4 H4B . . 108.9 ?
N1 C5 O1 . . 114.5(3) ?
N1 C5 B1 . . 124.3(3) ?
O1 C5 B1 . . 121.2(3) ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N2 C7 C8 . . 108.2(4) ?
N2 C7 C6 . . 110.0(4) ?
C8 C7 C6 . . 111.9(5) ?
N2 C7 C9 . . 101.2(3) ?
C8 C7 C9 . . 111.6(4) ?
C6 C7 C9 . . 113.3(4) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C9 C7 . . 105.2(3) ?
O2 C9 H9A . . 110.7 ?
C7 C9 H9A . . 110.7 ?
O2 C9 H9B . . 110.7 ?
C7 C9 H9B . . 110.7 ?
H9A C9 H9B . . 108.8 ?
N2 C10 O2 . . 114.8(3) ?
N2 C10 B1 . . 122.9(3) ?
O2 C10 B1 . . 122.3(3) ?
C12 C11 H11A . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C12 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N3 C12 C11 . . 110.5(3) ?
N3 C12 C13 . . 107.6(3) ?
C11 C12 C13 . . 111.6(4) ?
N3 C12 C14 . . 101.7(3) ?
C11 C12 C14 . . 113.3(4) ?
C13 C12 C14 . . 111.6(4) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O3 C14 C12 . . 105.7(3) ?
O3 C14 H14A . . 110.6 ?
C12 C14 H14A . . 110.6 ?
O3 C14 H14B . . 110.6 ?
C12 C14 H14B . . 110.6 ?
H14A C14 H14B . . 108.7 ?
N3 C15 O3 . . 115.3(3) ?
N3 C15 B1 . . 123.6(3) ?
O3 C15 B1 . . 121.1(3) ?
C21 C16 C17 . . 122.6(4) ?
C21 C16 H16 . . 118.7 ?
C17 C16 H16 . . 118.7 ?
C18 C17 C16 . . 120.8(4) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C19 C18 C17 . . 119.2(4) ?
C19 C18 H18 . . 120.4 ?
C17 C18 H18 . . 120.4 ?
C18 C19 C20 . . 120.7(5) ?
C18 C19 H19 . . 119.7 ?
C20 C19 H19 . . 119.7 ?
C21 C20 C19 . . 122.6(5) ?
C21 C20 H20 . . 118.7 ?
C19 C20 H20 . . 118.7 ?
C20 C21 C16 . . 114.1(3) ?
C20 C21 B1 . . 125.8(3) ?
C16 C21 B1 . . 120.0(3) ?
O4 C22 O5 . . 120.4(4) ?
O4 C22 C23 . . 123.2(4) ?
O5 C22 C23 . . 116.5(5) ?
O4 C22 Co1 . . 61.9(2) ?
O5 C22 Co1 . . 58.8(2) ?
C23 C22 Co1 . . 172.6(3) ?
C24 C23 C28 . . 118.3(5) ?
C24 C23 C22 . . 121.9(5) ?
C28 C23 C22 . . 119.8(5) ?
C23 C24 C25 . . 121.7(7) ?
C23 C24 H24 . . 119.2 ?
C25 C24 H24 . . 119.2 ?
C26 C25 C24 . . 118.5(7) ?
C26 C25 H25 . . 120.7 ?
C24 C25 H25 . . 120.7 ?
C27 C26 C25 . . 120.0(6) ?
C27 C26 H26 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C26 C27 C28 . . 122.0(7) ?
C26 C27 H27 . . 119.0 ?
C28 C27 H27 . . 119.0 ?
C27 C28 C23 . . 119.4(7) ?
C27 C28 H28 . . 120.3 ?
C23 C28 H28 . . 120.3 ?
C5 N1 C2 . . 110.0(3) ?
C5 N1 Co1 . . 115.9(2) ?
C2 N1 Co1 . . 133.9(2) ?
C10 N2 C7 . . 110.1(3) ?
C10 N2 Co1 . . 117.0(2) ?
C7 N2 Co1 . . 132.8(2) ?
C15 N3 C12 . . 109.9(3) ?
C15 N3 Co1 . . 116.0(2) ?
C12 N3 Co1 . . 134.0(2) ?
C5 O1 C4 . . 107.2(3) ?
C10 O2 C9 . . 106.3(3) ?
C15 O3 C14 . . 106.6(3) ?
C22 O4 Co1 . . 90.0(3) ?
C22 O5 Co1 . . 90.4(3) ?

####################################################################### 
# 
# 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_Sad530Mo
_database_code_depnum_ccdc_archive 'CCDC 1845874'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H34 B Co N3 O5, 0.5(C5 H12)'
_chemical_formula_sum            'C27.5 H40 B Co N3 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         526.29

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1610(8)
_cell_length_b                   10.5368(9)
_cell_length_c                   13.7127(11)
_cell_angle_alpha                89.764(2)
_cell_angle_beta                 78.934(2)
_cell_angle_gamma                81.773(2)
_cell_volume                     1425.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.3117
_cell_measurement_theta_max      24.6064
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             554

_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS (Spek A. L., 2015) was used fo an rabsorption correction and scalling of
observed data
;
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
Crystal suitable for X-ray structure determination was selected under the
polarizing microscope, covered with Paratone oil and mounted omn a goniometer
head using Mitegen cryoloop. Experiment was performed at the low temperature.
QUINN strategy was used to calculate optimal data collection strategy. Data
were collected till resolution of 0.71 Α and were truncated with XPREP till
actual observed resolution.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       
'ω and φ scans, narrow frame width, shutterless'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            50287
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non----hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least----squares cycles on difference Fourier maps.

All non--hydrogen atoms were refined in full--matrix anisotropic approximation.
All hydrogen atoms were placed in the structure
factor calculation at idealized positions and were allowed to ride on
the neighboring atoms with relative isotropic displacement coefficients.
SQUEEZE was used to treat diffused electron density in the voids. 
The results were in a good accord with one pentane solvent molecule per
cell. The brutto formula was modified to reflect those findings.

Final results were tested with CHECKCIF routine and all A--warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             5032
_reflns_number_gt                4061
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1518
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_restrained_S_all      0.769
_refine_ls_number_reflns         5032
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1220P)²+3.1022P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.524
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 Suite (Bruker AXS Inc. , 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.51308(4) 0.68110(4) 0.76185(3) 0.02603(16) Uani d . . . 1 . .
B B1 0.6931(3) 0.7574(3) 0.5623(2) 0.0220(7) Uani d . . . 1 . .
C C1 0.2594(4) 0.5757(5) 0.6195(3) 0.0568(11) Uani d . . . 1 . .
H H1A 0.325784 0.499623 0.597022 0.085 Uiso calc U . R 1 . .
H H1B 0.182414 0.577435 0.585821 0.085 Uiso calc U . R 1 . .
H H1C 0.22752 0.572752 0.691516 0.085 Uiso calc U . R 1 . .
C C2 0.3246(3) 0.6944(3) 0.5953(2) 0.0306(7) Uani d . . . 1 . .
C C3 0.2354(4) 0.8117(5) 0.6415(4) 0.0665(13) Uani d . . . 1 . .
H H3A 0.218402 0.80479 0.713969 0.1 Uiso calc U . R 1 . .
H H3B 0.149166 0.82034 0.618331 0.1 Uiso calc U . R 1 . .
H H3C 0.279879 0.887186 0.622551 0.1 Uiso calc U . R 1 . .
C C4 0.3665(4) 0.7018(5) 0.4825(3) 0.0496(10) Uani d . . . 1 . .
H H4A 0.370984 0.61703 0.45021 0.06 Uiso calc U . R 1 . .
H H4B 0.301545 0.764814 0.455527 0.06 Uiso calc U . R 1 . .
C C5 0.5443(3) 0.7234(3) 0.5527(2) 0.0252(6) Uani d . . . 1 . .
C C6 0.4127(4) 1.0146(4) 0.8447(3) 0.0486(10) Uani d . . . 1 . .
H H6A 0.352656 1.017229 0.796421 0.073 Uiso calc U . R 1 . .
H H6B 0.401556 1.09914 0.877212 0.073 Uiso calc U . R 1 . .
H H6C 0.389495 0.950657 0.894751 0.073 Uiso calc U . R 1 . .
C C7 0.5587(4) 0.9786(3) 0.7915(2) 0.0339(8) Uani d . . . 1 . .
C C8 0.6558(5) 0.9641(4) 0.8638(3) 0.0524(10) Uani d . . . 1 . .
H H8A 0.632843 0.896752 0.910861 0.079 Uiso calc U . R 1 . .
H H8B 0.648456 1.045436 0.900278 0.079 Uiso calc U . R 1 . .
H H8C 0.74885 0.94081 0.826927 0.079 Uiso calc U . R 1 . .
C C9 0.6016(4) 1.0728(3) 0.7105(3) 0.0407(9) Uani d . . . 1 . .
H H9A 0.521457 1.124136 0.691244 0.049 Uiso calc U . R 1 . .
H H9B 0.65779 1.131719 0.733265 0.049 Uiso calc U . R 1 . .
C C10 0.6478(3) 0.8724(3) 0.6464(2) 0.0237(6) Uani d . . . 1 . .
C C11 0.7566(4) 0.3924(4) 0.7936(3) 0.0516(11) Uani d . . . 1 . .
H H11A 0.691353 0.422255 0.8543 0.077 Uiso calc U . R 1 . .
H H11B 0.831413 0.332902 0.811002 0.077 Uiso calc U . R 1 . .
H H11C 0.711399 0.348523 0.749519 0.077 Uiso calc U . R 1 . .
C C12 0.8116(3) 0.5065(3) 0.7412(3) 0.0332(7) Uani d . . . 1 . .
C C13 0.8740(4) 0.5830(4) 0.8102(3) 0.0533(11) Uani d . . . 1 . .
H H13A 0.916656 0.650815 0.772979 0.08 Uiso calc U . R 1 . .
H H13B 0.942496 0.525635 0.837073 0.08 Uiso calc U . R 1 . .
H H13C 0.803019 0.62152 0.865028 0.08 Uiso calc U . R 1 . .
C C14 0.9106(3) 0.4689(3) 0.6441(3) 0.0355(8) Uani d . . . 1 . .
H H14A 1.00526 0.455465 0.65457 0.043 Uiso calc U . R 1 . .
H H14B 0.891367 0.389514 0.614656 0.043 Uiso calc U . R 1 . .
C C15 0.7618(3) 0.6376(3) 0.6196(2) 0.0228(6) Uani d . . . 1 . .
C C16 0.7948(3) 0.7963(3) 0.4651(2) 0.0239(6) Uani d . . . 1 . .
C C17 0.9119(3) 0.8434(3) 0.4789(2) 0.0286(7) Uani d . . . 1 . .
H H17 0.927801 0.849351 0.54464 0.034 Uiso calc U . R 1 . .
C C18 1.0058(3) 0.8818(3) 0.4019(3) 0.0334(8) Uani d . . . 1 . .
H H18 1.083543 0.913872 0.414936 0.04 Uiso calc U . R 1 . .
C C19 0.9851(3) 0.8729(3) 0.3057(3) 0.0359(8) Uani d . . . 1 . .
H H19 1.048091 0.899797 0.251995 0.043 Uiso calc U . R 1 . .
C C20 0.8726(4) 0.8246(3) 0.2883(3) 0.0367(8) Uani d . . . 1 . .
H H20 0.859197 0.817056 0.221999 0.044 Uiso calc U . R 1 . .
C C21 0.7783(3) 0.7868(3) 0.3663(2) 0.0301(7) Uani d . . . 1 . .
H H21 0.70136 0.754014 0.352363 0.036 Uiso calc U . R 1 . .
C C22 0.4337(4) 0.5211(4) 0.7875(3) 0.0402(8) Uani d . . . 1 . .
C C23 0.3111(5) 0.5218(5) 0.8690(3) 0.0592(11) Uani d . . . 1 . .
H H23A 0.339641 0.52892 0.933627 0.071 Uiso calc U . R 1 . .
H H23B 0.24627 0.599625 0.86275 0.071 Uiso calc U . R 1 . .
C C24 0.2379(6) 0.4077(6) 0.8714(4) 0.0771(15) Uani d . . . 1 . .
H H24A 0.203035 0.402554 0.809863 0.116 Uiso calc U . R 1 . .
H H24B 0.162196 0.416327 0.928398 0.116 Uiso calc U . R 1 . .
H H24C 0.300511 0.329474 0.877448 0.116 Uiso calc U . R 1 . .
C C25 0.5118(4) 0.6850(4) 0.8896(3) 0.0430(9) Uani d . . . 1 . .
N N1 0.4594(2) 0.6894(2) 0.62601(18) 0.0259(6) Uani d . . . 1 . .
N N2 0.5764(3) 0.8576(2) 0.73249(18) 0.0251(6) Uani d . . . 1 . .
N N3 0.7071(2) 0.5975(2) 0.70373(18) 0.0249(5) Uani d . . . 1 . .
O O1 0.4996(2) 0.7423(2) 0.46691(16) 0.0368(6) Uani d . . . 1 . .
O O2 0.6797(2) 0.9915(2) 0.62776(16) 0.0315(5) Uani d . . . 1 . .
O O3 0.8874(2) 0.5777(2) 0.58093(16) 0.0304(5) Uani d . . . 1 . .
O O4 0.4805(3) 0.4254(3) 0.7375(3) 0.0640(8) Uani d . . . 1 . .
O O5 0.5122(4) 0.6861(3) 0.9739(2) 0.0717(10) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 C25 . 1.751(4) ?
Co1 C22 . 1.973(4) ?
Co1 N1 . 2.037(3) ?
Co1 N3 . 2.050(2) ?
Co1 N2 . 2.066(3) ?
B1 C16 . 1.612(4) ?
B1 C15 . 1.627(4) ?
B1 C10 . 1.630(4) ?
B1 C5 . 1.633(4) ?
C1 C2 . 1.505(5) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.488(5) ?
C2 N1 . 1.502(4) ?
C2 C4 . 1.527(5) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 O1 . 1.454(4) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 N1 . 1.279(4) ?
C5 O1 . 1.344(4) ?
C6 C7 . 1.517(5) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 N2 . 1.484(4) ?
C7 C8 . 1.521(5) ?
C7 C9 . 1.529(5) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 O2 . 1.455(4) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 N2 . 1.283(4) ?
C10 O2 . 1.352(4) ?
C11 C12 . 1.519(5) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 N3 . 1.491(4) ?
C12 C14 . 1.522(5) ?
C12 C13 . 1.527(5) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 O3 . 1.453(4) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 N3 . 1.279(4) ?
C15 O3 . 1.350(4) ?
C16 C17 . 1.399(4) ?
C16 C21 . 1.402(4) ?
C17 C18 . 1.381(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.380(5) ?
C18 H18 . 0.95 ?
C19 C20 . 1.377(5) ?
C19 H19 . 0.95 ?
C20 C21 . 1.390(5) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 O4 . 1.207(5) ?
C22 C23 . 1.505(6) ?
C23 C24 . 1.499(6) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 O5 . 1.156(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C25 Co1 C22 . . 85.49(17) ?
C25 Co1 N1 . . 164.44(15) ?
C22 Co1 N1 . . 89.67(13) ?
C25 Co1 N3 . . 102.66(15) ?
C22 Co1 N3 . . 97.08(13) ?
N1 Co1 N3 . . 92.59(10) ?
C25 Co1 N2 . . 96.44(14) ?
C22 Co1 N2 . . 173.96(13) ?
N1 Co1 N2 . . 86.99(10) ?
N3 Co1 N2 . . 88.10(10) ?
C16 B1 C15 . . 112.5(2) ?
C16 B1 C10 . . 112.9(2) ?
C15 B1 C10 . . 104.4(2) ?
C16 B1 C5 . . 119.9(3) ?
C15 B1 C5 . . 105.6(2) ?
C10 B1 C5 . . 99.8(2) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C3 C2 N1 . . 108.1(3) ?
C3 C2 C1 . . 111.7(4) ?
N1 C2 C1 . . 113.7(3) ?
C3 C2 C4 . . 113.1(3) ?
N1 C2 C4 . . 100.9(2) ?
C1 C2 C4 . . 108.9(3) ?
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 ?
O1 C4 C2 . . 104.6(3) ?
O1 C4 H4A . . 110.8 ?
C2 C4 H4A . . 110.8 ?
O1 C4 H4B . . 110.8 ?
C2 C4 H4B . . 110.8 ?
H4A C4 H4B . . 108.9 ?
N1 C5 O1 . . 116.0(3) ?
N1 C5 B1 . . 123.5(3) ?
O1 C5 B1 . . 120.2(3) ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N2 C7 C6 . . 111.1(3) ?
N2 C7 C8 . . 109.1(3) ?
C6 C7 C8 . . 111.8(3) ?
N2 C7 C9 . . 101.3(3) ?
C6 C7 C9 . . 112.6(3) ?
C8 C7 C9 . . 110.5(3) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C9 C7 . . 104.3(3) ?
O2 C9 H9A . . 110.9 ?
C7 C9 H9A . . 110.9 ?
O2 C9 H9B . . 110.9 ?
C7 C9 H9B . . 110.9 ?
H9A C9 H9B . . 108.9 ?
N2 C10 O2 . . 115.8(3) ?
N2 C10 B1 . . 122.7(3) ?
O2 C10 B1 . . 121.4(2) ?
C12 C11 H11A . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C12 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N3 C12 C11 . . 113.7(3) ?
N3 C12 C14 . . 100.1(2) ?
C11 C12 C14 . . 112.9(3) ?
N3 C12 C13 . . 107.3(3) ?
C11 C12 C13 . . 111.0(3) ?
C14 C12 C13 . . 111.4(3) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O3 C14 C12 . . 103.8(2) ?
O3 C14 H14A . . 111.0 ?
C12 C14 H14A . . 111.0 ?
O3 C14 H14B . . 111.0 ?
C12 C14 H14B . . 111.0 ?
H14A C14 H14B . . 109.0 ?
N3 C15 O3 . . 115.5(3) ?
N3 C15 B1 . . 124.4(3) ?
O3 C15 B1 . . 120.0(2) ?
C17 C16 C21 . . 115.8(3) ?
C17 C16 B1 . . 117.9(3) ?
C21 C16 B1 . . 126.4(3) ?
C18 C17 C16 . . 123.4(3) ?
C18 C17 H17 . . 118.3 ?
C16 C17 H17 . . 118.3 ?
C19 C18 C17 . . 119.2(3) ?
C19 C18 H18 . . 120.4 ?
C17 C18 H18 . . 120.4 ?
C20 C19 C18 . . 119.5(3) ?
C20 C19 H19 . . 120.2 ?
C18 C19 H19 . . 120.2 ?
C19 C20 C21 . . 121.0(3) ?
C19 C20 H20 . . 119.5 ?
C21 C20 H20 . . 119.5 ?
C20 C21 C16 . . 121.2(3) ?
C20 C21 H21 . . 119.4 ?
C16 C21 H21 . . 119.4 ?
O4 C22 C23 . . 120.6(4) ?
O4 C22 Co1 . . 120.8(3) ?
C23 C22 Co1 . . 118.6(3) ?
C24 C23 C22 . . 116.2(4) ?
C24 C23 H23A . . 108.2 ?
C22 C23 H23A . . 108.2 ?
C24 C23 H23B . . 108.2 ?
C22 C23 H23B . . 108.2 ?
H23A C23 H23B . . 107.4 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
O5 C25 Co1 . . 179.1(4) ?
C5 N1 C2 . . 108.5(2) ?
C5 N1 Co1 . . 117.7(2) ?
C2 N1 Co1 . . 132.02(19) ?
C10 N2 C7 . . 108.7(3) ?
C10 N2 Co1 . . 117.6(2) ?
C7 N2 Co1 . . 133.7(2) ?
C15 N3 C12 . . 108.2(2) ?
C15 N3 Co1 . . 116.6(2) ?
C12 N3 Co1 . . 134.9(2) ?
C5 O1 C4 . . 106.5(2) ?
C10 O2 C9 . . 105.9(2) ?
C15 O3 C14 . . 105.5(2) ?




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1845870'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H40 B Co N3 O3 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         528.43

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3663(6)
_cell_length_b                   14.2328(7)
_cell_length_c                   42.322(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.9040(10)
_cell_angle_gamma                90
_cell_volume                     7448.0(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9414
_cell_measurement_theta_min      2.1818
_cell_measurement_theta_max      26.7067
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248

_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 5cm till resolution of 0.68
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 20 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'X-ray tuve'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            78898
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_theta_min         0.96
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_full        28.68
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       57

_refine_special_details          
;
The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All H-atoms were found objectively on a difference Fourier map
and were refined  with relative isotropic displacement coefficients.

Significant electron density was found in large voids accessible for solvents.
It was not possible to model solvent molecules there therefore
SQUEEZE [A.L.Spek,J.Appl.Cryst. 2003, 36, 7-13] was applied to treat
electron density of disordered and diffused solvents. 
727 e/cell  were observed in the voiuds. It was not possible to assign
 those electron density to undoubted solvent as both toluene and pentane
were used for synthesis a crystallization. No change of
final formula has been made. 

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             19203
_reflns_number_gt                11976
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_gt          0.2587
_refine_ls_wR_factor_ref         0.2939
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_number_reflns         19203
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         2.884
_refine_diff_density_min         -2.020
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 1.01658(3) 0.27722(3) 0.69029(2) 0.01906(13) Uani d . . . 1 . .
Co Co2 0.40473(4) 0.77783(3) 0.61196(2) 0.02650(15) Uani d . . . 1 . .
Si Si1 1.22237(8) 0.27829(7) 0.74315(3) 0.0256(2) Uani d . . . 1 . .
Si Si2 0.13702(12) 0.77285(13) 0.58810(4) 0.0689(5) Uani d . . . 1 . .
B B1 0.7818(3) 0.2775(3) 0.66515(9) 0.0202(7) Uani d . . . 1 . .
B B2 0.6186(3) 0.7777(3) 0.65055(10) 0.0220(7) Uani d . . . 1 . .
C C1 0.9549(3) 0.0591(3) 0.74299(9) 0.0355(9) Uani d . . . 1 . .
H H1A 1.0307 0.078 0.7456 0.053 Uiso calc U . R 1 . .
H H1B 0.9471 -0.0071 0.749 0.053 Uiso calc U . R 1 . .
H H1C 0.9097 0.0981 0.7566 0.053 Uiso calc U . R 1 . .
C C2 0.9196(3) 0.0718(2) 0.70884(8) 0.0218(7) Uani d . . . 1 . .
C C3 0.9996(3) 0.0260(2) 0.68634(10) 0.0367(9) Uani d . . . 1 . .
H H3A 0.9671 0.0226 0.6651 0.055 Uiso calc U . R 1 . .
H H3B 1.0168 -0.0376 0.6938 0.055 Uiso calc U . R 1 . .
H H3C 1.0659 0.0635 0.6857 0.055 Uiso calc U . R 1 . .
C C4 0.8042(3) 0.0353(2) 0.70266(9) 0.0296(8) Uani d . . . 1 . .
H H4A 0.8056 -0.0244 0.6907 0.035 Uiso calc U . R 1 . .
H H4B 0.7665 0.0248 0.7228 0.035 Uiso calc U . R 1 . .
C C5 0.8162(2) 0.1857(2) 0.68538(7) 0.0194(6) Uani d . . . 1 . .
C C6 1.1006(4) 0.3641(4) 0.61151(11) 0.0516(12) Uani d . . . 1 . .
H H6A 1.0521 0.4182 0.6135 0.077 Uiso calc U . R 1 . .
H H6B 1.1372 0.3672 0.5912 0.077 Uiso calc U . R 1 . .
H H6C 1.1546 0.3652 0.6287 0.077 Uiso calc U . R 1 . .
C C7 1.0357(3) 0.2744(3) 0.61325(9) 0.0308(8) Uani d . . . 1 . .
C C8 1.1084(4) 0.1879(4) 0.61261(11) 0.0491(11) Uani d . . . 1 . .
H H8A 1.1654 0.1939 0.6289 0.074 Uiso calc U . R 1 . .
H H8B 1.1414 0.1824 0.5918 0.074 Uiso calc U . R 1 . .
H H8C 1.0652 0.1316 0.6168 0.074 Uiso calc U . R 1 . .
C C9 0.9443(3) 0.2698(3) 0.58830(10) 0.0406(10) Uani d . . . 1 . .
H H9A 0.9494 0.323 0.5734 0.049 Uiso calc U . R 1 . .
H H9B 0.948 0.2103 0.5762 0.049 Uiso calc U . R 1 . .
C C10 0.8714(3) 0.2760(2) 0.63666(8) 0.0220(7) Uani d . . . 1 . .
C C11 1.0025(3) 0.5270(3) 0.68489(10) 0.0395(10) Uani d . . . 1 . .
H H11A 1.0699 0.491 0.6866 0.059 Uiso calc U . R 1 . .
H H11B 1.0165 0.5926 0.6906 0.059 Uiso calc U . R 1 . .
H H11C 0.9744 0.5239 0.6631 0.059 Uiso calc U . R 1 . .
C C12 0.9204(3) 0.4859(2) 0.70699(8) 0.0251(7) Uani d . . . 1 . .
C C13 0.9570(3) 0.4981(3) 0.74160(9) 0.0358(9) Uani d . . . 1 . .
H H13A 0.9124 0.4586 0.7552 0.054 Uiso calc U . R 1 . .
H H13B 0.949 0.5641 0.7478 0.054 Uiso calc U . R 1 . .
H H13C 1.033 0.4795 0.7439 0.054 Uiso calc U . R 1 . .
C C14 0.8058(3) 0.5218(2) 0.70141(9) 0.0303(8) Uani d . . . 1 . .
H H14A 0.769 0.5324 0.7217 0.036 Uiso calc U . R 1 . .
H H14B 0.8062 0.5814 0.6893 0.036 Uiso calc U . R 1 . .
C C15 0.8174(2) 0.3716(2) 0.68459(8) 0.0218(7) Uani d . . . 1 . .
C C16 1.1740(3) 0.2772(3) 0.70170(10) 0.0390(10) Uani d . . . 1 . .
H H16A 1.2059 0.2211 0.6917 0.047 Uiso calc U . R 1 . .
H H16B 1.2062 0.3327 0.6913 0.047 Uiso calc U . R 1 . .
C C17 1.3059(5) 0.1718(5) 0.75140(17) 0.0870(9) Uani d . . . 1 . .
H H17A 1.2609 0.1155 0.7491 0.13 Uiso calc U . R 1 . .
H H17B 1.3354 0.175 0.773 0.13 Uiso calc U . R 1 . .
H H17C 1.3655 0.1689 0.7364 0.13 Uiso calc U . R 1 . .
C C18 1.3067(5) 0.3856(5) 0.75092(16) 0.0870(9) Uani d . . . 1 . .
H H18A 1.3672 0.387 0.7362 0.13 Uiso calc U . R 1 . .
H H18B 1.3348 0.384 0.7727 0.13 Uiso calc U . R 1 . .
H H18C 1.2622 0.4419 0.7479 0.13 Uiso calc U . R 1 . .
C C19 1.1107(5) 0.2794(5) 0.77285(18) 0.0870(9) Uani d . . . 1 . .
H H19A 1.0729 0.3399 0.7719 0.13 Uiso calc U . R 1 . .
H H19B 1.1414 0.2702 0.7941 0.13 Uiso calc U . R 1 . .
H H19C 1.0594 0.2286 0.768 0.13 Uiso calc U . R 1 . .
C C20 0.6551(3) 0.2784(2) 0.65645(9) 0.0227(7) Uani d . . . 1 . .
C C21 0.6105(3) 0.2797(3) 0.62596(10) 0.0356(9) Uani d . . . 1 . .
H H21 0.6569 0.2804 0.6083 0.043 Uiso calc U . R 1 . .
C C22 0.4978(4) 0.2799(3) 0.62116(12) 0.0494(12) Uani d . . . 1 . .
H H22 0.4695 0.2807 0.6002 0.059 Uiso calc U . R 1 . .
C C23 0.4288(3) 0.2788(3) 0.64543(12) 0.0428(11) Uani d . . . 1 . .
H H23 0.3529 0.2787 0.6416 0.051 Uiso calc U . R 1 . .
C C24 0.4696(3) 0.2778(3) 0.67562(11) 0.0361(9) Uani d . . . 1 . .
H H24 0.4219 0.2778 0.693 0.043 Uiso calc U . R 1 . .
C C25 0.5809(3) 0.2768(3) 0.68092(10) 0.0321(8) Uani d . . . 1 . .
H H25 0.6074 0.2749 0.7021 0.039 Uiso calc U . R 1 . .
C C26 0.3923(4) 0.5257(3) 0.61630(11) 0.0570(14) Uani d . . . 1 . .
H H26A 0.345 0.5653 0.6031 0.085 Uiso calc U . R 1 . .
H H26B 0.3572 0.4649 0.6198 0.085 Uiso calc U . R 1 . .
H H26C 0.4611 0.5159 0.6056 0.085 Uiso calc U . R 1 . .
C C27 0.4132(3) 0.5739(2) 0.64799(9) 0.0299(8) Uani d . . . 1 . .
C C28 0.3116(4) 0.5711(4) 0.66775(13) 0.0573(13) Uani d . . . 1 . .
H H28A 0.3229 0.6088 0.6869 0.086 Uiso calc U . R 1 . .
H H28B 0.2959 0.506 0.6736 0.086 Uiso calc U . R 1 . .
H H28C 0.2507 0.5967 0.6554 0.086 Uiso calc U . R 1 . .
C C29 0.5103(3) 0.5319(3) 0.66601(11) 0.0395(10) Uani d . . . 1 . .
H H29A 0.4881 0.5075 0.6868 0.047 Uiso calc U . R 1 . .
H H29B 0.5428 0.48 0.6538 0.047 Uiso calc U . R 1 . .
C C30 0.5433(3) 0.6847(2) 0.65498(8) 0.0234(7) Uani d . . . 1 . .
C C31 0.3940(4) 1.0261(3) 0.61652(10) 0.0492(12) Uani d . . . 1 . .
H H31A 0.4623 1.0273 0.6051 0.074 Uiso calc U . R 1 . .
H H31B 0.3674 1.0905 0.6192 0.074 Uiso calc U . R 1 . .
H H31C 0.3405 0.9893 0.6045 0.074 Uiso calc U . R 1 . .
C C32 0.4121(3) 0.9823(2) 0.64826(9) 0.0295(8) Uani d . . . 1 . .
C C33 0.3092(4) 0.9844(4) 0.66772(14) 0.0635(15) Uani d . . . 1 . .
H H33A 0.2499 0.9551 0.6556 0.095 Uiso calc U . R 1 . .
H H33B 0.2904 1.0497 0.6725 0.095 Uiso calc U . R 1 . .
H H33C 0.3212 0.9498 0.6875 0.095 Uiso calc U . R 1 . .
C C34 0.5081(3) 1.0226(3) 0.66692(11) 0.0404(10) Uani d . . . 1 . .
H H34A 0.5403 1.0762 0.6555 0.049 Uiso calc U . R 1 . .
H H34B 0.4852 1.0443 0.688 0.049 Uiso calc U . R 1 . .
C C35 0.5426(3) 0.8709(2) 0.65525(8) 0.0215(7) Uani d . . . 1 . .
C C36 0.5576(4) 0.8679(4) 0.54288(12) 0.0655(15) Uani d . . . 1 . .
H H36A 0.4786 0.8668 0.5408 0.098 Uiso calc U . R 1 . .
H H36B 0.5894 0.8714 0.5218 0.098 Uiso calc U . R 1 . .
H H36C 0.58 0.9229 0.5553 0.098 Uiso calc U . R 1 . .
C C37 0.5962(3) 0.7790(3) 0.55943(9) 0.0370(9) Uani d . . . 1 . .
C C38 0.5566(5) 0.6911(4) 0.54264(12) 0.0616(14) Uani d . . . 1 . .
H H38A 0.5874 0.6356 0.5531 0.092 Uiso calc U . R 1 . .
H H38B 0.5792 0.6927 0.5206 0.092 Uiso calc U . R 1 . .
H H38C 0.4775 0.6883 0.5434 0.092 Uiso calc U . R 1 . .
C C39 0.7197(4) 0.7791(4) 0.56464(11) 0.0510(12) Uani d . . . 1 . .
H H39A 0.7525 0.7229 0.5549 0.061 Uiso calc U . R 1 . .
H H39B 0.7523 0.8359 0.5553 0.061 Uiso calc U . R 1 . .
C C40 0.6375(3) 0.7785(2) 0.61229(9) 0.0258(7) Uani d . . . 1 . .
C C41 0.2814(3) 0.7794(3) 0.57977(10) 0.0431(10) Uani d . . . 1 . .
H H41A 0.2909 0.8378 0.5674 0.052 Uiso calc U . R 1 . .
H H41B 0.296 0.7269 0.5651 0.052 Uiso calc U . R 1 . .
C C42 0.0922(5) 0.8761(5) 0.61387(16) 0.0870(9) Uani d . . . 1 . .
H H42A 0.0908 0.9337 0.6012 0.13 Uiso calc U . R 1 . .
H H42B 0.1432 0.8837 0.6317 0.13 Uiso calc U . R 1 . .
H H42C 0.0197 0.8636 0.6219 0.13 Uiso calc U . R 1 . .
C C43 0.0519(5) 0.7801(5) 0.55144(18) 0.0870(9) Uani d . . . 1 . .
H H43A 0.0496 0.8453 0.544 0.13 Uiso calc U . R 1 . .
H H43B -0.0216 0.7587 0.556 0.13 Uiso calc U . R 1 . .
H H43C 0.083 0.7401 0.5351 0.13 Uiso calc U . R 1 . .
C C44 0.0906(5) 0.6676(5) 0.60950(16) 0.0870(9) Uani d . . . 1 . .
H H44A 0.1196 0.6112 0.5994 0.13 Uiso calc U . R 1 . .
H H44B 0.0114 0.6653 0.6089 0.13 Uiso calc U . R 1 . .
H H44C 0.1163 0.6705 0.6315 0.13 Uiso calc U . R 1 . .
C C45 0.7198(3) 0.7785(2) 0.67488(9) 0.0236(7) Uani d . . . 1 . .
C C46 0.6979(3) 0.7785(2) 0.70706(9) 0.0289(8) Uani d . . . 1 . .
H H46 0.6247 0.7787 0.7135 0.035 Uiso calc U . R 1 . .
C C47 0.7791(3) 0.7782(3) 0.73012(10) 0.0347(9) Uani d . . . 1 . .
H H47 0.7607 0.7782 0.7518 0.042 Uiso calc U . R 1 . .
C C48 0.8870(3) 0.7781(3) 0.72159(10) 0.0354(9) Uani d . . . 1 . .
H H48 0.9429 0.7776 0.7373 0.042 Uiso calc U . R 1 . .
C C49 0.9115(3) 0.7786(2) 0.68977(10) 0.0331(9) Uani d . . . 1 . .
H H49 0.985 0.7792 0.6836 0.04 Uiso calc U . R 1 . .
C C50 0.8296(3) 0.7784(2) 0.66664(9) 0.0277(7) Uani d . . . 1 . .
H H50 0.8483 0.7782 0.645 0.033 Uiso calc U . R 1 . .
N N1 0.9080(2) 0.17338(19) 0.70012(7) 0.0227(6) Uani d . . . 1 . .
N N2 0.9738(2) 0.2747(2) 0.64302(7) 0.0236(6) Uani d . . . 1 . .
N N3 0.9095(2) 0.38460(19) 0.69894(7) 0.0221(6) Uani d . . . 1 . .
N N4 0.4476(2) 0.6729(2) 0.64271(7) 0.0278(6) Uani d . . . 1 . .
N N5 0.4475(2) 0.88326(19) 0.64325(7) 0.0239(6) Uani d . . . 1 . .
N N6 0.5574(3) 0.7782(2) 0.59248(7) 0.0311(7) Uani d . . . 1 . .
O O1 0.75097(18) 0.10890(16) 0.68422(6) 0.0267(5) Uani d . . . 1 . .
O O2 0.8444(2) 0.27474(18) 0.60575(6) 0.0310(6) Uani d . . . 1 . .
O O3 0.75233(17) 0.44706(16) 0.68321(6) 0.0263(5) Uani d . . . 1 . .
O O4 0.58675(19) 0.60925(16) 0.66985(6) 0.0309(6) Uani d . . . 1 . .
O O5 0.58536(19) 0.94598(16) 0.66993(6) 0.0304(6) Uani d . . . 1 . .
O O6 0.7366(2) 0.77803(19) 0.59905(7) 0.0362(6) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 C16 . 1.999(4) ?
Co1 N1 . 2.044(3) ?
Co1 N2 . 2.062(3) ?
Co1 N3 . 2.059(3) ?
Co2 C41 . 2.029(4) ?
Co2 N4 . 2.046(3) ?
Co2 N5 . 2.065(3) ?
Co2 N6 . 2.072(3) ?
Si1 C16 . 1.844(4) ?
Si1 C19 . 1.882(7) ?
Si1 C17 . 1.864(7) ?
Si1 C18 . 1.876(7) ?
Si2 C44 . 1.846(7) ?
Si2 C41 . 1.828(5) ?
Si2 C43 . 1.864(7) ?
Si2 C42 . 1.917(7) ?
B1 C5 . 1.615(5) ?
B1 C20 . 1.605(5) ?
B1 C15 . 1.629(5) ?
B1 C10 . 1.650(5) ?
B2 C45 . 1.608(5) ?
B2 C30 . 1.631(5) ?
B2 C35 . 1.639(5) ?
B2 C40 . 1.640(5) ?
C1 C2 . 1.514(5) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 N1 . 1.499(4) ?
C2 C4 . 1.537(4) ?
C2 C3 . 1.529(5) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 O1 . 1.457(4) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 N1 . 1.299(4) ?
C5 O1 . 1.358(4) ?
C6 C7 . 1.510(6) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 N2 . 1.485(4) ?
C7 C9 . 1.536(6) ?
C7 C8 . 1.526(6) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 O2 . 1.451(5) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 N2 . 1.291(4) ?
C10 O2 . 1.345(4) ?
C11 C12 . 1.509(5) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 N3 . 1.488(4) ?
C12 C14 . 1.521(4) ?
C12 C13 . 1.536(5) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 O3 . 1.465(4) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 N3 . 1.295(4) ?
C15 O3 . 1.343(4) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.395(5) ?
C20 C25 . 1.395(5) ?
C21 C22 . 1.406(5) ?
C21 H21 . 0.95 ?
C22 C23 . 1.346(7) ?
C22 H22 . 0.95 ?
C23 C24 . 1.366(6) ?
C23 H23 . 0.95 ?
C24 C25 . 1.391(5) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C27 . 1.525(6) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 N4 . 1.489(4) ?
C27 C29 . 1.533(5) ?
C27 C28 . 1.520(5) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 O4 . 1.459(4) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 N4 . 1.296(4) ?
C30 O4 . 1.352(4) ?
C31 C32 . 1.495(5) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 N5 . 1.492(4) ?
C32 C34 . 1.527(5) ?
C32 C33 . 1.527(6) ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 O5 . 1.454(4) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 N5 . 1.286(4) ?
C35 O5 . 1.340(4) ?
C36 C37 . 1.519(6) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 N6 . 1.486(5) ?
C37 C39 . 1.540(6) ?
C37 C38 . 1.516(6) ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 O6 . 1.468(5) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
C40 N6 . 1.287(5) ?
C40 O6 . 1.355(4) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 C46 . 1.393(5) ?
C45 C50 . 1.407(5) ?
C46 C47 . 1.389(5) ?
C46 H46 . 0.95 ?
C47 C48 . 1.388(6) ?
C47 H47 . 0.95 ?
C48 C49 . 1.385(6) ?
C48 H48 . 0.95 ?
C49 C50 . 1.398(5) ?
C49 H49 . 0.95 ?
C50 H50 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C16 Co1 N1 . . 126.26(15) ?
C16 Co1 N2 . . 117.95(14) ?
N1 Co1 N2 . . 91.46(11) ?
C16 Co1 N3 . . 125.72(15) ?
N1 Co1 N3 . . 94.25(11) ?
N2 Co1 N3 . . 91.71(11) ?
C41 Co2 N4 . . 128.30(15) ?
C41 Co2 N5 . . 127.20(16) ?
N4 Co2 N5 . . 93.53(12) ?
C41 Co2 N6 . . 114.39(16) ?
N4 Co2 N6 . . 91.53(12) ?
N5 Co2 N6 . . 91.57(12) ?
C16 Si1 C19 . . 113.9(3) ?
C16 Si1 C17 . . 110.0(3) ?
C19 Si1 C17 . . 107.0(3) ?
C16 Si1 C18 . . 110.1(3) ?
C19 Si1 C18 . . 106.7(3) ?
C17 Si1 C18 . . 108.9(3) ?
C44 Si2 C41 . . 116.6(3) ?
C44 Si2 C43 . . 106.1(3) ?
C41 Si2 C43 . . 112.1(3) ?
C44 Si2 C42 . . 104.4(4) ?
C41 Si2 C42 . . 111.3(3) ?
C43 Si2 C42 . . 105.5(3) ?
C5 B1 C20 . . 112.1(3) ?
C5 B1 C15 . . 109.3(3) ?
C20 B1 C15 . . 111.3(3) ?
C5 B1 C10 . . 101.7(3) ?
C20 B1 C10 . . 119.8(3) ?
C15 B1 C10 . . 101.5(3) ?
C45 B2 C30 . . 111.8(3) ?
C45 B2 C35 . . 111.0(3) ?
C30 B2 C35 . . 108.3(3) ?
C45 B2 C40 . . 120.7(3) ?
C30 B2 C40 . . 102.1(3) ?
C35 B2 C40 . . 101.9(3) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C1 . . 112.1(3) ?
N1 C2 C4 . . 101.5(2) ?
C1 C2 C4 . . 112.0(3) ?
N1 C2 C3 . . 108.6(3) ?
C1 C2 C3 . . 111.4(3) ?
C4 C2 C3 . . 110.9(3) ?
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 ?
O1 C4 C2 . . 105.0(3) ?
O1 C4 H4A . . 110.7 ?
C2 C4 H4A . . 110.7 ?
O1 C4 H4B . . 110.7 ?
C2 C4 H4B . . 110.7 ?
H4A C4 H4B . . 108.8 ?
N1 C5 O1 . . 115.0(3) ?
N1 C5 B1 . . 125.7(3) ?
O1 C5 B1 . . 118.7(3) ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N2 C7 C6 . . 108.7(3) ?
N2 C7 C9 . . 101.5(3) ?
C6 C7 C9 . . 112.9(4) ?
N2 C7 C8 . . 109.2(3) ?
C6 C7 C8 . . 111.6(4) ?
C9 C7 C8 . . 112.4(3) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C9 C7 . . 105.7(3) ?
O2 C9 H9A . . 110.6 ?
C7 C9 H9A . . 110.6 ?
O2 C9 H9B . . 110.6 ?
C7 C9 H9B . . 110.6 ?
H9A C9 H9B . . 108.7 ?
N2 C10 O2 . . 115.5(3) ?
N2 C10 B1 . . 121.0(3) ?
O2 C10 B1 . . 123.5(3) ?
C12 C11 H11A . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C12 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N3 C12 C11 . . 107.0(3) ?
N3 C12 C14 . . 102.1(3) ?
C11 C12 C14 . . 114.1(3) ?
N3 C12 C13 . . 110.6(3) ?
C11 C12 C13 . . 110.8(3) ?
C14 C12 C13 . . 111.7(3) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O3 C14 C12 . . 104.4(3) ?
O3 C14 H14A . . 110.9 ?
C12 C14 H14A . . 110.9 ?
O3 C14 H14B . . 110.9 ?
C12 C14 H14B . . 110.9 ?
H14A C14 H14B . . 108.9 ?
N3 C15 O3 . . 115.3(3) ?
N3 C15 B1 . . 125.7(3) ?
O3 C15 B1 . . 118.6(3) ?
Si1 C16 Co1 . . 122.0(2) ?
Si1 C16 H16A . . 106.8 ?
Co1 C16 H16A . . 106.8 ?
Si1 C16 H16B . . 106.8 ?
Co1 C16 H16B . . 106.8 ?
H16A C16 H16B . . 106.7 ?
Si1 C17 H17A . . 109.5 ?
Si1 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
Si1 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
Si1 C18 H18A . . 109.5 ?
Si1 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
Si1 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
Si1 C19 H19A . . 109.5 ?
Si1 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
Si1 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C25 . . 115.6(3) ?
C21 C20 B1 . . 125.6(3) ?
C25 C20 B1 . . 118.8(3) ?
C20 C21 C22 . . 120.7(4) ?
C20 C21 H21 . . 119.7 ?
C22 C21 H21 . . 119.7 ?
C23 C22 C21 . . 121.9(4) ?
C23 C22 H22 . . 119.0 ?
C21 C22 H22 . . 119.0 ?
C22 C23 C24 . . 119.0(4) ?
C22 C23 H23 . . 120.5 ?
C24 C23 H23 . . 120.5 ?
C23 C24 C25 . . 120.0(4) ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C24 C25 C20 . . 122.8(4) ?
C24 C25 H25 . . 118.6 ?
C20 C25 H25 . . 118.6 ?
C27 C26 H26A . . 109.5 ?
C27 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C27 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N4 C27 C29 . . 102.7(3) ?
N4 C27 C26 . . 109.8(3) ?
C29 C27 C26 . . 112.5(3) ?
N4 C27 C28 . . 110.3(3) ?
C29 C27 C28 . . 111.3(4) ?
C26 C27 C28 . . 110.0(4) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O4 C29 C27 . . 105.2(3) ?
O4 C29 H29A . . 110.7 ?
C27 C29 H29A . . 110.7 ?
O4 C29 H29B . . 110.7 ?
C27 C29 H29B . . 110.7 ?
H29A C29 H29B . . 108.8 ?
N4 C30 O4 . . 115.9(3) ?
N4 C30 B2 . . 125.4(3) ?
O4 C30 B2 . . 118.4(3) ?
C32 C31 H31A . . 109.5 ?
C32 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C32 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
N5 C32 C31 . . 107.9(3) ?
N5 C32 C34 . . 101.6(3) ?
C31 C32 C34 . . 114.3(3) ?
N5 C32 C33 . . 110.1(3) ?
C31 C32 C33 . . 111.2(4) ?
C34 C32 C33 . . 111.2(4) ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
O5 C34 C32 . . 105.5(3) ?
O5 C34 H34A . . 110.6 ?
C32 C34 H34A . . 110.6 ?
O5 C34 H34B . . 110.6 ?
C32 C34 H34B . . 110.6 ?
H34A C34 H34B . . 108.8 ?
N5 C35 O5 . . 115.2(3) ?
N5 C35 B2 . . 125.8(3) ?
O5 C35 B2 . . 118.6(3) ?
C37 C36 H36A . . 109.5 ?
C37 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C37 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
N6 C37 C36 . . 109.7(3) ?
N6 C37 C39 . . 101.5(3) ?
C36 C37 C39 . . 111.7(4) ?
N6 C37 C38 . . 109.2(3) ?
C36 C37 C38 . . 112.0(5) ?
C39 C37 C38 . . 112.3(4) ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
O6 C39 C37 . . 105.5(3) ?
O6 C39 H39A . . 110.6 ?
C37 C39 H39A . . 110.6 ?
O6 C39 H39B . . 110.6 ?
C37 C39 H39B . . 110.6 ?
H39A C39 H39B . . 108.8 ?
N6 C40 O6 . . 114.9(3) ?
N6 C40 B2 . . 121.5(3) ?
O6 C40 B2 . . 123.5(3) ?
Si2 C41 Co2 . . 126.6(3) ?
Si2 C41 H41A . . 105.7 ?
Co2 C41 H41A . . 105.7 ?
Si2 C41 H41B . . 105.7 ?
Co2 C41 H41B . . 105.7 ?
H41A C41 H41B . . 106.1 ?
Si2 C42 H42A . . 109.5 ?
Si2 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
Si2 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
Si2 C43 H43A . . 109.5 ?
Si2 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
Si2 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
Si2 C44 H44A . . 109.5 ?
Si2 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
Si2 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C46 C45 C50 . . 116.4(3) ?
C46 C45 B2 . . 117.7(3) ?
C50 C45 B2 . . 125.8(3) ?
C45 C46 C47 . . 122.5(3) ?
C45 C46 H46 . . 118.7 ?
C47 C46 H46 . . 118.7 ?
C46 C47 C48 . . 120.3(4) ?
C46 C47 H47 . . 119.8 ?
C48 C47 H47 . . 119.8 ?
C49 C48 C47 . . 118.6(4) ?
C49 C48 H48 . . 120.7 ?
C47 C48 H48 . . 120.7 ?
C48 C49 C50 . . 120.9(4) ?
C48 C49 H49 . . 119.5 ?
C50 C49 H49 . . 119.5 ?
C49 C50 C45 . . 121.2(4) ?
C49 C50 H50 . . 119.4 ?
C45 C50 H50 . . 119.4 ?
C5 N1 C2 . . 109.2(3) ?
C5 N1 Co1 . . 112.1(2) ?
C2 N1 Co1 . . 133.4(2) ?
C10 N2 C7 . . 109.9(3) ?
C10 N2 Co1 . . 116.0(2) ?
C7 N2 Co1 . . 134.1(2) ?
C15 N3 C12 . . 108.8(3) ?
C15 N3 Co1 . . 111.9(2) ?
C12 N3 Co1 . . 134.8(2) ?
C30 N4 C27 . . 108.9(3) ?
C30 N4 Co2 . . 112.7(2) ?
C27 N4 Co2 . . 135.6(2) ?
C35 N5 C32 . . 109.9(3) ?
C35 N5 Co2 . . 112.2(2) ?
C32 N5 Co2 . . 134.8(2) ?
C40 N6 C37 . . 110.9(3) ?
C40 N6 Co2 . . 115.9(2) ?
C37 N6 Co2 . . 133.1(3) ?
C5 O1 C4 . . 107.2(2) ?
C10 O2 C9 . . 107.2(3) ?
C15 O3 C14 . . 107.0(2) ?
C30 O4 C29 . . 107.2(3) ?
C35 O5 C34 . . 107.6(3) ?
C40 O6 C39 . . 107.1(3) ?




####################################################################### 
# 
# 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_Sad418
_database_code_depnum_ccdc_archive 'CCDC 1845866'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H38 B Co N3 O3'
_chemical_formula_weight         498.32

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'
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                   13.5919(16)
_cell_length_b                   11.0811(13)
_cell_length_c                   17.801(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.1620(19)
_cell_angle_gamma                90
_cell_volume                     2670.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.2974
_cell_measurement_theta_max      28.6239

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.672
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.87
_exptl_special_details           
;
A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 5cm till resolution of 0.68
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 20 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'X-ray tuve'
_diffrn_source_type              'Sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            36819
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.167
_diffrn_reflns_theta_max         28.729
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6888
_reflns_number_gt                5779
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+7.8707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6888
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1829
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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
Co1 Co 0.21621(3) 0.25385(4) 0.44707(2) 0.02274(13) Uani 1 1 d . . . . .
B1 B 0.4186(2) 0.2342(3) 0.54227(19) 0.0212(6) Uani 1 1 d . . . . .
C1 C 0.1460(4) 0.4853(5) 0.5863(3) 0.0668(15) Uani 1 1 d . . . . .
H1A H 0.095790 0.439814 0.555124 0.100 Uiso 1 1 calc R U . . .
H1B H 0.119244 0.564084 0.598926 0.100 Uiso 1 1 calc R U . . .
H1C H 0.164814 0.440348 0.632854 0.100 Uiso 1 1 calc R U . . .
C2 C 0.2367(3) 0.5032(3) 0.5429(2) 0.0328(7) Uani 1 1 d . . . . .
C3 C 0.2146(6) 0.5799(4) 0.4741(3) 0.082(2) Uani 1 1 d . . . . .
H3A H 0.273765 0.586076 0.446688 0.123 Uiso 1 1 calc R U . . .
H3B H 0.194521 0.660612 0.489183 0.123 Uiso 1 1 calc R U . . .
H3C H 0.160970 0.543001 0.441367 0.123 Uiso 1 1 calc R U . . .
C4 C 0.3250(3) 0.5491(3) 0.5949(2) 0.0420(9) Uani 1 1 d . . . . .
H4A H 0.352534 0.623410 0.574083 0.050 Uiso 1 1 calc R U . . .
H4B H 0.304822 0.566942 0.645791 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3588(2) 0.3615(3) 0.55419(16) 0.0228(6) Uani 1 1 d . . . . .
C6 C 0.1219(3) 0.1031(4) 0.6103(2) 0.0446(9) Uani 1 1 d . . . . .
H6A H 0.159846 0.152666 0.648202 0.067 Uiso 1 1 calc R U . . .
H6B H 0.079878 0.046941 0.635449 0.067 Uiso 1 1 calc R U . . .
H6C H 0.080529 0.155367 0.576109 0.067 Uiso 1 1 calc R U . . .
C7 C 0.1928(2) 0.0320(3) 0.56526(19) 0.0293(7) Uani 1 1 d . . . . .
C8 C 0.1361(3) -0.0542(3) 0.5101(2) 0.0365(8) Uani 1 1 d . . . . .
H8A H 0.092910 -0.007694 0.473763 0.055 Uiso 1 1 calc R U . . .
H8B H 0.096118 -0.109102 0.537948 0.055 Uiso 1 1 calc R U . . .
H8C H 0.183011 -0.101051 0.483164 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2743(3) -0.0310(4) 0.6155(2) 0.0418(9) Uani 1 1 d . . . . .
H9A H 0.253556 -0.044514 0.666716 0.050 Uiso 1 1 calc R U . . .
H9B H 0.291372 -0.109686 0.593699 0.050 Uiso 1 1 calc R U . . .
C10 C 0.3375(2) 0.1304(3) 0.55958(16) 0.0218(5) Uani 1 1 d . . . . .
C11 C 0.3271(3) 0.1861(4) 0.26482(19) 0.0393(8) Uani 1 1 d . . . . .
H11A H 0.329801 0.100033 0.277413 0.059 Uiso 1 1 calc R U . . .
H11B H 0.355422 0.199134 0.216747 0.059 Uiso 1 1 calc R U . . .
H11C H 0.258232 0.213349 0.260484 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3854(3) 0.2568(3) 0.32611(17) 0.0298(7) Uani 1 1 d . . . . .
C13 C 0.3796(4) 0.3921(4) 0.3101(2) 0.0556(12) Uani 1 1 d . . . . .
H13A H 0.311117 0.419427 0.311074 0.083 Uiso 1 1 calc R U . . .
H13B H 0.402106 0.408359 0.260341 0.083 Uiso 1 1 calc R U . . .
H13C H 0.421763 0.435472 0.348721 0.083 Uiso 1 1 calc R U . . .
C14 C 0.4922(3) 0.2132(4) 0.34075(19) 0.0407(9) Uani 1 1 d . . . . .
H14A H 0.498611 0.128265 0.324574 0.049 Uiso 1 1 calc R U . . .
H14B H 0.537366 0.264063 0.313711 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4241(2) 0.2296(3) 0.45105(17) 0.0224(6) Uani 1 1 d . . . . .
C16 C 0.5228(2) 0.2130(3) 0.59060(16) 0.0215(5) Uani 1 1 d . . . . .
C17 C 0.5796(2) 0.1119(3) 0.57582(19) 0.0307(7) Uani 1 1 d . . . . .
H17 H 0.555945 0.059440 0.536017 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6688(2) 0.0843(3) 0.6163(2) 0.0330(7) Uani 1 1 d . . . . .
H18 H 0.704199 0.013958 0.604438 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7061(2) 0.1598(3) 0.67414(19) 0.0326(7) Uani 1 1 d . . . . .
H19 H 0.767447 0.142639 0.701975 0.039 Uiso 1 1 calc R U . . .
C20 C 0.6520(3) 0.2604(3) 0.6903(2) 0.0342(7) Uani 1 1 d . . . . .
H20 H 0.676598 0.313042 0.729758 0.041 Uiso 1 1 calc R U . . .
C21 C 0.5621(2) 0.2861(3) 0.64997(18) 0.0276(6) Uani 1 1 d . . . . .
H21 H 0.526265 0.355465 0.663087 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0831(3) 0.2735(4) 0.3894(2) 0.0367(8) Uani 1 1 d . . . . .
H22A H 0.032610 0.267466 0.426035 0.044 Uiso 1 1 calc R U . . .
H22B H 0.079501 0.356524 0.368807 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0540(3) 0.1887(4) 0.3260(2) 0.0447(9) Uani 1 1 d . . . . .
H23A H 0.053285 0.105736 0.346500 0.054 Uiso 1 1 calc R U . . .
H23B H 0.105297 0.191616 0.289919 0.054 Uiso 1 1 calc R U . . .
C24 C -0.0465(3) 0.2135(5) 0.2826(3) 0.0551(12) Uani 1 1 d . . . . .
H24A H -0.098735 0.205184 0.317532 0.066 Uiso 1 1 calc R U . . .
H24B H -0.047679 0.297901 0.264207 0.066 Uiso 1 1 calc R U . . .
C25 C -0.0695(4) 0.1305(6) 0.2165(3) 0.0715(16) Uani 1 1 d . . . . .
H25A H -0.021044 0.142693 0.179660 0.107 Uiso 1 1 calc R U . . .
H25B H -0.135889 0.148069 0.192839 0.107 Uiso 1 1 calc R U . . .
H25C H -0.066693 0.046567 0.233940 0.107 Uiso 1 1 calc R U . . .
N1 N 0.27233(19) 0.3827(2) 0.52134(15) 0.0246(5) Uani 1 1 d . . . . .
N2 N 0.25110(18) 0.1201(2) 0.52421(14) 0.0233(5) Uani 1 1 d . . . . .
N3 N 0.34917(19) 0.2375(2) 0.40156(14) 0.0228(5) Uani 1 1 d . . . . .
O1 O 0.39729(18) 0.4522(2) 0.59817(14) 0.0330(5) Uani 1 1 d . . . . .
O2 O 0.35769(17) 0.0518(2) 0.61766(13) 0.0309(5) Uani 1 1 d . . . . .
O3 O 0.51339(17) 0.2247(2) 0.42242(13) 0.0329(5) 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
Co1 C22 2.010(3) . ?
Co1 N1 2.046(3) . ?
Co1 N2 2.047(3) . ?
Co1 N3 2.054(3) . ?
B1 C16 1.606(4) . ?
B1 C15 1.633(4) . ?
B1 C10 1.641(4) . ?
B1 C5 1.652(4) . ?
C1 C2 1.525(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.483(4) . ?
C2 C3 1.499(6) . ?
C2 C4 1.534(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O1 1.454(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.287(4) . ?
C5 O1 1.349(4) . ?
C6 C7 1.527(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.490(4) . ?
C7 C8 1.527(5) . ?
C7 C9 1.528(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O2 1.456(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.287(4) . ?
C10 O2 1.361(4) . ?
C11 C12 1.508(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.487(4) . ?
C12 C13 1.528(6) . ?
C12 C14 1.529(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O3 1.462(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.288(4) . ?
C15 O3 1.359(4) . ?
C16 C21 1.399(4) . ?
C16 C17 1.399(4) . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.495(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.532(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.504(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C22 Co1 N1 121.34(14) . . ?
C22 Co1 N2 124.37(14) . . ?
N1 Co1 N2 91.23(11) . . ?
C22 Co1 N3 126.29(13) . . ?
N1 Co1 N3 91.52(10) . . ?
N2 Co1 N3 92.39(10) . . ?
C16 B1 C15 114.3(2) . . ?
C16 B1 C10 111.8(2) . . ?
C15 B1 C10 104.9(2) . . ?
C16 B1 C5 118.4(2) . . ?
C15 B1 C5 102.8(2) . . ?
C10 B1 C5 103.2(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.1(3) . . ?
N1 C2 C1 108.2(3) . . ?
C3 C2 C1 112.1(4) . . ?
N1 C2 C4 101.5(3) . . ?
C3 C2 C4 113.2(4) . . ?
C1 C2 C4 111.2(4) . . ?
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 . . ?
O1 C4 C2 105.6(3) . . ?
O1 C4 H4A 110.6 . . ?
C2 C4 H4A 110.6 . . ?
O1 C4 H4B 110.6 . . ?
C2 C4 H4B 110.6 . . ?
H4A C4 H4B 108.8 . . ?
N1 C5 O1 114.7(3) . . ?
N1 C5 B1 122.5(3) . . ?
O1 C5 B1 122.8(3) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C6 107.9(3) . . ?
N2 C7 C8 110.7(3) . . ?
C6 C7 C8 110.8(3) . . ?
N2 C7 C9 101.3(2) . . ?
C6 C7 C9 112.8(3) . . ?
C8 C7 C9 112.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 C7 104.4(3) . . ?
O2 C9 H9A 110.9 . . ?
C7 C9 H9A 110.9 . . ?
O2 C9 H9B 110.9 . . ?
C7 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
N2 C10 O2 115.3(3) . . ?
N2 C10 B1 124.7(3) . . ?
O2 C10 B1 119.9(2) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C11 112.6(3) . . ?
N3 C12 C13 107.1(3) . . ?
C11 C12 C13 111.1(3) . . ?
N3 C12 C14 100.8(3) . . ?
C11 C12 C14 112.8(3) . . ?
C13 C12 C14 112.0(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 C12 103.9(3) . . ?
O3 C14 H14A 111.0 . . ?
C12 C14 H14A 111.0 . . ?
O3 C14 H14B 111.0 . . ?
C12 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
N3 C15 O3 115.1(3) . . ?
N3 C15 B1 125.0(3) . . ?
O3 C15 B1 119.8(3) . . ?
C21 C16 C17 115.2(3) . . ?
C21 C16 B1 125.3(3) . . ?
C17 C16 B1 119.4(3) . . ?
C18 C17 C16 123.4(3) . . ?
C18 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 122.0(3) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
C23 C22 Co1 118.9(3) . . ?
C23 C22 H22A 107.6 . . ?
Co1 C22 H22A 107.6 . . ?
C23 C22 H22B 107.6 . . ?
Co1 C22 H22B 107.6 . . ?
H22A C22 H22B 107.0 . . ?
C22 C23 C24 115.6(4) . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
C24 C23 H23B 108.4 . . ?
H23A C23 H23B 107.4 . . ?
C25 C24 C23 113.5(4) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C5 N1 C2 110.7(3) . . ?
C5 N1 Co1 116.0(2) . . ?
C2 N1 Co1 133.2(2) . . ?
C10 N2 C7 108.7(2) . . ?
C10 N2 Co1 114.2(2) . . ?
C7 N2 Co1 134.6(2) . . ?
C15 N3 C12 108.8(3) . . ?
C15 N3 Co1 113.9(2) . . ?
C12 N3 Co1 135.9(2) . . ?
C5 O1 C4 107.5(2) . . ?
C10 O2 C9 106.3(2) . . ?
C15 O3 C14 105.9(2) . . ?

_refine_diff_density_max         2.259
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.091

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1845873'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H38 B Co N3 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         542.33

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8101(6)
_cell_length_b                   11.5931(7)
_cell_length_c                   13.7312(8)
_cell_angle_alpha                90.193(3)
_cell_angle_beta                 112.684(2)
_cell_angle_gamma                114.132(2)
_cell_volume                     1422.21(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.3022
_cell_measurement_theta_max      28.9258
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             574

_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;

SADABS-2016/2 - Bruker AXS area detector scaling and
absorption correction'
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multi-layer mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       
;

calculated with 99% coverage BRUKER QUINN strategy.
ω and φ scans, narrow frame width
;

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            73741
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_full        29.18
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non--hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least--squares cycles on difference Fourier maps.

All non--hydrogen atoms were refined in full--matrix anisotropic approximation.
All hydrogen atoms were placed in the structure
factor calculation at idealized positions and were allowed to ride on
the neighboring atoms with relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A--warnings (if any)
were addressed on the very top of this file.

;

_reflns_number_total             7665
_reflns_number_gt                6319
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1182
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.189
_refine_ls_number_reflns         7665
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+0.5294P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 Suite (Bruker AXS, 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'APEX2 Suite (Bruker AXS, 2017)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.60790(3) 0.36882(2) 0.23955(2) 0.01913(8) Uani d . . . 1 . .
B B1 0.4502(2) 0.06639(17) 0.21023(15) 0.0165(3) Uani d . . . 1 . .
C C1 0.3224(3) 0.3675(2) -0.0085(2) 0.0481(7) Uani d . . . 1 . .
H H1A 0.39112 0.452288 0.038255 0.072 Uiso calc U . R 1 . .
H H1B 0.237866 0.373269 -0.06632 0.072 Uiso calc U . R 1 . .
H H1C 0.37525 0.338999 -0.039564 0.072 Uiso calc U . R 1 . .
C C2 0.2652(2) 0.27200(18) 0.05662(16) 0.0255(4) Uani d . . . 1 . .
C C3 0.1986(3) 0.3191(3) 0.1174(3) 0.0569(7) Uani d . . . 1 . .
H H3A 0.155963 0.252157 0.154214 0.085 Uiso calc U . R 1 . .
H H3B 0.119817 0.338509 0.066825 0.085 Uiso calc U . R 1 . .
H H3C 0.277092 0.39712 0.170507 0.085 Uiso calc U . R 1 . .
C C4 0.1570(2) 0.13680(19) -0.00993(18) 0.0343(5) Uani d . . . 1 . .
H H4A 0.052589 0.117456 -0.024818 0.041 Uiso calc U . R 1 . .
H H4B 0.16391 0.127694 -0.079114 0.041 Uiso calc U . R 1 . .
C C5 0.34387(18) 0.12733(16) 0.13307(13) 0.0180(3) Uani d . . . 1 . .
C C6 0.8101(3) 0.3602(2) 0.0816(2) 0.0392(5) Uani d . . . 1 . .
H H6A 0.714845 0.331564 0.017874 0.059 Uiso calc U . R 1 . .
H H6B 0.888454 0.366586 0.059647 0.059 Uiso calc U . R 1 . .
H H6C 0.837077 0.444652 0.119502 0.059 Uiso calc U . R 1 . .
C C7 0.7945(2) 0.26395(18) 0.15570(16) 0.0246(4) Uani d . . . 1 . .
C C8 0.9351(2) 0.3091(2) 0.26029(19) 0.0393(5) Uani d . . . 1 . .
H H8A 0.953272 0.389965 0.298528 0.059 Uiso calc U . R 1 . .
H H8B 1.020648 0.322824 0.244573 0.059 Uiso calc U . R 1 . .
H H8C 0.922146 0.243541 0.305225 0.059 Uiso calc U . R 1 . .
C C9 0.7441(2) 0.12699(19) 0.10096(18) 0.0315(4) Uani d . . . 1 . .
H H9A 0.699881 0.117801 0.021722 0.038 Uiso calc U . R 1 . .
H H9B 0.829502 0.105336 0.123531 0.038 Uiso calc U . R 1 . .
C C10 0.59056(19) 0.12230(16) 0.17595(14) 0.0189(3) Uani d . . . 1 . .
C C11 0.8193(3) 0.3730(3) 0.5201(2) 0.0561(8) Uani d . . . 1 . .
H H11A 0.850755 0.312113 0.499794 0.084 Uiso calc U . R 1 . .
H H11B 0.863394 0.396753 0.598612 0.084 Uiso calc U . R 1 . .
H H11C 0.853101 0.450429 0.48994 0.084 Uiso calc U . R 1 . .
C C12 0.6500(2) 0.31092(17) 0.47649(14) 0.0257(4) Uani d . . . 1 . .
C C13 0.5952(4) 0.4019(3) 0.5035(2) 0.0613(9) Uani d . . . 1 . .
H H13A 0.630095 0.479885 0.474287 0.092 Uiso calc U . R 1 . .
H H13B 0.634457 0.425044 0.581752 0.092 Uiso calc U . R 1 . .
H H13C 0.485581 0.359856 0.471933 0.092 Uiso calc U . R 1 . .
C C14 0.5894(3) 0.18121(19) 0.51102(16) 0.0345(5) Uani d . . . 1 . .
H H14A 0.67165 0.169784 0.567969 0.041 Uiso calc U . R 1 . .
H H14B 0.51512 0.175401 0.538418 0.041 Uiso calc U . R 1 . .
C C15 0.52176(19) 0.14754(16) 0.33200(13) 0.0184(3) Uani d . . . 1 . .
C C16 0.36961(19) -0.08627(16) 0.20484(13) 0.0181(3) Uani d . . . 1 . .
C C17 0.4447(2) -0.16323(17) 0.22071(16) 0.0250(4) Uani d . . . 1 . .
H H17 0.54632 -0.124931 0.231304 0.03 Uiso calc U . R 1 . .
C C18 0.3752(2) -0.29440(18) 0.22149(17) 0.0298(4) Uani d . . . 1 . .
H H18 0.429271 -0.343974 0.232075 0.036 Uiso calc U . R 1 . .
C C19 0.2281(2) -0.35192(17) 0.20687(16) 0.0286(4) Uani d . . . 1 . .
H H19 0.179859 -0.44143 0.206175 0.034 Uiso calc U . R 1 . .
C C20 0.1512(2) -0.27860(18) 0.19323(16) 0.0278(4) Uani d . . . 1 . .
H H20 0.050291 -0.317357 0.184372 0.033 Uiso calc U . R 1 . .
C C21 0.2214(2) -0.14806(17) 0.19247(15) 0.0228(4) Uani d . . . 1 . .
H H21 0.16687 -0.099073 0.183233 0.027 Uiso calc U . R 1 . .
C C22 0.7251(2) 0.60309(18) 0.28272(16) 0.0269(4) Uani d . . . 1 . .
C C23 0.7835(3) 0.7493(2) 0.3070(2) 0.0398(5) Uani d . . . 1 . .
H H23A 0.731504 0.775656 0.241012 0.048 Uiso calc U . R 1 . .
H H23B 0.754303 0.76996 0.362425 0.048 Uiso calc U . R 1 . .
C C24 0.9479(3) 0.8297(2) 0.3449(3) 0.0510(7) Uani d . . . 1 . .
H H24A 0.980433 0.803088 0.294185 0.061 Uiso calc U . R 1 . .
H H24B 1.000523 0.812651 0.415979 0.061 Uiso calc U . R 1 . .
C C25 0.9938(3) 0.9721(2) 0.3544(3) 0.0567(7) Uani d . . . 1 . .
H H25A 0.945204 0.989191 0.282388 0.068 Uiso calc U . R 1 . .
H H25B 0.955504 0.997173 0.401591 0.068 Uiso calc U . R 1 . .
C C26 1.1597(4) 1.0560(3) 0.3983(5) 0.115(2) Uani d . . . 1 . .
H H26A 1.208987 1.043235 0.471121 0.173 Uiso calc U . R 1 . .
H H26B 1.179145 1.146529 0.40049 0.173 Uiso calc U . R 1 . .
H H26C 1.199162 1.033069 0.351863 0.173 Uiso calc U . R 1 . .
N N1 0.38761(16) 0.24858(14) 0.13602(12) 0.0211(3) Uani d . . . 1 . .
N N2 0.66810(16) 0.24350(14) 0.18355(13) 0.0217(3) Uani d . . . 1 . .
N N3 0.58671(17) 0.27071(14) 0.35829(12) 0.0206(3) Uani d . . . 1 . .
O O1 0.20409(14) 0.05153(12) 0.05636(10) 0.0242(3) Uani d . . . 1 . .
O O2 0.63246(15) 0.04447(12) 0.13671(11) 0.0254(3) Uani d . . . 1 . .
O O3 0.51956(15) 0.08442(12) 0.41386(10) 0.0254(3) Uani d . . . 1 . .
O O4 0.58807(18) 0.53637(14) 0.25280(18) 0.0518(5) Uani d . . . 1 . .
O O5 0.80697(18) 0.55202(14) 0.29032(16) 0.0432(4) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N3 . 2.0228(15) ?
Co1 O4 . 2.0543(16) ?
Co1 N2 . 2.0681(15) ?
Co1 N1 . 2.0727(15) ?
Co1 O5 . 2.1734(15) ?
Co1 C22 . 2.4349(19) ?
B1 C16 . 1.608(2) ?
B1 C5 . 1.635(2) ?
B1 C15 . 1.636(2) ?
B1 C10 . 1.641(3) ?
C1 C2 . 1.510(3) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 N1 . 1.482(2) ?
C2 C3 . 1.514(3) ?
C2 C4 . 1.525(3) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 O1 . 1.458(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 N1 . 1.282(2) ?
C5 O1 . 1.358(2) ?
C6 C7 . 1.514(3) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 N2 . 1.486(2) ?
C7 C8 . 1.519(3) ?
C7 C9 . 1.534(3) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 O2 . 1.459(2) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 N2 . 1.287(2) ?
C10 O2 . 1.352(2) ?
C11 C12 . 1.517(3) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 N3 . 1.482(2) ?
C12 C13 . 1.509(3) ?
C12 C14 . 1.534(3) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 O3 . 1.459(2) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 N3 . 1.282(2) ?
C15 O3 . 1.346(2) ?
C16 C17 . 1.400(2) ?
C16 C21 . 1.400(2) ?
C17 C18 . 1.396(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.379(3) ?
C18 H18 . 0.95 ?
C19 C20 . 1.381(3) ?
C19 H19 . 0.95 ?
C20 C21 . 1.391(2) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 O5 . 1.225(3) ?
C22 O4 . 1.247(3) ?
C22 C23 . 1.531(3) ?
C23 C24 . 1.492(3) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.506(3) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.504(4) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Co1 O4 . . 113.25(8) ?
N3 Co1 N2 . . 90.76(6) ?
O4 Co1 N2 . . 154.95(8) ?
N3 Co1 N1 . . 90.70(6) ?
O4 Co1 N1 . . 98.47(6) ?
N2 Co1 N1 . . 87.79(6) ?
N3 Co1 O5 . . 115.22(7) ?
O4 Co1 O5 . . 60.94(6) ?
N2 Co1 O5 . . 103.32(6) ?
N1 Co1 O5 . . 151.22(7) ?
N3 Co1 C22 . . 118.19(6) ?
O4 Co1 C22 . . 30.78(6) ?
N2 Co1 C22 . . 131.09(6) ?
N1 Co1 C22 . . 126.83(6) ?
O5 Co1 C22 . . 30.16(6) ?
C16 B1 C5 . . 115.82(14) ?
C16 B1 C15 . . 111.73(14) ?
C5 B1 C15 . . 105.62(13) ?
C16 B1 C10 . . 117.63(14) ?
C5 B1 C10 . . 100.88(13) ?
C15 B1 C10 . . 103.63(13) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C1 . . 110.82(16) ?
N1 C2 C3 . . 107.92(18) ?
C1 C2 C3 . . 111.7(2) ?
N1 C2 C4 . . 101.15(14) ?
C1 C2 C4 . . 113.08(19) ?
C3 C2 C4 . . 111.54(19) ?
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 ?
O1 C4 C2 . . 104.79(15) ?
O1 C4 H4A . . 110.8 ?
C2 C4 H4A . . 110.8 ?
O1 C4 H4B . . 110.8 ?
C2 C4 H4B . . 110.8 ?
H4A C4 H4B . . 108.9 ?
N1 C5 O1 . . 114.91(15) ?
N1 C5 B1 . . 123.18(15) ?
O1 C5 B1 . . 121.81(14) ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N2 C7 C6 . . 111.02(16) ?
N2 C7 C8 . . 107.51(16) ?
C6 C7 C8 . . 111.70(18) ?
N2 C7 C9 . . 100.65(14) ?
C6 C7 C9 . . 113.02(17) ?
C8 C7 C9 . . 112.28(18) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C9 C7 . . 104.60(14) ?
O2 C9 H9A . . 110.8 ?
C7 C9 H9A . . 110.8 ?
O2 C9 H9B . . 110.8 ?
C7 C9 H9B . . 110.8 ?
H9A C9 H9B . . 108.9 ?
N2 C10 O2 . . 115.04(15) ?
N2 C10 B1 . . 122.44(15) ?
O2 C10 B1 . . 122.52(14) ?
C12 C11 H11A . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C12 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N3 C12 C13 . . 110.19(17) ?
N3 C12 C11 . . 108.16(17) ?
C13 C12 C11 . . 111.7(2) ?
N3 C12 C14 . . 101.62(14) ?
C13 C12 C14 . . 112.9(2) ?
C11 C12 C14 . . 111.74(19) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O3 C14 C12 . . 105.03(15) ?
O3 C14 H14A . . 110.7 ?
C12 C14 H14A . . 110.7 ?
O3 C14 H14B . . 110.7 ?
C12 C14 H14B . . 110.7 ?
H14A C14 H14B . . 108.8 ?
N3 C15 O3 . . 115.30(15) ?
N3 C15 B1 . . 124.87(15) ?
O3 C15 B1 . . 119.79(14) ?
C17 C16 C21 . . 115.95(16) ?
C17 C16 B1 . . 122.89(15) ?
C21 C16 B1 . . 120.96(15) ?
C18 C17 C16 . . 122.18(18) ?
C18 C17 H17 . . 118.9 ?
C16 C17 H17 . . 118.9 ?
C19 C18 C17 . . 119.93(18) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C18 C19 C20 . . 119.59(17) ?
C18 C19 H19 . . 120.2 ?
C20 C19 H19 . . 120.2 ?
C19 C20 C21 . . 120.00(18) ?
C19 C20 H20 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
C20 C21 C16 . . 122.32(17) ?
C20 C21 H21 . . 118.8 ?
C16 C21 H21 . . 118.8 ?
O5 C22 O4 . . 120.51(18) ?
O5 C22 C23 . . 122.62(18) ?
O4 C22 C23 . . 116.87(18) ?
O5 C22 Co1 . . 63.03(11) ?
O4 C22 Co1 . . 57.49(10) ?
C23 C22 Co1 . . 174.36(15) ?
C24 C23 C22 . . 117.1(2) ?
C24 C23 H23A . . 108.0 ?
C22 C23 H23A . . 108.0 ?
C24 C23 H23B . . 108.0 ?
C22 C23 H23B . . 108.0 ?
H23A C23 H23B . . 107.3 ?
C23 C24 C25 . . 113.8(2) ?
C23 C24 H24A . . 108.8 ?
C25 C24 H24A . . 108.8 ?
C23 C24 H24B . . 108.8 ?
C25 C24 H24B . . 108.8 ?
H24A C24 H24B . . 107.7 ?
C26 C25 C24 . . 115.1(3) ?
C26 C25 H25A . . 108.5 ?
C24 C25 H25A . . 108.5 ?
C26 C25 H25B . . 108.5 ?
C24 C25 H25B . . 108.5 ?
H25A C25 H25B . . 107.5 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C5 N1 C2 . . 109.83(14) ?
C5 N1 Co1 . . 116.90(12) ?
C2 N1 Co1 . . 133.19(11) ?
C10 N2 C7 . . 109.64(14) ?
C10 N2 Co1 . . 117.42(12) ?
C7 N2 Co1 . . 132.78(11) ?
C15 N3 C12 . . 110.18(14) ?
C15 N3 Co1 . . 116.38(12) ?
C12 N3 Co1 . . 132.81(11) ?
C5 O1 C4 . . 106.15(13) ?
C10 O2 C9 . . 106.28(14) ?
C15 O3 C14 . . 107.22(14) ?
C22 O4 Co1 . . 91.73(12) ?
C22 O5 Co1 . . 86.81(12) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1845871'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H36 B Co N3 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         576.35

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.233(3)
_cell_length_b                   14.313(4)
_cell_length_c                   17.118(5)
_cell_angle_alpha                74.05(2)
_cell_angle_beta                 80.17(4)
_cell_angle_gamma                87.18(2)
_cell_volume                     2839.5(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4585
_cell_measurement_theta_min      2.7207
_cell_measurement_theta_max      57.1960
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212

_exptl_absorpt_coefficient_mu    5.087
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;

SADABS-2016/2 - Bruker AXS area detector scaling and
absorption correction'
;
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.63

_exptl_special_details           
;
;

_diffrn_ambient_temperature      273.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  'multi-layer mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       
;

calculated with 99% coverage BRUKER QUINN strategy.
ω and φ scans, narrow frame width
;

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            40392
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         58.98
_diffrn_reflns_theta_full        58.98
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non--hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least--squares cycles on difference Fourier maps.

All non--hydrogen atoms were refined in full--matrix anisotropic approximation.
All hydrogen atoms were placed in the structure
factor calculation at idealized positions and were allowed to ride on
the neighboring atoms with relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A--warnings (if any)
were addressed on the very top of this file.

;

_reflns_number_total             7979
_reflns_number_gt                5976
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1128
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_number_reflns         7979
_refine_ls_number_parameters     715
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+1.5214P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 Suite (Bruker AXS, 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co01 0.62304(4) 0.47582(4) 0.77186(3) 0.02252(16) Uani d . . . 1 . .
Co Co02 0.90921(4) 1.01344(4) 0.73016(3) 0.02617(17) Uani d . . . 1 . .
B B1 0.4341(3) 0.5370(3) 0.6650(2) 0.0217(9) Uani d . . . 1 . .
B B2 1.1183(3) 0.9667(3) 0.8178(2) 0.0228(9) Uani d . . . 1 . .
C C1 0.4467(4) 0.2426(3) 0.8715(3) 0.0579(12) Uani d . . . 1 . .
H H1A 0.494078 0.261284 0.903893 0.087 Uiso calc U . R 1 . .
H H1B 0.438317 0.173223 0.888273 0.087 Uiso calc U . R 1 . .
H H1C 0.375362 0.272722 0.879441 0.087 Uiso calc U . R 1 . .
C C2 0.4979(3) 0.2749(2) 0.7813(2) 0.0268(8) Uani d . . . 1 . .
C C3 0.6106(3) 0.2280(3) 0.7668(3) 0.0499(11) Uani d . . . 1 . .
H H3A 0.64484 0.254095 0.710627 0.075 Uiso calc U . R 1 . .
H H3B 0.601734 0.159046 0.777902 0.075 Uiso calc U . R 1 . .
H H3C 0.656478 0.241041 0.802813 0.075 Uiso calc U . R 1 . .
C C4 0.4213(3) 0.2600(3) 0.7247(3) 0.0433(10) Uani d . . . 1 . .
H H4A 0.461757 0.233282 0.681872 0.052 Uiso calc U . R 1 . .
H H4B 0.361328 0.216177 0.755477 0.052 Uiso calc U . R 1 . .
C C5 0.4407(3) 0.4209(2) 0.70786(19) 0.0224(8) Uani d . . . 1 . .
C C6 0.5932(3) 0.7219(3) 0.7937(2) 0.0353(9) Uani d . . . 1 . .
H H6A 0.660519 0.686557 0.803403 0.053 Uiso calc U . R 1 . .
H H6B 0.586956 0.77453 0.818991 0.053 Uiso calc U . R 1 . .
H H6C 0.594438 0.747403 0.73552 0.053 Uiso calc U . R 1 . .
C C7 0.4949(3) 0.6546(2) 0.8304(2) 0.0240(8) Uani d . . . 1 . .
C C8 0.4909(3) 0.6110(3) 0.9221(2) 0.0408(10) Uani d . . . 1 . .
H H8A 0.430663 0.565657 0.943014 0.061 Uiso calc U . R 1 . .
H H8B 0.479998 0.661763 0.949514 0.061 Uiso calc U . R 1 . .
H H8C 0.559487 0.577967 0.931974 0.061 Uiso calc U . R 1 . .
C C9 0.3851(3) 0.7028(3) 0.8085(2) 0.0266(8) Uani d . . . 1 . .
H H9A 0.325341 0.6832 0.854743 0.032 Uiso calc U . R 1 . .
H H9B 0.391406 0.773068 0.792869 0.032 Uiso calc U . R 1 . .
C C10 0.4354(2) 0.5923(2) 0.73634(19) 0.0204(8) Uani d . . . 1 . .
C C11 0.8383(3) 0.5009(3) 0.5927(2) 0.0360(9) Uani d . . . 1 . .
H H11A 0.861357 0.488944 0.645418 0.054 Uiso calc U . R 1 . .
H H11B 0.900267 0.52402 0.549928 0.054 Uiso calc U . R 1 . .
H H11C 0.811276 0.441633 0.586964 0.054 Uiso calc U . R 1 . .
C C12 0.7815(3) 0.6685(3) 0.6031(2) 0.0326(9) Uani d . . . 1 . .
H H12A 0.722752 0.715632 0.596392 0.049 Uiso calc U . R 1 . .
H H12B 0.847174 0.694474 0.565357 0.049 Uiso calc U . R 1 . .
H H12C 0.796298 0.653656 0.658532 0.049 Uiso calc U . R 1 . .
C C13 0.7470(3) 0.5765(2) 0.5859(2) 0.0247(8) Uani d . . . 1 . .
C C14 0.7006(2) 0.5976(3) 0.5048(2) 0.0278(8) Uani d . . . 1 . .
H H14A 0.727419 0.659526 0.467954 0.033 Uiso calc U . R 1 . .
H H14B 0.721824 0.546972 0.477338 0.033 Uiso calc U . R 1 . .
C C15 0.5599(3) 0.5581(2) 0.61177(19) 0.0210(8) Uani d . . . 1 . .
C C16 0.3278(3) 0.5705(2) 0.61958(19) 0.0228(8) Uani d . . . 1 . .
C C17 0.3279(3) 0.6418(2) 0.5456(2) 0.0271(8) Uani d . . . 1 . .
H H17 0.395005 0.669231 0.516033 0.033 Uiso calc U . R 1 . .
C C18 0.2306(3) 0.6733(3) 0.5145(2) 0.0294(9) Uani d . . . 1 . .
H H18 0.233229 0.721425 0.464992 0.035 Uiso calc U . R 1 . .
C C19 0.1302(3) 0.6332(3) 0.5570(2) 0.0309(9) Uani d . . . 1 . .
H H19 0.064953 0.654066 0.536395 0.037 Uiso calc U . R 1 . .
C C20 0.1274(3) 0.5617(3) 0.6304(2) 0.0287(9) Uani d . . . 1 . .
H H20 0.060173 0.533924 0.659283 0.034 Uiso calc U . R 1 . .
C C21 0.2242(3) 0.5315(2) 0.6607(2) 0.0250(8) Uani d . . . 1 . .
H H21 0.220728 0.483527 0.71025 0.03 Uiso calc U . R 1 . .
C C22 0.7580(3) 0.4422(3) 0.8675(2) 0.0281(9) Uani d . . . 1 . .
C C23 0.8243(3) 0.4186(3) 0.9373(2) 0.0358(9) Uani d . . . 1 . .
H H23A 0.817066 0.349605 0.964282 0.043 Uiso calc U . R 1 . .
H H23B 0.79107 0.452827 0.977152 0.043 Uiso calc U . R 1 . .
C C24 0.9466(3) 0.4429(3) 0.9149(2) 0.0271(8) Uani d . . . 1 . .
C C25 1.0246(3) 0.3693(3) 0.9282(2) 0.0397(10) Uani d . . . 1 . .
H H25 1.001545 0.30496 0.948795 0.048 Uiso calc U . R 1 . .
C C26 1.1366(3) 0.3908(3) 0.9110(2) 0.0440(10) Uani d . . . 1 . .
H H26 1.188259 0.34067 0.920229 0.053 Uiso calc U . R 1 . .
C C27 1.1724(3) 0.4850(3) 0.8807(2) 0.0404(10) Uani d . . . 1 . .
H H27 1.247813 0.499053 0.869511 0.048 Uiso calc U . R 1 . .
C C28 1.0954(3) 0.5589(3) 0.8668(2) 0.0427(10) Uani d . . . 1 . .
H H28 1.118913 0.623101 0.845587 0.051 Uiso calc U . R 1 . .
C C29 0.9834(3) 0.5377(3) 0.8844(2) 0.0365(9) Uani d . . . 1 . .
H H29 0.932075 0.588089 0.875558 0.044 Uiso calc U . R 1 . .
C C30 0.9185(3) 1.2522(3) 0.7661(3) 0.0476(11) Uani d . . . 1 . .
H H30A 0.85315 1.230432 0.752209 0.071 Uiso calc U . R 1 . .
H H30B 0.91621 1.321598 0.755622 0.071 Uiso calc U . R 1 . .
H H30C 0.92149 1.222943 0.823286 0.071 Uiso calc U . R 1 . .
C C31 1.0208(3) 1.2229(2) 0.7139(2) 0.0257(8) Uani d . . . 1 . .
C C32 1.0188(3) 1.2666(3) 0.6231(2) 0.0445(10) Uani d . . . 1 . .
H H32A 1.08059 1.242211 0.591648 0.067 Uiso calc U . R 1 . .
H H32B 1.023794 1.336046 0.610353 0.067 Uiso calc U . R 1 . .
H H32C 0.95088 1.249265 0.609763 0.067 Uiso calc U . R 1 . .
C C33 1.1279(3) 1.2439(2) 0.7399(2) 0.0347(9) Uani d . . . 1 . .
H H33A 1.182705 1.272162 0.692121 0.042 Uiso calc U . R 1 . .
H H33B 1.114408 1.288515 0.774202 0.042 Uiso calc U . R 1 . .
C C34 1.1014(3) 1.0817(2) 0.77431(19) 0.0218(8) Uani d . . . 1 . .
C C35 0.7759(3) 0.8213(3) 0.9172(2) 0.0373(9) Uani d . . . 1 . .
H H35A 0.755766 0.83027 0.863796 0.056 Uiso calc U . R 1 . .
H H35B 0.712929 0.797997 0.958895 0.056 Uiso calc U . R 1 . .
H H35C 0.835176 0.774725 0.924124 0.056 Uiso calc U . R 1 . .
C C36 0.8139(3) 0.9177(2) 0.9247(2) 0.0276(8) Uani d . . . 1 . .
C C37 0.7193(3) 0.9907(3) 0.9225(3) 0.0429(10) Uani d . . . 1 . .
H H37A 0.747477 1.052956 0.920359 0.064 Uiso calc U . R 1 . .
H H37B 0.6648 0.969361 0.971131 0.064 Uiso calc U . R 1 . .
H H37C 0.685818 0.996016 0.874656 0.064 Uiso calc U . R 1 . .
C C38 0.8739(3) 0.9064(3) 0.9982(2) 0.0322(9) Uani d . . . 1 . .
H H38A 0.858305 0.96104 1.02162 0.039 Uiso calc U . R 1 . .
H H38B 0.851803 0.846915 1.040564 0.039 Uiso calc U . R 1 . .
C C39 0.9993(3) 0.9409(2) 0.8810(2) 0.0248(8) Uani d . . . 1 . .
C C40 1.0142(3) 0.8759(3) 0.5771(2) 0.0393(10) Uani d . . . 1 . .
H H40A 0.938364 0.896926 0.578258 0.059 Uiso calc U . R 1 . .
H H40B 1.026579 0.823954 0.551025 0.059 Uiso calc U . R 1 . .
H H40C 1.06234 0.92919 0.546656 0.059 Uiso calc U . R 1 . .
C C41 1.0385(3) 0.8403(2) 0.6646(2) 0.0274(8) Uani d . . . 1 . .
C C42 0.9551(3) 0.7636(3) 0.7179(2) 0.0362(9) Uani d . . . 1 . .
H H42A 0.969926 0.745048 0.773444 0.054 Uiso calc U . R 1 . .
H H42B 0.96157 0.707643 0.696761 0.054 Uiso calc U . R 1 . .
H H42C 0.881408 0.78967 0.717196 0.054 Uiso calc U . R 1 . .
C C43 1.1582(3) 0.8061(3) 0.6705(2) 0.0313(9) Uani d . . . 1 . .
H H43A 1.163609 0.735929 0.682245 0.038 Uiso calc U . R 1 . .
H H43B 1.207599 0.835089 0.619708 0.038 Uiso calc U . R 1 . .
C C44 1.1106(3) 0.9102(2) 0.7482(2) 0.0244(8) Uani d . . . 1 . .
C C45 1.2306(3) 0.9373(2) 0.8568(2) 0.0218(8) Uani d . . . 1 . .
C C46 1.3315(3) 0.9828(3) 0.8164(2) 0.0318(9) Uani d . . . 1 . .
H H46 1.332419 1.032039 0.767726 0.038 Uiso calc U . R 1 . .
C C47 1.4299(3) 0.9565(3) 0.8468(2) 0.0367(10) Uani d . . . 1 . .
H H47 1.495402 0.988247 0.818673 0.044 Uiso calc U . R 1 . .
C C48 1.4311(3) 0.8837(3) 0.9183(2) 0.0334(9) Uani d . . . 1 . .
H H48 1.496851 0.867296 0.939341 0.04 Uiso calc U . R 1 . .
C C49 1.3338(3) 0.8350(3) 0.9589(2) 0.0316(9) Uani d . . . 1 . .
H H49 1.334037 0.784392 1.00651 0.038 Uiso calc U . R 1 . .
C C50 1.2360(3) 0.8627(2) 0.9279(2) 0.0283(8) Uani d . . . 1 . .
H H50 1.171073 0.829699 0.955863 0.034 Uiso calc U . R 1 . .
C C51 0.7457(3) 1.0303(3) 0.6612(3) 0.0389(10) Uani d . . . 1 . .
C C52 0.6482(4) 1.0495(3) 0.6148(3) 0.0619(14) Uani d . . . 1 . .
H H52A 0.581555 1.054635 0.653283 0.074 Uiso calc U . R 1 . .
H H52B 0.65936 1.111795 0.573875 0.074 Uiso calc U . R 1 . .
C C53 0.6294(3) 0.9742(3) 0.5725(2) 0.0356(10) Uani d . . . 1 . .
C C54 0.7004(4) 0.9648(3) 0.5028(3) 0.0600(14) Uani d . . . 1 . .
H H54 0.764222 1.002592 0.483656 0.072 Uiso calc U . R 1 . .
C C55 0.6761(5) 0.8974(4) 0.4602(3) 0.0691(16) Uani d . . . 1 . .
H H55 0.722377 0.891758 0.412622 0.083 Uiso calc U . R 1 . .
C C56 0.5835(5) 0.8416(4) 0.4909(3) 0.0599(13) Uani d . . . 1 . .
H H56 0.566902 0.797318 0.463839 0.072 Uiso calc U . R 1 . .
C C57 0.5163(4) 0.8489(3) 0.5587(3) 0.0533(12) Uani d . . . 1 . .
H H57 0.454425 0.808939 0.579012 0.064 Uiso calc U . R 1 . .
C C58 0.5378(3) 0.9155(3) 0.5992(2) 0.0399(10) Uani d . . . 1 . .
H H58 0.488922 0.920677 0.645847 0.048 Uiso calc U . R 1 . .
N N1 0.5094(2) 0.3825(2) 0.75703(17) 0.0266(7) Uani d . . . 1 . .
N N2 0.5044(2) 0.57571(19) 0.78737(15) 0.0215(6) Uani d . . . 1 . .
N N3 0.6463(2) 0.5378(2) 0.64658(16) 0.0246(7) Uani d . . . 1 . .
N N4 1.0235(2) 1.11510(19) 0.73328(17) 0.0266(7) Uani d . . . 1 . .
N N5 0.9054(2) 0.9552(2) 0.85480(17) 0.0274(7) Uani d . . . 1 . .
N N6 1.0321(2) 0.92087(19) 0.70473(16) 0.0258(7) Uani d . . . 1 . .
O O1 0.37828(18) 0.35652(16) 0.68930(14) 0.0301(6) Uani d . . . 1 . .
O O2 0.36557(17) 0.66848(16) 0.73914(13) 0.0256(5) Uani d . . . 1 . .
O O3 0.58025(17) 0.60001(17) 0.52942(13) 0.0268(5) Uani d . . . 1 . .
O O4 0.6760(2) 0.38790(18) 0.87409(15) 0.0394(7) Uani d . . . 1 . .
O O5 0.7771(2) 0.5145(2) 0.80722(16) 0.0452(7) Uani d . . . 1 . .
O O6 1.16556(17) 1.15032(15) 0.78595(14) 0.0267(5) Uani d . . . 1 . .
O O7 0.99184(17) 0.90331(16) 0.96333(13) 0.0273(6) Uani d . . . 1 . .
O O8 1.18453(18) 0.83926(16) 0.73834(14) 0.0290(6) Uani d . . . 1 . .
O O9 0.8153(2) 1.09542(19) 0.64989(17) 0.0460(7) Uani d . . . 1 . .
O O10 0.7570(2) 0.9507(2) 0.7115(2) 0.0712(10) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co01 N2 . 2.023(3) ?
Co01 O4 . 2.040(2) ?
Co01 N3 . 2.059(3) ?
Co01 N1 . 2.066(3) ?
Co01 O5 . 2.214(2) ?
Co01 C22 . 2.460(3) ?
Co02 N6 . 2.026(3) ?
Co02 O9 . 2.026(2) ?
Co02 N5 . 2.060(3) ?
Co02 N4 . 2.084(3) ?
Co02 O10 . 2.214(3) ?
Co02 C51 . 2.460(4) ?
B1 C16 . 1.615(5) ?
B1 C5 . 1.626(5) ?
B1 C10 . 1.629(5) ?
B1 C15 . 1.644(5) ?
B2 C45 . 1.616(5) ?
B2 C34 . 1.628(5) ?
B2 C44 . 1.630(5) ?
B2 C39 . 1.649(5) ?
C1 C2 . 1.515(5) ?
C1 H1A . 0.96 ?
C1 H1B . 0.96 ?
C1 H1C . 0.96 ?
C2 N1 . 1.488(4) ?
C2 C3 . 1.515(5) ?
C2 C4 . 1.518(5) ?
C3 H3A . 0.96 ?
C3 H3B . 0.96 ?
C3 H3C . 0.96 ?
C4 O1 . 1.459(4) ?
C4 H4A . 0.97 ?
C4 H4B . 0.97 ?
C5 N1 . 1.288(4) ?
C5 O1 . 1.359(4) ?
C6 C7 . 1.514(5) ?
C6 H6A . 0.96 ?
C6 H6B . 0.96 ?
C6 H6C . 0.96 ?
C7 N2 . 1.499(4) ?
C7 C8 . 1.515(5) ?
C7 C9 . 1.535(4) ?
C8 H8A . 0.96 ?
C8 H8B . 0.96 ?
C8 H8C . 0.96 ?
C9 O2 . 1.462(4) ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C10 N2 . 1.285(4) ?
C10 O2 . 1.358(4) ?
C11 C13 . 1.513(5) ?
C11 H11A . 0.96 ?
C11 H11B . 0.96 ?
C11 H11C . 0.96 ?
C12 C13 . 1.521(5) ?
C12 H12A . 0.96 ?
C12 H12B . 0.96 ?
C12 H12C . 0.96 ?
C13 N3 . 1.489(4) ?
C13 C14 . 1.537(4) ?
C14 O3 . 1.462(4) ?
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C15 N3 . 1.283(4) ?
C15 O3 . 1.356(4) ?
C16 C17 . 1.391(5) ?
C16 C21 . 1.400(5) ?
C17 C18 . 1.391(4) ?
C17 H17 . 0.93 ?
C18 C19 . 1.379(5) ?
C18 H18 . 0.93 ?
C19 C20 . 1.382(5) ?
C19 H19 . 0.93 ?
C20 C21 . 1.376(4) ?
C20 H20 . 0.93 ?
C21 H21 . 0.93 ?
C22 O5 . 1.243(4) ?
C22 O4 . 1.271(4) ?
C22 C23 . 1.510(5) ?
C23 C24 . 1.512(5) ?
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
C24 C29 . 1.382(5) ?
C24 C25 . 1.384(5) ?
C25 C26 . 1.383(5) ?
C25 H25 . 0.93 ?
C26 C27 . 1.370(5) ?
C26 H26 . 0.93 ?
C27 C28 . 1.379(5) ?
C27 H27 . 0.93 ?
C28 C29 . 1.382(5) ?
C28 H28 . 0.93 ?
C29 H29 . 0.93 ?
C30 C31 . 1.520(5) ?
C30 H30A . 0.96 ?
C30 H30B . 0.96 ?
C30 H30C . 0.96 ?
C31 N4 . 1.487(4) ?
C31 C32 . 1.511(5) ?
C31 C33 . 1.522(5) ?
C32 H32A . 0.96 ?
C32 H32B . 0.96 ?
C32 H32C . 0.96 ?
C33 O6 . 1.453(4) ?
C33 H33A . 0.97 ?
C33 H33B . 0.97 ?
C34 N4 . 1.277(4) ?
C34 O6 . 1.363(4) ?
C35 C36 . 1.522(5) ?
C35 H35A . 0.96 ?
C35 H35B . 0.96 ?
C35 H35C . 0.96 ?
C36 N5 . 1.491(4) ?
C36 C37 . 1.519(5) ?
C36 C38 . 1.530(5) ?
C37 H37A . 0.96 ?
C37 H37B . 0.96 ?
C37 H37C . 0.96 ?
C38 O7 . 1.467(4) ?
C38 H38A . 0.97 ?
C38 H38B . 0.97 ?
C39 N5 . 1.290(4) ?
C39 O7 . 1.353(4) ?
C40 C41 . 1.520(5) ?
C40 H40A . 0.96 ?
C40 H40B . 0.96 ?
C40 H40C . 0.96 ?
C41 N6 . 1.489(4) ?
C41 C42 . 1.523(5) ?
C41 C43 . 1.531(5) ?
C42 H42A . 0.96 ?
C42 H42B . 0.96 ?
C42 H42C . 0.96 ?
C43 O8 . 1.457(4) ?
C43 H43A . 0.97 ?
C43 H43B . 0.97 ?
C44 N6 . 1.291(4) ?
C44 O8 . 1.352(4) ?
C45 C50 . 1.390(5) ?
C45 C46 . 1.402(5) ?
C46 C47 . 1.388(5) ?
C46 H46 . 0.93 ?
C47 C48 . 1.374(5) ?
C47 H47 . 0.93 ?
C48 C49 . 1.385(5) ?
C48 H48 . 0.93 ?
C49 C50 . 1.388(4) ?
C49 H49 . 0.93 ?
C50 H50 . 0.93 ?
C51 O10 . 1.243(4) ?
C51 O9 . 1.246(4) ?
C51 C52 . 1.517(5) ?
C52 C53 . 1.501(6) ?
C52 H52A . 0.97 ?
C52 H52B . 0.97 ?
C53 C58 . 1.369(5) ?
C53 C54 . 1.385(6) ?
C54 C55 . 1.429(7) ?
C54 H54 . 0.93 ?
C55 C56 . 1.360(7) ?
C55 H55 . 0.93 ?
C56 C57 . 1.329(7) ?
C56 H56 . 0.93 ?
C57 C58 . 1.382(6) ?
C57 H57 . 0.93 ?
C58 H58 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Co01 O4 . . 118.15(11) ?
N2 Co01 N3 . . 89.86(11) ?
O4 Co01 N3 . . 150.60(11) ?
N2 Co01 N1 . . 92.18(10) ?
O4 Co01 N1 . . 98.42(11) ?
N3 Co01 N1 . . 88.59(11) ?
N2 Co01 O5 . . 109.26(11) ?
O4 Co01 O5 . . 61.27(10) ?
N3 Co01 O5 . . 102.92(11) ?
N1 Co01 O5 . . 155.42(10) ?
N2 Co01 C22 . . 116.51(11) ?
O4 Co01 C22 . . 31.05(11) ?
N3 Co01 C22 . . 129.87(12) ?
N1 Co01 C22 . . 128.59(12) ?
O5 Co01 C22 . . 30.27(10) ?
N6 Co02 O9 . . 126.30(12) ?
N6 Co02 N5 . . 91.08(11) ?
O9 Co02 N5 . . 140.44(11) ?
N6 Co02 N4 . . 91.57(11) ?
O9 Co02 N4 . . 101.54(11) ?
N5 Co02 N4 . . 88.34(11) ?
N6 Co02 O10 . . 104.66(12) ?
O9 Co02 O10 . . 60.59(11) ?
N5 Co02 O10 . . 101.34(12) ?
N4 Co02 O10 . . 160.79(11) ?
N6 Co02 C51 . . 119.04(12) ?
O9 Co02 C51 . . 30.32(11) ?
N5 Co02 C51 . . 124.26(13) ?
N4 Co02 C51 . . 131.57(12) ?
O10 Co02 C51 . . 30.27(11) ?
C16 B1 C5 . . 114.4(3) ?
C16 B1 C10 . . 110.5(3) ?
C5 B1 C10 . . 107.5(3) ?
C16 B1 C15 . . 119.8(3) ?
C5 B1 C15 . . 101.1(3) ?
C10 B1 C15 . . 102.3(3) ?
C45 B2 C34 . . 116.3(3) ?
C45 B2 C44 . . 110.9(3) ?
C34 B2 C44 . . 106.2(3) ?
C45 B2 C39 . . 117.3(3) ?
C34 B2 C39 . . 101.0(3) ?
C44 B2 C39 . . 103.6(3) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C1 . . 108.2(3) ?
N1 C2 C3 . . 109.9(3) ?
C1 C2 C3 . . 110.6(3) ?
N1 C2 C4 . . 102.1(3) ?
C1 C2 C4 . . 112.8(3) ?
C3 C2 C4 . . 112.7(3) ?
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 ?
O1 C4 C2 . . 105.2(3) ?
O1 C4 H4A . . 110.7 ?
C2 C4 H4A . . 110.7 ?
O1 C4 H4B . . 110.7 ?
C2 C4 H4B . . 110.7 ?
H4A C4 H4B . . 108.8 ?
N1 C5 O1 . . 115.0(3) ?
N1 C5 B1 . . 123.3(3) ?
O1 C5 B1 . . 121.5(3) ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N2 C7 C6 . . 108.3(3) ?
N2 C7 C8 . . 110.1(3) ?
C6 C7 C8 . . 111.3(3) ?
N2 C7 C9 . . 101.1(2) ?
C6 C7 C9 . . 112.5(3) ?
C8 C7 C9 . . 113.0(3) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C9 C7 . . 104.6(2) ?
O2 C9 H9A . . 110.8 ?
C7 C9 H9A . . 110.8 ?
O2 C9 H9B . . 110.8 ?
C7 C9 H9B . . 110.8 ?
H9A C9 H9B . . 108.9 ?
N2 C10 O2 . . 115.2(3) ?
N2 C10 B1 . . 125.4(3) ?
O2 C10 B1 . . 119.1(3) ?
C13 C11 H11A . . 109.5 ?
C13 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C13 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 H12A . . 109.5 ?
C13 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C13 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N3 C13 C11 . . 110.1(3) ?
N3 C13 C12 . . 107.7(3) ?
C11 C13 C12 . . 111.7(3) ?
N3 C13 C14 . . 100.7(2) ?
C11 C13 C14 . . 113.6(3) ?
C12 C13 C14 . . 112.3(3) ?
O3 C14 C13 . . 104.6(2) ?
O3 C14 H14A . . 110.8 ?
C13 C14 H14A . . 110.8 ?
O3 C14 H14B . . 110.8 ?
C13 C14 H14B . . 110.8 ?
H14A C14 H14B . . 108.9 ?
N3 C15 O3 . . 115.2(3) ?
N3 C15 B1 . . 121.5(3) ?
O3 C15 B1 . . 123.2(3) ?
C17 C16 C21 . . 116.2(3) ?
C17 C16 B1 . . 125.5(3) ?
C21 C16 B1 . . 118.1(3) ?
C16 C17 C18 . . 121.9(3) ?
C16 C17 H17 . . 119.0 ?
C18 C17 H17 . . 119.0 ?
C19 C18 C17 . . 120.0(3) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C18 C19 C20 . . 119.4(3) ?
C18 C19 H19 . . 120.3 ?
C20 C19 H19 . . 120.3 ?
C21 C20 C19 . . 120.0(3) ?
C21 C20 H20 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C20 C21 C16 . . 122.4(3) ?
C20 C21 H21 . . 118.8 ?
C16 C21 H21 . . 118.8 ?
O5 C22 O4 . . 119.6(3) ?
O5 C22 C23 . . 122.7(3) ?
O4 C22 C23 . . 117.5(3) ?
O5 C22 Co01 . . 63.85(17) ?
O4 C22 Co01 . . 55.90(16) ?
C23 C22 Co01 . . 170.6(3) ?
C22 C23 C24 . . 116.8(3) ?
C22 C23 H23A . . 108.1 ?
C24 C23 H23A . . 108.1 ?
C22 C23 H23B . . 108.1 ?
C24 C23 H23B . . 108.1 ?
H23A C23 H23B . . 107.3 ?
C29 C24 C25 . . 118.4(3) ?
C29 C24 C23 . . 121.7(3) ?
C25 C24 C23 . . 119.8(3) ?
C26 C25 C24 . . 120.5(4) ?
C26 C25 H25 . . 119.8 ?
C24 C25 H25 . . 119.8 ?
C27 C26 C25 . . 120.7(4) ?
C27 C26 H26 . . 119.6 ?
C25 C26 H26 . . 119.6 ?
C26 C27 C28 . . 119.3(4) ?
C26 C27 H27 . . 120.3 ?
C28 C27 H27 . . 120.3 ?
C27 C28 C29 . . 120.1(4) ?
C27 C28 H28 . . 120.0 ?
C29 C28 H28 . . 120.0 ?
C28 C29 C24 . . 121.0(3) ?
C28 C29 H29 . . 119.5 ?
C24 C29 H29 . . 119.5 ?
C31 C30 H30A . . 109.5 ?
C31 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C31 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
N4 C31 C32 . . 110.1(3) ?
N4 C31 C30 . . 108.1(3) ?
C32 C31 C30 . . 111.2(3) ?
N4 C31 C33 . . 101.6(2) ?
C32 C31 C33 . . 113.0(3) ?
C30 C31 C33 . . 112.3(3) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
O6 C33 C31 . . 105.3(3) ?
O6 C33 H33A . . 110.7 ?
C31 C33 H33A . . 110.7 ?
O6 C33 H33B . . 110.7 ?
C31 C33 H33B . . 110.7 ?
H33A C33 H33B . . 108.8 ?
N4 C34 O6 . . 115.0(3) ?
N4 C34 B2 . . 123.8(3) ?
O6 C34 B2 . . 121.0(3) ?
C36 C35 H35A . . 109.5 ?
C36 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C36 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
N5 C36 C37 . . 110.3(3) ?
N5 C36 C35 . . 107.7(3) ?
C37 C36 C35 . . 111.3(3) ?
N5 C36 C38 . . 100.8(2) ?
C37 C36 C38 . . 113.0(3) ?
C35 C36 C38 . . 113.0(3) ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
O7 C38 C36 . . 104.2(3) ?
O7 C38 H38A . . 110.9 ?
C36 C38 H38A . . 110.9 ?
O7 C38 H38B . . 110.9 ?
C36 C38 H38B . . 110.9 ?
H38A C38 H38B . . 108.9 ?
N5 C39 O7 . . 114.8(3) ?
N5 C39 B2 . . 121.9(3) ?
O7 C39 B2 . . 123.3(3) ?
C41 C40 H40A . . 109.5 ?
C41 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C41 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
N6 C41 C40 . . 111.5(3) ?
N6 C41 C42 . . 107.0(3) ?
C40 C41 C42 . . 111.3(3) ?
N6 C41 C43 . . 100.4(2) ?
C40 C41 C43 . . 114.3(3) ?
C42 C41 C43 . . 111.7(3) ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
O8 C43 C41 . . 103.9(3) ?
O8 C43 H43A . . 111.0 ?
C41 C43 H43A . . 111.0 ?
O8 C43 H43B . . 111.0 ?
C41 C43 H43B . . 111.0 ?
H43A C43 H43B . . 109.0 ?
N6 C44 O8 . . 114.7(3) ?
N6 C44 B2 . . 125.2(3) ?
O8 C44 B2 . . 119.8(3) ?
C50 C45 C46 . . 115.9(3) ?
C50 C45 B2 . . 123.3(3) ?
C46 C45 B2 . . 120.6(3) ?
C47 C46 C45 . . 121.9(3) ?
C47 C46 H46 . . 119.1 ?
C45 C46 H46 . . 119.1 ?
C48 C47 C46 . . 120.4(3) ?
C48 C47 H47 . . 119.8 ?
C46 C47 H47 . . 119.8 ?
C47 C48 C49 . . 119.6(3) ?
C47 C48 H48 . . 120.2 ?
C49 C48 H48 . . 120.2 ?
C48 C49 C50 . . 119.3(3) ?
C48 C49 H49 . . 120.4 ?
C50 C49 H49 . . 120.4 ?
C49 C50 C45 . . 123.0(3) ?
C49 C50 H50 . . 118.5 ?
C45 C50 H50 . . 118.5 ?
O10 C51 O9 . . 119.0(3) ?
O10 C51 C52 . . 121.1(4) ?
O9 C51 C52 . . 119.9(4) ?
O10 C51 Co02 . . 63.83(19) ?
O9 C51 Co02 . . 55.19(17) ?
C52 C51 Co02 . . 175.1(3) ?
C53 C52 C51 . . 115.3(3) ?
C53 C52 H52A . . 108.4 ?
C51 C52 H52A . . 108.4 ?
C53 C52 H52B . . 108.4 ?
C51 C52 H52B . . 108.4 ?
H52A C52 H52B . . 107.5 ?
C58 C53 C54 . . 117.7(4) ?
C58 C53 C52 . . 120.8(4) ?
C54 C53 C52 . . 121.4(4) ?
C53 C54 C55 . . 120.2(4) ?
C53 C54 H54 . . 119.9 ?
C55 C54 H54 . . 119.9 ?
C56 C55 C54 . . 118.4(5) ?
C56 C55 H55 . . 120.8 ?
C54 C55 H55 . . 120.8 ?
C57 C56 C55 . . 121.6(5) ?
C57 C56 H56 . . 119.2 ?
C55 C56 H56 . . 119.2 ?
C56 C57 C58 . . 120.4(4) ?
C56 C57 H57 . . 119.8 ?
C58 C57 H57 . . 119.8 ?
C53 C58 C57 . . 121.6(4) ?
C53 C58 H58 . . 119.2 ?
C57 C58 H58 . . 119.2 ?
C5 N1 C2 . . 109.5(3) ?
C5 N1 Co01 . . 116.1(2) ?
C2 N1 Co01 . . 133.7(2) ?
C10 N2 C7 . . 109.3(2) ?
C10 N2 Co01 . . 115.2(2) ?
C7 N2 Co01 . . 133.15(19) ?
C15 N3 C13 . . 109.7(3) ?
C15 N3 Co01 . . 117.8(2) ?
C13 N3 Co01 . . 132.0(2) ?
C34 N4 C31 . . 109.9(3) ?
C34 N4 Co02 . . 115.8(2) ?
C31 N4 Co02 . . 132.55(19) ?
C39 N5 C36 . . 109.6(3) ?
C39 N5 Co02 . . 117.3(2) ?
C36 N5 Co02 . . 133.0(2) ?
C44 N6 C41 . . 109.0(3) ?
C44 N6 Co02 . . 115.2(2) ?
C41 N6 Co02 . . 133.1(2) ?
C5 O1 C4 . . 106.6(2) ?
C10 O2 C9 . . 106.7(2) ?
C15 O3 C14 . . 106.3(2) ?
C22 O4 Co01 . . 93.1(2) ?
C22 O5 Co01 . . 85.9(2) ?
C34 O6 C33 . . 106.6(2) ?
C39 O7 C38 . . 106.4(2) ?
C44 O8 C43 . . 106.4(2) ?
C51 O9 Co02 . . 94.5(2) ?
C51 O10 Co02 . . 85.9(2) ?

####################################################################### 
# 
# 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_Sad537Cu
_database_code_depnum_ccdc_archive 'CCDC 1845867'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
;
C44 H50 B Co N3 O5, C5 H12
;
_chemical_formula_sum            'C49 H62 B Co N3 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         842.75

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.051(8)
_cell_length_b                   20.285(17)
_cell_length_c                   23.098(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.729(13)
_cell_angle_gamma                90
_cell_volume                     4627.(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.9355
_cell_measurement_theta_max      52.0299
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1796

_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;

SADABS (Spek A. L., 2015) was used fo an rabsorption correction and scalling
of observed data
;
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.78

_exptl_special_details           
;

Crystal suitable for X--ray structure determination was selected under the
polarizing microscope, covered with Paratone oil and mounted on a goniometer
head using Mitegen cryoloop. Experiment was performed at the low temperature.
QUINN software was used to calculate optimal data collection strategy. Data
were collected till resolution of 0.81 Α and were truncated with XPREP till
actual observed resolution.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       
'ω and φ scans, narrow frame width, shutterless'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            44548
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         51.81
_diffrn_reflns_theta_full        51.81
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier map.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             5048
_reflns_number_gt                4363
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0949
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_number_reflns         5048
_refine_ls_number_parameters     540
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+4.4403P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 Suite (Bruker AXS Inc. , 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.60205(5) 0.38089(2) 0.25440(2) 0.02480(16) Uani d . . . 1 . .
B B1 0.4801(3) 0.28870(17) 0.34442(15) 0.0268(9) Uani d . . . 1 . .
C C1 0.5658(4) 0.24619(18) 0.14210(15) 0.0482(10) Uani d . . . 1 . .
H H1A 0.59646 0.289629 0.131442 0.072 Uiso calc U . R 1 . .
H H1B 0.532322 0.220863 0.106213 0.072 Uiso calc U . R 1 . .
H H1C 0.641533 0.222652 0.166224 0.072 Uiso calc U . R 1 . .
C C2 0.4523(3) 0.25464(14) 0.17694(13) 0.0322(8) Uani d . . . 1 . .
C C3 0.3323(3) 0.29275(16) 0.14233(14) 0.0424(9) Uani d . . . 1 . .
H H3A 0.261372 0.296556 0.166039 0.064 Uiso calc U . R 1 . .
H H3B 0.296577 0.269261 0.105652 0.064 Uiso calc U . R 1 . .
H H3C 0.362098 0.336881 0.133071 0.064 Uiso calc U . R 1 . .
C C4 0.4057(4) 0.18943(16) 0.20031(14) 0.0476(10) Uani d . . . 1 . .
H H4A 0.316811 0.175942 0.177199 0.057 Uiso calc U . R 1 . .
H H4B 0.472268 0.154014 0.198018 0.057 Uiso calc U . R 1 . .
C C5 0.4616(3) 0.26037(14) 0.27656(13) 0.0261(7) Uani d . . . 1 . .
C C6 0.2438(3) 0.45363(17) 0.23851(16) 0.0500(10) Uani d . . . 1 . .
H H6A 0.2892 0.455507 0.2045 0.075 Uiso calc U . R 1 . .
H H6B 0.175736 0.488687 0.235282 0.075 Uiso calc U . R 1 . .
H H6C 0.199536 0.410693 0.239447 0.075 Uiso calc U . R 1 . .
C C7 0.3483(3) 0.46298(14) 0.29522(13) 0.0286(8) Uani d . . . 1 . .
C C8 0.4168(3) 0.52971(15) 0.29619(17) 0.0455(9) Uani d . . . 1 . .
H H8A 0.491156 0.532172 0.330236 0.068 Uiso calc U . R 1 . .
H H8B 0.350819 0.56455 0.299075 0.068 Uiso calc U . R 1 . .
H H8C 0.452738 0.535527 0.259878 0.068 Uiso calc U . R 1 . .
C C9 0.2858(3) 0.45028(15) 0.34923(16) 0.0430(9) Uani d . . . 1 . .
H H9A 0.327267 0.479067 0.382313 0.052 Uiso calc U . R 1 . .
H H9B 0.186958 0.45848 0.340374 0.052 Uiso calc U . R 1 . .
C C10 0.4165(3) 0.36350(14) 0.33544(13) 0.0255(7) Uani d . . . 1 . .
C C11 0.9489(3) 0.37988(17) 0.35586(17) 0.0522(10) Uani d . . . 1 . .
H H11A 0.936312 0.403069 0.318011 0.078 Uiso calc U . R 1 . .
H H11B 1.04388 0.366595 0.367459 0.078 Uiso calc U . R 1 . .
H H11C 0.924447 0.409202 0.385939 0.078 Uiso calc U . R 1 . .
C C12 0.8595(3) 0.31931(15) 0.34996(13) 0.0325(8) Uani d . . . 1 . .
C C13 0.8920(4) 0.27210(18) 0.30241(15) 0.0484(10) Uani d . . . 1 . .
H H13A 0.841253 0.230986 0.303353 0.073 Uiso calc U . R 1 . .
H H13B 0.989277 0.262514 0.310019 0.073 Uiso calc U . R 1 . .
H H13C 0.866263 0.2927 0.263564 0.073 Uiso calc U . R 1 . .
C C14 0.8609(3) 0.28394(16) 0.40853(14) 0.0359(8) Uani d . . . 1 . .
H H14A 0.92535 0.246554 0.413341 0.043 Uiso calc U . R 1 . .
H H14B 0.886407 0.314593 0.442117 0.043 Uiso calc U . R 1 . .
C C15 0.6443(3) 0.29820(14) 0.36164(13) 0.0256(7) Uani d . . . 1 . .
C C16 0.4054(3) 0.24472(14) 0.38777(13) 0.0251(7) Uani d . . . 1 . .
C C17 0.4640(3) 0.22704(16) 0.44568(14) 0.0366(8) Uani d . . . 1 . .
H H17 0.554266 0.240491 0.460816 0.044 Uiso calc U . R 1 . .
C C18 0.3948(4) 0.19044(17) 0.48197(15) 0.0443(9) Uani d . . . 1 . .
H H18 0.438617 0.178963 0.520725 0.053 Uiso calc U . R 1 . .
C C19 0.2626(3) 0.17094(15) 0.46146(15) 0.0395(9) Uani d . . . 1 . .
H H19 0.214719 0.146417 0.486011 0.047 Uiso calc U . R 1 . .
C C20 0.2011(3) 0.18759(15) 0.40476(14) 0.0336(8) Uani d . . . 1 . .
H H20 0.110206 0.174553 0.390247 0.04 Uiso calc U . R 1 . .
C C21 0.2717(3) 0.22338(15) 0.36880(14) 0.0316(8) Uani d . . . 1 . .
H H21 0.22743 0.23376 0.329848 0.038 Uiso calc U . R 1 . .
C C22 0.7313(3) 0.47786(14) 0.19142(13) 0.0292(8) Uani d . . . 1 . .
C C23 0.8417(3) 0.47185(15) 0.15222(14) 0.0338(8) Uani d . . . 1 . .
H H23A 0.821935 0.504799 0.120149 0.041 Uiso calc U . R 1 . .
H H23B 0.930526 0.483352 0.176542 0.041 Uiso calc U . R 1 . .
C C24 0.8537(3) 0.40476(15) 0.12488(14) 0.0316(8) Uani d . . . 1 . .
C C25 0.8002(3) 0.39156(18) 0.06530(15) 0.0431(9) Uani d . . . 1 . .
H H25 0.754413 0.425503 0.041109 0.052 Uiso calc U . R 1 . .
C C26 0.8135(4) 0.3295(2) 0.04124(17) 0.0550(10) Uani d . . . 1 . .
H H26 0.776186 0.321213 0.001002 0.066 Uiso calc U . R 1 . .
C C27 0.8808(4) 0.27993(19) 0.07583(18) 0.0554(10) Uani d . . . 1 . .
H H27 0.889924 0.237591 0.059438 0.066 Uiso calc U . R 1 . .
C C28 0.9349(4) 0.29204(17) 0.13438(17) 0.0468(9) Uani d . . . 1 . .
H H28 0.981275 0.257974 0.158216 0.056 Uiso calc U . R 1 . .
C C29 0.9215(3) 0.35402(16) 0.15847(14) 0.0358(8) Uani d . . . 1 . .
H H29 0.959565 0.361788 0.198711 0.043 Uiso calc U . R 1 . .
C C30 0.7331(3) 0.55039(14) 0.21589(15) 0.0365(8) Uani d . . . 1 . .
H H30A 0.726045 0.581447 0.182395 0.044 Uiso calc U . R 1 . .
H H30B 0.652257 0.556819 0.234046 0.044 Uiso calc U . R 1 . .
C C31 0.8579(3) 0.56761(14) 0.26090(15) 0.0326(8) Uani d . . . 1 . .
C C32 0.8719(4) 0.54728(16) 0.31953(16) 0.0437(9) Uani d . . . 1 . .
H H32 0.80314 0.520944 0.331074 0.052 Uiso calc U . R 1 . .
C C33 0.9846(4) 0.56492(17) 0.36130(16) 0.0507(10) Uani d . . . 1 . .
H H33 0.992333 0.550433 0.4009 0.061 Uiso calc U . R 1 . .
C C34 1.0856(4) 0.60347(17) 0.34539(17) 0.0493(10) Uani d . . . 1 . .
H H34 1.162385 0.615788 0.373907 0.059 Uiso calc U . R 1 . .
C C35 1.0735(4) 0.62380(16) 0.28768(18) 0.0485(10) Uani d . . . 1 . .
H H35 1.142547 0.650149 0.276418 0.058 Uiso calc U . R 1 . .
C C36 0.9612(3) 0.60610(15) 0.24583(16) 0.0410(9) Uani d . . . 1 . .
H H36 0.954644 0.620494 0.206267 0.049 Uiso calc U . R 1 . .
C C37 0.5896(3) 0.46863(15) 0.15373(14) 0.0319(8) Uani d . . . 1 . .
C C38 0.5397(3) 0.50865(17) 0.09776(15) 0.0411(9) Uani d . . . 1 . .
H H38A 0.591771 0.550269 0.099398 0.049 Uiso calc U . R 1 . .
H H38B 0.555607 0.483346 0.063031 0.049 Uiso calc U . R 1 . .
C C39 0.3898(3) 0.52430(15) 0.09112(13) 0.0332(8) Uani d . . . 1 . .
C C40 0.2930(3) 0.47842(16) 0.06688(14) 0.0410(9) Uani d . . . 1 . .
H H40 0.321029 0.43806 0.052061 0.049 Uiso calc U . R 1 . .
C C41 0.1561(4) 0.4905(2) 0.06391(16) 0.0536(11) Uani d . . . 1 . .
H H41 0.091119 0.458419 0.047345 0.064 Uiso calc U . R 1 . .
C C42 0.1149(4) 0.5486(2) 0.08489(18) 0.0594(11) Uani d . . . 1 . .
H H42 0.021154 0.55713 0.082669 0.071 Uiso calc U . R 1 . .
C C43 0.2091(5) 0.5945(2) 0.10911(18) 0.0618(12) Uani d . . . 1 . .
H H43 0.180216 0.634607 0.123997 0.074 Uiso calc U . R 1 . .
C C44 0.3460(4) 0.58285(16) 0.11207(16) 0.0485(10) Uani d . . . 1 . .
H H44 0.41027 0.615235 0.128569 0.058 Uiso calc U . R 1 . .
C C50 0.8118(6) 0.6477(3) 0.4860(2) 0.1079(19) Uani d . . . 1 . .
H H50A 0.787454 0.660629 0.523519 0.162 Uiso calc U . R 1 . .
H H50B 0.805869 0.686136 0.459922 0.162 Uiso calc U . R 1 . .
H H50C 0.904585 0.630523 0.493091 0.162 Uiso calc U . R 1 . .
C C51 0.7176(6) 0.5960(3) 0.4578(3) 0.1132(19) Uani d . . . 1 . .
H H51A 0.722346 0.594123 0.415452 0.136 Uiso calc U . R 1 . .
H H51B 0.62425 0.609085 0.460872 0.136 Uiso calc U . R 1 . .
C C52 0.7439(5) 0.5285(3) 0.4834(2) 0.0856(15) Uani d . . . 1 . .
H H52A 0.837717 0.516403 0.480274 0.103 Uiso calc U . R 1 . .
H H52B 0.741099 0.531561 0.525946 0.103 Uiso calc U . R 1 . .
C C53 0.6542(7) 0.4728(3) 0.4587(3) 0.128(2) Uani d . . . 1 . .
H H53A 0.559336 0.487867 0.45515 0.154 Uiso calc U . R 1 . .
H H53B 0.669678 0.464354 0.418269 0.154 Uiso calc U . R 1 . .
C C54 0.6667(6) 0.4101(3) 0.4900(2) 0.1122(19) Uani d . . . 1 . .
H H54A 0.760797 0.39491 0.495755 0.168 Uiso calc U . R 1 . .
H H54B 0.607496 0.377408 0.466961 0.168 Uiso calc U . R 1 . .
H H54C 0.640232 0.415851 0.528474 0.168 Uiso calc U . R 1 . .
N N1 0.5033(2) 0.29052(11) 0.23358(10) 0.0273(6) Uani d . . . 1 . .
N N2 0.4492(2) 0.40744(11) 0.29984(10) 0.0243(6) Uani d . . . 1 . .
N N3 0.7118(2) 0.33575(12) 0.33242(10) 0.0275(6) Uani d . . . 1 . .
O O1 0.3954(2) 0.20236(9) 0.26150(9) 0.0357(6) Uani d . . . 1 . .
O O2 0.3141(2) 0.38102(9) 0.36374(9) 0.0343(5) Uani d . . . 1 . .
O O3 0.7216(2) 0.26062(9) 0.40452(9) 0.0334(5) Uani d . . . 1 . .
O O4 0.75065(19) 0.43265(9) 0.23720(8) 0.0281(5) Uani d . . . 1 . .
O O5 0.5130(2) 0.42797(10) 0.16967(9) 0.0363(5) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O4 . 1.927(2) ?
Co1 N2 . 2.086(3) ?
Co1 N1 . 2.098(3) ?
Co1 N3 . 2.136(3) ?
Co1 O5 . 2.212(2) ?
B1 C16 . 1.626(5) ?
B1 C15 . 1.635(5) ?
B1 C10 . 1.645(5) ?
B1 C5 . 1.647(5) ?
C1 C2 . 1.523(5) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 N1 . 1.501(4) ?
C2 C3 . 1.527(4) ?
C2 C4 . 1.535(4) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 O1 . 1.460(4) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 N1 . 1.300(4) ?
C5 O1 . 1.365(3) ?
C6 C7 . 1.531(5) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 N2 . 1.506(4) ?
C7 C8 . 1.517(4) ?
C7 C9 . 1.520(4) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 O2 . 1.460(4) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 N2 . 1.296(4) ?
C10 O2 . 1.365(4) ?
C11 C12 . 1.514(4) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 N3 . 1.501(4) ?
C12 C14 . 1.529(4) ?
C12 C13 . 1.538(5) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 O3 . 1.464(4) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 N3 . 1.291(4) ?
C15 O3 . 1.371(3) ?
C16 C21 . 1.403(4) ?
C16 C17 . 1.404(4) ?
C17 C18 . 1.398(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.383(5) ?
C18 H18 . 0.95 ?
C19 C20 . 1.382(4) ?
C19 H19 . 0.95 ?
C20 C21 . 1.393(4) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 O4 . 1.386(3) ?
C22 C37 . 1.536(4) ?
C22 C23 . 1.562(4) ?
C22 C30 . 1.575(4) ?
C23 C24 . 1.514(4) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C29 . 1.389(4) ?
C24 C25 . 1.407(5) ?
C25 C26 . 1.393(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.380(5) ?
C26 H26 . 0.95 ?
C27 C28 . 1.382(5) ?
C27 H27 . 0.95 ?
C28 C29 . 1.391(5) ?
C28 H28 . 0.95 ?
C29 H29 . 0.95 ?
C30 C31 . 1.514(4) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C36 . 1.393(5) ?
C31 C32 . 1.398(5) ?
C32 C33 . 1.391(5) ?
C32 H32 . 0.95 ?
C33 C34 . 1.384(5) ?
C33 H33 . 0.95 ?
C34 C35 . 1.379(5) ?
C34 H34 . 0.95 ?
C35 C36 . 1.390(5) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C37 O5 . 1.231(4) ?
C37 C38 . 1.530(4) ?
C38 C39 . 1.520(5) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
C39 C44 . 1.385(5) ?
C39 C40 . 1.386(4) ?
C40 C41 . 1.387(5) ?
C40 H40 . 0.95 ?
C41 C42 . 1.368(6) ?
C41 H41 . 0.95 ?
C42 C43 . 1.371(6) ?
C42 H42 . 0.95 ?
C43 C44 . 1.385(5) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
C50 C51 . 1.479(7) ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 C52 . 1.495(7) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 C53 . 1.491(7) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.458(7) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Co1 N2 . . 129.41(10) ?
O4 Co1 N1 . . 141.36(9) ?
N2 Co1 N1 . . 88.82(10) ?
O4 Co1 N3 . . 96.26(10) ?
N2 Co1 N3 . . 89.96(10) ?
N1 Co1 N3 . . 88.10(10) ?
O4 Co1 O5 . . 77.52(9) ?
N2 Co1 O5 . . 96.83(10) ?
N1 Co1 O5 . . 94.48(9) ?
N3 Co1 O5 . . 172.77(9) ?
C16 B1 C15 . . 118.4(3) ?
C16 B1 C10 . . 111.8(3) ?
C15 B1 C10 . . 105.8(2) ?
C16 B1 C5 . . 114.3(3) ?
C15 B1 C5 . . 101.7(2) ?
C10 B1 C5 . . 103.3(2) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C1 . . 110.4(3) ?
N1 C2 C3 . . 108.6(2) ?
C1 C2 C3 . . 112.1(3) ?
N1 C2 C4 . . 100.9(2) ?
C1 C2 C4 . . 113.4(3) ?
C3 C2 C4 . . 110.9(3) ?
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 ?
O1 C4 C2 . . 105.5(2) ?
O1 C4 H4A . . 110.6 ?
C2 C4 H4A . . 110.6 ?
O1 C4 H4B . . 110.6 ?
C2 C4 H4B . . 110.6 ?
H4A C4 H4B . . 108.8 ?
N1 C5 O1 . . 115.0(3) ?
N1 C5 B1 . . 124.6(3) ?
O1 C5 B1 . . 120.4(2) ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N2 C7 C8 . . 111.6(2) ?
N2 C7 C9 . . 101.0(2) ?
C8 C7 C9 . . 113.3(3) ?
N2 C7 C6 . . 108.3(2) ?
C8 C7 C6 . . 111.1(3) ?
C9 C7 C6 . . 111.0(3) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C9 C7 . . 105.0(2) ?
O2 C9 H9A . . 110.7 ?
C7 C9 H9A . . 110.7 ?
O2 C9 H9B . . 110.7 ?
C7 C9 H9B . . 110.7 ?
H9A C9 H9B . . 108.8 ?
N2 C10 O2 . . 115.3(3) ?
N2 C10 B1 . . 125.2(3) ?
O2 C10 B1 . . 119.3(2) ?
C12 C11 H11A . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C12 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N3 C12 C11 . . 112.6(3) ?
N3 C12 C14 . . 100.9(2) ?
C11 C12 C14 . . 113.2(3) ?
N3 C12 C13 . . 106.1(2) ?
C11 C12 C13 . . 111.6(3) ?
C14 C12 C13 . . 111.8(3) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O3 C14 C12 . . 104.1(2) ?
O3 C14 H14A . . 110.9 ?
C12 C14 H14A . . 110.9 ?
O3 C14 H14B . . 110.9 ?
C12 C14 H14B . . 110.9 ?
H14A C14 H14B . . 108.9 ?
N3 C15 O3 . . 115.0(3) ?
N3 C15 B1 . . 123.2(3) ?
O3 C15 B1 . . 121.4(2) ?
C21 C16 C17 . . 115.2(3) ?
C21 C16 B1 . . 120.2(3) ?
C17 C16 B1 . . 124.6(3) ?
C18 C17 C16 . . 122.7(3) ?
C18 C17 H17 . . 118.7 ?
C16 C17 H17 . . 118.7 ?
C19 C18 C17 . . 120.0(3) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C20 C19 C18 . . 119.1(3) ?
C20 C19 H19 . . 120.4 ?
C18 C19 H19 . . 120.4 ?
C19 C20 C21 . . 120.3(3) ?
C19 C20 H20 . . 119.8 ?
C21 C20 H20 . . 119.8 ?
C20 C21 C16 . . 122.7(3) ?
C20 C21 H21 . . 118.7 ?
C16 C21 H21 . . 118.7 ?
O4 C22 C37 . . 109.6(2) ?
O4 C22 C23 . . 112.1(2) ?
C37 C22 C23 . . 110.2(3) ?
O4 C22 C30 . . 110.7(2) ?
C37 C22 C30 . . 105.4(2) ?
C23 C22 C30 . . 108.6(2) ?
C24 C23 C22 . . 115.6(2) ?
C24 C23 H23A . . 108.4 ?
C22 C23 H23A . . 108.4 ?
C24 C23 H23B . . 108.4 ?
C22 C23 H23B . . 108.4 ?
H23A C23 H23B . . 107.4 ?
C29 C24 C25 . . 117.6(3) ?
C29 C24 C23 . . 120.1(3) ?
C25 C24 C23 . . 122.2(3) ?
C26 C25 C24 . . 121.0(3) ?
C26 C25 H25 . . 119.5 ?
C24 C25 H25 . . 119.5 ?
C27 C26 C25 . . 120.0(3) ?
C27 C26 H26 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C26 C27 C28 . . 119.9(3) ?
C26 C27 H27 . . 120.1 ?
C28 C27 H27 . . 120.1 ?
C27 C28 C29 . . 120.1(3) ?
C27 C28 H28 . . 119.9 ?
C29 C28 H28 . . 119.9 ?
C24 C29 C28 . . 121.3(3) ?
C24 C29 H29 . . 119.3 ?
C28 C29 H29 . . 119.3 ?
C31 C30 C22 . . 114.5(2) ?
C31 C30 H30A . . 108.6 ?
C22 C30 H30A . . 108.6 ?
C31 C30 H30B . . 108.6 ?
C22 C30 H30B . . 108.6 ?
H30A C30 H30B . . 107.6 ?
C36 C31 C32 . . 117.5(3) ?
C36 C31 C30 . . 121.2(3) ?
C32 C31 C30 . . 121.2(3) ?
C33 C32 C31 . . 121.2(3) ?
C33 C32 H32 . . 119.4 ?
C31 C32 H32 . . 119.4 ?
C34 C33 C32 . . 120.3(4) ?
C34 C33 H33 . . 119.9 ?
C32 C33 H33 . . 119.9 ?
C35 C34 C33 . . 119.2(3) ?
C35 C34 H34 . . 120.4 ?
C33 C34 H34 . . 120.4 ?
C34 C35 C36 . . 120.6(3) ?
C34 C35 H35 . . 119.7 ?
C36 C35 H35 . . 119.7 ?
C35 C36 C31 . . 121.2(3) ?
C35 C36 H36 . . 119.4 ?
C31 C36 H36 . . 119.4 ?
O5 C37 C38 . . 118.9(3) ?
O5 C37 C22 . . 118.6(3) ?
C38 C37 C22 . . 122.5(3) ?
C39 C38 C37 . . 111.0(3) ?
C39 C38 H38A . . 109.4 ?
C37 C38 H38A . . 109.4 ?
C39 C38 H38B . . 109.4 ?
C37 C38 H38B . . 109.4 ?
H38A C38 H38B . . 108.0 ?
C44 C39 C40 . . 118.2(3) ?
C44 C39 C38 . . 121.1(3) ?
C40 C39 C38 . . 120.6(3) ?
C39 C40 C41 . . 121.1(3) ?
C39 C40 H40 . . 119.4 ?
C41 C40 H40 . . 119.4 ?
C42 C41 C40 . . 119.8(4) ?
C42 C41 H41 . . 120.1 ?
C40 C41 H41 . . 120.1 ?
C41 C42 C43 . . 119.9(4) ?
C41 C42 H42 . . 120.1 ?
C43 C42 H42 . . 120.1 ?
C42 C43 C44 . . 120.6(4) ?
C42 C43 H43 . . 119.7 ?
C44 C43 H43 . . 119.7 ?
C39 C44 C43 . . 120.4(3) ?
C39 C44 H44 . . 119.8 ?
C43 C44 H44 . . 119.8 ?
C51 C50 H50A . . 109.5 ?
C51 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C51 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C50 C51 C52 . . 115.1(5) ?
C50 C51 H51A . . 108.5 ?
C52 C51 H51A . . 108.5 ?
C50 C51 H51B . . 108.5 ?
C52 C51 H51B . . 108.5 ?
H51A C51 H51B . . 107.5 ?
C53 C52 C51 . . 119.5(5) ?
C53 C52 H52A . . 107.4 ?
C51 C52 H52A . . 107.4 ?
C53 C52 H52B . . 107.4 ?
C51 C52 H52B . . 107.4 ?
H52A C52 H52B . . 107.0 ?
C54 C53 C52 . . 118.8(6) ?
C54 C53 H53A . . 107.6 ?
C52 C53 H53A . . 107.6 ?
C54 C53 H53B . . 107.6 ?
C52 C53 H53B . . 107.6 ?
H53A C53 H53B . . 107.1 ?
C53 C54 H54A . . 109.5 ?
C53 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C53 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C5 N1 C2 . . 109.3(2) ?
C5 N1 Co1 . . 116.24(19) ?
C2 N1 Co1 . . 133.91(19) ?
C10 N2 C7 . . 108.2(2) ?
C10 N2 Co1 . . 116.0(2) ?
C7 N2 Co1 . . 134.95(19) ?
C15 N3 C12 . . 108.5(2) ?
C15 N3 Co1 . . 117.0(2) ?
C12 N3 Co1 . . 130.72(18) ?
C5 O1 C4 . . 106.4(2) ?
C10 O2 C9 . . 105.8(2) ?
C15 O3 C14 . . 105.8(2) ?
C22 O4 Co1 . . 120.93(17) ?
C37 O5 Co1 . . 112.40(19) ?

