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

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

data_Solvated_273K
_database_code_depnum_ccdc_archive 'CCDC 1589729'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C56 H50 B2 Co F8 N6 O6'
_chemical_formula_moiety         'C56 H50 B2 Co F8 N6 O6'
_chemical_formula_weight         1135.59
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.0394(12)
_cell_length_b                   14.364(2)
_cell_length_c                   20.975(3)
_cell_angle_alpha                82.269(4)
_cell_angle_beta                 78.279(5)
_cell_angle_gamma                86.970(3)
_cell_volume                     2641.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15577
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.54
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1170.00
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.921

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            40711
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12081
_reflns_number_gt                6480
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.1148
_refine_ls_wR_factor_ref         0.3221
_refine_ls_wR_factor_gt          0.2810
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12081
_refine_ls_number_parameters     716
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1215P)²+4.0514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.34808(8) 0.48942(5) 0.25780(4) 0.0562(3) Uani 1 1 d . . . . .
F1 F 0.7345(7) 0.2637(4) 0.4655(3) 0.134(2) Uani 1 1 d D . . . .
F2 F 0.8553(6) 0.3964(4) 0.4475(3) 0.1289(18) Uani 1 1 d . . . . .
F3 F 0.8482(6) 0.3166(4) 0.3635(2) 0.1192(17) Uani 1 1 d . . . . .
F4 F 0.6434(6) 0.3926(6) 0.4124(3) 0.166(3) Uani 1 1 d . . . . .
F5 F -0.0696(6) 0.6924(5) 0.0393(3) 0.155(3) Uani 1 1 d . . . . .
F6 F -0.2660(5) 0.7538(4) -0.0012(2) 0.1064(14) Uani 1 1 d . . . . .
F7 F -0.1533(6) 0.6233(4) -0.0366(3) 0.132(2) Uani 1 1 d . . . . .
F8 F -0.0318(4) 0.7597(3) -0.0657(2) 0.1036(14) Uani 1 1 d . . . . .
O1 O 0.1529(5) 0.3111(3) 0.5385(2) 0.0792(13) Uani 1 1 d . . . . .
O2 O 0.0884(6) 0.1659(4) 0.6563(2) 0.0872(13) Uani 1 1 d . . . . .
O3 O 0.4115(4) 0.6681(3) -0.02460(19) 0.0697(11) Uani 1 1 d . . . . .
O4 O 0.4097(5) 0.8347(3) -0.1263(2) 0.0767(12) Uani 1 1 d . . . . .
O5 O 0.9449(10) 0.1065(6) 0.4459(4) 0.150(3) Uani 1 1 d . . . . .
H5 H 0.8654 0.1340 0.4598 0.180 Uiso 1 1 calc DR U . . .
O6 O -0.3646(7) 0.7525(4) 0.1390(3) 0.1071(18) Uani 1 1 d . . . . .
H6 H -0.3603 0.7446 0.1006 0.129 Uiso 1 1 calc R U . . .
N1 N 0.2790(5) 0.3579(4) 0.2425(2) 0.0641(12) Uani 1 1 d . . . . .
N2 N 0.3073(5) 0.4244(3) 0.3480(2) 0.0565(11) Uani 1 1 d . . . . .
N3 N 0.4043(5) 0.5915(3) 0.3123(2) 0.0597(11) Uani 1 1 d . . . . .
N4 N 0.5768(5) 0.4628(3) 0.2177(2) 0.0583(11) Uani 1 1 d . . . . .
N5 N 0.3690(5) 0.5534(3) 0.1677(2) 0.0553(10) Uani 1 1 d . . . . .
N6 N 0.1281(5) 0.5499(3) 0.2582(2) 0.0595(11) Uani 1 1 d . . . . .
C1 C 0.2706(7) 0.3277(5) 0.1850(3) 0.0682(15) Uani 1 1 d . . . . .
H1 H 0.3053 0.3661 0.1460 0.082 Uiso 1 1 calc R U . . .
C2 C 0.2122(8) 0.2419(5) 0.1825(4) 0.0819(19) Uani 1 1 d . . . . .
H2 H 0.2104 0.2216 0.1424 0.098 Uiso 1 1 calc R U . . .
C3 C 0.1566(8) 0.1867(5) 0.2406(4) 0.0823(19) Uani 1 1 d . . . . .
H3 H 0.1123 0.1300 0.2399 0.099 Uiso 1 1 calc R U . . .
C4 C 0.1662(7) 0.2149(5) 0.2996(3) 0.0735(17) Uani 1 1 d . . . . .
H4 H 0.1318 0.1770 0.3389 0.088 Uiso 1 1 calc R U . . .
C5 C 0.2282(6) 0.3007(4) 0.2990(3) 0.0583(13) Uani 1 1 d . . . . .
C6 C 0.2426(6) 0.3397(4) 0.3594(3) 0.0614(14) Uani 1 1 d . . . . .
C7 C 0.1911(7) 0.2972(4) 0.4228(3) 0.0655(15) Uani 1 1 d . . . . .
H7 H 0.1481 0.2383 0.4302 0.079 Uiso 1 1 calc R U . . .
C8 C 0.2044(7) 0.3435(4) 0.4748(3) 0.0630(14) Uani 1 1 d . . . . .
C9 C 0.2721(7) 0.4313(4) 0.4626(3) 0.0631(14) Uani 1 1 d . . . . .
H9 H 0.2827 0.4634 0.4970 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3226(6) 0.4686(4) 0.3985(3) 0.0567(13) Uani 1 1 d . . . . .
C11 C 0.3885(6) 0.5634(4) 0.3777(3) 0.0594(13) Uani 1 1 d . . . . .
C12 C 0.4316(7) 0.6177(4) 0.4192(3) 0.0691(16) Uani 1 1 d . . . . .
H12 H 0.4240 0.5951 0.4634 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4862(8) 0.7060(5) 0.3953(4) 0.084(2) Uani 1 1 d . . . . .
H13 H 0.5121 0.7446 0.4232 0.101 Uiso 1 1 calc R U . . .
C14 C 0.5015(7) 0.7355(5) 0.3298(4) 0.0776(19) Uani 1 1 d . . . . .
H14 H 0.5394 0.7945 0.3124 0.093 Uiso 1 1 calc R U . . .
C15 C 0.4606(7) 0.6776(4) 0.2894(3) 0.0704(16) Uani 1 1 d . . . . .
H15 H 0.4721 0.6984 0.2448 0.085 Uiso 1 1 calc R U . . .
C16 C 0.0495(9) 0.2355(5) 0.5510(3) 0.084(2) Uani 1 1 d . . . . .
H16A H 0.1019 0.1786 0.5374 0.101 Uiso 1 1 calc R U . . .
H16B H -0.0306 0.2507 0.5265 0.101 Uiso 1 1 calc R U . . .
C17 C -0.0153(8) 0.2207(5) 0.6226(3) 0.0817(19) Uani 1 1 d . . . . .
H17A H -0.0351 0.2810 0.6392 0.098 Uiso 1 1 calc R U . . .
H17B H -0.1102 0.1886 0.6303 0.098 Uiso 1 1 calc R U . . .
C18 C 0.0313(9) 0.1295(5) 0.7200(3) 0.0778(18) Uani 1 1 d . . . . .
C19 C 0.1213(10) 0.0537(6) 0.7451(4) 0.094(2) Uani 1 1 d . . . . .
H19 H 0.2103 0.0339 0.7190 0.113 Uiso 1 1 calc R U . . .
C20 C 0.0751(11) 0.0105(6) 0.8077(5) 0.099(2) Uani 1 1 d . . . . .
H20 H 0.1328 -0.0396 0.8233 0.119 Uiso 1 1 calc R U . . .
C21 C -0.0549(11) 0.0389(6) 0.8488(4) 0.094(2) Uani 1 1 d . . . . .
C22 C -0.1070(16) -0.0036(7) 0.9148(5) 0.130(4) Uani 1 1 d . . . . .
H22 H -0.0529 -0.0542 0.9321 0.156 Uiso 1 1 calc R U . . .
C23 C -0.2347(17) 0.0292(9) 0.9525(5) 0.142(5) Uani 1 1 d . . . . .
H23 H -0.2652 0.0015 0.9956 0.170 Uiso 1 1 calc R U . . .
C24 C -0.3197(13) 0.1025(8) 0.9279(4) 0.116(3) Uani 1 1 d . . . . .
H24 H -0.4075 0.1232 0.9542 0.139 Uiso 1 1 calc R U . . .
C25 C -0.2762(9) 0.1450(5) 0.8653(4) 0.089(2) Uani 1 1 d . . . . .
H25 H -0.3343 0.1946 0.8493 0.107 Uiso 1 1 calc R U . . .
C26 C -0.1435(9) 0.1144(5) 0.8245(3) 0.0772(18) Uani 1 1 d . . . . .
C27 C -0.0949(8) 0.1581(4) 0.7584(3) 0.0725(16) Uani 1 1 d . . . . .
H27 H -0.1526 0.2076 0.7419 0.087 Uiso 1 1 calc R U . . .
C28 C 0.6814(7) 0.4148(4) 0.2485(3) 0.0636(14) Uani 1 1 d . . . . .
H28 H 0.6530 0.3917 0.2927 0.076 Uiso 1 1 calc R U . . .
C29 C 0.8270(7) 0.3993(5) 0.2169(3) 0.0699(16) Uani 1 1 d . . . . .
H29 H 0.8950 0.3651 0.2393 0.084 Uiso 1 1 calc R U . . .
C30 C 0.8718(7) 0.4343(5) 0.1525(3) 0.0731(17) Uani 1 1 d . . . . .
H30 H 0.9709 0.4248 0.1310 0.088 Uiso 1 1 calc R U . . .
C31 C 0.7690(6) 0.4840(4) 0.1194(3) 0.0645(15) Uani 1 1 d . . . . .
H31 H 0.7980 0.5084 0.0754 0.077 Uiso 1 1 calc R U . . .
C32 C 0.6206(6) 0.4972(4) 0.1531(3) 0.0576(13) Uani 1 1 d . . . . .
C33 C 0.5015(6) 0.5473(4) 0.1232(3) 0.0555(13) Uani 1 1 d . . . . .
C34 C 0.5156(6) 0.5846(4) 0.0589(3) 0.0587(13) Uani 1 1 d . . . . .
H34 H 0.6063 0.5790 0.0292 0.070 Uiso 1 1 calc R U . . .
C35 C 0.3900(6) 0.6316(4) 0.0388(3) 0.0603(13) Uani 1 1 d . . . . .
C36 C 0.2523(6) 0.6361(4) 0.0836(3) 0.0610(14) Uani 1 1 d . . . . .
H36 H 0.1667 0.6650 0.0708 0.073 Uiso 1 1 calc R U . . .
C37 C 0.2487(5) 0.5964(4) 0.1471(3) 0.0544(12) Uani 1 1 d . . . . .
C38 C 0.1109(6) 0.5961(4) 0.2007(3) 0.0542(12) Uani 1 1 d . . . . .
C39 C -0.0239(6) 0.6424(4) 0.1903(3) 0.0640(14) Uani 1 1 d . . . . .
H39 H -0.0331 0.6748 0.1497 0.077 Uiso 1 1 calc R U . . .
C40 C -0.1450(7) 0.6371(5) 0.2449(3) 0.0757(17) Uani 1 1 d . . . . .
H40 H -0.2372 0.6667 0.2410 0.091 Uiso 1 1 calc R U . . .
C41 C -0.1272(7) 0.5889(5) 0.3028(3) 0.0739(17) Uani 1 1 d . . . . .
H41 H -0.2071 0.5861 0.3388 0.089 Uiso 1 1 calc R U . . .
C42 C 0.0086(6) 0.5440(5) 0.3091(3) 0.0668(15) Uani 1 1 d . . . . .
H42 H 0.0182 0.5091 0.3488 0.080 Uiso 1 1 calc R U . . .
C43 C 0.2818(7) 0.7174(5) -0.0464(3) 0.0706(16) Uani 1 1 d . . . . .
H43A H 0.2507 0.7703 -0.0220 0.085 Uiso 1 1 calc R U . . .
H43B H 0.1976 0.6754 -0.0387 0.085 Uiso 1 1 calc R U . . .
C44 C 0.3266(7) 0.7509(4) -0.1177(3) 0.0689(15) Uani 1 1 d . . . . .
H44A H 0.3883 0.7029 -0.1399 0.083 Uiso 1 1 calc R U . . .
H44B H 0.2372 0.7631 -0.1368 0.083 Uiso 1 1 calc R U . . .
C45 C 0.4567(7) 0.8745(5) -0.1897(3) 0.0702(16) Uani 1 1 d . . . . .
C46 C 0.5384(8) 0.9580(5) -0.1959(4) 0.0822(19) Uani 1 1 d . . . . .
H46 H 0.5545 0.9815 -0.1587 0.099 Uiso 1 1 calc R U . . .
C47 C 0.5930(9) 1.0034(5) -0.2567(4) 0.089(2) Uani 1 1 d . . . . .
H47 H 0.6477 1.0576 -0.2605 0.107 Uiso 1 1 calc R U . . .
C48 C 0.5696(8) 0.9713(5) -0.3128(4) 0.083(2) Uani 1 1 d . . . . .
C49 C 0.6309(10) 1.0152(7) -0.3778(5) 0.109(3) Uani 1 1 d . . . . .
H49 H 0.6863 1.0694 -0.3832 0.131 Uiso 1 1 calc R U . . .
C50 C 0.6095(12) 0.9795(8) -0.4304(5) 0.128(4) Uani 1 1 d . . . . .
H50 H 0.6505 1.0095 -0.4719 0.153 Uiso 1 1 calc R U . . .
C51 C 0.5268(12) 0.8979(7) -0.4252(4) 0.113(3) Uani 1 1 d . . . . .
H51 H 0.5147 0.8733 -0.4626 0.135 Uiso 1 1 calc R U . . .
C52 C 0.4646(8) 0.8556(5) -0.3643(3) 0.0833(19) Uani 1 1 d . . . . .
H52 H 0.4061 0.8031 -0.3606 0.100 Uiso 1 1 calc R U . . .
C53 C 0.4858(7) 0.8882(5) -0.3075(3) 0.0717(16) Uani 1 1 d . . . . .
C54 C 0.4281(7) 0.8429(4) -0.2437(3) 0.0664(15) Uani 1 1 d . . . . .
H54 H 0.3692 0.7903 -0.2388 0.080 Uiso 1 1 calc R U . . .
C55 C 0.9189(12) 0.0432(7) 0.4101(5) 0.131(4) Uani 1 1 d . . . . .
H55A H 1.0020 -0.0015 0.4054 0.157 Uiso 1 1 calc R U . . .
H55B H 0.9080 0.0734 0.3676 0.157 Uiso 1 1 calc R U . . .
H55C H 0.8277 0.0113 0.4312 0.157 Uiso 1 1 calc R U . . .
C56 C -0.2991(11) 0.8375(6) 0.1411(5) 0.114(3) Uani 1 1 d . . . . .
H56A H -0.1925 0.8333 0.1237 0.137 Uiso 1 1 calc R U . . .
H56B H -0.3155 0.8506 0.1857 0.137 Uiso 1 1 calc R U . . .
H56C H -0.3442 0.8871 0.1153 0.137 Uiso 1 1 calc R U . . .
B1 B 0.7690(10) 0.3416(8) 0.4207(4) 0.086(2) Uani 1 1 d . . . . .
B2 B -0.1269(10) 0.7082(7) -0.0152(4) 0.086(2) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 1.965(5) . ?
Co1 N2 1.966(5) . ?
Co1 N4 2.104(5) . ?
Co1 N1 2.106(5) . ?
Co1 N3 2.117(5) . ?
Co1 N6 2.126(5) . ?
F1 B1 1.366(10) . ?
F2 B1 1.382(11) . ?
F3 B1 1.349(9) . ?
F4 B1 1.348(10) . ?
F5 B2 1.337(10) . ?
F6 B2 1.383(10) . ?
F7 B2 1.403(11) . ?
F8 B2 1.376(9) . ?
O1 C8 1.350(7) . ?
O1 C16 1.433(7) . ?
O2 C18 1.373(8) . ?
O2 C17 1.428(8) . ?
O3 C35 1.341(7) . ?
O3 C43 1.458(7) . ?
O4 C45 1.366(7) . ?
O4 C44 1.424(7) . ?
O5 C55 1.313(10) . ?
O5 H5 0.8200 . ?
O6 C56 1.394(9) . ?
O6 H6 0.8200 . ?
N1 C1 1.351(7) . ?
N1 C5 1.359(7) . ?
N2 C10 1.339(7) . ?
N2 C6 1.349(7) . ?
N3 C15 1.351(7) . ?
N3 C11 1.358(7) . ?
N4 C28 1.358(7) . ?
N4 C32 1.363(7) . ?
N5 C37 1.342(7) . ?
N5 C33 1.367(7) . ?
N6 C38 1.330(7) . ?
N6 C42 1.353(7) . ?
C1 C2 1.378(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.485(8) . ?
C6 C7 1.384(8) . ?
C7 C8 1.378(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.401(8) . ?
C9 C10 1.373(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.490(8) . ?
C11 C12 1.366(8) . ?
C12 C13 1.378(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.487(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C27 1.336(9) . ?
C18 C19 1.433(10) . ?
C19 C20 1.367(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(12) . ?
C20 H20 0.9300 . ?
C21 C26 1.414(11) . ?
C21 C22 1.431(12) . ?
C22 C23 1.361(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(16) . ?
C23 H23 0.9300 . ?
C24 C25 1.359(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.412(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.434(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.363(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.463(8) . ?
C33 C34 1.367(8) . ?
C34 C35 1.399(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.404(7) . ?
C36 C37 1.369(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.500(7) . ?
C38 C39 1.400(8) . ?
C39 C40 1.412(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.350(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.489(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C54 1.351(8) . ?
C45 C46 1.419(9) . ?
C46 C47 1.360(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.379(10) . ?
C47 H47 0.9300 . ?
C48 C53 1.427(9) . ?
C48 C49 1.435(10) . ?
C49 C50 1.329(13) . ?
C49 H49 0.9300 . ?
C50 C51 1.404(14) . ?
C50 H50 0.9300 . ?
C51 C52 1.362(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.389(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.416(8) . ?
C54 H54 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Co1 N2 174.74(18) . . ?
N5 Co1 N4 77.52(17) . . ?
N2 Co1 N4 107.24(18) . . ?
N5 Co1 N1 98.75(19) . . ?
N2 Co1 N1 78.91(19) . . ?
N4 Co1 N1 93.73(18) . . ?
N5 Co1 N3 104.75(18) . . ?
N2 Co1 N3 77.62(18) . . ?
N4 Co1 N3 91.97(17) . . ?
N1 Co1 N3 156.5(2) . . ?
N5 Co1 N6 78.09(17) . . ?
N2 Co1 N6 97.21(18) . . ?
N4 Co1 N6 155.53(19) . . ?
N1 Co1 N6 91.85(18) . . ?
N3 Co1 N6 92.34(17) . . ?
C8 O1 C16 116.1(5) . . ?
C18 O2 C17 115.9(5) . . ?
C35 O3 C43 116.2(4) . . ?
C45 O4 C44 115.8(5) . . ?
C55 O5 H5 109.5 . . ?
C56 O6 H6 109.5 . . ?
C1 N1 C5 118.1(5) . . ?
C1 N1 Co1 128.2(4) . . ?
C5 N1 Co1 113.6(4) . . ?
C10 N2 C6 119.9(5) . . ?
C10 N2 Co1 120.7(4) . . ?
C6 N2 Co1 118.7(4) . . ?
C15 N3 C11 117.3(5) . . ?
C15 N3 Co1 128.0(4) . . ?
C11 N3 Co1 114.7(4) . . ?
C28 N4 C32 118.0(5) . . ?
C28 N4 Co1 127.4(4) . . ?
C32 N4 Co1 114.6(4) . . ?
C37 N5 C33 118.7(5) . . ?
C37 N5 Co1 120.1(3) . . ?
C33 N5 Co1 120.8(4) . . ?
C38 N6 C42 119.0(5) . . ?
C38 N6 Co1 113.9(3) . . ?
C42 N6 Co1 127.1(4) . . ?
N1 C1 C2 122.1(6) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 118.6(6) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.2(7) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.5(6) . . ?
N1 C5 C6 114.1(5) . . ?
C4 C5 C6 123.4(6) . . ?
N2 C6 C7 121.1(5) . . ?
N2 C6 C5 114.0(5) . . ?
C7 C6 C5 124.9(5) . . ?
C8 C7 C6 119.0(5) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
O1 C8 C7 124.5(5) . . ?
O1 C8 C9 115.9(5) . . ?
C7 C8 C9 119.6(5) . . ?
C10 C9 C8 118.2(5) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
N2 C10 C9 122.2(5) . . ?
N2 C10 C11 113.2(5) . . ?
C9 C10 C11 124.5(5) . . ?
N3 C11 C12 122.2(5) . . ?
N3 C11 C10 113.4(5) . . ?
C12 C11 C10 124.4(5) . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 118.6(6) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 119.7(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 122.4(6) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
O1 C16 C17 108.4(5) . . ?
O1 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
O1 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O2 C17 C16 109.7(6) . . ?
O2 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
O2 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C27 C18 O2 126.6(7) . . ?
C27 C18 C19 119.6(7) . . ?
O2 C18 C19 113.7(7) . . ?
C20 C19 C18 119.3(8) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 122.3(8) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C26 118.6(7) . . ?
C20 C21 C22 124.3(9) . . ?
C26 C21 C22 117.1(9) . . ?
C23 C22 C21 120.9(10) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 121.1(10) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 120.5(10) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.6(9) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.8(7) . . ?
C25 C26 C27 121.7(7) . . ?
C21 C26 C27 118.5(7) . . ?
C18 C27 C26 121.6(7) . . ?
C18 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
N4 C28 C29 122.5(6) . . ?
N4 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C30 C29 C28 119.7(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 119.7(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 118.9(6) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N4 C32 C31 121.2(5) . . ?
N4 C32 C33 114.9(5) . . ?
C31 C32 C33 123.9(5) . . ?
C34 C33 N5 122.1(5) . . ?
C34 C33 C32 125.9(5) . . ?
N5 C33 C32 112.0(5) . . ?
C33 C34 C35 118.3(5) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
O3 C35 C34 115.5(5) . . ?
O3 C35 C36 124.4(5) . . ?
C34 C35 C36 120.0(5) . . ?
C37 C36 C35 117.5(5) . . ?
C37 C36 H36 121.2 . . ?
C35 C36 H36 121.2 . . ?
N5 C37 C36 123.3(5) . . ?
N5 C37 C38 112.8(5) . . ?
C36 C37 C38 124.0(5) . . ?
N6 C38 C39 123.4(5) . . ?
N6 C38 C37 114.9(5) . . ?
C39 C38 C37 121.7(5) . . ?
C38 C39 C40 116.0(6) . . ?
C38 C39 H39 122.0 . . ?
C40 C39 H39 122.0 . . ?
C41 C40 C39 120.2(6) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.4(6) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
N6 C42 C41 120.9(6) . . ?
N6 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
O3 C43 C44 108.3(5) . . ?
O3 C43 H43A 110.0 . . ?
C44 C43 H43A 110.0 . . ?
O3 C43 H43B 110.0 . . ?
C44 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
O4 C44 C43 109.2(5) . . ?
O4 C44 H44A 109.8 . . ?
C43 C44 H44A 109.8 . . ?
O4 C44 H44B 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
C54 C45 O4 126.0(6) . . ?
C54 C45 C46 120.0(6) . . ?
O4 C45 C46 113.9(6) . . ?
C47 C46 C45 119.4(7) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 121.9(7) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C53 119.5(6) . . ?
C47 C48 C49 123.3(7) . . ?
C53 C48 C49 117.1(8) . . ?
C50 C49 C48 121.0(9) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 122.0(9) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C52 C51 C50 118.5(9) . . ?
C52 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
C51 C52 C53 122.2(8) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 H52 118.9 . . ?
C52 C53 C54 123.2(6) . . ?
C52 C53 C48 119.1(6) . . ?
C54 C53 C48 117.7(6) . . ?
C45 C54 C53 121.4(6) . . ?
C45 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
O5 C55 H55A 109.5 . . ?
O5 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O5 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O6 C56 H56A 109.5 . . ?
O6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
F4 B1 F3 111.9(7) . . ?
F4 B1 F1 111.0(8) . . ?
F3 B1 F1 110.3(8) . . ?
F4 B1 F2 106.9(8) . . ?
F3 B1 F2 110.3(7) . . ?
F1 B1 F2 106.2(7) . . ?
F5 B2 F8 112.0(7) . . ?
F5 B2 F6 109.0(7) . . ?
F8 B2 F6 110.6(7) . . ?
F5 B2 F7 110.8(8) . . ?
F8 B2 F7 108.0(7) . . ?
F6 B2 F7 106.4(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.2(9) . . . . ?
Co1 N1 C1 C2 -175.0(5) . . . . ?
N1 C1 C2 C3 2.0(10) . . . . ?
C1 C2 C3 C4 -3.1(10) . . . . ?
C2 C3 C4 C5 2.0(10) . . . . ?
C1 N1 C5 C4 -1.4(8) . . . . ?
Co1 N1 C5 C4 174.5(5) . . . . ?
C1 N1 C5 C6 179.8(5) . . . . ?
Co1 N1 C5 C6 -4.4(6) . . . . ?
C3 C4 C5 N1 0.3(9) . . . . ?
C3 C4 C5 C6 179.0(6) . . . . ?
C10 N2 C6 C7 0.1(8) . . . . ?
Co1 N2 C6 C7 -170.4(4) . . . . ?
C10 N2 C6 C5 177.9(5) . . . . ?
Co1 N2 C6 C5 7.5(6) . . . . ?
N1 C5 C6 N2 -1.6(7) . . . . ?
C4 C5 C6 N2 179.6(5) . . . . ?
N1 C5 C6 C7 176.2(5) . . . . ?
C4 C5 C6 C7 -2.7(9) . . . . ?
N2 C6 C7 C8 1.1(9) . . . . ?
C5 C6 C7 C8 -176.5(5) . . . . ?
C16 O1 C8 C7 -14.5(9) . . . . ?
C16 O1 C8 C9 163.9(6) . . . . ?
C6 C7 C8 O1 177.2(6) . . . . ?
C6 C7 C8 C9 -1.3(9) . . . . ?
O1 C8 C9 C10 -178.2(5) . . . . ?
C7 C8 C9 C10 0.4(9) . . . . ?
C6 N2 C10 C9 -1.1(8) . . . . ?
Co1 N2 C10 C9 169.2(4) . . . . ?
C6 N2 C10 C11 -176.9(5) . . . . ?
Co1 N2 C10 C11 -6.6(6) . . . . ?
C8 C9 C10 N2 0.8(9) . . . . ?
C8 C9 C10 C11 176.2(5) . . . . ?
C15 N3 C11 C12 -2.1(8) . . . . ?
Co1 N3 C11 C12 174.5(4) . . . . ?
C15 N3 C11 C10 178.7(5) . . . . ?
Co1 N3 C11 C10 -4.6(6) . . . . ?
N2 C10 C11 N3 7.1(7) . . . . ?
C9 C10 C11 N3 -168.6(5) . . . . ?
N2 C10 C11 C12 -172.0(5) . . . . ?
C9 C10 C11 C12 12.2(9) . . . . ?
N3 C11 C12 C13 3.3(9) . . . . ?
C10 C11 C12 C13 -177.6(6) . . . . ?
C11 C12 C13 C14 -2.6(10) . . . . ?
C12 C13 C14 C15 0.8(10) . . . . ?
C11 N3 C15 C14 0.3(8) . . . . ?
Co1 N3 C15 C14 -175.9(4) . . . . ?
C13 C14 C15 N3 0.3(10) . . . . ?
C8 O1 C16 C17 -170.1(6) . . . . ?
C18 O2 C17 C16 -166.4(5) . . . . ?
O1 C16 C17 O2 -81.1(7) . . . . ?
C17 O2 C18 C27 -18.0(10) . . . . ?
C17 O2 C18 C19 162.1(6) . . . . ?
C27 C18 C19 C20 1.1(11) . . . . ?
O2 C18 C19 C20 -179.0(7) . . . . ?
C18 C19 C20 C21 -1.5(12) . . . . ?
C19 C20 C21 C26 0.9(12) . . . . ?
C19 C20 C21 C22 -179.5(8) . . . . ?
C20 C21 C22 C23 179.0(10) . . . . ?
C26 C21 C22 C23 -1.4(14) . . . . ?
C21 C22 C23 C24 1.6(18) . . . . ?
C22 C23 C24 C25 -1.0(17) . . . . ?
C23 C24 C25 C26 0.2(13) . . . . ?
C24 C25 C26 C21 0.0(11) . . . . ?
C24 C25 C26 C27 -179.8(7) . . . . ?
C20 C21 C26 C25 -179.8(7) . . . . ?
C22 C21 C26 C25 0.6(11) . . . . ?
C20 C21 C26 C27 0.0(10) . . . . ?
C22 C21 C26 C27 -179.6(7) . . . . ?
O2 C18 C27 C26 179.8(6) . . . . ?
C19 C18 C27 C26 -0.2(10) . . . . ?
C25 C26 C27 C18 179.5(6) . . . . ?
C21 C26 C27 C18 -0.3(10) . . . . ?
C32 N4 C28 C29 -0.7(8) . . . . ?
Co1 N4 C28 C29 178.1(4) . . . . ?
N4 C28 C29 C30 1.3(9) . . . . ?
C28 C29 C30 C31 -0.9(9) . . . . ?
C29 C30 C31 C32 -0.1(9) . . . . ?
C28 N4 C32 C31 -0.3(8) . . . . ?
Co1 N4 C32 C31 -179.3(4) . . . . ?
C28 N4 C32 C33 179.5(5) . . . . ?
Co1 N4 C32 C33 0.6(6) . . . . ?
C30 C31 C32 N4 0.7(8) . . . . ?
C30 C31 C32 C33 -179.1(5) . . . . ?
C37 N5 C33 C34 1.0(8) . . . . ?
Co1 N5 C33 C34 174.6(4) . . . . ?
C37 N5 C33 C32 -179.0(4) . . . . ?
Co1 N5 C33 C32 -5.4(6) . . . . ?
N4 C32 C33 C34 -177.2(5) . . . . ?
C31 C32 C33 C34 2.7(9) . . . . ?
N4 C32 C33 N5 2.8(7) . . . . ?
C31 C32 C33 N5 -177.4(5) . . . . ?
N5 C33 C34 C35 0.9(8) . . . . ?
C32 C33 C34 C35 -179.2(5) . . . . ?
C43 O3 C35 C34 -179.9(5) . . . . ?
C43 O3 C35 C36 1.7(8) . . . . ?
C33 C34 C35 O3 178.9(5) . . . . ?
C33 C34 C35 C36 -2.6(8) . . . . ?
O3 C35 C36 C37 -179.2(5) . . . . ?
C34 C35 C36 C37 2.4(8) . . . . ?
C33 N5 C37 C36 -1.1(8) . . . . ?
Co1 N5 C37 C36 -174.8(4) . . . . ?
C33 N5 C37 C38 178.8(4) . . . . ?
Co1 N5 C37 C38 5.1(6) . . . . ?
C35 C36 C37 N5 -0.5(8) . . . . ?
C35 C36 C37 C38 179.5(5) . . . . ?
C42 N6 C38 C39 2.3(8) . . . . ?
Co1 N6 C38 C39 -179.1(4) . . . . ?
C42 N6 C38 C37 -178.4(5) . . . . ?
Co1 N6 C38 C37 0.2(6) . . . . ?
N5 C37 C38 N6 -3.3(7) . . . . ?
C36 C37 C38 N6 176.7(5) . . . . ?
N5 C37 C38 C39 176.0(5) . . . . ?
C36 C37 C38 C39 -4.0(8) . . . . ?
N6 C38 C39 C40 -0.5(8) . . . . ?
C37 C38 C39 C40 -179.8(5) . . . . ?
C38 C39 C40 C41 -0.4(9) . . . . ?
C39 C40 C41 C42 -0.6(10) . . . . ?
C38 N6 C42 C41 -3.2(9) . . . . ?
Co1 N6 C42 C41 178.4(4) . . . . ?
C40 C41 C42 N6 2.4(10) . . . . ?
C35 O3 C43 C44 -178.9(5) . . . . ?
C45 O4 C44 C43 -179.1(5) . . . . ?
O3 C43 C44 O4 -80.0(6) . . . . ?
C44 O4 C45 C54 1.8(9) . . . . ?
C44 O4 C45 C46 179.7(6) . . . . ?
C54 C45 C46 C47 -2.9(11) . . . . ?
O4 C45 C46 C47 179.1(6) . . . . ?
C45 C46 C47 C48 0.9(12) . . . . ?
C46 C47 C48 C53 0.0(12) . . . . ?
C46 C47 C48 C49 -177.3(8) . . . . ?
C47 C48 C49 C50 177.6(9) . . . . ?
C53 C48 C49 C50 0.1(13) . . . . ?
C48 C49 C50 C51 0.0(16) . . . . ?
C49 C50 C51 C52 1.3(16) . . . . ?
C50 C51 C52 C53 -2.8(13) . . . . ?
C51 C52 C53 C54 -177.1(7) . . . . ?
C51 C52 C53 C48 2.9(11) . . . . ?
C47 C48 C53 C52 -179.1(7) . . . . ?
C49 C48 C53 C52 -1.6(10) . . . . ?
C47 C48 C53 C54 0.9(10) . . . . ?
C49 C48 C53 C54 178.4(7) . . . . ?
O4 C45 C54 C53 -178.3(6) . . . . ?
C46 C45 C54 C53 3.9(10) . . . . ?
C52 C53 C54 C45 177.0(6) . . . . ?
C48 C53 C54 C45 -3.0(9) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5 F1 . . . 2.892(10) 0.820 2.158 149.0 no
O6 H6 F6 . . . 2.892(7) 0.820 2.122 156.3 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Compound1_93K
_database_code_depnum_ccdc_archive 'CCDC 1589730'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C54 H42 B2 Co F8 N6 O4'
_chemical_formula_moiety         'C54 H42 B2 Co F8 N6 O4'
_chemical_formula_weight         1071.50
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.515(10)
_cell_length_b                   9.411(5)
_cell_length_c                   30.737(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.621(14)
_cell_angle_gamma                90.0000
_cell_volume                     4773(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11083
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.41
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            darkorange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2196.00
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.915

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            28263
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_theta_max         27.371
_diffrn_reflns_theta_min         3.154
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10282
_reflns_number_gt                6878
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_gt           0.1289
_refine_ls_wR_factor_ref         0.1810
_refine_ls_wR_factor_gt          0.1586
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10282
_refine_ls_number_parameters     676
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0162P)²+10.5662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.75817(5) 1.02570(8) 0.47940(2) 0.0185(2) Uani 1 1 d . . . . .
F1 F 0.6067(3) 0.4945(4) 0.62959(12) 0.0555(12) Uani 1 1 d . . . . .
F2 F 0.6576(2) 0.6968(4) 0.60007(12) 0.0439(11) Uani 1 1 d . . . . .
F3 F 0.5229(3) 0.6428(4) 0.58958(12) 0.0493(12) Uani 1 1 d . . . . .
F4 F 0.5733(2) 0.7103(4) 0.65659(11) 0.0421(10) Uani 1 1 d . . . . .
F5 F 0.8995(2) 0.3666(4) 0.38764(12) 0.0402(10) Uani 1 1 d . . . . .
F6 F 0.9663(2) 0.5238(4) 0.43237(11) 0.0352(9) Uani 1 1 d . . . . .
F7 F 0.9655(2) 0.5548(4) 0.35882(11) 0.0438(11) Uani 1 1 d . . . . .
F8 F 0.8503(3) 0.5922(4) 0.39501(13) 0.0577(13) Uani 1 1 d . . . . .
O1 O 1.0463(2) 0.8657(4) 0.37737(12) 0.0243(10) Uani 1 1 d . . . . .
O2 O 1.2118(2) 0.8666(4) 0.35448(12) 0.0283(11) Uani 1 1 d . . . . .
O3 O 0.4966(2) 1.0841(4) 0.61027(12) 0.0282(10) Uani 1 1 d . . . . .
O4 O 0.3656(3) 1.1770(4) 0.66678(12) 0.0296(11) Uani 1 1 d . . . . .
N1 N 0.7255(3) 1.1053(5) 0.42083(15) 0.0211(11) Uani 1 1 d . . . . .
N2 N 0.8522(3) 0.9791(5) 0.44891(13) 0.0184(10) Uani 1 1 d . . . . .
N3 N 0.8240(3) 0.9288(5) 0.52729(14) 0.0193(11) Uani 1 1 d . . . . .
N4 N 0.6875(3) 0.8340(5) 0.46805(14) 0.0214(12) Uani 1 1 d . . . . .
N5 N 0.6645(3) 1.0596(5) 0.51506(14) 0.0182(11) Uani 1 1 d . . . . .
N6 N 0.7777(3) 1.2434(5) 0.50072(14) 0.0217(12) Uani 1 1 d . . . . .
C1 C 0.6532(4) 1.1641(6) 0.4091(2) 0.0286(15) Uani 1 1 d . . . . .
H1 H 0.6139 1.1736 0.4305 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6337(4) 1.2108(6) 0.3674(2) 0.0333(16) Uani 1 1 d . . . . .
H2 H 0.5817 1.2490 0.3600 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6927(4) 1.2005(6) 0.3362(2) 0.0351(18) Uani 1 1 d . . . . .
H3 H 0.6815 1.2314 0.3072 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7683(4) 1.1440(6) 0.34881(18) 0.0246(15) Uani 1 1 d . . . . .
H4 H 0.8100 1.1396 0.3285 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7822(4) 1.0952(6) 0.39025(18) 0.0238(14) Uani 1 1 d . . . . .
C6 C 0.8572(3) 1.0207(6) 0.40662(16) 0.0162(12) Uani 1 1 d . . . . .
C7 C 0.9231(4) 0.9849(6) 0.38274(17) 0.0234(14) Uani 1 1 d . . . . .
H7 H 0.9269 1.0162 0.3535 0.028 Uiso 1 1 calc R U . . .
C8 C 0.9842(4) 0.9011(6) 0.40284(18) 0.0239(14) Uani 1 1 d . . . . .
C9 C 0.9785(4) 0.8570(6) 0.44617(18) 0.0221(14) Uani 1 1 d . . . . .
H9 H 1.0194 0.7991 0.4598 0.026 Uiso 1 1 calc R U . . .
C10 C 0.9121(3) 0.8999(6) 0.46869(17) 0.0185(13) Uani 1 1 d . . . . .
C11 C 0.8950(4) 0.8665(6) 0.51464(17) 0.0194(13) Uani 1 1 d . . . . .
C12 C 0.9437(4) 0.7818(6) 0.54161(17) 0.0214(14) Uani 1 1 d . . . . .
H12 H 0.9914 0.7390 0.5315 0.026 Uiso 1 1 calc R U . . .
C13 C 0.9205(4) 0.7611(6) 0.58430(19) 0.0273(15) Uani 1 1 d . . . . .
H13 H 0.9529 0.7036 0.6037 0.033 Uiso 1 1 calc R U . . .
C14 C 0.8509(4) 0.8237(6) 0.59850(18) 0.0219(14) Uani 1 1 d . . . . .
H14 H 0.8348 0.8113 0.6275 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8050(4) 0.9055(5) 0.56888(17) 0.0198(13) Uani 1 1 d . . . . .
H15 H 0.7569 0.9479 0.5786 0.024 Uiso 1 1 calc R U . . .
C16 C 1.1068(4) 0.7656(6) 0.39409(18) 0.0240(14) Uani 1 1 d . . . . .
H16A H 1.0805 0.6756 0.4024 0.029 Uiso 1 1 calc R U . . .
H16B H 1.1359 0.8052 0.4202 0.029 Uiso 1 1 calc R U . . .
C17 C 1.1654(4) 0.7384(6) 0.35882(18) 0.0243(14) Uani 1 1 d . . . . .
H17A H 1.2016 0.6578 0.3669 0.029 Uiso 1 1 calc R U . . .
H17B H 1.1357 0.7154 0.3310 0.029 Uiso 1 1 calc R U . . .
C18 C 1.2671(4) 0.8687(6) 0.32196(18) 0.0224(14) Uani 1 1 d . . . . .
C19 C 1.2857(4) 0.7544(6) 0.29654(18) 0.0245(14) Uani 1 1 d . . . . .
H19 H 1.2596 0.6656 0.3005 0.029 Uiso 1 1 calc R U . . .
C20 C 1.3445(4) 0.7693(6) 0.26405(17) 0.0216(14) Uani 1 1 d . . . . .
C21 C 1.3677(4) 0.6503(7) 0.23861(18) 0.0285(16) Uani 1 1 d . . . . .
H21 H 1.3441 0.5596 0.2428 0.034 Uiso 1 1 calc R U . . .
C22 C 1.4251(4) 0.6694(7) 0.20790(18) 0.0279(15) Uani 1 1 d . . . . .
H22 H 1.4408 0.5901 0.1911 0.033 Uiso 1 1 calc R U . . .
C23 C 1.4609(4) 0.8018(7) 0.20065(17) 0.0275(15) Uani 1 1 d . . . . .
H23 H 1.5002 0.8114 0.1792 0.033 Uiso 1 1 calc R U . . .
C24 C 1.4388(4) 0.9178(7) 0.22465(17) 0.0287(15) Uani 1 1 d . . . . .
H24 H 1.4623 1.0080 0.2193 0.034 Uiso 1 1 calc R U . . .
C25 C 1.3811(4) 0.9040(6) 0.25731(17) 0.0215(14) Uani 1 1 d . . . . .
C26 C 1.3609(4) 1.0187(6) 0.28520(18) 0.0269(15) Uani 1 1 d . . . . .
H26 H 1.3861 1.1084 0.2816 0.032 Uiso 1 1 calc R U . . .
C27 C 1.3061(4) 1.0027(7) 0.31714(18) 0.0281(15) Uani 1 1 d . . . . .
H27 H 1.2944 1.0798 0.3358 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7012(4) 0.7284(6) 0.44001(18) 0.0272(15) Uani 1 1 d . . . . .
H28 H 0.7476 0.7334 0.4229 0.033 Uiso 1 1 calc R U . . .
C29 C 0.6496(4) 0.6116(6) 0.43520(18) 0.0262(15) Uani 1 1 d . . . . .
H29 H 0.6602 0.5390 0.4148 0.031 Uiso 1 1 calc R U . . .
C30 C 0.5830(4) 0.6029(6) 0.46051(19) 0.0307(16) Uani 1 1 d . . . . .
H30 H 0.5471 0.5242 0.4577 0.037 Uiso 1 1 calc R U . . .
C31 C 0.5688(4) 0.7113(6) 0.49048(18) 0.0237(14) Uani 1 1 d . . . . .
H31 H 0.5240 0.7063 0.5087 0.028 Uiso 1 1 calc R U . . .
C32 C 0.6222(4) 0.8274(6) 0.49293(18) 0.0216(14) Uani 1 1 d . . . . .
C33 C 0.6121(4) 0.9510(6) 0.52182(17) 0.0208(13) Uani 1 1 d . . . . .
C34 C 0.5558(4) 0.9599(6) 0.55391(18) 0.0260(15) Uani 1 1 d . . . . .
H34 H 0.5198 0.8833 0.5585 0.031 Uiso 1 1 calc R U . . .
C35 C 0.5526(4) 1.0831(6) 0.57952(18) 0.0231(14) Uani 1 1 d . . . . .
C36 C 0.6064(3) 1.1943(6) 0.57223(17) 0.0195(13) Uani 1 1 d . . . . .
H36 H 0.6053 1.2785 0.5893 0.023 Uiso 1 1 calc R U . . .
C37 C 0.6610(4) 1.1797(6) 0.53982(17) 0.0205(14) Uani 1 1 d . . . . .
C38 C 0.7220(3) 1.2886(6) 0.52899(17) 0.0190(13) Uani 1 1 d . . . . .
C39 C 0.7205(4) 1.4267(6) 0.54400(18) 0.0250(14) Uani 1 1 d . . . . .
H39 H 0.6802 1.4558 0.5632 0.030 Uiso 1 1 calc R U . . .
C40 C 0.7783(4) 1.5227(6) 0.53090(18) 0.0285(15) Uani 1 1 d . . . . .
H40 H 0.7792 1.6170 0.5419 0.034 Uiso 1 1 calc R U . . .
C41 C 0.8341(4) 1.4798(7) 0.50176(18) 0.0307(16) Uani 1 1 d . . . . .
H41 H 0.8736 1.5442 0.4918 0.037 Uiso 1 1 calc R U . . .
C42 C 0.8315(4) 1.3396(6) 0.48723(18) 0.0243(14) Uani 1 1 d . . . . .
H42 H 0.8695 1.3104 0.4668 0.029 Uiso 1 1 calc R U . . .
C43 C 0.5012(4) 1.1982(6) 0.64243(17) 0.0244(15) Uani 1 1 d . . . . .
H43A H 0.4807 1.2880 0.6293 0.029 Uiso 1 1 calc R U . . .
H43B H 0.5580 1.2128 0.6531 0.029 Uiso 1 1 calc R U . . .
C44 C 0.4500(4) 1.1550(6) 0.67927(17) 0.0224(14) Uani 1 1 d . . . . .
H44A H 0.4596 1.0536 0.6864 0.027 Uiso 1 1 calc R U . . .
H44B H 0.4649 1.2122 0.7055 0.027 Uiso 1 1 calc R U . . .
C45 C 0.3110(4) 1.1408(7) 0.6981(2) 0.0308(16) Uani 1 1 d . . . . .
C46 C 0.3333(4) 1.0629(7) 0.7364(2) 0.0372(18) Uani 1 1 d . . . . .
H46 H 0.3886 1.0408 0.7429 0.045 Uiso 1 1 calc R U . . .
C47 C 0.2751(4) 1.0192(7) 0.7645(2) 0.0399(18) Uani 1 1 d . . . . .
H47 H 0.2906 0.9660 0.7898 0.048 Uiso 1 1 calc R U . . .
C48 C 0.1935(5) 1.0532(7) 0.7557(2) 0.0374(18) Uani 1 1 d . . . . .
C49 C 0.1319(5) 1.0069(7) 0.7845(2) 0.0423(19) Uani 1 1 d . . . . .
H49 H 0.1460 0.9449 0.8081 0.051 Uiso 1 1 calc R U . . .
C50 C 0.0540(5) 1.0516(7) 0.7781(2) 0.045(2) Uani 1 1 d . . . . .
H50 H 0.0139 1.0220 0.7974 0.054 Uiso 1 1 calc R U . . .
C51 C 0.0324(5) 1.1427(8) 0.7424(2) 0.046(2) Uani 1 1 d . . . . .
H51 H -0.0220 1.1745 0.7384 0.055 Uiso 1 1 calc R U . . .
C52 C 0.0894(4) 1.1859(7) 0.7133(2) 0.0365(17) Uani 1 1 d . . . . .
H52 H 0.0739 1.2450 0.6892 0.044 Uiso 1 1 calc R U . . .
C53 C 0.1708(4) 1.1408(7) 0.7200(2) 0.0325(16) Uani 1 1 d . . . . .
C54 C 0.2313(4) 1.1808(7) 0.6896(2) 0.0314(16) Uani 1 1 d . . . . .
H54 H 0.2164 1.2338 0.6642 0.038 Uiso 1 1 calc R U . . .
B1 B 0.5903(6) 0.6359(8) 0.6192(2) 0.037(2) Uani 1 1 d . . . . .
B2 B 0.9190(5) 0.5085(8) 0.3929(2) 0.0341(19) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 1.902(5) . ?
Co1 N5 1.962(5) . ?
Co1 N1 2.001(5) . ?
Co1 N3 2.009(5) . ?
Co1 N4 2.169(5) . ?
Co1 N6 2.171(5) . ?
F1 B1 1.392(8) . ?
F2 B1 1.404(8) . ?
F3 B1 1.408(10) . ?
F4 B1 1.384(7) . ?
F5 B2 1.382(8) . ?
F6 B2 1.420(8) . ?
F7 B2 1.397(8) . ?
F8 B2 1.385(8) . ?
O1 C8 1.360(6) . ?
O1 C16 1.451(6) . ?
O2 C18 1.385(6) . ?
O2 C17 1.439(7) . ?
O3 C35 1.353(6) . ?
O3 C43 1.459(6) . ?
O4 C45 1.390(7) . ?
O4 C44 1.444(6) . ?
N1 C1 1.350(7) . ?
N1 C5 1.361(7) . ?
N2 C10 1.359(7) . ?
N2 C6 1.364(6) . ?
N3 C15 1.348(6) . ?
N3 C11 1.382(7) . ?
N4 C28 1.341(7) . ?
N4 C32 1.352(7) . ?
N5 C33 1.362(7) . ?
N5 C37 1.365(6) . ?
N6 C42 1.347(7) . ?
N6 C38 1.363(7) . ?
C1 C2 1.378(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.401(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.490(8) . ?
C6 C7 1.382(7) . ?
C7 C8 1.402(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(7) . ?
C9 C10 1.384(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.487(7) . ?
C11 C12 1.382(7) . ?
C12 C13 1.397(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.508(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.373(7) . ?
C18 C27 1.427(8) . ?
C19 C20 1.432(7) . ?
C19 H19 0.9500 . ?
C20 C25 1.423(8) . ?
C20 C21 1.428(8) . ?
C21 C22 1.379(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.421(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.428(7) . ?
C26 C27 1.374(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.395(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.402(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.404(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.478(7) . ?
C33 C34 1.388(7) . ?
C34 C35 1.403(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(7) . ?
C36 C37 1.381(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.485(8) . ?
C38 C39 1.379(7) . ?
C39 C40 1.387(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.499(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C54 1.383(8) . ?
C45 C46 1.423(8) . ?
C46 C47 1.382(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.399(9) . ?
C47 H47 0.9500 . ?
C48 C53 1.411(9) . ?
C48 C49 1.446(8) . ?
C49 C50 1.360(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.425(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.416(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.449(8) . ?
C54 H54 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
N2 Co1 N5 174.38(19) . . ?
N2 Co1 N1 80.55(19) . . ?
N5 Co1 N1 104.8(2) . . ?
N2 Co1 N3 80.18(19) . . ?
N5 Co1 N3 94.50(19) . . ?
N1 Co1 N3 160.73(19) . . ?
N2 Co1 N4 100.04(19) . . ?
N5 Co1 N4 78.06(18) . . ?
N1 Co1 N4 92.64(18) . . ?
N3 Co1 N4 90.52(18) . . ?
N2 Co1 N6 104.67(19) . . ?
N5 Co1 N6 77.75(18) . . ?
N1 Co1 N6 87.04(18) . . ?
N3 Co1 N6 98.02(18) . . ?
N4 Co1 N6 154.88(19) . . ?
C8 O1 C16 118.7(4) . . ?
C18 O2 C17 116.8(4) . . ?
C35 O3 C43 117.6(4) . . ?
C45 O4 C44 115.4(5) . . ?
C1 N1 C5 118.2(5) . . ?
C1 N1 Co1 126.4(4) . . ?
C5 N1 Co1 115.4(4) . . ?
C10 N2 C6 120.6(5) . . ?
C10 N2 Co1 120.0(4) . . ?
C6 N2 Co1 119.3(4) . . ?
C15 N3 C11 115.8(5) . . ?
C15 N3 Co1 128.9(4) . . ?
C11 N3 Co1 115.1(3) . . ?
C28 N4 C32 119.5(5) . . ?
C28 N4 Co1 127.9(4) . . ?
C32 N4 Co1 112.6(4) . . ?
C33 N5 C37 119.5(5) . . ?
C33 N5 Co1 119.1(4) . . ?
C37 N5 Co1 120.1(4) . . ?
C42 N6 C38 117.4(5) . . ?
C42 N6 Co1 129.2(4) . . ?
C38 N6 Co1 113.1(4) . . ?
N1 C1 C2 123.0(6) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.3(6) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 121.9(6) . . ?
N1 C5 C6 112.8(5) . . ?
C4 C5 C6 125.2(5) . . ?
N2 C6 C7 121.3(5) . . ?
N2 C6 C5 111.8(5) . . ?
C7 C6 C5 126.7(5) . . ?
C6 C7 C8 118.1(5) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
O1 C8 C7 115.5(5) . . ?
O1 C8 C9 124.0(6) . . ?
C7 C8 C9 120.5(6) . . ?
C10 C9 C8 118.5(6) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 120.9(5) . . ?
N2 C10 C11 112.0(5) . . ?
C9 C10 C11 127.1(6) . . ?
C12 C11 N3 123.6(5) . . ?
C12 C11 C10 124.2(5) . . ?
N3 C11 C10 112.2(5) . . ?
C11 C12 C13 117.8(6) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C14 C13 C12 120.3(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 117.8(5) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
N3 C15 C14 124.6(5) . . ?
N3 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
O1 C16 C17 108.1(4) . . ?
O1 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
O1 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
O2 C17 C16 106.7(4) . . ?
O2 C17 H17A 110.4 . . ?
C16 C17 H17A 110.4 . . ?
O2 C17 H17B 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C19 C18 O2 124.9(5) . . ?
C19 C18 C27 121.3(5) . . ?
O2 C18 C27 113.8(5) . . ?
C18 C19 C20 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C25 C20 C21 119.5(5) . . ?
C25 C20 C19 119.7(5) . . ?
C21 C20 C19 120.9(5) . . ?
C22 C21 C20 118.9(6) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 122.2(6) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.5(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 119.2(5) . . ?
C24 C25 C26 122.5(6) . . ?
C20 C25 C26 118.3(5) . . ?
C27 C26 C25 121.7(6) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C18 119.1(5) . . ?
C26 C27 H27 120.4 . . ?
C18 C27 H27 120.4 . . ?
N4 C28 C29 122.1(6) . . ?
N4 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 119.1(6) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 119.3(6) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 118.6(6) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
N4 C32 C31 121.4(5) . . ?
N4 C32 C33 114.7(5) . . ?
C31 C32 C33 123.8(5) . . ?
N5 C33 C34 121.0(5) . . ?
N5 C33 C32 114.1(5) . . ?
C34 C33 C32 124.9(5) . . ?
C33 C34 C35 119.5(5) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
O3 C35 C36 124.5(5) . . ?
O3 C35 C34 116.3(5) . . ?
C36 C35 C34 119.2(5) . . ?
C37 C36 C35 118.8(5) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
N5 C37 C36 122.1(5) . . ?
N5 C37 C38 113.5(5) . . ?
C36 C37 C38 124.4(5) . . ?
N6 C38 C39 122.0(5) . . ?
N6 C38 C37 114.3(5) . . ?
C39 C38 C37 123.6(5) . . ?
C38 C39 C40 119.6(5) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 119.3(6) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 118.3(6) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
N6 C42 C41 123.4(5) . . ?
N6 C42 H42 118.3 . . ?
C41 C42 H42 118.3 . . ?
O3 C43 C44 107.4(5) . . ?
O3 C43 H43A 110.2 . . ?
C44 C43 H43A 110.2 . . ?
O3 C43 H43B 110.2 . . ?
C44 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
O4 C44 C43 109.3(5) . . ?
O4 C44 H44A 109.8 . . ?
C43 C44 H44A 109.8 . . ?
O4 C44 H44B 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
C54 C45 O4 116.4(6) . . ?
C54 C45 C46 120.2(6) . . ?
O4 C45 C46 123.3(6) . . ?
C47 C46 C45 120.7(7) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 120.2(7) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C53 120.2(6) . . ?
C47 C48 C49 120.8(7) . . ?
C53 C48 C49 118.8(7) . . ?
C50 C49 C48 120.4(7) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 119.9(6) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 121.3(7) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 119.0(7) . . ?
C51 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
C48 C53 C52 120.4(7) . . ?
C48 C53 C54 119.1(6) . . ?
C52 C53 C54 120.5(6) . . ?
C45 C54 C53 119.1(6) . . ?
C45 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
F4 B1 F1 109.8(6) . . ?
F4 B1 F2 109.6(6) . . ?
F1 B1 F2 109.7(7) . . ?
F4 B1 F3 109.2(7) . . ?
F1 B1 F3 109.4(6) . . ?
F2 B1 F3 109.1(6) . . ?
F5 B2 F8 111.5(6) . . ?
F5 B2 F7 110.3(5) . . ?
F8 B2 F7 109.8(6) . . ?
F5 B2 F6 108.3(6) . . ?
F8 B2 F6 108.8(5) . . ?
F7 B2 F6 108.0(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
C5 N1 C1 C2 1.6(9) . . . . ?
Co1 N1 C1 C2 -176.9(5) . . . . ?
N1 C1 C2 C3 -1.9(9) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C2 C3 C4 C5 2.6(9) . . . . ?
C1 N1 C5 C4 0.9(8) . . . . ?
Co1 N1 C5 C4 179.6(4) . . . . ?
C1 N1 C5 C6 -176.5(5) . . . . ?
Co1 N1 C5 C6 2.1(6) . . . . ?
C3 C4 C5 N1 -3.0(9) . . . . ?
C3 C4 C5 C6 174.1(5) . . . . ?
C10 N2 C6 C7 -0.4(8) . . . . ?
Co1 N2 C6 C7 -177.7(4) . . . . ?
C10 N2 C6 C5 175.0(5) . . . . ?
Co1 N2 C6 C5 -2.3(6) . . . . ?
N1 C5 C6 N2 0.0(7) . . . . ?
C4 C5 C6 N2 -177.4(5) . . . . ?
N1 C5 C6 C7 175.1(5) . . . . ?
C4 C5 C6 C7 -2.2(9) . . . . ?
N2 C6 C7 C8 1.6(8) . . . . ?
C5 C6 C7 C8 -173.1(5) . . . . ?
C16 O1 C8 C7 -172.8(5) . . . . ?
C16 O1 C8 C9 6.2(8) . . . . ?
C6 C7 C8 O1 178.1(5) . . . . ?
C6 C7 C8 C9 -0.9(8) . . . . ?
O1 C8 C9 C10 -179.9(5) . . . . ?
C7 C8 C9 C10 -0.9(8) . . . . ?
C6 N2 C10 C9 -1.5(8) . . . . ?
Co1 N2 C10 C9 175.8(4) . . . . ?
C6 N2 C10 C11 179.8(5) . . . . ?
Co1 N2 C10 C11 -3.0(6) . . . . ?
C8 C9 C10 N2 2.1(8) . . . . ?
C8 C9 C10 C11 -179.4(5) . . . . ?
C15 N3 C11 C12 1.8(8) . . . . ?
Co1 N3 C11 C12 -172.6(4) . . . . ?
C15 N3 C11 C10 -178.8(5) . . . . ?
Co1 N3 C11 C10 6.8(6) . . . . ?
N2 C10 C11 C12 176.6(5) . . . . ?
C9 C10 C11 C12 -2.0(9) . . . . ?
N2 C10 C11 N3 -2.7(7) . . . . ?
C9 C10 C11 N3 178.7(5) . . . . ?
N3 C11 C12 C13 -1.6(9) . . . . ?
C10 C11 C12 C13 179.2(5) . . . . ?
C11 C12 C13 C14 0.2(9) . . . . ?
C12 C13 C14 C15 0.7(9) . . . . ?
C11 N3 C15 C14 -0.8(8) . . . . ?
Co1 N3 C15 C14 172.7(4) . . . . ?
C13 C14 C15 N3 -0.4(9) . . . . ?
C8 O1 C16 C17 176.7(5) . . . . ?
C18 O2 C17 C16 -176.6(5) . . . . ?
O1 C16 C17 O2 70.4(6) . . . . ?
C17 O2 C18 C19 -6.1(8) . . . . ?
C17 O2 C18 C27 175.2(5) . . . . ?
O2 C18 C19 C20 -179.5(5) . . . . ?
C27 C18 C19 C20 -0.9(9) . . . . ?
C18 C19 C20 C25 -2.3(9) . . . . ?
C18 C19 C20 C21 177.1(6) . . . . ?
C25 C20 C21 C22 -0.2(9) . . . . ?
C19 C20 C21 C22 -179.6(5) . . . . ?
C20 C21 C22 C23 -0.4(9) . . . . ?
C21 C22 C23 C24 -0.1(9) . . . . ?
C22 C23 C24 C25 1.2(9) . . . . ?
C23 C24 C25 C20 -1.9(9) . . . . ?
C23 C24 C25 C26 175.2(6) . . . . ?
C21 C20 C25 C24 1.4(9) . . . . ?
C19 C20 C25 C24 -179.3(5) . . . . ?
C21 C20 C25 C26 -175.8(5) . . . . ?
C19 C20 C25 C26 3.5(8) . . . . ?
C24 C25 C26 C27 -178.8(6) . . . . ?
C20 C25 C26 C27 -1.7(9) . . . . ?
C25 C26 C27 C18 -1.4(9) . . . . ?
C19 C18 C27 C26 2.7(9) . . . . ?
O2 C18 C27 C26 -178.5(5) . . . . ?
C32 N4 C28 C29 0.6(9) . . . . ?
Co1 N4 C28 C29 -178.5(4) . . . . ?
N4 C28 C29 C30 -1.0(9) . . . . ?
C28 C29 C30 C31 -0.1(9) . . . . ?
C29 C30 C31 C32 1.5(9) . . . . ?
C28 N4 C32 C31 0.9(8) . . . . ?
Co1 N4 C32 C31 -179.8(4) . . . . ?
C28 N4 C32 C33 -178.6(5) . . . . ?
Co1 N4 C32 C33 0.7(6) . . . . ?
C30 C31 C32 N4 -1.9(9) . . . . ?
C30 C31 C32 C33 177.5(5) . . . . ?
C37 N5 C33 C34 -0.9(8) . . . . ?
Co1 N5 C33 C34 165.9(4) . . . . ?
C37 N5 C33 C32 180.0(5) . . . . ?
Co1 N5 C33 C32 -13.2(6) . . . . ?
N4 C32 C33 N5 7.5(7) . . . . ?
C31 C32 C33 N5 -172.0(5) . . . . ?
N4 C32 C33 C34 -171.6(5) . . . . ?
C31 C32 C33 C34 8.9(9) . . . . ?
N5 C33 C34 C35 0.5(9) . . . . ?
C32 C33 C34 C35 179.5(6) . . . . ?
C43 O3 C35 C36 -10.4(8) . . . . ?
C43 O3 C35 C34 169.2(5) . . . . ?
C33 C34 C35 O3 -179.7(5) . . . . ?
C33 C34 C35 C36 -0.1(9) . . . . ?
O3 C35 C36 C37 179.7(5) . . . . ?
C34 C35 C36 C37 0.2(9) . . . . ?
C33 N5 C37 C36 1.0(8) . . . . ?
Co1 N5 C37 C36 -165.7(4) . . . . ?
C33 N5 C37 C38 179.8(5) . . . . ?
Co1 N5 C37 C38 13.1(6) . . . . ?
C35 C36 C37 N5 -0.6(9) . . . . ?
C35 C36 C37 C38 -179.3(5) . . . . ?
C42 N6 C38 C39 -0.9(9) . . . . ?
Co1 N6 C38 C39 -175.5(5) . . . . ?
C42 N6 C38 C37 175.7(5) . . . . ?
Co1 N6 C38 C37 1.1(6) . . . . ?
N5 C37 C38 N6 -8.5(7) . . . . ?
C36 C37 C38 N6 170.2(5) . . . . ?
N5 C37 C38 C39 168.0(5) . . . . ?
C36 C37 C38 C39 -13.3(9) . . . . ?
N6 C38 C39 C40 -1.4(9) . . . . ?
C37 C38 C39 C40 -177.6(5) . . . . ?
C38 C39 C40 C41 2.5(9) . . . . ?
C39 C40 C41 C42 -1.4(9) . . . . ?
C38 N6 C42 C41 2.1(9) . . . . ?
Co1 N6 C42 C41 175.7(4) . . . . ?
C40 C41 C42 N6 -1.0(10) . . . . ?
C35 O3 C43 C44 -164.3(5) . . . . ?
C45 O4 C44 C43 179.9(5) . . . . ?
O3 C43 C44 O4 -77.6(6) . . . . ?
C44 O4 C45 C54 170.5(5) . . . . ?
C44 O4 C45 C46 -11.5(8) . . . . ?
C54 C45 C46 C47 3.7(10) . . . . ?
O4 C45 C46 C47 -174.3(6) . . . . ?
C45 C46 C47 C48 -1.0(10) . . . . ?
C46 C47 C48 C53 -4.5(10) . . . . ?
C46 C47 C48 C49 179.3(6) . . . . ?
C47 C48 C49 C50 173.7(6) . . . . ?
C53 C48 C49 C50 -2.4(9) . . . . ?
C48 C49 C50 C51 1.0(10) . . . . ?
C49 C50 C51 C52 0.9(10) . . . . ?
C50 C51 C52 C53 -1.4(10) . . . . ?
C47 C48 C53 C52 -174.3(6) . . . . ?
C49 C48 C53 C52 1.9(9) . . . . ?
C47 C48 C53 C54 7.4(9) . . . . ?
C49 C48 C53 C54 -176.5(6) . . . . ?
C51 C52 C53 C48 0.0(9) . . . . ?
C51 C52 C53 C54 178.3(6) . . . . ?
O4 C45 C54 C53 177.3(5) . . . . ?
C46 C45 C54 C53 -0.8(9) . . . . ?
C48 C53 C54 C45 -4.7(9) . . . . ?
C52 C53 C54 C45 176.9(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Compound1_200K
_database_code_depnum_ccdc_archive 'CCDC 1589731'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C54 H42 B2 Co F8 N6 O4'
_chemical_formula_moiety         'C54 H42 B2 Co F8 N6 O4'
_chemical_formula_weight         1071.50
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.379(8)
_cell_length_b                   9.513(5)
_cell_length_c                   31.272(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.546(13)
_cell_angle_gamma                90.0000
_cell_volume                     4868(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10181
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            darkorange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2196.00
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_T_max  0.916

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            27774
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         3.122
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10584
_reflns_number_gt                6627
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.1723
_refine_ls_wR_factor_gt          0.1469
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10584
_refine_ls_number_parameters     676
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0466P)²+4.7266P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.75301(3) 0.53133(6) 0.47806(2) 0.02964(15) Uani 1 1 d . . . . .
F1 F 0.5983(3) -0.0094(3) 0.62944(11) 0.1007(13) Uani 1 1 d . . . . .
F2 F 0.6512(2) 0.1872(3) 0.60012(11) 0.0791(10) Uani 1 1 d . . . . .
F3 F 0.5163(2) 0.1374(4) 0.59067(11) 0.0932(12) Uani 1 1 d . . . . .
F4 F 0.5669(2) 0.2045(3) 0.65507(10) 0.0836(11) Uani 1 1 d . . . . .
F5 F 0.8967(2) -0.1118(3) 0.39072(11) 0.0800(10) Uani 1 1 d . . . . .
F6 F 0.96376(19) 0.0370(3) 0.43530(10) 0.0705(9) Uani 1 1 d . . . . .
F7 F 0.9650(2) 0.0710(3) 0.36411(10) 0.0862(11) Uani 1 1 d . . . . .
F8 F 0.8505(2) 0.1116(4) 0.39904(12) 0.1053(13) Uani 1 1 d . . . . .
O1 O 1.05397(18) 0.3721(3) 0.37961(9) 0.0414(7) Uani 1 1 d . . . . .
O2 O 1.21790(18) 0.3729(3) 0.35587(9) 0.0470(8) Uani 1 1 d . . . . .
O3 O 0.49485(18) 0.5744(3) 0.61276(9) 0.0455(8) Uani 1 1 d . . . . .
O4 O 0.36276(19) 0.6650(4) 0.66779(9) 0.0490(8) Uani 1 1 d . . . . .
N1 N 0.7285(2) 0.6130(3) 0.41595(11) 0.0363(8) Uani 1 1 d . . . . .
N2 N 0.85567(19) 0.4826(3) 0.44782(9) 0.0271(7) Uani 1 1 d . . . . .
N3 N 0.8279(2) 0.4249(3) 0.52691(9) 0.0315(8) Uani 1 1 d . . . . .
N4 N 0.6794(2) 0.3467(3) 0.46724(10) 0.0350(8) Uani 1 1 d . . . . .
N5 N 0.6577(2) 0.5603(3) 0.51655(10) 0.0288(7) Uani 1 1 d . . . . .
N6 N 0.7676(2) 0.7457(3) 0.49989(10) 0.0345(8) Uani 1 1 d . . . . .
C1 C 0.6597(3) 0.6776(5) 0.40185(16) 0.0500(12) Uani 1 1 d . . . . .
H1 H 0.6164 0.6869 0.4209 0.060 Uiso 1 1 calc R U . . .
C2 C 0.6490(3) 0.7311(5) 0.36099(17) 0.0613(15) Uani 1 1 d . . . . .
H2 H 0.5989 0.7741 0.3517 0.074 Uiso 1 1 calc R U . . .
C3 C 0.7125(4) 0.7204(5) 0.33421(16) 0.0613(15) Uani 1 1 d . . . . .
H3 H 0.7069 0.7566 0.3059 0.074 Uiso 1 1 calc R U . . .
C4 C 0.7844(3) 0.6576(5) 0.34806(14) 0.0458(12) Uani 1 1 d . . . . .
H4 H 0.8290 0.6520 0.3297 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7910(3) 0.6027(4) 0.38900(12) 0.0330(10) Uani 1 1 d . . . . .
C6 C 0.8631(2) 0.5257(4) 0.40692(11) 0.0286(8) Uani 1 1 d . . . . .
C7 C 0.9308(2) 0.4906(4) 0.38447(12) 0.0329(10) Uani 1 1 d . . . . .
H7 H 0.9365 0.5240 0.3561 0.039 Uiso 1 1 calc R U . . .
C8 C 0.9913(3) 0.4047(4) 0.40419(13) 0.0342(10) Uani 1 1 d . . . . .
C9 C 0.9835(2) 0.3603(4) 0.44635(12) 0.0312(9) Uani 1 1 d . . . . .
H9 H 1.0241 0.3033 0.4603 0.037 Uiso 1 1 calc R U . . .
C10 C 0.9144(3) 0.4022(4) 0.46722(12) 0.0311(9) Uani 1 1 d . . . . .
C11 C 0.8972(2) 0.3641(4) 0.51220(11) 0.0285(9) Uani 1 1 d . . . . .
C12 C 0.9450(3) 0.2752(4) 0.53756(13) 0.0367(10) Uani 1 1 d . . . . .
H12 H 0.9920 0.2324 0.5265 0.044 Uiso 1 1 calc R U . . .
C13 C 0.9238(3) 0.2484(5) 0.57934(13) 0.0434(11) Uani 1 1 d . . . . .
H13 H 0.9564 0.1880 0.5973 0.052 Uiso 1 1 calc R U . . .
C14 C 0.8543(3) 0.3115(5) 0.59434(13) 0.0445(12) Uani 1 1 d . . . . .
H14 H 0.8388 0.2962 0.6229 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8085(3) 0.3967(4) 0.56713(12) 0.0354(10) Uani 1 1 d . . . . .
H15 H 0.7603 0.4378 0.5774 0.042 Uiso 1 1 calc R U . . .
C16 C 1.1138(3) 0.2708(5) 0.39558(14) 0.0444(11) Uani 1 1 d . . . . .
H16A H 1.0867 0.1817 0.4031 0.053 Uiso 1 1 calc R U . . .
H16B H 1.1437 0.3077 0.4214 0.053 Uiso 1 1 calc R U . . .
C17 C 1.1718(3) 0.2465(5) 0.36034(14) 0.0441(11) Uani 1 1 d . . . . .
H17A H 1.2088 0.1669 0.3677 0.053 Uiso 1 1 calc R U . . .
H17B H 1.1411 0.2243 0.3332 0.053 Uiso 1 1 calc R U . . .
C18 C 1.2708(3) 0.3784(5) 0.32268(13) 0.0415(11) Uani 1 1 d . . . . .
C19 C 1.2882(3) 0.2679(5) 0.29672(13) 0.0402(11) Uani 1 1 d . . . . .
H19 H 1.2635 0.1788 0.3008 0.048 Uiso 1 1 calc R U . . .
C20 C 1.3438(3) 0.2875(5) 0.26350(12) 0.0387(11) Uani 1 1 d . . . . .
C21 C 1.3660(3) 0.1735(6) 0.23669(13) 0.0496(13) Uani 1 1 d . . . . .
H21 H 1.3422 0.0835 0.2404 0.060 Uiso 1 1 calc R U . . .
C22 C 1.4216(3) 0.1930(6) 0.20569(14) 0.0593(15) Uani 1 1 d . . . . .
H22 H 1.4363 0.1159 0.1883 0.071 Uiso 1 1 calc R U . . .
C23 C 1.4571(3) 0.3253(6) 0.19922(14) 0.0588(15) Uani 1 1 d . . . . .
H23 H 1.4952 0.3377 0.1775 0.071 Uiso 1 1 calc R U . . .
C24 C 1.4365(3) 0.4362(6) 0.22431(14) 0.0525(13) Uani 1 1 d . . . . .
H24 H 1.4600 0.5258 0.2195 0.063 Uiso 1 1 calc R U . . .
C25 C 1.3807(3) 0.4199(5) 0.25738(13) 0.0427(11) Uani 1 1 d . . . . .
C26 C 1.3622(3) 0.5312(5) 0.28584(14) 0.0481(12) Uani 1 1 d . . . . .
H26 H 1.3870 0.6206 0.2826 0.058 Uiso 1 1 calc R U . . .
C27 C 1.3089(3) 0.5104(5) 0.31799(14) 0.0435(11) Uani 1 1 d . . . . .
H27 H 1.2976 0.5850 0.3371 0.052 Uiso 1 1 calc R U . . .
C28 C 0.6919(3) 0.2438(5) 0.43841(13) 0.0436(11) Uani 1 1 d . . . . .
H28 H 0.7355 0.2538 0.4196 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6436(3) 0.1247(5) 0.43522(14) 0.0500(13) Uani 1 1 d . . . . .
H29 H 0.6541 0.0538 0.4148 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5803(3) 0.1109(5) 0.46216(15) 0.0522(13) Uani 1 1 d . . . . .
H30 H 0.5456 0.0309 0.4600 0.063 Uiso 1 1 calc R U . . .
C31 C 0.5668(3) 0.2139(5) 0.49254(14) 0.0449(11) Uani 1 1 d . . . . .
H31 H 0.5242 0.2040 0.5120 0.054 Uiso 1 1 calc R U . . .
C32 C 0.6167(3) 0.3311(4) 0.49388(12) 0.0327(10) Uani 1 1 d . . . . .
C33 C 0.6065(2) 0.4515(4) 0.52377(12) 0.0314(9) Uani 1 1 d . . . . .
C34 C 0.5522(3) 0.4563(4) 0.55617(13) 0.0385(10) Uani 1 1 d . . . . .
H34 H 0.5169 0.3792 0.5610 0.046 Uiso 1 1 calc R U . . .
C35 C 0.5499(3) 0.5763(4) 0.58178(13) 0.0364(10) Uani 1 1 d . . . . .
C36 C 0.6022(3) 0.6889(4) 0.57437(13) 0.0351(10) Uani 1 1 d . . . . .
H36 H 0.6016 0.7714 0.5915 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6550(2) 0.6761(4) 0.54126(12) 0.0298(9) Uani 1 1 d . . . . .
C38 C 0.7141(3) 0.7859(4) 0.52903(12) 0.0316(9) Uani 1 1 d . . . . .
C39 C 0.7134(3) 0.9223(4) 0.54505(14) 0.0415(11) Uani 1 1 d . . . . .
H39 H 0.6754 0.9491 0.5656 0.050 Uiso 1 1 calc R U . . .
C40 C 0.7689(3) 1.0177(5) 0.53042(15) 0.0532(13) Uani 1 1 d . . . . .
H40 H 0.7694 1.1113 0.5410 0.064 Uiso 1 1 calc R U . . .
C41 C 0.8233(3) 0.9783(5) 0.50060(15) 0.0554(14) Uani 1 1 d . . . . .
H41 H 0.8621 1.0429 0.4903 0.066 Uiso 1 1 calc R U . . .
C42 C 0.8197(3) 0.8410(5) 0.48606(14) 0.0430(11) Uani 1 1 d . . . . .
H42 H 0.8565 0.8132 0.4650 0.052 Uiso 1 1 calc R U . . .
C43 C 0.4990(3) 0.6860(5) 0.64454(13) 0.0412(11) Uani 1 1 d . . . . .
H43A H 0.4785 0.7752 0.6318 0.049 Uiso 1 1 calc R U . . .
H43B H 0.5562 0.7002 0.6553 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4473(3) 0.6422(5) 0.68017(13) 0.0460(12) Uani 1 1 d . . . . .
H44A H 0.4566 0.5416 0.6868 0.055 Uiso 1 1 calc R U . . .
H44B H 0.4621 0.6976 0.7062 0.055 Uiso 1 1 calc R U . . .
C45 C 0.3059(3) 0.6266(5) 0.69742(14) 0.0437(11) Uani 1 1 d . . . . .
C46 C 0.3265(3) 0.5456(5) 0.73429(15) 0.0559(13) Uani 1 1 d . . . . .
H46 H 0.3819 0.5205 0.7407 0.067 Uiso 1 1 calc R U . . .
C47 C 0.2665(4) 0.5030(6) 0.76085(17) 0.0623(15) Uani 1 1 d . . . . .
H47 H 0.2808 0.4477 0.7853 0.075 Uiso 1 1 calc R U . . .
C48 C 0.1854(3) 0.5395(5) 0.75245(15) 0.0507(12) Uani 1 1 d . . . . .
C49 C 0.1223(4) 0.4969(5) 0.78063(18) 0.0629(15) Uani 1 1 d . . . . .
H49 H 0.1351 0.4360 0.8041 0.075 Uiso 1 1 calc R U . . .
C50 C 0.0456(4) 0.5434(6) 0.77364(19) 0.0713(17) Uani 1 1 d . . . . .
H50 H 0.0044 0.5148 0.7923 0.086 Uiso 1 1 calc R U . . .
C51 C 0.0248(4) 0.6343(6) 0.73908(19) 0.0690(17) Uani 1 1 d . . . . .
H51 H -0.0297 0.6674 0.7351 0.083 Uiso 1 1 calc R U . . .
C52 C 0.0834(3) 0.6755(5) 0.71094(17) 0.0575(14) Uani 1 1 d . . . . .
H52 H 0.0689 0.7347 0.6873 0.069 Uiso 1 1 calc R U . . .
C53 C 0.1643(3) 0.6288(5) 0.71767(15) 0.0440(11) Uani 1 1 d . . . . .
C54 C 0.2268(3) 0.6695(5) 0.68914(14) 0.0467(12) Uani 1 1 d . . . . .
H54 H 0.2133 0.7258 0.6647 0.056 Uiso 1 1 calc R U . . .
B1 B 0.5847(5) 0.1302(6) 0.6195(2) 0.0589(18) Uani 1 1 d . . . . .
B2 B 0.9174(4) 0.0277(7) 0.3970(2) 0.0557(16) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 2.019(3) . ?
Co1 N5 2.032(3) . ?
Co1 N1 2.114(3) . ?
Co1 N4 2.149(3) . ?
Co1 N6 2.160(3) . ?
Co1 N3 2.167(3) . ?
F1 B1 1.379(7) . ?
F2 B1 1.381(6) . ?
F3 B1 1.408(8) . ?
F4 B1 1.360(6) . ?
F5 B2 1.382(7) . ?
F6 B2 1.392(7) . ?
F7 B2 1.380(6) . ?
F8 B2 1.359(7) . ?
O1 C8 1.346(4) . ?
O1 C16 1.448(5) . ?
O2 C18 1.382(5) . ?
O2 C17 1.430(5) . ?
O3 C35 1.353(4) . ?
O3 C43 1.454(5) . ?
O4 C45 1.391(5) . ?
O4 C44 1.437(5) . ?
N1 C1 1.341(5) . ?
N1 C5 1.357(5) . ?
N2 C10 1.351(5) . ?
N2 C6 1.353(4) . ?
N3 C15 1.338(5) . ?
N3 C11 1.372(5) . ?
N4 C28 1.352(5) . ?
N4 C32 1.359(5) . ?
N5 C37 1.348(5) . ?
N5 C33 1.357(5) . ?
N6 C42 1.330(5) . ?
N6 C38 1.348(5) . ?
C1 C2 1.379(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.479(6) . ?
C6 C7 1.381(5) . ?
C7 C8 1.405(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(5) . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.491(5) . ?
C11 C12 1.379(5) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.504(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.367(6) . ?
C18 C27 1.413(6) . ?
C19 C20 1.423(5) . ?
C19 H19 0.9500 . ?
C20 C25 1.413(6) . ?
C20 C21 1.428(6) . ?
C21 C22 1.372(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.419(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.424(6) . ?
C26 C27 1.375(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.383(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.492(5) . ?
C33 C34 1.378(5) . ?
C34 C35 1.396(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(6) . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.486(5) . ?
C38 C39 1.391(5) . ?
C39 C40 1.378(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.371(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.489(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C54 1.373(6) . ?
C45 C46 1.416(6) . ?
C46 C47 1.376(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(7) . ?
C47 H47 0.9500 . ?
C48 C53 1.411(7) . ?
C48 C49 1.446(6) . ?
C49 C50 1.341(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.413(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.405(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.440(6) . ?
C54 H54 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
N2 Co1 N5 170.46(12) . . ?
N2 Co1 N1 77.41(13) . . ?
N5 Co1 N1 112.03(13) . . ?
N2 Co1 N4 102.21(13) . . ?
N5 Co1 N4 76.34(13) . . ?
N1 Co1 N4 94.23(13) . . ?
N2 Co1 N6 106.35(13) . . ?
N5 Co1 N6 76.24(12) . . ?
N1 Co1 N6 87.54(13) . . ?
N4 Co1 N6 151.06(13) . . ?
N2 Co1 N3 76.47(12) . . ?
N5 Co1 N3 94.09(13) . . ?
N1 Co1 N3 153.88(13) . . ?
N4 Co1 N3 91.44(13) . . ?
N6 Co1 N3 99.59(13) . . ?
C8 O1 C16 118.6(3) . . ?
C18 O2 C17 117.2(3) . . ?
C35 O3 C43 117.9(3) . . ?
C45 O4 C44 116.5(3) . . ?
C1 N1 C5 118.3(4) . . ?
C1 N1 Co1 126.4(3) . . ?
C5 N1 Co1 115.3(3) . . ?
C10 N2 C6 120.3(3) . . ?
C10 N2 Co1 120.7(2) . . ?
C6 N2 Co1 119.0(3) . . ?
C15 N3 C11 117.7(4) . . ?
C15 N3 Co1 127.3(3) . . ?
C11 N3 Co1 114.3(2) . . ?
C28 N4 C32 118.1(4) . . ?
C28 N4 Co1 126.6(3) . . ?
C32 N4 Co1 115.2(3) . . ?
C37 N5 C33 119.5(3) . . ?
C37 N5 Co1 119.8(3) . . ?
C33 N5 Co1 119.5(3) . . ?
C42 N6 C38 118.2(4) . . ?
C42 N6 Co1 127.2(3) . . ?
C38 N6 Co1 114.5(3) . . ?
N1 C1 C2 123.0(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 114.3(3) . . ?
C4 C5 C6 124.5(4) . . ?
N2 C6 C7 121.0(4) . . ?
N2 C6 C5 113.9(3) . . ?
C7 C6 C5 125.0(4) . . ?
C6 C7 C8 119.0(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
O1 C8 C9 125.0(4) . . ?
O1 C8 C7 115.1(4) . . ?
C9 C8 C7 119.9(4) . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
N2 C10 C9 122.0(3) . . ?
N2 C10 C11 113.6(3) . . ?
C9 C10 C11 124.4(4) . . ?
N3 C11 C12 121.5(3) . . ?
N3 C11 C10 114.1(4) . . ?
C12 C11 C10 124.4(4) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N3 C15 C14 123.7(4) . . ?
N3 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
O1 C16 C17 106.8(3) . . ?
O1 C16 H16A 110.4 . . ?
C17 C16 H16A 110.4 . . ?
O1 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
O2 C17 C16 107.2(3) . . ?
O2 C17 H17A 110.3 . . ?
C16 C17 H17A 110.3 . . ?
O2 C17 H17B 110.3 . . ?
C16 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
C19 C18 O2 124.8(4) . . ?
C19 C18 C27 121.2(4) . . ?
O2 C18 C27 114.0(4) . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C25 C20 C19 120.4(4) . . ?
C25 C20 C21 118.4(4) . . ?
C19 C20 C21 121.1(4) . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.0(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.2(5) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 119.3(4) . . ?
C20 C25 C26 118.3(4) . . ?
C24 C25 C26 122.4(4) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C18 120.1(4) . . ?
C26 C27 H27 120.0 . . ?
C18 C27 H27 120.0 . . ?
N4 C28 C29 122.6(4) . . ?
N4 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C30 C29 C28 118.7(4) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 118.5(4) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
N4 C32 C31 122.1(4) . . ?
N4 C32 C33 114.2(3) . . ?
C31 C32 C33 123.7(4) . . ?
N5 C33 C34 121.4(4) . . ?
N5 C33 C32 113.2(3) . . ?
C34 C33 C32 125.4(4) . . ?
C33 C34 C35 118.9(4) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
O3 C35 C34 115.8(4) . . ?
O3 C35 C36 124.2(4) . . ?
C34 C35 C36 120.0(4) . . ?
C37 C36 C35 117.7(4) . . ?
C37 C36 H36 121.2 . . ?
C35 C36 H36 121.2 . . ?
N5 C37 C36 122.6(4) . . ?
N5 C37 C38 112.9(3) . . ?
C36 C37 C38 124.5(4) . . ?
N6 C38 C39 121.6(4) . . ?
N6 C38 C37 115.2(3) . . ?
C39 C38 C37 123.2(4) . . ?
C40 C39 C38 118.6(4) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C41 C40 C39 120.3(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 117.5(4) . . ?
C40 C41 H41 121.2 . . ?
C42 C41 H41 121.2 . . ?
N6 C42 C41 123.7(4) . . ?
N6 C42 H42 118.1 . . ?
C41 C42 H42 118.1 . . ?
O3 C43 C44 107.3(4) . . ?
O3 C43 H43A 110.3 . . ?
C44 C43 H43A 110.3 . . ?
O3 C43 H43B 110.3 . . ?
C44 C43 H43B 110.3 . . ?
H43A C43 H43B 108.5 . . ?
O4 C44 C43 109.3(4) . . ?
O4 C44 H44A 109.8 . . ?
C43 C44 H44A 109.8 . . ?
O4 C44 H44B 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
C54 C45 O4 116.8(4) . . ?
C54 C45 C46 120.3(4) . . ?
O4 C45 C46 122.9(4) . . ?
C47 C46 C45 120.1(5) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 121.1(5) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C53 119.8(5) . . ?
C47 C48 C49 121.3(5) . . ?
C53 C48 C49 118.8(5) . . ?
C50 C49 C48 119.9(6) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 121.2(5) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C52 C51 C50 120.6(6) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 119.4(5) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C48 120.2(5) . . ?
C52 C53 C54 120.9(5) . . ?
C48 C53 C54 118.9(4) . . ?
C45 C54 C53 119.6(5) . . ?
C45 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
F4 B1 F1 110.8(5) . . ?
F4 B1 F2 110.9(5) . . ?
F1 B1 F2 110.8(5) . . ?
F4 B1 F3 107.8(5) . . ?
F1 B1 F3 107.8(5) . . ?
F2 B1 F3 108.6(5) . . ?
F8 B2 F7 110.1(5) . . ?
F8 B2 F5 112.1(5) . . ?
F7 B2 F5 108.9(4) . . ?
F8 B2 F6 109.4(5) . . ?
F7 B2 F6 108.6(5) . . ?
F5 B2 F6 107.7(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
C5 N1 C1 C2 1.5(7) . . . . ?
Co1 N1 C1 C2 178.5(4) . . . . ?
N1 C1 C2 C3 -1.7(8) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C2 C3 C4 C5 1.4(8) . . . . ?
C1 N1 C5 C4 0.3(6) . . . . ?
Co1 N1 C5 C4 -177.1(3) . . . . ?
C1 N1 C5 C6 -178.0(4) . . . . ?
Co1 N1 C5 C6 4.6(4) . . . . ?
C3 C4 C5 N1 -1.7(7) . . . . ?
C3 C4 C5 C6 176.4(4) . . . . ?
C10 N2 C6 C7 -1.0(6) . . . . ?
Co1 N2 C6 C7 -177.7(3) . . . . ?
C10 N2 C6 C5 175.2(3) . . . . ?
Co1 N2 C6 C5 -1.5(4) . . . . ?
N1 C5 C6 N2 -2.2(5) . . . . ?
C4 C5 C6 N2 179.6(4) . . . . ?
N1 C5 C6 C7 173.9(4) . . . . ?
C4 C5 C6 C7 -4.4(6) . . . . ?
N2 C6 C7 C8 2.3(6) . . . . ?
C5 C6 C7 C8 -173.5(4) . . . . ?
C16 O1 C8 C9 7.5(6) . . . . ?
C16 O1 C8 C7 -172.8(4) . . . . ?
C6 C7 C8 O1 178.1(3) . . . . ?
C6 C7 C8 C9 -2.2(6) . . . . ?
O1 C8 C9 C10 -179.4(4) . . . . ?
C7 C8 C9 C10 0.9(6) . . . . ?
C6 N2 C10 C9 -0.3(6) . . . . ?
Co1 N2 C10 C9 176.3(3) . . . . ?
C6 N2 C10 C11 179.8(3) . . . . ?
Co1 N2 C10 C11 -3.6(4) . . . . ?
C8 C9 C10 N2 0.4(6) . . . . ?
C8 C9 C10 C11 -179.8(4) . . . . ?
C15 N3 C11 C12 0.9(6) . . . . ?
Co1 N3 C11 C12 -170.2(3) . . . . ?
C15 N3 C11 C10 -179.6(3) . . . . ?
Co1 N3 C11 C10 9.3(4) . . . . ?
N2 C10 C11 N3 -4.2(5) . . . . ?
C9 C10 C11 N3 176.0(4) . . . . ?
N2 C10 C11 C12 175.3(4) . . . . ?
C9 C10 C11 C12 -4.5(6) . . . . ?
N3 C11 C12 C13 -1.4(6) . . . . ?
C10 C11 C12 C13 179.1(4) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C11 N3 C15 C14 0.5(6) . . . . ?
Co1 N3 C15 C14 170.4(3) . . . . ?
C13 C14 C15 N3 -1.4(7) . . . . ?
C8 O1 C16 C17 175.4(3) . . . . ?
C18 O2 C17 C16 -174.8(4) . . . . ?
O1 C16 C17 O2 69.1(4) . . . . ?
C17 O2 C18 C19 -6.9(6) . . . . ?
C17 O2 C18 C27 174.9(4) . . . . ?
O2 C18 C19 C20 179.8(4) . . . . ?
C27 C18 C19 C20 -2.1(7) . . . . ?
C18 C19 C20 C25 0.1(7) . . . . ?
C18 C19 C20 C21 177.6(4) . . . . ?
C25 C20 C21 C22 -0.3(7) . . . . ?
C19 C20 C21 C22 -177.9(4) . . . . ?
C20 C21 C22 C23 -0.8(8) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 C23 C24 C25 0.9(8) . . . . ?
C19 C20 C25 C24 179.3(4) . . . . ?
C21 C20 C25 C24 1.7(6) . . . . ?
C19 C20 C25 C26 1.4(6) . . . . ?
C21 C20 C25 C26 -176.2(4) . . . . ?
C23 C24 C25 C20 -2.0(7) . . . . ?
C23 C24 C25 C26 175.8(5) . . . . ?
C20 C25 C26 C27 -1.0(7) . . . . ?
C24 C25 C26 C27 -178.8(4) . . . . ?
C25 C26 C27 C18 -0.9(7) . . . . ?
C19 C18 C27 C26 2.5(7) . . . . ?
O2 C18 C27 C26 -179.2(4) . . . . ?
C32 N4 C28 C29 -0.1(6) . . . . ?
Co1 N4 C28 C29 176.5(3) . . . . ?
N4 C28 C29 C30 0.5(7) . . . . ?
C28 C29 C30 C31 -1.5(7) . . . . ?
C29 C30 C31 C32 2.0(7) . . . . ?
C28 N4 C32 C31 0.7(6) . . . . ?
Co1 N4 C32 C31 -176.3(3) . . . . ?
C28 N4 C32 C33 -178.5(4) . . . . ?
Co1 N4 C32 C33 4.5(4) . . . . ?
C30 C31 C32 N4 -1.7(7) . . . . ?
C30 C31 C32 C33 177.5(4) . . . . ?
C37 N5 C33 C34 -0.7(6) . . . . ?
Co1 N5 C33 C34 166.1(3) . . . . ?
C37 N5 C33 C32 180.0(3) . . . . ?
Co1 N5 C33 C32 -13.2(4) . . . . ?
N4 C32 C33 N5 5.1(5) . . . . ?
C31 C32 C33 N5 -174.2(4) . . . . ?
N4 C32 C33 C34 -174.3(4) . . . . ?
C31 C32 C33 C34 6.5(7) . . . . ?
N5 C33 C34 C35 0.4(6) . . . . ?
C32 C33 C34 C35 179.7(4) . . . . ?
C43 O3 C35 C34 170.2(4) . . . . ?
C43 O3 C35 C36 -10.2(6) . . . . ?
C33 C34 C35 O3 179.6(4) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
O3 C35 C36 C37 -179.5(4) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C33 N5 C37 C36 0.7(6) . . . . ?
Co1 N5 C37 C36 -166.1(3) . . . . ?
C33 N5 C37 C38 -179.4(3) . . . . ?
Co1 N5 C37 C38 13.8(4) . . . . ?
C35 C36 C37 N5 -0.4(6) . . . . ?
C35 C36 C37 C38 179.7(4) . . . . ?
C42 N6 C38 C39 -1.1(6) . . . . ?
Co1 N6 C38 C39 -177.5(3) . . . . ?
C42 N6 C38 C37 176.9(4) . . . . ?
Co1 N6 C38 C37 0.5(4) . . . . ?
N5 C37 C38 N6 -8.8(5) . . . . ?
C36 C37 C38 N6 171.2(4) . . . . ?
N5 C37 C38 C39 169.1(4) . . . . ?
C36 C37 C38 C39 -10.9(7) . . . . ?
N6 C38 C39 C40 0.2(7) . . . . ?
C37 C38 C39 C40 -177.6(4) . . . . ?
C38 C39 C40 C41 0.2(7) . . . . ?
C39 C40 C41 C42 0.2(8) . . . . ?
C38 N6 C42 C41 1.6(7) . . . . ?
Co1 N6 C42 C41 177.5(4) . . . . ?
C40 C41 C42 N6 -1.2(8) . . . . ?
C35 O3 C43 C44 -166.5(4) . . . . ?
C45 O4 C44 C43 178.8(4) . . . . ?
O3 C43 C44 O4 -78.0(5) . . . . ?
C44 O4 C45 C54 169.2(4) . . . . ?
C44 O4 C45 C46 -11.7(6) . . . . ?
C54 C45 C46 C47 3.5(7) . . . . ?
O4 C45 C46 C47 -175.6(4) . . . . ?
C45 C46 C47 C48 -0.7(8) . . . . ?
C46 C47 C48 C53 -3.9(8) . . . . ?
C46 C47 C48 C49 -179.0(5) . . . . ?
C47 C48 C49 C50 174.5(5) . . . . ?
C53 C48 C49 C50 -0.6(7) . . . . ?
C48 C49 C50 C51 -0.1(8) . . . . ?
C49 C50 C51 C52 1.2(8) . . . . ?
C50 C51 C52 C53 -1.6(7) . . . . ?
C51 C52 C53 C48 0.8(7) . . . . ?
C51 C52 C53 C54 -179.9(4) . . . . ?
C47 C48 C53 C52 -174.9(5) . . . . ?
C49 C48 C53 C52 0.3(7) . . . . ?
C47 C48 C53 C54 5.8(7) . . . . ?
C49 C48 C53 C54 -179.0(4) . . . . ?
O4 C45 C54 C53 177.6(4) . . . . ?
C46 C45 C54 C53 -1.5(7) . . . . ?
C52 C53 C54 C45 177.6(4) . . . . ?
C48 C53 C54 C45 -3.1(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Solvated_1_100K
_database_code_depnum_ccdc_archive 'CCDC 1589733'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C56 H50 B2 Co F8 N6 O6'
_chemical_formula_moiety         'C56 H50 B2 Co F8 N6 O6'
_chemical_formula_weight         1135.59
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.9230(6)
_cell_length_b                   14.2250(8)
_cell_length_c                   20.5165(11)
_cell_angle_alpha                82.411(4)
_cell_angle_beta                 79.044(5)
_cell_angle_gamma                87.210(5)
_cell_volume                     2533.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14146
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.59
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1170.00
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_T_max  0.918

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            56596
_diffrn_reflns_av_R_equivalents  0.1141
_diffrn_reflns_theta_max         30.828
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14849
_reflns_number_gt                11290
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1925
_refine_ls_wR_factor_gt          0.1735
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14849
_refine_ls_number_parameters     721
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1151P)²+0.8889P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.97
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.35026(3) 0.47981(2) 0.26323(2) 0.01762(9) Uani 1 1 d . . . . .
F1 F -0.1618(2) 0.62249(13) -0.03692(9) 0.0484(4) Uani 1 1 d . . . . .
F2 F -0.27700(17) 0.75460(12) 0.00178(8) 0.0377(4) Uani 1 1 d . . . . .
F3 F -0.07373(19) 0.68742(15) 0.04301(8) 0.0511(5) Uani 1 1 d . . . . .
F4 F -0.04059(17) 0.76313(12) -0.06361(8) 0.0406(4) Uani 1 1 d . . . . .
F5 F 0.6464(2) 0.3788(2) 0.41649(9) 0.0776(8) Uani 1 1 d . . . . .
F6 F 0.7394(2) 0.24727(14) 0.47286(9) 0.0534(5) Uani 1 1 d . . . . .
F7 F 0.8629(2) 0.38528(12) 0.45625(9) 0.0442(4) Uani 1 1 d . . . . .
F8 F 0.86178(19) 0.30300(14) 0.36866(8) 0.0442(4) Uani 1 1 d . . . . .
O1 O 0.1579(2) 0.30571(12) 0.54628(8) 0.0279(4) Uani 1 1 d . . . . .
O2 O 0.0845(2) 0.16039(13) 0.66888(8) 0.0303(4) Uani 1 1 d . . . . .
O3 O 0.40349(18) 0.66674(12) -0.02150(7) 0.0241(3) Uani 1 1 d . . . . .
O4 O 0.3929(2) 0.83797(11) -0.12137(8) 0.0253(3) Uani 1 1 d . . . . .
O5 O -0.3597(3) 0.74513(16) 0.14233(10) 0.0457(5) Uani 1 1 d . . . . .
H5 H -0.3428 0.7339 0.1024 0.055 Uiso 1 1 calc R U . . .
O6A O 0.9484(8) 0.0995(4) 0.4495(2) 0.0536(11) Uani 0.612(10) 1 d D . P A 1
H6A H 0.8830 0.1439 0.4535 0.064 Uiso 0.612(10) 1 calc R U P A 1
O6B O 0.9938(11) 0.0706(7) 0.4511(4) 0.0536(11) Uani 0.388(10) 1 d D . P A 2
H6B H 1.0619 0.0299 0.4585 0.064 Uiso 0.388(10) 1 calc R U P A 2
N1 N 0.2850(2) 0.35236(13) 0.24496(9) 0.0202(3) Uani 1 1 d . . . . .
N2 N 0.31443(19) 0.41657(12) 0.35144(8) 0.0167(3) Uani 1 1 d . . . . .
N3 N 0.40505(19) 0.58452(13) 0.31278(8) 0.0198(3) Uani 1 1 d . . . . .
N4 N 0.5844(2) 0.45230(12) 0.22318(8) 0.0189(3) Uani 1 1 d . . . . .
N5 N 0.36844(19) 0.54449(12) 0.17388(8) 0.0170(3) Uani 1 1 d . . . . .
N6 N 0.1249(2) 0.53650(12) 0.26594(8) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.2791(3) 0.32285(17) 0.18587(11) 0.0243(4) Uani 1 1 d . . . . .
H1 H 0.3146 0.3636 0.1459 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2234(3) 0.23530(17) 0.18109(12) 0.0281(5) Uani 1 1 d . . . . .
H2 H 0.2212 0.2164 0.1386 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1713(3) 0.17616(17) 0.23882(12) 0.0273(5) Uani 1 1 d . . . . .
H3 H 0.1304 0.1165 0.2366 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1788(3) 0.20452(16) 0.30052(11) 0.0243(4) Uani 1 1 d . . . . .
H4 H 0.1451 0.1642 0.3409 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2365(2) 0.29263(14) 0.30160(10) 0.0188(4) Uani 1 1 d . . . . .
C6 C 0.2501(2) 0.33098(14) 0.36350(10) 0.0192(4) Uani 1 1 d . . . . .
C7 C 0.1972(2) 0.28821(15) 0.42808(10) 0.0218(4) Uani 1 1 d . . . . .
H7 H 0.1536 0.2272 0.4360 0.026 Uiso 1 1 calc R U . . .
C8 C 0.2102(2) 0.33765(15) 0.48087(10) 0.0214(4) Uani 1 1 d . . . . .
C9 C 0.2772(2) 0.42656(15) 0.46876(10) 0.0211(4) Uani 1 1 d . . . . .
H9 H 0.2878 0.4602 0.5046 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3275(2) 0.46391(14) 0.40291(10) 0.0178(4) Uani 1 1 d . . . . .
C11 C 0.3917(2) 0.55916(14) 0.37974(10) 0.0178(4) Uani 1 1 d . . . . .
C12 C 0.4323(3) 0.61879(16) 0.42157(11) 0.0236(4) Uani 1 1 d . . . . .
H12 H 0.4236 0.5990 0.4682 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4858(3) 0.70778(17) 0.39391(12) 0.0289(5) Uani 1 1 d . . . . .
H13 H 0.5146 0.7499 0.4214 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4967(3) 0.73487(16) 0.32589(12) 0.0279(5) Uani 1 1 d . . . . .
H14 H 0.5312 0.7961 0.3062 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4566(2) 0.67122(16) 0.28701(11) 0.0248(4) Uani 1 1 d . . . . .
H15 H 0.4659 0.6896 0.2402 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0525(3) 0.22900(18) 0.55913(11) 0.0306(5) Uani 1 1 d . . . . .
H16A H 0.1067 0.1698 0.5464 0.037 Uiso 1 1 calc R U . . .
H16B H -0.0288 0.2437 0.5323 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0162(3) 0.21630(17) 0.63247(11) 0.0281(5) Uani 1 1 d . . . . .
H17A H -0.0346 0.2791 0.6488 0.034 Uiso 1 1 calc R U . . .
H17B H -0.1154 0.1847 0.6396 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0233(3) 0.12449(17) 0.73341(11) 0.0267(4) Uani 1 1 d . . . . .
C19 C -0.1080(3) 0.15762(16) 0.77006(11) 0.0245(4) Uani 1 1 d . . . . .
H19 H -0.1638 0.2091 0.7508 0.029 Uiso 1 1 calc R U . . .
C20 C -0.1621(3) 0.11568(15) 0.83685(11) 0.0238(4) Uani 1 1 d . . . . .
C21 C -0.2984(3) 0.14777(17) 0.87564(12) 0.0281(5) Uani 1 1 d . . . . .
H21 H -0.3563 0.1985 0.8569 0.034 Uiso 1 1 calc R U . . .
C22 C -0.3482(3) 0.10679(19) 0.93993(12) 0.0343(5) Uani 1 1 d . . . . .
H22 H -0.4400 0.1294 0.9654 0.041 Uiso 1 1 calc R U . . .
C23 C -0.2643(4) 0.0314(2) 0.96851(13) 0.0409(6) Uani 1 1 d . . . . .
H23 H -0.2989 0.0038 1.0133 0.049 Uiso 1 1 calc R U . . .
C24 C -0.1329(4) -0.0025(2) 0.93196(13) 0.0404(6) Uani 1 1 d . . . . .
H24 H -0.0778 -0.0542 0.9514 0.048 Uiso 1 1 calc R U . . .
C25 C -0.0780(3) 0.03874(17) 0.86531(12) 0.0306(5) Uani 1 1 d . . . . .
C26 C 0.0583(3) 0.00636(19) 0.82552(13) 0.0366(6) Uani 1 1 d . . . . .
H26 H 0.1161 -0.0448 0.8439 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1077(3) 0.04735(19) 0.76151(13) 0.0341(5) Uani 1 1 d . . . . .
H27 H 0.1986 0.0243 0.7357 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6900(3) 0.40354(15) 0.25339(10) 0.0219(4) Uani 1 1 d . . . . .
H28 H 0.6616 0.3778 0.2990 0.026 Uiso 1 1 calc R U . . .
C29 C 0.8388(3) 0.38904(15) 0.22101(11) 0.0237(4) Uani 1 1 d . . . . .
H29 H 0.9102 0.3529 0.2436 0.028 Uiso 1 1 calc R U . . .
C30 C 0.8809(3) 0.42855(16) 0.15490(11) 0.0237(4) Uani 1 1 d . . . . .
H30 H 0.9824 0.4201 0.1316 0.028 Uiso 1 1 calc R U . . .
C31 C 0.7740(2) 0.48050(15) 0.12307(10) 0.0211(4) Uani 1 1 d . . . . .
H31 H 0.8012 0.5088 0.0780 0.025 Uiso 1 1 calc R U . . .
C32 C 0.6264(2) 0.49024(14) 0.15843(10) 0.0178(4) Uani 1 1 d . . . . .
C33 C 0.5004(2) 0.54069(14) 0.12940(10) 0.0173(4) Uani 1 1 d . . . . .
C34 C 0.5130(2) 0.58066(15) 0.06330(10) 0.0197(4) Uani 1 1 d . . . . .
H34 H 0.6065 0.5765 0.0325 0.024 Uiso 1 1 calc R U . . .
C35 C 0.3853(2) 0.62712(15) 0.04296(10) 0.0195(4) Uani 1 1 d . . . . .
C36 C 0.2484(2) 0.62987(15) 0.08838(10) 0.0201(4) Uani 1 1 d . . . . .
H36 H 0.1594 0.6595 0.0750 0.024 Uiso 1 1 calc R U . . .
C37 C 0.2451(2) 0.58812(14) 0.15377(10) 0.0176(4) Uani 1 1 d . . . . .
C38 C 0.1075(2) 0.58694(14) 0.20704(10) 0.0173(4) Uani 1 1 d . . . . .
C39 C -0.0285(2) 0.63426(15) 0.19823(11) 0.0225(4) Uani 1 1 d . . . . .
H39 H -0.0381 0.6697 0.1566 0.027 Uiso 1 1 calc R U . . .
C40 C -0.1496(3) 0.62831(17) 0.25184(11) 0.0259(4) Uani 1 1 d . . . . .
H40 H -0.2438 0.6602 0.2473 0.031 Uiso 1 1 calc R U . . .
C41 C -0.1334(3) 0.57604(17) 0.31199(11) 0.0246(4) Uani 1 1 d . . . . .
H41 H -0.2160 0.5711 0.3490 0.030 Uiso 1 1 calc R U . . .
C42 C 0.0058(3) 0.53108(16) 0.31708(10) 0.0234(4) Uani 1 1 d . . . . .
H42 H 0.0174 0.4951 0.3583 0.028 Uiso 1 1 calc R U . . .
C43 C 0.2711(2) 0.71374(16) -0.04276(10) 0.0224(4) Uani 1 1 d . . . . .
H43A H 0.2359 0.7662 -0.0159 0.027 Uiso 1 1 calc R U . . .
H43B H 0.1873 0.6684 -0.0361 0.027 Uiso 1 1 calc R U . . .
C44 C 0.3125(2) 0.75206(15) -0.11546(10) 0.0210(4) Uani 1 1 d . . . . .
H44A H 0.3775 0.7051 -0.1402 0.025 Uiso 1 1 calc R U . . .
H44B H 0.2189 0.7644 -0.1348 0.025 Uiso 1 1 calc R U . . .
C45 C 0.4413(3) 0.88038(15) -0.18524(11) 0.0227(4) Uani 1 1 d . . . . .
C46 C 0.5241(3) 0.96439(16) -0.18961(12) 0.0282(5) Uani 1 1 d . . . . .
H46 H 0.5400 0.9872 -0.1500 0.034 Uiso 1 1 calc R U . . .
C47 C 0.5808(3) 1.01226(17) -0.25075(13) 0.0305(5) Uani 1 1 d . . . . .
H47 H 0.6344 1.0691 -0.2531 0.037 Uiso 1 1 calc R U . . .
C48 C 0.5616(3) 0.97916(17) -0.31094(12) 0.0282(5) Uani 1 1 d . . . . .
C49 C 0.6286(3) 1.0234(2) -0.37492(14) 0.0383(6) Uani 1 1 d . . . . .
H49 H 0.6841 1.0798 -0.3787 0.046 Uiso 1 1 calc R U . . .
C50 C 0.6145(3) 0.9860(2) -0.43144(14) 0.0439(7) Uani 1 1 d . . . . .
H50 H 0.6618 1.0161 -0.4740 0.053 Uiso 1 1 calc R U . . .
C51 C 0.5304(4) 0.9034(2) -0.42714(13) 0.0413(7) Uani 1 1 d . . . . .
H51 H 0.5212 0.8779 -0.4667 0.050 Uiso 1 1 calc R U . . .
C52 C 0.4617(3) 0.85981(18) -0.36554(12) 0.0307(5) Uani 1 1 d . . . . .
H52 H 0.4033 0.8049 -0.3629 0.037 Uiso 1 1 calc R U . . .
C53 C 0.4768(3) 0.89558(16) -0.30610(11) 0.0240(4) Uani 1 1 d . . . . .
C54 C 0.4154(3) 0.84781(15) -0.24193(11) 0.0224(4) Uani 1 1 d . . . . .
H54 H 0.3560 0.7931 -0.2384 0.027 Uiso 1 1 calc R U . . .
C55 C -0.2889(4) 0.8252(2) 0.14675(16) 0.0480(7) Uani 1 1 d . . . . .
H55A H -0.3355 0.8795 0.1226 0.058 Uiso 1 1 calc R U . . .
H55B H -0.1804 0.8196 0.1269 0.058 Uiso 1 1 calc R U . . .
H55C H -0.2994 0.8347 0.1939 0.058 Uiso 1 1 calc R U . . .
C56 C 0.9172(4) 0.0430(2) 0.40160(16) 0.0593(10) Uani 1 1 d D . . . .
H56A H 1.0029 -0.0016 0.3909 0.071 Uiso 0.612(10) 1 calc R U P A 1
H56B H 0.9034 0.0841 0.3608 0.071 Uiso 0.612(10) 1 calc R U P A 1
H56C H 0.8239 0.0076 0.4200 0.071 Uiso 0.612(10) 1 calc R U P A 1
H56D H 0.9898 0.0099 0.3697 0.071 Uiso 0.388(10) 1 calc R U P A 2
H56E H 0.8754 0.0996 0.3778 0.071 Uiso 0.388(10) 1 calc R U P A 2
H56F H 0.8340 0.0007 0.4234 0.071 Uiso 0.388(10) 1 calc R U P A 2
B1 B -0.1378(3) 0.7079(2) -0.01399(14) 0.0318(6) Uani 1 1 d . . . . .
B2 B 0.7772(3) 0.3293(2) 0.42814(13) 0.0340(6) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 1.8880(17) . ?
Co1 N5 1.9208(17) . ?
Co1 N1 2.0327(19) . ?
Co1 N3 2.0375(19) . ?
Co1 N6 2.1232(18) . ?
Co1 N4 2.1323(18) . ?
F1 B1 1.399(4) . ?
F2 B1 1.383(3) . ?
F3 B1 1.388(3) . ?
F4 B1 1.388(3) . ?
F5 B2 1.377(3) . ?
F6 B2 1.398(4) . ?
F7 B2 1.379(4) . ?
F8 B2 1.393(3) . ?
O1 C8 1.359(2) . ?
O1 C16 1.440(3) . ?
O2 C18 1.373(3) . ?
O2 C17 1.424(3) . ?
O3 C35 1.350(2) . ?
O3 C43 1.440(3) . ?
O4 C45 1.367(2) . ?
O4 C44 1.427(2) . ?
O5 C55 1.351(4) . ?
O5 H5 0.8400 . ?
O6A C56 1.422(2) . ?
O6A H6A 0.8400 . ?
O6B C56 1.431(2) . ?
O6B H6B 0.8400 . ?
N1 C1 1.345(3) . ?
N1 C5 1.358(3) . ?
N2 C6 1.344(3) . ?
N2 C10 1.351(2) . ?
N3 C15 1.343(3) . ?
N3 C11 1.357(2) . ?
N4 C28 1.341(3) . ?
N4 C32 1.356(2) . ?
N5 C37 1.344(3) . ?
N5 C33 1.349(2) . ?
N6 C42 1.341(3) . ?
N6 C38 1.353(2) . ?
C1 C2 1.385(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.474(3) . ?
C6 C7 1.388(3) . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.481(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.504(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.366(3) . ?
C18 C27 1.421(3) . ?
C19 C20 1.424(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.412(3) . ?
C20 C25 1.421(3) . ?
C21 C22 1.370(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.406(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.420(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.423(4) . ?
C26 C27 1.364(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.482(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.394(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C36 C37 1.389(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.479(3) . ?
C38 C39 1.389(3) . ?
C39 C40 1.384(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.501(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C54 1.370(3) . ?
C45 C46 1.419(3) . ?
C46 C47 1.364(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.421(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.413(3) . ?
C48 C53 1.422(3) . ?
C49 C50 1.367(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.409(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.376(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.413(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.422(3) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 H56D 0.9800 . ?
C56 H56E 0.9800 . ?
C56 H56F 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
N2 Co1 N5 175.18(7) . . ?
N2 Co1 N1 80.61(7) . . ?
N5 Co1 N1 97.82(7) . . ?
N2 Co1 N3 80.41(7) . . ?
N5 Co1 N3 101.14(7) . . ?
N1 Co1 N3 161.02(7) . . ?
N2 Co1 N6 95.94(7) . . ?
N5 Co1 N6 79.49(7) . . ?
N1 Co1 N6 90.97(7) . . ?
N3 Co1 N6 91.54(7) . . ?
N2 Co1 N4 106.09(7) . . ?
N5 Co1 N4 78.49(7) . . ?
N1 Co1 N4 92.84(7) . . ?
N3 Co1 N4 91.86(7) . . ?
N6 Co1 N4 157.97(7) . . ?
C8 O1 C16 116.13(17) . . ?
C18 O2 C17 116.20(18) . . ?
C35 O3 C43 116.54(16) . . ?
C45 O4 C44 115.62(16) . . ?
C55 O5 H5 109.5 . . ?
C56 O6A H6A 109.5 . . ?
C56 O6B H6B 109.5 . . ?
C1 N1 C5 118.05(19) . . ?
C1 N1 Co1 128.75(15) . . ?
C5 N1 Co1 113.15(14) . . ?
C6 N2 C10 120.03(17) . . ?
C6 N2 Co1 119.19(13) . . ?
C10 N2 Co1 119.71(14) . . ?
C15 N3 C11 118.16(19) . . ?
C15 N3 Co1 128.11(15) . . ?
C11 N3 Co1 113.67(14) . . ?
C28 N4 C32 118.27(18) . . ?
C28 N4 Co1 128.62(14) . . ?
C32 N4 Co1 113.10(13) . . ?
C37 N5 C33 119.32(17) . . ?
C37 N5 Co1 119.60(13) . . ?
C33 N5 Co1 120.89(14) . . ?
C42 N6 C38 118.65(18) . . ?
C42 N6 Co1 129.15(14) . . ?
C38 N6 Co1 112.16(13) . . ?
N1 C1 C2 122.5(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 122.48(19) . . ?
N1 C5 C6 113.77(18) . . ?
C4 C5 C6 123.75(19) . . ?
N2 C6 C7 121.87(18) . . ?
N2 C6 C5 112.59(17) . . ?
C7 C6 C5 125.46(19) . . ?
C6 C7 C8 117.79(19) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
O1 C8 C7 123.86(19) . . ?
O1 C8 C9 115.44(18) . . ?
C7 C8 C9 120.68(18) . . ?
C10 C9 C8 117.81(18) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
N2 C10 C9 121.81(18) . . ?
N2 C10 C11 112.18(17) . . ?
C9 C10 C11 125.92(18) . . ?
N3 C11 C12 122.29(19) . . ?
N3 C11 C10 113.42(18) . . ?
C12 C11 C10 124.28(18) . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 118.9(2) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 122.6(2) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
O1 C16 C17 108.55(19) . . ?
O1 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
O1 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O2 C17 C16 109.8(2) . . ?
O2 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
O2 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 O2 124.8(2) . . ?
C19 C18 C27 120.3(2) . . ?
O2 C18 C27 114.9(2) . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C25 118.8(2) . . ?
C21 C20 C19 121.8(2) . . ?
C25 C20 C19 119.4(2) . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 118.9(2) . . ?
C24 C25 C26 122.7(2) . . ?
C20 C25 C26 118.3(2) . . ?
C27 C26 C25 121.3(2) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C18 120.1(2) . . ?
C26 C27 H27 120.0 . . ?
C18 C27 H27 120.0 . . ?
N4 C28 C29 122.89(19) . . ?
N4 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C30 118.4(2) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C29 C30 C31 119.5(2) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 118.63(19) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
N4 C32 C31 122.21(19) . . ?
N4 C32 C33 113.92(17) . . ?
C31 C32 C33 123.87(18) . . ?
N5 C33 C34 121.96(18) . . ?
N5 C33 C32 113.43(17) . . ?
C34 C33 C32 124.61(18) . . ?
C33 C34 C35 118.48(18) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
O3 C35 C36 123.75(19) . . ?
O3 C35 C34 116.51(18) . . ?
C36 C35 C34 119.74(18) . . ?
C37 C36 C35 118.26(19) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
N5 C37 C36 122.21(18) . . ?
N5 C37 C38 114.09(17) . . ?
C36 C37 C38 123.69(18) . . ?
N6 C38 C39 122.20(18) . . ?
N6 C38 C37 114.48(17) . . ?
C39 C38 C37 123.32(18) . . ?
C40 C39 C38 118.2(2) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 118.5(2) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
N6 C42 C41 122.4(2) . . ?
N6 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
O3 C43 C44 108.92(17) . . ?
O3 C43 H43A 109.9 . . ?
C44 C43 H43A 109.9 . . ?
O3 C43 H43B 109.9 . . ?
C44 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
O4 C44 C43 108.84(17) . . ?
O4 C44 H44A 109.9 . . ?
C43 C44 H44A 109.9 . . ?
O4 C44 H44B 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
O4 C45 C54 125.13(19) . . ?
O4 C45 C46 114.33(19) . . ?
C54 C45 C46 120.5(2) . . ?
C47 C46 C45 119.8(2) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 121.6(2) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C49 C48 C47 122.7(2) . . ?
C49 C48 C53 119.0(2) . . ?
C47 C48 C53 118.2(2) . . ?
C50 C49 C48 120.8(3) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 120.6(2) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 120.9(3) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C54 121.6(2) . . ?
C52 C53 C48 118.9(2) . . ?
C54 C53 C48 119.5(2) . . ?
C45 C54 C53 120.3(2) . . ?
C45 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
O5 C55 H55A 109.5 . . ?
O5 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O5 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O6A C56 H56A 109.5 . . ?
O6A C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O6A C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O6B C56 H56D 109.5 . . ?
O6B C56 H56E 109.5 . . ?
H56D C56 H56E 109.5 . . ?
O6B C56 H56F 109.5 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
F2 B1 F4 110.3(2) . . ?
F2 B1 F3 109.5(2) . . ?
F4 B1 F3 110.4(2) . . ?
F2 B1 F1 108.8(2) . . ?
F4 B1 F1 109.3(2) . . ?
F3 B1 F1 108.6(2) . . ?
F5 B2 F7 109.2(3) . . ?
F5 B2 F8 110.4(2) . . ?
F7 B2 F8 110.1(2) . . ?
F5 B2 F6 110.0(3) . . ?
F7 B2 F6 108.5(2) . . ?
F8 B2 F6 108.6(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
N1 Co1 N2 C6 -7.96(15) . . . . ?
N3 Co1 N2 C6 172.60(16) . . . . ?
N6 Co1 N2 C6 82.04(15) . . . . ?
N4 Co1 N2 C6 -98.22(15) . . . . ?
N1 Co1 N2 C10 -176.12(16) . . . . ?
N3 Co1 N2 C10 4.44(15) . . . . ?
N6 Co1 N2 C10 -86.12(15) . . . . ?
N4 Co1 N2 C10 93.62(15) . . . . ?
C5 N1 C1 C2 1.2(3) . . . . ?
Co1 N1 C1 C2 -176.09(16) . . . . ?
N1 C1 C2 C3 0.3(3) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C1 N1 C5 C4 -1.5(3) . . . . ?
Co1 N1 C5 C4 176.19(16) . . . . ?
C1 N1 C5 C6 178.97(18) . . . . ?
Co1 N1 C5 C6 -3.4(2) . . . . ?
C3 C4 C5 N1 0.3(3) . . . . ?
C3 C4 C5 C6 179.8(2) . . . . ?
C10 N2 C6 C7 -0.7(3) . . . . ?
Co1 N2 C6 C7 -168.84(16) . . . . ?
C10 N2 C6 C5 176.33(17) . . . . ?
Co1 N2 C6 C5 8.2(2) . . . . ?
N1 C5 C6 N2 -2.7(2) . . . . ?
C4 C5 C6 N2 177.81(19) . . . . ?
N1 C5 C6 C7 174.3(2) . . . . ?
C4 C5 C6 C7 -5.3(3) . . . . ?
N2 C6 C7 C8 1.1(3) . . . . ?
C5 C6 C7 C8 -175.56(19) . . . . ?
C16 O1 C8 C7 -15.4(3) . . . . ?
C16 O1 C8 C9 163.2(2) . . . . ?
C6 C7 C8 O1 177.4(2) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
O1 C8 C9 C10 -177.78(19) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C6 N2 C10 C9 0.4(3) . . . . ?
Co1 N2 C10 C9 168.50(16) . . . . ?
C6 N2 C10 C11 -176.28(17) . . . . ?
Co1 N2 C10 C11 -8.2(2) . . . . ?
C8 C9 C10 N2 -0.5(3) . . . . ?
C8 C9 C10 C11 175.70(19) . . . . ?
C15 N3 C11 C12 -1.3(3) . . . . ?
Co1 N3 C11 C12 176.21(16) . . . . ?
C15 N3 C11 C10 177.46(18) . . . . ?
Co1 N3 C11 C10 -5.0(2) . . . . ?
N2 C10 C11 N3 8.3(2) . . . . ?
C9 C10 C11 N3 -168.24(19) . . . . ?
N2 C10 C11 C12 -172.93(19) . . . . ?
C9 C10 C11 C12 10.5(3) . . . . ?
N3 C11 C12 C13 1.1(3) . . . . ?
C10 C11 C12 C13 -177.5(2) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
C11 N3 C15 C14 0.2(3) . . . . ?
Co1 N3 C15 C14 -176.91(16) . . . . ?
C13 C14 C15 N3 1.1(3) . . . . ?
C8 O1 C16 C17 -168.9(2) . . . . ?
C18 O2 C17 C16 -165.39(19) . . . . ?
O1 C16 C17 O2 -82.6(2) . . . . ?
C17 O2 C18 C19 -18.4(3) . . . . ?
C17 O2 C18 C27 161.6(2) . . . . ?
O2 C18 C19 C20 -179.8(2) . . . . ?
C27 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C21 -179.3(2) . . . . ?
C18 C19 C20 C25 0.0(3) . . . . ?
C25 C20 C21 C22 1.0(3) . . . . ?
C19 C20 C21 C22 -179.7(2) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C25 1.0(5) . . . . ?
C23 C24 C25 C20 -0.3(4) . . . . ?
C23 C24 C25 C26 179.6(3) . . . . ?
C21 C20 C25 C24 -0.7(3) . . . . ?
C19 C20 C25 C24 180.0(2) . . . . ?
C21 C20 C25 C26 179.3(2) . . . . ?
C19 C20 C25 C26 0.0(3) . . . . ?
C24 C25 C26 C27 179.8(3) . . . . ?
C20 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 C18 0.5(4) . . . . ?
C19 C18 C27 C26 -0.5(4) . . . . ?
O2 C18 C27 C26 179.6(2) . . . . ?
C32 N4 C28 C29 -1.1(3) . . . . ?
Co1 N4 C28 C29 178.58(15) . . . . ?
N4 C28 C29 C30 1.5(3) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C30 C31 C32 -0.9(3) . . . . ?
C28 N4 C32 C31 -0.3(3) . . . . ?
Co1 N4 C32 C31 179.96(16) . . . . ?
C28 N4 C32 C33 178.65(18) . . . . ?
Co1 N4 C32 C33 -1.1(2) . . . . ?
C30 C31 C32 N4 1.3(3) . . . . ?
C30 C31 C32 C33 -177.56(19) . . . . ?
C37 N5 C33 C34 0.1(3) . . . . ?
Co1 N5 C33 C34 175.03(15) . . . . ?
C37 N5 C33 C32 -179.79(17) . . . . ?
Co1 N5 C33 C32 -4.8(2) . . . . ?
N4 C32 C33 N5 3.6(3) . . . . ?
C31 C32 C33 N5 -177.45(19) . . . . ?
N4 C32 C33 C34 -176.26(19) . . . . ?
C31 C32 C33 C34 2.7(3) . . . . ?
N5 C33 C34 C35 0.9(3) . . . . ?
C32 C33 C34 C35 -179.24(19) . . . . ?
C43 O3 C35 C36 -0.2(3) . . . . ?
C43 O3 C35 C34 179.26(18) . . . . ?
C33 C34 C35 O3 178.65(18) . . . . ?
C33 C34 C35 C36 -1.9(3) . . . . ?
O3 C35 C36 C37 -178.66(19) . . . . ?
C34 C35 C36 C37 1.9(3) . . . . ?
C33 N5 C37 C36 -0.1(3) . . . . ?
Co1 N5 C37 C36 -175.06(15) . . . . ?
C33 N5 C37 C38 179.65(17) . . . . ?
Co1 N5 C37 C38 4.6(2) . . . . ?
C35 C36 C37 N5 -1.0(3) . . . . ?
C35 C36 C37 C38 179.36(19) . . . . ?
C42 N6 C38 C39 1.0(3) . . . . ?
Co1 N6 C38 C39 -176.93(16) . . . . ?
C42 N6 C38 C37 -179.67(18) . . . . ?
Co1 N6 C38 C37 2.4(2) . . . . ?
N5 C37 C38 N6 -4.5(3) . . . . ?
C36 C37 C38 N6 175.20(19) . . . . ?
N5 C37 C38 C39 174.84(19) . . . . ?
C36 C37 C38 C39 -5.5(3) . . . . ?
N6 C38 C39 C40 -0.5(3) . . . . ?
C37 C38 C39 C40 -179.8(2) . . . . ?
C38 C39 C40 C41 -0.3(3) . . . . ?
C39 C40 C41 C42 0.5(4) . . . . ?
C38 N6 C42 C41 -0.7(3) . . . . ?
Co1 N6 C42 C41 176.77(16) . . . . ?
C40 C41 C42 N6 0.0(3) . . . . ?
C35 O3 C43 C44 -179.34(17) . . . . ?
C45 O4 C44 C43 178.61(17) . . . . ?
O3 C43 C44 O4 -79.0(2) . . . . ?
C44 O4 C45 C54 1.5(3) . . . . ?
C44 O4 C45 C46 -178.54(19) . . . . ?
O4 C45 C46 C47 178.9(2) . . . . ?
C54 C45 C46 C47 -1.2(4) . . . . ?
C45 C46 C47 C48 -1.2(4) . . . . ?
C46 C47 C48 C49 -175.2(2) . . . . ?
C46 C47 C48 C53 1.9(4) . . . . ?
C47 C48 C49 C50 176.2(3) . . . . ?
C53 C48 C49 C50 -1.0(4) . . . . ?
C48 C49 C50 C51 1.1(4) . . . . ?
C49 C50 C51 C52 0.0(4) . . . . ?
C50 C51 C52 C53 -1.4(4) . . . . ?
C51 C52 C53 C54 -175.7(2) . . . . ?
C51 C52 C53 C48 1.5(4) . . . . ?
C49 C48 C53 C52 -0.3(3) . . . . ?
C47 C48 C53 C52 -177.6(2) . . . . ?
C49 C48 C53 C54 176.9(2) . . . . ?
C47 C48 C53 C54 -0.4(3) . . . . ?
O4 C45 C54 C53 -177.3(2) . . . . ?
C46 C45 C54 C53 2.8(3) . . . . ?
C52 C53 C54 C45 175.2(2) . . . . ?
C48 C53 C54 C45 -1.9(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Complex3
_database_code_depnum_ccdc_archive 'CCDC 1589732'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C60.5 H48 B2 Co F8 N6 O2.5'
_chemical_formula_moiety         'C60.5 H48 B2 Co F8 N6 O2.5'
_chemical_formula_weight         1131.62
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   21.7754(17)
_cell_length_b                   12.0778(8)
_cell_length_c                   20.9907(19)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.132(9)
_cell_angle_gamma                90.0000
_cell_volume                     5183.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10888
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      30.17
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328.00
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            56649
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_theta_max         30.826
_diffrn_reflns_theta_min         1.958
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             15552
_reflns_number_gt                11162
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1600
_refine_ls_wR_factor_gt          0.1354
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15552
_refine_ls_number_parameters     736
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0925P)²+4.4891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.76275(2) 0.50813(2) 0.70505(2) 0.01838(7) Uani 1 1 d . . . . .
F1 F 0.93541(6) 0.70405(12) 1.08819(7) 0.0354(3) Uani 1 1 d . . . . .
F2 F 0.87610(8) 0.60890(17) 1.13861(8) 0.0577(5) Uani 1 1 d . . . . .
F3 F 0.82662(7) 0.73654(14) 1.05778(8) 0.0463(4) Uani 1 1 d . . . . .
F4 F 0.86174(9) 0.57598(14) 1.02823(9) 0.0560(5) Uani 1 1 d . . . . .
F5 F 0.58022(9) 0.10762(16) 0.84477(10) 0.0608(5) Uani 1 1 d . . . . .
F6 F 0.60270(8) -0.07623(14) 0.86622(8) 0.0497(4) Uani 1 1 d . . . . .
F7 F 0.67438(7) 0.03484(13) 0.83952(8) 0.0396(3) Uani 1 1 d . . . . .
F8 F 0.57778(11) -0.00882(18) 0.75947(9) 0.0679(6) Uani 1 1 d . . . . .
O1 O 0.9184(2) 0.5236(3) 0.93900(19) 0.0434(9) Uani 0.5 1 d . . P A -1
H1A H 0.8986 0.5445 0.9649 0.052 Uiso 0.5 1 calc R U P A -1
C59 C 0.9842(3) 0.5061(5) 0.9768(3) 0.0463(13) Uani 0.5 1 d . . P A -1
H59A H 1.0010 0.5687 1.0075 0.056 Uiso 0.5 1 calc R U P A -1
H59B H 1.0092 0.4993 0.9460 0.056 Uiso 0.5 1 calc R U P A -1
H59C H 0.9887 0.4379 1.0033 0.056 Uiso 0.5 1 calc R U P A -1
O2 O 0.44490(11) 0.3204(2) 0.30559(12) 0.0606(6) Uani 1 1 d . . . . .
H2A H 0.4857 0.3237 0.3244 0.073 Uiso 1 1 calc R U . . .
O3 O 0.81796(9) 0.08411(15) 0.66395(9) 0.0384(4) Uani 1 1 d . . . . .
H3A H 0.8362 0.0316 0.6512 0.046 Uiso 1 1 calc R U . . .
N1 N 0.75446(8) 0.62079(14) 0.77148(8) 0.0211(3) Uani 1 1 d . . . . .
N2 N 0.72109(8) 0.62066(13) 0.64412(8) 0.0190(3) Uani 1 1 d . . . . .
N3 N 0.75742(8) 0.43243(14) 0.61906(8) 0.0216(3) Uani 1 1 d . . . . .
N4 N 0.67749(8) 0.42116(14) 0.70503(8) 0.0220(3) Uani 1 1 d . . . . .
N5 N 0.80174(7) 0.38792(13) 0.76641(8) 0.0181(3) Uani 1 1 d . . . . .
N6 N 0.86432(8) 0.54279(14) 0.72977(8) 0.0205(3) Uani 1 1 d . . . . .
C1 C 0.77597(10) 0.61422(18) 0.83967(10) 0.0258(4) Uani 1 1 d . . . . .
H1 H 0.7974 0.5484 0.8606 0.031 Uiso 1 1 calc R U . . .
C2 C 0.76831(11) 0.6989(2) 0.88071(11) 0.0301(4) Uani 1 1 d . . . . .
H2 H 0.7846 0.6913 0.9287 0.036 Uiso 1 1 calc R U . . .
C3 C 0.73653(12) 0.7949(2) 0.85072(11) 0.0320(5) Uani 1 1 d . . . . .
H3 H 0.7309 0.8544 0.8778 0.038 Uiso 1 1 calc R U . . .
C4 C 0.71295(11) 0.80279(19) 0.78016(11) 0.0287(4) Uani 1 1 d . . . . .
H4 H 0.6903 0.8673 0.7584 0.034 Uiso 1 1 calc R U . . .
C5 C 0.72294(9) 0.71540(17) 0.74216(10) 0.0217(4) Uani 1 1 d . . . . .
C6 C 0.70067(9) 0.71271(16) 0.66738(9) 0.0201(3) Uani 1 1 d . . . . .
C7 C 0.66114(10) 0.78969(17) 0.62240(10) 0.0234(4) Uani 1 1 d . . . . .
H7 H 0.6463 0.8539 0.6389 0.028 Uiso 1 1 calc R U . . .
C8 C 0.64353(9) 0.77140(17) 0.55264(10) 0.0221(4) Uani 1 1 d . . . . .
C9 C 0.66616(9) 0.67673(17) 0.52953(10) 0.0224(4) Uani 1 1 d . . . . .
H9 H 0.6555 0.6637 0.4823 0.027 Uiso 1 1 calc R U . . .
C10 C 0.70445(9) 0.60202(16) 0.57679(9) 0.0204(4) Uani 1 1 d . . . . .
C11 C 0.72737(10) 0.49379(16) 0.56232(10) 0.0223(4) Uani 1 1 d . . . . .
C12 C 0.71737(12) 0.45405(19) 0.49785(11) 0.0293(4) Uani 1 1 d . . . . .
H12 H 0.6975 0.4993 0.4592 0.035 Uiso 1 1 calc R U . . .
C13 C 0.73682(13) 0.3470(2) 0.49056(12) 0.0349(5) Uani 1 1 d . . . . .
H13 H 0.7303 0.3175 0.4467 0.042 Uiso 1 1 calc R U . . .
C14 C 0.76596(12) 0.28360(19) 0.54799(12) 0.0332(5) Uani 1 1 d . . . . .
H14 H 0.7786 0.2094 0.5440 0.040 Uiso 1 1 calc R U . . .
C15 C 0.77647(10) 0.32932(17) 0.61117(11) 0.0267(4) Uani 1 1 d . . . . .
H15 H 0.7979 0.2862 0.6504 0.032 Uiso 1 1 calc R U . . .
C16 C 0.59764(10) 0.84679(17) 0.50180(10) 0.0249(4) Uani 1 1 d . . . . .
C17 C 0.52998(10) 0.83180(19) 0.48594(10) 0.0280(4) Uani 1 1 d . . . . .
C18 C 0.50312(11) 0.7504(2) 0.51808(12) 0.0349(5) Uani 1 1 d . . . . .
H18 H 0.5316 0.7036 0.5517 0.042 Uiso 1 1 calc R U . . .
C19 C 0.43711(12) 0.7389(2) 0.50125(14) 0.0418(6) Uani 1 1 d . . . . .
H19 H 0.4202 0.6847 0.5235 0.050 Uiso 1 1 calc R U . . .
C20 C 0.39365(13) 0.8070(3) 0.45083(13) 0.0445(6) Uani 1 1 d . . . . .
H20 H 0.3478 0.7981 0.4394 0.053 Uiso 1 1 calc R U . . .
C21 C 0.41705(12) 0.8847(2) 0.41879(12) 0.0419(6) Uani 1 1 d . . . . .
H21 H 0.3871 0.9293 0.3848 0.050 Uiso 1 1 calc R U . . .
C22 C 0.48585(11) 0.9015(2) 0.43481(11) 0.0323(5) Uani 1 1 d . . . . .
C23 C 0.51046(13) 0.9813(2) 0.40263(11) 0.0359(5) Uani 1 1 d . . . . .
H23 H 0.4808 1.0263 0.3688 0.043 Uiso 1 1 calc R U . . .
C24 C 0.57720(13) 0.99725(19) 0.41843(10) 0.0333(5) Uani 1 1 d . . . . .
C25 C 0.60266(15) 1.0800(2) 0.38578(12) 0.0418(6) Uani 1 1 d . . . . .
H25 H 0.5734 1.1257 0.3520 0.050 Uiso 1 1 calc R U . . .
C26 C 0.66781(16) 1.0942(2) 0.40221(13) 0.0447(6) Uani 1 1 d . . . . .
H26 H 0.6838 1.1501 0.3802 0.054 Uiso 1 1 calc R U . . .
C27 C 0.71279(14) 1.0260(2) 0.45234(12) 0.0378(5) Uani 1 1 d . . . . .
H27 H 0.7585 1.0368 0.4634 0.045 Uiso 1 1 calc R U . . .
C28 C 0.69078(12) 0.94524(19) 0.48459(11) 0.0305(5) Uani 1 1 d . . . . .
H28 H 0.7213 0.9001 0.5177 0.037 Uiso 1 1 calc R U . . .
C29 C 0.62240(11) 0.92802(18) 0.46904(10) 0.0270(4) Uani 1 1 d . . . . .
C30 C 0.61434(10) 0.44436(19) 0.67112(11) 0.0291(4) Uani 1 1 d . . . . .
H30 H 0.6037 0.5104 0.6450 0.035 Uiso 1 1 calc R U . . .
C31 C 0.56398(10) 0.3753(2) 0.67285(12) 0.0329(5) Uani 1 1 d . . . . .
H31 H 0.5197 0.3943 0.6488 0.039 Uiso 1 1 calc R U . . .
C32 C 0.57920(10) 0.2794(2) 0.70977(12) 0.0323(5) Uani 1 1 d . . . . .
H32 H 0.5455 0.2305 0.7111 0.039 Uiso 1 1 calc R U . . .
C33 C 0.64442(10) 0.25428(18) 0.74538(10) 0.0257(4) Uani 1 1 d . . . . .
H33 H 0.6559 0.1883 0.7714 0.031 Uiso 1 1 calc R U . . .
C34 C 0.69230(9) 0.32741(16) 0.74210(9) 0.0198(3) Uani 1 1 d . . . . .
C35 C 0.76290(9) 0.31066(16) 0.77951(9) 0.0189(3) Uani 1 1 d . . . . .
C36 C 0.78924(9) 0.22494(16) 0.82519(9) 0.0199(3) Uani 1 1 d . . . . .
H36 H 0.7614 0.1703 0.8333 0.024 Uiso 1 1 calc R U . . .
C37 C 0.85687(9) 0.21976(16) 0.85896(9) 0.0192(3) Uani 1 1 d . . . . .
C38 C 0.89636(9) 0.29861(16) 0.84355(9) 0.0206(4) Uani 1 1 d . . . . .
H38 H 0.9425 0.2960 0.8649 0.025 Uiso 1 1 calc R U . . .
C39 C 0.86743(9) 0.38149(15) 0.79643(9) 0.0183(3) Uani 1 1 d . . . . .
C40 C 0.90315(9) 0.46868(16) 0.77396(9) 0.0185(3) Uani 1 1 d . . . . .
C41 C 0.97072(9) 0.47388(17) 0.79417(10) 0.0221(4) Uani 1 1 d . . . . .
H41 H 0.9971 0.4210 0.8251 0.027 Uiso 1 1 calc R U . . .
C42 C 0.99931(10) 0.55785(18) 0.76846(10) 0.0252(4) Uani 1 1 d . . . . .
H42 H 1.0455 0.5630 0.7815 0.030 Uiso 1 1 calc R U . . .
C43 C 0.95937(11) 0.63369(17) 0.72361(10) 0.0262(4) Uani 1 1 d . . . . .
H43 H 0.9778 0.6918 0.7056 0.031 Uiso 1 1 calc R U . . .
C44 C 0.89218(10) 0.62358(17) 0.70545(10) 0.0243(4) Uani 1 1 d . . . . .
H44 H 0.8649 0.6757 0.6747 0.029 Uiso 1 1 calc R U . . .
C45 C 0.88401(9) 0.13318(16) 0.91239(10) 0.0201(3) Uani 1 1 d . . . . .
C46 C 0.89972(9) 0.16257(16) 0.98144(10) 0.0212(4) Uani 1 1 d . . . . .
C47 C 0.89718(10) 0.27376(17) 1.00332(10) 0.0256(4) Uani 1 1 d . . . . .
H47 H 0.8840 0.3313 0.9706 0.031 Uiso 1 1 calc R U . . .
C48 C 0.91339(12) 0.29902(19) 1.07084(11) 0.0316(5) Uani 1 1 d . . . . .
H48 H 0.9128 0.3740 1.0843 0.038 Uiso 1 1 calc R U . . .
C49 C 0.93101(12) 0.2142(2) 1.12074(11) 0.0329(5) Uani 1 1 d . . . . .
H49 H 0.9413 0.2325 1.1673 0.039 Uiso 1 1 calc R U . . .
C50 C 0.93320(11) 0.10722(19) 1.10213(10) 0.0289(4) Uani 1 1 d . . . . .
H50 H 0.9447 0.0511 1.1359 0.035 Uiso 1 1 calc R U . . .
C51 C 0.91854(9) 0.07719(17) 1.03237(10) 0.0227(4) Uani 1 1 d . . . . .
C52 C 0.92267(10) -0.03231(18) 1.01327(11) 0.0249(4) Uani 1 1 d . . . . .
H52 H 0.9341 -0.0885 1.0470 0.030 Uiso 1 1 calc R U . . .
C53 C 0.91026(9) -0.06109(17) 0.94539(10) 0.0228(4) Uani 1 1 d . . . . .
C54 C 0.91775(10) -0.17245(18) 0.92627(12) 0.0279(4) Uani 1 1 d . . . . .
H54 H 0.9308 -0.2284 0.9601 0.033 Uiso 1 1 calc R U . . .
C55 C 0.90649(11) -0.19936(19) 0.86031(13) 0.0321(5) Uani 1 1 d . . . . .
H55 H 0.9116 -0.2738 0.8484 0.038 Uiso 1 1 calc R U . . .
C56 C 0.88708(11) -0.11665(19) 0.80896(12) 0.0312(5) Uani 1 1 d . . . . .
H56 H 0.8797 -0.1363 0.7631 0.037 Uiso 1 1 calc R U . . .
C57 C 0.87897(10) -0.00924(17) 0.82492(11) 0.0260(4) Uani 1 1 d . . . . .
H57 H 0.8657 0.0448 0.7899 0.031 Uiso 1 1 calc R U . . .
C58 C 0.89026(9) 0.02312(16) 0.89377(10) 0.0211(4) Uani 1 1 d . . . . .
C60 C 0.42752(14) 0.3496(3) 0.23538(16) 0.0505(7) Uani 1 1 d . . . . .
H60A H 0.4586 0.4045 0.2301 0.061 Uiso 1 1 calc R U . . .
H60B H 0.3833 0.3808 0.2191 0.061 Uiso 1 1 calc R U . . .
H60C H 0.4288 0.2833 0.2089 0.061 Uiso 1 1 calc R U . . .
C61 C 0.75690(12) 0.0486(2) 0.66570(13) 0.0405(6) Uani 1 1 d . . . . .
H61A H 0.7630 -0.0175 0.6943 0.049 Uiso 1 1 calc R U . . .
H61B H 0.7279 0.0310 0.6196 0.049 Uiso 1 1 calc R U . . .
H61C H 0.7373 0.1077 0.6844 0.049 Uiso 1 1 calc R U . . .
B1 B 0.87458(12) 0.6571(2) 1.07727(12) 0.0290(5) Uani 1 1 d . . . . .
B2 B 0.60757(14) 0.0135(3) 0.82705(14) 0.0380(6) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 1.8727(16) . ?
Co1 N5 1.9326(16) . ?
Co1 N3 1.9908(17) . ?
Co1 N1 2.0004(17) . ?
Co1 N6 2.1323(17) . ?
Co1 N4 2.1328(17) . ?
F1 B1 1.385(3) . ?
F2 B1 1.403(3) . ?
F3 B1 1.372(3) . ?
F4 B1 1.379(3) . ?
F5 B2 1.392(4) . ?
F6 B2 1.386(3) . ?
F7 B2 1.411(3) . ?
F8 B2 1.368(3) . ?
O1 C59 1.395(7) . ?
O1 H1A 0.8400 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O2 C60 1.434(4) . ?
O2 H2A 0.8400 . ?
O3 C61 1.409(3) . ?
O3 H3A 0.8400 . ?
N1 C1 1.347(2) . ?
N1 C5 1.366(2) . ?
N2 C6 1.350(2) . ?
N2 C10 1.352(2) . ?
N3 C15 1.341(3) . ?
N3 C11 1.364(2) . ?
N4 C30 1.343(2) . ?
N4 C34 1.349(2) . ?
N5 C35 1.350(2) . ?
N5 C39 1.352(2) . ?
N6 C44 1.339(3) . ?
N6 C40 1.355(2) . ?
C1 C2 1.384(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.475(3) . ?
C6 C7 1.392(3) . ?
C7 C8 1.398(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(3) . ?
C8 C16 1.494(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.468(3) . ?
C11 C12 1.381(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.406(3) . ?
C16 C29 1.408(3) . ?
C17 C18 1.426(3) . ?
C17 C22 1.440(3) . ?
C18 C19 1.364(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.415(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.352(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.433(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.428(4) . ?
C24 C29 1.441(3) . ?
C25 C26 1.351(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.427(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.364(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.426(3) . ?
C28 H28 0.9500 . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.480(3) . ?
C35 C36 1.393(3) . ?
C36 C37 1.399(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(3) . ?
C37 C45 1.498(3) . ?
C38 C39 1.396(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.480(3) . ?
C40 C41 1.385(3) . ?
C41 C42 1.392(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C58 1.405(3) . ?
C45 C46 1.415(3) . ?
C46 C47 1.427(3) . ?
C46 C51 1.440(3) . ?
C47 C48 1.372(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.420(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.356(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.434(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(3) . ?
C52 C53 1.400(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.429(3) . ?
C53 C58 1.440(3) . ?
C54 C55 1.360(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.423(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.366(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.434(3) . ?
C57 H57 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
N2 Co1 N5 177.17(7) . . ?
N2 Co1 N3 81.42(7) . . ?
N5 Co1 N3 97.72(7) . . ?
N2 Co1 N1 81.01(7) . . ?
N5 Co1 N1 99.83(7) . . ?
N3 Co1 N1 162.42(7) . . ?
N2 Co1 N6 103.99(7) . . ?
N5 Co1 N6 78.71(6) . . ?
N3 Co1 N6 92.44(7) . . ?
N1 Co1 N6 91.81(7) . . ?
N2 Co1 N4 98.07(7) . . ?
N5 Co1 N4 79.22(6) . . ?
N3 Co1 N4 89.69(7) . . ?
N1 Co1 N4 92.74(7) . . ?
N6 Co1 N4 157.91(6) . . ?
C59 O1 H1A 109.5 . . ?
O1 C59 H59A 109.5 . . ?
O1 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O1 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 O2 H2A 109.5 . . ?
C61 O3 H3A 109.5 . . ?
C1 N1 C5 117.73(18) . . ?
C1 N1 Co1 128.25(14) . . ?
C5 N1 Co1 114.02(13) . . ?
C6 N2 C10 120.82(16) . . ?
C6 N2 Co1 119.55(13) . . ?
C10 N2 Co1 119.06(13) . . ?
C15 N3 C11 118.22(17) . . ?
C15 N3 Co1 127.92(14) . . ?
C11 N3 Co1 113.77(13) . . ?
C30 N4 C34 118.62(18) . . ?
C30 N4 Co1 129.05(15) . . ?
C34 N4 Co1 112.22(12) . . ?
C35 N5 C39 120.12(16) . . ?
C35 N5 Co1 119.52(12) . . ?
C39 N5 Co1 120.36(12) . . ?
C44 N6 C40 118.97(17) . . ?
C44 N6 Co1 128.19(14) . . ?
C40 N6 Co1 112.80(12) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.95(19) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 118.9(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 122.18(18) . . ?
N1 C5 C6 113.03(17) . . ?
C4 C5 C6 124.79(18) . . ?
N2 C6 C7 120.58(17) . . ?
N2 C6 C5 112.00(16) . . ?
C7 C6 C5 127.37(18) . . ?
C6 C7 C8 119.18(18) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 119.41(17) . . ?
C9 C8 C16 118.69(17) . . ?
C7 C8 C16 121.79(18) . . ?
C10 C9 C8 118.77(17) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 121.21(17) . . ?
N2 C10 C11 112.14(16) . . ?
C9 C10 C11 126.50(17) . . ?
N3 C11 C12 122.25(19) . . ?
N3 C11 C10 113.48(17) . . ?
C12 C11 C10 124.21(19) . . ?
C11 C12 C13 118.8(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N3 C15 C14 122.3(2) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C17 C16 C29 121.36(19) . . ?
C17 C16 C8 118.65(19) . . ?
C29 C16 C8 119.95(18) . . ?
C16 C17 C18 122.92(19) . . ?
C16 C17 C22 118.5(2) . . ?
C18 C17 C22 118.6(2) . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 121.6(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 122.2(2) . . ?
C23 C22 C17 119.9(2) . . ?
C21 C22 C17 117.9(2) . . ?
C22 C23 C24 121.9(2) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 122.0(2) . . ?
C23 C24 C29 119.3(2) . . ?
C25 C24 C29 118.7(2) . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.5(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C16 C29 C28 122.37(19) . . ?
C16 C29 C24 119.0(2) . . ?
C28 C29 C24 118.6(2) . . ?
N4 C30 C31 122.3(2) . . ?
N4 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C32 C31 C30 118.9(2) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 119.5(2) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 118.7(2) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
N4 C34 C33 121.94(18) . . ?
N4 C34 C35 114.80(16) . . ?
C33 C34 C35 123.25(18) . . ?
N5 C35 C36 121.02(16) . . ?
N5 C35 C34 114.00(16) . . ?
C36 C35 C34 124.97(17) . . ?
C35 C36 C37 119.62(17) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 118.55(17) . . ?
C38 C37 C45 122.32(16) . . ?
C36 C37 C45 119.07(17) . . ?
C37 C38 C39 119.36(17) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
N5 C39 C38 121.23(16) . . ?
N5 C39 C40 113.48(16) . . ?
C38 C39 C40 125.29(16) . . ?
N6 C40 C41 121.76(17) . . ?
N6 C40 C39 114.56(16) . . ?
C41 C40 C39 123.65(17) . . ?
C40 C41 C42 118.93(18) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C43 C42 C41 119.03(19) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 C42 119.06(18) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
N6 C44 C43 122.25(19) . . ?
N6 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C58 C45 C46 120.65(17) . . ?
C58 C45 C37 120.20(17) . . ?
C46 C45 C37 119.06(17) . . ?
C45 C46 C47 122.91(17) . . ?
C45 C46 C51 119.19(18) . . ?
C47 C46 C51 117.89(18) . . ?
C48 C47 C46 121.15(19) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C47 C48 C49 120.6(2) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 C48 120.2(2) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 121.19(19) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C52 C51 C50 121.34(18) . . ?
C52 C51 C46 119.73(18) . . ?
C50 C51 C46 118.92(19) . . ?
C51 C52 C53 121.31(18) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C54 121.26(19) . . ?
C52 C53 C58 119.54(19) . . ?
C54 C53 C58 119.20(19) . . ?
C55 C54 C53 120.9(2) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 120.4(2) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C57 C56 C55 120.7(2) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 120.93(19) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C45 C58 C57 122.59(18) . . ?
C45 C58 C53 119.47(18) . . ?
C57 C58 C53 117.92(18) . . ?
O2 C60 H60A 109.5 . . ?
O2 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O2 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O3 C61 H61A 109.5 . . ?
O3 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O3 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
F3 B1 F4 109.65(18) . . ?
F3 B1 F1 110.5(2) . . ?
F4 B1 F1 110.5(2) . . ?
F3 B1 F2 109.8(2) . . ?
F4 B1 F2 108.9(2) . . ?
F1 B1 F2 107.38(18) . . ?
F8 B2 F6 110.8(2) . . ?
F8 B2 F5 110.1(2) . . ?
F6 B2 F5 110.7(2) . . ?
F8 B2 F7 108.6(2) . . ?
F6 B2 F7 108.5(2) . . ?
F5 B2 F7 108.1(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
N3 Co1 N2 C6 174.56(15) . . . . ?
N1 Co1 N2 C6 -5.41(14) . . . . ?
N6 Co1 N2 C6 -95.04(15) . . . . ?
N4 Co1 N2 C6 86.11(15) . . . . ?
N3 Co1 N2 C10 3.13(14) . . . . ?
N1 Co1 N2 C10 -176.84(15) . . . . ?
N6 Co1 N2 C10 93.52(15) . . . . ?
N4 Co1 N2 C10 -85.32(15) . . . . ?
C5 N1 C1 C2 -0.9(3) . . . . ?
Co1 N1 C1 C2 178.86(16) . . . . ?
N1 C1 C2 C3 0.6(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C1 N1 C5 C4 0.1(3) . . . . ?
Co1 N1 C5 C4 -179.67(17) . . . . ?
C1 N1 C5 C6 -179.09(17) . . . . ?
Co1 N1 C5 C6 1.1(2) . . . . ?
C3 C4 C5 N1 0.9(3) . . . . ?
C3 C4 C5 C6 180.0(2) . . . . ?
C10 N2 C6 C7 1.0(3) . . . . ?
Co1 N2 C6 C7 -170.29(15) . . . . ?
C10 N2 C6 C5 178.62(17) . . . . ?
Co1 N2 C6 C5 7.3(2) . . . . ?
N1 C5 C6 N2 -5.1(2) . . . . ?
C4 C5 C6 N2 175.67(19) . . . . ?
N1 C5 C6 C7 172.29(19) . . . . ?
C4 C5 C6 C7 -6.9(3) . . . . ?
N2 C6 C7 C8 -0.9(3) . . . . ?
C5 C6 C7 C8 -178.17(19) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C6 C7 C8 C16 175.83(19) . . . . ?
C7 C8 C9 C10 1.4(3) . . . . ?
C16 C8 C9 C10 -174.80(19) . . . . ?
C6 N2 C10 C9 0.2(3) . . . . ?
Co1 N2 C10 C9 171.53(15) . . . . ?
C6 N2 C10 C11 -175.70(17) . . . . ?
Co1 N2 C10 C11 -4.4(2) . . . . ?
C8 C9 C10 N2 -1.4(3) . . . . ?
C8 C9 C10 C11 173.86(19) . . . . ?
C15 N3 C11 C12 -1.4(3) . . . . ?
Co1 N3 C11 C12 -178.08(17) . . . . ?
C15 N3 C11 C10 175.81(17) . . . . ?
Co1 N3 C11 C10 -0.9(2) . . . . ?
N2 C10 C11 N3 3.2(2) . . . . ?
C9 C10 C11 N3 -172.40(19) . . . . ?
N2 C10 C11 C12 -179.6(2) . . . . ?
C9 C10 C11 C12 4.7(3) . . . . ?
N3 C11 C12 C13 1.9(3) . . . . ?
C10 C11 C12 C13 -174.9(2) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C15 -1.6(4) . . . . ?
C11 N3 C15 C14 -0.8(3) . . . . ?
Co1 N3 C15 C14 175.41(17) . . . . ?
C13 C14 C15 N3 2.3(4) . . . . ?
C9 C8 C16 C17 93.6(2) . . . . ?
C7 C8 C16 C17 -82.5(3) . . . . ?
C9 C8 C16 C29 -84.0(3) . . . . ?
C7 C8 C16 C29 99.8(2) . . . . ?
C29 C16 C17 C18 -180.0(2) . . . . ?
C8 C16 C17 C18 2.4(3) . . . . ?
C29 C16 C17 C22 0.2(3) . . . . ?
C8 C16 C17 C22 -177.39(18) . . . . ?
C16 C17 C18 C19 179.9(2) . . . . ?
C22 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C23 -179.6(2) . . . . ?
C20 C21 C22 C17 0.7(4) . . . . ?
C16 C17 C22 C23 -0.1(3) . . . . ?
C18 C17 C22 C23 -180.0(2) . . . . ?
C16 C17 C22 C21 179.5(2) . . . . ?
C18 C17 C22 C21 -0.3(3) . . . . ?
C21 C22 C23 C24 179.9(2) . . . . ?
C17 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C25 -179.4(2) . . . . ?
C22 C23 C24 C29 0.9(3) . . . . ?
C23 C24 C25 C26 179.8(2) . . . . ?
C29 C24 C25 C26 -0.6(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C17 C16 C29 C28 179.6(2) . . . . ?
C8 C16 C29 C28 -2.8(3) . . . . ?
C17 C16 C29 C24 0.2(3) . . . . ?
C8 C16 C29 C24 177.81(19) . . . . ?
C27 C28 C29 C16 -179.1(2) . . . . ?
C27 C28 C29 C24 0.3(3) . . . . ?
C23 C24 C29 C16 -0.8(3) . . . . ?
C25 C24 C29 C16 179.5(2) . . . . ?
C23 C24 C29 C28 179.8(2) . . . . ?
C25 C24 C29 C28 0.2(3) . . . . ?
C34 N4 C30 C31 -0.1(3) . . . . ?
Co1 N4 C30 C31 175.67(16) . . . . ?
N4 C30 C31 C32 -0.8(4) . . . . ?
C30 C31 C32 C33 1.0(3) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C30 N4 C34 C33 0.8(3) . . . . ?
Co1 N4 C34 C33 -175.62(15) . . . . ?
C30 N4 C34 C35 -178.03(18) . . . . ?
Co1 N4 C34 C35 5.5(2) . . . . ?
C32 C33 C34 N4 -0.6(3) . . . . ?
C32 C33 C34 C35 178.11(19) . . . . ?
C39 N5 C35 C36 1.7(3) . . . . ?
Co1 N5 C35 C36 -177.88(14) . . . . ?
C39 N5 C35 C34 -178.95(16) . . . . ?
Co1 N5 C35 C34 1.5(2) . . . . ?
N4 C34 C35 N5 -4.8(2) . . . . ?
C33 C34 C35 N5 176.36(18) . . . . ?
N4 C34 C35 C36 174.53(18) . . . . ?
C33 C34 C35 C36 -4.3(3) . . . . ?
N5 C35 C36 C37 1.1(3) . . . . ?
C34 C35 C36 C37 -178.16(18) . . . . ?
C35 C36 C37 C38 -2.7(3) . . . . ?
C35 C36 C37 C45 174.65(17) . . . . ?
C36 C37 C38 C39 1.5(3) . . . . ?
C45 C37 C38 C39 -175.72(18) . . . . ?
C35 N5 C39 C38 -2.9(3) . . . . ?
Co1 N5 C39 C38 176.66(14) . . . . ?
C35 N5 C39 C40 176.84(16) . . . . ?
Co1 N5 C39 C40 -3.6(2) . . . . ?
C37 C38 C39 N5 1.3(3) . . . . ?
C37 C38 C39 C40 -178.45(18) . . . . ?
C44 N6 C40 C41 -0.5(3) . . . . ?
Co1 N6 C40 C41 177.19(15) . . . . ?
C44 N6 C40 C39 -178.65(17) . . . . ?
Co1 N6 C40 C39 -1.0(2) . . . . ?
N5 C39 C40 N6 2.8(2) . . . . ?
C38 C39 C40 N6 -177.45(18) . . . . ?
N5 C39 C40 C41 -175.30(18) . . . . ?
C38 C39 C40 C41 4.4(3) . . . . ?
N6 C40 C41 C42 0.2(3) . . . . ?
C39 C40 C41 C42 178.24(18) . . . . ?
C40 C41 C42 C43 0.1(3) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C40 N6 C44 C43 0.4(3) . . . . ?
Co1 N6 C44 C43 -176.91(15) . . . . ?
C42 C43 C44 N6 0.0(3) . . . . ?
C38 C37 C45 C58 -104.8(2) . . . . ?
C36 C37 C45 C58 78.0(2) . . . . ?
C38 C37 C45 C46 78.7(2) . . . . ?
C36 C37 C45 C46 -98.5(2) . . . . ?
C58 C45 C46 C47 176.98(18) . . . . ?
C37 C45 C46 C47 -6.5(3) . . . . ?
C58 C45 C46 C51 -3.7(3) . . . . ?
C37 C45 C46 C51 172.81(17) . . . . ?
C45 C46 C47 C48 -179.4(2) . . . . ?
C51 C46 C47 C48 1.3(3) . . . . ?
C46 C47 C48 C49 -2.2(3) . . . . ?
C47 C48 C49 C50 1.3(4) . . . . ?
C48 C49 C50 C51 0.6(4) . . . . ?
C49 C50 C51 C52 178.0(2) . . . . ?
C49 C50 C51 C46 -1.5(3) . . . . ?
C45 C46 C51 C52 1.7(3) . . . . ?
C47 C46 C51 C52 -178.95(18) . . . . ?
C45 C46 C51 C50 -178.83(18) . . . . ?
C47 C46 C51 C50 0.5(3) . . . . ?
C50 C51 C52 C53 -178.05(19) . . . . ?
C46 C51 C52 C53 1.4(3) . . . . ?
C51 C52 C53 C54 176.77(19) . . . . ?
C51 C52 C53 C58 -2.5(3) . . . . ?
C52 C53 C54 C55 -179.1(2) . . . . ?
C58 C53 C54 C55 0.2(3) . . . . ?
C53 C54 C55 C56 0.1(3) . . . . ?
C54 C55 C56 C57 -0.5(3) . . . . ?
C55 C56 C57 C58 0.5(3) . . . . ?
C46 C45 C58 C57 -175.89(18) . . . . ?
C37 C45 C58 C57 7.7(3) . . . . ?
C46 C45 C58 C53 2.6(3) . . . . ?
C37 C45 C58 C53 -173.86(17) . . . . ?
C56 C57 C58 C45 178.4(2) . . . . ?
C56 C57 C58 C53 -0.1(3) . . . . ?
C52 C53 C58 C45 0.5(3) . . . . ?
C54 C53 C58 C45 -178.80(18) . . . . ?
C52 C53 C58 C57 179.06(18) . . . . ?
C54 C53 C58 C57 -0.2(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 1589734'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C52 H36 B2 Cl6 Co F8 N6'
_chemical_formula_moiety         'C52 H36 B2 Cl6 Co F8 N6'
_chemical_formula_weight         1190.16
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.6675(7)
_cell_length_b                   13.1102(5)
_cell_length_c                   20.7558(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.0428(13)
_cell_angle_gamma                90.0000
_cell_volume                     5067.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51330
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.53
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2404.00
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_T_max  0.943

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            68063
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.044
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11570
_reflns_number_gt                8383
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1688
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11570
_refine_ls_number_parameters     676
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+28.1775P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.25965(3) 0.22983(5) 0.58203(3) 0.01865(14) Uani 1 1 d . . . . .
Cl1 Cl 0.00951(9) 0.23972(17) 0.31916(8) 0.0643(6) Uani 1 1 d . . . . .
Cl2 Cl 0.06708(9) 0.42978(14) 0.37332(8) 0.0501(4) Uani 1 1 d . . . . .
Cl3 Cl 0.16119(8) 0.27949(12) 0.32198(8) 0.0452(4) Uani 1 1 d . . . . .
Cl4 Cl 0.36318(9) 0.21659(14) 0.35560(9) 0.0533(4) Uani 1 1 d . . . . .
Cl5 Cl 0.48611(10) 0.11392(18) 0.41960(9) 0.0670(6) Uani 1 1 d . . . . .
Cl6 Cl 0.47106(11) 0.12807(16) 0.28000(9) 0.0649(5) Uani 1 1 d . . . . .
F1 F -0.0485(2) 0.0461(4) 0.6748(2) 0.0756(15) Uani 1 1 d . . . . .
F2 F 0.0591(3) -0.0213(3) 0.7036(3) 0.0938(19) Uani 1 1 d . . . . .
F3 F 0.05304(17) 0.1358(2) 0.66249(15) 0.0376(8) Uani 1 1 d . . . . .
F4 F 0.0231(2) -0.0014(3) 0.59888(19) 0.0626(12) Uani 1 1 d . . . . .
F5 F 0.40184(16) 0.4893(3) 0.64429(16) 0.0384(8) Uani 1 1 d . . . . .
F6 F 0.46821(18) 0.6122(3) 0.69698(16) 0.0415(8) Uani 1 1 d . . . . .
F7 F 0.52385(16) 0.4783(2) 0.65122(16) 0.0384(8) Uani 1 1 d . . . . .
F8 F 0.46651(16) 0.5993(3) 0.58732(16) 0.0409(8) Uani 1 1 d . . . . .
N1 N 0.2732(2) 0.1233(3) 0.65420(19) 0.0227(9) Uani 1 1 d . . . . .
N2 N 0.36063(19) 0.2324(3) 0.59644(19) 0.0201(8) Uani 1 1 d . . . . .
N3 N 0.2832(2) 0.3367(3) 0.51373(19) 0.0204(8) Uani 1 1 d . . . . .
N4 N 0.24957(19) 0.1173(3) 0.50975(18) 0.0191(8) Uani 1 1 d . . . . .
N5 N 0.15827(19) 0.2332(3) 0.56173(18) 0.0186(8) Uani 1 1 d . . . . .
N6 N 0.22905(19) 0.3387(3) 0.64876(18) 0.0195(8) Uani 1 1 d . . . . .
C1 C 0.2228(3) 0.0696(4) 0.6817(3) 0.0301(12) Uani 1 1 d . . . . .
H1 H 0.1739 0.0793 0.6671 0.036 Uiso 1 1 calc R U . . .
C2 C 0.2397(3) -0.0002(5) 0.7310(3) 0.0396(14) Uani 1 1 d . . . . .
H2 H 0.2029 -0.0380 0.7496 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3108(3) -0.0135(4) 0.7526(3) 0.0363(13) Uani 1 1 d . . . . .
H3 H 0.3233 -0.0612 0.7860 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3635(3) 0.0421(4) 0.7256(2) 0.0289(11) Uani 1 1 d . . . . .
H4 H 0.4125 0.0348 0.7406 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3433(2) 0.1093(4) 0.6760(2) 0.0208(10) Uani 1 1 d . . . . .
C6 C 0.3939(2) 0.1710(4) 0.6412(2) 0.0202(9) Uani 1 1 d . . . . .
C7 C 0.4691(2) 0.1696(4) 0.6502(2) 0.0231(10) Uani 1 1 d . . . . .
H7 H 0.4924 0.1269 0.6822 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5096(2) 0.2319(4) 0.6115(2) 0.0247(10) Uani 1 1 d . . . . .
C9 C 0.4732(2) 0.2949(4) 0.5660(2) 0.0240(10) Uani 1 1 d . . . . .
H9 H 0.4994 0.3383 0.5395 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3992(2) 0.2938(3) 0.5597(2) 0.0202(10) Uani 1 1 d . . . . .
C11 C 0.3545(2) 0.3556(4) 0.5131(2) 0.0218(10) Uani 1 1 d . . . . .
C12 C 0.3815(3) 0.4252(4) 0.4709(2) 0.0282(11) Uani 1 1 d . . . . .
H12 H 0.4317 0.4380 0.4719 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3348(3) 0.4760(4) 0.4270(2) 0.0295(11) Uani 1 1 d . . . . .
H13 H 0.3525 0.5237 0.3975 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2620(3) 0.4560(4) 0.4270(2) 0.0291(11) Uani 1 1 d . . . . .
H14 H 0.2287 0.4895 0.3973 0.035 Uiso 1 1 calc R U . . .
C15 C 0.2385(3) 0.3859(4) 0.4711(2) 0.0255(11) Uani 1 1 d . . . . .
H15 H 0.1885 0.3723 0.4710 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5897(3) 0.2356(4) 0.6178(2) 0.0256(10) Uani 1 1 d . . . . .
C17 C 0.6268(3) 0.2172(4) 0.6755(2) 0.0261(11) Uani 1 1 d . . . . .
H17 H 0.6016 0.1958 0.7113 0.031 Uiso 1 1 calc R U . . .
C18 C 0.7038(3) 0.2296(4) 0.6832(2) 0.0255(10) Uani 1 1 d . . . . .
C19 C 0.7429(3) 0.2132(4) 0.7420(3) 0.0330(12) Uani 1 1 d . . . . .
H19 H 0.7194 0.1900 0.7783 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8155(3) 0.2306(5) 0.7470(3) 0.0357(13) Uani 1 1 d . . . . .
H20 H 0.8417 0.2198 0.7874 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8524(3) 0.2642(4) 0.6938(3) 0.0318(12) Uani 1 1 d . . . . .
H21 H 0.9028 0.2756 0.6986 0.038 Uiso 1 1 calc R U . . .
C22 C 0.8158(3) 0.2800(4) 0.6359(3) 0.0290(11) Uani 1 1 d . . . . .
H22 H 0.8405 0.3026 0.6001 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7391(3) 0.2624(4) 0.6287(2) 0.0234(10) Uani 1 1 d . . . . .
C24 C 0.7006(3) 0.2758(4) 0.5691(3) 0.0297(11) Uani 1 1 d . . . . .
H24 H 0.7253 0.2938 0.5323 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6277(3) 0.2632(4) 0.5633(2) 0.0286(11) Uani 1 1 d . . . . .
H25 H 0.6023 0.2730 0.5226 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3002(3) 0.0596(4) 0.4855(2) 0.0239(10) Uani 1 1 d . . . . .
H26 H 0.3484 0.0665 0.5031 0.029 Uiso 1 1 calc R U . . .
C27 C 0.2856(3) -0.0098(4) 0.4359(2) 0.0273(11) Uani 1 1 d . . . . .
H27 H 0.3232 -0.0490 0.4196 0.033 Uiso 1 1 calc R U . . .
C28 C 0.2154(3) -0.0209(4) 0.4104(2) 0.0269(11) Uani 1 1 d . . . . .
H28 H 0.2039 -0.0682 0.3766 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1622(3) 0.0385(4) 0.4351(2) 0.0244(10) Uani 1 1 d . . . . .
H29 H 0.1136 0.0322 0.4185 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1807(2) 0.1069(4) 0.4844(2) 0.0190(9) Uani 1 1 d . . . . .
C31 C 0.1290(2) 0.1759(4) 0.5122(2) 0.0190(9) Uani 1 1 d . . . . .
C32 C 0.0578(2) 0.1889(4) 0.4899(2) 0.0222(10) Uani 1 1 d . . . . .
H32 H 0.0372 0.1465 0.4564 0.027 Uiso 1 1 calc R U . . .
C33 C 0.0162(2) 0.2644(4) 0.5166(2) 0.0225(10) Uani 1 1 d . . . . .
C34 C 0.0470(2) 0.3219(4) 0.5678(2) 0.0209(10) Uani 1 1 d . . . . .
H34 H 0.0200 0.3737 0.5870 0.025 Uiso 1 1 calc R U . . .
C35 C 0.1181(2) 0.3028(4) 0.5908(2) 0.0206(10) Uani 1 1 d . . . . .
C36 C 0.1572(2) 0.3568(3) 0.6450(2) 0.0186(9) Uani 1 1 d . . . . .
C37 C 0.1249(3) 0.4192(4) 0.6882(2) 0.0233(10) Uani 1 1 d . . . . .
H37 H 0.0745 0.4304 0.6844 0.028 Uiso 1 1 calc R U . . .
C38 C 0.1677(3) 0.4647(4) 0.7370(3) 0.0300(11) Uani 1 1 d . . . . .
H38 H 0.1469 0.5073 0.7678 0.036 Uiso 1 1 calc R U . . .
C39 C 0.2412(3) 0.4479(4) 0.7409(3) 0.0313(12) Uani 1 1 d . . . . .
H39 H 0.2715 0.4796 0.7737 0.038 Uiso 1 1 calc R U . . .
C40 C 0.2693(3) 0.3842(4) 0.6962(2) 0.0263(11) Uani 1 1 d . . . . .
H40 H 0.3196 0.3721 0.6992 0.032 Uiso 1 1 calc R U . . .
C41 C -0.0584(2) 0.2853(4) 0.4892(2) 0.0224(10) Uani 1 1 d . . . . .
C42 C -0.1026(2) 0.2058(4) 0.4687(2) 0.0227(10) Uani 1 1 d . . . . .
H42 H -0.0855 0.1376 0.4719 0.027 Uiso 1 1 calc R U . . .
C43 C -0.1739(2) 0.2257(4) 0.4427(2) 0.0202(9) Uani 1 1 d . . . . .
C44 C -0.2214(3) 0.1442(4) 0.4253(2) 0.0256(11) Uani 1 1 d . . . . .
H44 H -0.2051 0.0756 0.4289 0.031 Uiso 1 1 calc R U . . .
C45 C -0.2909(3) 0.1649(4) 0.4034(2) 0.0298(12) Uani 1 1 d . . . . .
H45 H -0.3229 0.1102 0.3925 0.036 Uiso 1 1 calc R U . . .
C46 C -0.3154(3) 0.2667(5) 0.3968(2) 0.0301(12) Uani 1 1 d . . . . .
H46 H -0.3638 0.2797 0.3818 0.036 Uiso 1 1 calc R U . . .
C47 C -0.2705(3) 0.3463(4) 0.4116(2) 0.0258(11) Uani 1 1 d . . . . .
H47 H -0.2873 0.4144 0.4060 0.031 Uiso 1 1 calc R U . . .
C48 C -0.1977(2) 0.3274(4) 0.4359(2) 0.0228(10) Uani 1 1 d . . . . .
C49 C -0.1507(3) 0.4079(4) 0.4554(2) 0.0239(10) Uani 1 1 d . . . . .
H49 H -0.1660 0.4766 0.4498 0.029 Uiso 1 1 calc R U . . .
C50 C -0.0830(3) 0.3871(4) 0.4824(2) 0.0250(10) Uani 1 1 d . . . . .
H50 H -0.0524 0.4416 0.4967 0.030 Uiso 1 1 calc R U . . .
C51 C 0.0749(3) 0.3345(5) 0.3136(3) 0.0363(13) Uani 1 1 d . . . . .
H51 H 0.0682 0.3671 0.2701 0.044 Uiso 1 1 calc R U . . .
C52 C 0.4554(3) 0.1889(5) 0.3526(3) 0.0430(15) Uani 1 1 d . . . . .
H52 H 0.4826 0.2547 0.3545 0.052 Uiso 1 1 calc R U . . .
B1 B 0.0210(3) 0.0396(5) 0.6595(3) 0.0324(14) Uani 1 1 d . . . . .
B2 B 0.4651(3) 0.5428(5) 0.6448(3) 0.0279(12) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 1.888(4) . ?
Co1 N5 1.910(4) . ?
Co1 N1 2.051(4) . ?
Co1 N3 2.062(4) . ?
Co1 N6 2.096(4) . ?
Co1 N4 2.103(4) . ?
Cl1 C51 1.752(6) . ?
Cl2 C51 1.773(6) . ?
Cl3 C51 1.762(6) . ?
Cl4 C52 1.765(6) . ?
Cl5 C52 1.765(7) . ?
Cl6 C52 1.747(6) . ?
F1 B1 1.359(7) . ?
F2 B1 1.375(8) . ?
F3 B1 1.395(7) . ?
F4 B1 1.370(7) . ?
F5 B2 1.374(6) . ?
F6 B2 1.412(7) . ?
F7 B2 1.384(6) . ?
F8 B2 1.406(7) . ?
N1 C1 1.333(6) . ?
N1 C5 1.367(6) . ?
N2 C6 1.347(6) . ?
N2 C10 1.351(6) . ?
N3 C15 1.339(6) . ?
N3 C11 1.356(6) . ?
N4 C26 1.336(6) . ?
N4 C30 1.361(6) . ?
N5 C35 1.350(6) . ?
N5 C31 1.357(6) . ?
N6 C40 1.336(6) . ?
N6 C36 1.358(6) . ?
C1 C2 1.394(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.470(6) . ?
C6 C7 1.404(6) . ?
C7 C8 1.402(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(7) . ?
C8 C16 1.493(6) . ?
C9 C10 1.379(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.473(7) . ?
C11 C12 1.385(7) . ?
C12 C13 1.386(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.364(7) . ?
C16 C25 1.423(7) . ?
C17 C18 1.444(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(7) . ?
C18 C23 1.416(7) . ?
C19 C20 1.372(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.413(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.355(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.447(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(7) . ?
C24 C25 1.366(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.387(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.470(6) . ?
C31 C32 1.388(6) . ?
C32 C33 1.395(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(7) . ?
C33 C41 1.493(6) . ?
C34 C35 1.401(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.478(6) . ?
C36 C37 1.384(6) . ?
C37 C38 1.381(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.378(7) . ?
C41 C50 1.415(7) . ?
C42 C43 1.424(6) . ?
C42 H42 0.9500 . ?
C43 C48 1.410(7) . ?
C43 C44 1.418(7) . ?
C44 C45 1.372(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.415(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.360(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.438(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.413(7) . ?
C49 C50 1.373(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51 1.0000 . ?
C52 H52 1.0000 . ?

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
N2 Co1 N5 175.69(17) . . ?
N2 Co1 N1 79.99(16) . . ?
N5 Co1 N1 104.23(16) . . ?
N2 Co1 N3 80.68(16) . . ?
N5 Co1 N3 95.08(16) . . ?
N1 Co1 N3 160.66(15) . . ?
N2 Co1 N6 101.47(16) . . ?
N5 Co1 N6 79.53(15) . . ?
N1 Co1 N6 90.38(15) . . ?
N3 Co1 N6 94.18(15) . . ?
N2 Co1 N4 99.41(16) . . ?
N5 Co1 N4 79.70(15) . . ?
N1 Co1 N4 92.48(15) . . ?
N3 Co1 N4 89.93(15) . . ?
N6 Co1 N4 159.10(14) . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 Co1 128.1(4) . . ?
C5 N1 Co1 113.5(3) . . ?
C6 N2 C10 120.5(4) . . ?
C6 N2 Co1 120.3(3) . . ?
C10 N2 Co1 119.1(3) . . ?
C15 N3 C11 118.2(4) . . ?
C15 N3 Co1 129.0(3) . . ?
C11 N3 Co1 112.8(3) . . ?
C26 N4 C30 118.1(4) . . ?
C26 N4 Co1 129.4(3) . . ?
C30 N4 Co1 112.4(3) . . ?
C35 N5 C31 120.4(4) . . ?
C35 N5 Co1 119.3(3) . . ?
C31 N5 Co1 119.6(3) . . ?
C40 N6 C36 117.8(4) . . ?
C40 N6 Co1 128.7(3) . . ?
C36 N6 Co1 113.2(3) . . ?
N1 C1 C2 122.1(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 C6 113.4(4) . . ?
C4 C5 C6 124.3(4) . . ?
N2 C6 C7 120.5(4) . . ?
N2 C6 C5 112.7(4) . . ?
C7 C6 C5 126.8(4) . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 118.5(4) . . ?
C9 C8 C16 118.4(5) . . ?
C7 C8 C16 123.1(5) . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C10 C9 121.5(4) . . ?
N2 C10 C11 113.5(4) . . ?
C9 C10 C11 125.0(4) . . ?
N3 C11 C12 121.8(4) . . ?
N3 C11 C10 113.9(4) . . ?
C12 C11 C10 124.3(4) . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 118.7(5) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 118.7(5) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 123.0(5) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C17 C16 C25 119.5(4) . . ?
C17 C16 C8 120.9(4) . . ?
C25 C16 C8 119.5(4) . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C23 120.1(5) . . ?
C19 C18 C17 122.3(5) . . ?
C23 C18 C17 117.5(4) . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.7(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C18 120.4(4) . . ?
C24 C23 C22 121.0(5) . . ?
C18 C23 C22 118.6(4) . . ?
C25 C24 C23 120.7(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C16 120.7(5) . . ?
C24 C25 H25 119.7 . . ?
C16 C25 H25 119.7 . . ?
N4 C26 C27 122.9(4) . . ?
N4 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C28 C27 C26 118.9(5) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 118.8(5) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 119.1(4) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
N4 C30 C29 122.1(4) . . ?
N4 C30 C31 114.5(4) . . ?
C29 C30 C31 123.4(4) . . ?
N5 C31 C32 120.6(4) . . ?
N5 C31 C30 113.4(4) . . ?
C32 C31 C30 125.9(4) . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 118.4(4) . . ?
C34 C33 C41 121.0(4) . . ?
C32 C33 C41 120.6(4) . . ?
C33 C34 C35 119.6(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
N5 C35 C34 120.7(4) . . ?
N5 C35 C36 113.8(4) . . ?
C34 C35 C36 125.4(4) . . ?
N6 C36 C37 122.6(4) . . ?
N6 C36 C35 113.1(4) . . ?
C37 C36 C35 124.2(4) . . ?
C38 C37 C36 118.4(4) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C37 C38 C39 119.5(5) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 118.7(5) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
N6 C40 C39 122.9(5) . . ?
N6 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C42 C41 C50 120.0(4) . . ?
C42 C41 C33 120.1(4) . . ?
C50 C41 C33 119.9(4) . . ?
C41 C42 C43 120.1(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C48 C43 C44 120.0(4) . . ?
C48 C43 C42 119.4(4) . . ?
C44 C43 C42 120.6(5) . . ?
C45 C44 C43 119.7(5) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.7(5) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 120.8(5) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 120.0(5) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C49 119.5(4) . . ?
C43 C48 C47 118.8(5) . . ?
C49 C48 C47 121.7(5) . . ?
C50 C49 C48 120.3(5) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C41 120.7(5) . . ?
C49 C50 H50 119.7 . . ?
C41 C50 H50 119.7 . . ?
Cl1 C51 Cl3 109.9(3) . . ?
Cl1 C51 Cl2 111.2(3) . . ?
Cl3 C51 Cl2 109.9(3) . . ?
Cl1 C51 H51 108.6 . . ?
Cl3 C51 H51 108.6 . . ?
Cl2 C51 H51 108.6 . . ?
Cl6 C52 Cl5 111.1(4) . . ?
Cl6 C52 Cl4 110.3(3) . . ?
Cl5 C52 Cl4 110.5(3) . . ?
Cl6 C52 H52 108.3 . . ?
Cl5 C52 H52 108.3 . . ?
Cl4 C52 H52 108.3 . . ?
F1 B1 F4 109.3(5) . . ?
F1 B1 F2 109.7(6) . . ?
F4 B1 F2 109.6(6) . . ?
F1 B1 F3 110.2(5) . . ?
F4 B1 F3 110.8(5) . . ?
F2 B1 F3 107.1(5) . . ?
F5 B2 F7 111.3(5) . . ?
F5 B2 F8 109.2(4) . . ?
F7 B2 F8 109.9(5) . . ?
F5 B2 F6 108.9(5) . . ?
F7 B2 F6 109.3(4) . . ?
F8 B2 F6 108.0(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
N1 Co1 N2 C6 0.6(4) . . . . ?
N3 Co1 N2 C6 -178.6(4) . . . . ?
N6 Co1 N2 C6 88.9(4) . . . . ?
N4 Co1 N2 C6 -90.3(4) . . . . ?
N1 Co1 N2 C10 178.2(4) . . . . ?
N3 Co1 N2 C10 -1.0(3) . . . . ?
N6 Co1 N2 C10 -93.4(4) . . . . ?
N4 Co1 N2 C10 87.3(4) . . . . ?
C5 N1 C1 C2 -0.6(7) . . . . ?
Co1 N1 C1 C2 -179.4(4) . . . . ?
N1 C1 C2 C3 0.6(8) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
C2 C3 C4 C5 -1.3(8) . . . . ?
C1 N1 C5 C4 -0.4(7) . . . . ?
Co1 N1 C5 C4 178.6(4) . . . . ?
C1 N1 C5 C6 178.8(4) . . . . ?
Co1 N1 C5 C6 -2.2(5) . . . . ?
C3 C4 C5 N1 1.4(8) . . . . ?
C3 C4 C5 C6 -177.8(5) . . . . ?
C10 N2 C6 C7 -0.2(7) . . . . ?
Co1 N2 C6 C7 177.4(3) . . . . ?
C10 N2 C6 C5 -179.5(4) . . . . ?
Co1 N2 C6 C5 -1.9(5) . . . . ?
N1 C5 C6 N2 2.6(6) . . . . ?
C4 C5 C6 N2 -178.1(5) . . . . ?
N1 C5 C6 C7 -176.6(4) . . . . ?
C4 C5 C6 C7 2.6(8) . . . . ?
N2 C6 C7 C8 -0.8(7) . . . . ?
C5 C6 C7 C8 178.4(5) . . . . ?
C6 C7 C8 C9 1.2(7) . . . . ?
C6 C7 C8 C16 179.8(4) . . . . ?
C7 C8 C9 C10 -0.6(7) . . . . ?
C16 C8 C9 C10 -179.3(4) . . . . ?
C6 N2 C10 C9 0.8(7) . . . . ?
Co1 N2 C10 C9 -176.8(3) . . . . ?
C6 N2 C10 C11 179.9(4) . . . . ?
Co1 N2 C10 C11 2.3(5) . . . . ?
C8 C9 C10 N2 -0.4(7) . . . . ?
C8 C9 C10 C11 -179.3(4) . . . . ?
C15 N3 C11 C12 1.3(7) . . . . ?
Co1 N3 C11 C12 -179.8(4) . . . . ?
C15 N3 C11 C10 -177.1(4) . . . . ?
Co1 N3 C11 C10 1.7(5) . . . . ?
N2 C10 C11 N3 -2.6(6) . . . . ?
C9 C10 C11 N3 176.4(4) . . . . ?
N2 C10 C11 C12 179.1(5) . . . . ?
C9 C10 C11 C12 -2.0(8) . . . . ?
N3 C11 C12 C13 -1.2(8) . . . . ?
C10 C11 C12 C13 177.1(5) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C12 C13 C14 C15 0.2(8) . . . . ?
C11 N3 C15 C14 -0.7(7) . . . . ?
Co1 N3 C15 C14 -179.4(4) . . . . ?
C13 C14 C15 N3 0.0(8) . . . . ?
C9 C8 C16 C17 149.4(5) . . . . ?
C7 C8 C16 C17 -29.2(7) . . . . ?
C9 C8 C16 C25 -27.9(7) . . . . ?
C7 C8 C16 C25 153.5(5) . . . . ?
C25 C16 C17 C18 2.8(8) . . . . ?
C8 C16 C17 C18 -174.4(5) . . . . ?
C16 C17 C18 C19 178.8(5) . . . . ?
C16 C17 C18 C23 0.5(7) . . . . ?
C23 C18 C19 C20 1.2(8) . . . . ?
C17 C18 C19 C20 -177.1(5) . . . . ?
C18 C19 C20 C21 -0.6(9) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
C20 C21 C22 C23 0.0(8) . . . . ?
C19 C18 C23 C24 177.9(5) . . . . ?
C17 C18 C23 C24 -3.8(7) . . . . ?
C19 C18 C23 C22 -1.1(7) . . . . ?
C17 C18 C23 C22 177.2(5) . . . . ?
C21 C22 C23 C24 -178.4(5) . . . . ?
C21 C22 C23 C18 0.6(7) . . . . ?
C18 C23 C24 C25 3.8(8) . . . . ?
C22 C23 C24 C25 -177.2(5) . . . . ?
C23 C24 C25 C16 -0.4(8) . . . . ?
C17 C16 C25 C24 -2.9(8) . . . . ?
C8 C16 C25 C24 174.4(5) . . . . ?
C30 N4 C26 C27 0.1(7) . . . . ?
Co1 N4 C26 C27 -177.7(4) . . . . ?
N4 C26 C27 C28 -0.6(8) . . . . ?
C26 C27 C28 C29 0.5(8) . . . . ?
C27 C28 C29 C30 0.1(8) . . . . ?
C26 N4 C30 C29 0.5(7) . . . . ?
Co1 N4 C30 C29 178.7(4) . . . . ?
C26 N4 C30 C31 -177.8(4) . . . . ?
Co1 N4 C30 C31 0.3(5) . . . . ?
C28 C29 C30 N4 -0.6(7) . . . . ?
C28 C29 C30 C31 177.6(4) . . . . ?
C35 N5 C31 C32 1.0(7) . . . . ?
Co1 N5 C31 C32 -169.7(3) . . . . ?
C35 N5 C31 C30 177.6(4) . . . . ?
Co1 N5 C31 C30 6.9(5) . . . . ?
N4 C30 C31 N5 -4.4(6) . . . . ?
C29 C30 C31 N5 177.3(4) . . . . ?
N4 C30 C31 C32 172.1(4) . . . . ?
C29 C30 C31 C32 -6.3(8) . . . . ?
N5 C31 C32 C33 2.7(7) . . . . ?
C30 C31 C32 C33 -173.5(4) . . . . ?
C31 C32 C33 C34 -3.1(7) . . . . ?
C31 C32 C33 C41 174.5(4) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C41 C33 C34 C35 -177.6(4) . . . . ?
C31 N5 C35 C34 -4.1(7) . . . . ?
Co1 N5 C35 C34 166.6(3) . . . . ?
C31 N5 C35 C36 178.4(4) . . . . ?
Co1 N5 C35 C36 -10.8(5) . . . . ?
C33 C34 C35 N5 3.6(7) . . . . ?
C33 C34 C35 C36 -179.3(4) . . . . ?
C40 N6 C36 C37 -0.5(7) . . . . ?
Co1 N6 C36 C37 174.2(4) . . . . ?
C40 N6 C36 C35 180.0(4) . . . . ?
Co1 N6 C36 C35 -5.3(5) . . . . ?
N5 C35 C36 N6 10.2(6) . . . . ?
C34 C35 C36 N6 -167.2(4) . . . . ?
N5 C35 C36 C37 -169.3(4) . . . . ?
C34 C35 C36 C37 13.4(7) . . . . ?
N6 C36 C37 C38 0.1(7) . . . . ?
C35 C36 C37 C38 179.6(5) . . . . ?
C36 C37 C38 C39 0.7(8) . . . . ?
C37 C38 C39 C40 -1.2(8) . . . . ?
C36 N6 C40 C39 0.1(7) . . . . ?
Co1 N6 C40 C39 -173.7(4) . . . . ?
C38 C39 C40 N6 0.7(8) . . . . ?
C34 C33 C41 C42 -143.0(5) . . . . ?
C32 C33 C41 C42 39.4(7) . . . . ?
C34 C33 C41 C50 38.9(7) . . . . ?
C32 C33 C41 C50 -138.7(5) . . . . ?
C50 C41 C42 C43 -2.1(7) . . . . ?
C33 C41 C42 C43 179.8(4) . . . . ?
C41 C42 C43 C48 2.5(7) . . . . ?
C41 C42 C43 C44 -175.9(4) . . . . ?
C48 C43 C44 C45 -1.5(7) . . . . ?
C42 C43 C44 C45 176.8(4) . . . . ?
C43 C44 C45 C46 1.1(7) . . . . ?
C44 C45 C46 C47 0.4(8) . . . . ?
C45 C46 C47 C48 -1.5(7) . . . . ?
C44 C43 C48 C49 177.9(4) . . . . ?
C42 C43 C48 C49 -0.5(7) . . . . ?
C44 C43 C48 C47 0.4(7) . . . . ?
C42 C43 C48 C47 -177.9(4) . . . . ?
C46 C47 C48 C43 1.1(7) . . . . ?
C46 C47 C48 C49 -176.3(5) . . . . ?
C43 C48 C49 C50 -1.8(7) . . . . ?
C47 C48 C49 C50 175.6(4) . . . . ?
C48 C49 C50 C41 2.1(7) . . . . ?
C42 C41 C50 C49 -0.2(7) . . . . ?
C33 C41 C50 C49 177.9(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


