# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1866426'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'[{tris(1-methylimidazol-2-ylidene-3-yl)phenylborato}(acetylacetonato)(1-methylimidazole)cobalt(III)] triflate H2O'
_chemical_name_common            
;
[{PhB(MeIm)3}Co(acac)(MeImH)]OTf H2O
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H33 B Co N8 O2, C F3 O3 S, H2 O'
_chemical_formula_sum            'C28 H35 B Co F3 N8 O6 S'
_chemical_formula_weight         738.44

# start Validation Reply Form
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference F4       --C28              0.21 Ang.  
RESPONSE: Due to disorder of the OTf anion.
;
_vrf_PLAT243_shelx               
;
PROBLEM: High   'Solvent' Ueq as Compared to Neighbors of         O3 Check 
RESPONSE: Due to disorder of the OTf anion.
;
_vrf_PLAT906_shelx               
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.359 Check 
RESPONSE: Due to low quality of the crystal.
;
_vrf_PLAT911_shelx               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         31 Report
RESPONSE: Due to low quality of the crystal.
;
_vrf_PLAT913_shelx               
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          4 Note  
RESPONSE: Due to low quality of the crystal.
;
_vrf_PLAT976_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.54A   From O6             -1.35 eA-3  
RESPONSE: Due to disorder of the OTf anion and H2O.
;

_vrf_PLAT002_shelx               
;
PROBLEM: Number of Distance or Angle Restraints on AtSite         11 Note  
RESPONSE: Due to disorder of the OTf anion and H2O.
;
_vrf_PLAT003_shelx               
;
PROBLEM: Number of Uiso or Uij Restrained non-H Atoms ...          7 Report 
RESPONSE: Due to disorder of the OTf anion and H2O.
;
_vrf_PLAT007_shelx               
;
PROBLEM: Number of Unrefined Donor-H Atoms ..............          1 Report  
RESPONSE: Due to disorder of the OTf anion and H2O.
;
_vrf_PLAT083_shelx               
;
PROBLEM: SHELXL Second Parameter in WGHT  Unusually Large      11.84 Why ?   
RESPONSE: Due to low quality of the crystal
;
_vrf_PLAT172_shelx               
;
PROBLEM: The CIF-Embedded .res File Contains DFIX Records          6 Report  
RESPONSE: Due to disorder of the OTf anion.
;
_vrf_PLAT173_shelx               
;
PROBLEM: The CIF-Embedded .res File Contains DANG Records          6 Report  
RESPONSE: Due to disorder of the OTf anion.
;
_vrf_PLAT178_shelx               
;
PROBLEM: The CIF-Embedded .res File Contains SIMU Records          3 Report  
RESPONSE: Due to disorder of the OTf anion.
;
_vrf_PLAT244_shelx               
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C28 Check  
RESPONSE: Due to disorder of the OTf anion.
;
_vrf_PLAT300_shelx               
;
PROBLEM: Atom Site Occupancy of S2         Constrained at        0.1 Check  
RESPONSE: Due to disorder of the OTf anion.
;
_vrf_PLAT302_shelx               
;
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2  )        63% Note  
RESPONSE: Due to disorder of the OTf anion.
;
_vrf_PLAT432_shelx               
;
PROBLEM: Short Inter X...Y Contact  S2       ..O6               2.92 Ang.  
x,y,z  =      1_555 Check 
RESPONSE: Due to disorder of the OTf anion and H2O.
;
_vrf_PLAT794_shelx               
;
PROBLEM: Tentative Bond Valency for Co1       (III)     .       2.73 Info  
RESPONSE: checked
;
_vrf_PLAT860_shelx               
;
PROBLEM: Number of Least-Squares Restraints .............         30 Note  
RESPONSE: Due to disorder of the OTf anion.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          4 Note  
RESPONSE: Due to overlap with direct beam stopper.
;
_vrf_PLAT912_shelx               
;
PROBLEM: Missing # of FCF Reflections Above STh/L=  0.600          7 Note  
RESPONSE: Due to low quality of the crystal
;
_vrf_PLAT978_shelx               
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          4 Info  
RESPONSE: checked
;


# end Validation Reply Form


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'
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'
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 '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                   24.1934(16)
_cell_length_b                   13.0996(6)
_cell_length_c                   21.9782(16)
_cell_angle_alpha                90
_cell_angle_beta                 115.652(2)
_cell_angle_gamma                90
_cell_volume                     6278.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7163
_cell_measurement_theta_min      1.8135
_cell_measurement_theta_max      27.4855

_diffrn_special_details          
;
 ?
;
_diffrn_source_power             3.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           60.0000


_diffrn_radiation_source         'Rotating Anode'

_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn70 (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            7487
_diffrn_number_total             7487
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/detI    0.0418
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -115.0000 - 65.0000
	     Image width: 0.3000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 54.7612
	          2theta: -25.1625
scan:
	Number of images: 600
	           Slice: -115.0000 - 65.0000
	     Image width: 0.3000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 54.7612
	          2theta: -25.1625
scan:
	Number of images: 600
	           Slice: -115.0000 - 65.0000
	     Image width: 0.3000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 54.7612
	          2theta: -25.1625

;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_orient_matrix_UB_11      0.0204
_diffrn_orient_matrix_UB_12      -0.0317
_diffrn_orient_matrix_UB_13      0.0261
_diffrn_orient_matrix_UB_21      0.0681
_diffrn_orient_matrix_UB_22      0.0305
_diffrn_orient_matrix_UB_23      -0.0160
_diffrn_orient_matrix_UB_31      0.0059
_diffrn_orient_matrix_UB_32      0.0122
_diffrn_orient_matrix_UB_33      0.0486
_diffrn_orient_matrix_type       d*Trek


_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             3056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.688
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.7551
_exptl_absorpt_process_details   
;Numerical (Based on real shape of the crystal) absorption
correction was parformed on CrystalClear (Rigaku Inc., 2007)
with NUMABS method.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_type           MoK\a
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.095
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7176
_reflns_number_gt                6734
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        
'CrystalClear (Rigaku Inc., 2007), SORTAV (Blessing, 1995)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0829P)²+11.8380P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7176
_refine_ls_number_parameters     481
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.077
_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 0.16525(2) 0.10961(2) 0.68258(2) 0.01685(10) Uani 1 1 d . . . . .
S1 S 0.11739(4) 0.57017(6) 0.94923(4) 0.03643(18) Uani 0.9 1 d . . P A 1
O2 O 0.21328(7) 0.00033(11) 0.66712(8) 0.0221(3) Uani 1 1 d . . . . .
N8 N 0.21693(8) 0.21558(13) 0.66681(9) 0.0198(3) Uani 1 1 d . . . . .
N7 N 0.26621(9) 0.30908(14) 0.62308(9) 0.0235(4) Uani 1 1 d . . . . .
O1 O 0.10737(7) 0.11029(11) 0.58754(8) 0.0216(3) Uani 1 1 d . . . . .
N6 N 0.20050(9) 0.11753(13) 0.82621(9) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.11724(9) 0.01210(15) 0.70627(10) 0.0181(4) Uani 1 1 d . . . . .
N3 N 0.09358(8) 0.30206(13) 0.66381(9) 0.0204(4) Uani 1 1 d . . . . .
O5 O 0.13312(12) 0.66965(18) 0.97621(12) 0.0539(6) Uani 1 1 d D . . . .
N1 N 0.09584(8) -0.08263(14) 0.68321(9) 0.0210(4) Uani 1 1 d . . . . .
N5 N 0.28164(8) 0.09569(14) 0.80924(10) 0.0222(4) Uani 1 1 d . . . . .
C9 C 0.22027(10) 0.11036(14) 0.77708(11) 0.0189(4) Uani 1 1 d . . . . .
N4 N 0.10800(8) 0.21572(13) 0.75338(9) 0.0188(3) Uani 1 1 d . . . . .
C26 C 0.27082(10) 0.35827(17) 0.68014(11) 0.0240(4) Uani 1 1 d . . . . .
H26 H 0.2914 0.4209 0.6975 0.029 Uiso 1 1 calc R U . . .
C25 C 0.24074(10) 0.30112(16) 0.70690(11) 0.0222(4) Uani 1 1 d . . . . .
H25 H 0.2365 0.3168 0.7469 0.027 Uiso 1 1 calc R U . . .
F3 F 0.06242(14) 0.5094(2) 0.82293(15) 0.0684(8) Uani 0.9 1 d . U P A 1
C3 C 0.07142(11) -0.12709(17) 0.72299(12) 0.0240(4) Uani 1 1 d . . . . .
H3 H 0.0538 -0.1932 0.7173 0.029 Uiso 1 1 calc R U . . .
N2 N 0.10471(8) 0.02743(13) 0.76053(9) 0.0191(3) Uani 1 1 d . . . . .
C10 C 0.24951(11) 0.10342(16) 0.88851(11) 0.0240(4) Uani 1 1 d . . . . .
H10 H 0.2479 0.1028 0.9309 0.029 Uiso 1 1 calc R U . . .
C22 C 0.20896(11) -0.02740(17) 0.60964(12) 0.0255(4) Uani 1 1 d . . . . .
C16 C 0.06349(12) 0.21202(19) 0.95521(12) 0.0290(5) Uani 1 1 d . . . . .
H16 H 0.0486 0.2339 0.9866 0.035 Uiso 1 1 calc R U . . .
C5 C 0.11923(9) 0.21597(15) 0.69850(10) 0.0180(4) Uani 1 1 d . . . . .
C7 C 0.06588(10) 0.35601(17) 0.69733(12) 0.0247(4) Uani 1 1 d . . . . .
H7 H 0.0445 0.4190 0.6836 0.030 Uiso 1 1 calc R U . . .
C2 C 0.07736(10) -0.05897(16) 0.77146(11) 0.0227(4) Uani 1 1 d . . . . .
H2 H 0.0650 -0.0686 0.8066 0.027 Uiso 1 1 calc R U . . .
C6 C 0.07497(10) 0.30225(16) 0.75309(12) 0.0235(4) Uani 1 1 d . . . . .
H6 H 0.0613 0.3203 0.7861 0.028 Uiso 1 1 calc R U . . .
C24 C 0.23309(10) 0.22390(17) 0.61679(11) 0.0230(4) Uani 1 1 d . . . . .
H24 H 0.2227 0.1760 0.5811 0.028 Uiso 1 1 calc R U . . .
O6 O -0.04787(11) 0.60671(16) 0.94026(9) 0.0549(6) Uani 1 1 d D . . . .
F1 F 0.12275(16) 0.6353(3) 0.83975(13) 0.0790(9) Uani 0.9 1 d . U P A 1
O3 O 0.06696(13) 0.5229(2) 0.95789(15) 0.0631(7) Uani 1 1 d D . . . .
C23 C 0.25409(13) -0.10720(18) 0.61126(15) 0.0337(6) Uani 1 1 d . . . . .
H23A H 0.2930 -0.0971 0.6513 0.051 Uiso 1 1 calc R U . . .
H23B H 0.2609 -0.1015 0.5706 0.051 Uiso 1 1 calc R U . . .
H23C H 0.2378 -0.1751 0.6129 0.051 Uiso 1 1 calc R U . . .
C13 C 0.10852(10) 0.14673(16) 0.86250(10) 0.0207(4) Uani 1 1 d . . . . .
C20 C 0.11613(11) 0.07146(17) 0.53919(11) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.09211(11) 0.33788(17) 0.60010(11) 0.0260(4) Uani 1 1 d . . . . .
H8A H 0.1269 0.3837 0.6094 0.039 Uiso 1 1 calc R U . . .
H8B H 0.0537 0.3747 0.5744 0.039 Uiso 1 1 calc R U . . .
H8C H 0.0948 0.2793 0.5738 0.039 Uiso 1 1 calc R U . . .
C17 C 0.12065(12) 0.2429(2) 0.96224(12) 0.0315(5) Uani 1 1 d . . . . .
H17 H 0.1450 0.2866 0.9985 0.038 Uiso 1 1 calc R U . . .
C27 C 0.28959(12) 0.3454(2) 0.57579(13) 0.0322(5) Uani 1 1 d . . . . .
H27A H 0.3046 0.2873 0.5591 0.048 Uiso 1 1 calc R U . . .
H27B H 0.3233 0.3935 0.5988 0.048 Uiso 1 1 calc R U . . .
H27C H 0.2566 0.3797 0.5377 0.048 Uiso 1 1 calc R U . . .
C4 C 0.10040(11) -0.13864(18) 0.62809(12) 0.0273(5) Uani 1 1 d . . . . .
H4A H 0.0939 -0.0916 0.5909 0.041 Uiso 1 1 calc R U . . .
H4B H 0.0691 -0.1923 0.6121 0.041 Uiso 1 1 calc R U . . .
H4C H 0.1412 -0.1695 0.6442 0.041 Uiso 1 1 calc R U . . .
C18 C 0.14245(11) 0.21062(18) 0.91676(12) 0.0269(5) Uani 1 1 d . . . . .
H18 H 0.1819 0.2327 0.9226 0.032 Uiso 1 1 calc R U . . .
C11 C 0.29993(11) 0.09068(18) 0.87819(12) 0.0273(5) Uani 1 1 d . . . . .
H11 H 0.3405 0.0802 0.9119 0.033 Uiso 1 1 calc R U . . .
C21 C 0.16502(11) 0.00806(17) 0.54688(12) 0.0270(5) Uani 1 1 d . . . . .
H21 H 0.1689 -0.0124 0.5074 0.032 Uiso 1 1 calc R U . . .
C14 C 0.04995(10) 0.11858(16) 0.85576(11) 0.0230(4) Uani 1 1 d . . . . .
H14 H 0.0245 0.0776 0.8184 0.028 Uiso 1 1 calc R U . . .
O4 O 0.16709(12) 0.5022(2) 0.96017(14) 0.0559(7) Uani 0.9 1 d . . P A 1
C15 C 0.02827(11) 0.14886(18) 0.90193(12) 0.0261(5) Uani 1 1 d . . . . .
H15 H -0.0108 0.1263 0.8970 0.031 Uiso 1 1 calc R U . . .
F2 F 0.03569(15) 0.6572(3) 0.84106(14) 0.0867(9) Uani 0.9 1 d . U P A 1
C12 C 0.32527(11) 0.0827(2) 0.77976(13) 0.0305(5) Uani 1 1 d . . . . .
H12A H 0.3247 0.0115 0.7658 0.046 Uiso 1 1 calc R U . . .
H12B H 0.3666 0.1005 0.8134 0.046 Uiso 1 1 calc R U . . .
H12C H 0.3136 0.1274 0.7404 0.046 Uiso 1 1 calc R U . . .
C19 C 0.06778(13) 0.0979(2) 0.47013(12) 0.0349(6) Uani 1 1 d . . . . .
H19A H 0.0276 0.0754 0.4659 0.052 Uiso 1 1 calc R U . . .
H19B H 0.0770 0.0637 0.4359 0.052 Uiso 1 1 calc R U . . .
H19C H 0.0672 0.1720 0.4635 0.052 Uiso 1 1 calc R U . . .
B1 B 0.12958(11) 0.12612(18) 0.80404(12) 0.0192(4) Uani 1 1 d . . . . .
C28 C 0.08257(16) 0.5929(3) 0.85783(16) 0.0465(7) Uani 1 1 d D . . . .
S2 S 0.0637(4) 0.6115(5) 0.9198(5) 0.0476(19) Uani 0.1 1 d D . P A 2
F4 F 0.1351(6) 0.5501(17) 0.8666(11) 0.086(5) Uani 0.1 1 d D U P A 2
O7 O 0.0225(5) 0.6880(9) 0.9149(13) 0.100 Uiso 0.1 1 d D U P A 2
F5 F 0.0806(11) 0.6828(10) 0.8278(11) 0.080(5) Uani 0.1 1 d D U P A 2
F6 F 0.0389(9) 0.5377(15) 0.8097(13) 0.078(6) Uani 0.1 1 d D U P A 2
H28 H -0.0081(7) 0.595(2) 0.9429(14) 0.100 Uiso 1 1 d D U . . .
H29 H -0.0499 0.5652 0.9742 0.100 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C5 1.908(2) . ?
Co1 C9 1.922(2) . ?
Co1 C1 1.943(2) . ?
Co1 O1 1.9472(16) . ?
Co1 O2 1.9638(15) . ?
Co1 N8 1.9963(18) . ?
S1 O5 1.414(2) . ?
S1 O4 1.431(3) . ?
S1 O3 1.452(3) . ?
S1 C28 1.835(3) . ?
O2 C22 1.274(3) . ?
N8 C24 1.321(3) . ?
N8 C25 1.387(3) . ?
N7 C24 1.346(3) . ?
N7 C26 1.371(3) . ?
N7 C27 1.461(3) . ?
O1 C20 1.276(3) . ?
N6 C9 1.360(3) . ?
N6 C10 1.382(3) . ?
N6 B1 1.572(3) . ?
C1 N1 1.356(3) . ?
C1 N2 1.366(3) . ?
N3 C5 1.352(3) . ?
N3 C7 1.385(3) . ?
N3 C8 1.462(3) . ?
O5 S2 1.771(10) . ?
N1 C3 1.378(3) . ?
N1 C4 1.461(3) . ?
N5 C9 1.354(3) . ?
N5 C11 1.384(3) . ?
N5 C12 1.468(3) . ?
N4 C5 1.346(3) . ?
N4 C6 1.385(3) . ?
N4 B1 1.545(3) . ?
C26 C25 1.344(3) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
F3 C28 1.304(4) . ?
C3 C2 1.349(3) . ?
C3 H3 0.9500 . ?
N2 C2 1.384(3) . ?
N2 B1 1.565(3) . ?
C10 C11 1.344(3) . ?
C10 H10 0.9500 . ?
C22 C21 1.407(3) . ?
C22 C23 1.501(3) . ?
C16 C17 1.384(4) . ?
C16 C15 1.385(3) . ?
C16 H16 0.9500 . ?
C7 C6 1.346(3) . ?
C7 H7 0.9500 . ?
C2 H2 0.9500 . ?
C6 H6 0.9500 . ?
C24 H24 0.9500 . ?
O6 H28 0.9503 . ?
O6 H29 0.9417 . ?
F1 C28 1.321(4) . ?
O3 S2 1.413(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 C18 1.396(3) . ?
C13 C14 1.409(3) . ?
C13 B1 1.597(3) . ?
C20 C21 1.394(3) . ?
C20 C19 1.502(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C18 H18 0.9500 . ?
C11 H11 0.9500 . ?
C21 H21 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
F2 C28 1.330(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C28 F4 1.324(9) . ?
C28 F6 1.338(9) . ?
C28 F5 1.341(9) . ?
C28 S2 1.631(8) . ?
S2 O7 1.385(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Co1 C9 89.09(9) . . ?
C5 Co1 C1 88.10(9) . . ?
C9 Co1 C1 85.90(9) . . ?
C5 Co1 O1 89.29(8) . . ?
C9 Co1 O1 178.15(7) . . ?
C1 Co1 O1 93.14(8) . . ?
C5 Co1 O2 179.42(8) . . ?
C9 Co1 O2 90.34(8) . . ?
C1 Co1 O2 91.97(8) . . ?
O1 Co1 O2 91.28(6) . . ?
C5 Co1 N8 89.03(8) . . ?
C9 Co1 N8 89.50(8) . . ?
C1 Co1 N8 174.61(8) . . ?
O1 Co1 N8 91.38(7) . . ?
O2 Co1 N8 90.85(7) . . ?
O5 S1 O4 116.71(17) . . ?
O5 S1 O3 115.26(15) . . ?
O4 S1 O3 113.91(17) . . ?
O5 S1 C28 102.84(15) . . ?
O4 S1 C28 103.82(16) . . ?
O3 S1 C28 101.48(16) . . ?
C22 O2 Co1 125.34(15) . . ?
C24 N8 C25 105.71(18) . . ?
C24 N8 Co1 129.42(15) . . ?
C25 N8 Co1 124.79(14) . . ?
C24 N7 C26 107.02(18) . . ?
C24 N7 C27 126.41(19) . . ?
C26 N7 C27 126.48(19) . . ?
C20 O1 Co1 126.16(15) . . ?
C9 N6 C10 109.36(19) . . ?
C9 N6 B1 118.08(18) . . ?
C10 N6 B1 132.08(18) . . ?
N1 C1 N2 105.54(17) . . ?
N1 C1 Co1 132.64(15) . . ?
N2 C1 Co1 121.43(15) . . ?
C5 N3 C7 109.58(17) . . ?
C5 N3 C8 128.50(18) . . ?
C7 N3 C8 121.91(18) . . ?
C1 N1 C3 110.41(18) . . ?
C1 N1 C4 128.04(18) . . ?
C3 N1 C4 121.39(18) . . ?
C9 N5 C11 109.69(19) . . ?
C9 N5 C12 128.44(19) . . ?
C11 N5 C12 121.84(19) . . ?
N5 C9 N6 106.16(19) . . ?
N5 C9 Co1 130.82(16) . . ?
N6 C9 Co1 122.77(16) . . ?
C5 N4 C6 109.50(17) . . ?
C5 N4 B1 120.75(17) . . ?
C6 N4 B1 129.73(18) . . ?
C25 C26 N7 107.07(19) . . ?
C25 C26 H26 126.5 . . ?
N7 C26 H26 126.5 . . ?
C26 C25 N8 109.06(19) . . ?
C26 C25 H25 125.5 . . ?
N8 C25 H25 125.5 . . ?
C2 C3 N1 107.05(19) . . ?
C2 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C1 N2 C2 109.56(17) . . ?
C1 N2 B1 118.87(17) . . ?
C2 N2 B1 130.98(17) . . ?
C11 C10 N6 107.6(2) . . ?
C11 C10 H10 126.2 . . ?
N6 C10 H10 126.2 . . ?
O2 C22 C21 125.5(2) . . ?
O2 C22 C23 115.4(2) . . ?
C21 C22 C23 119.1(2) . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N4 C5 N3 106.61(17) . . ?
N4 C5 Co1 121.51(15) . . ?
N3 C5 Co1 131.86(15) . . ?
C6 C7 N3 106.94(19) . . ?
C6 C7 H7 126.5 . . ?
N3 C7 H7 126.5 . . ?
C3 C2 N2 107.42(19) . . ?
C3 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
C7 C6 N4 107.38(19) . . ?
C7 C6 H6 126.3 . . ?
N4 C6 H6 126.3 . . ?
N8 C24 N7 111.14(19) . . ?
N8 C24 H24 124.4 . . ?
N7 C24 H24 124.4 . . ?
H28 O6 H29 105.0 . . ?
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 . . ?
C18 C13 C14 116.08(19) . . ?
C18 C13 B1 120.94(19) . . ?
C14 C13 B1 121.87(19) . . ?
O1 C20 C21 125.1(2) . . ?
O1 C20 C19 114.3(2) . . ?
C21 C20 C19 120.6(2) . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C17 C18 C13 122.3(2) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
C10 C11 N5 107.2(2) . . ?
C10 C11 H11 126.4 . . ?
N5 C11 H11 126.4 . . ?
C20 C21 C22 123.8(2) . . ?
C20 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C15 C14 C13 122.0(2) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 B1 N2 105.46(17) . . ?
N4 B1 N6 105.12(16) . . ?
N2 B1 N6 102.10(16) . . ?
N4 B1 C13 109.00(17) . . ?
N2 B1 C13 117.33(17) . . ?
N6 B1 C13 116.64(18) . . ?
F3 C28 F1 108.2(3) . . ?
F3 C28 F2 108.2(3) . . ?
F1 C28 F2 107.5(3) . . ?
F4 C28 F6 105.4(9) . . ?
F4 C28 F5 105.8(9) . . ?
F6 C28 F5 103.8(9) . . ?
F4 C28 S2 122.6(11) . . ?
F6 C28 S2 109.3(15) . . ?
F5 C28 S2 108.4(12) . . ?
F3 C28 S1 112.7(3) . . ?
F1 C28 S1 110.4(2) . . ?
F2 C28 S1 109.8(2) . . ?
O7 S2 O3 119.5(10) . . ?
O7 S2 C28 119.8(13) . . ?
O3 S2 C28 114.1(4) . . ?
O7 S2 O5 100.1(8) . . ?
O3 S2 O5 98.4(6) . . ?
C28 S2 O5 97.2(4) . . ?

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
N2 C1 N1 C3 -1.2(2) . . . . ?
Co1 C1 N1 C3 171.34(17) . . . . ?
N2 C1 N1 C4 -176.6(2) . . . . ?
Co1 C1 N1 C4 -4.0(3) . . . . ?
C11 N5 C9 N6 1.8(2) . . . . ?
C12 N5 C9 N6 179.7(2) . . . . ?
C11 N5 C9 Co1 -172.52(16) . . . . ?
C12 N5 C9 Co1 5.4(3) . . . . ?
C10 N6 C9 N5 -2.2(2) . . . . ?
B1 N6 C9 N5 -175.19(17) . . . . ?
C10 N6 C9 Co1 172.62(14) . . . . ?
B1 N6 C9 Co1 -0.3(2) . . . . ?
C24 N7 C26 C25 0.4(3) . . . . ?
C27 N7 C26 C25 177.0(2) . . . . ?
N7 C26 C25 N8 -0.1(3) . . . . ?
C24 N8 C25 C26 -0.3(2) . . . . ?
Co1 N8 C25 C26 -177.22(15) . . . . ?
C1 N1 C3 C2 0.3(3) . . . . ?
C4 N1 C3 C2 176.0(2) . . . . ?
N1 C1 N2 C2 1.7(2) . . . . ?
Co1 C1 N2 C2 -171.91(14) . . . . ?
N1 C1 N2 B1 173.84(17) . . . . ?
Co1 C1 N2 B1 0.2(3) . . . . ?
C9 N6 C10 C11 1.9(2) . . . . ?
B1 N6 C10 C11 173.5(2) . . . . ?
Co1 O2 C22 C21 -6.7(3) . . . . ?
Co1 O2 C22 C23 175.37(15) . . . . ?
C6 N4 C5 N3 0.1(2) . . . . ?
B1 N4 C5 N3 178.45(17) . . . . ?
C6 N4 C5 Co1 178.77(15) . . . . ?
B1 N4 C5 Co1 -2.9(3) . . . . ?
C7 N3 C5 N4 -0.2(2) . . . . ?
C8 N3 C5 N4 -179.2(2) . . . . ?
C7 N3 C5 Co1 -178.66(17) . . . . ?
C8 N3 C5 Co1 2.3(3) . . . . ?
C5 N3 C7 C6 0.2(3) . . . . ?
C8 N3 C7 C6 179.3(2) . . . . ?
N1 C3 C2 N2 0.8(3) . . . . ?
C1 N2 C2 C3 -1.5(2) . . . . ?
B1 N2 C2 C3 -172.4(2) . . . . ?
N3 C7 C6 N4 -0.1(3) . . . . ?
C5 N4 C6 C7 0.0(2) . . . . ?
B1 N4 C6 C7 -178.2(2) . . . . ?
C25 N8 C24 N7 0.6(2) . . . . ?
Co1 N8 C24 N7 177.30(14) . . . . ?
C26 N7 C24 N8 -0.6(3) . . . . ?
C27 N7 C24 N8 -177.2(2) . . . . ?
Co1 O1 C20 C21 10.3(3) . . . . ?
Co1 O1 C20 C19 -170.67(15) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C13 0.2(4) . . . . ?
C14 C13 C18 C17 1.3(3) . . . . ?
B1 C13 C18 C17 169.5(2) . . . . ?
N6 C10 C11 N5 -0.8(3) . . . . ?
C9 N5 C11 C10 -0.6(3) . . . . ?
C12 N5 C11 C10 -178.8(2) . . . . ?
O1 C20 C21 C22 4.8(4) . . . . ?
C19 C20 C21 C22 -174.1(2) . . . . ?
O2 C22 C21 C20 -6.7(4) . . . . ?
C23 C22 C21 C20 171.2(2) . . . . ?
C18 C13 C14 C15 -2.7(3) . . . . ?
B1 C13 C14 C15 -170.7(2) . . . . ?
C17 C16 C15 C14 -1.0(4) . . . . ?
C13 C14 C15 C16 2.6(3) . . . . ?
C5 N4 B1 N2 -52.1(2) . . . . ?
C6 N4 B1 N2 125.9(2) . . . . ?
C5 N4 B1 N6 55.3(2) . . . . ?
C6 N4 B1 N6 -126.7(2) . . . . ?
C5 N4 B1 C13 -178.94(18) . . . . ?
C6 N4 B1 C13 -0.9(3) . . . . ?
C1 N2 B1 N4 52.6(2) . . . . ?
C2 N2 B1 N4 -137.2(2) . . . . ?
C1 N2 B1 N6 -57.0(2) . . . . ?
C2 N2 B1 N6 113.1(2) . . . . ?
C1 N2 B1 C13 174.14(18) . . . . ?
C2 N2 B1 C13 -15.7(3) . . . . ?
C9 N6 B1 N4 -52.6(2) . . . . ?
C10 N6 B1 N4 136.3(2) . . . . ?
C9 N6 B1 N2 57.3(2) . . . . ?
C10 N6 B1 N2 -113.8(2) . . . . ?
C9 N6 B1 C13 -173.47(17) . . . . ?
C10 N6 B1 C13 15.5(3) . . . . ?
C18 C13 B1 N4 -81.7(2) . . . . ?
C14 C13 B1 N4 85.8(2) . . . . ?
C18 C13 B1 N2 158.6(2) . . . . ?
C14 C13 B1 N2 -33.9(3) . . . . ?
C18 C13 B1 N6 37.1(3) . . . . ?
C14 C13 B1 N6 -155.48(19) . . . . ?
O5 S1 C28 F3 -177.6(3) . . . . ?
O4 S1 C28 F3 60.4(3) . . . . ?
O3 S1 C28 F3 -58.0(3) . . . . ?
O5 S1 C28 F1 61.3(3) . . . . ?
O4 S1 C28 F1 -60.7(3) . . . . ?
O3 S1 C28 F1 -179.1(3) . . . . ?
O5 S1 C28 F2 -57.0(3) . . . . ?
O4 S1 C28 F2 -179.0(3) . . . . ?
O3 S1 C28 F2 62.6(3) . . . . ?
F4 C28 S2 O7 155.2(15) . . . . ?
F6 C28 S2 O7 -80.9(14) . . . . ?
F5 C28 S2 O7 31.6(15) . . . . ?
F4 C28 S2 O3 -53.4(14) . . . . ?
F6 C28 S2 O3 70.5(13) . . . . ?
F5 C28 S2 O3 -177.0(12) . . . . ?
F4 C28 S2 O5 49.1(13) . . . . ?
F6 C28 S2 O5 173.0(11) . . . . ?
F5 C28 S2 O5 -74.5(11) . . . . ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.084


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Hexane'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1866427'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'[bis(tris(1-methylimidazol-2-ylidene-3-yl)phenylborato)cobalt(III)](OTf)(CH2Cl2)2'
_chemical_name_common            '[Co(PhBMeIm3)2](OTf)(CH2Cl2)2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H40 B2 Co N12, 2(C H2 Cl2), C F3 O3 S'
_chemical_formula_sum            'C39 H44 B2 Cl4 Co F3 N12 O3 S'
_chemical_formula_weight         1040.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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'


# start Validation Reply Form
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.950 Why? 
RESPONSE: Due to low quality of the crystal.
;
_vrf_PLAT221_shelx               
;
PROBLEM: Solv./Anion  Resd 3 Cl   Ueq(max)/Ueq(min) Range        7.1 Ratio 
RESPONSE: Due to the severe disorder of the CH2Cl2 solvent
;
_vrf_PLAT244_shelx               
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Due to the disorder of the OTf anion.
;
_vrf_PLAT336_shelx               
;
PROBLEM: Long Bond Distance for ..... C45      -Cl4            1.857 Ang.  
RESPONSE: Due to the severe disorder of the CH2Cl2 solvent
;
_vrf_PLAT906_shelx               
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.578 Check 
RESPONSE: Due to low quality of the crystal.
;
_vrf_PLAT911_shelx               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        397 Report
RESPONSE: Due to low quality of the crystal.
;
_vrf_PLAT918_shelx               
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          1 Check 
RESPONSE: Due to low quality of the crystal.
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.72A   From C45             1.67 eA-3  
RESPONSE: Due to the severe disorder of the CH2Cl2 solvent
;


_vrf_PLAT002_shelx               
;
PROBLEM: Number of Distance or Angle Restraints on AtSite          9 Note   
RESPONSE: Due to the severe disorder of the CH2Cl2 solvent
;
_vrf_PLAT003_shelx               
;
PROBLEM: Number of Uiso or Uij Restrained non-H Atoms ...          2 Report  
RESPONSE: Due to the severe disorder of the CH2Cl2 solvent
;
_vrf_PLAT007_shelx               
;
PROBLEM: Number of Unrefined Donor-H Atoms ..............          2 Report  
RESPONSE: Due to the severe disorder of the CH2Cl2 solvent
;
_vrf_PLAT172_shelx               
;
PROBLEM: The CIF-Embedded .res File Contains DFIX Records          6 Report  
RESPONSE: Due to the severe disorder of the CH2Cl2 solvent
;
_vrf_PLAT173_shelx               
;
PROBLEM: The CIF-Embedded .res File Contains DANG Records          3 Report 
RESPONSE: Due to the severe disorder of the CH2Cl2 solvent
;
_vrf_PLAT177_shelx               
;
PROBLEM: The CIF-Embedded .res File Contains DELU Records          1 Report  
RESPONSE: Due to the severe disorder of the CH2Cl2 solvent
;
_vrf_PLAT187_shelx               
;
PROBLEM: The CIF-Embedded .res File Contains RIGU Records          2 Report  
RESPONSE: Due to the severe disorder of the CH2Cl2 solvent
;



_vrf_PLAT300_shelx               
;
PROBLEM: Atom Site Occupancy of Cl3        Constrained at        0.5 Check  
RESPONSE: Due to the severe disorder of the CH2Cl2 solvent
;
_vrf_PLAT302_shelx               
;
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  3  )       100% Note  
RESPONSE: Due to the severe disorder of the CH2Cl2 and OTf
;
_vrf_PLAT794_shelx               
;
PROBLEM: Tentative Bond Valency for Co1       (III)     .       2.60 Info   
RESPONSE: checked
;
_vrf_PLAT860_shelx               
;
PROBLEM: Number of Least-Squares Restraints .............          9 Note   
RESPONSE: Due to the severe disorder of the CH2Cl2 and OTf
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          2 Note   
RESPONSE: Due to the overlap with the direct beam stopper
;
_vrf_PLAT912_shelx               
;
PROBLEM: Missing # of FCF Reflections Above STh/L=  0.600        129 Note   
RESPONSE: Due to low quality of the crystal.
;
_vrf_PLAT913_shelx               
;
PROBLEM: Missing # of FCF Reflections Above STh/L=  0.600        129 Note   
RESPONSE: Due to low quality of the crystal.
;
_vrf_PLAT933_shelx               
;
PROBLEM: Number of OMIT Records in Embedded .res File ...          4 Note   
RESPONSE: Due to low quality of the crystal, four Reflections 
were omitted.   1 1 5, 0 1 5, -1 4 0, 3 2 0
;
_vrf_PLAT978_shelx               
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          2 Info   
RESPONSE: Due to low quality of the crystal.
;
# end Validation Reply Form

_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                   9.9266(4)
_cell_length_b                   12.0407(7)
_cell_length_c                   19.3675(8)
_cell_angle_alpha                89.360(6)
_cell_angle_beta                 86.399(5)
_cell_angle_gamma                85.143(5)
_cell_volume                     2301.96(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5912
_cell_measurement_theta_min      1.9926
_cell_measurement_theta_max      27.4732

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.715
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.8463
_exptl_absorpt_correction_T_min  0.7781
_exptl_absorpt_process_details   
;Numerical (Based on real shape of the crystal) absorption
correction was parformed on CrystalClear (Rigaku Inc., 2007)
with FS_ABSCOR method. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?

_diffrn_reflns_av_unetI/netI     0.0240

_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.993
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        27.478
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             10020
_reflns_number_gt                8867
_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.
;

_diffrn_special_details          
;
 ?
;
_diffrn_source_power             3.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           60.0000
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn70 (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            10024
_diffrn_number_total             10024
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_sigmaI/detI    0.0383
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -115.0000 - 65.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 54.8804
	          2theta: -25.1590
scan:
	Number of images: 600
	           Slice: -115.0000 - 65.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 54.8804
	          2theta: -25.1590
scan:
	Number of images: 600
	           Slice: -115.0000 - 65.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 54.8804
	          2theta: -25.1590

;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_orient_matrix_UB_11      -0.0938
_diffrn_orient_matrix_UB_12      -0.0158
_diffrn_orient_matrix_UB_13      0.0349
_diffrn_orient_matrix_UB_21      0.0243
_diffrn_orient_matrix_UB_22      -0.0792
_diffrn_orient_matrix_UB_23      0.0092
_diffrn_orient_matrix_UB_31      0.0189
_diffrn_orient_matrix_UB_32      0.0116
_diffrn_orient_matrix_UB_33      0.0468
_diffrn_orient_matrix_type       d*Trek


_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        
'CrystalClear (Rigaku Inc., 2007), SORTAV (Blessing, 1995)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          
;One of the CH2Cl2 solvent was refined isotropically because of severe disorder.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0950P)²+1.9682P] 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         10020
_refine_ls_number_parameters     625
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.063
_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 0.0000 0.0000 0.5000 0.01700(11) Uani 1 2 d S . P . .
Co2 Co 0.0000 0.0000 0.0000 0.01907(12) Uani 1 2 d S . P . .
S1 S 0.54639(7) 0.73631(6) 0.73054(4) 0.03114(16) Uani 1 1 d . . . . .
Cl1 Cl 0.45685(15) 0.29617(13) 0.56445(8) 0.0936(4) Uani 1 1 d . . . . .
C38 C 0.3763(14) 0.3836(15) 0.5026(10) 0.066(5) Uani 0.5 1 d . . P A 1
H38A H 0.4452 0.4025 0.4662 0.079 Uiso 0.5 1 calc R U P A 1
H38B H 0.3095 0.3414 0.4805 0.079 Uiso 0.5 1 calc R U P A 1
Cl2 Cl 0.2955(5) 0.5044(4) 0.5349(3) 0.0698(9) Uani 0.5 1 d . . P A 1
Cl20 Cl 0.3146(9) 0.5105(7) 0.5315(6) 0.179(4) Uani 0.5 1 d . . P A 2
C41 C 0.377(2) 0.371(2) 0.5046(13) 0.111(10) Uani 0.5 1 d . . P A 2
H41A H 0.2996 0.3311 0.4911 0.133 Uiso 0.5 1 calc R U P A 2
H41B H 0.4397 0.3764 0.4631 0.133 Uiso 0.5 1 calc R U P A 2
O3 O 0.4987(2) 0.84479(17) 0.75680(12) 0.0411(5) Uani 1 1 d . . . . .
N7 N 0.0651(2) -0.15964(17) 0.10889(10) 0.0235(4) Uani 1 1 d . . . . .
F1 F 0.4235(3) 0.55382(17) 0.71941(14) 0.0718(7) Uani 1 1 d . . . . .
N5 N -0.14473(19) 0.12753(16) 0.61182(9) 0.0210(4) Uani 1 1 d . . . . .
N6 N -0.2720(2) 0.00168(18) 0.58089(10) 0.0248(4) Uani 1 1 d . . . . .
N3 N 0.10074(19) 0.09801(16) 0.62069(9) 0.0198(4) Uani 1 1 d . . . . .
N1 N 0.00822(19) 0.23011(16) 0.53178(9) 0.0201(4) Uani 1 1 d . . . . .
N2 N 0.0385(2) 0.21622(17) 0.42056(10) 0.0239(4) Uani 1 1 d . . . . .
F3 F 0.2910(2) 0.70349(19) 0.71728(14) 0.0679(7) Uani 1 1 d . . . . .
F2 F 0.3660(3) 0.6444(3) 0.81243(13) 0.0882(9) Uani 1 1 d . . . . .
N4 N 0.2204(2) -0.05824(17) 0.59918(10) 0.0223(4) Uani 1 1 d . . . . .
N8 N -0.1394(2) -0.17922(18) 0.08096(11) 0.0262(4) Uani 1 1 d . . . . .
C12 C -0.3317(3) -0.0845(2) 0.54346(14) 0.0318(5) Uani 1 1 d . . . . .
H12A H -0.4161 -0.0530 0.5246 0.048 Uiso 1 1 calc R U . . .
H12B H -0.3509 -0.1460 0.5751 0.048 Uiso 1 1 calc R U . . .
H12C H -0.2682 -0.1122 0.5055 0.048 Uiso 1 1 calc R U . . .
O1 O 0.6467(3) 0.6768(2) 0.76909(16) 0.0651(8) Uani 1 1 d . . . . .
O2 O 0.5685(3) 0.7322(3) 0.65675(13) 0.0670(8) Uani 1 1 d . . . . .
C14 C -0.1369(3) 0.3674(2) 0.67432(14) 0.0319(5) Uani 1 1 d . . . . .
H14 H -0.2204 0.3455 0.6599 0.038 Uiso 1 1 calc R U . . .
C22 C -0.2676(3) -0.1728(2) 0.04706(14) 0.0326(6) Uani 1 1 d . . . . .
H22A H -0.2694 -0.1117 0.0132 0.049 Uiso 1 1 calc R U . . .
H22B H -0.3431 -0.1591 0.0818 0.049 Uiso 1 1 calc R U . . .
H22C H -0.2761 -0.2432 0.0235 0.049 Uiso 1 1 calc R U . . .
C17 C 0.1037(4) 0.4381(2) 0.71445(16) 0.0412(7) Uani 1 1 d . . . . .
H17 H 0.1871 0.4624 0.7273 0.049 Uiso 1 1 calc R U . . .
C13 C -0.0179(2) 0.30018(19) 0.65756(11) 0.0231(5) Uani 1 1 d . . . . .
C3 C 0.0414(3) 0.3279(2) 0.43628(13) 0.0315(5) Uani 1 1 d . . . . .
H3 H 0.0543 0.3871 0.4044 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3204(2) -0.1678(2) 0.15020(12) 0.0248(5) Uani 1 1 d . . . . .
C32 C 0.3285(3) -0.2830(2) 0.16102(15) 0.0340(6) Uani 1 1 d . . . . .
H32 H 0.2620 -0.3249 0.1429 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1023(3) 0.3401(2) 0.67730(13) 0.0302(5) Uani 1 1 d . . . . .
H18 H 0.1859 0.2988 0.6649 0.036 Uiso 1 1 calc R U . . .
C9 C -0.1518(2) 0.04562(19) 0.56531(11) 0.0200(4) Uani 1 1 d . . . . .
C6 C 0.1874(2) 0.0791(2) 0.67384(12) 0.0249(5) Uani 1 1 d . . . . .
H6 H 0.1926 0.1258 0.7126 0.030 Uiso 1 1 calc R U . . .
C4 C 0.0551(3) 0.1762(2) 0.34913(12) 0.0312(5) Uani 1 1 d . . . . .
H4A H 0.0567 0.0947 0.3490 0.047 Uiso 1 1 calc R U . . .
H4B H 0.1404 0.1989 0.3274 0.047 Uiso 1 1 calc R U . . .
H4C H -0.0207 0.2082 0.3232 0.047 Uiso 1 1 calc R U . . .
C1 C 0.0176(2) 0.15566(19) 0.47945(11) 0.0200(4) Uani 1 1 d . . . . .
C21 C -0.1154(3) -0.2491(2) 0.13743(14) 0.0325(6) Uani 1 1 d . . . . .
H21 H -0.1767 -0.2966 0.1595 0.039 Uiso 1 1 calc R U . . .
C10 C -0.2575(3) 0.1315(2) 0.65827(13) 0.0282(5) Uani 1 1 d . . . . .
H10 H -0.2753 0.1802 0.6966 0.034 Uiso 1 1 calc R U . . .
C11 C -0.3371(3) 0.0536(2) 0.63892(14) 0.0312(5) Uani 1 1 d . . . . .
H11 H -0.4216 0.0373 0.6608 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4308(3) -0.3387(3) 0.19751(17) 0.0407(7) Uani 1 1 d . . . . .
H33 H 0.4332 -0.4172 0.2039 0.049 Uiso 1 1 calc R U . . .
C34 C 0.5290(3) -0.2794(3) 0.22447(14) 0.0374(7) Uani 1 1 d . . . . .
H34 H 0.5971 -0.3163 0.2508 0.045 Uiso 1 1 calc R U . . .
C36 C 0.4251(2) -0.1112(2) 0.17528(12) 0.0284(5) Uani 1 1 d . . . . .
H36 H 0.4273 -0.0335 0.1667 0.034 Uiso 1 1 calc R U . . .
C2 C 0.0223(3) 0.3364(2) 0.50550(13) 0.0279(5) Uani 1 1 d . . . . .
H2 H 0.0191 0.4031 0.5316 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2629(3) -0.0173(2) 0.66048(12) 0.0267(5) Uani 1 1 d . . . . .
H7 H 0.3318 -0.0509 0.6876 0.032 Uiso 1 1 calc R U . . .
C15 C -0.1366(3) 0.4659(2) 0.71174(16) 0.0414(7) Uani 1 1 d . . . . .
H15 H -0.2193 0.5094 0.7228 0.050 Uiso 1 1 calc R U . . .
C19 C -0.0294(2) -0.1223(2) 0.06427(11) 0.0216(4) Uani 1 1 d . . . . .
B1 B -0.0146(3) 0.1927(2) 0.60888(12) 0.0198(5) Uani 1 1 d . . . . .
C37 C 0.4005(3) 0.6557(3) 0.74555(17) 0.0434(7) Uani 1 1 d . . . . .
C16 C -0.0168(4) 0.5001(2) 0.73262(16) 0.0441(7) Uani 1 1 d . . . . .
H16 H -0.0169 0.5659 0.7593 0.053 Uiso 1 1 calc R U . . .
C8 C 0.2815(3) -0.1621(2) 0.56764(14) 0.0303(5) Uani 1 1 d . . . . .
H8A H 0.2218 -0.2219 0.5778 0.045 Uiso 1 1 calc R U . . .
H8B H 0.3696 -0.1821 0.5866 0.045 Uiso 1 1 calc R U . . .
H8C H 0.2939 -0.1519 0.5174 0.045 Uiso 1 1 calc R U . . .
C20 C 0.0118(3) -0.2362(2) 0.15471(13) 0.0307(5) Uani 1 1 d . . . . .
H20 H 0.0567 -0.2729 0.1916 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1185(2) 0.01201(19) 0.57545(11) 0.0198(4) Uani 1 1 d . . . . .
C35 C 0.5266(3) -0.1675(3) 0.21270(14) 0.0348(6) Uani 1 1 d . . . . .
H35 H 0.5949 -0.1269 0.2302 0.042 Uiso 1 1 calc R U . . .
B2 B 0.2055(3) -0.1071(2) 0.10416(13) 0.0231(5) Uani 1 1 d . . . . .
N9 N 0.25617(19) -0.11529(17) 0.02577(10) 0.0221(4) Uani 1 1 d . . . . .
C24 C 0.3786(2) -0.1626(2) -0.00355(13) 0.0283(5) Uani 1 1 d . . . . .
H24 H 0.4507 -0.1983 0.0206 0.034 Uiso 1 1 calc R U . . .
N10 N 0.2516(2) -0.09315(19) -0.08507(10) 0.0261(4) Uani 1 1 d . . . . .
C23 C 0.1775(2) -0.0722(2) -0.02440(11) 0.0218(4) Uani 1 1 d . . . . .
C26 C 0.2119(3) -0.0639(3) -0.15503(12) 0.0327(6) Uani 1 1 d . . . . .
H26A H 0.1786 -0.1289 -0.1763 0.049 Uiso 1 1 calc R U . . .
H26B H 0.2905 -0.0406 -0.1829 0.049 Uiso 1 1 calc R U . . .
H26C H 0.1401 -0.0027 -0.1526 0.049 Uiso 1 1 calc R U . . .
C25 C 0.3765(3) -0.1486(2) -0.07266(13) 0.0315(5) Uani 1 1 d . . . . .
H25 H 0.4466 -0.1720 -0.1063 0.038 Uiso 1 1 calc R U . . .
N11 N 0.1654(2) 0.01916(18) 0.11737(10) 0.0240(4) Uani 1 1 d . . . . .
N12 N 0.0612(2) 0.18110(18) 0.09857(11) 0.0284(4) Uani 1 1 d . . . . .
C27 C 0.0791(2) 0.0749(2) 0.07459(11) 0.0223(4) Uani 1 1 d . . . . .
C28 C 0.1983(3) 0.0901(2) 0.16851(14) 0.0325(6) Uani 1 1 d . . . . .
H28 H 0.2552 0.0708 0.2052 0.039 Uiso 1 1 calc R U . . .
C30 C -0.0221(3) 0.2752(2) 0.07107(15) 0.0362(6) Uani 1 1 d . . . . .
H30A H -0.0591 0.2531 0.0280 0.054 Uiso 1 1 calc R U . . .
H30B H 0.0335 0.3377 0.0618 0.054 Uiso 1 1 calc R U . . .
H30C H -0.0966 0.2977 0.1050 0.054 Uiso 1 1 calc R U . . .
C29 C 0.1349(3) 0.1913(3) 0.15671(15) 0.0385(6) Uani 1 1 d . . . . .
H29 H 0.1397 0.2569 0.1829 0.046 Uiso 1 1 calc R U . . .
Cl3 Cl 0.2004(4) 0.47646(18) -0.05125(14) 0.0832(8) Uani 0.5 1 d D . P B 1
Cl4 Cl 0.3768(9) 0.4399(9) 0.0569(5) 0.264(5) Uiso 0.5 1 d D . P B 1
C45 C 0.2149(13) 0.5172(12) 0.0352(5) 0.110(4) Uiso 0.5 1 d D . P B 1
H45A H 0.1380 0.4947 0.0657 0.132 Uiso 0.5 1 calc R U P B 1
H45B H 0.2196 0.5987 0.0386 0.132 Uiso 0.5 1 calc R U P B 1
Cl6 Cl 0.2844(11) 0.4840(8) -0.0618(4) 0.125(3) Uiso 0.25 1 d D . P C 2
Cl5 Cl 0.3211(9) 0.4313(7) 0.0794(4) 0.100 Uiso 0.25 1 d D U P C 2
C46 C 0.349(3) 0.5218(17) 0.0112(7) 0.100 Uiso 0.25 1 d D U P C 2
H46A H 0.3077 0.5971 0.0242 0.120 Uiso 0.25 1 calc R U P C 2
H46B H 0.4473 0.5264 0.0025 0.120 Uiso 0.25 1 calc R U P C 2
Cl7 Cl 0.2785(3) 0.4424(3) 0.09154(16) 0.0371(7) Uiso 0.25 1 d D . P D 3
Cl8 Cl 0.3897(14) 0.4656(12) -0.0438(5) 0.189(5) Uiso 0.25 1 d D . P D 3
C47 C 0.266(2) 0.5229(16) 0.0155(7) 0.086(7) Uiso 0.25 1 d D . P D 3
H47A H 0.1750 0.5205 -0.0025 0.104 Uiso 0.25 1 calc R U P D 3
H47B H 0.2807 0.6015 0.0248 0.104 Uiso 0.25 1 calc R U P D 3


_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 C1 1.932(2) 2_556 ?
Co1 C1 1.932(2) . ?
Co1 C5 1.946(2) . ?
Co1 C5 1.946(2) 2_556 ?
Co1 C9 1.952(2) . ?
Co1 C9 1.952(2) 2_556 ?
Co2 C23 1.931(2) 2 ?
Co2 C23 1.931(2) . ?
Co2 C19 1.946(2) 2 ?
Co2 C19 1.946(2) . ?
Co2 C27 1.951(2) . ?
Co2 C27 1.951(2) 2 ?
S1 O1 1.422(2) . ?
S1 O2 1.433(3) . ?
S1 O3 1.438(2) . ?
S1 C37 1.817(3) . ?
Cl1 C41 1.66(3) . ?
Cl1 C38 1.769(17) . ?
C38 Cl2 1.706(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Cl20 C41 1.81(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N7 C19 1.361(3) . ?
N7 C20 1.386(3) . ?
N7 B2 1.576(3) . ?
F1 C37 1.329(4) . ?
N5 C9 1.352(3) . ?
N5 C10 1.390(3) . ?
N5 B1 1.565(3) . ?
N6 C9 1.361(3) . ?
N6 C11 1.388(3) . ?
N6 C12 1.459(3) . ?
N3 C5 1.357(3) . ?
N3 C6 1.387(3) . ?
N3 B1 1.571(3) . ?
N1 C1 1.354(3) . ?
N1 C2 1.387(3) . ?
N1 B1 1.563(3) . ?
N2 C1 1.361(3) . ?
N2 C3 1.385(3) . ?
N2 C4 1.465(3) . ?
F3 C37 1.331(4) . ?
F2 C37 1.327(4) . ?
N4 C5 1.362(3) . ?
N4 C7 1.393(3) . ?
N4 C8 1.466(3) . ?
N8 C19 1.358(3) . ?
N8 C21 1.392(3) . ?
N8 C22 1.464(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.397(4) . ?
C14 C13 1.398(4) . ?
C14 H14 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 C16 1.384(5) . ?
C17 C18 1.390(4) . ?
C17 H17 0.9500 . ?
C13 C18 1.400(3) . ?
C13 B1 1.607(3) . ?
C3 C2 1.346(4) . ?
C3 H3 0.9500 . ?
C31 C32 1.397(4) . ?
C31 C36 1.404(3) . ?
C31 B2 1.614(3) . ?
C32 C33 1.394(4) . ?
C32 H32 0.9500 . ?
C18 H18 0.9500 . ?
C6 C7 1.345(4) . ?
C6 H6 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C21 C20 1.348(4) . ?
C21 H21 0.9500 . ?
C10 C11 1.347(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C33 C34 1.387(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.362(4) . ?
C34 H34 0.9500 . ?
C36 C35 1.401(4) . ?
C36 H36 0.9500 . ?
C2 H2 0.9500 . ?
C7 H7 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C20 H20 0.9500 . ?
C35 H35 0.9500 . ?
B2 N11 1.558(3) . ?
B2 N9 1.571(3) . ?
N9 C23 1.356(3) . ?
N9 C24 1.388(3) . ?
C24 C25 1.348(3) . ?
C24 H24 0.9500 . ?
N10 C23 1.361(3) . ?
N10 C25 1.391(3) . ?
N10 C26 1.466(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25 0.9500 . ?
N11 C27 1.361(3) . ?
N11 C28 1.387(3) . ?
N12 C27 1.359(3) . ?
N12 C29 1.393(3) . ?
N12 C30 1.460(3) . ?
C28 C29 1.347(4) . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29 0.9500 . ?
Cl3 C45 1.767(9) . ?
Cl4 C45 1.858(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Cl6 C46 1.669(10) . ?
Cl5 C46 1.726(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
Cl7 C47 1.759(9) . ?
Cl8 C47 1.734(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co1 C1 180.0 2_556 . ?
C1 Co1 C5 91.52(9) 2_556 . ?
C1 Co1 C5 88.48(9) . . ?
C1 Co1 C5 88.48(9) 2_556 2_556 ?
C1 Co1 C5 91.52(9) . 2_556 ?
C5 Co1 C5 180.00(13) . 2_556 ?
C1 Co1 C9 91.64(9) 2_556 . ?
C1 Co1 C9 88.36(9) . . ?
C5 Co1 C9 87.62(9) . . ?
C5 Co1 C9 92.38(9) 2_556 . ?
C1 Co1 C9 88.36(9) 2_556 2_556 ?
C1 Co1 C9 91.64(9) . 2_556 ?
C5 Co1 C9 92.38(9) . 2_556 ?
C5 Co1 C9 87.62(9) 2_556 2_556 ?
C9 Co1 C9 180.0 . 2_556 ?
C23 Co2 C23 180.0 2 . ?
C23 Co2 C19 88.16(10) 2 2 ?
C23 Co2 C19 91.84(10) . 2 ?
C23 Co2 C19 91.84(10) 2 . ?
C23 Co2 C19 88.16(10) . . ?
C19 Co2 C19 180.0 2 . ?
C23 Co2 C27 91.68(10) 2 . ?
C23 Co2 C27 88.32(10) . . ?
C19 Co2 C27 92.18(10) 2 . ?
C19 Co2 C27 87.82(10) . . ?
C23 Co2 C27 88.32(10) 2 2 ?
C23 Co2 C27 91.68(10) . 2 ?
C19 Co2 C27 87.82(10) 2 2 ?
C19 Co2 C27 92.18(10) . 2 ?
C27 Co2 C27 180.00(8) . 2 ?
O1 S1 O2 116.16(19) . . ?
O1 S1 O3 115.24(14) . . ?
O2 S1 O3 114.08(17) . . ?
O1 S1 C37 103.06(16) . . ?
O2 S1 C37 102.14(16) . . ?
O3 S1 C37 103.52(14) . . ?
Cl2 C38 Cl1 115.0(11) . . ?
Cl2 C38 H38A 108.5 . . ?
Cl1 C38 H38A 108.5 . . ?
Cl2 C38 H38B 108.5 . . ?
Cl1 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
Cl1 C41 Cl20 114.5(12) . . ?
Cl1 C41 H41A 108.6 . . ?
Cl20 C41 H41A 108.6 . . ?
Cl1 C41 H41B 108.6 . . ?
Cl20 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C19 N7 C20 109.9(2) . . ?
C19 N7 B2 118.34(19) . . ?
C20 N7 B2 131.6(2) . . ?
C9 N5 C10 109.8(2) . . ?
C9 N5 B1 118.38(18) . . ?
C10 N5 B1 131.6(2) . . ?
C9 N6 C11 109.9(2) . . ?
C9 N6 C12 127.7(2) . . ?
C11 N6 C12 122.4(2) . . ?
C5 N3 C6 109.86(19) . . ?
C5 N3 B1 118.34(18) . . ?
C6 N3 B1 131.62(19) . . ?
C1 N1 C2 109.94(19) . . ?
C1 N1 B1 121.40(19) . . ?
C2 N1 B1 128.7(2) . . ?
C1 N2 C3 110.2(2) . . ?
C1 N2 C4 128.0(2) . . ?
C3 N2 C4 121.8(2) . . ?
C5 N4 C7 109.9(2) . . ?
C5 N4 C8 127.60(19) . . ?
C7 N4 C8 122.51(19) . . ?
C19 N8 C21 110.2(2) . . ?
C19 N8 C22 127.7(2) . . ?
C21 N8 C22 122.1(2) . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C14 C13 C18 116.1(2) . . ?
C14 C13 B1 122.4(2) . . ?
C18 C13 B1 120.9(2) . . ?
C2 C3 N2 106.8(2) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C32 C31 C36 116.3(2) . . ?
C32 C31 B2 120.9(2) . . ?
C36 C31 B2 122.5(2) . . ?
C33 C32 C31 122.3(3) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C17 C18 C13 122.4(3) . . ?
C17 C18 H18 118.8 . . ?
C13 C18 H18 118.8 . . ?
N5 C9 N6 105.93(19) . . ?
N5 C9 Co1 121.83(16) . . ?
N6 C9 Co1 131.84(17) . . ?
C7 C6 N3 107.6(2) . . ?
C7 C6 H6 126.2 . . ?
N3 C6 H6 126.2 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C1 N2 105.57(19) . . ?
N1 C1 Co1 119.55(15) . . ?
N2 C1 Co1 134.89(17) . . ?
C20 C21 N8 106.7(2) . . ?
C20 C21 H21 126.6 . . ?
N8 C21 H21 126.6 . . ?
C11 C10 N5 107.4(2) . . ?
C11 C10 H10 126.3 . . ?
N5 C10 H10 126.3 . . ?
C10 C11 N6 106.9(2) . . ?
C10 C11 H11 126.6 . . ?
N6 C11 H11 126.6 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.2(2) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C35 C36 C31 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C3 C2 N1 107.5(2) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C6 C7 N4 106.8(2) . . ?
C6 C7 H7 126.6 . . ?
N4 C7 H7 126.6 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
N8 C19 N7 105.63(19) . . ?
N8 C19 Co2 132.28(17) . . ?
N7 C19 Co2 121.77(17) . . ?
N1 B1 N5 105.66(17) . . ?
N1 B1 N3 105.55(18) . . ?
N5 B1 N3 102.71(17) . . ?
N1 B1 C13 108.77(18) . . ?
N5 B1 C13 117.03(19) . . ?
N3 B1 C13 116.07(18) . . ?
F2 C37 F1 107.2(3) . . ?
F2 C37 F3 106.0(3) . . ?
F1 C37 F3 107.2(3) . . ?
F2 C37 S1 112.2(2) . . ?
F1 C37 S1 111.8(2) . . ?
F3 C37 S1 112.2(2) . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C21 C20 N7 107.5(2) . . ?
C21 C20 H20 126.3 . . ?
N7 C20 H20 126.3 . . ?
N3 C5 N4 105.77(18) . . ?
N3 C5 Co1 121.78(16) . . ?
N4 C5 Co1 132.21(17) . . ?
C34 C35 C36 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
N11 B2 N9 105.43(19) . . ?
N11 B2 N7 103.37(18) . . ?
N9 B2 N7 105.13(18) . . ?
N11 B2 C31 117.4(2) . . ?
N9 B2 C31 108.82(19) . . ?
N7 B2 C31 115.6(2) . . ?
C23 N9 C24 110.03(19) . . ?
C23 N9 B2 120.98(19) . . ?
C24 N9 B2 129.00(19) . . ?
C25 C24 N9 107.5(2) . . ?
C25 C24 H24 126.2 . . ?
N9 C24 H24 126.2 . . ?
C23 N10 C25 110.32(19) . . ?
C23 N10 C26 127.3(2) . . ?
C25 N10 C26 122.3(2) . . ?
N9 C23 N10 105.56(19) . . ?
N9 C23 Co2 120.02(16) . . ?
N10 C23 Co2 134.42(17) . . ?
N10 C26 H26A 109.5 . . ?
N10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 N10 106.6(2) . . ?
C24 C25 H25 126.7 . . ?
N10 C25 H25 126.7 . . ?
C27 N11 C28 109.9(2) . . ?
C27 N11 B2 118.48(19) . . ?
C28 N11 B2 131.6(2) . . ?
C27 N12 C29 110.2(2) . . ?
C27 N12 C30 128.0(2) . . ?
C29 N12 C30 121.8(2) . . ?
N12 C27 N11 105.64(19) . . ?
N12 C27 Co2 132.40(17) . . ?
N11 C27 Co2 121.87(17) . . ?
C29 C28 N11 107.6(2) . . ?
C29 C28 H28 126.2 . . ?
N11 C28 H28 126.2 . . ?
N12 C30 H30A 109.5 . . ?
N12 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N12 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 N12 106.7(2) . . ?
C28 C29 H29 126.7 . . ?
N12 C29 H29 126.7 . . ?
Cl3 C45 Cl4 102.1(6) . . ?
Cl3 C45 H45A 111.3 . . ?
Cl4 C45 H45A 111.3 . . ?
Cl3 C45 H45B 111.3 . . ?
Cl4 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
Cl6 C46 Cl5 113.5(8) . . ?
Cl6 C46 H46A 108.9 . . ?
Cl5 C46 H46A 108.9 . . ?
Cl6 C46 H46B 108.9 . . ?
Cl5 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
Cl8 C47 Cl7 106.6(7) . . ?
Cl8 C47 H47A 110.4 . . ?
Cl7 C47 H47A 110.4 . . ?
Cl8 C47 H47B 110.4 . . ?
Cl7 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?

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
C15 C14 C13 C18 -3.2(4) . . . . ?
C15 C14 C13 B1 -174.4(2) . . . . ?
C1 N2 C3 C2 0.1(3) . . . . ?
C4 N2 C3 C2 179.5(2) . . . . ?
C36 C31 C32 C33 3.0(4) . . . . ?
B2 C31 C32 C33 176.6(3) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
C14 C13 C18 C17 3.1(4) . . . . ?
B1 C13 C18 C17 174.5(2) . . . . ?
C10 N5 C9 N6 2.6(3) . . . . ?
B1 N5 C9 N6 178.22(18) . . . . ?
C10 N5 C9 Co1 -171.03(17) . . . . ?
B1 N5 C9 Co1 4.6(3) . . . . ?
C11 N6 C9 N5 -2.3(3) . . . . ?
C12 N6 C9 N5 175.9(2) . . . . ?
C11 N6 C9 Co1 170.38(19) . . . . ?
C12 N6 C9 Co1 -11.4(4) . . . . ?
C5 N3 C6 C7 2.1(3) . . . . ?
B1 N3 C6 C7 176.9(2) . . . . ?
C2 N1 C1 N2 0.4(3) . . . . ?
B1 N1 C1 N2 -179.35(19) . . . . ?
C2 N1 C1 Co1 -179.39(16) . . . . ?
B1 N1 C1 Co1 0.8(3) . . . . ?
C3 N2 C1 N1 -0.3(3) . . . . ?
C4 N2 C1 N1 -179.7(2) . . . . ?
C3 N2 C1 Co1 179.4(2) . . . . ?
C4 N2 C1 Co1 0.0(4) . . . . ?
C19 N8 C21 C20 -1.1(3) . . . . ?
C22 N8 C21 C20 178.8(2) . . . . ?
C9 N5 C10 C11 -1.9(3) . . . . ?
B1 N5 C10 C11 -176.8(2) . . . . ?
N5 C10 C11 N6 0.4(3) . . . . ?
C9 N6 C11 C10 1.2(3) . . . . ?
C12 N6 C11 C10 -177.1(2) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C32 C33 C34 C35 -2.3(4) . . . . ?
C32 C31 C36 C35 -3.8(4) . . . . ?
B2 C31 C36 C35 -177.3(2) . . . . ?
N2 C3 C2 N1 0.2(3) . . . . ?
C1 N1 C2 C3 -0.4(3) . . . . ?
B1 N1 C2 C3 179.4(2) . . . . ?
N3 C6 C7 N4 -0.8(3) . . . . ?
C5 N4 C7 C6 -0.7(3) . . . . ?
C8 N4 C7 C6 179.1(2) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C21 N8 C19 N7 2.1(3) . . . . ?
C22 N8 C19 N7 -177.8(2) . . . . ?
C21 N8 C19 Co2 -171.4(2) . . . . ?
C22 N8 C19 Co2 8.7(4) . . . . ?
C20 N7 C19 N8 -2.3(3) . . . . ?
B2 N7 C19 N8 -178.6(2) . . . . ?
C20 N7 C19 Co2 172.01(18) . . . . ?
B2 N7 C19 Co2 -4.2(3) . . . . ?
C1 N1 B1 N5 -54.7(3) . . . . ?
C2 N1 B1 N5 125.6(2) . . . . ?
C1 N1 B1 N3 53.7(3) . . . . ?
C2 N1 B1 N3 -126.0(2) . . . . ?
C1 N1 B1 C13 178.9(2) . . . . ?
C2 N1 B1 C13 -0.9(3) . . . . ?
C9 N5 B1 N1 50.5(3) . . . . ?
C10 N5 B1 N1 -135.0(2) . . . . ?
C9 N5 B1 N3 -59.9(2) . . . . ?
C10 N5 B1 N3 114.6(3) . . . . ?
C9 N5 B1 C13 171.69(19) . . . . ?
C10 N5 B1 C13 -13.8(3) . . . . ?
C5 N3 B1 N1 -51.4(2) . . . . ?
C6 N3 B1 N1 134.1(2) . . . . ?
C5 N3 B1 N5 59.1(2) . . . . ?
C6 N3 B1 N5 -115.4(2) . . . . ?
C5 N3 B1 C13 -171.94(19) . . . . ?
C6 N3 B1 C13 13.6(3) . . . . ?
C14 C13 B1 N1 87.9(3) . . . . ?
C18 C13 B1 N1 -82.9(3) . . . . ?
C14 C13 B1 N5 -31.7(3) . . . . ?
C18 C13 B1 N5 157.5(2) . . . . ?
C14 C13 B1 N3 -153.3(2) . . . . ?
C18 C13 B1 N3 35.9(3) . . . . ?
O1 S1 C37 F2 56.1(3) . . . . ?
O2 S1 C37 F2 177.0(3) . . . . ?
O3 S1 C37 F2 -64.2(3) . . . . ?
O1 S1 C37 F1 -64.3(3) . . . . ?
O2 S1 C37 F1 56.6(3) . . . . ?
O3 S1 C37 F1 175.4(2) . . . . ?
O1 S1 C37 F3 175.4(3) . . . . ?
O2 S1 C37 F3 -63.8(3) . . . . ?
O3 S1 C37 F3 55.0(3) . . . . ?
C14 C15 C16 C17 2.0(4) . . . . ?
C18 C17 C16 C15 -2.1(4) . . . . ?
N8 C21 C20 N7 -0.4(3) . . . . ?
C19 N7 C20 C21 1.7(3) . . . . ?
B2 N7 C20 C21 177.3(2) . . . . ?
C6 N3 C5 N4 -2.4(2) . . . . ?
B1 N3 C5 N4 -178.03(18) . . . . ?
C6 N3 C5 Co1 172.60(16) . . . . ?
B1 N3 C5 Co1 -3.0(3) . . . . ?
C7 N4 C5 N3 1.9(3) . . . . ?
C8 N4 C5 N3 -177.9(2) . . . . ?
C7 N4 C5 Co1 -172.39(18) . . . . ?
C8 N4 C5 Co1 7.8(4) . . . . ?
C33 C34 C35 C36 1.4(4) . . . . ?
C31 C36 C35 C34 1.7(4) . . . . ?
C19 N7 B2 N11 59.3(2) . . . . ?
C20 N7 B2 N11 -115.9(3) . . . . ?
C19 N7 B2 N9 -51.0(3) . . . . ?
C20 N7 B2 N9 133.7(3) . . . . ?
C19 N7 B2 C31 -171.0(2) . . . . ?
C20 N7 B2 C31 13.7(4) . . . . ?
C32 C31 B2 N11 156.4(2) . . . . ?
C36 C31 B2 N11 -30.4(3) . . . . ?
C32 C31 B2 N9 -84.0(3) . . . . ?
C36 C31 B2 N9 89.2(3) . . . . ?
C32 C31 B2 N7 34.0(3) . . . . ?
C36 C31 B2 N7 -152.8(2) . . . . ?
N11 B2 N9 C23 -54.3(3) . . . . ?
N7 B2 N9 C23 54.5(3) . . . . ?
C31 B2 N9 C23 178.9(2) . . . . ?
N11 B2 N9 C24 125.2(2) . . . . ?
N7 B2 N9 C24 -125.9(2) . . . . ?
C31 B2 N9 C24 -1.5(3) . . . . ?
C23 N9 C24 C25 0.2(3) . . . . ?
B2 N9 C24 C25 -179.4(2) . . . . ?
C24 N9 C23 N10 0.1(3) . . . . ?
B2 N9 C23 N10 179.7(2) . . . . ?
C24 N9 C23 Co2 -179.90(17) . . . . ?
B2 N9 C23 Co2 -0.3(3) . . . . ?
C25 N10 C23 N9 -0.3(3) . . . . ?
C26 N10 C23 N9 179.7(2) . . . . ?
C25 N10 C23 Co2 179.6(2) . . . . ?
C26 N10 C23 Co2 -0.4(4) . . . . ?
N9 C24 C25 N10 -0.4(3) . . . . ?
C23 N10 C25 C24 0.5(3) . . . . ?
C26 N10 C25 C24 -179.5(2) . . . . ?
N9 B2 N11 C27 52.1(3) . . . . ?
N7 B2 N11 C27 -58.0(2) . . . . ?
C31 B2 N11 C27 173.4(2) . . . . ?
N9 B2 N11 C28 -130.6(3) . . . . ?
N7 B2 N11 C28 119.3(3) . . . . ?
C31 B2 N11 C28 -9.2(4) . . . . ?
C29 N12 C27 N11 -0.7(3) . . . . ?
C30 N12 C27 N11 179.9(2) . . . . ?
C29 N12 C27 Co2 175.8(2) . . . . ?
C30 N12 C27 Co2 -3.6(4) . . . . ?
C28 N11 C27 N12 1.3(3) . . . . ?
B2 N11 C27 N12 179.2(2) . . . . ?
C28 N11 C27 Co2 -175.65(18) . . . . ?
B2 N11 C27 Co2 2.2(3) . . . . ?
C27 N11 C28 C29 -1.5(3) . . . . ?
B2 N11 C28 C29 -179.0(3) . . . . ?
N11 C28 C29 N12 1.0(3) . . . . ?
C27 N12 C29 C28 -0.2(3) . . . . ?
C30 N12 C29 C28 179.3(3) . . . . ?

_refine_diff_density_max         1.686
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.080


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Hexane'
