# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_jyy97
_database_code_depnum_ccdc_archive 'CCDC 1586338'
_audit_update_record             
;
2017-11-17 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H36 B2 Co F8 N6 O2'
_chemical_formula_weight         625.10

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'
F F 0.0171 0.0103 '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           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   8.3869(7)
_cell_length_b                   7.9947(6)
_cell_length_c                   19.4819(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.1405(11)
_cell_angle_gamma                90
_cell_volume                     1306.27(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    8048
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.95

_exptl_crystal_description       irregular
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             646
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.746
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15619
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.091
_diffrn_reflns_theta_max         28.990
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3301
_reflns_number_gt                2937
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A pink crystal of approximate dimensions 0.200 x 0.255 x 0.336 mm was mounted in a 
cryoloop and transferred to a Bruker SMART APEX II diffractometer.  The APEX2 program 
package was used to determine the unit-cell parameters and for data collection (20 sec/frame 
scan time for a sphere of diffraction data).  The raw frame data was processed using SAINT 
and SADABS to yield the reflection data file.  Subsequent calculations were carried out 
using the SHELXTL program.  The diffraction symmetry was 2/m and the systematic absences 
were consistent with the monoclinic space group P2/n that was later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix least-squares 
techniques.  The analytical scattering factors5 for neutral atoms were used throughout the 
analysis.  Hydrogen atoms were located from a difference-Fourier map and refined (x,y,z and Uiso).  
The molecule was located on a two-fold rotation axis.

At convergence, wR2 = 0.0693 and Goof = 1.031 for 249 variables refined against 3301 data (0.73Å), 
R1 = 0.0270 for those 2937 data with I > 2.0sigma(I).  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+0.5721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3301
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.2500 0.40023(3) 0.2500 0.01226(8) Uani 1 2 d S T P . .
O1 O 0.07677(13) 0.23053(13) 0.27222(6) 0.0208(2) Uani 1 1 d . . . . .
H1 H 0.056(3) 0.217(3) 0.3110(13) 0.054(7) Uiso 1 1 d . . . . .
H2 H 0.015(2) 0.181(3) 0.2493(10) 0.033(5) Uiso 1 1 d . . . . .
N1 N 0.33474(13) 0.43428(13) 0.35837(5) 0.0143(2) Uani 1 1 d . . . . .
N2 N 0.41862(13) 0.60428(13) 0.23299(6) 0.0164(2) Uani 1 1 d . . . . .
N3 N 0.16737(13) 0.24333(14) 0.41423(6) 0.0169(2) Uani 1 1 d . . . . .
C1 C 0.25851(15) 0.39101(16) 0.41690(7) 0.0159(2) Uani 1 1 d . . . . .
C2 C 0.26838(17) 0.49112(18) 0.47603(7) 0.0206(3) Uani 1 1 d . . . . .
C3 C 0.36044(17) 0.63415(19) 0.47512(7) 0.0232(3) Uani 1 1 d . . . . .
C4 C 0.44572(17) 0.67401(17) 0.41645(7) 0.0214(3) Uani 1 1 d . . . . .
C5 C 0.43034(15) 0.57057(16) 0.35977(7) 0.0169(3) Uani 1 1 d . . . . .
C6 C 0.52179(16) 0.60452(17) 0.29494(7) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.32321(17) 0.76104(16) 0.22707(8) 0.0214(3) Uani 1 1 d . . . . .
C8 C 0.52483(18) 0.5947(2) 0.17219(8) 0.0242(3) Uani 1 1 d . . . . .
C9 C 0.26271(18) 0.09224(17) 0.40097(8) 0.0215(3) Uani 1 1 d . . . . .
C10 C 0.05929(18) 0.2167(2) 0.47239(7) 0.0229(3) Uani 1 1 d . . . . .
B1 B 0.71972(18) 0.08440(19) 0.36143(8) 0.0183(3) Uani 1 1 d . . . . .
F1 F 0.60792(10) 0.03368(11) 0.31137(4) 0.02548(19) Uani 1 1 d . . . . .
F2 F 0.66690(10) 0.03289(11) 0.42557(4) 0.02481(19) Uani 1 1 d . . . . .
F3 F 0.73332(12) 0.25774(11) 0.35965(5) 0.0309(2) Uani 1 1 d . . . . .
F4 F 0.86709(10) 0.01163(11) 0.34786(4) 0.0272(2) Uani 1 1 d . . . . .
H2A H 0.216(2) 0.459(2) 0.5152(9) 0.022(4) Uiso 1 1 d . . . . .
H3A H 0.365(2) 0.702(2) 0.5144(9) 0.031(5) Uiso 1 1 d . . . . .
H4A H 0.5109(19) 0.766(2) 0.4138(8) 0.019(4) Uiso 1 1 d . . . . .
H6A H 0.577(2) 0.707(2) 0.2980(8) 0.025(4) Uiso 1 1 d . . . . .
H6B H 0.5987(19) 0.515(2) 0.2897(8) 0.019(4) Uiso 1 1 d . . . . .
H7A H 0.2937(19) 0.771(2) 0.1780(9) 0.022(4) Uiso 1 1 d . . . . .
H7B H 0.388(2) 0.854(2) 0.2380(9) 0.023(4) Uiso 1 1 d . . . . .
H8A H 0.595(2) 0.684(2) 0.1720(9) 0.028(4) Uiso 1 1 d . . . . .
H8B H 0.462(2) 0.599(2) 0.1307(9) 0.025(4) Uiso 1 1 d . . . . .
H8C H 0.587(2) 0.493(2) 0.1732(9) 0.030(5) Uiso 1 1 d . . . . .
H9A H 0.328(2) 0.111(2) 0.3616(10) 0.028(5) Uiso 1 1 d . . . . .
H9B H 0.190(2) 0.005(2) 0.3939(9) 0.026(4) Uiso 1 1 d . . . . .
H9C H 0.326(2) 0.066(2) 0.4395(10) 0.029(5) Uiso 1 1 d . . . . .
H10A H -0.006(2) 0.317(2) 0.4788(9) 0.028(4) Uiso 1 1 d . . . . .
H10B H 0.115(2) 0.195(2) 0.5149(9) 0.026(4) Uiso 1 1 d . . . . .
H10C H -0.010(2) 0.126(2) 0.4607(9) 0.029(5) Uiso 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 O1 2.0352(10) 2 ?
Co1 O1 2.0352(10) . ?
Co1 N2 2.1847(11) 2 ?
Co1 N2 2.1847(11) . ?
Co1 N1 2.2426(11) 2 ?
Co1 N1 2.2426(11) . ?
N1 C5 1.3530(17) . ?
N1 C1 1.3535(17) . ?
N2 C6 1.4833(17) . ?
N2 C8 1.4857(18) . ?
N2 C7 1.4912(17) . ?
N3 C1 1.4074(17) . ?
N3 C10 1.4682(17) . ?
N3 C9 1.4718(17) . ?
C1 C2 1.4051(18) . ?
C2 C3 1.380(2) . ?
C3 C4 1.387(2) . ?
C4 C5 1.3853(19) . ?
C5 C6 1.5040(19) . ?
C7 C7 1.520(3) 2 ?
B1 F2 1.3892(17) . ?
B1 F3 1.3909(17) . ?
B1 F4 1.3920(17) . ?
B1 F1 1.4107(17) . ?

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
O1 Co1 O1 96.38(6) 2 . ?
O1 Co1 N2 173.08(4) 2 2 ?
O1 Co1 N2 90.16(4) . 2 ?
O1 Co1 N2 90.16(4) 2 . ?
O1 Co1 N2 173.08(4) . . ?
N2 Co1 N2 83.40(6) 2 . ?
O1 Co1 N1 96.05(4) 2 2 ?
O1 Co1 N1 93.23(4) . 2 ?
N2 Co1 N1 81.28(4) 2 2 ?
N2 Co1 N1 88.30(4) . 2 ?
O1 Co1 N1 93.23(4) 2 . ?
O1 Co1 N1 96.05(4) . . ?
N2 Co1 N1 88.30(4) 2 . ?
N2 Co1 N1 81.28(4) . . ?
N1 Co1 N1 166.06(5) 2 . ?
C5 N1 C1 118.03(11) . . ?
C5 N1 Co1 107.65(8) . . ?
C1 N1 Co1 127.79(8) . . ?
C6 N2 C8 107.40(11) . . ?
C6 N2 C7 111.94(10) . . ?
C8 N2 C7 107.73(11) . . ?
C6 N2 Co1 104.72(8) . . ?
C8 N2 Co1 118.16(8) . . ?
C7 N2 Co1 106.97(8) . . ?
C1 N3 C10 115.43(11) . . ?
C1 N3 C9 113.56(11) . . ?
C10 N3 C9 110.68(11) . . ?
N1 C1 C2 121.21(12) . . ?
N1 C1 N3 116.16(11) . . ?
C2 C1 N3 122.62(12) . . ?
C3 C2 C1 119.56(13) . . ?
C2 C3 C4 119.38(13) . . ?
C5 C4 C3 118.20(13) . . ?
N1 C5 C4 123.42(13) . . ?
N1 C5 C6 115.58(11) . . ?
C4 C5 C6 121.00(12) . . ?
N2 C6 C5 112.67(11) . . ?
N2 C7 C7 112.87(9) . 2 ?
F2 B1 F3 110.13(12) . . ?
F2 B1 F4 109.40(11) . . ?
F3 B1 F4 109.80(12) . . ?
F2 B1 F1 108.89(11) . . ?
F3 B1 F1 108.87(12) . . ?
F4 B1 F1 109.72(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 4.70(18) . . . . ?
Co1 N1 C1 C2 -143.23(10) . . . . ?
C5 N1 C1 N3 -176.59(11) . . . . ?
Co1 N1 C1 N3 35.48(15) . . . . ?
C10 N3 C1 N1 -167.56(11) . . . . ?
C9 N3 C1 N1 63.10(15) . . . . ?
C10 N3 C1 C2 11.13(18) . . . . ?
C9 N3 C1 C2 -118.21(14) . . . . ?
N1 C1 C2 C3 -1.6(2) . . . . ?
N3 C1 C2 C3 179.80(12) . . . . ?
C1 C2 C3 C4 -2.0(2) . . . . ?
C2 C3 C4 C5 2.3(2) . . . . ?
C1 N1 C5 C4 -4.48(19) . . . . ?
Co1 N1 C5 C4 149.40(11) . . . . ?
C1 N1 C5 C6 175.35(11) . . . . ?
Co1 N1 C5 C6 -30.77(12) . . . . ?
C3 C4 C5 N1 1.0(2) . . . . ?
C3 C4 C5 C6 -178.81(12) . . . . ?
C8 N2 C6 C5 -165.61(11) . . . . ?
C7 N2 C6 C5 76.34(13) . . . . ?
Co1 N2 C6 C5 -39.19(12) . . . . ?
N1 C5 C6 N2 50.60(15) . . . . ?
C4 C5 C6 N2 -129.57(13) . . . . ?
C6 N2 C7 C7 -79.69(16) . . . 2 ?
C8 N2 C7 C7 162.46(13) . . . 2 ?
Co1 N2 C7 C7 34.47(15) . . . 2 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N3 0.78(2) 2.23(2) 2.8692(16) 140(2) .

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.053


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_jyy83
_database_code_depnum_ccdc_archive 'CCDC 1586340'
_audit_update_record             
;
2017-11-17 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H37 B2 Co F8 N7 O'
_chemical_formula_weight         648.13

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   28.1807(18)
_cell_length_b                   13.2001(8)
_cell_length_c                   20.3454(13)
_cell_angle_alpha                90
_cell_angle_beta                 129.8712(6)
_cell_angle_gamma                90
_cell_volume                     5808.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.23

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             2680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    0.672
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7274
_exptl_absorpt_correction_T_max  0.8015
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34760
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.807
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7125
_reflns_number_gt                5960
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
An orange crystal of approximate dimensions 0.101 x 0.134 x 0.158 mm was mounted in a cryoloop and 
transferred to a Bruker SMART APEX II diffractometer.  The APEX2 program package was used to determine 
the unit-cell parameters and for data collection (60 sec/frame scan time for a sphere of diffraction 
data).  The raw frame data was processed using SAINT and SADABS to yield the reflection data file.  
Subsequent calculations were carried out using the SHELXTL program.  The diffraction symmetry was 
2/m and the systematic absences were consistent with the monoclinic space groups Cc and C2/c.  It was 
later determined that space group C2/c was correct.

The structure was solved by direct methods and refined on F2 by full-matrix least-squares techniques.  
The analytical scattering factors for neutral atoms were used throughout the analysis.  Hydrogen atoms 
were located from a difference-Fourier map and refined (x,y,z and Uiso).

At convergence, wR2 = 0.0716 and Goof = 1.030 for 518 variables refined against 7125 data (0.75 Å), 
R1 = 0.0288 for those 5960 data with I > 2.0sigma(I).  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+3.3035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7125
_refine_ls_number_parameters     518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_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 0.62099(2) 0.23349(2) 0.66813(2) 0.01131(6) Uani 1 1 d . . . . .
O1 O 0.53924(5) 0.15438(8) 0.60148(6) 0.0166(2) Uani 1 1 d . . . . .
N1 N 0.57565(5) 0.37073(8) 0.58913(7) 0.0133(2) Uani 1 1 d . . . . .
N2 N 0.60493(5) 0.30856(9) 0.74800(7) 0.0143(2) Uani 1 1 d . . . . .
N3 N 0.71044(5) 0.30893(9) 0.75557(7) 0.0146(2) Uani 1 1 d . . . . .
N4 N 0.67364(5) 0.11223(8) 0.76595(7) 0.0139(2) Uani 1 1 d . . . . .
N5 N 0.56579(6) 0.33595(9) 0.46786(7) 0.0203(3) Uani 1 1 d . . . . .
N6 N 0.59114(5) -0.00059(8) 0.70961(7) 0.0160(2) Uani 1 1 d . . . . .
N7 N 0.64899(5) 0.16742(9) 0.60388(7) 0.0167(2) Uani 1 1 d . . . . .
C1 C 0.57457(6) 0.40499(10) 0.52495(8) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.58218(6) 0.50923(11) 0.51786(9) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.58640(7) 0.57693(11) 0.57240(10) 0.0234(3) Uani 1 1 d . . . . .
C4 C 0.58226(6) 0.54324(11) 0.63347(9) 0.0202(3) Uani 1 1 d . . . . .
C5 C 0.57660(6) 0.44056(10) 0.63905(8) 0.0149(3) Uani 1 1 d . . . . .
C6 C 0.56709(6) 0.39952(11) 0.69913(9) 0.0173(3) Uani 1 1 d . . . . .
C7 C 0.66717(6) 0.33708(11) 0.82895(9) 0.0169(3) Uani 1 1 d . . . . .
C8 C 0.70793(6) 0.37875(11) 0.81109(9) 0.0175(3) Uani 1 1 d . . . . .
C9 C 0.75635(6) 0.22643(11) 0.80698(9) 0.0166(3) Uani 1 1 d . . . . .
C10 C 0.73251(6) 0.14235(10) 0.82913(9) 0.0158(3) Uani 1 1 d . . . . .
C11 C 0.77034(7) 0.09663(12) 0.90921(9) 0.0209(3) Uani 1 1 d . . . . .
C12 C 0.74809(7) 0.01358(12) 0.92351(10) 0.0242(3) Uani 1 1 d . . . . .
C13 C 0.68893(7) -0.02125(12) 0.85820(10) 0.0217(3) Uani 1 1 d . . . . .
C14 C 0.65268(6) 0.03034(10) 0.78037(9) 0.0155(3) Uani 1 1 d . . . . .
C15 C 0.57330(7) 0.24897(12) 0.77169(10) 0.0198(3) Uani 1 1 d . . . . .
C16 C 0.73016(7) 0.36873(12) 0.71480(10) 0.0199(3) Uani 1 1 d . . . . .
C17 C 0.57123(9) 0.36797(16) 0.40428(11) 0.0316(4) Uani 1 1 d . . . . .
C18 C 0.52436(7) 0.25009(12) 0.44023(9) 0.0211(3) Uani 1 1 d . . . . .
C19 C 0.55715(8) -0.05023(12) 0.73357(11) 0.0212(3) Uani 1 1 d . . . . .
C20 C 0.59086(8) -0.06350(12) 0.64894(10) 0.0217(3) Uani 1 1 d . . . . .
C21 C 0.66431(6) 0.13600(10) 0.56799(8) 0.0155(3) Uani 1 1 d . . . . .
C22 C 0.68155(8) 0.09851(12) 0.51864(10) 0.0217(3) Uani 1 1 d . . . . .
B1 B 0.83840(8) 0.17367(12) 0.66213(11) 0.0210(3) Uani 1 1 d . . . . .
F1 F 0.81269(6) 0.23935(8) 0.59420(7) 0.0454(3) Uani 1 1 d . . . . .
F2 F 0.80775(5) 0.18102(9) 0.69474(6) 0.0400(3) Uani 1 1 d . . . . .
F3 F 0.83312(4) 0.07503(6) 0.63396(6) 0.0274(2) Uani 1 1 d . . . . .
F4 F 0.90063(5) 0.19656(8) 0.72578(6) 0.0375(2) Uani 1 1 d . . . . .
B2 B 0.39100(7) 0.15550(13) 0.53491(10) 0.0193(3) Uani 1 1 d . . . . .
F5 F 0.42864(4) 0.23885(7) 0.55030(6) 0.0290(2) Uani 1 1 d . . . . .
F6 F 0.37104(4) 0.10689(8) 0.46045(6) 0.0315(2) Uani 1 1 d . . . . .
F7 F 0.42653(4) 0.08996(7) 0.60407(5) 0.0270(2) Uani 1 1 d . . . . .
F8 F 0.34057(4) 0.19029(8) 0.52527(6) 0.0299(2) Uani 1 1 d . . . . .
H1 H 0.5081(10) 0.1810(16) 0.5874(13) 0.043(6) Uiso 1 1 d . . . . .
H2 H 0.5491(10) 0.1044(17) 0.6380(14) 0.050(6) Uiso 1 1 d . . . . .
H2A H 0.5824(7) 0.5313(12) 0.4742(10) 0.018(4) Uiso 1 1 d . . . . .
H3A H 0.5905(8) 0.6461(14) 0.5673(11) 0.026(4) Uiso 1 1 d . . . . .
H4A H 0.5829(7) 0.5857(12) 0.6705(10) 0.020(4) Uiso 1 1 d . . . . .
H6A H 0.5740(7) 0.4530(13) 0.7386(10) 0.022(4) Uiso 1 1 d . . . . .
H6B H 0.5221(8) 0.3794(12) 0.6619(10) 0.022(4) Uiso 1 1 d . . . . .
H7A H 0.6847(7) 0.2755(12) 0.8646(10) 0.014(4) Uiso 1 1 d . . . . .
H7B H 0.6619(7) 0.3875(12) 0.8595(10) 0.016(4) Uiso 1 1 d . . . . .
H8A H 0.6918(7) 0.4430(12) 0.7816(10) 0.017(4) Uiso 1 1 d . . . . .
H8B H 0.7492(7) 0.3881(12) 0.8654(10) 0.017(4) Uiso 1 1 d . . . . .
H9A H 0.7933(8) 0.2518(12) 0.8579(11) 0.022(4) Uiso 1 1 d . . . . .
H9B H 0.7651(7) 0.1964(12) 0.7717(10) 0.017(4) Uiso 1 1 d . . . . .
H11A H 0.8081(8) 0.1219(12) 0.9501(11) 0.021(4) Uiso 1 1 d . . . . .
H12A H 0.7726(8) -0.0188(13) 0.9768(11) 0.028(5) Uiso 1 1 d . . . . .
H13A H 0.6731(8) -0.0793(13) 0.8646(10) 0.023(4) Uiso 1 1 d . . . . .
H15A H 0.5684(8) 0.2886(13) 0.8067(11) 0.026(4) Uiso 1 1 d . . . . .
H15B H 0.5987(8) 0.1884(13) 0.8045(10) 0.022(4) Uiso 1 1 d . . . . .
H15C H 0.5345(8) 0.2296(12) 0.7228(12) 0.022(4) Uiso 1 1 d . . . . .
H16A H 0.7693(8) 0.3984(12) 0.7580(10) 0.020(4) Uiso 1 1 d . . . . .
H16B H 0.7002(8) 0.4208(12) 0.6804(10) 0.020(4) Uiso 1 1 d . . . . .
H16C H 0.7324(8) 0.3260(13) 0.6795(11) 0.024(4) Uiso 1 1 d . . . . .
H17A H 0.6100(10) 0.4047(15) 0.4320(13) 0.042(5) Uiso 1 1 d . . . . .
H17B H 0.5370(9) 0.4103(15) 0.3602(12) 0.035(5) Uiso 1 1 d . . . . .
H17C H 0.5725(9) 0.3075(17) 0.3800(13) 0.047(6) Uiso 1 1 d . . . . .
H18A H 0.5163(8) 0.2386(12) 0.4777(11) 0.022(4) Uiso 1 1 d . . . . .
H18B H 0.5431(9) 0.1894(15) 0.4398(12) 0.040(5) Uiso 1 1 d . . . . .
H18C H 0.4857(8) 0.2617(12) 0.3841(12) 0.023(4) Uiso 1 1 d . . . . .
H20A H 0.6138(7) -0.0287(12) 0.6352(10) 0.020(4) Uiso 1 1 d . . . . .
H20B H 0.5478(8) -0.0710(13) 0.5973(11) 0.026(4) Uiso 1 1 d . . . . .
H20C H 0.6092(8) -0.1284(14) 0.6721(11) 0.028(5) Uiso 1 1 d . . . . .
H21A H 0.5603(7) -0.0092(12) 0.7755(11) 0.019(4) Uiso 1 1 d . . . . .
H21B H 0.5719(8) -0.1185(14) 0.7545(11) 0.025(4) Uiso 1 1 d . . . . .
H21C H 0.5137(8) -0.0525(12) 0.6821(11) 0.023(4) Uiso 1 1 d . . . . .
H22A H 0.6479(10) 0.0611(15) 0.4711(13) 0.043(6) Uiso 1 1 d . . . . .
H22B H 0.7170(9) 0.0568(15) 0.5529(12) 0.040(5) Uiso 1 1 d . . . . .
H22C H 0.6910(8) 0.1529(15) 0.5004(12) 0.033(5) Uiso 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 O1 2.0571(10) . ?
Co1 N7 2.1010(12) . ?
Co1 N3 2.1820(11) . ?
Co1 N2 2.1840(11) . ?
Co1 N1 2.2057(11) . ?
Co1 N4 2.2221(11) . ?
N1 C5 1.3590(17) . ?
N1 C1 1.3634(17) . ?
N2 C15 1.4822(18) . ?
N2 C6 1.4860(17) . ?
N2 C7 1.4922(17) . ?
N3 C16 1.4867(18) . ?
N3 C9 1.4895(17) . ?
N3 C8 1.4942(18) . ?
N4 C14 1.3512(17) . ?
N4 C10 1.3523(17) . ?
N5 C1 1.3683(18) . ?
N5 C18 1.4567(19) . ?
N5 C17 1.4594(19) . ?
N6 C14 1.4303(18) . ?
N6 C19 1.4777(17) . ?
N6 C20 1.4835(18) . ?
N7 C21 1.1382(17) . ?
C1 C2 1.414(2) . ?
C2 C3 1.369(2) . ?
C3 C4 1.393(2) . ?
C4 C5 1.378(2) . ?
C5 C6 1.5098(19) . ?
C7 C8 1.513(2) . ?
C9 C10 1.508(2) . ?
C10 C11 1.3886(19) . ?
C11 C12 1.383(2) . ?
C12 C13 1.384(2) . ?
C13 C14 1.3930(19) . ?
C21 C22 1.4542(19) . ?
B1 F1 1.3794(19) . ?
B1 F2 1.3893(19) . ?
B1 F4 1.390(2) . ?
B1 F3 1.3917(18) . ?
B2 F8 1.3826(18) . ?
B2 F7 1.3873(18) . ?
B2 F6 1.3895(18) . ?
B2 F5 1.4170(19) . ?

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
O1 Co1 N7 95.04(4) . . ?
O1 Co1 N3 171.66(4) . . ?
N7 Co1 N3 89.91(4) . . ?
O1 Co1 N2 92.41(4) . . ?
N7 Co1 N2 172.23(4) . . ?
N3 Co1 N2 82.44(4) . . ?
O1 Co1 N1 93.19(4) . . ?
N7 Co1 N1 99.24(4) . . ?
N3 Co1 N1 92.64(4) . . ?
N2 Co1 N1 82.53(4) . . ?
O1 Co1 N4 92.72(4) . . ?
N7 Co1 N4 87.53(4) . . ?
N3 Co1 N4 80.77(4) . . ?
N2 Co1 N4 89.90(4) . . ?
N1 Co1 N4 170.58(4) . . ?
C5 N1 C1 117.92(11) . . ?
C5 N1 Co1 106.73(8) . . ?
C1 N1 Co1 128.11(9) . . ?
C15 N2 C6 108.85(11) . . ?
C15 N2 C7 107.54(11) . . ?
C6 N2 C7 111.48(11) . . ?
C15 N2 Co1 117.12(9) . . ?
C6 N2 Co1 105.72(8) . . ?
C7 N2 Co1 106.15(8) . . ?
C16 N3 C9 108.24(10) . . ?
C16 N3 C8 108.06(11) . . ?
C9 N3 C8 111.16(10) . . ?
C16 N3 Co1 115.91(9) . . ?
C9 N3 Co1 105.55(8) . . ?
C8 N3 Co1 107.94(8) . . ?
C14 N4 C10 118.00(12) . . ?
C14 N4 Co1 129.56(9) . . ?
C10 N4 Co1 110.33(9) . . ?
C1 N5 C18 120.65(12) . . ?
C1 N5 C17 119.67(13) . . ?
C18 N5 C17 113.38(13) . . ?
C14 N6 C19 114.75(11) . . ?
C14 N6 C20 110.71(11) . . ?
C19 N6 C20 111.56(11) . . ?
C21 N7 Co1 176.84(11) . . ?
N1 C1 N5 118.22(12) . . ?
N1 C1 C2 120.57(13) . . ?
N5 C1 C2 121.21(13) . . ?
C3 C2 C1 119.51(14) . . ?
C2 C3 C4 120.06(14) . . ?
C5 C4 C3 117.89(14) . . ?
N1 C5 C4 123.61(13) . . ?
N1 C5 C6 115.66(12) . . ?
C4 C5 C6 120.63(13) . . ?
N2 C6 C5 114.07(11) . . ?
N2 C7 C8 111.27(11) . . ?
N3 C8 C7 111.63(11) . . ?
N3 C9 C10 113.28(11) . . ?
N4 C10 C11 122.59(13) . . ?
N4 C10 C9 116.26(12) . . ?
C11 C10 C9 121.10(13) . . ?
C12 C11 C10 118.74(14) . . ?
C11 C12 C13 119.38(14) . . ?
C12 C13 C14 118.89(14) . . ?
N4 C14 C13 122.26(13) . . ?
N4 C14 N6 115.25(11) . . ?
C13 C14 N6 122.48(13) . . ?
N7 C21 C22 177.32(15) . . ?
F1 B1 F2 110.28(14) . . ?
F1 B1 F4 109.59(13) . . ?
F2 B1 F4 109.84(13) . . ?
F1 B1 F3 109.06(12) . . ?
F2 B1 F3 109.08(13) . . ?
F4 B1 F3 108.97(13) . . ?
F8 B2 F7 111.03(12) . . ?
F8 B2 F6 109.75(12) . . ?
F7 B2 F6 110.02(13) . . ?
F8 B2 F5 109.22(13) . . ?
F7 B2 F5 107.98(12) . . ?
F6 B2 F5 108.78(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 N5 -171.93(12) . . . . ?
Co1 N1 C1 N5 42.00(16) . . . . ?
C5 N1 C1 C2 7.90(18) . . . . ?
Co1 N1 C1 C2 -138.16(11) . . . . ?
C18 N5 C1 N1 36.53(18) . . . . ?
C17 N5 C1 N1 -173.18(13) . . . . ?
C18 N5 C1 C2 -143.30(14) . . . . ?
C17 N5 C1 C2 7.0(2) . . . . ?
N1 C1 C2 C3 -4.5(2) . . . . ?
N5 C1 C2 C3 175.32(13) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C2 C3 C4 C5 2.8(2) . . . . ?
C1 N1 C5 C4 -6.20(19) . . . . ?
Co1 N1 C5 C4 146.50(12) . . . . ?
C1 N1 C5 C6 170.22(11) . . . . ?
Co1 N1 C5 C6 -37.08(13) . . . . ?
C3 C4 C5 N1 0.9(2) . . . . ?
C3 C4 C5 C6 -175.38(12) . . . . ?
C15 N2 C6 C5 -154.20(12) . . . . ?
C7 N2 C6 C5 87.34(13) . . . . ?
Co1 N2 C6 C5 -27.57(13) . . . . ?
N1 C5 C6 N2 46.86(16) . . . . ?
C4 C5 C6 N2 -136.60(13) . . . . ?
C15 N2 C7 C8 168.03(11) . . . . ?
C6 N2 C7 C8 -72.72(14) . . . . ?
Co1 N2 C7 C8 41.93(12) . . . . ?
C16 N3 C8 C7 159.07(11) . . . . ?
C9 N3 C8 C7 -82.30(14) . . . . ?
Co1 N3 C8 C7 33.00(13) . . . . ?
N2 C7 C8 N3 -52.12(15) . . . . ?
C16 N3 C9 C10 -162.29(12) . . . . ?
C8 N3 C9 C10 79.19(14) . . . . ?
Co1 N3 C9 C10 -37.58(13) . . . . ?
C14 N4 C10 C11 -4.24(19) . . . . ?
Co1 N4 C10 C11 160.85(11) . . . . ?
C14 N4 C10 C9 173.31(11) . . . . ?
Co1 N4 C10 C9 -21.60(14) . . . . ?
N3 C9 C10 N4 42.09(16) . . . . ?
N3 C9 C10 C11 -140.32(13) . . . . ?
N4 C10 C11 C12 3.5(2) . . . . ?
C9 C10 C11 C12 -173.90(13) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C11 C12 C13 C14 -1.8(2) . . . . ?
C10 N4 C14 C13 1.86(19) . . . . ?
Co1 N4 C14 C13 -159.89(10) . . . . ?
C10 N4 C14 N6 -177.03(11) . . . . ?
Co1 N4 C14 N6 21.21(16) . . . . ?
C12 C13 C14 N4 1.1(2) . . . . ?
C12 C13 C14 N6 179.94(13) . . . . ?
C19 N6 C14 N4 -150.37(12) . . . . ?
C20 N6 C14 N4 82.27(14) . . . . ?
C19 N6 C14 C13 30.74(18) . . . . ?
C20 N6 C14 C13 -96.62(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 F5 0.81(2) 2.00(2) 2.8073(14) 177(2) .
O1 H2 N6 0.89(2) 1.80(2) 2.6530(16) 159(2) .

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.054

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

data_jyy12
_database_code_depnum_ccdc_archive 'CCDC 1586341'
_audit_update_record             
;
2017-11-17 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 B2 Co F8 N6'
_chemical_formula_weight         585.03

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.8793(6)
_cell_length_b                   14.9748(8)
_cell_length_c                   17.3244(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2563.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.92

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.167
_exptl_absorpt_coefficient_mu    0.749
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30266
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.798
_diffrn_reflns_theta_max         29.003
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6415
_reflns_number_gt                6033
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_max     0.966
_reflns_Friedel_fraction_full    1.000

_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 2014.1-1, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+0.5278P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
; 
A yellow crystal of approximate dimensions 0.167 x 0.256 x 0.311 mm was mounted on a glass fiber 
and transferred to a Bruker SMART APEX II diffractometer.  The APEX2 program package was used to 
determine the unit-cell parameters and for data collection (20 sec/frame scan time for a sphere of 
diffraction data).  The raw frame data was processed using SAINT and SADABS to yield the reflection 
data file.  Subsequent calculations were carried out using the SHELXTL program.  The diffraction 
symmetry was mmm and the systematic absences were consistent with the orthorhombic space group P212121 
that was later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix least-squares techniques.  
The analytical scattering factors for neutral atoms were used throughout the analysis.  Hydrogen atoms 
were located from a difference-Fourier map and refined (x,y,z and Uiso). 

At convergence, wR2 = 0.0569 and Goof = 1.023 for 447 variables refined against 6415 data (0.73Å), 
R1 = 0.0235 for those 6003 data with I > 2.0sigma(I).  The structure was refined as a two-component 
inversion twin.
;
_refine_ls_abs_structure_Flack   0.439(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6415
_refine_ls_number_parameters     447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.53787(3) 0.41307(2) 0.81098(2) 0.01499(6) Uani 1 1 d . . . . .
N1 N 0.51404(17) 0.35422(11) 0.69961(10) 0.0197(3) Uani 1 1 d . . . . .
N2 N 0.38941(17) 0.50085(11) 0.75888(10) 0.0191(3) Uani 1 1 d . . . . .
N3 N 0.67863(17) 0.51747(11) 0.77980(9) 0.0154(3) Uani 1 1 d . . . . .
N4 N 0.56523(16) 0.48219(11) 0.91773(9) 0.0176(3) Uani 1 1 d . . . . .
N5 N 0.69380(18) 0.32341(12) 0.84163(10) 0.0206(4) Uani 1 1 d . . . . .
N6 N 0.38982(18) 0.32707(12) 0.85833(11) 0.0218(4) Uani 1 1 d . . . . .
C1 C 0.5989(2) 0.29652(14) 0.66470(13) 0.0225(4) Uani 1 1 d . . . . .
C2 C 0.5771(3) 0.26651(15) 0.59003(13) 0.0275(5) Uani 1 1 d . . . . .
C3 C 0.4652(3) 0.29631(14) 0.54972(13) 0.0304(5) Uani 1 1 d . . . . .
C4 C 0.3774(3) 0.35517(15) 0.58531(13) 0.0282(5) Uani 1 1 d . . . . .
C5 C 0.4046(2) 0.38283(13) 0.66068(13) 0.0222(4) Uani 1 1 d . . . . .
C6 C 0.3123(2) 0.44587(15) 0.70308(13) 0.0251(5) Uani 1 1 d . . . . .
C7 C 0.4697(2) 0.56975(12) 0.71681(11) 0.0202(4) Uani 1 1 d . . . . .
C8 C 0.5927(2) 0.59717(13) 0.76388(11) 0.0175(4) Uani 1 1 d . . . . .
C9 C 0.7638(2) 0.53348(14) 0.84893(12) 0.0174(4) Uani 1 1 d . . . . .
C10 C 0.6757(2) 0.53519(12) 0.91977(11) 0.0159(4) Uani 1 1 d . . . . .
C11 C 0.7055(2) 0.58916(15) 0.98253(11) 0.0195(4) Uani 1 1 d . . . . .
C12 C 0.6194(2) 0.58865(15) 1.04567(11) 0.0217(4) Uani 1 1 d . . . . .
C13 C 0.5063(2) 0.53405(15) 1.04399(12) 0.0236(4) Uani 1 1 d . . . . .
C14 C 0.4825(2) 0.48166(14) 0.97946(12) 0.0217(4) Uani 1 1 d . . . . .
C15 C 0.2940(2) 0.54295(15) 0.81358(15) 0.0262(4) Uani 1 1 d . . . . .
C16 C 0.7677(2) 0.49774(15) 0.71326(12) 0.0200(4) Uani 1 1 d . . . . .
C17 C 0.7708(2) 0.27290(14) 0.86250(12) 0.0191(4) Uani 1 1 d . . . . .
C18 C 0.8676(2) 0.20680(16) 0.88968(14) 0.0248(4) Uani 1 1 d . . . . .
C19 C 0.3217(2) 0.27395(14) 0.88510(11) 0.0184(4) Uani 1 1 d . . . . .
C20 C 0.2357(2) 0.20512(14) 0.91868(13) 0.0195(4) Uani 1 1 d . . . . .
B1 B 0.5542(2) 0.09133(16) 1.00028(13) 0.0224(4) Uani 1 1 d . . . . .
F1 F 0.5496(2) 0.10189(11) 1.07944(8) 0.0470(4) Uani 1 1 d . . . . .
F2 F 0.67624(14) 0.05266(10) 0.97810(10) 0.0381(4) Uani 1 1 d . . . . .
F3 F 0.54586(14) 0.17631(8) 0.96565(7) 0.0276(3) Uani 1 1 d . . . . .
F4 F 0.44715(14) 0.03974(8) 0.97455(8) 0.0303(3) Uani 1 1 d . . . . .
B2 B 0.0314(2) 0.25729(15) 0.68986(14) 0.0220(4) Uani 1 1 d . . . . .
F5 F 0.1004(2) 0.21194(13) 0.74708(8) 0.0547(5) Uani 1 1 d . . . . .
F6 F -0.09678(16) 0.22342(12) 0.68176(16) 0.0656(6) Uani 1 1 d . . . . .
F7 F 0.10026(18) 0.24759(11) 0.62116(8) 0.0434(4) Uani 1 1 d . . . . .
F8 F 0.02121(16) 0.34699(9) 0.70812(9) 0.0398(4) Uani 1 1 d . . . . .
H1A H 0.673(3) 0.2780(16) 0.6928(14) 0.021(6) Uiso 1 1 d . . . . .
H2A H 0.637(3) 0.232(2) 0.5699(17) 0.036(8) Uiso 1 1 d . . . . .
H3A H 0.453(3) 0.280(2) 0.4993(18) 0.046(8) Uiso 1 1 d . . . . .
H4A H 0.306(3) 0.379(2) 0.5603(17) 0.036(8) Uiso 1 1 d . . . . .
H6A H 0.267(3) 0.4844(17) 0.6640(15) 0.022(6) Uiso 1 1 d . . . . .
H6B H 0.247(3) 0.4082(18) 0.7319(14) 0.022(6) Uiso 1 1 d . . . . .
H7A H 0.412(2) 0.6228(17) 0.7045(14) 0.022(6) Uiso 1 1 d . . . . .
H7B H 0.497(2) 0.5448(15) 0.6690(13) 0.014(5) Uiso 1 1 d . . . . .
H8A H 0.642(3) 0.6420(17) 0.7366(14) 0.019(6) Uiso 1 1 d . . . . .
H8B H 0.564(3) 0.6235(17) 0.8152(15) 0.027(6) Uiso 1 1 d . . . . .
H9A H 0.814(3) 0.5877(18) 0.8465(14) 0.023(6) Uiso 1 1 d . . . . .
H9B H 0.824(2) 0.4864(16) 0.8539(13) 0.013(5) Uiso 1 1 d . . . . .
H11A H 0.784(2) 0.6247(17) 0.9834(14) 0.019(6) Uiso 1 1 d . . . . .
H12A H 0.635(3) 0.6282(18) 1.0885(15) 0.027(7) Uiso 1 1 d . . . . .
H13A H 0.449(3) 0.5337(16) 1.0846(15) 0.026(6) Uiso 1 1 d . . . . .
H14A H 0.400(2) 0.4457(15) 0.9739(13) 0.015(5) Uiso 1 1 d . . . . .
H15A H 0.225(3) 0.581(2) 0.7864(18) 0.040(8) Uiso 1 1 d . . . . .
H15B H 0.340(3) 0.584(2) 0.8500(16) 0.032(7) Uiso 1 1 d . . . . .
H15C H 0.248(3) 0.499(2) 0.8397(18) 0.033(7) Uiso 1 1 d . . . . .
H16A H 0.834(3) 0.5473(17) 0.7095(14) 0.021(6) Uiso 1 1 d . . . . .
H16B H 0.719(3) 0.4948(19) 0.6677(17) 0.028(7) Uiso 1 1 d . . . . .
H16C H 0.814(3) 0.4429(17) 0.7243(15) 0.022(6) Uiso 1 1 d . . . . .
H18A H 0.816(3) 0.152(2) 0.914(2) 0.054(9) Uiso 1 1 d . . . . .
H18B H 0.922(3) 0.2328(19) 0.9275(17) 0.032(7) Uiso 1 1 d . . . . .
H18C H 0.919(3) 0.1870(19) 0.8485(18) 0.039(8) Uiso 1 1 d . . . . .
H20A H 0.175(3) 0.191(2) 0.8821(17) 0.035(8) Uiso 1 1 d . . . . .
H20B H 0.185(3) 0.2304(17) 0.9618(15) 0.022(6) Uiso 1 1 d . . . . .
H20C H 0.295(3) 0.160(2) 0.9356(17) 0.035(7) Uiso 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 N5 2.1114(18) . ?
Co1 N6 2.1145(18) . ?
Co1 N1 2.1342(17) . ?
Co1 N4 2.1365(17) . ?
Co1 N3 2.1609(17) . ?
Co1 N2 2.1665(17) . ?
N1 C5 1.345(3) . ?
N1 C1 1.347(3) . ?
N2 C15 1.478(3) . ?
N2 C6 1.481(3) . ?
N2 C7 1.492(3) . ?
N3 C16 1.480(2) . ?
N3 C9 1.483(3) . ?
N3 C8 1.491(3) . ?
N4 C14 1.346(3) . ?
N4 C10 1.349(3) . ?
N5 C17 1.132(3) . ?
N6 C19 1.141(3) . ?
C1 C2 1.386(3) . ?
C2 C3 1.382(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.396(3) . ?
C5 C6 1.504(3) . ?
C7 C8 1.520(3) . ?
C9 C10 1.505(3) . ?
C10 C11 1.386(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.386(3) . ?
C17 C18 1.455(3) . ?
C19 C20 1.457(3) . ?
B1 F1 1.381(3) . ?
B1 F4 1.384(3) . ?
B1 F2 1.391(3) . ?
B1 F3 1.409(3) . ?
B2 F6 1.372(3) . ?
B2 F7 1.378(3) . ?
B2 F5 1.381(3) . ?
B2 F8 1.384(3) . ?

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
N5 Co1 N6 91.13(6) . . ?
N5 Co1 N1 92.59(7) . . ?
N6 Co1 N1 91.31(7) . . ?
N5 Co1 N4 89.89(7) . . ?
N6 Co1 N4 92.68(7) . . ?
N1 Co1 N4 175.26(6) . . ?
N5 Co1 N3 93.06(7) . . ?
N6 Co1 N3 169.35(7) . . ?
N1 Co1 N3 98.27(6) . . ?
N4 Co1 N3 77.55(6) . . ?
N5 Co1 N2 169.92(7) . . ?
N6 Co1 N2 93.61(7) . . ?
N1 Co1 N2 78.42(7) . . ?
N4 Co1 N2 98.76(6) . . ?
N3 Co1 N2 83.83(6) . . ?
C5 N1 C1 118.67(18) . . ?
C5 N1 Co1 114.24(14) . . ?
C1 N1 Co1 127.02(15) . . ?
C15 N2 C6 109.15(17) . . ?
C15 N2 C7 110.94(16) . . ?
C6 N2 C7 109.82(17) . . ?
C15 N2 Co1 115.05(14) . . ?
C6 N2 Co1 106.43(13) . . ?
C7 N2 Co1 105.26(12) . . ?
C16 N3 C9 108.91(16) . . ?
C16 N3 C8 110.76(15) . . ?
C9 N3 C8 110.07(15) . . ?
C16 N3 Co1 115.64(13) . . ?
C9 N3 Co1 106.27(12) . . ?
C8 N3 Co1 105.01(12) . . ?
C14 N4 C10 118.26(17) . . ?
C14 N4 Co1 127.45(14) . . ?
C10 N4 Co1 114.19(12) . . ?
C17 N5 Co1 174.57(17) . . ?
C19 N6 Co1 172.22(17) . . ?
N1 C1 C2 122.0(2) . . ?
C3 C2 C1 119.4(2) . . ?
C4 C3 C2 118.9(2) . . ?
C3 C4 C5 119.1(2) . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 C6 116.26(18) . . ?
C4 C5 C6 121.8(2) . . ?
N2 C6 C5 110.88(17) . . ?
N2 C7 C8 110.48(16) . . ?
N3 C8 C7 109.77(16) . . ?
N3 C9 C10 109.46(16) . . ?
N4 C10 C11 122.37(18) . . ?
N4 C10 C9 115.87(17) . . ?
C11 C10 C9 121.75(18) . . ?
C12 C11 C10 119.0(2) . . ?
C13 C12 C11 118.81(19) . . ?
C12 C13 C14 119.21(19) . . ?
N4 C14 C13 122.31(19) . . ?
N5 C17 C18 178.9(2) . . ?
N6 C19 C20 179.2(2) . . ?
F1 B1 F4 111.01(19) . . ?
F1 B1 F2 110.52(19) . . ?
F4 B1 F2 109.93(18) . . ?
F1 B1 F3 108.51(18) . . ?
F4 B1 F3 108.78(17) . . ?
F2 B1 F3 108.01(18) . . ?
F6 B2 F7 109.2(2) . . ?
F6 B2 F5 110.3(2) . . ?
F7 B2 F5 108.94(18) . . ?
F6 B2 F8 108.36(19) . . ?
F7 B2 F8 109.61(19) . . ?
F5 B2 F8 110.43(19) . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_jyy44
_database_code_depnum_ccdc_archive 'CCDC 1586339'
_audit_update_record             
;
2017-11-17 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H38 B2 Co F8 N8'
_chemical_formula_weight         671.17

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   30.4582(16)
_cell_length_b                   20.3058(11)
_cell_length_c                   17.0511(9)
_cell_angle_alpha                90
_cell_angle_beta                 120.1779(7)
_cell_angle_gamma                90
_cell_volume                     9116.4(8)
_cell_formula_units_Z            12
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.02

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             4164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.614
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    0.644
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7760
_exptl_absorpt_correction_T_max  0.9450
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49816
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.547
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9317
_reflns_number_gt                8006
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1593P)²+157.6081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9317
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1226
_refine_ls_wR_factor_ref         0.3322
_refine_ls_wR_factor_gt          0.3233
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.013
_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 0.14390(3) 0.60305(4) 0.03168(5) 0.0218(2) Uani 1 1 d . . . . .
N1 N 0.08116(19) 0.5305(2) 0.0013(3) 0.0254(10) Uani 1 1 d . . . . .
N2 N 0.07971(18) 0.6712(2) -0.0196(4) 0.0266(10) Uani 1 1 d . . . . .
N3 N 0.12414(18) 0.6014(2) -0.1097(3) 0.0239(10) Uani 1 1 d . . . . .
N4 N 0.19355(19) 0.6858(2) 0.0383(4) 0.0279(11) Uani 1 1 d . . . . .
N5 N 0.1233(2) 0.4295(3) 0.0345(3) 0.0288(11) Uani 1 1 d . . . . .
N6 N 0.2374(3) 0.7155(3) 0.1910(4) 0.0479(16) Uani 1 1 d . . . . .
N7 N 0.1547(2) 0.6146(3) 0.1623(4) 0.0325(12) Uani 1 1 d . . . . .
N8 N 0.20239(19) 0.5349(3) 0.0617(4) 0.0301(11) Uani 1 1 d . . . . .
C1 C 0.0798(2) 0.4645(3) -0.0154(4) 0.0269(12) Uani 1 1 d . . . . .
C2 C 0.0346(3) 0.4352(3) -0.0838(4) 0.0341(14) Uani 1 1 d . . . . .
H2A H 0.0345 0.3904 -0.1001 0.041 Uiso 1 1 calc R U . . .
C3 C -0.0090(3) 0.4717(4) -0.1264(5) 0.0364(15) Uani 1 1 d . . . . .
H3A H -0.0395 0.4525 -0.1729 0.044 Uiso 1 1 calc R U . . .
C4 C -0.0087(2) 0.5372(3) -0.1014(4) 0.0333(14) Uani 1 1 d . . . . .
H4A H -0.0391 0.5622 -0.1274 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0365(2) 0.5646(3) -0.0389(4) 0.0279(12) Uani 1 1 d . . . . .
C6 C 0.0403(2) 0.6353(3) -0.0100(5) 0.0292(13) Uani 1 1 d . . . . .
H6A H 0.0071 0.6572 -0.0475 0.035 Uiso 1 1 calc R U . . .
H6B H 0.0487 0.6371 0.0540 0.035 Uiso 1 1 calc R U . . .
C7 C 0.0626(2) 0.6859(3) -0.1170(4) 0.0278(12) Uani 1 1 d . . . . .
H7A H 0.0814 0.7247 -0.1202 0.033 Uiso 1 1 calc R U . . .
H7B H 0.0260 0.6971 -0.1494 0.033 Uiso 1 1 calc R U . . .
C8 C 0.0714(2) 0.6279(3) -0.1633(4) 0.0275(12) Uani 1 1 d . . . . .
H8A H 0.0469 0.5926 -0.1722 0.033 Uiso 1 1 calc R U . . .
H8B H 0.0649 0.6418 -0.2238 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1613(2) 0.6462(3) -0.1151(4) 0.0290(13) Uani 1 1 d . . . . .
H9A H 0.1458 0.6641 -0.1775 0.035 Uiso 1 1 calc R U . . .
H9B H 0.1915 0.6204 -0.1033 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1779(2) 0.7026(3) -0.0495(4) 0.0289(13) Uani 1 1 d . . . . .
C11 C 0.1795(2) 0.7654(3) -0.0772(5) 0.0388(16) Uani 1 1 d . . . . .
H11A H 0.1685 0.7746 -0.1390 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1975(3) 0.8156(3) -0.0129(6) 0.0441(18) Uani 1 1 d . . . . .
H12A H 0.1975 0.8600 -0.0304 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2152(3) 0.7998(3) 0.0759(6) 0.0446(19) Uani 1 1 d . . . . .
H13A H 0.2276 0.8335 0.1206 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2153(2) 0.7336(3) 0.1018(5) 0.0361(15) Uani 1 1 d . . . . .
C15 C 0.0883(3) 0.7355(3) 0.0275(5) 0.0362(15) Uani 1 1 d . . . . .
H15A H 0.0565 0.7606 -0.0003 0.054 Uiso 1 1 calc R U . . .
H15B H 0.1142 0.7604 0.0223 0.054 Uiso 1 1 calc R U . . .
H15C H 0.0997 0.7279 0.0917 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1253(2) 0.5370(3) -0.1494(4) 0.0307(13) Uani 1 1 d . . . . .
H16A H 0.1114 0.5420 -0.2148 0.046 Uiso 1 1 calc R U . . .
H16B H 0.1049 0.5051 -0.1384 0.046 Uiso 1 1 calc R U . . .
H16C H 0.1605 0.5213 -0.1211 0.046 Uiso 1 1 calc R U . . .
C17 C 0.1241(3) 0.3603(3) 0.0097(5) 0.0386(15) Uani 1 1 d . . . . .
H17A H 0.1110 0.3571 -0.0558 0.058 Uiso 1 1 calc R U . . .
H17B H 0.1028 0.3339 0.0258 0.058 Uiso 1 1 calc R U . . .
H17C H 0.1591 0.3438 0.0425 0.058 Uiso 1 1 calc R U . . .
C18 C 0.1521(3) 0.4399(3) 0.1332(4) 0.0327(13) Uani 1 1 d . . . . .
H18A H 0.1522 0.4869 0.1464 0.049 Uiso 1 1 calc R U . . .
H18B H 0.1871 0.4246 0.1573 0.049 Uiso 1 1 calc R U . . .
H18C H 0.1362 0.4150 0.1616 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2645(3) 0.6536(5) 0.2204(5) 0.062(3) Uani 1 1 d . . . . .
H19A H 0.2528 0.6240 0.1683 0.093 Uiso 1 1 calc R U . . .
H19B H 0.2582 0.6333 0.2660 0.093 Uiso 1 1 calc R U . . .
H19C H 0.3010 0.6616 0.2469 0.093 Uiso 1 1 calc R U . . .
C20 C 0.2581(4) 0.7666(5) 0.2613(7) 0.067(3) Uani 1 1 d . . . . .
H20A H 0.2345 0.8039 0.2422 0.101 Uiso 1 1 calc R U . . .
H20B H 0.2909 0.7815 0.2704 0.101 Uiso 1 1 calc R U . . .
H20C H 0.2627 0.7486 0.3182 0.101 Uiso 1 1 calc R U . . .
C21 C 0.1552(3) 0.6235(4) 0.2287(5) 0.0426(17) Uani 1 1 d . . . . .
C22 C 0.1542(5) 0.6367(5) 0.3113(7) 0.076(3) Uani 1 1 d . . . . .
H22A H 0.1668 0.6814 0.3324 0.115 Uiso 1 1 calc R U . . .
H22B H 0.1759 0.6049 0.3580 0.115 Uiso 1 1 calc R U . . .
H22C H 0.1193 0.6329 0.2993 0.115 Uiso 1 1 calc R U . . .
C23 C 0.2312(3) 0.4962(4) 0.0693(5) 0.0398(16) Uani 1 1 d . . . . .
C24 C 0.2675(5) 0.4450(6) 0.0773(9) 0.084(4) Uani 1 1 d . . . . .
H24A H 0.2545 0.4016 0.0810 0.126 Uiso 1 1 calc R U . . .
H24B H 0.3003 0.4527 0.1321 0.126 Uiso 1 1 calc R U . . .
H24C H 0.2717 0.4465 0.0240 0.126 Uiso 1 1 calc R U . . .
Co2 Co 0.5000 0.47413(8) 0.2500 0.0517(4) Uani 1 2 d S T P A .
N9 N 0.5310(3) 0.4795(3) 0.1570(5) 0.0508(16) Uani 1 1 d . . . . .
N10 N 0.4530(4) 0.5542(4) 0.1654(6) 0.069(2) Uani 1 1 d . . . . .
N11 N 0.5884(4) 0.3922(5) 0.1971(7) 0.085(3) Uani 1 1 d . . . . .
N12 N 0.5558(3) 0.4082(4) 0.3413(6) 0.064(2) Uani 1 1 d . . . . .
C25 C 0.5754(4) 0.4537(5) 0.1680(7) 0.064(2) Uiso 1 1 d . . . . .
C26 C 0.6081(6) 0.4964(7) 0.1485(9) 0.091(4) Uiso 1 1 d . . . . .
H26A H 0.6410 0.4822 0.1626 0.109 Uiso 1 1 calc R U . . .
C27 C 0.5906(6) 0.5544(8) 0.1110(10) 0.102(4) Uiso 1 1 d . . . . .
H27A H 0.6120 0.5822 0.1000 0.122 Uiso 1 1 calc R U . . .
C28 C 0.5435(5) 0.5764(8) 0.0875(10) 0.093(4) Uiso 1 1 d . . . . .
H28A H 0.5306 0.6166 0.0555 0.112 Uiso 1 1 calc R U . . .
C29 C 0.5149(4) 0.5372(5) 0.1125(7) 0.064(2) Uiso 1 1 d . . . . .
C30 C 0.4610(5) 0.5574(6) 0.0868(8) 0.078(3) Uiso 1 1 d . . . . .
H30A H 0.4545 0.6029 0.0627 0.094 Uiso 1 1 calc R U . . .
H30B H 0.4364 0.5280 0.0383 0.094 Uiso 1 1 calc R U . . .
C31 C 0.4718(5) 0.6158(7) 0.2203(9) 0.087(3) Uiso 1 1 d . . . . .
H31A H 0.4559 0.6203 0.2584 0.104 Uiso 1 1 calc R U . . .
H31B H 0.4614 0.6542 0.1790 0.104 Uiso 1 1 calc R U . . .
C32 C 0.4004(12) 0.5572(17) 0.153(2) 0.093(9) Uiso 0.5 1 d . . P A 1
H32A H 0.3859 0.6010 0.1316 0.140 Uiso 0.5 1 calc R U P A 1
H32B H 0.4024 0.5485 0.2116 0.140 Uiso 0.5 1 calc R U P A 1
H32C H 0.3788 0.5239 0.1090 0.140 Uiso 0.5 1 calc R U P A 1
C32B C 0.3977(11) 0.5391(16) 0.121(2) 0.086(8) Uiso 0.5 1 d . . P A 2
H32D H 0.3793 0.5647 0.0647 0.129 Uiso 0.5 1 calc R U P A 2
H32E H 0.3851 0.5505 0.1618 0.129 Uiso 0.5 1 calc R U P A 2
H32F H 0.3923 0.4920 0.1064 0.129 Uiso 0.5 1 calc R U P A 2
C33 C 0.6357(5) 0.3660(7) 0.2077(10) 0.096(4) Uiso 1 1 d . . . . .
H33A H 0.6628 0.3986 0.2382 0.144 Uiso 1 1 calc R U . . .
H33B H 0.6312 0.3560 0.1478 0.144 Uiso 1 1 calc R U . . .
H33C H 0.6449 0.3256 0.2441 0.144 Uiso 1 1 calc R U . . .
C34 C 0.5495(4) 0.3424(6) 0.1717(8) 0.075(3) Uiso 1 1 d . . . . .
H34A H 0.5197 0.3619 0.1701 0.113 Uiso 1 1 calc R U . . .
H34B H 0.5626 0.3065 0.2163 0.113 Uiso 1 1 calc R U . . .
H34C H 0.5400 0.3249 0.1116 0.113 Uiso 1 1 calc R U . . .
C35 C 0.5848(4) 0.3709(5) 0.3965(7) 0.065(2) Uiso 1 1 d . . . . .
C36 C 0.6203(4) 0.3286(6) 0.4643(8) 0.076(3) Uiso 1 1 d . . . . .
H36A H 0.6528 0.3517 0.4995 0.113 Uiso 1 1 calc R U . . .
H36B H 0.6252 0.2895 0.4359 0.113 Uiso 1 1 calc R U . . .
H36C H 0.6077 0.3153 0.5047 0.113 Uiso 1 1 calc R U . . .
B1 B 0.2277(4) 1.0079(5) 0.6232(8) 0.054(2) Uani 1 1 d . . . . .
F1 F 0.2247(3) 1.0468(4) 0.6838(5) 0.0657(19) Uiso 0.75 1 d . . P B 1
F2 F 0.2758(4) 0.9719(5) 0.6677(7) 0.093(3) Uiso 0.75 1 d . . P B 1
F3 F 0.1906(4) 0.9608(4) 0.5819(6) 0.077(2) Uiso 0.75 1 d . . P B 1
F4 F 0.2318(3) 1.0436(4) 0.5566(6) 0.0673(19) Uiso 0.75 1 d . . P B 1
F1B F 0.2251(10) 1.0070(15) 0.7109(19) 0.082(7) Uiso 0.25 1 d . . P B 2
F2B F 0.2591(14) 1.0386(17) 0.624(2) 0.104(9) Uiso 0.25 1 d . . P B 2
F3B F 0.2285(16) 0.944(2) 0.627(3) 0.118(11) Uiso 0.25 1 d . . P B 2
F4B F 0.1799(11) 1.0336(15) 0.559(2) 0.090(8) Uiso 0.25 1 d . . P B 2
B2 B 0.4248(3) 0.7477(5) 0.3507(5) 0.0386(17) Uani 1 1 d . . . . .
F5 F 0.41792(18) 0.8159(2) 0.3440(3) 0.0525(11) Uiso 1 1 d . . . . .
F6 F 0.4585(3) 0.7333(4) 0.4391(5) 0.0667(19) Uiso 0.75 1 d . . P C 1
F7 F 0.3805(3) 0.7188(4) 0.3213(5) 0.0646(18) Uiso 0.75 1 d . . P C 1
F8 F 0.4466(3) 0.7357(4) 0.2977(5) 0.0665(18) Uiso 0.75 1 d . . P C 1
F6B F 0.3986(11) 0.7218(14) 0.397(2) 0.086(7) Uiso 0.25 1 d . . P C 2
F7B F 0.3899(9) 0.7006(13) 0.2773(17) 0.073(6) Uiso 0.25 1 d . . P C 2
F8B F 0.4724(10) 0.7222(13) 0.3799(18) 0.078(7) Uiso 0.25 1 d . . P C 2
B3 B 0.5000 0.2018(9) 0.2500 0.069(4) Uani 1 2 d S T P . .
F9 F 0.4653(3) 0.1634(4) 0.2552(5) 0.100(2) Uiso 1 1 d . . . . .
F10 F 0.4723(3) 0.2425(5) 0.1750(6) 0.114(3) Uiso 1 1 d . . . . .
B4 B 0.2500 0.7500 0.5000 0.078(5) Uani 1 2 d S . P . .
F11 F 0.2055(5) 0.7762(7) 0.4071(9) 0.108(4) Uiso 0.6667 1 d . . P . .
F12 F 0.2419(5) 0.8033(7) 0.5538(9) 0.106(4) Uiso 0.6667 1 d . . P . .
F13 F 0.2204(5) 0.7122(7) 0.5098(9) 0.115(4) Uiso 0.6667 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N7 2.095(6) . ?
Co1 N8 2.106(6) . ?
Co1 N3 2.172(5) . ?
Co1 N2 2.187(5) . ?
Co1 N4 2.225(5) . ?
Co1 N1 2.258(5) . ?
N1 C5 1.365(8) . ?
N1 C1 1.366(8) . ?
N2 C6 1.481(7) . ?
N2 C15 1.487(8) . ?
N2 C7 1.499(8) . ?
N3 C16 1.480(8) . ?
N3 C9 1.490(7) . ?
N3 C8 1.494(7) . ?
N4 C14 1.355(8) . ?
N4 C10 1.365(8) . ?
N5 C1 1.360(8) . ?
N5 C18 1.470(8) . ?
N5 C17 1.472(8) . ?
N6 C14 1.369(10) . ?
N6 C19 1.450(13) . ?
N6 C20 1.466(10) . ?
N7 C21 1.139(9) . ?
N8 C23 1.136(9) . ?
C1 C2 1.413(9) . ?
C2 C3 1.370(10) . ?
C3 C4 1.394(10) . ?
C4 C5 1.365(9) . ?
C5 C6 1.503(9) . ?
C7 C8 1.515(9) . ?
C9 C10 1.500(9) . ?
C10 C11 1.370(9) . ?
C11 C12 1.392(11) . ?
C12 C13 1.366(12) . ?
C13 C14 1.414(11) . ?
C21 C22 1.447(11) . ?
C23 C24 1.473(11) . ?
Co2 N12 2.107(8) 2_655 ?
Co2 N12 2.107(8) . ?
Co2 N10 2.168(8) . ?
Co2 N10 2.168(8) 2_655 ?
Co2 N9 2.217(7) 2_655 ?
Co2 N9 2.217(7) . ?
N9 C29 1.346(12) . ?
N9 C25 1.373(12) . ?
N10 C30 1.479(14) . ?
N10 C32B 1.49(3) . ?
N10 C31 1.493(15) . ?
N10 C32 1.51(3) . ?
N11 C25 1.329(14) . ?
N11 C34 1.450(16) . ?
N11 C33 1.460(17) . ?
N12 C35 1.186(13) . ?
C25 C26 1.478(17) . ?
C26 C27 1.32(2) . ?
C27 C28 1.355(19) . ?
C28 C29 1.396(17) . ?
C29 C30 1.529(15) . ?
C31 C31 1.49(2) 2_655 ?
C35 C36 1.410(15) . ?
B1 F2B 1.13(4) . ?
B1 F3B 1.30(4) . ?
B1 F1 1.340(13) . ?
B1 F3 1.371(14) . ?
B1 F4 1.405(13) . ?
B1 F4B 1.41(3) . ?
B1 F2 1.462(15) . ?
B1 F1B 1.54(3) . ?
B2 F7 1.319(11) . ?
B2 F6 1.361(11) . ?
B2 F8B 1.37(3) . ?
B2 F8 1.386(11) . ?
B2 F5 1.399(10) . ?
B2 F6B 1.48(3) . ?
B2 F7B 1.51(3) . ?
B3 F9 1.351(13) . ?
B3 F9 1.351(13) 2_655 ?
B3 F10 1.395(14) . ?
B3 F10 1.395(14) 2_655 ?
B4 F13 1.257(14) 7_566 ?
B4 F13 1.257(14) . ?
B4 F12 1.516(13) . ?
B4 F12 1.516(13) 7_566 ?
B4 F11 1.572(13) . ?
B4 F11 1.572(13) 7_566 ?

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
N7 Co1 N8 98.8(2) . . ?
N7 Co1 N3 171.8(2) . . ?
N8 Co1 N3 89.3(2) . . ?
N7 Co1 N2 89.2(2) . . ?
N8 Co1 N2 171.9(2) . . ?
N3 Co1 N2 82.68(19) . . ?
N7 Co1 N4 97.0(2) . . ?
N8 Co1 N4 90.77(19) . . ?
N3 Co1 N4 82.51(19) . . ?
N2 Co1 N4 89.47(18) . . ?
N7 Co1 N1 88.78(19) . . ?
N8 Co1 N1 98.2(2) . . ?
N3 Co1 N1 90.31(18) . . ?
N2 Co1 N1 80.67(19) . . ?
N4 Co1 N1 168.49(19) . . ?
C5 N1 C1 118.4(5) . . ?
C5 N1 Co1 107.4(4) . . ?
C1 N1 Co1 128.4(4) . . ?
C6 N2 C15 107.7(5) . . ?
C6 N2 C7 111.7(5) . . ?
C15 N2 C7 107.0(5) . . ?
C6 N2 Co1 104.8(4) . . ?
C15 N2 Co1 117.5(4) . . ?
C7 N2 Co1 108.2(3) . . ?
C16 N3 C9 108.6(5) . . ?
C16 N3 C8 107.8(5) . . ?
C9 N3 C8 111.0(4) . . ?
C16 N3 Co1 117.6(4) . . ?
C9 N3 Co1 105.3(4) . . ?
C8 N3 Co1 106.6(3) . . ?
C14 N4 C10 117.2(6) . . ?
C14 N4 Co1 129.0(4) . . ?
C10 N4 Co1 106.2(4) . . ?
C1 N5 C18 118.4(5) . . ?
C1 N5 C17 118.0(5) . . ?
C18 N5 C17 112.3(5) . . ?
C14 N6 C19 119.6(7) . . ?
C14 N6 C20 119.2(7) . . ?
C19 N6 C20 113.3(7) . . ?
C21 N7 Co1 172.4(6) . . ?
C23 N8 Co1 173.3(6) . . ?
N5 C1 N1 117.6(5) . . ?
N5 C1 C2 122.4(6) . . ?
N1 C1 C2 120.1(6) . . ?
C3 C2 C1 119.5(6) . . ?
C2 C3 C4 119.9(6) . . ?
C5 C4 C3 118.5(6) . . ?
N1 C5 C4 123.0(6) . . ?
N1 C5 C6 115.3(5) . . ?
C4 C5 C6 121.8(6) . . ?
N2 C6 C5 111.6(5) . . ?
N2 C7 C8 111.5(5) . . ?
N3 C8 C7 112.3(5) . . ?
N3 C9 C10 113.7(5) . . ?
N4 C10 C11 123.9(6) . . ?
N4 C10 C9 115.3(5) . . ?
C11 C10 C9 120.7(6) . . ?
C10 C11 C12 118.6(7) . . ?
C13 C12 C11 118.7(6) . . ?
C12 C13 C14 120.4(7) . . ?
N4 C14 N6 117.7(6) . . ?
N4 C14 C13 120.6(7) . . ?
N6 C14 C13 121.7(7) . . ?
N7 C21 C22 177.7(10) . . ?
N8 C23 C24 178.4(10) . . ?
N12 Co2 N12 101.1(5) 2_655 . ?
N12 Co2 N10 88.1(4) 2_655 . ?
N12 Co2 N10 170.3(4) . . ?
N12 Co2 N10 170.3(4) 2_655 2_655 ?
N12 Co2 N10 88.1(4) . 2_655 ?
N10 Co2 N10 82.9(5) . 2_655 ?
N12 Co2 N9 94.9(3) 2_655 2_655 ?
N12 Co2 N9 88.7(3) . 2_655 ?
N10 Co2 N9 93.6(3) . 2_655 ?
N10 Co2 N9 82.1(3) 2_655 2_655 ?
N12 Co2 N9 88.7(3) 2_655 . ?
N12 Co2 N9 94.9(3) . . ?
N10 Co2 N9 82.1(3) . . ?
N10 Co2 N9 93.6(3) 2_655 . ?
N9 Co2 N9 174.3(3) 2_655 . ?
C29 N9 C25 117.5(8) . . ?
C29 N9 Co2 106.4(6) . . ?
C25 N9 Co2 128.9(6) . . ?
C30 N10 C32B 101.9(14) . . ?
C30 N10 C31 110.1(10) . . ?
C32B N10 C31 118.2(14) . . ?
C30 N10 C32 121.5(15) . . ?
C31 N10 C32 95.6(15) . . ?
C30 N10 Co2 106.4(6) . . ?
C32B N10 Co2 112.6(13) . . ?
C31 N10 Co2 107.1(7) . . ?
C32 N10 Co2 114.9(14) . . ?
C25 N11 C34 119.9(10) . . ?
C25 N11 C33 118.8(11) . . ?
C34 N11 C33 112.9(10) . . ?
C35 N12 Co2 174.3(8) . . ?
N11 C25 N9 120.0(10) . . ?
N11 C25 C26 121.7(11) . . ?
N9 C25 C26 118.4(10) . . ?
C27 C26 C25 118.6(14) . . ?
C26 C27 C28 123.2(16) . . ?
C27 C28 C29 116.8(14) . . ?
N9 C29 C28 124.3(11) . . ?
N9 C29 C30 115.4(9) . . ?
C28 C29 C30 120.3(11) . . ?
N10 C30 C29 111.8(9) . . ?
N10 C31 C31 112.0(8) . 2_655 ?
N12 C35 C36 177.9(13) . . ?
F2B B1 F3B 124(3) . . ?
F1 B1 F3 116.7(9) . . ?
F1 B1 F4 112.8(8) . . ?
F3 B1 F4 109.3(9) . . ?
F2B B1 F4B 110(2) . . ?
F3B B1 F4B 113(2) . . ?
F1 B1 F2 109.4(9) . . ?
F3 B1 F2 105.7(8) . . ?
F4 B1 F2 101.7(9) . . ?
F2B B1 F1B 116(2) . . ?
F3B B1 F1B 87(2) . . ?
F4B B1 F1B 103.2(17) . . ?
F7 B2 F6 112.6(8) . . ?
F7 B2 F8 114.1(8) . . ?
F6 B2 F8 110.1(7) . . ?
F7 B2 F5 109.0(7) . . ?
F6 B2 F5 107.5(7) . . ?
F8B B2 F5 119.4(13) . . ?
F8 B2 F5 102.8(7) . . ?
F8B B2 F6B 115.4(17) . . ?
F5 B2 F6B 107.2(13) . . ?
F8B B2 F7B 103.8(16) . . ?
F5 B2 F7B 123.1(11) . . ?
F6B B2 F7B 82.7(15) . . ?
F9 B3 F9 109.6(15) . 2_655 ?
F9 B3 F10 105.7(5) . . ?
F9 B3 F10 114.5(5) 2_655 . ?
F9 B3 F10 114.5(5) . 2_655 ?
F9 B3 F10 105.7(5) 2_655 2_655 ?
F10 B3 F10 107.2(15) . 2_655 ?
F13 B4 F13 180.0(14) 7_566 . ?
F13 B4 F12 89.4(8) 7_566 . ?
F13 B4 F12 90.6(8) . . ?
F13 B4 F12 90.6(8) 7_566 7_566 ?
F13 B4 F12 89.4(8) . 7_566 ?
F12 B4 F12 180.0 . 7_566 ?
F13 B4 F11 88.4(8) 7_566 . ?
F13 B4 F11 91.6(8) . . ?
F12 B4 F11 92.8(7) . . ?
F12 B4 F11 87.2(7) 7_566 . ?
F13 B4 F11 91.6(8) 7_566 7_566 ?
F13 B4 F11 88.4(8) . 7_566 ?
F12 B4 F11 87.2(7) . 7_566 ?
F12 B4 F11 92.8(7) 7_566 7_566 ?
F11 B4 F11 180.0 . 7_566 ?

_refine_diff_density_max         2.573
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.157

