# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_(simes)2CoCl
_database_code_depnum_ccdc_archive 'CCDC 1058164'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        (sIMes)2CoCl
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H52 Cl Co N4'
_chemical_formula_weight         707.26

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   23.591(2)
_cell_length_b                   10.4360(11)
_cell_length_c                   15.7392(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.118(2)
_cell_angle_gamma                90.00
_cell_volume                     3802.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    7371
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.16

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8422
_exptl_absorpt_correction_T_max  0.9164
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36991
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         30.52
_reflns_number_total             11550
_reflns_number_gt                7689
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0616P)²+2.2652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11550
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.036
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.256040(13) 0.01937(3) 0.31609(2) 0.03764(11) Uani 1 1 d . . .
Cl1 Cl 0.28018(3) 0.05679(6) 0.18330(4) 0.0543(2) Uani 1 1 d . . .
N1 N 0.18145(7) -0.18757(15) 0.23960(11) 0.0245(3) Uani 1 1 d . . .
N2 N 0.26419(7) -0.26178(15) 0.30517(11) 0.0238(3) Uani 1 1 d . . .
N3 N 0.23402(7) 0.24235(15) 0.43024(11) 0.0256(3) Uani 1 1 d . . .
N4 N 0.32013(7) 0.23404(16) 0.40241(11) 0.0254(3) Uani 1 1 d . . .
C1 C 0.23160(8) -0.15409(18) 0.29289(12) 0.0212(4) Uani 1 1 d . . .
C2 C 0.26907(8) 0.17183(18) 0.39046(12) 0.0217(4) Uani 1 1 d . . .
C3 C 0.17769(10) -0.3248(2) 0.21775(18) 0.0391(6) Uani 1 1 d . . .
H3A H 0.1673 -0.3380 0.1544 0.047 Uiso 1 1 calc R . .
H3B H 0.1490 -0.3688 0.2458 0.047 Uiso 1 1 calc R . .
C4 C 0.23813(9) -0.3717(2) 0.25350(16) 0.0336(5) Uani 1 1 d . . .
H4A H 0.2376 -0.4487 0.2901 0.040 Uiso 1 1 calc R . .
H4B H 0.2591 -0.3917 0.2064 0.040 Uiso 1 1 calc R . .
C5 C 0.13037(8) -0.10999(18) 0.22237(13) 0.0248(4) Uani 1 1 d . . .
C6 C 0.11126(9) -0.0606(2) 0.13915(14) 0.0289(4) Uani 1 1 d . . .
C7 C 0.05904(9) 0.0062(2) 0.12253(15) 0.0339(5) Uani 1 1 d . . .
H7 H 0.0459 0.0421 0.0667 0.041 Uiso 1 1 calc R . .
C8 C 0.02581(9) 0.0215(2) 0.18561(17) 0.0354(5) Uani 1 1 d . . .
C9 C 0.04617(9) -0.0277(2) 0.26745(16) 0.0328(5) Uani 1 1 d . . .
H9 H 0.0238 -0.0166 0.3110 0.039 Uiso 1 1 calc R . .
C10 C 0.09861(9) -0.09312(19) 0.28790(14) 0.0272(4) Uani 1 1 d . . .
C11 C 0.12070(10) -0.1390(2) 0.37866(15) 0.0348(5) Uani 1 1 d . . .
H11A H 0.1331 -0.2285 0.3773 0.052 Uiso 1 1 calc R . .
H11B H 0.0899 -0.1324 0.4122 0.052 Uiso 1 1 calc R . .
H11C H 0.1536 -0.0860 0.4057 0.052 Uiso 1 1 calc R . .
C12 C -0.03136(11) 0.0913(3) 0.1655(2) 0.0518(7) Uani 1 1 d . . .
H12A H -0.0623 0.0340 0.1758 0.078 Uiso 1 1 calc R . .
H12B H -0.0391 0.1185 0.1048 0.078 Uiso 1 1 calc R . .
H12C H -0.0298 0.1667 0.2030 0.078 Uiso 1 1 calc R . .
C13 C 0.14530(10) -0.0777(3) 0.06839(15) 0.0401(5) Uani 1 1 d . . .
H13A H 0.1866 -0.0671 0.0924 0.060 Uiso 1 1 calc R . .
H13B H 0.1331 -0.0133 0.0232 0.060 Uiso 1 1 calc R . .
H13C H 0.1384 -0.1636 0.0435 0.060 Uiso 1 1 calc R . .
C14 C 0.31913(8) -0.27544(17) 0.36211(12) 0.0228(4) Uani 1 1 d . . .
C15 C 0.32083(10) -0.29671(19) 0.45036(13) 0.0287(4) Uani 1 1 d . . .
C16 C 0.37442(11) -0.3202(2) 0.50340(14) 0.0358(5) Uani 1 1 d . . .
H16 H 0.3761 -0.3360 0.5633 0.043 Uiso 1 1 calc R . .
C17 C 0.42521(10) -0.3215(2) 0.47173(14) 0.0346(5) Uani 1 1 d . . .
C18 C 0.42196(9) -0.2998(2) 0.38407(15) 0.0320(5) Uani 1 1 d . . .
H18 H 0.4565 -0.3010 0.3615 0.038 Uiso 1 1 calc R . .
C19 C 0.36950(9) -0.27637(19) 0.32766(13) 0.0266(4) Uani 1 1 d . . .
C20 C 0.36830(10) -0.2490(3) 0.23386(15) 0.0381(5) Uani 1 1 d . . .
H20A H 0.3524 -0.3231 0.1990 0.057 Uiso 1 1 calc R . .
H20B H 0.4077 -0.2322 0.2252 0.057 Uiso 1 1 calc R . .
H20C H 0.3440 -0.1737 0.2161 0.057 Uiso 1 1 calc R . .
C21 C 0.48310(12) -0.3403(3) 0.53168(18) 0.0527(7) Uani 1 1 d . . .
H21A H 0.4937 -0.2619 0.5653 0.079 Uiso 1 1 calc R . .
H21B H 0.5126 -0.3596 0.4974 0.079 Uiso 1 1 calc R . .
H21C H 0.4804 -0.4117 0.5712 0.079 Uiso 1 1 calc R . .
C22 C 0.26698(12) -0.2901(2) 0.48853(16) 0.0419(6) Uani 1 1 d . . .
H22A H 0.2570 -0.2002 0.4962 0.063 Uiso 1 1 calc R . .
H22B H 0.2739 -0.3335 0.5448 0.063 Uiso 1 1 calc R . .
H22C H 0.2351 -0.3323 0.4494 0.063 Uiso 1 1 calc R . .
C23 C 0.25972(10) 0.3669(2) 0.46290(15) 0.0338(5) Uani 1 1 d . . .
H23A H 0.2545 0.3834 0.5229 0.041 Uiso 1 1 calc R . .
H23B H 0.2428 0.4387 0.4252 0.041 Uiso 1 1 calc R . .
C24 C 0.32303(10) 0.3470(2) 0.45907(16) 0.0375(5) Uani 1 1 d . . .
H24A H 0.3392 0.4222 0.4336 0.045 Uiso 1 1 calc R . .
H24B H 0.3464 0.3297 0.5172 0.045 Uiso 1 1 calc R . .
C25 C 0.17477(9) 0.21886(18) 0.43293(13) 0.0241(4) Uani 1 1 d . . .
C26 C 0.13114(9) 0.25355(19) 0.36312(13) 0.0281(4) Uani 1 1 d . . .
C27 C 0.07394(9) 0.2419(2) 0.37254(15) 0.0324(5) Uani 1 1 d . . .
H27 H 0.0441 0.2669 0.3260 0.039 Uiso 1 1 calc R . .
C28 C 0.05917(10) 0.1951(2) 0.44784(16) 0.0336(5) Uani 1 1 d . . .
C29 C 0.10330(10) 0.1577(2) 0.51495(15) 0.0334(5) Uani 1 1 d . . .
H29 H 0.0936 0.1234 0.5663 0.040 Uiso 1 1 calc R . .
C30 C 0.16120(9) 0.1687(2) 0.50933(13) 0.0281(4) Uani 1 1 d . . .
C31 C 0.20829(11) 0.1286(3) 0.58310(15) 0.0415(6) Uani 1 1 d . . .
H31A H 0.2288 0.2047 0.6096 0.062 Uiso 1 1 calc R . .
H31B H 0.2355 0.0722 0.5613 0.062 Uiso 1 1 calc R . .
H31C H 0.1913 0.0828 0.6265 0.062 Uiso 1 1 calc R . .
C32 C -0.00337(11) 0.1820(3) 0.4554(2) 0.0519(7) Uani 1 1 d . . .
H32A H -0.0266 0.2450 0.4176 0.078 Uiso 1 1 calc R . .
H32B H -0.0071 0.1970 0.5155 0.078 Uiso 1 1 calc R . .
H32C H -0.0170 0.0955 0.4379 0.078 Uiso 1 1 calc R . .
C33 C 0.14559(11) 0.2996(3) 0.27880(15) 0.0403(5) Uani 1 1 d . . .
H33A H 0.1551 0.2259 0.2456 0.060 Uiso 1 1 calc R . .
H33B H 0.1787 0.3578 0.2909 0.060 Uiso 1 1 calc R . .
H33C H 0.1123 0.3448 0.2452 0.060 Uiso 1 1 calc R . .
C34 C 0.36979(8) 0.18188(18) 0.37531(13) 0.0235(4) Uani 1 1 d . . .
C35 C 0.39921(9) 0.07978(19) 0.42206(13) 0.0275(4) Uani 1 1 d . . .
C36 C 0.44501(9) 0.0246(2) 0.39077(15) 0.0311(4) Uani 1 1 d . . .
H36 H 0.4657 -0.0442 0.4220 0.037 Uiso 1 1 calc R . .
C37 C 0.46128(9) 0.0668(2) 0.31566(15) 0.0307(4) Uani 1 1 d . . .
C38 C 0.43211(9) 0.1720(2) 0.27262(14) 0.0291(4) Uani 1 1 d . . .
H38 H 0.4437 0.2038 0.2221 0.035 Uiso 1 1 calc R . .
C39 C 0.38671(8) 0.23113(19) 0.30157(13) 0.0259(4) Uani 1 1 d . . .
C40 C 0.35524(10) 0.3424(2) 0.25292(16) 0.0348(5) Uani 1 1 d . . .
H40A H 0.3653 0.4214 0.2861 0.052 Uiso 1 1 calc R . .
H40B H 0.3135 0.3280 0.2447 0.052 Uiso 1 1 calc R . .
H40C H 0.3665 0.3503 0.1964 0.052 Uiso 1 1 calc R . .
C41 C 0.50895(11) 0.0008(3) 0.28041(19) 0.0452(6) Uani 1 1 d . . .
H41A H 0.5445 0.0513 0.2949 0.068 Uiso 1 1 calc R . .
H41B H 0.4977 -0.0070 0.2174 0.068 Uiso 1 1 calc R . .
H41C H 0.5155 -0.0848 0.3061 0.068 Uiso 1 1 calc R . .
C42 C 0.38154(11) 0.0290(2) 0.50252(15) 0.0394(5) Uani 1 1 d . . .
H42A H 0.3797 0.0998 0.5428 0.059 Uiso 1 1 calc R . .
H42B H 0.4099 -0.0343 0.5301 0.059 Uiso 1 1 calc R . .
H42C H 0.3435 -0.0116 0.4871 0.059 Uiso 1 1 calc R . .


_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 1.9135(19) . ?
Co1 C2 1.9640(19) . ?
Co1 Cl1 2.3029(9) . ?
N1 C1 1.357(2) . ?
N1 C5 1.433(2) . ?
N1 C3 1.472(3) . ?
N2 C1 1.354(2) . ?
N2 C14 1.434(2) . ?
N2 C4 1.470(2) . ?
N3 C2 1.348(2) . ?
N3 C25 1.428(3) . ?
N3 C23 1.484(3) . ?
N4 C2 1.349(2) . ?
N4 C34 1.430(3) . ?
N4 C24 1.472(3) . ?
C3 C4 1.510(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.398(3) . ?
C5 C6 1.399(3) . ?
C6 C7 1.396(3) . ?
C6 C13 1.504(3) . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(3) . ?
C8 C12 1.512(3) . ?
C9 C10 1.395(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.501(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.398(3) . ?
C14 C15 1.399(3) . ?
C15 C16 1.396(3) . ?
C15 C22 1.508(3) . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 C21 1.516(3) . ?
C18 C19 1.398(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.499(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.521(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.401(3) . ?
C25 C30 1.404(3) . ?
C26 C27 1.391(3) . ?
C26 C33 1.511(3) . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(3) . ?
C28 C32 1.509(3) . ?
C29 C30 1.391(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.503(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.396(3) . ?
C34 C35 1.401(3) . ?
C35 C36 1.395(3) . ?
C35 C42 1.504(3) . ?
C36 C37 1.384(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(3) . ?
C37 C41 1.513(3) . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.506(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co1 C2 152.48(8) . . ?
C1 Co1 Cl1 96.05(6) . . ?
C2 Co1 Cl1 111.46(6) . . ?
C1 N1 C5 124.90(16) . . ?
C1 N1 C3 113.63(16) . . ?
C5 N1 C3 119.67(16) . . ?
C1 N2 C14 126.27(16) . . ?
C1 N2 C4 113.78(16) . . ?
C14 N2 C4 119.95(15) . . ?
C2 N3 C25 127.71(16) . . ?
C2 N3 C23 113.15(17) . . ?
C25 N3 C23 118.50(16) . . ?
C2 N4 C34 122.42(16) . . ?
C2 N4 C24 113.95(17) . . ?
C34 N4 C24 122.73(16) . . ?
N2 C1 N1 106.13(16) . . ?
N2 C1 Co1 128.02(14) . . ?
N1 C1 Co1 123.79(14) . . ?
N3 C2 N4 106.47(16) . . ?
N3 C2 Co1 132.81(14) . . ?
N4 C2 Co1 120.39(14) . . ?
N1 C3 C4 102.60(16) . . ?
N1 C3 H3A 111.2 . . ?
C4 C3 H3A 111.2 . . ?
N1 C3 H3B 111.2 . . ?
C4 C3 H3B 111.2 . . ?
H3A C3 H3B 109.2 . . ?
N2 C4 C3 102.56(16) . . ?
N2 C4 H4A 111.3 . . ?
C3 C4 H4A 111.3 . . ?
N2 C4 H4B 111.3 . . ?
C3 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
C10 C5 C6 121.50(19) . . ?
C10 C5 N1 118.83(18) . . ?
C6 C5 N1 119.51(18) . . ?
C7 C6 C5 118.2(2) . . ?
C7 C6 C13 119.9(2) . . ?
C5 C6 C13 121.88(19) . . ?
C8 C7 C6 121.5(2) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C9 C8 C7 118.7(2) . . ?
C9 C8 C12 120.6(2) . . ?
C7 C8 C12 120.7(2) . . ?
C8 C9 C10 122.0(2) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C5 118.0(2) . . ?
C9 C10 C11 120.3(2) . . ?
C5 C10 C11 121.65(19) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 121.33(18) . . ?
C19 C14 N2 119.46(17) . . ?
C15 C14 N2 119.05(18) . . ?
C16 C15 C14 118.1(2) . . ?
C16 C15 C22 120.3(2) . . ?
C14 C15 C22 121.5(2) . . ?
C17 C16 C15 122.2(2) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 118.14(19) . . ?
C16 C17 C21 121.0(2) . . ?
C18 C17 C21 120.8(2) . . ?
C17 C18 C19 122.2(2) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C14 C19 C18 117.98(19) . . ?
C14 C19 C20 121.65(18) . . ?
C18 C19 C20 120.3(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 101.85(16) . . ?
N3 C23 H23A 111.4 . . ?
C24 C23 H23A 111.4 . . ?
N3 C23 H23B 111.4 . . ?
C24 C23 H23B 111.4 . . ?
H23A C23 H23B 109.3 . . ?
N4 C24 C23 101.66(17) . . ?
N4 C24 H24A 111.4 . . ?
C23 C24 H24A 111.4 . . ?
N4 C24 H24B 111.4 . . ?
C23 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
C26 C25 C30 120.92(19) . . ?
C26 C25 N3 120.52(18) . . ?
C30 C25 N3 118.41(18) . . ?
C27 C26 C25 118.37(19) . . ?
C27 C26 C33 120.6(2) . . ?
C25 C26 C33 121.0(2) . . ?
C28 C27 C26 122.0(2) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 118.3(2) . . ?
C27 C28 C32 120.6(2) . . ?
C29 C28 C32 121.1(2) . . ?
C28 C29 C30 122.0(2) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 118.33(19) . . ?
C29 C30 C31 121.1(2) . . ?
C25 C30 C31 120.6(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 121.65(19) . . ?
C39 C34 N4 119.34(18) . . ?
C35 C34 N4 118.98(18) . . ?
C36 C35 C34 117.88(19) . . ?
C36 C35 C42 120.73(19) . . ?
C34 C35 C42 121.4(2) . . ?
C37 C36 C35 122.1(2) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 118.2(2) . . ?
C36 C37 C41 121.1(2) . . ?
C38 C37 C41 120.7(2) . . ?
C39 C38 C37 121.9(2) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C34 118.15(19) . . ?
C38 C39 C40 120.83(19) . . ?
C34 C39 C40 120.98(19) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N2 C1 N1 -174.98(18) . . . . ?
C4 N2 C1 N1 4.8(2) . . . . ?
C14 N2 C1 Co1 21.1(3) . . . . ?
C4 N2 C1 Co1 -159.13(16) . . . . ?
C5 N1 C1 N2 167.81(18) . . . . ?
C3 N1 C1 N2 3.2(2) . . . . ?
C5 N1 C1 Co1 -27.4(3) . . . . ?
C3 N1 C1 Co1 167.98(16) . . . . ?
C2 Co1 C1 N2 -93.4(2) . . . . ?
Cl1 Co1 C1 N2 87.98(17) . . . . ?
C2 Co1 C1 N1 105.3(2) . . . . ?
Cl1 Co1 C1 N1 -73.33(16) . . . . ?
C25 N3 C2 N4 177.39(18) . . . . ?
C23 N3 C2 N4 6.8(2) . . . . ?
C25 N3 C2 Co1 4.2(3) . . . . ?
C23 N3 C2 Co1 -166.41(16) . . . . ?
C34 N4 C2 N3 174.59(17) . . . . ?
C24 N4 C2 N3 5.2(2) . . . . ?
C34 N4 C2 Co1 -11.2(3) . . . . ?
C24 N4 C2 Co1 179.42(15) . . . . ?
C1 Co1 C2 N3 -56.5(3) . . . . ?
Cl1 Co1 C2 N3 121.97(18) . . . . ?
C1 Co1 C2 N4 130.97(18) . . . . ?
Cl1 Co1 C2 N4 -50.52(16) . . . . ?
C1 N1 C3 C4 -9.3(3) . . . . ?
C5 N1 C3 C4 -174.75(19) . . . . ?
C1 N2 C4 C3 -10.2(3) . . . . ?
C14 N2 C4 C3 169.52(19) . . . . ?
N1 C3 C4 N2 10.8(2) . . . . ?
C1 N1 C5 C10 -70.8(3) . . . . ?
C3 N1 C5 C10 93.0(2) . . . . ?
C1 N1 C5 C6 113.7(2) . . . . ?
C3 N1 C5 C6 -82.5(3) . . . . ?
C10 C5 C6 C7 -0.3(3) . . . . ?
N1 C5 C6 C7 175.13(18) . . . . ?
C10 C5 C6 C13 179.7(2) . . . . ?
N1 C5 C6 C13 -5.0(3) . . . . ?
C5 C6 C7 C8 -1.5(3) . . . . ?
C13 C6 C7 C8 178.6(2) . . . . ?
C6 C7 C8 C9 2.0(3) . . . . ?
C6 C7 C8 C12 -178.4(2) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C12 C8 C9 C10 179.7(2) . . . . ?
C8 C9 C10 C5 -1.0(3) . . . . ?
C8 C9 C10 C11 176.7(2) . . . . ?
C6 C5 C10 C9 1.5(3) . . . . ?
N1 C5 C10 C9 -173.95(17) . . . . ?
C6 C5 C10 C11 -176.23(19) . . . . ?
N1 C5 C10 C11 8.4(3) . . . . ?
C1 N2 C14 C19 -103.3(2) . . . . ?
C4 N2 C14 C19 77.0(2) . . . . ?
C1 N2 C14 C15 81.3(2) . . . . ?
C4 N2 C14 C15 -98.5(2) . . . . ?
C19 C14 C15 C16 -0.6(3) . . . . ?
N2 C14 C15 C16 174.81(17) . . . . ?
C19 C14 C15 C22 177.30(19) . . . . ?
N2 C14 C15 C22 -7.3(3) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C22 C15 C16 C17 -177.1(2) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C15 C16 C17 C21 176.7(2) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C21 C17 C18 C19 -177.1(2) . . . . ?
C15 C14 C19 C18 0.3(3) . . . . ?
N2 C14 C19 C18 -175.11(18) . . . . ?
C15 C14 C19 C20 -177.7(2) . . . . ?
N2 C14 C19 C20 6.9(3) . . . . ?
C17 C18 C19 C14 -0.2(3) . . . . ?
C17 C18 C19 C20 177.9(2) . . . . ?
C2 N3 C23 C24 -15.1(2) . . . . ?
C25 N3 C23 C24 173.40(18) . . . . ?
C2 N4 C24 C23 -14.1(2) . . . . ?
C34 N4 C24 C23 176.51(19) . . . . ?
N3 C23 C24 N4 16.0(2) . . . . ?
C2 N3 C25 C26 -80.7(3) . . . . ?
C23 N3 C25 C26 89.4(2) . . . . ?
C2 N3 C25 C30 103.7(2) . . . . ?
C23 N3 C25 C30 -86.2(2) . . . . ?
C30 C25 C26 C27 2.5(3) . . . . ?
N3 C25 C26 C27 -172.95(18) . . . . ?
C30 C25 C26 C33 -176.1(2) . . . . ?
N3 C25 C26 C33 8.5(3) . . . . ?
C25 C26 C27 C28 -1.3(3) . . . . ?
C33 C26 C27 C28 177.3(2) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C26 C27 C28 C32 -179.1(2) . . . . ?
C27 C28 C29 C30 1.5(3) . . . . ?
C32 C28 C29 C30 179.9(2) . . . . ?
C28 C29 C30 C25 -0.3(3) . . . . ?
C28 C29 C30 C31 179.5(2) . . . . ?
C26 C25 C30 C29 -1.8(3) . . . . ?
N3 C25 C30 C29 173.80(18) . . . . ?
C26 C25 C30 C31 178.4(2) . . . . ?
N3 C25 C30 C31 -6.0(3) . . . . ?
C2 N4 C34 C39 104.9(2) . . . . ?
C24 N4 C34 C39 -86.6(2) . . . . ?
C2 N4 C34 C35 -73.1(2) . . . . ?
C24 N4 C34 C35 95.4(2) . . . . ?
C39 C34 C35 C36 -2.5(3) . . . . ?
N4 C34 C35 C36 175.52(17) . . . . ?
C39 C34 C35 C42 178.69(19) . . . . ?
N4 C34 C35 C42 -3.3(3) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C42 C35 C36 C37 178.2(2) . . . . ?
C35 C36 C37 C38 2.9(3) . . . . ?
C35 C36 C37 C41 -176.6(2) . . . . ?
C36 C37 C38 C39 -2.2(3) . . . . ?
C41 C37 C38 C39 177.4(2) . . . . ?
C37 C38 C39 C34 -0.8(3) . . . . ?
C37 C38 C39 C40 -178.69(19) . . . . ?
C35 C34 C39 C38 3.2(3) . . . . ?
N4 C34 C39 C38 -174.81(17) . . . . ?
C35 C34 C39 C40 -178.94(18) . . . . ?
N4 C34 C39 C40 3.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.52
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.879
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.067
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane and benzene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1058165'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[Co(sMes)2][BPh4]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H72 B Co N4'
_chemical_formula_weight         991.01

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   29.581(3)
_cell_length_b                   11.9267(11)
_cell_length_c                   32.317(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.110(2)
_cell_angle_gamma                90
_cell_volume                     11188.2(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    8893
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             4224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.350
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54545
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.284
_diffrn_reflns_theta_max         30.611
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17174
_reflns_number_gt                11252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0916P)²+0.8800P] 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         17174
_refine_ls_number_parameters     661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1669
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.042
_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 0.08799(2) 0.79255(2) 0.14487(2) 0.02304(8) Uani 1 1 d . . . . .
N1 N -0.01190(5) 0.74808(15) 0.13446(6) 0.0299(4) Uani 1 1 d . . . . .
N2 N 0.03021(5) 0.60630(14) 0.15951(6) 0.0292(4) Uani 1 1 d . . . . .
N3 N 0.15015(6) 0.98223(14) 0.14814(6) 0.0323(4) Uani 1 1 d . . . . .
N4 N 0.18417(6) 0.82831(15) 0.13584(6) 0.0309(4) Uani 1 1 d . . . . .
B1 B 0.82562(7) 0.52070(18) 0.08332(6) 0.0213(4) Uani 1 1 d . . . . .
C1 C 0.03134(7) 0.71287(16) 0.14658(6) 0.0257(4) Uani 1 1 d . . . . .
C2 C 0.14467(7) 0.87136(16) 0.14261(6) 0.0253(4) Uani 1 1 d . . . . .
C3 C -0.04671(7) 0.65953(18) 0.13564(8) 0.0377(5) Uani 1 1 d . . . . .
H3A H -0.0628 0.6388 0.1069 0.045 Uiso 1 1 calc R U . . .
H3B H -0.0697 0.6835 0.1524 0.045 Uiso 1 1 calc R U . . .
C4 C -0.01719(7) 0.56250(19) 0.15702(8) 0.0355(5) Uani 1 1 d . . . . .
H4A H -0.0236 0.5470 0.1854 0.043 Uiso 1 1 calc R U . . .
H4B H -0.0223 0.4933 0.1398 0.043 Uiso 1 1 calc R U . . .
C5 C -0.02537(7) 0.85349(17) 0.11429(7) 0.0288(4) Uani 1 1 d . . . . .
C6 C -0.04425(7) 0.93539(19) 0.13674(8) 0.0344(5) Uani 1 1 d . . . . .
C7 C -0.06126(8) 1.0322(2) 0.11545(9) 0.0440(6) Uani 1 1 d . . . . .
H7 H -0.0745 1.0884 0.1302 0.053 Uiso 1 1 calc R U . . .
C8 C -0.05957(8) 1.0498(2) 0.07367(9) 0.0457(6) Uani 1 1 d . . . . .
C9 C -0.03919(9) 0.9683(2) 0.05246(8) 0.0451(6) Uani 1 1 d . . . . .
H9 H -0.0372 0.9805 0.0238 0.054 Uiso 1 1 calc R U . . .
C10 C -0.02171(8) 0.86969(19) 0.07214(7) 0.0363(5) Uani 1 1 d . . . . .
C11 C 0.00049(11) 0.7837(2) 0.04834(9) 0.0556(7) Uani 1 1 d . . . . .
H11A H -0.0057 0.8026 0.0183 0.083 Uiso 1 1 calc R U . . .
H11B H -0.0122 0.7094 0.0523 0.083 Uiso 1 1 calc R U . . .
H11C H 0.0338 0.7832 0.0590 0.083 Uiso 1 1 calc R U . . .
C12 C -0.07891(12) 1.1553(3) 0.05136(13) 0.0740(10) Uani 1 1 d . . . . .
H12A H -0.1040 1.1838 0.0643 0.111 Uiso 1 1 calc R U . . .
H12B H -0.0908 1.1388 0.0215 0.111 Uiso 1 1 calc R U . . .
H12C H -0.0546 1.2120 0.0537 0.111 Uiso 1 1 calc R U . . .
C13 C -0.04546(10) 0.9199(2) 0.18270(9) 0.0514(7) Uani 1 1 d . . . . .
H13A H -0.0511 0.9924 0.1951 0.077 Uiso 1 1 calc R U . . .
H13B H -0.0159 0.8898 0.1974 0.077 Uiso 1 1 calc R U . . .
H13C H -0.0702 0.8676 0.1856 0.077 Uiso 1 1 calc R U . . .
C14 C 0.07033(6) 0.54335(17) 0.17823(6) 0.0253(4) Uani 1 1 d . . . . .
C15 C 0.09047(7) 0.56267(19) 0.22015(7) 0.0320(5) Uani 1 1 d . . . . .
C16 C 0.12810(7) 0.4970(2) 0.23799(7) 0.0380(5) Uani 1 1 d . . . . .
H16 H 0.1424 0.5090 0.2666 0.046 Uiso 1 1 calc R U . . .
C17 C 0.14530(7) 0.4141(2) 0.21479(7) 0.0351(5) Uani 1 1 d . . . . .
C18 C 0.12487(7) 0.39951(19) 0.17317(7) 0.0336(5) Uani 1 1 d . . . . .
H18 H 0.1367 0.3438 0.1571 0.040 Uiso 1 1 calc R U . . .
C19 C 0.08763(7) 0.46325(18) 0.15390(7) 0.0289(4) Uani 1 1 d . . . . .
C20 C 0.06811(9) 0.4500(2) 0.10735(7) 0.0449(6) Uani 1 1 d . . . . .
H20A H 0.0828 0.3859 0.0963 0.067 Uiso 1 1 calc R U . . .
H20B H 0.0741 0.5182 0.0924 0.067 Uiso 1 1 calc R U . . .
H20C H 0.0348 0.4372 0.1032 0.067 Uiso 1 1 calc R U . . .
C21 C 0.18567(9) 0.3429(3) 0.23544(9) 0.0540(7) Uani 1 1 d . . . . .
H21A H 0.1963 0.2972 0.2140 0.081 Uiso 1 1 calc R U . . .
H21B H 0.1761 0.2937 0.2565 0.081 Uiso 1 1 calc R U . . .
H21C H 0.2108 0.3915 0.2493 0.081 Uiso 1 1 calc R U . . .
C22 C 0.07349(9) 0.6536(3) 0.24609(9) 0.0507(7) Uani 1 1 d . . . . .
H22A H 0.0902 0.6490 0.2753 0.076 Uiso 1 1 calc R U . . .
H22B H 0.0405 0.6435 0.2453 0.076 Uiso 1 1 calc R U . . .
H22C H 0.0788 0.7272 0.2344 0.076 Uiso 1 1 calc R U . . .
C23 C 0.19691(8) 1.0216(2) 0.14689(10) 0.0510(7) Uani 1 1 d . . . . .
H23A H 0.2126 1.0499 0.1748 0.061 Uiso 1 1 calc R U . . .
H23B H 0.1965 1.0812 0.1255 0.061 Uiso 1 1 calc R U . . .
C24 C 0.22007(8) 0.91432(19) 0.13461(10) 0.0494(7) Uani 1 1 d . . . . .
H24A H 0.2273 0.9207 0.1061 0.059 Uiso 1 1 calc R U . . .
H24B H 0.2487 0.8973 0.1551 0.059 Uiso 1 1 calc R U . . .
C25 C 0.11424(7) 1.05216(16) 0.15798(7) 0.0275(4) Uani 1 1 d . . . . .
C26 C 0.11077(7) 1.06537(19) 0.20031(7) 0.0332(5) Uani 1 1 d . . . . .
C27 C 0.07492(8) 1.1315(2) 0.20918(8) 0.0387(5) Uani 1 1 d . . . . .
H27 H 0.0720 1.1417 0.2377 0.046 Uiso 1 1 calc R U . . .
C28 C 0.04349(8) 1.18254(19) 0.17751(9) 0.0392(5) Uani 1 1 d . . . . .
C29 C 0.04762(8) 1.1662(2) 0.13608(8) 0.0381(5) Uani 1 1 d . . . . .
H29 H 0.0258 1.2000 0.1143 0.046 Uiso 1 1 calc R U . . .
C30 C 0.08291(7) 1.10143(19) 0.12528(7) 0.0340(5) Uani 1 1 d . . . . .
C31 C 0.08653(11) 1.0834(3) 0.07961(8) 0.0548(7) Uani 1 1 d . . . . .
H31A H 0.1168 1.1089 0.0753 0.082 Uiso 1 1 calc R U . . .
H31B H 0.0623 1.1262 0.0613 0.082 Uiso 1 1 calc R U . . .
H31C H 0.0828 1.0035 0.0727 0.082 Uiso 1 1 calc R U . . .
C32 C 0.00522(10) 1.2550(3) 0.18821(11) 0.0615(8) Uani 1 1 d . . . . .
H32A H -0.0149 1.2799 0.1621 0.092 Uiso 1 1 calc R U . . .
H32B H 0.0186 1.3205 0.2044 0.092 Uiso 1 1 calc R U . . .
H32C H -0.0128 1.2115 0.2050 0.092 Uiso 1 1 calc R U . . .
C33 C 0.14373(10) 1.0077(2) 0.23538(8) 0.0518(7) Uani 1 1 d . . . . .
H33A H 0.1449 0.9275 0.2291 0.078 Uiso 1 1 calc R U . . .
H33B H 0.1331 1.0180 0.2621 0.078 Uiso 1 1 calc R U . . .
H33C H 0.1745 1.0403 0.2377 0.078 Uiso 1 1 calc R U . . .
C34 C 0.19001(7) 0.71318(16) 0.12512(7) 0.0269(4) Uani 1 1 d . . . . .
C35 C 0.17513(8) 0.67840(18) 0.08331(7) 0.0337(5) Uani 1 1 d . . . . .
C36 C 0.18180(8) 0.56699(19) 0.07355(7) 0.0370(5) Uani 1 1 d . . . . .
H36 H 0.1717 0.5421 0.0454 0.044 Uiso 1 1 calc R U . . .
C37 C 0.20277(7) 0.49089(18) 0.10382(7) 0.0307(4) Uani 1 1 d . . . . .
C38 C 0.21685(7) 0.52858(18) 0.14492(7) 0.0304(4) Uani 1 1 d . . . . .
H38 H 0.2314 0.4775 0.1659 0.036 Uiso 1 1 calc R U . . .
C39 C 0.21032(7) 0.63905(18) 0.15628(7) 0.0299(4) Uani 1 1 d . . . . .
C40 C 0.22448(10) 0.6752(2) 0.20164(8) 0.0518(7) Uani 1 1 d . . . . .
H40A H 0.2503 0.7281 0.2042 0.078 Uiso 1 1 calc R U . . .
H40B H 0.2340 0.6095 0.2194 0.078 Uiso 1 1 calc R U . . .
H40C H 0.1984 0.7117 0.2108 0.078 Uiso 1 1 calc R U . . .
C41 C 0.21009(9) 0.37085(19) 0.09188(8) 0.0425(6) Uani 1 1 d . . . . .
H41A H 0.2283 0.3315 0.1161 0.064 Uiso 1 1 calc R U . . .
H41B H 0.2266 0.3693 0.0683 0.064 Uiso 1 1 calc R U . . .
H41C H 0.1802 0.3337 0.0834 0.064 Uiso 1 1 calc R U . . .
C42 C 0.15341(13) 0.7583(3) 0.04926(9) 0.0624(9) Uani 1 1 d . . . . .
H42A H 0.1749 0.8195 0.0470 0.094 Uiso 1 1 calc R U . . .
H42B H 0.1251 0.7891 0.0562 0.094 Uiso 1 1 calc R U . . .
H42C H 0.1460 0.7183 0.0223 0.094 Uiso 1 1 calc R U . . .
C43 C 0.82676(6) 0.63124(16) 0.11461(6) 0.0224(4) Uani 1 1 d . . . . .
C44 C 0.81056(7) 0.62449(19) 0.15259(6) 0.0294(4) Uani 1 1 d . . . . .
H44 H 0.8011 0.5535 0.1611 0.035 Uiso 1 1 calc R U . . .
C45 C 0.80772(9) 0.7168(2) 0.17839(7) 0.0406(6) Uani 1 1 d . . . . .
H45 H 0.7965 0.7077 0.2038 0.049 Uiso 1 1 calc R U . . .
C46 C 0.82107(8) 0.8206(2) 0.16714(8) 0.0426(6) Uani 1 1 d . . . . .
H46 H 0.8192 0.8838 0.1846 0.051 Uiso 1 1 calc R U . . .
C47 C 0.83729(8) 0.8320(2) 0.12992(8) 0.0399(5) Uani 1 1 d . . . . .
H47 H 0.8466 0.9035 0.1217 0.048 Uiso 1 1 calc R U . . .
C48 C 0.83992(7) 0.73865(18) 0.10445(7) 0.0295(4) Uani 1 1 d . . . . .
H48 H 0.8512 0.7486 0.0791 0.035 Uiso 1 1 calc R U . . .
C49 C 0.77604(6) 0.51948(16) 0.04989(6) 0.0230(4) Uani 1 1 d . . . . .
C50 C 0.76692(7) 0.44227(19) 0.01661(7) 0.0340(5) Uani 1 1 d . . . . .
H50 H 0.7897 0.3878 0.0142 0.041 Uiso 1 1 calc R U . . .
C51 C 0.72614(9) 0.4416(2) -0.01307(8) 0.0459(6) Uani 1 1 d . . . . .
H51 H 0.7216 0.3871 -0.0349 0.055 Uiso 1 1 calc R U . . .
C52 C 0.69202(8) 0.5196(2) -0.01103(8) 0.0427(6) Uani 1 1 d . . . . .
H52 H 0.6641 0.5194 -0.0312 0.051 Uiso 1 1 calc R U . . .
C53 C 0.69960(7) 0.5976(2) 0.02105(7) 0.0363(5) Uani 1 1 d . . . . .
H53 H 0.6766 0.6520 0.0230 0.044 Uiso 1 1 calc R U . . .
C54 C 0.74067(7) 0.59730(17) 0.05059(6) 0.0275(4) Uani 1 1 d . . . . .
H54 H 0.7449 0.6524 0.0722 0.033 Uiso 1 1 calc R U . . .
C55 C 0.86613(6) 0.52846(16) 0.05467(6) 0.0227(4) Uani 1 1 d . . . . .
C56 C 0.86372(7) 0.60873(19) 0.02249(6) 0.0298(4) Uani 1 1 d . . . . .
H56 H 0.8381 0.6581 0.0171 0.036 Uiso 1 1 calc R U . . .
C57 C 0.89760(8) 0.6183(2) -0.00176(7) 0.0389(5) Uani 1 1 d . . . . .
H57 H 0.8952 0.6756 -0.0225 0.047 Uiso 1 1 calc R U . . .
C58 C 0.93462(8) 0.5460(2) 0.00390(7) 0.0373(5) Uani 1 1 d . . . . .
H58 H 0.9575 0.5525 -0.0129 0.045 Uiso 1 1 calc R U . . .
C59 C 0.93788(7) 0.4635(2) 0.03463(7) 0.0331(5) Uani 1 1 d . . . . .
H59 H 0.9629 0.4123 0.0388 0.040 Uiso 1 1 calc R U . . .
C60 C 0.90406(7) 0.45632(17) 0.05941(6) 0.0272(4) Uani 1 1 d . . . . .
H60 H 0.9070 0.3997 0.0805 0.033 Uiso 1 1 calc R U . . .
C61 C 0.83413(6) 0.40545(17) 0.11206(6) 0.0236(4) Uani 1 1 d . . . . .
C62 C 0.86831(7) 0.4021(2) 0.14877(7) 0.0321(5) Uani 1 1 d . . . . .
H62 H 0.8855 0.4683 0.1571 0.038 Uiso 1 1 calc R U . . .
C63 C 0.87829(9) 0.3065(2) 0.17371(8) 0.0435(6) Uani 1 1 d . . . . .
H63 H 0.9017 0.3083 0.1984 0.052 Uiso 1 1 calc R U . . .
C64 C 0.85377(10) 0.2090(2) 0.16220(9) 0.0491(7) Uani 1 1 d . . . . .
H64 H 0.8602 0.1435 0.1790 0.059 Uiso 1 1 calc R U . . .
C65 C 0.81983(9) 0.2071(2) 0.12609(8) 0.0423(6) Uani 1 1 d . . . . .
H65 H 0.8030 0.1402 0.1179 0.051 Uiso 1 1 calc R U . . .
C66 C 0.81054(7) 0.30388(17) 0.10196(7) 0.0308(4) Uani 1 1 d . . . . .
H66 H 0.7870 0.3012 0.0774 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C2 1.9358(19) . ?
Co1 C1 1.9364(19) . ?
N1 C1 1.331(2) . ?
N1 C5 1.437(3) . ?
N1 C3 1.481(3) . ?
N2 C1 1.340(3) . ?
N2 C14 1.436(2) . ?
N2 C4 1.484(2) . ?
N3 C2 1.340(3) . ?
N3 C25 1.434(2) . ?
N3 C23 1.469(3) . ?
N4 C2 1.333(2) . ?
N4 C34 1.435(3) . ?
N4 C24 1.482(3) . ?
B1 C49 1.646(3) . ?
B1 C61 1.651(3) . ?
B1 C55 1.652(3) . ?
B1 C43 1.658(3) . ?
C3 C4 1.532(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.396(3) . ?
C5 C10 1.401(3) . ?
C6 C7 1.388(3) . ?
C6 C13 1.504(4) . ?
C7 C8 1.377(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(4) . ?
C8 C12 1.507(4) . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.506(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.390(3) . ?
C14 C19 1.396(3) . ?
C15 C16 1.392(3) . ?
C15 C22 1.514(3) . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(3) . ?
C17 C21 1.512(3) . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.512(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.538(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.394(3) . ?
C25 C26 1.400(3) . ?
C26 C27 1.395(3) . ?
C26 C33 1.511(3) . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(3) . ?
C28 C32 1.516(3) . ?
C29 C30 1.396(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.515(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.387(3) . ?
C34 C35 1.401(3) . ?
C35 C36 1.389(3) . ?
C35 C42 1.503(3) . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(3) . ?
C37 C41 1.509(3) . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.508(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.396(3) . ?
C43 C44 1.403(3) . ?
C44 C45 1.393(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.402(3) . ?
C49 C54 1.402(3) . ?
C50 C51 1.389(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.399(3) . ?
C55 C56 1.405(3) . ?
C56 C57 1.391(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.399(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.403(3) . ?
C61 C66 1.405(3) . ?
C62 C63 1.395(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.385(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Co1 C1 179.39(9) . . ?
C1 N1 C5 125.19(17) . . ?
C1 N1 C3 113.64(17) . . ?
C5 N1 C3 120.15(16) . . ?
C1 N2 C14 123.98(16) . . ?
C1 N2 C4 113.39(16) . . ?
C14 N2 C4 122.31(16) . . ?
C2 N3 C25 121.86(16) . . ?
C2 N3 C23 113.69(17) . . ?
C25 N3 C23 124.23(17) . . ?
C2 N4 C34 123.96(16) . . ?
C2 N4 C24 113.14(17) . . ?
C34 N4 C24 122.39(16) . . ?
C49 B1 C61 112.47(15) . . ?
C49 B1 C55 106.46(15) . . ?
C61 B1 C55 108.27(15) . . ?
C49 B1 C43 108.56(15) . . ?
C61 B1 C43 109.64(15) . . ?
C55 B1 C43 111.45(15) . . ?
N1 C1 N2 108.09(17) . . ?
N1 C1 Co1 128.63(15) . . ?
N2 C1 Co1 123.23(14) . . ?
N4 C2 N3 108.35(17) . . ?
N4 C2 Co1 127.77(15) . . ?
N3 C2 Co1 123.89(14) . . ?
N1 C3 C4 102.21(16) . . ?
N1 C3 H3A 111.3 . . ?
C4 C3 H3A 111.3 . . ?
N1 C3 H3B 111.3 . . ?
C4 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
N2 C4 C3 102.07(16) . . ?
N2 C4 H4A 111.4 . . ?
C3 C4 H4A 111.4 . . ?
N2 C4 H4B 111.4 . . ?
C3 C4 H4B 111.4 . . ?
H4A C4 H4B 109.2 . . ?
C6 C5 C10 121.5(2) . . ?
C6 C5 N1 118.7(2) . . ?
C10 C5 N1 119.69(19) . . ?
C7 C6 C5 117.9(2) . . ?
C7 C6 C13 121.1(2) . . ?
C5 C6 C13 121.0(2) . . ?
C8 C7 C6 122.3(2) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 C8 C9 118.5(2) . . ?
C7 C8 C12 120.9(3) . . ?
C9 C8 C12 120.5(3) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C5 118.1(2) . . ?
C9 C10 C11 120.2(2) . . ?
C5 C10 C11 121.7(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 121.86(19) . . ?
C15 C14 N2 119.20(19) . . ?
C19 C14 N2 118.93(18) . . ?
C14 C15 C16 117.9(2) . . ?
C14 C15 C22 122.2(2) . . ?
C16 C15 C22 119.9(2) . . ?
C15 C16 C17 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 118.6(2) . . ?
C18 C17 C21 121.4(2) . . ?
C16 C17 C21 120.0(2) . . ?
C17 C18 C19 122.2(2) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C14 118.0(2) . . ?
C18 C19 C20 120.6(2) . . ?
C14 C19 C20 121.39(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 102.13(17) . . ?
N3 C23 H23A 111.3 . . ?
C24 C23 H23A 111.3 . . ?
N3 C23 H23B 111.3 . . ?
C24 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
N4 C24 C23 102.21(16) . . ?
N4 C24 H24A 111.3 . . ?
C23 C24 H24A 111.3 . . ?
N4 C24 H24B 111.3 . . ?
C23 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C30 C25 C26 122.01(19) . . ?
C30 C25 N3 119.32(19) . . ?
C26 C25 N3 118.6(2) . . ?
C27 C26 C25 117.8(2) . . ?
C27 C26 C33 120.6(2) . . ?
C25 C26 C33 121.57(19) . . ?
C28 C27 C26 121.7(2) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 118.8(2) . . ?
C29 C28 C32 120.7(2) . . ?
C27 C28 C32 120.5(2) . . ?
C28 C29 C30 122.0(2) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C29 117.6(2) . . ?
C25 C30 C31 121.1(2) . . ?
C29 C30 C31 121.2(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 121.54(19) . . ?
C39 C34 N4 119.35(19) . . ?
C35 C34 N4 119.11(19) . . ?
C36 C35 C34 118.1(2) . . ?
C36 C35 C42 120.0(2) . . ?
C34 C35 C42 121.9(2) . . ?
C35 C36 C37 121.9(2) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 118.23(19) . . ?
C38 C37 C41 121.4(2) . . ?
C36 C37 C41 120.4(2) . . ?
C37 C38 C39 121.9(2) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C34 C39 C38 118.4(2) . . ?
C34 C39 C40 121.6(2) . . ?
C38 C39 C40 120.1(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 114.58(18) . . ?
C48 C43 B1 124.05(17) . . ?
C44 C43 B1 121.17(17) . . ?
C45 C44 C43 123.3(2) . . ?
C45 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
C46 C45 C44 120.1(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.0(2) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C46 C47 C48 120.1(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 122.9(2) . . ?
C47 C48 H48 118.5 . . ?
C43 C48 H48 118.5 . . ?
C50 C49 C54 114.41(18) . . ?
C50 C49 B1 121.66(17) . . ?
C54 C49 B1 123.85(17) . . ?
C51 C50 C49 123.2(2) . . ?
C51 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
C52 C51 C50 120.5(2) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 118.4(2) . . ?
C53 C52 H52 120.8 . . ?
C51 C52 H52 120.8 . . ?
C52 C53 C54 120.5(2) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 123.1(2) . . ?
C53 C54 H54 118.5 . . ?
C49 C54 H54 118.5 . . ?
C60 C55 C56 115.18(17) . . ?
C60 C55 B1 123.86(17) . . ?
C56 C55 B1 120.94(17) . . ?
C57 C56 C55 122.3(2) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C58 C57 C56 120.9(2) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C59 118.84(19) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 H58 120.6 . . ?
C58 C59 C60 119.6(2) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C55 C60 C59 123.1(2) . . ?
C55 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
C62 C61 C66 114.61(19) . . ?
C62 C61 B1 120.42(18) . . ?
C66 C61 B1 124.91(18) . . ?
C63 C62 C61 123.3(2) . . ?
C63 C62 H62 118.3 . . ?
C61 C62 H62 118.3 . . ?
C64 C63 C62 119.4(2) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 119.9(2) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C66 119.4(2) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C65 C66 C61 123.4(2) . . ?
C65 C66 H66 118.3 . . ?
C61 C66 H66 118.3 . . ?

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 N2 -172.88(19) . . . . ?
C3 N1 C1 N2 -4.5(3) . . . . ?
C5 N1 C1 Co1 4.7(3) . . . . ?
C3 N1 C1 Co1 173.08(17) . . . . ?
C14 N2 C1 N1 -174.48(19) . . . . ?
C4 N2 C1 N1 -0.8(3) . . . . ?
C14 N2 C1 Co1 7.8(3) . . . . ?
C4 N2 C1 Co1 -178.56(15) . . . . ?
C34 N4 C2 N3 -174.5(2) . . . . ?
C24 N4 C2 N3 -2.6(3) . . . . ?
C34 N4 C2 Co1 5.8(3) . . . . ?
C24 N4 C2 Co1 177.79(18) . . . . ?
C25 N3 C2 N4 -177.2(2) . . . . ?
C23 N3 C2 N4 -2.3(3) . . . . ?
C25 N3 C2 Co1 2.5(3) . . . . ?
C23 N3 C2 Co1 177.36(18) . . . . ?
C1 N1 C3 C4 7.5(3) . . . . ?
C5 N1 C3 C4 176.57(19) . . . . ?
C1 N2 C4 C3 5.3(3) . . . . ?
C14 N2 C4 C3 179.1(2) . . . . ?
N1 C3 C4 N2 -7.0(2) . . . . ?
C1 N1 C5 C6 -110.3(2) . . . . ?
C3 N1 C5 C6 82.0(3) . . . . ?
C1 N1 C5 C10 73.2(3) . . . . ?
C3 N1 C5 C10 -94.5(3) . . . . ?
C10 C5 C6 C7 2.7(3) . . . . ?
N1 C5 C6 C7 -173.74(18) . . . . ?
C10 C5 C6 C13 -176.4(2) . . . . ?
N1 C5 C6 C13 7.2(3) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C13 C6 C7 C8 178.4(2) . . . . ?
C6 C7 C8 C9 -1.4(4) . . . . ?
C6 C7 C8 C12 179.2(2) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C12 C8 C9 C10 -179.1(3) . . . . ?
C8 C9 C10 C5 0.4(4) . . . . ?
C8 C9 C10 C11 -179.5(2) . . . . ?
C6 C5 C10 C9 -2.6(3) . . . . ?
N1 C5 C10 C9 173.84(19) . . . . ?
C6 C5 C10 C11 177.3(2) . . . . ?
N1 C5 C10 C11 -6.3(3) . . . . ?
C1 N2 C14 C15 77.4(3) . . . . ?
C4 N2 C14 C15 -95.7(2) . . . . ?
C1 N2 C14 C19 -103.5(2) . . . . ?
C4 N2 C14 C19 83.4(3) . . . . ?
C19 C14 C15 C16 -1.8(3) . . . . ?
N2 C14 C15 C16 177.26(19) . . . . ?
C19 C14 C15 C22 176.7(2) . . . . ?
N2 C14 C15 C22 -4.3(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C22 C15 C16 C17 -178.6(2) . . . . ?
C15 C16 C17 C18 1.4(3) . . . . ?
C15 C16 C17 C21 -178.8(2) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C21 C17 C18 C19 179.4(2) . . . . ?
C17 C18 C19 C14 -1.0(3) . . . . ?
C17 C18 C19 C20 175.9(2) . . . . ?
C15 C14 C19 C18 2.3(3) . . . . ?
N2 C14 C19 C18 -176.73(18) . . . . ?
C15 C14 C19 C20 -174.5(2) . . . . ?
N2 C14 C19 C20 6.4(3) . . . . ?
C2 N3 C23 C24 5.8(3) . . . . ?
C25 N3 C23 C24 -179.5(2) . . . . ?
C2 N4 C24 C23 5.9(3) . . . . ?
C34 N4 C24 C23 178.0(2) . . . . ?
N3 C23 C24 N4 -6.4(3) . . . . ?
C2 N3 C25 C30 -90.8(3) . . . . ?
C23 N3 C25 C30 94.9(3) . . . . ?
C2 N3 C25 C26 86.8(3) . . . . ?
C23 N3 C25 C26 -87.5(3) . . . . ?
C30 C25 C26 C27 -0.9(3) . . . . ?
N3 C25 C26 C27 -178.44(19) . . . . ?
C30 C25 C26 C33 177.4(2) . . . . ?
N3 C25 C26 C33 -0.1(3) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C33 C26 C27 C28 -178.1(2) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
C26 C27 C28 C32 -179.3(2) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C32 C28 C29 C30 178.9(2) . . . . ?
C26 C25 C30 C29 0.5(3) . . . . ?
N3 C25 C30 C29 178.09(18) . . . . ?
C26 C25 C30 C31 -178.3(2) . . . . ?
N3 C25 C30 C31 -0.7(3) . . . . ?
C28 C29 C30 C25 0.5(3) . . . . ?
C28 C29 C30 C31 179.3(2) . . . . ?
C2 N4 C34 C39 -99.8(2) . . . . ?
C24 N4 C34 C39 88.9(3) . . . . ?
C2 N4 C34 C35 80.3(3) . . . . ?
C24 N4 C34 C35 -90.9(3) . . . . ?
C39 C34 C35 C36 -0.8(3) . . . . ?
N4 C34 C35 C36 179.00(19) . . . . ?
C39 C34 C35 C42 -179.5(2) . . . . ?
N4 C34 C35 C42 0.3(3) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C42 C35 C36 C37 178.4(2) . . . . ?
C35 C36 C37 C38 0.6(3) . . . . ?
C35 C36 C37 C41 -179.1(2) . . . . ?
C36 C37 C38 C39 0.3(3) . . . . ?
C41 C37 C38 C39 179.9(2) . . . . ?
C35 C34 C39 C38 1.7(3) . . . . ?
N4 C34 C39 C38 -178.15(17) . . . . ?
C35 C34 C39 C40 -177.3(2) . . . . ?
N4 C34 C39 C40 2.8(3) . . . . ?
C37 C38 C39 C34 -1.4(3) . . . . ?
C37 C38 C39 C40 177.6(2) . . . . ?
C49 B1 C43 C48 -84.8(2) . . . . ?
C61 B1 C43 C48 151.97(17) . . . . ?
C55 B1 C43 C48 32.1(2) . . . . ?
C49 B1 C43 C44 89.8(2) . . . . ?
C61 B1 C43 C44 -33.4(2) . . . . ?
C55 B1 C43 C44 -153.22(17) . . . . ?
C48 C43 C44 C45 -0.1(3) . . . . ?
B1 C43 C44 C45 -175.22(19) . . . . ?
C43 C44 C45 C46 0.0(3) . . . . ?
C44 C45 C46 C47 0.0(4) . . . . ?
C45 C46 C47 C48 -0.1(4) . . . . ?
C46 C47 C48 C43 0.0(3) . . . . ?
C44 C43 C48 C47 0.1(3) . . . . ?
B1 C43 C48 C47 175.03(19) . . . . ?
C61 B1 C49 C50 -65.2(2) . . . . ?
C55 B1 C49 C50 53.2(2) . . . . ?
C43 B1 C49 C50 173.32(18) . . . . ?
C61 B1 C49 C54 118.2(2) . . . . ?
C55 B1 C49 C54 -123.39(19) . . . . ?
C43 B1 C49 C54 -3.3(2) . . . . ?
C54 C49 C50 C51 -0.7(3) . . . . ?
B1 C49 C50 C51 -177.6(2) . . . . ?
C49 C50 C51 C52 0.3(4) . . . . ?
C50 C51 C52 C53 0.0(4) . . . . ?
C51 C52 C53 C54 -0.1(4) . . . . ?
C52 C53 C54 C49 -0.3(3) . . . . ?
C50 C49 C54 C53 0.6(3) . . . . ?
B1 C49 C54 C53 177.48(19) . . . . ?
C49 B1 C55 C60 -129.20(19) . . . . ?
C61 B1 C55 C60 -8.1(2) . . . . ?
C43 B1 C55 C60 112.6(2) . . . . ?
C49 B1 C55 C56 49.2(2) . . . . ?
C61 B1 C55 C56 170.35(17) . . . . ?
C43 B1 C55 C56 -69.0(2) . . . . ?
C60 C55 C56 C57 -2.4(3) . . . . ?
B1 C55 C56 C57 179.1(2) . . . . ?
C55 C56 C57 C58 2.3(4) . . . . ?
C56 C57 C58 C59 -0.6(4) . . . . ?
C57 C58 C59 C60 -0.8(3) . . . . ?
C56 C55 C60 C59 1.0(3) . . . . ?
B1 C55 C60 C59 179.48(19) . . . . ?
C58 C59 C60 C55 0.5(3) . . . . ?
C49 B1 C61 C62 -164.31(16) . . . . ?
C55 B1 C61 C62 78.3(2) . . . . ?
C43 B1 C61 C62 -43.4(2) . . . . ?
C49 B1 C61 C66 18.5(2) . . . . ?
C55 B1 C61 C66 -98.9(2) . . . . ?
C43 B1 C61 C66 139.34(17) . . . . ?
C66 C61 C62 C63 -0.4(3) . . . . ?
B1 C61 C62 C63 -177.86(18) . . . . ?
C61 C62 C63 C64 0.2(3) . . . . ?
C62 C63 C64 C65 0.3(3) . . . . ?
C63 C64 C65 C66 -0.5(3) . . . . ?
C64 C65 C66 C61 0.3(3) . . . . ?
C62 C61 C66 C65 0.1(3) . . . . ?
B1 C61 C66 C65 177.46(18) . . . . ?

_refine_diff_density_max         0.339
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1058166'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Co(IAd)2][BArF4]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H76 B Co F24 N4'
_chemical_formula_weight         1595.17

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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/n

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

_cell_length_a                   14.0529(10)
_cell_length_b                   14.0529(10)
_cell_length_c                   18.2643(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3606.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    7135
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.85

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9028
_exptl_absorpt_correction_T_max  0.9497
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35363
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         30.63
_reflns_number_total             5535
_reflns_number_gt                4004
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1127P)²+3.9099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5535
_refine_ls_number_parameters     244
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.2084
_refine_ls_wR_factor_gt          0.1841
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.2500 0.2500 0.2500 0.02381(18) Uani 1 4 d S . .
F1 F 1.11952(12) 0.79474(15) 0.19879(10) 0.0414(4) Uani 1 1 d . . .
F2 F 1.15402(12) 0.70696(17) 0.10669(14) 0.0568(6) Uani 1 1 d . . .
F3 F 1.08565(14) 0.84202(16) 0.09103(12) 0.0537(6) Uani 1 1 d . . .
F4 F 0.88789(15) 0.53827(14) -0.02327(10) 0.0463(5) Uani 1 1 d . . .
F5 F 0.88949(18) 0.44117(13) 0.06576(13) 0.0566(6) Uani 1 1 d . . .
F6 F 0.76020(13) 0.51280(15) 0.03710(12) 0.0490(5) Uani 1 1 d . . .
N1 N 0.18013(14) 0.21820(15) 0.09810(11) 0.0225(4) Uani 1 1 d . . .
B1 B 0.7500 0.7500 0.2500 0.0152(8) Uani 1 4 d S . .
C1 C 0.2500 0.2500 0.14363(18) 0.0209(6) Uani 1 2 d S . .
C2 C 0.20629(18) 0.23048(19) 0.02544(14) 0.0283(5) Uani 1 1 d . . .
H2 H 0.1694 0.2144 -0.0164 0.034 Uiso 1 1 calc R . .
C3 C 0.08536(17) 0.18511(18) 0.12348(14) 0.0254(5) Uani 1 1 d . . .
C4 C 0.0197(2) 0.2726(2) 0.1314(2) 0.0420(7) Uani 1 1 d . . .
H4A H 0.0139 0.3054 0.0836 0.050 Uiso 1 1 calc R . .
H4B H 0.0476 0.3179 0.1670 0.050 Uiso 1 1 calc R . .
C5 C -0.0798(2) 0.2409(3) 0.1581(2) 0.0534(7) Uani 1 1 d U . .
H5 H -0.1219 0.2979 0.1630 0.064 Uiso 1 1 calc R . .
C6 C -0.1217(3) 0.1742(4) 0.1038(3) 0.0608(7) Uani 1 1 d U . .
H6A H -0.1297 0.2073 0.0564 0.073 Uiso 1 1 calc R . .
H6B H -0.1853 0.1536 0.1208 0.073 Uiso 1 1 calc R . .
C7 C -0.0597(3) 0.0894(4) 0.0937(3) 0.0635(8) Uani 1 1 d U . .
H7 H -0.0888 0.0455 0.0569 0.076 Uiso 1 1 calc R . .
C8 C 0.0402(3) 0.1189(3) 0.0682(3) 0.0621(9) Uani 1 1 d U . .
H8A H 0.0803 0.0616 0.0622 0.075 Uiso 1 1 calc R . .
H8B H 0.0357 0.1512 0.0202 0.075 Uiso 1 1 calc R . .
C9 C -0.0694(3) 0.1938(3) 0.2313(2) 0.0516(7) Uani 1 1 d U . .
H9A H -0.0405 0.2393 0.2662 0.062 Uiso 1 1 calc R . .
H9B H -0.1331 0.1763 0.2501 0.062 Uiso 1 1 calc R . .
C10 C -0.0086(3) 0.1065(3) 0.2268(2) 0.0545(9) Uani 1 1 d U . .
H10 H -0.0041 0.0745 0.2756 0.065 Uiso 1 1 calc R . .
C11 C 0.0921(2) 0.1376(3) 0.1991(2) 0.0479(8) Uani 1 1 d U . .
H11A H 0.1206 0.1827 0.2344 0.057 Uiso 1 1 calc R . .
H11B H 0.1340 0.0811 0.1959 0.057 Uiso 1 1 calc R . .
C12 C -0.0493(3) 0.0373(3) 0.1681(3) 0.0768(12) Uani 1 1 d U . .
H12A H -0.0062 -0.0179 0.1624 0.092 Uiso 1 1 calc R . .
H12B H -0.1123 0.0134 0.1841 0.092 Uiso 1 1 calc R . .
C13 C 0.83403(14) 0.71157(14) 0.19525(11) 0.0160(4) Uani 1 1 d . . .
C14 C 0.81336(15) 0.63713(15) 0.14628(12) 0.0186(4) Uani 1 1 d . . .
H14 H 0.7521 0.6086 0.1478 0.022 Uiso 1 1 calc R . .
C15 C 0.87930(16) 0.60386(16) 0.09575(13) 0.0206(4) Uani 1 1 d . . .
C16 C 0.97027(16) 0.64325(17) 0.09207(13) 0.0225(4) Uani 1 1 d . . .
H16 H 1.0160 0.6199 0.0583 0.027 Uiso 1 1 calc R . .
C17 C 0.99190(15) 0.71748(16) 0.13922(13) 0.0203(4) Uani 1 1 d . . .
C18 C 0.92515(15) 0.75133(15) 0.18960(12) 0.0185(4) Uani 1 1 d . . .
H18 H 0.9420 0.8027 0.2208 0.022 Uiso 1 1 calc R . .
C19 C 1.08754(17) 0.7644(2) 0.13393(15) 0.0291(5) Uani 1 1 d . . .
C20 C 0.85378(19) 0.52453(19) 0.04415(16) 0.0303(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C1 1.943(3) 6_566 ?
Co1 C1 1.943(3) . ?
F1 C19 1.337(3) . ?
F2 C19 1.331(3) . ?
F3 C19 1.343(3) . ?
F4 C20 1.336(3) . ?
F5 C20 1.334(3) . ?
F6 C20 1.332(3) . ?
N1 C1 1.362(3) . ?
N1 C2 1.388(3) . ?
N1 C3 1.485(3) . ?
B1 C13 1.639(2) 7_756 ?
B1 C13 1.639(2) 4_665 ?
B1 C13 1.639(2) 6_576 ?
B1 C13 1.639(2) . ?
C1 N1 1.362(3) 4 ?
C2 C2 1.345(5) 4 ?
C2 H2 0.9500 . ?
C3 C8 1.513(4) . ?
C3 C11 1.537(4) . ?
C3 C4 1.544(4) . ?
C4 C5 1.547(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.485(6) . ?
C5 C9 1.499(6) . ?
C5 H5 1.0000 . ?
C6 C7 1.489(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.535(5) . ?
C7 C12 1.550(8) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.498(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.558(7) . ?
C10 C11 1.565(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.401(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 C20 1.503(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(3) . ?
C17 C19 1.500(3) . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co1 C1 180.0 6_566 . ?
C1 N1 C2 110.6(2) . . ?
C1 N1 C3 124.0(2) . . ?
C2 N1 C3 125.1(2) . . ?
C13 B1 C13 111.85(7) 7_756 4_665 ?
C13 B1 C13 104.81(14) 7_756 6_576 ?
C13 B1 C13 111.85(7) 4_665 6_576 ?
C13 B1 C13 111.85(7) 7_756 . ?
C13 B1 C13 104.81(14) 4_665 . ?
C13 B1 C13 111.85(7) 6_576 . ?
N1 C1 N1 104.7(3) . 4 ?
N1 C1 Co1 127.63(14) . . ?
N1 C1 Co1 127.63(14) 4 . ?
C2 C2 N1 107.01(14) 4 . ?
C2 C2 H2 126.5 4 . ?
N1 C2 H2 126.5 . . ?
N1 C3 C8 111.2(2) . . ?
N1 C3 C11 111.2(2) . . ?
C8 C3 C11 111.0(3) . . ?
N1 C3 C4 108.4(2) . . ?
C8 C3 C4 107.6(3) . . ?
C11 C3 C4 107.4(2) . . ?
C3 C4 C5 109.9(3) . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C9 110.8(4) . . ?
C6 C5 C4 109.3(3) . . ?
C9 C5 C4 108.6(3) . . ?
C6 C5 H5 109.4 . . ?
C9 C5 H5 109.4 . . ?
C4 C5 H5 109.4 . . ?
C5 C6 C7 110.9(3) . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C8 110.9(4) . . ?
C6 C7 C12 108.9(4) . . ?
C8 C7 C12 107.9(4) . . ?
C6 C7 H7 109.7 . . ?
C8 C7 H7 109.7 . . ?
C12 C7 H7 109.7 . . ?
C3 C8 C7 110.3(3) . . ?
C3 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C3 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C5 111.7(3) . . ?
C10 C9 H9A 109.3 . . ?
C5 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C5 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C12 109.8(4) . . ?
C9 C10 C11 107.7(3) . . ?
C12 C10 C11 106.4(4) . . ?
C9 C10 H10 110.9 . . ?
C12 C10 H10 110.9 . . ?
C11 C10 H10 110.9 . . ?
C3 C11 C10 110.9(3) . . ?
C3 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C10 110.1(3) . . ?
C7 C12 H12A 109.6 . . ?
C10 C12 H12A 109.6 . . ?
C7 C12 H12B 109.6 . . ?
C10 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C18 C13 C14 116.01(19) . . ?
C18 C13 B1 124.90(17) . . ?
C14 C13 B1 118.95(16) . . ?
C15 C14 C13 122.3(2) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 C20 120.5(2) . . ?
C16 C15 C20 118.9(2) . . ?
C17 C16 C15 118.0(2) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 C19 119.2(2) . . ?
C18 C17 C19 119.6(2) . . ?
C17 C18 C13 121.8(2) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
F2 C19 F1 106.8(2) . . ?
F2 C19 F3 106.8(2) . . ?
F1 C19 F3 105.4(2) . . ?
F2 C19 C17 112.7(2) . . ?
F1 C19 C17 112.6(2) . . ?
F3 C19 C17 112.1(2) . . ?
F6 C20 F5 106.9(2) . . ?
F6 C20 F4 106.5(3) . . ?
F5 C20 F4 105.3(2) . . ?
F6 C20 C15 112.8(2) . . ?
F5 C20 C15 112.1(2) . . ?
F4 C20 C15 112.7(2) . . ?

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
C2 N1 C1 N1 -0.21(13) . . . 4 ?
C3 N1 C1 N1 -174.0(3) . . . 4 ?
C2 N1 C1 Co1 179.79(13) . . . . ?
C3 N1 C1 Co1 6.0(3) . . . . ?
C1 Co1 C1 N1 21(100) 6_566 . . . ?
C1 Co1 C1 N1 -159(100) 6_566 . . 4 ?
C1 N1 C2 C2 0.6(4) . . . 4 ?
C3 N1 C2 C2 174.3(3) . . . 4 ?
C1 N1 C3 C8 -156.7(3) . . . . ?
C2 N1 C3 C8 30.4(4) . . . . ?
C1 N1 C3 C11 -32.5(3) . . . . ?
C2 N1 C3 C11 154.6(3) . . . . ?
C1 N1 C3 C4 85.3(3) . . . . ?
C2 N1 C3 C4 -87.6(3) . . . . ?
N1 C3 C4 C5 -179.8(3) . . . . ?
C8 C3 C4 C5 59.9(4) . . . . ?
C11 C3 C4 C5 -59.6(3) . . . . ?
C3 C4 C5 C6 -60.2(4) . . . . ?
C3 C4 C5 C9 60.8(4) . . . . ?
C9 C5 C6 C7 -60.8(4) . . . . ?
C4 C5 C6 C7 58.9(5) . . . . ?
C5 C6 C7 C8 -58.4(5) . . . . ?
C5 C6 C7 C12 60.2(4) . . . . ?
N1 C3 C8 C7 -177.3(3) . . . . ?
C11 C3 C8 C7 58.4(5) . . . . ?
C4 C3 C8 C7 -58.7(5) . . . . ?
C6 C7 C8 C3 58.8(5) . . . . ?
C12 C7 C8 C3 -60.4(5) . . . . ?
C6 C5 C9 C10 58.1(4) . . . . ?
C4 C5 C9 C10 -61.9(4) . . . . ?
C5 C9 C10 C12 -55.0(4) . . . . ?
C5 C9 C10 C11 60.5(4) . . . . ?
N1 C3 C11 C10 177.8(3) . . . . ?
C8 C3 C11 C10 -58.0(4) . . . . ?
C4 C3 C11 C10 59.3(4) . . . . ?
C9 C10 C11 C3 -59.5(4) . . . . ?
C12 C10 C11 C3 58.2(4) . . . . ?
C6 C7 C12 C10 -57.2(4) . . . . ?
C8 C7 C12 C10 63.3(5) . . . . ?
C9 C10 C12 C7 54.8(4) . . . . ?
C11 C10 C12 C7 -61.6(4) . . . . ?
C13 B1 C13 C18 -6.31(19) 7_756 . . . ?
C13 B1 C13 C18 115.1(2) 4_665 . . . ?
C13 B1 C13 C18 -123.5(2) 6_576 . . . ?
C13 B1 C13 C14 178.02(19) 7_756 . . . ?
C13 B1 C13 C14 -60.59(15) 4_665 . . . ?
C13 B1 C13 C14 60.80(13) 6_576 . . . ?
C18 C13 C14 C15 0.7(3) . . . . ?
B1 C13 C14 C15 176.76(18) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C13 C14 C15 C20 -179.6(2) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C20 C15 C16 C17 178.9(2) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C15 C16 C17 C19 -177.0(2) . . . . ?
C16 C17 C18 C13 0.6(3) . . . . ?
C19 C17 C18 C13 178.3(2) . . . . ?
C14 C13 C18 C17 -1.3(3) . . . . ?
B1 C13 C18 C17 -177.03(17) . . . . ?
C16 C17 C19 F2 -26.2(3) . . . . ?
C18 C17 C19 F2 156.0(2) . . . . ?
C16 C17 C19 F1 -147.1(2) . . . . ?
C18 C17 C19 F1 35.1(3) . . . . ?
C16 C17 C19 F3 94.3(3) . . . . ?
C18 C17 C19 F3 -83.5(3) . . . . ?
C14 C15 C20 F6 19.3(4) . . . . ?
C16 C15 C20 F6 -160.8(2) . . . . ?
C14 C15 C20 F5 -101.5(3) . . . . ?
C16 C15 C20 F5 78.4(3) . . . . ?
C14 C15 C20 F4 139.9(2) . . . . ?
C16 C15 C20 F4 -40.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        30.63
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.125

#===end
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
