#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/65/7056509.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_7056509
loop_
_publ_author_name
'Panja, Anangamohan'
'Jana, Narayan Ch.'
'Brandão, Paula'
_publ_section_title
;
 Influence of the first and second coordination spheres on the diverse
 phenoxazinone synthase activity of cobalt complexes derived from a
 tetradentate Schiff base ligand
;
_journal_issue                   18
_journal_name_full               'New J. Chem.'
_journal_page_first              9784
_journal_page_last               9795
_journal_paper_doi               10.1039/C7NJ02015E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C37 H54 Co2 N11 O4 S5'
_chemical_formula_weight         995.07
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-09 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.078(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.977(3)
_cell_length_b                   11.8646(17)
_cell_length_c                   21.938(3)
_cell_measurement_reflns_used    470
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.86
_cell_volume                     4695.6(12)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Platon (Spek, 2008)and Mercury (CCDC)'
_computing_publication_material  'SHELXL-2013 (Sheldrick,2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick,2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick,2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            121708
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_correction_T_min  0.8284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0955P)²+5.2705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                6908
_reflns_number_total             9653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj02015e2.cif
_cod_data_source_block           complex-4
_cod_original_cell_volume        4695.6(11)
_cod_database_code               7056509
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
CoA Co 0.5000 1.0000 0.5000 0.02297(16) Uani 1 2 d S
O1A O 0.52492(13) 0.8458(2) 0.51024(11) 0.0285(5) Uani 1 1 d .
C1A C 0.51010(19) 0.7674(3) 0.46476(16) 0.0279(7) Uani 1 1 d .
C2A C 0.5512(2) 0.6648(3) 0.47798(18) 0.0327(8) Uani 1 1 d .
C4A C 0.5380(2) 0.5810(3) 0.4324(2) 0.0388(9) Uani 1 1 d .
H4A H 0.5667 0.5139 0.4413 0.047 Uiso 1 1 calc R
C5A C 0.4827(2) 0.5936(3) 0.37282(19) 0.0413(9) Uani 1 1 d .
H5A H 0.4742 0.5352 0.3417 0.050 Uiso 1 1 calc R
C6A C 0.4409(2) 0.6904(3) 0.35969(18) 0.0372(8) Uani 1 1 d .
H6A H 0.4028 0.6983 0.3199 0.045 Uiso 1 1 calc R
C7A C 0.45464(19) 0.7783(3) 0.40552(16) 0.0300(7) Uani 1 1 d .
O2A O 0.60261(15) 0.6601(2) 0.53774(13) 0.0382(6) Uani 1 1 d .
C3A C 0.6401(2) 0.5542(3) 0.5559(2) 0.0415(9) Uani 1 1 d .
H3A H 0.6035 0.4940 0.5514 0.050 Uiso 1 1 calc R
H3B H 0.6720 0.5581 0.6006 0.050 Uiso 1 1 calc R
H3C H 0.6705 0.5381 0.5280 0.050 Uiso 1 1 calc R
C8A C 0.40583(19) 0.8738(3) 0.39287(16) 0.0299(7) Uani 1 1 d .
H8A H 0.3621 0.8684 0.3571 0.036 Uiso 1 1 calc R
N1A N 0.41555(15) 0.9667(2) 0.42543(13) 0.0272(6) Uani 1 1 d .
C9A C 0.35082(18) 1.0430(3) 0.41170(17) 0.0311(7) Uani 1 1 d .
H9B H 0.3172 1.0295 0.3678 0.037 Uiso 1 1 calc R
H9A H 0.3674 1.1225 0.4148 0.037 Uiso 1 1 calc R
C10A C 0.31071(19) 1.0196(3) 0.46053(17) 0.0332(8) Uani 1 1 d .
H10B H 0.2662 1.0681 0.4507 0.040 Uiso 1 1 calc R
H10A H 0.2938 0.9402 0.4560 0.040 Uiso 1 1 calc R
C11A C 0.35749(19) 1.0398(3) 0.52946(17) 0.0314(7) Uani 1 1 d .
H11B H 0.3713 1.1205 0.5349 0.038 Uiso 1 1 calc R
H11A H 0.3275 1.0226 0.5580 0.038 Uiso 1 1 calc R
N2A N 0.42667(16) 0.9699(3) 0.54943(14) 0.0285(6) Uani 1 1 d .
C12A C 0.4562(2) 0.9653(3) 0.62083(16) 0.0324(8) Uani 1 1 d .
H12A H 0.4145 0.9644 0.6389 0.039 Uiso 1 1 calc R
H12B H 0.4863 1.0335 0.6370 0.039 Uiso 1 1 calc R
C13A C 0.5039(2) 0.8607(3) 0.64291(16) 0.0344(8) Uani 1 1 d .
H13A H 0.4721 0.7927 0.6331 0.041 Uiso 1 1 calc R
H13B H 0.5406 0.8550 0.6194 0.041 Uiso 1 1 calc R
C14A C 0.5437(2) 0.8660(3) 0.71418(17) 0.0390(9) Uani 1 1 d .
H14B H 0.5801 0.9284 0.7231 0.047 Uiso 1 1 calc R
H14A H 0.5074 0.8823 0.7371 0.047 Uiso 1 1 calc R
N3A N 0.58306(19) 0.7578(3) 0.73891(14) 0.0366(7) Uani 1 1 d .
C15A C 0.6395(3) 0.7268(5) 0.7076(2) 0.0602(13) Uani 1 1 d .
H15A H 0.6749 0.7888 0.7123 0.072 Uiso 1 1 calc R
H15C H 0.6149 0.7122 0.6619 0.072 Uiso 1 1 calc R
H15B H 0.6659 0.6588 0.7279 0.072 Uiso 1 1 calc R
C16A C 0.6170(3) 0.7640(4) 0.8093(2) 0.0572(12) Uani 1 1 d .
H16C H 0.6409 0.6919 0.8253 0.069 Uiso 1 1 calc R
H16A H 0.5784 0.7797 0.8293 0.069 Uiso 1 1 calc R
H16B H 0.6540 0.8243 0.8200 0.069 Uiso 1 1 calc R
H2NA H 0.414(2) 0.901(4) 0.5396(19) 0.031(10) Uiso 1 1 d .
H3NB H 0.222(2) 0.636(3) 0.615(2) 0.038 Uiso 1 1 d .
H3NA H 0.545(2) 0.704(4) 0.730(2) 0.038 Uiso 1 1 d .
CoB Co 0.0000 1.0000 0.5000 0.02527(16) Uani 1 2 d S
O1B O -0.01406(13) 0.8575(2) 0.53356(11) 0.0317(5) Uani 1 1 d .
C1B C -0.0797(2) 0.8116(3) 0.52296(18) 0.0330(8) Uani 1 1 d .
C2B C -0.0932(2) 0.7439(3) 0.5723(2) 0.0420(9) Uani 1 1 d .
C4B C -0.1622(3) 0.6992(4) 0.5636(2) 0.0518(11) Uani 1 1 d .
H4B H -0.1708 0.6559 0.5970 0.062 Uiso 1 1 calc R
C5B C -0.2203(3) 0.7157(4) 0.5067(3) 0.0556(12) Uani 1 1 d .
H5B H -0.2680 0.6854 0.5021 0.067 Uiso 1 1 calc R
C6B C -0.2079(2) 0.7758(4) 0.4579(2) 0.0471(10) Uani 1 1 d .
H6B H -0.2466 0.7845 0.4185 0.057 Uiso 1 1 calc R
C7B C -0.1378(2) 0.8248(3) 0.46573(19) 0.0359(8) Uani 1 1 d .
O2B O -0.03387(18) 0.7342(3) 0.62555(14) 0.0495(7) Uani 1 1 d .
C3B C -0.0421(3) 0.6701(4) 0.6788(2) 0.0638(14) Uani 1 1 d .
H3E H -0.0780 0.7076 0.6959 0.077 Uiso 1 1 calc R
H3F H 0.0059 0.6651 0.7124 0.077 Uiso 1 1 calc R
H3D H -0.0598 0.5942 0.6642 0.077 Uiso 1 1 calc R
C8B C -0.1261(2) 0.8897(3) 0.41401(18) 0.0372(8) Uani 1 1 d .
H8B H -0.1590 0.8767 0.3721 0.045 Uiso 1 1 calc R
N1B N -0.07516(16) 0.9629(3) 0.41976(14) 0.0311(6) Uani 1 1 d .
C9B C -0.0670(2) 1.0106(4) 0.35912(17) 0.0399(9) Uani 1 1 d .
H9C H -0.0563 1.0923 0.3643 0.048 Uiso 1 1 calc R
H9D H -0.1136 1.0001 0.3234 0.048 Uiso 1 1 calc R
C10B C -0.0039(3) 0.9497(4) 0.34438(18) 0.0455(10) Uani 1 1 d .
H10D H -0.0170 0.8690 0.3370 0.055 Uiso 1 1 calc R
H10C H 0.0014 0.9806 0.3041 0.055 Uiso 1 1 calc R
C11B C 0.0693(2) 0.9588(4) 0.39593(19) 0.0419(9) Uani 1 1 d .
H11C H 0.0848 1.0388 0.4002 0.050 Uiso 1 1 calc R
H11D H 0.1066 0.9159 0.3824 0.050 Uiso 1 1 calc R
N2B N 0.06933(17) 0.9166(3) 0.46043(14) 0.0342(7) Uani 1 1 d .
C12B C 0.1480(2) 0.8958(3) 0.4997(2) 0.0397(9) Uani 1 1 d .
H12D H 0.1713 0.9692 0.5158 0.048 Uiso 1 1 calc R
H12C H 0.1747 0.8641 0.4714 0.048 Uiso 1 1 calc R
C13B C 0.1586(2) 0.8175(3) 0.55611(19) 0.0400(9) Uani 1 1 d .
H13C H 0.1233 0.8389 0.5792 0.048 Uiso 1 1 calc R
H13D H 0.2093 0.8276 0.5860 0.048 Uiso 1 1 calc R
C14B C 0.1472(2) 0.6944(3) 0.53752(18) 0.0370(8) Uani 1 1 d .
H14C H 0.0938 0.6805 0.5160 0.044 Uiso 1 1 calc R
H14D H 0.1740 0.6769 0.5065 0.044 Uiso 1 1 calc R
N3B N 0.1739(2) 0.6177(3) 0.59375(16) 0.0419(8) Uani 1 1 d .
C15B C 0.1752(3) 0.4992(4) 0.5723(3) 0.0596(13) Uani 1 1 d .
H15E H 0.1248 0.4756 0.5480 0.071 Uiso 1 1 calc R
H15F H 0.1945 0.4503 0.6098 0.071 Uiso 1 1 calc R
H15D H 0.2072 0.4936 0.5449 0.071 Uiso 1 1 calc R
C16B C 0.1280(3) 0.6289(5) 0.6381(2) 0.0617(13) Uani 1 1 d .
H16D H 0.1354 0.7039 0.6577 0.074 Uiso 1 1 calc R
H16F H 0.1431 0.5713 0.6716 0.074 Uiso 1 1 calc R
H16E H 0.0756 0.6188 0.6138 0.074 Uiso 1 1 calc R
H2NB H 0.067(3) 0.840(5) 0.465(2) 0.062(15) Uiso 1 1 d .
CoC Co 0.80699(3) 0.28474(5) 0.66874(3) 0.04369(17) Uani 1 1 d .
N4 N 0.7737(2) 0.3736(4) 0.72919(19) 0.0549(10) Uani 1 1 d .
C17 C 0.7425(2) 0.4132(4) 0.76226(19) 0.0401(9) Uani 1 1 d .
S1 S 0.69988(7) 0.46804(11) 0.80834(5) 0.0519(3) Uani 1 1 d .
N7 N 0.7350(2) 0.2960(3) 0.58228(19) 0.0482(9) Uani 1 1 d .
C20 C 0.7021(2) 0.2975(3) 0.5285(2) 0.0406(9) Uani 1 1 d .
S4 S 0.65791(6) 0.29956(9) 0.45217(6) 0.0481(3) Uani 1 1 d .
N6 N 0.9008(2) 0.3340(3) 0.6574(2) 0.0541(9) Uani 1 1 d .
C19 C 0.9480(2) 0.3466(4) 0.6351(2) 0.0452(10) Uani 1 1 d .
S3 S 1.01449(6) 0.36070(12) 0.60321(6) 0.0566(3) Uani 1 1 d .
N5 N 0.8158(2) 0.1265(4) 0.69337(18) 0.0492(9) Uani 1 1 d .
C18 C 0.8216(2) 0.0305(4) 0.70500(19) 0.0442(10) Uani 1 1 d .
S2 S 0.82993(8) -0.10289(12) 0.72180(6) 0.0632(3) Uani 1 1 d .
S5 S 0.31595(7) 0.59719(13) 0.71860(6) 0.0612(3) Uani 1 1 d .
N8 N 0.4608(2) 0.6262(3) 0.7168(2) 0.0555(10) Uani 1 1 d .
C21 C 0.3985(2) 0.6172(3) 0.71499(18) 0.0393(9) Uani 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1A CoA O1A 180.000(1) 3_676 .
O1A CoA N1A 90.79(11) 3_676 3_676
O1A CoA N1A 89.21(11) . 3_676
O1A CoA N1A 89.21(11) 3_676 .
O1A CoA N1A 90.79(11) . .
N1A CoA N1A 180.000(1) 3_676 .
O1A CoA N2A 87.36(11) 3_676 3_676
O1A CoA N2A 92.64(11) . 3_676
N1A CoA N2A 83.78(12) 3_676 3_676
N1A CoA N2A 96.22(12) . 3_676
O1A CoA N2A 92.64(11) 3_676 .
O1A CoA N2A 87.36(11) . .
N1A CoA N2A 96.22(12) 3_676 .
N1A CoA N2A 83.78(12) . .
N2A CoA N2A 180.000(1) 3_676 .
C1A O1A CoA 127.1(2) . .
O1A C1A C7A 123.7(3) . .
O1A C1A C2A 118.0(3) . .
C7A C1A C2A 118.2(3) . .
O2A C2A C4A 125.4(3) . .
O2A C2A C1A 114.3(3) . .
C4A C2A C1A 120.3(3) . .
C2A C4A C5A 120.9(4) . .
C2A C4A H4A 119.6 . .
C5A C4A H4A 119.6 . .
C6A C5A C4A 119.9(3) . .
C6A C5A H5A 120.1 . .
C4A C5A H5A 120.1 . .
C5A C6A C7A 120.0(4) . .
C5A C6A H6A 120.0 . .
C7A C6A H6A 120.0 . .
C1A C7A C6A 120.7(3) . .
C1A C7A C8A 120.4(3) . .
C6A C7A C8A 118.6(3) . .
C2A O2A C3A 116.4(3) . .
O2A C3A H3A 109.5 . .
O2A C3A H3B 109.5 . .
H3A C3A H3B 109.5 . .
O2A C3A H3C 109.5 . .
H3A C3A H3C 109.5 . .
H3B C3A H3C 109.5 . .
N1A C8A C7A 126.3(3) . .
N1A C8A H8A 116.8 . .
C7A C8A H8A 116.8 . .
C8A N1A C9A 116.2(3) . .
C8A N1A CoA 125.2(2) . .
C9A N1A CoA 117.6(2) . .
N1A C9A C10A 108.1(3) . .
N1A C9A H9B 110.1 . .
C10A C9A H9B 110.1 . .
N1A C9A H9A 110.1 . .
C10A C9A H9A 110.1 . .
H9B C9A H9A 108.4 . .
C11A C10A C9A 114.1(3) . .
C11A C10A H10B 108.7 . .
C9A C10A H10B 108.7 . .
C11A C10A H10A 108.7 . .
C9A C10A H10A 108.7 . .
H10B C10A H10A 107.6 . .
N2A C11A C10A 113.1(3) . .
N2A C11A H11B 109.0 . .
C10A C11A H11B 109.0 . .
N2A C11A H11A 109.0 . .
C10A C11A H11A 109.0 . .
H11B C11A H11A 107.8 . .
C12A N2A C11A 109.7(3) . .
C12A N2A CoA 117.8(2) . .
C11A N2A CoA 115.3(2) . .
C12A N2A H2NA 102(3) . .
C11A N2A H2NA 108(3) . .
CoA N2A H2NA 102(3) . .
N2A C12A C13A 110.9(3) . .
N2A C12A H12A 109.5 . .
C13A C12A H12A 109.5 . .
N2A C12A H12B 109.5 . .
C13A C12A H12B 109.5 . .
H12A C12A H12B 108.1 . .
C14A C13A C12A 110.6(3) . .
C14A C13A H13A 109.5 . .
C12A C13A H13A 109.5 . .
C14A C13A H13B 109.5 . .
C12A C13A H13B 109.5 . .
H13A C13A H13B 108.1 . .
N3A C14A C13A 111.8(3) . .
N3A C14A H14B 109.3 . .
C13A C14A H14B 109.3 . .
N3A C14A H14A 109.3 . .
C13A C14A H14A 109.3 . .
H14B C14A H14A 107.9 . .
C16A N3A C15A 110.6(4) . .
C16A N3A C14A 110.0(3) . .
C15A N3A C14A 113.2(3) . .
C16A N3A H3NA 108(3) . .
C15A N3A H3NA 111(3) . .
C14A N3A H3NA 104(3) . .
N3A C15A H15A 109.5 . .
N3A C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
N3A C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
H15C C15A H15B 109.5 . .
N3A C16A H16C 109.5 . .
N3A C16A H16A 109.5 . .
H16C C16A H16A 109.5 . .
N3A C16A H16B 109.5 . .
H16C C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
O1B CoB O1B 180.0 3_576 .
O1B CoB N1B 89.85(12) 3_576 3_576
O1B CoB N1B 90.15(12) . 3_576
O1B CoB N1B 90.15(12) 3_576 .
O1B CoB N1B 89.85(12) . .
N1B CoB N1B 180.000(1) 3_576 .
O1B CoB N2B 94.61(12) 3_576 .
O1B CoB N2B 85.39(12) . .
N1B CoB N2B 96.11(12) 3_576 .
N1B CoB N2B 83.89(12) . .
O1B CoB N2B 85.39(12) 3_576 3_576
O1B CoB N2B 94.61(12) . 3_576
N1B CoB N2B 83.89(12) 3_576 3_576
N1B CoB N2B 96.11(12) . 3_576
N2B CoB N2B 180.000(1) . 3_576
C1B O1B CoB 122.8(2) . .
O1B C1B C7B 123.6(3) . .
O1B C1B C2B 118.7(3) . .
C7B C1B C2B 117.7(4) . .
O2B C2B C4B 126.2(4) . .
O2B C2B C1B 113.9(4) . .
C4B C2B C1B 119.9(4) . .
C2B C4B C5B 121.7(4) . .
C2B C4B H4B 119.2 . .
C5B C4B H4B 119.2 . .
C6B C5B C4B 119.5(4) . .
C6B C5B H5B 120.2 . .
C4B C5B H5B 120.2 . .
C5B C6B C7B 120.2(4) . .
C5B C6B H6B 119.9 . .
C7B C6B H6B 119.9 . .
C1B C7B C6B 120.9(4) . .
C1B C7B C8B 119.6(3) . .
C6B C7B C8B 119.5(4) . .
C2B O2B C3B 118.3(4) . .
O2B C3B H3E 109.5 . .
O2B C3B H3F 109.5 . .
H3E C3B H3F 109.5 . .
O2B C3B H3D 109.5 . .
H3E C3B H3D 109.5 . .
H3F C3B H3D 109.5 . .
N1B C8B C7B 125.6(3) . .
N1B C8B H8B 117.2 . .
C7B C8B H8B 117.2 . .
C8B N1B C9B 116.9(3) . .
C8B N1B CoB 124.4(3) . .
C9B N1B CoB 118.1(2) . .
N1B C9B C10B 108.4(3) . .
N1B C9B H9C 110.0 . .
C10B C9B H9C 110.0 . .
N1B C9B H9D 110.0 . .
C10B C9B H9D 110.0 . .
H9C C9B H9D 108.4 . .
C11B C10B C9B 114.4(3) . .
C11B C10B H10D 108.7 . .
C9B C10B H10D 108.7 . .
C11B C10B H10C 108.7 . .
C9B C10B H10C 108.7 . .
H10D C10B H10C 107.6 . .
C10B C11B N2B 114.7(3) . .
C10B C11B H11C 108.6 . .
N2B C11B H11C 108.6 . .
C10B C11B H11D 108.6 . .
N2B C11B H11D 108.6 . .
H11C C11B H11D 107.6 . .
C12B N2B C11B 107.8(3) . .
C12B N2B CoB 119.7(2) . .
C11B N2B CoB 115.2(2) . .
C12B N2B H2NB 81(3) . .
C11B N2B H2NB 116(3) . .
CoB N2B H2NB 112(3) . .
N2B C12B C13B 115.3(3) . .
N2B C12B H12D 108.4 . .
C13B C12B H12D 108.4 . .
N2B C12B H12C 108.4 . .
C13B C12B H12C 108.4 . .
H12D C12B H12C 107.5 . .
C12B C13B C14B 113.6(3) . .
C12B C13B H13C 108.8 . .
C14B C13B H13C 108.8 . .
C12B C13B H13D 108.8 . .
C14B C13B H13D 108.8 . .
H13C C13B H13D 107.7 . .
N3B C14B C13B 112.5(3) . .
N3B C14B H14C 109.1 . .
C13B C14B H14C 109.1 . .
N3B C14B H14D 109.1 . .
C13B C14B H14D 109.1 . .
H14C C14B H14D 107.8 . .
C15B N3B C14B 110.5(3) . .
C15B N3B C16B 111.1(4) . .
C14B N3B C16B 111.6(3) . .
C15B N3B H3NB 106(3) . .
C14B N3B H3NB 108(3) . .
C16B N3B H3NB 109(3) . .
N3B C15B H15E 109.5 . .
N3B C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
N3B C15B H15D 109.5 . .
H15E C15B H15D 109.5 . .
H15F C15B H15D 109.5 . .
N3B C16B H16D 109.5 . .
N3B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
N3B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
H16F C16B H16E 109.5 . .
N5 CoC N4 110.55(17) . .
N5 CoC N6 108.64(16) . .
N4 CoC N6 115.12(17) . .
N5 CoC N7 107.87(16) . .
N4 CoC N7 110.17(16) . .
N6 CoC N7 104.10(17) . .
C17 N4 CoC 167.3(4) . .
N4 C17 S1 179.7(4) . .
C20 N7 CoC 169.2(3) . .
N7 C20 S4 178.4(4) . .
C19 N6 CoC 161.0(4) . .
N6 C19 S3 178.4(4) . .
C18 N5 CoC 176.4(3) . .
N5 C18 S2 179.5(5) . .
N8 C21 S5 174.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
CoA O1A 1.886(2) 3_676
CoA O1A 1.886(2) .
CoA N1A 1.943(3) 3_676
CoA N1A 1.943(3) .
CoA N2A 2.044(3) 3_676
CoA N2A 2.044(3) .
O1A C1A 1.329(4) .
C1A C7A 1.402(5) .
C1A C2A 1.426(5) .
C2A O2A 1.371(5) .
C2A C4A 1.376(5) .
C4A C5A 1.408(6) .
C4A H4A 0.9500 .
C5A C6A 1.375(6) .
C5A H5A 0.9500 .
C6A C7A 1.415(5) .
C6A H6A 0.9500 .
C7A C8A 1.435(5) .
O2A C3A 1.439(4) .
C3A H3A 0.9800 .
C3A H3B 0.9800 .
C3A H3C 0.9800 .
C8A N1A 1.295(4) .
C8A H8A 0.9500 .
N1A C9A 1.480(4) .
C9A C10A 1.520(5) .
C9A H9B 0.9900 .
C9A H9A 0.9900 .
C10A C11A 1.516(5) .
C10A H10B 0.9900 .
C10A H10A 0.9900 .
C11A N2A 1.499(4) .
C11A H11B 0.9900 .
C11A H11A 0.9900 .
N2A C12A 1.492(4) .
N2A H2NA 0.87(4) .
C12A C13A 1.523(5) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A C14A 1.512(5) .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
C14A N3A 1.500(5) .
C14A H14B 0.9900 .
C14A H14A 0.9900 .
N3A C16A 1.479(5) .
N3A C15A 1.487(6) .
N3A H3NA 0.94(4) .
C15A H15A 0.9800 .
C15A H15C 0.9800 .
C15A H15B 0.9800 .
C16A H16C 0.9800 .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
CoB O1B 1.896(2) 3_576
CoB O1B 1.896(2) .
CoB N1B 1.941(3) 3_576
CoB N1B 1.941(3) .
CoB N2B 2.043(3) .
CoB N2B 2.043(3) 3_576
O1B C1B 1.312(4) .
C1B C7B 1.399(5) .
C1B C2B 1.433(5) .
C2B O2B 1.353(5) .
C2B C4B 1.370(6) .
C4B C5B 1.399(7) .
C4B H4B 0.9500 .
C5B C6B 1.366(7) .
C5B H5B 0.9500 .
C6B C7B 1.413(5) .
C6B H6B 0.9500 .
C7B C8B 1.445(6) .
O2B C3B 1.442(5) .
C3B H3E 0.9800 .
C3B H3F 0.9800 .
C3B H3D 0.9800 .
C8B N1B 1.276(5) .
C8B H8B 0.9500 .
N1B C9B 1.497(5) .
C9B C10B 1.517(6) .
C9B H9C 0.9900 .
C9B H9D 0.9900 .
C10B C11B 1.498(6) .
C10B H10D 0.9900 .
C10B H10C 0.9900 .
C11B N2B 1.501(5) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
N2B C12B 1.494(5) .
N2B H2NB 0.91(5) .
C12B C13B 1.511(6) .
C12B H12D 0.9900 .
C12B H12C 0.9900 .
C13B C14B 1.515(5) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14B N3B 1.489(5) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
N3B C15B 1.485(5) .
N3B C16B 1.498(6) .
N3B H3NB 0.92(4) .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C15B H15D 0.9800 .
C16B H16D 0.9800 .
C16B H16F 0.9800 .
C16B H16E 0.9800 .
CoC N5 1.946(4) .
CoC N4 1.947(4) .
CoC N6 1.962(4) .
CoC N7 1.968(4) .
N4 C17 1.167(5) .
C17 S1 1.615(4) .
N7 C20 1.152(6) .
C20 S4 1.623(5) .
N6 C19 1.155(6) .
C19 S3 1.630(5) .
N5 C18 1.165(6) .
C18 S2 1.621(5) .
S5 C21 1.611(4) .
N8 C21 1.175(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139178044
