#------------------------------------------------------------------------------
#$Date: 2025-08-21 02:07:32 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301841 $
#$URL: svn://www.crystallography.net/cod/cif/4/35/07/4350786.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4350786
loop_
_publ_author_name
'Rajak, Sanil'
Chair,Khaoula
'Rana, Love Karan'
'Kaur, Prabhjyot'
'Maris, Thierry'
'Duong, Adam'
_publ_section_title
;
 Amidine/Amidinate Cobalt Complexes: One-Pot Synthesis, Mechanism, and
 Photocatalytic Application for Hydrogen Production
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14910
_journal_page_last               14919
_journal_paper_doi               10.1021/acs.inorgchem.0c01495
_journal_volume                  59
_journal_year                    2020
_chemical_formula_moiety         'C30 H24 Co N14, 4(C7 H5 N), C4 H10 O, B F4'
_chemical_formula_sum            'C62 H54 B Co F4 N18 O'
_chemical_formula_weight         1212.97
_chemical_name_systematic
;
N'-[4-amino-6-(pyridin-2-yl)-1,3,5-triazin-2-yl]benzenecarboximidamide)
-(N-[4-amino-6-(pyridin-2-yl)-1,3,5-triazin-2-yl]benzenecarboximidamido)-cobalt 
diperchlorate benzonitrile ethyl acetate solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.308(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3280(3)
_cell_length_b                   20.9629(5)
_cell_length_c                   23.1256(5)
_cell_measurement_reflns_used    9473
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.678
_cell_measurement_theta_min      2.475
_cell_volume                     5976.3(2)
_computing_cell_refinement
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            128409
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.727
_diffrn_reflns_theta_min         2.475
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0917 before and 0.0468 after correction. 
The Ratio of minimum to maximum transmission is 0.9064. 
The λ/2 correction factor is Not present.'
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       Blcok
_exptl_crystal_F_000             2512
_exptl_crystal_recrystallization_method 'crystallized from EtOAc/Cyanobenzene'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00367(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         13741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0524P)²+1.6383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12869
_reflns_number_total             13741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ada122b.cif
_cod_data_source_block           ada122b
_cod_database_code               4350786
_cod_database_fobs_code          4350786
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
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 0.91535(2) 0.69432(2) 0.42746(2) 0.01407(5) Uani 1 1 d . . . . .
N1 N 1.01206(7) 0.62013(4) 0.42272(4) 0.01696(17) Uani 1 1 d . . . . .
N2 N 0.93636(8) 0.69726(4) 0.34619(4) 0.01628(18) Uani 1 1 d . . . . .
N3 N 0.92832(8) 0.74073(4) 0.25190(4) 0.01920(18) Uani 1 1 d . . . . .
N4 N 1.02143(8) 0.64141(4) 0.26946(4) 0.01964(18) Uani 1 1 d . . . . .
N5 N 1.00242(9) 0.68250(5) 0.17794(4) 0.0251(2) Uani 1 1 d . . . . .
N6 N 0.84536(8) 0.79539(4) 0.32419(4) 0.01921(18) Uani 1 1 d . . . . .
N7 N 0.82186(8) 0.76472(4) 0.42259(4) 0.01807(18) Uani 1 1 d . . . . .
N8 N 0.78968(7) 0.63586(4) 0.42477(4) 0.01746(18) Uani 1 1 d . . . . .
N9 N 0.89434(7) 0.68763(4) 0.50861(4) 0.01562(17) Uani 1 1 d . . . . .
N10 N 0.92562(8) 0.70918(5) 0.60739(4) 0.02018(19) Uani 1 1 d . . . . .
N11 N 0.79035(7) 0.63283(4) 0.57923(4) 0.01790(18) Uani 1 1 d . . . . .
N12 N 1.02921(8) 0.76143(5) 0.54199(4) 0.02136(19) Uani 1 1 d . . . . .
N13 N 0.82718(9) 0.65476(5) 0.67496(4) 0.0238(2) Uani 1 1 d . . . . .
N14 N 1.03448(8) 0.74905(4) 0.43951(4) 0.01827(18) Uani 1 1 d . . . . .
C1 C 1.05043(9) 0.58440(5) 0.46616(5) 0.0203(2) Uani 1 1 d . . . . .
H1 H 1.029395 0.594081 0.504638 0.024 Uiso 1 1 calc R . . . .
C2 C 1.12007(10) 0.53363(6) 0.45654(5) 0.0237(2) Uani 1 1 d . . . . .
H2 H 1.145645 0.508699 0.488097 0.028 Uiso 1 1 calc R . . . .
C3 C 1.15212(10) 0.51946(6) 0.40082(5) 0.0244(2) Uani 1 1 d . . . . .
H3 H 1.200531 0.485131 0.393649 0.029 Uiso 1 1 calc R . . . .
C4 C 1.11229(10) 0.55629(5) 0.35544(5) 0.0225(2) Uani 1 1 d . . . . .
H4 H 1.132794 0.547660 0.316685 0.027 Uiso 1 1 calc R . . . .
C5 C 1.04202(9) 0.60587(5) 0.36806(5) 0.0180(2) Uani 1 1 d . . . . .
C6 C 0.99805(9) 0.64986(5) 0.32391(4) 0.0172(2) Uani 1 1 d . . . . .
C7 C 0.90383(9) 0.74425(5) 0.30848(4) 0.0167(2) Uani 1 1 d . . . . .
C8 C 0.98299(9) 0.68892(5) 0.23380(5) 0.0189(2) Uani 1 1 d . . . . .
C9 C 0.80373(9) 0.80170(5) 0.37768(5) 0.0172(2) Uani 1 1 d . . . . .
C10 C 0.72440(9) 0.85531(5) 0.38403(5) 0.0196(2) Uani 1 1 d . . . . .
C11 C 0.70135(11) 0.88190(6) 0.43802(5) 0.0263(2) Uani 1 1 d . . . . .
H11 H 0.741226 0.868853 0.471234 0.032 Uiso 1 1 calc R . . . .
C12 C 0.62002(13) 0.92745(6) 0.44305(6) 0.0364(3) Uani 1 1 d . . . . .
H12 H 0.604035 0.945099 0.479865 0.044 Uiso 1 1 calc R . . . .
C13 C 0.56234(12) 0.94723(7) 0.39505(7) 0.0406(4) Uani 1 1 d . . . . .
H13 H 0.505930 0.977766 0.399020 0.049 Uiso 1 1 calc R . . . .
C14 C 0.58653(11) 0.92265(7) 0.34114(6) 0.0345(3) Uani 1 1 d . . . . .
H14A H 0.547661 0.936864 0.307977 0.041 Uiso 1 1 calc R . . . .
C15 C 0.66781(10) 0.87712(6) 0.33554(5) 0.0254(2) Uani 1 1 d . . . . .
H15 H 0.684919 0.860733 0.298387 0.031 Uiso 1 1 calc R . . . .
C16 C 0.73683(10) 0.61365(6) 0.37814(5) 0.0236(2) Uani 1 1 d . . . . .
H16 H 0.760094 0.626500 0.340819 0.028 Uiso 1 1 calc R . . . .
C17 C 0.64916(11) 0.57246(6) 0.38272(5) 0.0287(3) Uani 1 1 d . . . . .
H17 H 0.613181 0.557399 0.348953 0.034 Uiso 1 1 calc R . . . .
C18 C 0.61465(10) 0.55355(6) 0.43689(5) 0.0285(3) Uani 1 1 d . . . . .
H18 H 0.554867 0.525299 0.440755 0.034 Uiso 1 1 calc R . . . .
C19 C 0.66870(9) 0.57646(6) 0.48571(5) 0.0229(2) Uani 1 1 d . . . . .
H19 H 0.646775 0.564280 0.523451 0.027 Uiso 1 1 calc R . . . .
C20 C 0.75513(9) 0.61741(5) 0.47762(4) 0.0175(2) Uani 1 1 d . . . . .
C21 C 0.81611(8) 0.64688(5) 0.52600(4) 0.01606(19) Uani 1 1 d . . . . .
C22 C 0.84885(9) 0.66632(5) 0.61978(4) 0.0181(2) Uani 1 1 d . . . . .
C23 C 0.94986(9) 0.71941(5) 0.55137(4) 0.0170(2) Uani 1 1 d . . . . .
C24 C 1.06657(9) 0.77423(5) 0.48857(5) 0.0190(2) Uani 1 1 d . . . . .
C25 C 1.15582(10) 0.82247(6) 0.48746(5) 0.0250(2) Uani 1 1 d . . . . .
C26 C 1.23568(11) 0.82125(8) 0.53018(6) 0.0356(3) Uani 1 1 d . . . . .
H26 H 1.232988 0.790238 0.560092 0.043 Uiso 1 1 calc R . . . .
C27 C 1.31960(13) 0.86571(9) 0.52891(7) 0.0500(4) Uani 1 1 d . . . . .
H27 H 1.375357 0.864302 0.557394 0.060 Uiso 1 1 calc R . . . .
C28 C 1.32190(15) 0.91189(9) 0.48625(8) 0.0539(5) Uani 1 1 d . . . . .
H28 H 1.379015 0.942307 0.485790 0.065 Uiso 1 1 calc R . . . .
C29 C 1.24178(15) 0.91417(7) 0.44427(7) 0.0482(4) Uani 1 1 d . . . . .
H29 H 1.243491 0.946278 0.415301 0.058 Uiso 1 1 calc R . . . .
C30 C 1.15852(13) 0.86927(6) 0.44455(6) 0.0341(3) Uani 1 1 d . . . . .
H30 H 1.103634 0.870491 0.415576 0.041 Uiso 1 1 calc R . . . .
N16 N 0.66769(11) 0.76644(6) 0.54300(6) 0.0421(3) Uani 1 1 d . . . . .
C42 C 0.59151(12) 0.75029(7) 0.51848(6) 0.0357(3) Uani 1 1 d . . . . .
C43 C 0.49891(12) 0.72876(7) 0.48561(7) 0.0397(3) Uani 1 1 d . . . . .
C44 C 0.46746(13) 0.76157(9) 0.43621(8) 0.0483(4) Uani 1 1 d . . . . .
H44 H 0.505219 0.798895 0.424592 0.058 Uiso 1 1 calc R . . . .
C45 C 0.38034(15) 0.73925(13) 0.40402(10) 0.0668(6) Uani 1 1 d . . . . .
H45 H 0.358213 0.761357 0.370086 0.080 Uiso 1 1 calc R . . . .
C46 C 0.32565(18) 0.68518(14) 0.42096(15) 0.0838(9) Uani 1 1 d . . . . .
H46 H 0.266154 0.669945 0.398631 0.101 Uiso 1 1 calc R . . . .
C47 C 0.3571(2) 0.65330(13) 0.47011(17) 0.0937(10) Uani 1 1 d . . . . .
H47 H 0.318660 0.616114 0.481504 0.112 Uiso 1 1 calc R . . . .
C48 C 0.44348(17) 0.67423(10) 0.50332(12) 0.0665(6) Uani 1 1 d . . . . .
H48 H 0.464606 0.652036 0.537377 0.080 Uiso 1 1 calc R . . . .
N17 N 0.11959(13) 0.53269(8) 0.60055(6) 0.0526(4) Uani 1 1 d . . . . .
C49 C 0.17118(13) 0.57423(8) 0.61735(6) 0.0393(3) Uani 1 1 d . . . . .
C50 C 0.23888(12) 0.62593(7) 0.63775(6) 0.0353(3) Uani 1 1 d . . . . .
C51 C 0.19284(14) 0.68433(8) 0.65229(7) 0.0417(3) Uani 1 1 d . . . . .
H51 H 0.116874 0.690842 0.648476 0.050 Uiso 1 1 calc R . . . .
C52 C 0.25915(16) 0.73271(8) 0.67234(8) 0.0493(4) Uani 1 1 d . . . . .
H52 H 0.228685 0.772778 0.682500 0.059 Uiso 1 1 calc R . . . .
C53 C 0.36945(16) 0.72307(9) 0.67767(9) 0.0551(4) Uani 1 1 d . . . . .
H53 H 0.414559 0.756760 0.691104 0.066 Uiso 1 1 calc R . . . .
C54 C 0.41504(15) 0.66478(10) 0.66364(10) 0.0578(5) Uani 1 1 d . . . . .
H54 H 0.490968 0.658400 0.667811 0.069 Uiso 1 1 calc R . . . .
C55 C 0.34961(13) 0.61576(8) 0.64348(8) 0.0459(4) Uani 1 1 d . . . . .
H55 H 0.380243 0.575632 0.633695 0.055 Uiso 1 1 calc R . . . .
N18 N 0.37447(16) 0.43135(8) 0.90967(7) 0.0623(4) Uani 1 1 d . . . . .
C56 C 0.38380(14) 0.39957(8) 0.86978(7) 0.0439(4) Uani 1 1 d . . . . .
C57 C 0.39657(11) 0.36132(7) 0.81866(6) 0.0335(3) Uani 1 1 d . . . . .
C58 C 0.33316(12) 0.30679(7) 0.81119(7) 0.0352(3) Uani 1 1 d . . . . .
H58 H 0.282388 0.294442 0.839852 0.042 Uiso 1 1 calc R . . . .
C59 C 0.34533(12) 0.27104(8) 0.76153(7) 0.0390(3) Uani 1 1 d . . . . .
H59 H 0.302115 0.234023 0.755847 0.047 Uiso 1 1 calc R . . . .
C60 C 0.41995(13) 0.28863(9) 0.71989(7) 0.0424(3) Uani 1 1 d . . . . .
H60 H 0.427781 0.263505 0.685977 0.051 Uiso 1 1 calc R . . . .
C61 C 0.48307(13) 0.34252(8) 0.72741(7) 0.0437(4) Uani 1 1 d . . . . .
H61 H 0.534346 0.354262 0.698793 0.052 Uiso 1 1 calc R . . . .
C62 C 0.47156(12) 0.37924(7) 0.77648(7) 0.0397(3) Uani 1 1 d . . . . .
H62 H 0.514364 0.416516 0.781617 0.048 Uiso 1 1 calc R . . . .
N15 N 1.16034(11) 0.76669(7) 0.31822(6) 0.0414(3) Uani 1 1 d . . . . .
C35 C 1.16135(11) 0.81941(8) 0.30444(6) 0.0346(3) Uani 1 1 d . . . . .
C36 C 1.16263(11) 0.88615(7) 0.28967(6) 0.0330(3) Uani 1 1 d . . . . .
C37 C 1.06514(13) 0.91937(9) 0.28448(7) 0.0457(4) Uani 1 1 d . . . . .
H37 H 0.997725 0.897959 0.288663 0.055 Uiso 1 1 calc R . . . .
C38 C 1.06845(16) 0.98447(10) 0.27305(8) 0.0556(5) Uani 1 1 d . . . . .
H38 H 1.002825 1.008001 0.269921 0.067 Uiso 1 1 calc R . . . .
C39 C 1.16662(17) 1.01499(9) 0.26624(7) 0.0525(4) Uani 1 1 d . . . . .
H39 H 1.168008 1.059506 0.258571 0.063 Uiso 1 1 calc R . . . .
C40 C 1.26260(15) 0.98177(8) 0.27042(7) 0.0468(4) Uani 1 1 d . . . . .
H40 H 1.329634 1.003210 0.264880 0.056 Uiso 1 1 calc R . . . .
C41 C 1.26158(13) 0.91715(8) 0.28268(7) 0.0397(3) Uani 1 1 d . . . . .
H41 H 1.327700 0.894186 0.286299 0.048 Uiso 1 1 calc R . . . .
O1 O 1.08206(8) 0.56560(5) 0.12392(4) 0.0341(2) Uani 1 1 d . . . . .
C31 C 1.24129(14) 0.56784(9) 0.18280(8) 0.0511(4) Uani 1 1 d . . . . .
H31A H 1.270728 0.606463 0.164893 0.077 Uiso 1 1 calc GR . . . .
H31B H 1.301015 0.541448 0.197457 0.077 Uiso 1 1 calc GR . . . .
H31C H 1.193774 0.579765 0.214875 0.077 Uiso 1 1 calc GR . . . .
C32 C 1.17749(13) 0.53084(8) 0.13866(8) 0.0461(4) Uani 1 1 d . . . . .
H32A H 1.221997 0.523983 0.103699 0.055 Uiso 1 1 calc R . . . .
H32B H 1.157521 0.488620 0.154564 0.055 Uiso 1 1 calc R . . . .
C33 C 1.02375(15) 0.53770(8) 0.07724(7) 0.0462(4) Uani 1 1 d . . . . .
H33A H 1.005487 0.492904 0.086612 0.055 Uiso 1 1 calc R . . . .
H33B H 1.069015 0.537863 0.042007 0.055 Uiso 1 1 calc R . . . .
C34 C 0.92228(16) 0.57481(9) 0.06666(8) 0.0547(4) Uani 1 1 d . . . . .
H34A H 0.881453 0.555365 0.034737 0.082 Uiso 1 1 calc GR . . . .
H34B H 0.940874 0.618877 0.056608 0.082 Uiso 1 1 calc GR . . . .
H34C H 0.877868 0.574567 0.101676 0.082 Uiso 1 1 calc GR . . . .
H13A H 0.7801(13) 0.6283(8) 0.6830(7) 0.028(4) Uiso 1 1 d . . . . .
H5A H 1.0302(13) 0.6492(8) 0.1651(7) 0.030(4) Uiso 1 1 d . . . . .
H13B H 0.8567(14) 0.6768(8) 0.6991(8) 0.031(4) Uiso 1 1 d . . . . .
H5B H 0.9825(13) 0.7124(9) 0.1557(8) 0.033(4) Uiso 1 1 d . . . . .
H7 H 0.7868(14) 0.7737(8) 0.4511(8) 0.033(4) Uiso 1 1 d . . . . .
B1 B 0.59844(12) 0.51404(8) 0.67517(7) 0.0340(3) Uani 1 1 d . . . . .
F1A F 0.6352(5) 0.45064(19) 0.6695(3) 0.0610(13) Uani 0.63(2) 1 d . . P A 1
F2 F 0.50473(7) 0.51379(4) 0.70842(3) 0.03775(19) Uani 1 1 d . . . B 1
F3A F 0.6824(4) 0.5490(2) 0.6978(2) 0.0391(9) Uani 0.63(2) 1 d . . P A 1
F4 F 0.57392(7) 0.53379(5) 0.61929(4) 0.0482(2) Uani 1 1 d . . . C 1
F1B F 0.6511(11) 0.4616(9) 0.6832(8) 0.087(3) Uani 0.37(2) 1 d . . P A 2
F3B F 0.6534(16) 0.5693(11) 0.7006(4) 0.074(4) Uani 0.37(2) 1 d . . P A 2
H14 H 1.0723(12) 0.7615(7) 0.4093(7) 0.026(4) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6630 2.9050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0580 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Co1 N8 89.04(4) . .
N2 Co1 N1 83.36(4) . .
N2 Co1 N8 95.74(4) . .
N2 Co1 N9 177.63(4) . .
N7 Co1 N1 173.34(4) . .
N7 Co1 N2 90.12(4) . .
N7 Co1 N8 90.27(4) . .
N7 Co1 N9 91.74(4) . .
N7 Co1 N14 90.46(4) . .
N9 Co1 N1 94.74(4) . .
N9 Co1 N8 82.79(4) . .
N14 Co1 N1 91.00(4) . .
N14 Co1 N2 90.93(4) . .
N14 Co1 N8 173.29(4) . .
N14 Co1 N9 90.52(4) . .
C1 N1 Co1 127.89(8) . .
C1 N1 C5 118.76(9) . .
C5 N1 Co1 113.35(7) . .
C6 N2 Co1 115.61(7) . .
C6 N2 C7 116.54(9) . .
C7 N2 Co1 127.62(7) . .
C8 N3 C7 117.50(9) . .
C6 N4 C8 113.76(9) . .
C8 N5 H5A 120.7(11) . .
C8 N5 H5B 117.7(12) . .
H5A N5 H5B 121.6(16) . .
C7 N6 C9 122.28(9) . .
Co1 N7 H7 117.6(12) . .
C9 N7 Co1 127.84(8) . .
C9 N7 H7 114.5(12) . .
C16 N8 Co1 128.20(8) . .
C16 N8 C20 118.27(10) . .
C20 N8 Co1 113.53(7) . .
C21 N9 Co1 116.21(7) . .
C21 N9 C23 116.52(9) . .
C23 N9 Co1 127.27(7) . .
C22 N10 C23 118.26(9) . .
C21 N11 C22 113.51(9) . .
C23 N12 C24 122.31(9) . .
C22 N13 H13A 119.1(11) . .
C22 N13 H13B 117.8(12) . .
H13A N13 H13B 122.8(16) . .
Co1 N14 H14 118.6(10) . .
C24 N14 Co1 127.23(8) . .
C24 N14 H14 114.1(10) . .
N1 C1 H1 119.1 . .
N1 C1 C2 121.75(10) . .
C2 C1 H1 119.1 . .
C1 C2 H2 120.2 . .
C3 C2 C1 119.68(10) . .
C3 C2 H2 120.2 . .
C2 C3 H3 120.6 . .
C2 C3 C4 118.86(11) . .
C4 C3 H3 120.6 . .
C3 C4 H4 120.8 . .
C5 C4 C3 118.46(10) . .
C5 C4 H4 120.8 . .
N1 C5 C4 122.48(10) . .
N1 C5 C6 114.02(9) . .
C4 C5 C6 123.41(10) . .
N2 C6 C5 113.56(9) . .
N4 C6 N2 126.42(10) . .
N4 C6 C5 120.00(10) . .
N3 C7 N2 120.75(9) . .
N6 C7 N2 123.77(9) . .
N6 C7 N3 115.48(9) . .
N3 C8 N4 124.69(10) . .
N5 C8 N3 118.67(10) . .
N5 C8 N4 116.64(10) . .
N6 C9 C10 114.56(9) . .
N7 C9 N6 127.10(10) . .
N7 C9 C10 118.27(10) . .
C11 C10 C9 121.53(10) . .
C15 C10 C9 119.42(10) . .
C15 C10 C11 118.97(11) . .
C10 C11 H11 120.0 . .
C12 C11 C10 119.93(12) . .
C12 C11 H11 120.0 . .
C11 C12 H12 119.7 . .
C13 C12 C11 120.56(13) . .
C13 C12 H12 119.7 . .
C12 C13 H13 120.0 . .
C12 C13 C14 120.06(12) . .
C14 C13 H13 120.0 . .
C13 C14 H14A 120.0 . .
C13 C14 C15 119.91(13) . .
C15 C14 H14A 120.0 . .
C10 C15 H15 119.7 . .
C14 C15 C10 120.51(12) . .
C14 C15 H15 119.7 . .
N8 C16 H16 119.0 . .
N8 C16 C17 122.02(11) . .
C17 C16 H16 119.0 . .
C16 C17 H17 120.3 . .
C18 C17 C16 119.40(11) . .
C18 C17 H17 120.3 . .
C17 C18 H18 120.4 . .
C17 C18 C19 119.14(11) . .
C19 C18 H18 120.4 . .
C18 C19 H19 121.0 . .
C20 C19 C18 118.05(11) . .
C20 C19 H19 121.0 . .
N8 C20 C19 123.13(10) . .
N8 C20 C21 113.75(9) . .
C19 C20 C21 123.10(10) . .
N9 C21 C20 113.54(9) . .
N11 C21 N9 126.89(10) . .
N11 C21 C20 119.55(9) . .
N10 C22 N11 124.53(9) . .
N13 C22 N10 118.36(10) . .
N13 C22 N11 117.11(10) . .
N10 C23 N9 120.20(9) . .
N12 C23 N9 124.49(9) . .
N12 C23 N10 115.30(9) . .
N12 C24 C25 113.93(10) . .
N14 C24 N12 127.62(10) . .
N14 C24 C25 118.45(10) . .
C26 C25 C24 119.57(11) . .
C26 C25 C30 119.88(12) . .
C30 C25 C24 120.54(12) . .
C25 C26 H26 120.1 . .
C25 C26 C27 119.70(15) . .
C27 C26 H26 120.1 . .
C26 C27 H27 119.9 . .
C28 C27 C26 120.11(16) . .
C28 C27 H27 119.9 . .
C27 C28 H28 119.7 . .
C29 C28 C27 120.54(13) . .
C29 C28 H28 119.7 . .
C28 C29 H29 120.1 . .
C28 C29 C30 119.83(15) . .
C30 C29 H29 120.1 . .
C25 C30 H30 120.0 . .
C29 C30 C25 119.91(15) . .
C29 C30 H30 120.0 . .
N16 C42 C43 177.35(16) . .
C44 C43 C42 119.78(14) . .
C44 C43 C48 120.87(18) . .
C48 C43 C42 119.34(17) . .
C43 C44 H44 120.4 . .
C45 C44 C43 119.20(19) . .
C45 C44 H44 120.4 . .
C44 C45 H45 119.8 . .
C46 C45 C44 120.3(2) . .
C46 C45 H45 119.8 . .
C45 C46 H46 120.0 . .
C47 C46 C45 120.0(2) . .
C47 C46 H46 120.0 . .
C46 C47 H47 119.4 . .
C46 C47 C48 121.3(2) . .
C48 C47 H47 119.4 . .
C43 C48 H48 120.8 . .
C47 C48 C43 118.3(2) . .
C47 C48 H48 120.8 . .
N17 C49 C50 178.42(19) . .
C51 C50 C49 120.20(14) . .
C55 C50 C49 118.82(15) . .
C55 C50 C51 120.97(15) . .
C50 C51 H51 120.5 . .
C52 C51 C50 119.06(15) . .
C52 C51 H51 120.5 . .
C51 C52 H52 119.9 . .
C53 C52 C51 120.25(17) . .
C53 C52 H52 119.9 . .
C52 C53 H53 119.7 . .
C52 C53 C54 120.63(16) . .
C54 C53 H53 119.7 . .
C53 C54 H54 120.1 . .
C53 C54 C55 119.82(17) . .
C55 C54 H54 120.1 . .
C50 C55 H55 120.4 . .
C54 C55 C50 119.27(16) . .
C54 C55 H55 120.4 . .
N18 C56 C57 178.25(18) . .
C58 C57 C56 119.68(14) . .
C58 C57 C62 120.37(14) . .
C62 C57 C56 119.95(13) . .
C57 C58 H58 120.5 . .
C59 C58 C57 118.99(14) . .
C59 C58 H58 120.5 . .
C58 C59 H59 119.7 . .
C58 C59 C60 120.63(14) . .
C60 C59 H59 119.7 . .
C59 C60 H60 119.8 . .
C61 C60 C59 120.37(15) . .
C61 C60 H60 119.8 . .
C60 C61 H61 120.0 . .
C62 C61 C60 119.95(14) . .
C62 C61 H61 120.0 . .
C57 C62 H62 120.2 . .
C61 C62 C57 119.68(14) . .
C61 C62 H62 120.2 . .
N15 C35 C36 177.63(15) . .
C37 C36 C35 119.68(14) . .
C41 C36 C35 119.45(14) . .
C41 C36 C37 120.83(15) . .
C36 C37 H37 120.6 . .
C38 C37 C36 118.72(16) . .
C38 C37 H37 120.6 . .
C37 C38 H38 119.9 . .
C39 C38 C37 120.25(17) . .
C39 C38 H38 119.9 . .
C38 C39 H39 119.6 . .
C40 C39 C38 120.81(17) . .
C40 C39 H39 119.6 . .
C39 C40 H40 120.0 . .
C39 C40 C41 120.07(16) . .
C41 C40 H40 120.0 . .
C36 C41 H41 120.3 . .
C40 C41 C36 119.31(15) . .
C40 C41 H41 120.3 . .
C33 O1 C32 112.68(12) . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
O1 C32 C31 109.12(12) . .
O1 C32 H32A 109.9 . .
O1 C32 H32B 109.9 . .
C31 C32 H32A 109.9 . .
C31 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
O1 C33 H33A 109.8 . .
O1 C33 H33B 109.8 . .
O1 C33 C34 109.30(13) . .
H33A C33 H33B 108.3 . .
C34 C33 H33A 109.8 . .
C34 C33 H33B 109.8 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
F2 B1 F1A 108.4(3) . .
F3A B1 F1A 107.3(3) . .
F3A B1 F2 114.8(3) . .
F3A B1 F4 110.9(2) . .
F4 B1 F1A 105.3(3) . .
F4 B1 F2 109.77(12) . .
F1B B1 F3B 112.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.9630(9) .
Co1 N2 1.8994(9) .
Co1 N7 1.8754(10) .
Co1 N8 1.9762(9) .
Co1 N9 1.9010(9) .
Co1 N14 1.8833(10) .
N1 C1 1.3376(14) .
N1 C5 1.3523(14) .
N2 C6 1.3549(14) .
N2 C7 1.3740(13) .
N3 C7 1.3465(13) .
N3 C8 1.3460(14) .
N4 C6 1.3054(14) .
N4 C8 1.3756(14) .
N5 C8 1.3220(15) .
N5 H5A 0.833(18) .
N5 H5B 0.845(18) .
N6 C7 1.3430(14) .
N6 C9 1.3483(14) .
N7 C9 1.3142(14) .
N7 H7 0.813(18) .
N8 C16 1.3401(14) .
N8 C20 1.3530(14) .
N9 C21 1.3513(14) .
N9 C23 1.3722(13) .
N10 C22 1.3373(14) .
N10 C23 1.3482(13) .
N11 C21 1.3065(14) .
N11 C22 1.3730(14) .
N12 C23 1.3350(14) .
N12 C24 1.3479(14) .
N13 C22 1.3273(14) .
N13 H13A 0.825(17) .
N13 H13B 0.809(18) .
N14 C24 1.3104(14) .
N14 H14 0.882(16) .
C1 H1 0.9500 .
C1 C2 1.3861(16) .
C2 H2 0.9500 .
C2 C3 1.3822(17) .
C3 H3 0.9500 .
C3 C4 1.3904(16) .
C4 H4 0.9500 .
C4 C5 1.3851(15) .
C5 C6 1.4767(14) .
C9 C10 1.4975(15) .
C10 C11 1.3978(16) .
C10 C15 1.3946(16) .
C11 H11 0.9500 .
C11 C12 1.3898(18) .
C12 H12 0.9500 .
C12 C13 1.379(2) .
C13 H13 0.9500 .
C13 C14 1.383(2) .
C14 H14A 0.9500 .
C14 C15 1.3904(17) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C16 C17 1.3878(17) .
C17 H17 0.9500 .
C17 C18 1.3833(18) .
C18 H18 0.9500 .
C18 C19 1.3933(16) .
C19 H19 0.9500 .
C19 C20 1.3819(15) .
C20 C21 1.4796(14) .
C24 C25 1.4947(15) .
C25 C26 1.3913(19) .
C25 C30 1.3959(18) .
C26 H26 0.9500 .
C26 C27 1.3929(19) .
C27 H27 0.9500 .
C27 C28 1.382(3) .
C28 H28 0.9500 .
C28 C29 1.382(3) .
C29 H29 0.9500 .
C29 C30 1.393(2) .
C30 H30 0.9500 .
N16 C42 1.146(2) .
C42 C43 1.441(2) .
C43 C44 1.387(2) .
C43 C48 1.394(3) .
C44 H44 0.9500 .
C44 C45 1.385(3) .
C45 H45 0.9500 .
C45 C46 1.377(4) .
C46 H46 0.9500 .
C46 C47 1.373(4) .
C47 H47 0.9500 .
C47 C48 1.382(4) .
C48 H48 0.9500 .
N17 C49 1.145(2) .
C49 C50 1.445(2) .
C50 C51 1.391(2) .
C50 C55 1.387(2) .
C51 H51 0.9500 .
C51 C52 1.381(2) .
C52 H52 0.9500 .
C52 C53 1.380(3) .
C53 H53 0.9500 .
C53 C54 1.384(3) .
C54 H54 0.9500 .
C54 C55 1.385(2) .
C55 H55 0.9500 .
N18 C56 1.144(2) .
C56 C57 1.438(2) .
C57 C58 1.3951(19) .
C57 C62 1.399(2) .
C58 H58 0.9500 .
C58 C59 1.380(2) .
C59 H59 0.9500 .
C59 C60 1.385(2) .
C60 H60 0.9500 .
C60 C61 1.382(2) .
C61 H61 0.9500 .
C61 C62 1.379(2) .
C62 H62 0.9500 .
N15 C35 1.150(2) .
C35 C36 1.440(2) .
C36 C37 1.394(2) .
C36 C41 1.392(2) .
C37 H37 0.9500 .
C37 C38 1.391(3) .
C38 H38 0.9500 .
C38 C39 1.379(3) .
C39 H39 0.9500 .
C39 C40 1.376(3) .
C40 H40 0.9500 .
C40 C41 1.384(2) .
C41 H41 0.9500 .
O1 C32 1.4237(18) .
O1 C33 1.4198(18) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C31 C32 1.501(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.492(3) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
B1 F1A 1.410(5) .
B1 F2 1.3912(17) .
B1 F3A 1.370(5) .
B1 F4 1.3886(18) .
B1 F1B 1.289(12) .
B1 F3B 1.463(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
C1 H1 N9 0.95 2.57 3.0609(14) 112.1 .
C2 H2 N17 0.95 2.67 3.3302(19) 127.1 1_655
C16 H16 N2 0.95 2.63 3.1125(15) 111.7 .
C17 H17 F2 0.95 2.47 3.3567(15) 156.2 3_666
C19 H19 F4 0.95 2.48 3.4273(14) 175.3 .
N13 H13A F3A 0.825(17) 2.082(18) 2.897(4) 169.2(15) .
N13 H13A F3B 0.825(17) 2.035(19) 2.858(7) 174.5(18) .
N5 H5A O1 0.833(18) 2.096(18) 2.9228(14) 171.7(16) .
N13 H13B N3 0.809(18) 2.292(19) 3.0817(14) 165.6(16) 4_576
N5 H5B N10 0.845(18) 2.107(18) 2.9490(14) 174.5(16) 4_575
N7 H7 N16 0.813(18) 2.594(18) 3.3801(16) 163.1(16) .
N14 H14 N15 0.882(16) 2.376(16) 3.2338(16) 164.1(13) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345003
