# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_fw139
_database_code_depnum_ccdc_archive 'CCDC 2284208'
loop_
_audit_author_name
_audit_author_address
'Michelle C. Neary'
;Hunter College, City University of New York
United States of America
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H29 Co N8, 3(B F4), C H2 Cl2'
_chemical_formula_sum            'C41 H31 B3 Cl2 Co F12 N8'
_chemical_formula_weight         1026.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.147(4)
_cell_length_b                   16.117(4)
_cell_length_c                   18.997(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.971(5)
_cell_angle_gamma                90
_cell_volume                     4164.2(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9122
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      31.23

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             2068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.639
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129751
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.685
_diffrn_reflns_theta_max         31.240
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13527
_reflns_number_gt                10456
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+7.7210P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13527
_refine_ls_number_parameters     639
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.65489(2) 0.61002(2) 0.28287(2) 0.01273(7) Uani 1 1 d . . . . .
N1 N 0.64660(13) 0.73328(12) 0.27184(10) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.56569(13) 0.61572(11) 0.19002(9) 0.0134(3) Uani 1 1 d . . . . .
N3 N 0.63769(13) 0.48897(12) 0.26217(10) 0.0153(3) Uani 1 1 d . . . . .
N4 N 0.17850(16) 0.63809(16) -0.13010(12) 0.0271(5) Uani 1 1 d . . . . .
H4 H 0.132(6) 0.638(4) -0.169(4) 0.032 Uiso 0.54(6) 1 d . U P A 1
N5 N 0.79709(14) 0.61266(12) 0.26264(10) 0.0184(4) Uani 1 1 d . . . . .
N6 N 0.74100(13) 0.60565(11) 0.38099(9) 0.0131(3) Uani 1 1 d . . . . .
N7 N 0.54957(13) 0.60561(11) 0.34575(10) 0.0143(3) Uani 1 1 d . . . . .
N8 N 1.04313(16) 0.63438(15) 0.74160(12) 0.0268(5) Uani 1 1 d . . . . .
H8 H 1.080(7) 0.639(5) 0.792(5) 0.032 Uiso 0.46(6) 1 d . U P A 2
C11 C 0.69895(18) 0.79037(15) 0.31758(12) 0.0208(4) Uani 1 1 d . . . . .
H11A H 0.739994 0.772983 0.363669 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6952(2) 0.87399(16) 0.29982(15) 0.0272(5) Uani 1 1 d . . . . .
H12A H 0.733194 0.913104 0.333264 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6357(2) 0.89970(15) 0.23321(15) 0.0275(5) Uani 1 1 d . . . . .
H13A H 0.633315 0.956560 0.219663 0.033 Uiso 1 1 calc R U . . .
C14 C 0.57922(19) 0.84149(15) 0.18611(13) 0.0226(5) Uani 1 1 d . . . . .
H14A H 0.536354 0.858104 0.140446 0.027 Uiso 1 1 calc R U . . .
C15 C 0.58632(16) 0.75893(13) 0.20669(11) 0.0152(4) Uani 1 1 d . . . . .
C21 C 0.53376(15) 0.69062(13) 0.16152(11) 0.0148(4) Uani 1 1 d . . . . .
C22 C 0.45804(16) 0.69672(14) 0.09727(11) 0.0171(4) Uani 1 1 d . . . . .
H22A H 0.434581 0.749517 0.077883 0.021 Uiso 1 1 calc R U . . .
C23 C 0.41681(16) 0.62411(14) 0.06152(11) 0.0170(4) Uani 1 1 d . . . . .
C24 C 0.45348(16) 0.54719(14) 0.09070(11) 0.0173(4) Uani 1 1 d . . . . .
H24A H 0.427881 0.497197 0.066315 0.021 Uiso 1 1 calc R U . . .
C25 C 0.52770(15) 0.54514(13) 0.15571(11) 0.0147(4) Uani 1 1 d . . . . .
C31 C 0.68087(17) 0.42639(15) 0.30535(13) 0.0205(4) Uani 1 1 d . . . . .
H31A H 0.726435 0.438768 0.351098 0.025 Uiso 1 1 calc R U . . .
C32 C 0.6613(2) 0.34388(16) 0.28555(14) 0.0251(5) Uani 1 1 d . . . . .
H32A H 0.692742 0.300482 0.317282 0.030 Uiso 1 1 calc R U . . .
C33 C 0.5952(2) 0.32610(15) 0.21871(15) 0.0262(5) Uani 1 1 d . . . . .
H33A H 0.581490 0.270072 0.203881 0.031 Uiso 1 1 calc R U . . .
C34 C 0.54910(18) 0.39011(15) 0.17342(13) 0.0218(4) Uani 1 1 d . . . . .
H34A H 0.503188 0.378862 0.127556 0.026 Uiso 1 1 calc R U . . .
C35 C 0.57183(15) 0.47112(14) 0.19692(12) 0.0160(4) Uani 1 1 d . . . . .
C41 C 0.1833(2) 0.5753(2) -0.08301(16) 0.0356(7) Uani 1 1 d . . . . .
H41A H 0.132900 0.534464 -0.093113 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2602(2) 0.56886(19) -0.02002(15) 0.0314(6) Uani 1 1 d . . . . .
H42A H 0.262716 0.524221 0.013106 0.038 Uiso 1 1 calc R U . . .
C43 C 0.33388(16) 0.62875(15) -0.00584(12) 0.0191(4) Uani 1 1 d . . . . .
C44 C 0.32682(18) 0.69374(16) -0.05494(12) 0.0229(5) Uani 1 1 d . . . . .
H44A H 0.375814 0.735715 -0.046237 0.027 Uiso 1 1 calc R U . . .
C45 C 0.24721(19) 0.69661(17) -0.11695(13) 0.0248(5) Uani 1 1 d . . . . .
H45A H 0.241816 0.741198 -0.150530 0.030 Uiso 1 1 calc R U . . .
C51 C 0.8188(2) 0.61961(18) 0.19853(13) 0.0267(5) Uani 1 1 d . . . . .
H51A H 0.766784 0.618998 0.154526 0.032 Uiso 1 1 calc R U . . .
C52 C 0.9150(2) 0.6277(2) 0.19413(15) 0.0347(6) Uani 1 1 d . . . . .
H52A H 0.928198 0.632798 0.147924 0.042 Uiso 1 1 calc R U . . .
C53 C 0.9909(2) 0.6281(2) 0.25790(17) 0.0390(7) Uani 1 1 d . . . . .
H53A H 1.057069 0.633619 0.256195 0.047 Uiso 1 1 calc R U . . .
C54 C 0.96922(19) 0.6204(2) 0.32450(15) 0.0314(6) Uani 1 1 d . . . . .
H54A H 1.020286 0.620082 0.369085 0.038 Uiso 1 1 calc R U . . .
C55 C 0.87155(16) 0.61323(15) 0.32483(12) 0.0188(4) Uani 1 1 d . . . . .
C61 C 0.83951(15) 0.60960(14) 0.39265(11) 0.0160(4) Uani 1 1 d . . . . .
C62 C 0.90263(16) 0.61252(15) 0.46307(12) 0.0184(4) Uani 1 1 d . . . . .
H62A H 0.971755 0.615253 0.470475 0.022 Uiso 1 1 calc R U . . .
C63 C 0.86328(16) 0.61137(14) 0.52248(11) 0.0171(4) Uani 1 1 d . . . . .
C64 C 0.76176(16) 0.60616(14) 0.50964(11) 0.0166(4) Uani 1 1 d . . . . .
H64A H 0.733466 0.604494 0.549545 0.020 Uiso 1 1 calc R U . . .
C65 C 0.70226(15) 0.60342(13) 0.43840(11) 0.0143(4) Uani 1 1 d . . . . .
C71 C 0.45103(15) 0.60526(13) 0.32266(12) 0.0165(4) Uani 1 1 d . . . . .
H71A H 0.419922 0.609190 0.271640 0.020 Uiso 1 1 calc R U . . .
C72 C 0.39265(16) 0.59934(14) 0.37068(13) 0.0200(4) Uani 1 1 d . . . . .
H72A H 0.322976 0.599388 0.352858 0.024 Uiso 1 1 calc R U . . .
C73 C 0.43822(18) 0.59339(16) 0.44480(14) 0.0228(5) Uani 1 1 d . . . . .
H73A H 0.400141 0.588496 0.478718 0.027 Uiso 1 1 calc R U . . .
C74 C 0.53990(17) 0.59462(15) 0.46924(12) 0.0207(4) Uani 1 1 d . . . . .
H74A H 0.572404 0.591278 0.520070 0.025 Uiso 1 1 calc R U . . .
C75 C 0.59376(15) 0.60083(13) 0.41819(11) 0.0147(4) Uani 1 1 d . . . . .
C81 C 1.06743(18) 0.67350(17) 0.68667(13) 0.0246(5) Uani 1 1 d . . . . .
H81A H 1.124999 0.706857 0.697605 0.030 Uiso 1 1 calc R U . . .
C82 C 1.01148(17) 0.66686(16) 0.61474(13) 0.0228(5) Uani 1 1 d . . . . .
H82A H 1.030421 0.695166 0.576903 0.027 Uiso 1 1 calc R U . . .
C83 C 0.92651(16) 0.61787(15) 0.59839(12) 0.0189(4) Uani 1 1 d . . . . .
C84 C 0.90225(19) 0.57736(18) 0.65599(13) 0.0272(5) Uani 1 1 d . . . . .
H84A H 0.845275 0.543392 0.646810 0.033 Uiso 1 1 calc R U . . .
C85 C 0.9619(2) 0.58713(19) 0.72639(14) 0.0312(6) Uani 1 1 d . . . . .
H85A H 0.944828 0.559526 0.765372 0.037 Uiso 1 1 calc R U . . .
B1 B 0.6636(3) 0.6880(2) 0.01181(17) 0.0312(6) Uani 1 1 d . . . . .
F11 F 0.75499(18) 0.68586(19) -0.00297(14) 0.0682(7) Uani 1 1 d . . . . .
F12 F 0.59406(19) 0.71488(14) -0.04974(11) 0.0599(7) Uani 1 1 d . . . . .
F13 F 0.63947(16) 0.60917(11) 0.03100(12) 0.0447(5) Uani 1 1 d . . . . .
F14 F 0.66866(15) 0.74236(12) 0.06905(9) 0.0412(4) Uani 1 1 d . . . . .
B2 B 0.2069(2) 0.6098(2) 0.18898(16) 0.0269(6) Uani 1 1 d . . . . .
F21 F 0.28347(15) 0.58925(17) 0.16047(12) 0.0557(6) Uani 1 1 d . . . . .
F22 F 0.12212(14) 0.62890(14) 0.13561(10) 0.0465(5) Uani 1 1 d . . . . .
F23 F 0.19162(15) 0.54305(11) 0.23092(12) 0.0430(4) Uani 1 1 d . . . . .
F24 F 0.23232(14) 0.67791(11) 0.23637(11) 0.0405(4) Uani 1 1 d . . . . .
B3 B 0.8006(2) 0.3656(2) 0.50099(16) 0.0265(6) Uani 1 1 d . . . . .
F31 F 0.85623(18) 0.29405(15) 0.51076(16) 0.0660(7) Uani 1 1 d . . . . .
F32 F 0.79672(14) 0.39442(17) 0.56869(10) 0.0566(7) Uani 1 1 d . . . . .
F33 F 0.70526(12) 0.35051(13) 0.45846(9) 0.0375(4) Uani 1 1 d . . . . .
F34 F 0.84560(12) 0.42381(11) 0.46719(10) 0.0335(4) Uani 1 1 d . . . . .
C91 C 0.0335(6) 0.3598(4) 0.0261(4) 0.0462(17) Uani 0.549(6) 1 d D U P B 1
H91A H -0.035653 0.366878 -0.003125 0.055 Uiso 0.549(6) 1 calc R U P B 1
H91B H 0.071402 0.333182 -0.004462 0.055 Uiso 0.549(6) 1 calc R U P B 1
Cl1 Cl 0.0886(3) 0.45883(17) 0.0642(2) 0.1147(15) Uani 0.549(6) 1 d D U P B 1
Cl2 Cl 0.04184(10) 0.30295(11) 0.10669(9) 0.0410(6) Uani 0.549(6) 1 d D U P B 1
C91A C 0.075(2) 0.3575(11) 0.0184(11) 0.230(9) Uani 0.451(6) 1 d D U P B 2
H91C H 0.036400 0.331909 -0.027991 0.276 Uiso 0.451(6) 1 calc R U P B 2
H91D H 0.146257 0.350303 0.023995 0.276 Uiso 0.451(6) 1 calc R U P B 2
Cl1A Cl 0.0412(7) 0.4666(6) 0.0271(6) 0.208(4) Uani 0.451(6) 1 d D U P B 2
Cl2A Cl 0.0387(15) 0.3207(13) 0.0969(12) 0.442(12) Uani 0.451(6) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 1.8675(17) . ?
Co1 N6 1.9270(18) . ?
Co1 N3 1.992(2) . ?
Co1 N1 1.998(2) . ?
Co1 N5 2.150(2) . ?
Co1 N7 2.1519(19) . ?
N1 C11 1.340(3) . ?
N1 C15 1.360(3) . ?
N2 C25 1.347(3) . ?
N2 C21 1.349(3) . ?
N3 C31 1.337(3) . ?
N3 C35 1.361(3) . ?
N4 C45 1.328(4) . ?
N4 C41 1.340(4) . ?
N4 H4 0.84(9) . ?
N5 C51 1.340(3) . ?
N5 C55 1.349(3) . ?
N6 C65 1.349(3) . ?
N6 C61 1.351(3) . ?
N7 C71 1.341(3) . ?
N7 C75 1.348(3) . ?
N8 C81 1.342(3) . ?
N8 C85 1.343(4) . ?
N8 H8 0.96(9) . ?
C11 C12 1.387(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.377(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14A 0.9500 . ?
C15 C21 1.466(3) . ?
C21 C22 1.388(3) . ?
C22 C23 1.398(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.398(3) . ?
C23 C43 1.481(3) . ?
C24 C25 1.384(3) . ?
C24 H24A 0.9500 . ?
C25 C35 1.469(3) . ?
C31 C32 1.389(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.384(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.389(3) . ?
C34 H34A 0.9500 . ?
C41 C42 1.382(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.392(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.388(3) . ?
C44 C45 1.389(3) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C51 C52 1.392(4) . ?
C51 H51A 0.9500 . ?
C52 C53 1.380(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.387(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.388(3) . ?
C54 H54A 0.9500 . ?
C55 C61 1.480(3) . ?
C61 C62 1.390(3) . ?
C62 C63 1.389(3) . ?
C62 H62A 0.9500 . ?
C63 C64 1.392(3) . ?
C63 C83 1.477(3) . ?
C64 C65 1.384(3) . ?
C64 H64A 0.9500 . ?
C65 C75 1.477(3) . ?
C71 C72 1.392(3) . ?
C71 H71A 0.9500 . ?
C72 C73 1.381(3) . ?
C72 H72A 0.9500 . ?
C73 C74 1.385(3) . ?
C73 H73A 0.9500 . ?
C74 C75 1.392(3) . ?
C74 H74A 0.9500 . ?
C81 C82 1.382(3) . ?
C81 H81A 0.9500 . ?
C82 C83 1.400(3) . ?
C82 H82A 0.9500 . ?
C83 C84 1.396(3) . ?
C84 C85 1.380(3) . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9500 . ?
B1 F12 1.375(4) . ?
B1 F14 1.383(4) . ?
B1 F13 1.389(4) . ?
B1 F11 1.397(4) . ?
B2 F22 1.376(3) . ?
B2 F21 1.378(3) . ?
B2 F23 1.391(4) . ?
B2 F24 1.402(4) . ?
B3 F31 1.380(4) . ?
B3 F32 1.383(4) . ?
B3 F34 1.387(3) . ?
B3 F33 1.390(3) . ?
C91 Cl2 1.759(8) . ?
C91 Cl1 1.836(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91A Cl2A 1.807(16) . ?
C91A Cl1A 1.841(16) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
Cl1A Cl1A 1.708(19) 3_565 ?

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 N6 176.80(8) . . ?
N2 Co1 N3 81.24(8) . . ?
N6 Co1 N3 99.53(7) . . ?
N2 Co1 N1 81.20(7) . . ?
N6 Co1 N1 98.11(7) . . ?
N3 Co1 N1 162.34(7) . . ?
N2 Co1 N5 104.63(8) . . ?
N6 Co1 N5 78.47(7) . . ?
N3 Co1 N5 93.07(8) . . ?
N1 Co1 N5 89.56(8) . . ?
N2 Co1 N7 97.74(8) . . ?
N6 Co1 N7 79.16(7) . . ?
N3 Co1 N7 90.67(7) . . ?
N1 Co1 N7 93.52(7) . . ?
N5 Co1 N7 157.63(7) . . ?
C11 N1 C15 118.54(19) . . ?
C11 N1 Co1 127.49(15) . . ?
C15 N1 Co1 113.69(14) . . ?
C25 N2 C21 121.10(18) . . ?
C25 N2 Co1 119.43(14) . . ?
C21 N2 Co1 119.19(14) . . ?
C31 N3 C35 118.8(2) . . ?
C31 N3 Co1 127.41(16) . . ?
C35 N3 Co1 113.75(14) . . ?
C45 N4 C41 120.7(2) . . ?
C45 N4 H4 122(5) . . ?
C41 N4 H4 117(5) . . ?
C51 N5 C55 118.4(2) . . ?
C51 N5 Co1 128.62(17) . . ?
C55 N5 Co1 112.77(15) . . ?
C65 N6 C61 119.92(18) . . ?
C65 N6 Co1 119.58(14) . . ?
C61 N6 Co1 120.39(14) . . ?
C71 N7 C75 118.80(19) . . ?
C71 N7 Co1 129.40(15) . . ?
C75 N7 Co1 111.78(14) . . ?
C81 N8 C85 119.1(2) . . ?
C81 N8 H8 124(5) . . ?
C85 N8 H8 117(5) . . ?
N1 C11 C12 122.1(2) . . ?
N1 C11 H11A 118.9 . . ?
C12 C11 H11A 118.9 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 119.1(2) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
N1 C15 C14 121.9(2) . . ?
N1 C15 C21 113.23(18) . . ?
C14 C15 C21 124.85(19) . . ?
N2 C21 C22 120.55(19) . . ?
N2 C21 C15 112.16(17) . . ?
C22 C21 C15 127.3(2) . . ?
C21 C22 C23 119.1(2) . . ?
C21 C22 H22A 120.5 . . ?
C23 C22 H22A 120.5 . . ?
C22 C23 C24 119.35(19) . . ?
C22 C23 C43 120.2(2) . . ?
C24 C23 C43 120.4(2) . . ?
C25 C24 C23 118.8(2) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
N2 C25 C24 121.0(2) . . ?
N2 C25 C35 111.94(17) . . ?
C24 C25 C35 127.0(2) . . ?
N3 C31 C32 122.2(2) . . ?
N3 C31 H31A 118.9 . . ?
C32 C31 H31A 118.9 . . ?
C33 C32 C31 118.7(2) . . ?
C33 C32 H32A 120.6 . . ?
C31 C32 H32A 120.6 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C33 C34 C35 118.2(2) . . ?
C33 C34 H34A 120.9 . . ?
C35 C34 H34A 120.9 . . ?
N3 C35 C34 122.1(2) . . ?
N3 C35 C25 113.45(18) . . ?
C34 C35 C25 124.4(2) . . ?
N4 C41 C42 121.2(3) . . ?
N4 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C41 C42 C43 119.0(3) . . ?
C41 C42 H42A 120.5 . . ?
C43 C42 H42A 120.5 . . ?
C44 C43 C42 118.8(2) . . ?
C44 C43 C23 120.8(2) . . ?
C42 C43 C23 120.4(2) . . ?
C43 C44 C45 119.1(2) . . ?
C43 C44 H44A 120.4 . . ?
C45 C44 H44A 120.4 . . ?
N4 C45 C44 121.1(2) . . ?
N4 C45 H45A 119.4 . . ?
C44 C45 H45A 119.4 . . ?
N5 C51 C52 122.3(2) . . ?
N5 C51 H51A 118.8 . . ?
C52 C51 H51A 118.8 . . ?
C53 C52 C51 119.0(2) . . ?
C53 C52 H52A 120.5 . . ?
C51 C52 H52A 120.5 . . ?
C52 C53 C54 119.1(3) . . ?
C52 C53 H53A 120.4 . . ?
C54 C53 H53A 120.4 . . ?
C53 C54 C55 118.8(2) . . ?
C53 C54 H54A 120.6 . . ?
C55 C54 H54A 120.6 . . ?
N5 C55 C54 122.3(2) . . ?
N5 C55 C61 114.19(19) . . ?
C54 C55 C61 123.4(2) . . ?
N6 C61 C62 121.3(2) . . ?
N6 C61 C55 114.09(18) . . ?
C62 C61 C55 124.5(2) . . ?
C63 C62 C61 119.1(2) . . ?
C63 C62 H62A 120.4 . . ?
C61 C62 H62A 120.4 . . ?
C62 C63 C64 118.91(19) . . ?
C62 C63 C83 121.5(2) . . ?
C64 C63 C83 119.6(2) . . ?
C65 C64 C63 119.6(2) . . ?
C65 C64 H64A 120.2 . . ?
C63 C64 H64A 120.2 . . ?
N6 C65 C64 121.11(19) . . ?
N6 C65 C75 114.51(18) . . ?
C64 C65 C75 124.35(19) . . ?
N7 C71 C72 122.5(2) . . ?
N7 C71 H71A 118.8 . . ?
C72 C71 H71A 118.8 . . ?
C73 C72 C71 118.6(2) . . ?
C73 C72 H72A 120.7 . . ?
C71 C72 H72A 120.7 . . ?
C72 C73 C74 119.4(2) . . ?
C72 C73 H73A 120.3 . . ?
C74 C73 H73A 120.3 . . ?
C73 C74 C75 119.0(2) . . ?
C73 C74 H74A 120.5 . . ?
C75 C74 H74A 120.5 . . ?
N7 C75 C74 121.8(2) . . ?
N7 C75 C65 114.88(18) . . ?
C74 C75 C65 123.36(19) . . ?
N8 C81 C82 122.2(2) . . ?
N8 C81 H81A 118.9 . . ?
C82 C81 H81A 118.9 . . ?
C81 C82 C83 119.1(2) . . ?
C81 C82 H82A 120.5 . . ?
C83 C82 H82A 120.5 . . ?
C84 C83 C82 118.1(2) . . ?
C84 C83 C63 121.3(2) . . ?
C82 C83 C63 120.6(2) . . ?
C85 C84 C83 119.3(2) . . ?
C85 C84 H84A 120.3 . . ?
C83 C84 H84A 120.3 . . ?
N8 C85 C84 122.1(2) . . ?
N8 C85 H85A 118.9 . . ?
C84 C85 H85A 118.9 . . ?
F12 B1 F14 109.8(3) . . ?
F12 B1 F13 110.0(3) . . ?
F14 B1 F13 109.7(2) . . ?
F12 B1 F11 108.8(3) . . ?
F14 B1 F11 108.8(3) . . ?
F13 B1 F11 109.8(3) . . ?
F22 B2 F21 112.6(2) . . ?
F22 B2 F23 110.7(2) . . ?
F21 B2 F23 107.6(3) . . ?
F22 B2 F24 108.4(2) . . ?
F21 B2 F24 110.5(2) . . ?
F23 B2 F24 106.9(2) . . ?
F31 B3 F32 108.8(3) . . ?
F31 B3 F34 108.1(2) . . ?
F32 B3 F34 110.1(3) . . ?
F31 B3 F33 111.0(3) . . ?
F32 B3 F33 108.6(2) . . ?
F34 B3 F33 110.2(2) . . ?
Cl2 C91 Cl1 101.0(4) . . ?
Cl2 C91 H91A 111.6 . . ?
Cl1 C91 H91A 111.6 . . ?
Cl2 C91 H91B 111.6 . . ?
Cl1 C91 H91B 111.6 . . ?
H91A C91 H91B 109.4 . . ?
Cl2A C91A Cl1A 95.7(13) . . ?
Cl2A C91A H91C 112.6 . . ?
Cl1A C91A H91C 112.6 . . ?
Cl2A C91A H91D 112.6 . . ?
Cl1A C91A H91D 112.6 . . ?
H91C C91A H91D 110.1 . . ?
Cl1A Cl1A C91A 134.3(11) 3_565 . ?

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 C25 4.16(16) . . . . ?
N1 Co1 N2 C25 -177.71(17) . . . . ?
N5 Co1 N2 C25 95.07(17) . . . . ?
N7 Co1 N2 C25 -85.32(16) . . . . ?
N3 Co1 N2 C21 178.16(17) . . . . ?
N1 Co1 N2 C21 -3.71(16) . . . . ?
N5 Co1 N2 C21 -90.93(17) . . . . ?
N7 Co1 N2 C21 88.68(17) . . . . ?
C15 N1 C11 C12 -1.5(4) . . . . ?
Co1 N1 C11 C12 172.1(2) . . . . ?
N1 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C12 C13 C14 C15 -1.7(4) . . . . ?
C11 N1 C15 C14 1.2(3) . . . . ?
Co1 N1 C15 C14 -173.19(19) . . . . ?
C11 N1 C15 C21 179.6(2) . . . . ?
Co1 N1 C15 C21 5.2(2) . . . . ?
C13 C14 C15 N1 0.3(4) . . . . ?
C13 C14 C15 C21 -177.8(2) . . . . ?
C25 N2 C21 C22 2.5(3) . . . . ?
Co1 N2 C21 C22 -171.42(16) . . . . ?
C25 N2 C21 C15 -178.72(19) . . . . ?
Co1 N2 C21 C15 7.4(2) . . . . ?
N1 C15 C21 N2 -7.9(3) . . . . ?
C14 C15 C21 N2 170.4(2) . . . . ?
N1 C15 C21 C22 170.8(2) . . . . ?
C14 C15 C21 C22 -10.9(4) . . . . ?
N2 C21 C22 C23 -1.5(3) . . . . ?
C15 C21 C22 C23 179.9(2) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C21 C22 C23 C43 178.1(2) . . . . ?
C22 C23 C24 C25 2.1(3) . . . . ?
C43 C23 C24 C25 -176.8(2) . . . . ?
C21 N2 C25 C24 -1.1(3) . . . . ?
Co1 N2 C25 C24 172.77(16) . . . . ?
C21 N2 C25 C35 -179.00(19) . . . . ?
Co1 N2 C25 C35 -5.1(2) . . . . ?
C23 C24 C25 N2 -1.2(3) . . . . ?
C23 C24 C25 C35 176.4(2) . . . . ?
C35 N3 C31 C32 0.5(3) . . . . ?
Co1 N3 C31 C32 178.55(18) . . . . ?
N3 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C34 -0.8(4) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C31 N3 C35 C34 -0.9(3) . . . . ?
Co1 N3 C35 C34 -179.14(18) . . . . ?
C31 N3 C35 C25 178.38(19) . . . . ?
Co1 N3 C35 C25 0.1(2) . . . . ?
C33 C34 C35 N3 0.3(4) . . . . ?
C33 C34 C35 C25 -178.8(2) . . . . ?
N2 C25 C35 N3 3.0(3) . . . . ?
C24 C25 C35 N3 -174.7(2) . . . . ?
N2 C25 C35 C34 -177.8(2) . . . . ?
C24 C25 C35 C34 4.5(4) . . . . ?
C45 N4 C41 C42 -0.8(5) . . . . ?
N4 C41 C42 C43 -0.3(5) . . . . ?
C41 C42 C43 C44 1.0(4) . . . . ?
C41 C42 C43 C23 179.4(3) . . . . ?
C22 C23 C43 C44 33.4(3) . . . . ?
C24 C23 C43 C44 -147.8(2) . . . . ?
C22 C23 C43 C42 -145.0(3) . . . . ?
C24 C23 C43 C42 33.8(3) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C23 C43 C44 C45 -179.1(2) . . . . ?
C41 N4 C45 C44 1.2(4) . . . . ?
C43 C44 C45 N4 -0.5(4) . . . . ?
C55 N5 C51 C52 -0.3(4) . . . . ?
Co1 N5 C51 C52 174.3(2) . . . . ?
N5 C51 C52 C53 0.4(5) . . . . ?
C51 C52 C53 C54 0.1(5) . . . . ?
C52 C53 C54 C55 -0.6(5) . . . . ?
C51 N5 C55 C54 -0.2(4) . . . . ?
Co1 N5 C55 C54 -175.6(2) . . . . ?
C51 N5 C55 C61 177.0(2) . . . . ?
Co1 N5 C55 C61 1.6(3) . . . . ?
C53 C54 C55 N5 0.7(4) . . . . ?
C53 C54 C55 C61 -176.3(3) . . . . ?
C65 N6 C61 C62 -0.8(3) . . . . ?
Co1 N6 C61 C62 175.36(17) . . . . ?
C65 N6 C61 C55 -178.94(19) . . . . ?
Co1 N6 C61 C55 -2.7(3) . . . . ?
N5 C55 C61 N6 0.5(3) . . . . ?
C54 C55 C61 N6 177.7(2) . . . . ?
N5 C55 C61 C62 -177.5(2) . . . . ?
C54 C55 C61 C62 -0.3(4) . . . . ?
N6 C61 C62 C63 0.0(3) . . . . ?
C55 C61 C62 C63 177.9(2) . . . . ?
C61 C62 C63 C64 0.9(3) . . . . ?
C61 C62 C63 C83 -177.4(2) . . . . ?
C62 C63 C64 C65 -0.9(3) . . . . ?
C83 C63 C64 C65 177.4(2) . . . . ?
C61 N6 C65 C64 0.8(3) . . . . ?
Co1 N6 C65 C64 -175.40(16) . . . . ?
C61 N6 C65 C75 178.85(19) . . . . ?
Co1 N6 C65 C75 2.6(2) . . . . ?
C63 C64 C65 N6 0.0(3) . . . . ?
C63 C64 C65 C75 -177.8(2) . . . . ?
C75 N7 C71 C72 -0.6(3) . . . . ?
Co1 N7 C71 C72 177.74(16) . . . . ?
N7 C71 C72 C73 -0.2(3) . . . . ?
C71 C72 C73 C74 0.9(4) . . . . ?
C72 C73 C74 C75 -0.8(4) . . . . ?
C71 N7 C75 C74 0.7(3) . . . . ?
Co1 N7 C75 C74 -177.91(17) . . . . ?
C71 N7 C75 C65 -178.77(19) . . . . ?
Co1 N7 C75 C65 2.6(2) . . . . ?
C73 C74 C75 N7 0.0(4) . . . . ?
C73 C74 C75 C65 179.4(2) . . . . ?
N6 C65 C75 N7 -3.4(3) . . . . ?
C64 C65 C75 N7 174.5(2) . . . . ?
N6 C65 C75 C74 177.1(2) . . . . ?
C64 C65 C75 C74 -5.0(3) . . . . ?
C85 N8 C81 C82 0.0(4) . . . . ?
N8 C81 C82 C83 0.1(4) . . . . ?
C81 C82 C83 C84 -0.3(4) . . . . ?
C81 C82 C83 C63 178.1(2) . . . . ?
C62 C63 C83 C84 -147.1(3) . . . . ?
C64 C63 C83 C84 34.6(3) . . . . ?
C62 C63 C83 C82 34.6(3) . . . . ?
C64 C63 C83 C82 -143.7(2) . . . . ?
C82 C83 C84 C85 0.3(4) . . . . ?
C63 C83 C84 C85 -178.1(3) . . . . ?
C81 N8 C85 C84 0.0(5) . . . . ?
C83 C84 C85 N8 -0.2(5) . . . . ?
Cl2A C91A Cl1A Cl1A -117.8(14) . . . 3_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4^a N8 0.84(9) 1.82(9) 2.654(3) 172(7) 1_454 yes
N8 H8^b N4 0.96(9) 1.73(10) 2.654(3) 160(7) 1_656 yes

_refine_diff_density_max         1.206
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_gz1602_pl
_database_code_depnum_ccdc_archive 'CCDC 2284209'
loop_
_audit_author_name
_audit_author_address
'Michelle C. Neary'
;Hunter College, City University of New York
United States of America
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 Co N8, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C42 H31 B2 Co F8 N9'
_chemical_formula_weight         894.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

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

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

_cell_length_a                   8.7498(3)
_cell_length_b                   25.9051(8)
_cell_length_c                   8.5927(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.761(2)
_cell_angle_gamma                90
_cell_volume                     1947.49(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      74.39

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             910
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.192
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4816
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48092
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.705
_diffrn_reflns_theta_max         74.507
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             7602
_reflns_number_gt                6938
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_max     0.911
_reflns_Friedel_fraction_full    0.927

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²+0.2937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.083(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7602
_refine_ls_number_parameters     601
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.44409(9) 0.77275(2) 0.00877(9) 0.00939(19) Uani 1 1 d . . . . .
N1 N -0.5287(4) 0.74987(16) 0.2327(5) 0.0123(8) Uani 1 1 d . . . . .
N2 N -0.3988(4) 0.69934(14) 0.0089(5) 0.0108(8) Uani 1 1 d . . . . .
N3 N -0.3469(5) 0.76185(16) -0.2215(5) 0.0127(8) Uani 1 1 d . . . . .
N4 N -0.2680(6) 0.43017(17) 0.0164(6) 0.0296(11) Uani 1 1 d . . . . .
N5 N -0.6562(5) 0.76871(15) -0.0767(5) 0.0134(8) Uani 1 1 d . . . . .
N6 N -0.4898(4) 0.84346(15) 0.0062(5) 0.0120(8) Uani 1 1 d . . . . .
N7 N -0.2482(4) 0.80005(15) 0.0946(4) 0.0121(8) Uani 1 1 d . . . . .
N8 N -0.6587(7) 1.10894(18) -0.0191(7) 0.0325(12) Uani 1 1 d . . . . .
C11 C -0.6002(6) 0.77851(19) 0.3389(6) 0.0161(10) Uani 1 1 d . . . . .
H11A H -0.608416 0.814678 0.322564 0.019 Uiso 1 1 calc R U . . .
C12 C -0.6624(6) 0.7574(2) 0.4716(6) 0.0214(11) Uani 1 1 d . . . . .
H12A H -0.711873 0.778887 0.545158 0.026 Uiso 1 1 calc R U . . .
C13 C -0.6519(7) 0.7051(2) 0.4959(7) 0.0249(12) Uani 1 1 d . . . . .
H13A H -0.695654 0.689842 0.585458 0.030 Uiso 1 1 calc R U . . .
C14 C -0.5764(7) 0.6747(2) 0.3878(6) 0.0210(10) Uani 1 1 d . . . . .
H14A H -0.566247 0.638492 0.402790 0.025 Uiso 1 1 calc R U . . .
C15 C -0.5164(5) 0.69854(18) 0.2575(6) 0.0128(9) Uani 1 1 d . . . . .
C21 C -0.4378(5) 0.67013(18) 0.1323(5) 0.0116(9) Uani 1 1 d . . . . .
C22 C -0.4095(5) 0.61731(18) 0.1351(6) 0.0157(9) Uani 1 1 d . . . . .
H22A H -0.439020 0.597245 0.222232 0.019 Uiso 1 1 calc R U . . .
C23 C -0.3379(5) 0.59397(19) 0.0097(6) 0.0150(9) Uani 1 1 d . . . . .
C24 C -0.2950(5) 0.62474(18) -0.1166(6) 0.0140(9) Uani 1 1 d . . . . .
H24A H -0.243015 0.610148 -0.202478 0.017 Uiso 1 1 calc R U . . .
C25 C -0.3302(5) 0.67733(18) -0.1135(5) 0.0125(9) Uani 1 1 d . . . . .
C31 C -0.3269(5) 0.7966(2) -0.3339(6) 0.0145(9) Uani 1 1 d . . . . .
H31A H -0.358777 0.831210 -0.317356 0.017 Uiso 1 1 calc R U . . .
C32 C -0.2605(6) 0.7835(2) -0.4750(6) 0.0186(10) Uani 1 1 d . . . . .
H32A H -0.245958 0.808952 -0.553007 0.022 Uiso 1 1 calc R U . . .
C33 C -0.2164(6) 0.7332(2) -0.4997(6) 0.0187(10) Uani 1 1 d . . . . .
H33A H -0.172005 0.723392 -0.595614 0.022 Uiso 1 1 calc R U . . .
C34 C -0.2373(6) 0.69692(19) -0.3832(6) 0.0157(9) Uani 1 1 d . . . . .
H34A H -0.207670 0.662003 -0.398037 0.019 Uiso 1 1 calc R U . . .
C35 C -0.3018(5) 0.71250(18) -0.2452(5) 0.0109(8) Uani 1 1 d . . . . .
C41 C -0.1619(8) 0.4623(2) -0.0393(8) 0.0323(14) Uani 1 1 d . . . . .
H41A H -0.069243 0.447761 -0.075449 0.039 Uiso 1 1 calc R U . . .
C42 C -0.1791(6) 0.5156(2) -0.0476(7) 0.0238(11) Uani 1 1 d . . . . .
H42A H -0.101417 0.536598 -0.090776 0.029 Uiso 1 1 calc R U . . .
C43 C -0.3130(6) 0.53742(19) 0.0091(6) 0.0170(10) Uani 1 1 d . . . . .
C44 C -0.4227(6) 0.5044(2) 0.0680(7) 0.0214(11) Uani 1 1 d . . . . .
H44A H -0.514788 0.517853 0.109035 0.026 Uiso 1 1 calc R U . . .
C45 C -0.3970(7) 0.4516(2) 0.0667(7) 0.0256(12) Uani 1 1 d . . . . .
H45A H -0.475256 0.429492 0.103511 0.031 Uiso 1 1 calc R U . . .
C51 C -0.7364(6) 0.72600(18) -0.1107(6) 0.0154(10) Uani 1 1 d . . . . .
H51A H -0.691697 0.693234 -0.090178 0.018 Uiso 1 1 calc R U . . .
C52 C -0.8817(6) 0.7281(2) -0.1746(6) 0.0195(11) Uani 1 1 d . . . . .
H52A H -0.936609 0.697246 -0.196157 0.023 Uiso 1 1 calc R U . . .
C53 C -0.9466(6) 0.7758(2) -0.2069(7) 0.0204(11) Uani 1 1 d . . . . .
H53A H -1.045168 0.777919 -0.254229 0.025 Uiso 1 1 calc R U . . .
C54 C -0.8659(6) 0.8204(2) -0.1694(6) 0.0165(10) Uani 1 1 d . . . . .
H54A H -0.908893 0.853507 -0.188649 0.020 Uiso 1 1 calc R U . . .
C55 C -0.7225(5) 0.81558(18) -0.1037(5) 0.0129(9) Uani 1 1 d . . . . .
C61 C -0.6256(5) 0.85936(19) -0.0518(6) 0.0138(9) Uani 1 1 d . . . . .
C62 C -0.6643(6) 0.91075(19) -0.0556(6) 0.0169(9) Uani 1 1 d . . . . .
H62A H -0.760661 0.921445 -0.096487 0.020 Uiso 1 1 calc R U . . .
C63 C -0.5590(6) 0.94722(19) 0.0020(6) 0.0170(10) Uani 1 1 d . . . . .
C64 C -0.4188(6) 0.92976(19) 0.0624(6) 0.0163(10) Uani 1 1 d . . . . .
H64A H -0.346604 0.953618 0.103820 0.020 Uiso 1 1 calc R U . . .
C65 C -0.3865(5) 0.87780(18) 0.0612(5) 0.0123(9) Uani 1 1 d . . . . .
C71 C -0.1229(6) 0.77273(19) 0.1346(6) 0.0154(10) Uani 1 1 d . . . . .
H71A H -0.122639 0.736454 0.118468 0.019 Uiso 1 1 calc R U . . .
C72 C 0.0052(6) 0.7959(2) 0.1985(6) 0.0188(10) Uani 1 1 d . . . . .
H72A H 0.091455 0.775596 0.227150 0.023 Uiso 1 1 calc R U . . .
C73 C 0.0078(6) 0.8484(2) 0.2206(6) 0.0203(11) Uani 1 1 d . . . . .
H73A H 0.095024 0.864467 0.266261 0.024 Uiso 1 1 calc R U . . .
C74 C -0.1185(6) 0.8778(2) 0.1756(6) 0.0196(10) Uani 1 1 d . . . . .
H74A H -0.118353 0.914246 0.187508 0.023 Uiso 1 1 calc R U . . .
C75 C -0.2451(6) 0.85225(19) 0.1127(6) 0.0141(9) Uani 1 1 d . . . . .
C81 C -0.7675(8) 1.0739(2) 0.0081(8) 0.0321(14) Uani 1 1 d . . . . .
H81A H -0.868818 1.085975 0.023147 0.038 Uiso 1 1 calc R U . . .
C82 C -0.7420(7) 1.0212(2) 0.0158(8) 0.0283(12) Uani 1 1 d . . . . .
H82A H -0.823804 0.998023 0.034413 0.034 Uiso 1 1 calc R U . . .
C83 C -0.5940(6) 1.0030(2) -0.0043(6) 0.0194(10) Uani 1 1 d . . . . .
C84 C -0.4791(6) 1.0387(2) -0.0314(6) 0.0210(11) Uani 1 1 d . . . . .
H84A H -0.376571 1.027740 -0.044976 0.025 Uiso 1 1 calc R U . . .
C85 C -0.5164(7) 1.0907(2) -0.0385(7) 0.0258(12) Uani 1 1 d . . . . .
H85A H -0.437023 1.114744 -0.058108 0.031 Uiso 1 1 calc R U . . .
N9 N -0.0062(11) 0.6580(3) 0.2024(11) 0.075(3) Uani 1 1 d . . . . .
C91 C 0.0730(9) 0.6227(3) 0.1858(9) 0.0423(16) Uani 1 1 d . . . . .
C92 C 0.1681(8) 0.5779(3) 0.1691(9) 0.0422(16) Uani 1 1 d . . . . .
H92A H 0.208551 0.567576 0.271406 0.063 Uiso 1 1 calc R U . . .
H92B H 0.253054 0.585909 0.100024 0.063 Uiso 1 1 calc R U . . .
H92C H 0.107508 0.549544 0.124620 0.063 Uiso 1 1 calc R U . . .
B1 B 0.2015(10) 0.4160(3) 0.2235(10) 0.0374(17) Uani 1 1 d . . . . .
F11 F 0.2187(7) 0.4148(3) 0.0646(6) 0.0767(17) Uani 1 1 d . . . . .
F12 F 0.2075(9) 0.46581(18) 0.2731(8) 0.087(2) Uani 1 1 d . . . . .
F13 F 0.0636(6) 0.3951(2) 0.2656(9) 0.078(2) Uani 1 1 d . . . . .
F14 F 0.3183(5) 0.38758(15) 0.2911(6) 0.0520(11) Uani 1 1 d . . . . .
B2 B 0.8555(15) 0.0602(5) 0.2079(16) 0.0252(15) Uani 0.663(19) 1 d D U P A 1
F21 F 0.7152(9) 0.0659(6) 0.2711(10) 0.080(5) Uani 0.663(19) 1 d D . P A 1
F22 F 0.8743(13) 0.0116(3) 0.1486(13) 0.060(3) Uani 0.663(19) 1 d D . P A 1
F23 F 0.8640(16) 0.0951(5) 0.0876(18) 0.065(4) Uani 0.663(19) 1 d D . P A 1
F24 F 0.9700(16) 0.0701(5) 0.3153(16) 0.054(3) Uani 0.663(19) 1 d D . P A 1
B2A B 0.868(3) 0.0614(9) 0.212(3) 0.0252(15) Uani 0.337(19) 1 d D U P A 2
F21A F 0.797(3) 0.1010(8) 0.285(2) 0.074(8) Uani 0.337(19) 1 d D . P A 2
F22A F 0.786(3) 0.0173(7) 0.237(3) 0.072(9) Uani 0.337(19) 1 d D . P A 2
F23A F 0.875(3) 0.0747(12) 0.0578(18) 0.055(7) Uani 0.337(19) 1 d D . P A 2
F24A F 1.010(2) 0.0566(11) 0.279(3) 0.046(5) Uani 0.337(19) 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N6 1.875(4) . ?
Co1 N2 1.943(4) . ?
Co1 N7 1.987(4) . ?
Co1 N5 1.989(4) . ?
Co1 N1 2.154(4) . ?
Co1 N3 2.182(4) . ?
N1 C11 1.337(7) . ?
N1 C15 1.351(6) . ?
N2 C25 1.345(6) . ?
N2 C21 1.350(6) . ?
N3 C31 1.334(7) . ?
N3 C35 1.354(6) . ?
N4 C45 1.335(8) . ?
N4 C41 1.340(8) . ?
N5 C51 1.340(6) . ?
N5 C55 1.364(6) . ?
N6 C61 1.346(6) . ?
N6 C65 1.349(6) . ?
N7 C71 1.346(6) . ?
N7 C75 1.361(6) . ?
N8 C81 1.338(8) . ?
N8 C85 1.344(8) . ?
C11 C12 1.382(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.376(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.388(7) . ?
C14 H14A 0.9500 . ?
C15 C21 1.481(7) . ?
C21 C22 1.390(6) . ?
C22 C23 1.392(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.402(7) . ?
C23 C43 1.481(7) . ?
C24 C25 1.397(6) . ?
C24 H24A 0.9500 . ?
C25 C35 1.476(6) . ?
C31 C32 1.393(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.378(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.387(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.380(7) . ?
C34 H34A 0.9500 . ?
C41 C42 1.390(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.395(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.387(7) . ?
C44 C45 1.386(7) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C51 C52 1.379(8) . ?
C51 H51A 0.9500 . ?
C52 C53 1.386(8) . ?
C52 H52A 0.9500 . ?
C53 C54 1.391(8) . ?
C53 H53A 0.9500 . ?
C54 C55 1.375(7) . ?
C54 H54A 0.9500 . ?
C55 C61 1.481(7) . ?
C61 C62 1.374(7) . ?
C62 C63 1.405(7) . ?
C62 H62A 0.9500 . ?
C63 C64 1.400(7) . ?
C63 C83 1.477(7) . ?
C64 C65 1.375(7) . ?
C64 H64A 0.9500 . ?
C65 C75 1.467(7) . ?
C71 C72 1.378(8) . ?
C71 H71A 0.9500 . ?
C72 C73 1.372(8) . ?
C72 H72A 0.9500 . ?
C73 C74 1.393(7) . ?
C73 H73A 0.9500 . ?
C74 C75 1.393(7) . ?
C74 H74A 0.9500 . ?
C81 C82 1.384(8) . ?
C81 H81A 0.9500 . ?
C82 C83 1.392(8) . ?
C82 H82A 0.9500 . ?
C83 C84 1.389(8) . ?
C84 C85 1.386(8) . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9500 . ?
N9 C91 1.157(10) . ?
C91 C92 1.437(10) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
B1 F12 1.359(9) . ?
B1 F13 1.375(10) . ?
B1 F11 1.377(10) . ?
B1 F14 1.382(10) . ?
B2 F21 1.356(14) . ?
B2 F22 1.367(14) . ?
B2 F23 1.375(14) . ?
B2 F24 1.377(13) . ?
B2A F21A 1.35(2) . ?
B2A F22A 1.36(2) . ?
B2A F23A 1.37(2) . ?
B2A F24A 1.37(2) . ?

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
N6 Co1 N2 179.16(18) . . ?
N6 Co1 N7 80.78(17) . . ?
N2 Co1 N7 99.96(17) . . ?
N6 Co1 N5 81.33(16) . . ?
N2 Co1 N5 97.94(17) . . ?
N7 Co1 N5 162.10(16) . . ?
N6 Co1 N1 101.75(17) . . ?
N2 Co1 N1 78.62(16) . . ?
N7 Co1 N1 94.10(15) . . ?
N5 Co1 N1 89.15(16) . . ?
N6 Co1 N3 101.61(17) . . ?
N2 Co1 N3 77.99(16) . . ?
N7 Co1 N3 92.18(16) . . ?
N5 Co1 N3 91.79(16) . . ?
N1 Co1 N3 156.49(15) . . ?
C11 N1 C15 118.4(4) . . ?
C11 N1 Co1 128.8(3) . . ?
C15 N1 Co1 112.6(3) . . ?
C25 N2 C21 119.8(4) . . ?
C25 N2 Co1 120.5(3) . . ?
C21 N2 Co1 119.7(3) . . ?
C31 N3 C35 119.1(4) . . ?
C31 N3 Co1 128.7(3) . . ?
C35 N3 Co1 112.1(3) . . ?
C45 N4 C41 116.8(5) . . ?
C51 N5 C55 118.5(4) . . ?
C51 N5 Co1 127.4(3) . . ?
C55 N5 Co1 114.1(3) . . ?
C61 N6 C65 120.7(4) . . ?
C61 N6 Co1 119.4(3) . . ?
C65 N6 Co1 119.9(3) . . ?
C71 N7 C75 118.6(4) . . ?
C71 N7 Co1 127.1(3) . . ?
C75 N7 Co1 114.3(3) . . ?
C81 N8 C85 116.5(5) . . ?
N1 C11 C12 122.5(5) . . ?
N1 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 119.2(5) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C15 C14 C13 118.3(5) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
N1 C15 C14 122.4(4) . . ?
N1 C15 C21 114.3(4) . . ?
C14 C15 C21 123.3(4) . . ?
N2 C21 C22 121.2(4) . . ?
N2 C21 C15 114.6(4) . . ?
C22 C21 C15 124.1(4) . . ?
C21 C22 C23 119.7(4) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C24 118.7(4) . . ?
C22 C23 C43 120.0(4) . . ?
C24 C23 C43 121.2(4) . . ?
C25 C24 C23 118.6(4) . . ?
C25 C24 H24A 120.7 . . ?
C23 C24 H24A 120.7 . . ?
N2 C25 C24 121.9(4) . . ?
N2 C25 C35 114.8(4) . . ?
C24 C25 C35 123.2(4) . . ?
N3 C31 C32 121.8(5) . . ?
N3 C31 H31A 119.1 . . ?
C32 C31 H31A 119.1 . . ?
C33 C32 C31 119.1(5) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 119.3(5) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
C35 C34 C33 118.8(5) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
N3 C35 C34 121.9(4) . . ?
N3 C35 C25 114.5(4) . . ?
C34 C35 C25 123.6(4) . . ?
N4 C41 C42 124.1(5) . . ?
N4 C41 H41A 118.0 . . ?
C42 C41 H41A 118.0 . . ?
C41 C42 C43 118.4(5) . . ?
C41 C42 H42A 120.8 . . ?
C43 C42 H42A 120.8 . . ?
C44 C43 C42 117.8(5) . . ?
C44 C43 C23 120.4(5) . . ?
C42 C43 C23 121.8(5) . . ?
C45 C44 C43 119.5(5) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
N4 C45 C44 123.4(5) . . ?
N4 C45 H45A 118.3 . . ?
C44 C45 H45A 118.3 . . ?
N5 C51 C52 122.1(5) . . ?
N5 C51 H51A 119.0 . . ?
C52 C51 H51A 119.0 . . ?
C51 C52 C53 119.3(5) . . ?
C51 C52 H52A 120.4 . . ?
C53 C52 H52A 120.4 . . ?
C52 C53 C54 119.2(5) . . ?
C52 C53 H53A 120.4 . . ?
C54 C53 H53A 120.4 . . ?
C55 C54 C53 118.5(5) . . ?
C55 C54 H54A 120.7 . . ?
C53 C54 H54A 120.7 . . ?
N5 C55 C54 122.3(5) . . ?
N5 C55 C61 112.9(4) . . ?
C54 C55 C61 124.7(5) . . ?
N6 C61 C62 121.4(4) . . ?
N6 C61 C55 112.1(4) . . ?
C62 C61 C55 126.5(4) . . ?
C61 C62 C63 118.8(5) . . ?
C61 C62 H62A 120.6 . . ?
C63 C62 H62A 120.6 . . ?
C64 C63 C62 118.7(5) . . ?
C64 C63 C83 120.6(5) . . ?
C62 C63 C83 120.6(5) . . ?
C65 C64 C63 119.5(4) . . ?
C65 C64 H64A 120.3 . . ?
C63 C64 H64A 120.3 . . ?
N6 C65 C64 120.7(4) . . ?
N6 C65 C75 111.5(4) . . ?
C64 C65 C75 127.7(4) . . ?
N7 C71 C72 121.9(5) . . ?
N7 C71 H71A 119.1 . . ?
C72 C71 H71A 119.1 . . ?
C73 C72 C71 119.9(5) . . ?
C73 C72 H72A 120.0 . . ?
C71 C72 H72A 120.0 . . ?
C72 C73 C74 119.4(5) . . ?
C72 C73 H73A 120.3 . . ?
C74 C73 H73A 120.3 . . ?
C75 C74 C73 118.1(5) . . ?
C75 C74 H74A 120.9 . . ?
C73 C74 H74A 120.9 . . ?
N7 C75 C74 122.0(5) . . ?
N7 C75 C65 113.5(4) . . ?
C74 C75 C65 124.5(4) . . ?
N8 C81 C82 124.2(6) . . ?
N8 C81 H81A 117.9 . . ?
C82 C81 H81A 117.9 . . ?
C81 C82 C83 118.6(5) . . ?
C81 C82 H82A 120.7 . . ?
C83 C82 H82A 120.7 . . ?
C84 C83 C82 118.1(5) . . ?
C84 C83 C63 120.5(5) . . ?
C82 C83 C63 121.4(5) . . ?
C85 C84 C83 119.0(5) . . ?
C85 C84 H84A 120.5 . . ?
C83 C84 H84A 120.5 . . ?
N8 C85 C84 123.6(5) . . ?
N8 C85 H85A 118.2 . . ?
C84 C85 H85A 118.2 . . ?
N9 C91 C92 177.9(9) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
F12 B1 F13 108.8(7) . . ?
F12 B1 F11 109.2(6) . . ?
F13 B1 F11 111.1(8) . . ?
F12 B1 F14 110.5(7) . . ?
F13 B1 F14 109.0(6) . . ?
F11 B1 F14 108.3(6) . . ?
F21 B2 F22 111.3(12) . . ?
F21 B2 F23 106.7(12) . . ?
F22 B2 F23 108.4(11) . . ?
F21 B2 F24 111.4(12) . . ?
F22 B2 F24 109.3(11) . . ?
F23 B2 F24 109.6(12) . . ?
F21A B2A F22A 109(2) . . ?
F21A B2A F23A 106.7(19) . . ?
F22A B2A F23A 113(2) . . ?
F21A B2A F24A 107.1(19) . . ?
F22A B2A F24A 109(2) . . ?
F23A B2A F24A 112(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
N7 Co1 N6 C61 177.5(4) . . . . ?
N5 Co1 N6 C61 -2.9(4) . . . . ?
N1 Co1 N6 C61 -90.2(4) . . . . ?
N3 Co1 N6 C61 87.2(4) . . . . ?
N7 Co1 N6 C65 -2.1(4) . . . . ?
N5 Co1 N6 C65 177.6(4) . . . . ?
N1 Co1 N6 C65 90.3(4) . . . . ?
N3 Co1 N6 C65 -92.4(4) . . . . ?
C15 N1 C11 C12 -0.5(7) . . . . ?
Co1 N1 C11 C12 173.2(4) . . . . ?
N1 C11 C12 C13 -0.4(8) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C11 N1 C15 C14 0.7(7) . . . . ?
Co1 N1 C15 C14 -174.0(4) . . . . ?
C11 N1 C15 C21 179.1(4) . . . . ?
Co1 N1 C15 C21 4.4(5) . . . . ?
C13 C14 C15 N1 0.1(8) . . . . ?
C13 C14 C15 C21 -178.2(5) . . . . ?
C25 N2 C21 C22 -0.5(7) . . . . ?
Co1 N2 C21 C22 178.8(3) . . . . ?
C25 N2 C21 C15 -178.3(4) . . . . ?
Co1 N2 C21 C15 1.0(5) . . . . ?
N1 C15 C21 N2 -3.7(6) . . . . ?
C14 C15 C21 N2 174.6(5) . . . . ?
N1 C15 C21 C22 178.6(4) . . . . ?
C14 C15 C21 C22 -3.1(8) . . . . ?
N2 C21 C22 C23 0.9(7) . . . . ?
C15 C21 C22 C23 178.5(4) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C21 C22 C23 C43 -177.6(4) . . . . ?
C22 C23 C24 C25 -2.0(7) . . . . ?
C43 C23 C24 C25 176.0(4) . . . . ?
C21 N2 C25 C24 -1.1(7) . . . . ?
Co1 N2 C25 C24 179.5(3) . . . . ?
C21 N2 C25 C35 176.4(4) . . . . ?
Co1 N2 C25 C35 -3.0(5) . . . . ?
C23 C24 C25 N2 2.4(7) . . . . ?
C23 C24 C25 C35 -174.9(4) . . . . ?
C35 N3 C31 C32 -0.1(7) . . . . ?
Co1 N3 C31 C32 179.1(4) . . . . ?
N3 C31 C32 C33 0.9(7) . . . . ?
C31 C32 C33 C34 -0.8(8) . . . . ?
C32 C33 C34 C35 -0.1(8) . . . . ?
C31 N3 C35 C34 -0.8(7) . . . . ?
Co1 N3 C35 C34 179.9(4) . . . . ?
C31 N3 C35 C25 -179.7(4) . . . . ?
Co1 N3 C35 C25 1.0(5) . . . . ?
C33 C34 C35 N3 0.9(7) . . . . ?
C33 C34 C35 C25 179.7(5) . . . . ?
N2 C25 C35 N3 1.1(6) . . . . ?
C24 C25 C35 N3 178.5(4) . . . . ?
N2 C25 C35 C34 -177.8(4) . . . . ?
C24 C25 C35 C34 -0.4(7) . . . . ?
C45 N4 C41 C42 -0.1(10) . . . . ?
N4 C41 C42 C43 1.7(10) . . . . ?
C41 C42 C43 C44 -1.1(8) . . . . ?
C41 C42 C43 C23 177.8(5) . . . . ?
C22 C23 C43 C44 37.9(7) . . . . ?
C24 C23 C43 C44 -140.0(5) . . . . ?
C22 C23 C43 C42 -141.0(5) . . . . ?
C24 C23 C43 C42 41.1(7) . . . . ?
C42 C43 C44 C45 -0.9(8) . . . . ?
C23 C43 C44 C45 -179.8(5) . . . . ?
C41 N4 C45 C44 -2.1(9) . . . . ?
C43 C44 C45 N4 2.6(9) . . . . ?
C55 N5 C51 C52 1.3(7) . . . . ?
Co1 N5 C51 C52 -177.8(4) . . . . ?
N5 C51 C52 C53 0.9(8) . . . . ?
C51 C52 C53 C54 -2.2(8) . . . . ?
C52 C53 C54 C55 1.2(8) . . . . ?
C51 N5 C55 C54 -2.3(7) . . . . ?
Co1 N5 C55 C54 176.9(4) . . . . ?
C51 N5 C55 C61 176.3(4) . . . . ?
Co1 N5 C55 C61 -4.4(5) . . . . ?
C53 C54 C55 N5 1.1(7) . . . . ?
C53 C54 C55 C61 -177.4(5) . . . . ?
C65 N6 C61 C62 -0.7(7) . . . . ?
Co1 N6 C61 C62 179.8(4) . . . . ?
C65 N6 C61 C55 -179.2(4) . . . . ?
Co1 N6 C61 C55 1.2(5) . . . . ?
N5 C55 C61 N6 2.2(6) . . . . ?
C54 C55 C61 N6 -179.1(4) . . . . ?
N5 C55 C61 C62 -176.2(5) . . . . ?
C54 C55 C61 C62 2.4(8) . . . . ?
N6 C61 C62 C63 0.2(7) . . . . ?
C55 C61 C62 C63 178.5(5) . . . . ?
C61 C62 C63 C64 -0.5(7) . . . . ?
C61 C62 C63 C83 178.1(5) . . . . ?
C62 C63 C64 C65 1.2(8) . . . . ?
C83 C63 C64 C65 -177.4(5) . . . . ?
C61 N6 C65 C64 1.4(7) . . . . ?
Co1 N6 C65 C64 -179.0(4) . . . . ?
C61 N6 C65 C75 -177.8(4) . . . . ?
Co1 N6 C65 C75 1.8(5) . . . . ?
C63 C64 C65 N6 -1.7(7) . . . . ?
C63 C64 C65 C75 177.3(5) . . . . ?
C75 N7 C71 C72 2.5(7) . . . . ?
Co1 N7 C71 C72 -177.6(4) . . . . ?
N7 C71 C72 C73 -1.0(8) . . . . ?
C71 C72 C73 C74 -1.1(8) . . . . ?
C72 C73 C74 C75 1.5(8) . . . . ?
C71 N7 C75 C74 -2.1(7) . . . . ?
Co1 N7 C75 C74 178.1(4) . . . . ?
C71 N7 C75 C65 178.4(4) . . . . ?
Co1 N7 C75 C65 -1.4(5) . . . . ?
C73 C74 C75 N7 0.1(8) . . . . ?
C73 C74 C75 C65 179.5(5) . . . . ?
N6 C65 C75 N7 -0.1(6) . . . . ?
C64 C65 C75 N7 -179.2(5) . . . . ?
N6 C65 C75 C74 -179.6(5) . . . . ?
C64 C65 C75 C74 1.3(8) . . . . ?
C85 N8 C81 C82 -0.5(11) . . . . ?
N8 C81 C82 C83 0.7(11) . . . . ?
C81 C82 C83 C84 -0.1(9) . . . . ?
C81 C82 C83 C63 -179.8(6) . . . . ?
C64 C63 C83 C84 34.1(8) . . . . ?
C62 C63 C83 C84 -144.4(5) . . . . ?
C64 C63 C83 C82 -146.2(6) . . . . ?
C62 C63 C83 C82 35.2(8) . . . . ?
C82 C83 C84 C85 -0.4(8) . . . . ?
C63 C83 C84 C85 179.2(5) . . . . ?
C81 N8 C85 C84 -0.1(10) . . . . ?
C83 C84 C85 N8 0.6(9) . . . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_gz1617_sq
_database_code_depnum_ccdc_archive 'CCDC 2284210'
loop_
_audit_author_name
_audit_author_address
'Michelle C. Neary'
;Hunter College, City University of New York
United States of America
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H29 Fe N8, 3(B F4), [+ solvent]'
_chemical_formula_sum            'C40 H29 B3 F12 Fe N8'
_chemical_formula_weight         937.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.1345(6)
_cell_length_b                   15.9916(7)
_cell_length_c                   18.7291(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.142(3)
_cell_angle_gamma                90
_cell_volume                     4086.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9301
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      74.67

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.827
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79057
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_av_R_equivalents  0.1852
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.239
_diffrn_reflns_theta_max         72.104
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7970
_reflns_number_gt                6018
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+51.2030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7970
_refine_ls_number_parameters     615
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.1048
_refine_ls_wR_factor_ref         0.2263
_refine_ls_wR_factor_gt          0.2103
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.046 0.142 0.440 61 22 ' '
2 -0.046 0.357 0.940 61 22 ' '
3 0.046 0.645 0.061 60 21 ' '
4 0.046 0.855 0.561 60 21 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
; 
The unit cell contains four disordered solvent molecules that 
could not be modeled cleanly as either MeOH or DCM. They have 
instead been treated as a diffuse contribution to the overall 
scattering without specific atom positions by SQUEEZE/PLATON. 
See: (a) A.L.Spek (2005) PLATON, A Multipurpose Crystallographic 
Tool, Utrecht University, Utrecht, The Netherlands. 
(b) A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13. 
;

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
Fe1 Fe 0.33986(7) 0.60985(6) 0.71155(5) 0.0109(2) Uani 1 1 d . . . . .
N1 N 0.3476(4) 0.7330(3) 0.7237(2) 0.0144(10) Uani 1 1 d . . . . .
N2 N 0.4290(3) 0.6153(3) 0.8056(3) 0.0113(10) Uani 1 1 d . . . . .
N3 N 0.3571(3) 0.4890(3) 0.7318(3) 0.0140(10) Uani 1 1 d . . . . .
N4 N 0.8159(4) 0.6378(4) 1.1257(3) 0.0253(13) Uani 1 1 d D . . . .
H4 H 0.865(4) 0.643(5) 1.166(3) 0.030 Uiso 1 1 d D U . . .
N5 N 0.2133(4) 0.6138(3) 0.7373(3) 0.0179(11) Uani 1 1 d . . . . .
N6 N 0.2547(4) 0.6065(3) 0.6162(3) 0.0137(10) Uani 1 1 d . . . . .
N7 N 0.4384(4) 0.6059(3) 0.6537(2) 0.0128(10) Uani 1 1 d . . . . .
N8 N -0.0486(4) 0.6356(4) 0.2549(3) 0.0241(12) Uani 1 1 d . . . . .
C11 C 0.2945(4) 0.7898(4) 0.6779(3) 0.0166(12) Uani 1 1 d . . . . .
H11A H 0.253811 0.771859 0.631711 0.020 Uiso 1 1 calc R U . . .
C12 C 0.2968(5) 0.8734(4) 0.6955(4) 0.0248(15) Uani 1 1 d . . . . .
H12A H 0.257522 0.912339 0.662282 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3575(5) 0.9004(4) 0.7629(4) 0.0251(15) Uani 1 1 d . . . . .
H13A H 0.359179 0.957682 0.776595 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4155(5) 0.8418(4) 0.8096(3) 0.0182(13) Uani 1 1 d . . . . .
H14A H 0.459183 0.858807 0.854944 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4088(4) 0.7593(4) 0.7891(3) 0.0134(12) Uani 1 1 d . . . . .
C21 C 0.4614(4) 0.6902(4) 0.8343(3) 0.0112(11) Uani 1 1 d . . . . .
C22 C 0.5368(4) 0.6966(4) 0.8994(3) 0.0137(12) Uani 1 1 d . . . . .
H22A H 0.559703 0.749807 0.919191 0.016 Uiso 1 1 calc R U . . .
C23 C 0.5776(4) 0.6238(4) 0.9344(3) 0.0162(13) Uani 1 1 d . . . . .
C24 C 0.5410(4) 0.5465(4) 0.9049(3) 0.0153(12) Uani 1 1 d . . . . .
H24A H 0.566650 0.496154 0.929424 0.018 Uiso 1 1 calc R U . . .
C25 C 0.4667(4) 0.5437(4) 0.8396(3) 0.0113(11) Uani 1 1 d . . . . .
C31 C 0.3131(5) 0.4265(4) 0.6880(3) 0.0170(12) Uani 1 1 d . . . . .
H31A H 0.266957 0.439533 0.642618 0.020 Uiso 1 1 calc R U . . .
C32 C 0.3327(5) 0.3438(4) 0.7069(4) 0.0219(14) Uani 1 1 d . . . . .
H32A H 0.301353 0.300608 0.674438 0.026 Uiso 1 1 calc R U . . .
C33 C 0.3990(5) 0.3241(4) 0.7740(4) 0.0215(14) Uani 1 1 d . . . . .
H33A H 0.412956 0.267463 0.788292 0.026 Uiso 1 1 calc R U . . .
C34 C 0.4443(5) 0.3892(4) 0.8195(3) 0.0181(13) Uani 1 1 d . . . . .
H34A H 0.489632 0.377421 0.865660 0.022 Uiso 1 1 calc R U . . .
C35 C 0.4232(4) 0.4704(4) 0.7974(3) 0.0138(12) Uani 1 1 d . . . . .
C41 C 0.8108(5) 0.5755(5) 1.0777(4) 0.0282(16) Uani 1 1 d . . . . .
H41A H 0.861645 0.534877 1.087000 0.034 Uiso 1 1 calc R U . . .
C42 C 0.7347(5) 0.5680(4) 1.0154(4) 0.0252(15) Uani 1 1 d . . . . .
H42A H 0.732477 0.522723 0.982156 0.030 Uiso 1 1 calc R U . . .
C43 C 0.6605(4) 0.6281(4) 1.0018(3) 0.0165(13) Uani 1 1 d . . . . .
C44 C 0.6671(5) 0.6925(4) 1.0524(3) 0.0199(13) Uani 1 1 d . . . . .
H44A H 0.616853 0.733499 1.045096 0.024 Uiso 1 1 calc R U . . .
C45 C 0.7465(5) 0.6969(4) 1.1133(3) 0.0225(14) Uani 1 1 d . . . . .
H45A H 0.751981 0.742308 1.146879 0.027 Uiso 1 1 calc R U . . .
C51 C 0.2003(5) 0.6188(4) 0.8060(3) 0.0203(13) Uani 1 1 d . . . . .
H51A H 0.255885 0.615988 0.847399 0.024 Uiso 1 1 calc R U . . .
C52 C 0.1074(5) 0.6279(5) 0.8181(4) 0.0281(16) Uani 1 1 d . . . . .
H52A H 0.100030 0.632935 0.866938 0.034 Uiso 1 1 calc R U . . .
C53 C 0.0261(5) 0.6294(5) 0.7577(4) 0.0320(17) Uani 1 1 d . . . . .
H53A H -0.037746 0.634841 0.764761 0.038 Uiso 1 1 calc R U . . .
C54 C 0.0387(5) 0.6230(5) 0.6871(4) 0.0253(15) Uani 1 1 d . . . . .
H54A H -0.016299 0.623695 0.645187 0.030 Uiso 1 1 calc R U . . .
C55 C 0.1325(4) 0.6157(4) 0.6784(3) 0.0150(12) Uani 1 1 d . . . . .
C61 C 0.1572(4) 0.6125(4) 0.6065(3) 0.0142(12) Uani 1 1 d . . . . .
C62 C 0.0927(4) 0.6160(4) 0.5365(3) 0.0159(12) Uani 1 1 d . . . . .
H62A H 0.024030 0.620136 0.530594 0.019 Uiso 1 1 calc R U . . .
C63 C 0.1312(4) 0.6134(4) 0.4747(3) 0.0173(13) Uani 1 1 d . . . . .
C64 C 0.2325(4) 0.6073(4) 0.4853(3) 0.0156(12) Uani 1 1 d . . . . .
H64A H 0.260253 0.605105 0.444253 0.019 Uiso 1 1 calc R U . . .
C65 C 0.2917(4) 0.6044(4) 0.5571(3) 0.0148(12) Uani 1 1 d . . . . .
C71 C 0.5375(4) 0.6043(4) 0.6793(3) 0.0155(12) Uani 1 1 d . . . . .
H71A H 0.565852 0.607212 0.731129 0.019 Uiso 1 1 calc R U . . .
C72 C 0.5991(4) 0.5987(4) 0.6328(3) 0.0173(13) Uani 1 1 d . . . . .
H72A H 0.668125 0.597471 0.652806 0.021 Uiso 1 1 calc R U . . .
C73 C 0.5594(4) 0.5948(4) 0.5566(3) 0.0189(13) Uani 1 1 d . . . . .
H73A H 0.600425 0.591621 0.523798 0.023 Uiso 1 1 calc R U . . .
C74 C 0.4582(5) 0.5957(4) 0.5301(3) 0.0199(14) Uani 1 1 d . . . . .
H74A H 0.428803 0.592429 0.478412 0.024 Uiso 1 1 calc R U . . .
C75 C 0.3999(4) 0.6013(4) 0.5788(3) 0.0150(12) Uani 1 1 d . . . . .
C81 C 0.0324(5) 0.5873(5) 0.2694(4) 0.0286(16) Uani 1 1 d . . . . .
H81A H 0.049914 0.559276 0.229925 0.034 Uiso 1 1 calc R U . . .
C82 C 0.0903(5) 0.5780(5) 0.3407(3) 0.0254(15) Uani 1 1 d . . . . .
H82A H 0.146144 0.542573 0.350074 0.031 Uiso 1 1 calc R U . . .
C83 C 0.0677(4) 0.6195(4) 0.3982(3) 0.0174(13) Uani 1 1 d . . . . .
C84 C -0.0169(5) 0.6696(4) 0.3828(3) 0.0226(14) Uani 1 1 d . . . . .
H84A H -0.035578 0.698427 0.421370 0.027 Uiso 1 1 calc R U . . .
C85 C -0.0721(5) 0.6760(4) 0.3105(3) 0.0228(14) Uani 1 1 d . . . . .
H85A H -0.128796 0.710486 0.299671 0.027 Uiso 1 1 calc R U . . .
B1 B 0.8048(6) 0.8689(5) 1.0108(4) 0.0230(16) Uani 1 1 d . . . . .
F11 F 0.8653(3) 0.7989(3) 1.0272(3) 0.0514(14) Uani 1 1 d . . . . .
F12 F 0.7941(3) 0.9030(4) 1.0753(2) 0.0512(14) Uani 1 1 d . . . . .
F13 F 0.7132(3) 0.8463(3) 0.9662(2) 0.0321(10) Uani 1 1 d . . . . .
F14 F 0.8483(3) 0.9254(3) 0.9730(2) 0.0299(9) Uani 1 1 d . . . . .
B2 B 0.3379(6) 0.8140(5) 0.4901(4) 0.0233(16) Uani 1 1 d . . . . .
F21 F 0.2457(3) 0.8198(3) 0.5035(2) 0.0454(12) Uani 1 1 d . . . . .
F22 F 0.3662(3) 0.8916(3) 0.4706(2) 0.0360(10) Uani 1 1 d . . . . .
F23 F 0.3353(3) 0.7571(3) 0.4344(2) 0.0336(10) Uani 1 1 d . . . . .
F24 F 0.4049(3) 0.7867(3) 0.5552(2) 0.0375(11) Uani 1 1 d . . . . .
B3 B -0.2097(6) 0.8936(6) 0.3115(5) 0.0232(16) Uani 0.913(6) 1 d D U P A 1
F31 F -0.1299(4) 0.8752(5) 0.3688(3) 0.063(2) Uani 0.913(6) 1 d D U P A 1
F32 F -0.2309(4) 0.8265(3) 0.2646(3) 0.0466(15) Uani 0.913(6) 1 d D U P A 1
F33 F -0.1852(4) 0.9578(3) 0.2679(3) 0.0446(14) Uani 0.913(6) 1 d D U P A 1
F34 F -0.2903(4) 0.9187(5) 0.3318(3) 0.0462(16) Uani 0.913(6) 1 d D U P A 1
B3A B -0.194(3) 0.912(3) 0.380(2) 0.042(7) Uani 0.087(6) 1 d D U P A 2
F31A F -0.156(5) 0.942(4) 0.451(2) 0.091(14) Uani 0.087(6) 1 d D U P A 2
F32A F -0.178(3) 0.828(2) 0.381(2) 0.034(8) Uani 0.087(6) 1 d D U P A 2
F33A F -0.144(4) 0.950(3) 0.332(3) 0.0446(14) Uani 0.087(6) 1 d D U P A 2
F34A F -0.291(3) 0.926(5) 0.350(4) 0.0462(16) Uani 0.087(6) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N6 1.876(5) . ?
Fe1 N2 1.882(5) . ?
Fe1 N5 1.972(5) . ?
Fe1 N3 1.972(5) . ?
Fe1 N7 1.976(5) . ?
Fe1 N1 1.982(5) . ?
N1 C11 1.337(8) . ?
N1 C15 1.368(7) . ?
N2 C21 1.342(7) . ?
N2 C25 1.350(7) . ?
N3 C31 1.338(8) . ?
N3 C35 1.368(7) . ?
N4 C41 1.331(9) . ?
N4 C45 1.338(9) . ?
N4 H4 0.88(2) . ?
N5 C51 1.349(8) . ?
N5 C55 1.365(8) . ?
N6 C65 1.342(7) . ?
N6 C61 1.345(7) . ?
N7 C71 1.358(8) . ?
N7 C75 1.367(7) . ?
N8 C85 1.338(9) . ?
N8 C81 1.349(9) . ?
C11 C12 1.376(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.395(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.394(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.371(8) . ?
C14 H14A 0.9500 . ?
C15 C21 1.471(8) . ?
C21 C22 1.398(8) . ?
C22 C23 1.387(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.397(9) . ?
C23 C43 1.482(8) . ?
C24 C25 1.390(8) . ?
C24 H24A 0.9500 . ?
C25 C35 1.456(8) . ?
C31 C32 1.379(9) . ?
C31 H31A 0.9500 . ?
C32 C33 1.393(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.373(8) . ?
C34 H34A 0.9500 . ?
C41 C42 1.370(9) . ?
C41 H41A 0.9500 . ?
C42 C43 1.396(9) . ?
C42 H42A 0.9500 . ?
C43 C44 1.387(9) . ?
C44 C45 1.378(8) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C51 C52 1.397(9) . ?
C51 H51A 0.9500 . ?
C52 C53 1.386(10) . ?
C52 H52A 0.9500 . ?
C53 C54 1.384(9) . ?
C53 H53A 0.9500 . ?
C54 C55 1.383(8) . ?
C54 H54A 0.9500 . ?
C55 C61 1.478(8) . ?
C61 C62 1.389(8) . ?
C62 C63 1.402(8) . ?
C62 H62A 0.9500 . ?
C63 C64 1.397(8) . ?
C63 C83 1.482(8) . ?
C64 C65 1.387(8) . ?
C64 H64A 0.9500 . ?
C65 C75 1.477(8) . ?
C71 C72 1.386(8) . ?
C71 H71A 0.9500 . ?
C72 C73 1.390(8) . ?
C72 H72A 0.9500 . ?
C73 C74 1.387(9) . ?
C73 H73A 0.9500 . ?
C74 C75 1.383(8) . ?
C74 H74A 0.9500 . ?
C81 C82 1.380(9) . ?
C81 H81A 0.9500 . ?
C82 C83 1.372(9) . ?
C82 H82A 0.9500 . ?
C83 C84 1.405(9) . ?
C84 C85 1.380(9) . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9500 . ?
B1 F12 1.369(9) . ?
B1 F14 1.388(9) . ?
B1 F11 1.393(9) . ?
B1 F13 1.393(8) . ?
B2 F23 1.378(9) . ?
B2 F22 1.382(9) . ?
B2 F21 1.392(9) . ?
B2 F24 1.404(8) . ?
B3 F34 1.354(9) . ?
B3 F32 1.368(10) . ?
B3 F31 1.370(9) . ?
B3 F33 1.410(10) . ?
B3A F34A 1.36(2) . ?
B3A F31A 1.37(2) . ?
B3A F32A 1.37(2) . ?
B3A F33A 1.41(2) . ?

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
N6 Fe1 N2 177.7(2) . . ?
N6 Fe1 N5 80.6(2) . . ?
N2 Fe1 N5 101.4(2) . . ?
N6 Fe1 N3 99.9(2) . . ?
N2 Fe1 N3 81.2(2) . . ?
N5 Fe1 N3 93.4(2) . . ?
N6 Fe1 N7 81.2(2) . . ?
N2 Fe1 N7 96.9(2) . . ?
N5 Fe1 N7 161.7(2) . . ?
N3 Fe1 N7 90.2(2) . . ?
N6 Fe1 N1 98.0(2) . . ?
N2 Fe1 N1 81.0(2) . . ?
N5 Fe1 N1 88.1(2) . . ?
N3 Fe1 N1 162.02(19) . . ?
N7 Fe1 N1 94.0(2) . . ?
C11 N1 C15 118.8(5) . . ?
C11 N1 Fe1 126.7(4) . . ?
C15 N1 Fe1 114.3(4) . . ?
C21 N2 C25 121.1(5) . . ?
C21 N2 Fe1 119.4(4) . . ?
C25 N2 Fe1 119.1(4) . . ?
C31 N3 C35 119.1(5) . . ?
C31 N3 Fe1 126.8(4) . . ?
C35 N3 Fe1 114.0(4) . . ?
C41 N4 C45 120.2(6) . . ?
C41 N4 H4 122(5) . . ?
C45 N4 H4 117(5) . . ?
C51 N5 C55 118.4(5) . . ?
C51 N5 Fe1 126.4(4) . . ?
C55 N5 Fe1 115.1(4) . . ?
C65 N6 C61 119.8(5) . . ?
C65 N6 Fe1 119.6(4) . . ?
C61 N6 Fe1 120.4(4) . . ?
C71 N7 C75 117.3(5) . . ?
C71 N7 Fe1 128.1(4) . . ?
C75 N7 Fe1 114.5(4) . . ?
C85 N8 C81 119.4(5) . . ?
N1 C11 C12 122.2(6) . . ?
N1 C11 H11A 118.9 . . ?
C12 C11 H11A 118.9 . . ?
C11 C12 C13 119.2(6) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C14 C13 C12 118.8(6) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
C15 C14 C13 119.0(6) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
N1 C15 C14 121.9(5) . . ?
N1 C15 C21 113.0(5) . . ?
C14 C15 C21 125.0(5) . . ?
N2 C21 C22 121.1(5) . . ?
N2 C21 C15 111.8(5) . . ?
C22 C21 C15 127.1(5) . . ?
C23 C22 C21 118.6(5) . . ?
C23 C22 H22A 120.7 . . ?
C21 C22 H22A 120.7 . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 C43 120.1(6) . . ?
C24 C23 C43 120.4(5) . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
N2 C25 C24 120.1(5) . . ?
N2 C25 C35 111.6(5) . . ?
C24 C25 C35 128.2(5) . . ?
N3 C31 C32 122.0(6) . . ?
N3 C31 H31A 119.0 . . ?
C32 C31 H31A 119.0 . . ?
C31 C32 C33 119.4(6) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C34 C33 C32 118.5(6) . . ?
C34 C33 H33A 120.8 . . ?
C32 C33 H33A 120.8 . . ?
C35 C34 C33 119.6(6) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
N3 C35 C34 121.3(5) . . ?
N3 C35 C25 113.9(5) . . ?
C34 C35 C25 124.8(5) . . ?
N4 C41 C42 122.2(7) . . ?
N4 C41 H41A 118.9 . . ?
C42 C41 H41A 118.9 . . ?
C41 C42 C43 118.7(6) . . ?
C41 C42 H42A 120.6 . . ?
C43 C42 H42A 120.6 . . ?
C44 C43 C42 118.2(6) . . ?
C44 C43 C23 120.9(6) . . ?
C42 C43 C23 120.9(6) . . ?
C45 C44 C43 120.0(6) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
N4 C45 C44 120.6(6) . . ?
N4 C45 H45A 119.7 . . ?
C44 C45 H45A 119.7 . . ?
N5 C51 C52 122.0(6) . . ?
N5 C51 H51A 119.0 . . ?
C52 C51 H51A 119.0 . . ?
C53 C52 C51 118.9(6) . . ?
C53 C52 H52A 120.6 . . ?
C51 C52 H52A 120.6 . . ?
C54 C53 C52 119.5(7) . . ?
C54 C53 H53A 120.2 . . ?
C52 C53 H53A 120.2 . . ?
C55 C54 C53 119.0(6) . . ?
C55 C54 H54A 120.5 . . ?
C53 C54 H54A 120.5 . . ?
N5 C55 C54 122.2(5) . . ?
N5 C55 C61 112.9(5) . . ?
C54 C55 C61 124.9(5) . . ?
N6 C61 C62 121.8(5) . . ?
N6 C61 C55 110.9(5) . . ?
C62 C61 C55 127.3(5) . . ?
C61 C62 C63 118.5(5) . . ?
C61 C62 H62A 120.8 . . ?
C63 C62 H62A 120.8 . . ?
C64 C63 C62 119.3(5) . . ?
C64 C63 C83 118.8(5) . . ?
C62 C63 C83 121.9(5) . . ?
C65 C64 C63 118.4(5) . . ?
C65 C64 H64A 120.8 . . ?
C63 C64 H64A 120.8 . . ?
N6 C65 C64 122.2(5) . . ?
N6 C65 C75 111.8(5) . . ?
C64 C65 C75 125.9(5) . . ?
N7 C71 C72 122.6(5) . . ?
N7 C71 H71A 118.7 . . ?
C72 C71 H71A 118.7 . . ?
C71 C72 C73 119.8(6) . . ?
C71 C72 H72A 120.1 . . ?
C73 C72 H72A 120.1 . . ?
C74 C73 C72 117.9(6) . . ?
C74 C73 H73A 121.0 . . ?
C72 C73 H73A 121.0 . . ?
C75 C74 C73 120.1(6) . . ?
C75 C74 H74A 120.0 . . ?
C73 C74 H74A 120.0 . . ?
N7 C75 C74 122.3(5) . . ?
N7 C75 C65 112.8(5) . . ?
C74 C75 C65 124.9(5) . . ?
N8 C81 C82 120.8(6) . . ?
N8 C81 H81A 119.6 . . ?
C82 C81 H81A 119.6 . . ?
C83 C82 C81 120.5(6) . . ?
C83 C82 H82A 119.8 . . ?
C81 C82 H82A 119.8 . . ?
C82 C83 C84 118.4(5) . . ?
C82 C83 C63 121.4(6) . . ?
C84 C83 C63 120.2(6) . . ?
C85 C84 C83 118.4(6) . . ?
C85 C84 H84A 120.8 . . ?
C83 C84 H84A 120.8 . . ?
N8 C85 C84 122.4(6) . . ?
N8 C85 H85A 118.8 . . ?
C84 C85 H85A 118.8 . . ?
F12 B1 F14 110.9(6) . . ?
F12 B1 F11 109.2(6) . . ?
F14 B1 F11 107.9(6) . . ?
F12 B1 F13 109.4(6) . . ?
F14 B1 F13 109.2(5) . . ?
F11 B1 F13 110.2(6) . . ?
F23 B2 F22 110.2(6) . . ?
F23 B2 F21 109.8(6) . . ?
F22 B2 F21 109.6(6) . . ?
F23 B2 F24 109.3(6) . . ?
F22 B2 F24 109.4(6) . . ?
F21 B2 F24 108.4(6) . . ?
F34 B3 F32 110.7(7) . . ?
F34 B3 F31 115.1(7) . . ?
F32 B3 F31 109.5(7) . . ?
F34 B3 F33 107.4(7) . . ?
F32 B3 F33 104.1(6) . . ?
F31 B3 F33 109.5(7) . . ?
F34A B3A F31A 116(3) . . ?
F34A B3A F32A 108(3) . . ?
F31A B3A F32A 108(3) . . ?
F34A B3A F33A 106(3) . . ?
F31A B3A F33A 109(3) . . ?
F32A B3A F33A 108(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Fe1 N2 C21 -90.9(4) . . . . ?
N3 Fe1 N2 C21 177.4(4) . . . . ?
N7 Fe1 N2 C21 88.3(4) . . . . ?
N1 Fe1 N2 C21 -4.7(4) . . . . ?
N5 Fe1 N2 C25 95.9(4) . . . . ?
N3 Fe1 N2 C25 4.2(4) . . . . ?
N7 Fe1 N2 C25 -85.0(4) . . . . ?
N1 Fe1 N2 C25 -177.9(4) . . . . ?
N5 Fe1 N6 C65 178.6(5) . . . . ?
N3 Fe1 N6 C65 -89.6(5) . . . . ?
N7 Fe1 N6 C65 -0.9(5) . . . . ?
N1 Fe1 N6 C65 91.9(5) . . . . ?
N5 Fe1 N6 C61 3.5(5) . . . . ?
N3 Fe1 N6 C61 95.4(5) . . . . ?
N7 Fe1 N6 C61 -176.0(5) . . . . ?
N1 Fe1 N6 C61 -83.2(5) . . . . ?
C15 N1 C11 C12 -2.2(9) . . . . ?
Fe1 N1 C11 C12 172.0(5) . . . . ?
N1 C11 C12 C13 0.9(10) . . . . ?
C11 C12 C13 C14 1.3(11) . . . . ?
C12 C13 C14 C15 -2.2(10) . . . . ?
C11 N1 C15 C14 1.3(9) . . . . ?
Fe1 N1 C15 C14 -173.6(5) . . . . ?
C11 N1 C15 C21 179.1(5) . . . . ?
Fe1 N1 C15 C21 4.2(6) . . . . ?
C13 C14 C15 N1 0.9(10) . . . . ?
C13 C14 C15 C21 -176.6(6) . . . . ?
C25 N2 C21 C22 1.4(8) . . . . ?
Fe1 N2 C21 C22 -171.6(4) . . . . ?
C25 N2 C21 C15 -178.9(5) . . . . ?
Fe1 N2 C21 C15 8.0(6) . . . . ?
N1 C15 C21 N2 -7.6(7) . . . . ?
C14 C15 C21 N2 170.1(6) . . . . ?
N1 C15 C21 C22 172.0(6) . . . . ?
C14 C15 C21 C22 -10.2(10) . . . . ?
N2 C21 C22 C23 -0.4(9) . . . . ?
C15 C21 C22 C23 180.0(6) . . . . ?
C21 C22 C23 C24 -1.5(9) . . . . ?
C21 C22 C23 C43 177.4(5) . . . . ?
C22 C23 C24 C25 2.3(9) . . . . ?
C43 C23 C24 C25 -176.6(5) . . . . ?
C21 N2 C25 C24 -0.6(8) . . . . ?
Fe1 N2 C25 C24 172.5(4) . . . . ?
C21 N2 C25 C35 -178.0(5) . . . . ?
Fe1 N2 C25 C35 -4.9(6) . . . . ?
C23 C24 C25 N2 -1.3(9) . . . . ?
C23 C24 C25 C35 175.6(6) . . . . ?
C35 N3 C31 C32 -0.4(9) . . . . ?
Fe1 N3 C31 C32 178.2(5) . . . . ?
N3 C31 C32 C33 1.1(10) . . . . ?
C31 C32 C33 C34 -0.8(10) . . . . ?
C32 C33 C34 C35 -0.2(10) . . . . ?
C31 N3 C35 C34 -0.7(9) . . . . ?
Fe1 N3 C35 C34 -179.4(5) . . . . ?
C31 N3 C35 C25 179.4(5) . . . . ?
Fe1 N3 C35 C25 0.6(6) . . . . ?
C33 C34 C35 N3 1.0(9) . . . . ?
C33 C34 C35 C25 -179.1(6) . . . . ?
N2 C25 C35 N3 2.5(7) . . . . ?
C24 C25 C35 N3 -174.6(6) . . . . ?
N2 C25 C35 C34 -177.4(6) . . . . ?
C24 C25 C35 C34 5.4(10) . . . . ?
C45 N4 C41 C42 -1.4(11) . . . . ?
N4 C41 C42 C43 0.4(11) . . . . ?
C41 C42 C43 C44 -0.4(10) . . . . ?
C41 C42 C43 C23 178.8(6) . . . . ?
C22 C23 C43 C44 34.3(9) . . . . ?
C24 C23 C43 C44 -146.8(6) . . . . ?
C22 C23 C43 C42 -144.9(6) . . . . ?
C24 C23 C43 C42 34.0(9) . . . . ?
C42 C43 C44 C45 1.4(9) . . . . ?
C23 C43 C44 C45 -177.8(6) . . . . ?
C41 N4 C45 C44 2.5(10) . . . . ?
C43 C44 C45 N4 -2.5(10) . . . . ?
C55 N5 C51 C52 -1.7(10) . . . . ?
Fe1 N5 C51 C52 174.8(5) . . . . ?
N5 C51 C52 C53 1.9(11) . . . . ?
C51 C52 C53 C54 -0.8(12) . . . . ?
C52 C53 C54 C55 -0.3(12) . . . . ?
C51 N5 C55 C54 0.5(10) . . . . ?
Fe1 N5 C55 C54 -176.5(5) . . . . ?
C51 N5 C55 C61 178.2(6) . . . . ?
Fe1 N5 C55 C61 1.2(7) . . . . ?
C53 C54 C55 N5 0.5(11) . . . . ?
C53 C54 C55 C61 -176.9(7) . . . . ?
C65 N6 C61 C62 0.4(9) . . . . ?
Fe1 N6 C61 C62 175.5(5) . . . . ?
C65 N6 C61 C55 -178.8(6) . . . . ?
Fe1 N6 C61 C55 -3.7(7) . . . . ?
N5 C55 C61 N6 1.4(8) . . . . ?
C54 C55 C61 N6 179.0(6) . . . . ?
N5 C55 C61 C62 -177.7(6) . . . . ?
C54 C55 C61 C62 -0.1(11) . . . . ?
N6 C61 C62 C63 -0.1(10) . . . . ?
C55 C61 C62 C63 178.9(6) . . . . ?
C61 C62 C63 C64 0.1(10) . . . . ?
C61 C62 C63 C83 -178.1(6) . . . . ?
C62 C63 C64 C65 -0.3(10) . . . . ?
C83 C63 C64 C65 177.9(6) . . . . ?
C61 N6 C65 C64 -0.7(10) . . . . ?
Fe1 N6 C65 C64 -175.8(5) . . . . ?
C61 N6 C65 C75 177.6(5) . . . . ?
Fe1 N6 C65 C75 2.5(7) . . . . ?
C63 C64 C65 N6 0.6(10) . . . . ?
C63 C64 C65 C75 -177.4(6) . . . . ?
C75 N7 C71 C72 0.2(9) . . . . ?
Fe1 N7 C71 C72 177.8(5) . . . . ?
N7 C71 C72 C73 0.3(10) . . . . ?
C71 C72 C73 C74 -0.8(9) . . . . ?
C72 C73 C74 C75 0.8(10) . . . . ?
C71 N7 C75 C74 -0.2(9) . . . . ?
Fe1 N7 C75 C74 -178.1(5) . . . . ?
C71 N7 C75 C65 -179.4(5) . . . . ?
Fe1 N7 C75 C65 2.7(7) . . . . ?
C73 C74 C75 N7 -0.3(10) . . . . ?
C73 C74 C75 C65 178.8(6) . . . . ?
N6 C65 C75 N7 -3.2(8) . . . . ?
C64 C65 C75 N7 174.9(6) . . . . ?
N6 C65 C75 C74 177.6(6) . . . . ?
C64 C65 C75 C74 -4.2(11) . . . . ?
C85 N8 C81 C82 1.2(11) . . . . ?
N8 C81 C82 C83 -1.6(12) . . . . ?
C81 C82 C83 C84 1.7(11) . . . . ?
C81 C82 C83 C63 -177.2(7) . . . . ?
C64 C63 C83 C82 34.9(10) . . . . ?
C62 C63 C83 C82 -146.9(7) . . . . ?
C64 C63 C83 C84 -144.0(7) . . . . ?
C62 C63 C83 C84 34.2(10) . . . . ?
C82 C83 C84 C85 -1.3(10) . . . . ?
C63 C83 C84 C85 177.6(6) . . . . ?
C81 N8 C85 C84 -0.8(11) . . . . ?
C83 C84 C85 N8 0.9(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 N8 0.88(2) 1.80(3) 2.665(7) 167(8) 1_656 yes

_refine_diff_density_max         0.830
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.121



