#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/34/7203449.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_7203449
loop_
_publ_author_name
'Du, Miao'
'Li, Cheng-Peng'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Hierarchical regulated assembly of new metallosupramolecular networks
 based on metal thiocyanate and
 trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene (bpe)via multiple
 interactions
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              552
_journal_paper_doi               10.1039/b606400k
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C27 H26 Co N6 O2 S2'
_chemical_formula_weight         589.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.458(6)
_cell_angle_beta                 96.406(7)
_cell_angle_gamma                97.493(7)
_cell_formula_units_Z            2
_cell_length_a                   9.139(3)
_cell_length_b                   10.665(4)
_cell_length_c                   14.968(6)
_cell_measurement_reflns_used    704
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.72
_cell_volume                     1391.4(9)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Apex II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7283
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.672783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pale-red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+0.7574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                3258
_reflns_number_total             4889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606400k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1391.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.70985(6) 0.79967(5) 0.74278(4) 0.03553(17) Uani 1 1 d . . .
S1 S 1.07324(15) 1.17888(14) 0.88752(10) 0.0718(4) Uani 1 1 d . A .
S2 S 0.36786(16) 0.40077(14) 0.60130(10) 0.0734(4) Uani 1 1 d . A .
O1 O 0.6461(3) 0.7981(3) 0.8756(2) 0.0472(8) Uani 1 1 d . A .
H1 H 0.6243 0.7154 0.8859 0.057 Uiso 1 1 calc R . .
N1 N 0.8394(4) 0.9850(4) 0.7944(3) 0.0467(9) Uani 1 1 d . A .
N2 N 0.5794(4) 0.6178(4) 0.6889(3) 0.0495(10) Uani 1 1 d . A .
N3 N 0.5184(4) 0.8882(3) 0.7059(2) 0.0417(9) Uani 1 1 d . A .
N4 N -0.0123(4) 1.2478(3) 0.4908(3) 0.0466(9) Uani 1 1 d . . .
C1 C 0.9342(5) 1.0638(4) 0.8334(3) 0.0439(11) Uani 1 1 d . . .
C2 C 0.4924(5) 0.5278(4) 0.6511(3) 0.0411(10) Uani 1 1 d . . .
C3 C 0.5215(5) 0.9697(4) 0.6505(3) 0.0502(12) Uani 1 1 d . . .
H3 H 0.6087 0.9878 0.6259 0.060 Uiso 1 1 calc R A .
C4 C 0.4015(5) 1.0285(4) 0.6278(3) 0.0545(12) Uani 1 1 d . A .
H4 H 0.4090 1.0841 0.5885 0.065 Uiso 1 1 calc R . .
C5 C 0.2692(5) 1.0050(4) 0.6635(3) 0.0441(11) Uani 1 1 d . . .
C6 C 0.2685(5) 0.9213(5) 0.7208(3) 0.0555(13) Uani 1 1 d . A .
H6 H 0.1837 0.9027 0.7474 0.067 Uiso 1 1 calc R . .
C7 C 0.3908(5) 0.8651(5) 0.7393(3) 0.0514(12) Uani 1 1 d . . .
H7 H 0.3848 0.8075 0.7773 0.062 Uiso 1 1 calc R A .
C8 C 0.1365(5) 1.0653(4) 0.6440(3) 0.0539(12) Uani 1 1 d . A .
H8 H 0.0622 1.0580 0.6810 0.065 Uiso 1 1 calc R . .
C9 C 0.1139(5) 1.1271(4) 0.5804(3) 0.0490(11) Uani 1 1 d . . .
H9 H 0.1868 1.1311 0.5421 0.059 Uiso 1 1 calc R A .
C10 C -0.0153(5) 1.1921(4) 0.5622(3) 0.0426(10) Uani 1 1 d . A .
C11 C -0.1299(5) 1.2008(5) 0.6158(4) 0.0572(13) Uani 1 1 d . . .
H11 H -0.1302 1.1620 0.6654 0.069 Uiso 1 1 calc R A .
C12 C -0.2424(5) 1.2670(5) 0.5951(4) 0.0612(14) Uani 1 1 d . A .
H12 H -0.3205 1.2724 0.6299 0.073 Uiso 1 1 calc R . .
C13 C -0.2394(5) 1.3254(5) 0.5229(4) 0.0587(13) Uani 1 1 d . . .
H13 H -0.3141 1.3717 0.5081 0.070 Uiso 1 1 calc R A .
C14 C -0.1224(5) 1.3133(4) 0.4730(3) 0.0538(12) Uani 1 1 d . A .
H14 H -0.1197 1.3530 0.4240 0.065 Uiso 1 1 calc R . .
N5 N 0.9071(11) 0.7248(12) 0.7905(10) 0.042(4) Uani 0.518(11) 1 d PGU A 1
C15 C 0.9976(13) 0.7907(10) 0.8734(9) 0.072(5) Uani 0.518(11) 1 d PG A 1
H15A H 0.9722 0.8656 0.9101 0.086 Uiso 0.518(11) 1 calc PR A 1
C16 C 1.1261(11) 0.7448(8) 0.9016(6) 0.043(3) Uani 0.518(11) 1 d PG A 1
H16A H 1.1867 0.7889 0.9570 0.052 Uiso 0.518(11) 1 calc PR A 1
C17 C 1.1641(8) 0.6329(8) 0.8468(6) 0.035(3) Uani 0.518(11) 1 d PGD A 1
C18 C 1.0736(10) 0.5670(8) 0.7639(6) 0.043(3) Uani 0.518(11) 1 d PGD A 1
H18A H 1.0990 0.4921 0.7272 0.052 Uiso 0.518(11) 1 calc PR A 1
C19 C 0.9451(11) 0.6129(10) 0.7357(7) 0.039(3) Uani 0.518(11) 1 d PG A 1
H19A H 0.8845 0.5688 0.6802 0.047 Uiso 0.518(11) 1 calc PR A 1
C20 C 1.2995(7) 0.5846(8) 0.8689(6) 0.039(3) Uani 0.518(11) 1 d PD A 1
H20A H 1.3683 0.6442 0.9146 0.047 Uiso 0.518(11) 1 calc PR A 1
C21 C 1.3450(9) 0.4755(8) 0.8382(6) 0.037(3) Uani 0.518(11) 1 d PD A 1
H21A H 1.2743 0.4116 0.7969 0.045 Uiso 0.518(11) 1 calc PR A 1
C22 C 1.4889(9) 0.4366(11) 0.8579(7) 0.039(3) Uani 0.518(11) 1 d PGDU A 1
C23 C 1.5203(10) 0.3098(9) 0.8398(11) 0.066(5) Uani 0.518(11) 1 d PGD A 1
H23A H 1.4448 0.2397 0.8118 0.079 Uiso 0.518(11) 1 calc PR A 1
C24 C 1.6644(12) 0.2878(9) 0.8636(14) 0.074(6) Uani 0.518(11) 1 d PG A 1
H24A H 1.6854 0.2030 0.8514 0.088 Uiso 0.518(11) 1 calc PR A 1
C25 C 1.7772(9) 0.3926(13) 0.9054(12) 0.050(5) Uani 0.518(11) 1 d PG A 1
H25A H 1.8736 0.3778 0.9213 0.060 Uiso 0.518(11) 1 calc PR A 1
C26 C 1.7457(11) 0.5193(10) 0.9235(9) 0.028(3) Uani 0.518(11) 1 d PGU A 1
H26A H 1.8212 0.5894 0.9516 0.034 Uiso 0.518(11) 1 calc PR A 1
N6 N 1.6016(13) 0.5414(8) 0.8998(8) 0.035(3) Uani 0.518(11) 1 d PGU A 1
N5' N 0.8934(10) 0.7021(11) 0.7768(9) 0.031(3) Uani 0.482(11) 1 d PG A 2
C15' C 0.9972(10) 0.7575(9) 0.8560(7) 0.019(2) Uani 0.482(11) 1 d PG A 2
H15B H 0.9861 0.8358 0.8958 0.022 Uiso 0.482(11) 1 calc PR A 2
C16' C 1.1175(9) 0.6961(10) 0.8758(6) 0.033(3) Uani 0.482(11) 1 d PGU A 2
H16B H 1.1869 0.7332 0.9288 0.039 Uiso 0.482(11) 1 calc PR A 2
C17' C 1.1340(7) 0.5792(10) 0.8164(7) 0.033(3) Uani 0.482(11) 1 d PGDU A 2
C18' C 1.0302(10) 0.5237(10) 0.7371(7) 0.053(4) Uani 0.482(11) 1 d PGD A 2
H18B H 1.0413 0.4455 0.6973 0.063 Uiso 0.482(11) 1 calc PR A 2
C19' C 0.9099(11) 0.5852(11) 0.7173(8) 0.054(4) Uani 0.482(11) 1 d PGU A 2
H19B H 0.8405 0.5480 0.6643 0.065 Uiso 0.482(11) 1 calc PR A 2
C20' C 1.2552(8) 0.5015(11) 0.8264(7) 0.052(3) Uani 0.482(11) 1 d PDU A 2
H20B H 1.2400 0.4139 0.7944 0.062 Uiso 0.482(11) 1 calc PR A 2
C21' C 1.3842(8) 0.5530(11) 0.8796(7) 0.054(4) Uani 0.482(11) 1 d PD A 2
H21B H 1.3949 0.6381 0.9160 0.064 Uiso 0.482(11) 1 calc PR A 2
C22' C 1.5122(8) 0.4822(11) 0.8840(8) 0.031(3) Uani 0.482(11) 1 d PGDU A 2
C23' C 1.5018(12) 0.3473(11) 0.8550(12) 0.056(4) Uani 0.482(11) 1 d PGD A 2
H23B H 1.4089 0.2950 0.8347 0.067 Uiso 0.482(11) 1 calc PR A 2
C24' C 1.6303(18) 0.2905(9) 0.8564(15) 0.065(5) Uani 0.482(11) 1 d PG A 2
H24B H 1.6234 0.2003 0.8371 0.078 Uiso 0.482(11) 1 calc PR A 2
C25' C 1.7693(13) 0.3687(15) 0.8868(15) 0.069(7) Uani 0.482(11) 1 d PG A 2
H25B H 1.8553 0.3307 0.8878 0.082 Uiso 0.482(11) 1 calc PR A 2
C26' C 1.7796(8) 0.5036(14) 0.9158(12) 0.074(6) Uani 0.482(11) 1 d PG A 2
H26B H 1.8726 0.5559 0.9361 0.088 Uiso 0.482(11) 1 calc PR A 2
N6' N 1.6511(12) 0.5604(9) 0.9143(9) 0.041(3) Uani 0.482(11) 1 d PGU A 2
O2 O 0.7644(3) 0.7827(3) 0.60513(19) 0.0522(8) Uani 1 1 d . A .
H2A H 0.7044 0.7196 0.5684 0.063 Uiso 1 1 d R . .
H2B H 0.8554 0.7892 0.5968 0.063 Uiso 1 1 d R . .
C27 C 0.6316(7) 0.9012(5) 0.9497(4) 0.0775(17) Uani 1 1 d . . .
H27A H 0.7237 0.9269 0.9919 0.116 Uiso 1 1 calc R A .
H27B H 0.5529 0.8734 0.9817 0.116 Uiso 1 1 calc R . .
H27C H 0.6084 0.9740 0.9264 0.116 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
N2 Co1 N1 178.57(16) . . ?
N2 Co1 O1 88.95(13) . . ?
N1 Co1 O1 92.02(13) . . ?
N2 Co1 O2 85.84(13) . . ?
N1 Co1 O2 93.20(13) . . ?
O1 Co1 O2 174.72(12) . . ?
N2 Co1 N5' 88.4(3) . . ?
N1 Co1 N5' 92.7(3) . . ?
O1 Co1 N5' 88.5(4) . . ?
O2 Co1 N5' 90.5(4) . . ?
N2 Co1 N3 88.71(14) . . ?
N1 Co1 N3 90.22(13) . . ?
O1 Co1 N3 91.39(12) . . ?
O2 Co1 N3 89.40(12) . . ?
N5' Co1 N3 177.1(3) . . ?
N2 Co1 N5 95.3(4) . . ?
N1 Co1 N5 85.8(4) . . ?
O1 Co1 N5 85.8(4) . . ?
O2 Co1 N5 93.8(4) . . ?
N5' Co1 N5 7.4(5) . . ?
N3 Co1 N5 175.0(4) . . ?
C27 O1 Co1 130.6(3) . . ?
C27 O1 H1 114.7 . . ?
Co1 O1 H1 114.7 . . ?
C1 N1 Co1 160.0(4) . . ?
C2 N2 Co1 168.6(4) . . ?
C3 N3 C7 116.3(4) . . ?
C3 N3 Co1 122.5(3) . . ?
C7 N3 Co1 121.2(3) . . ?
C14 N4 C10 118.0(4) . . ?
N1 C1 S1 178.5(4) . . ?
N2 C2 S2 178.0(4) . . ?
N3 C3 C4 123.1(4) . . ?
N3 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 115.6(4) . . ?
C6 C5 C8 120.5(4) . . ?
C4 C5 C8 123.9(4) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N3 C7 C6 123.7(4) . . ?
N3 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
C9 C8 C5 126.2(4) . . ?
C9 C8 H8 116.9 . . ?
C5 C8 H8 116.9 . . ?
C8 C9 C10 126.9(4) . . ?
C8 C9 H9 116.5 . . ?
C10 C9 H9 116.5 . . ?
N4 C10 C11 121.3(4) . . ?
N4 C10 C9 114.8(4) . . ?
C11 C10 C9 123.8(4) . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 117.8(4) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
N4 C14 C13 123.8(4) . . ?
N4 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
C15 N5 C19 120.0 . . ?
C15 N5 Co1 120.5(6) . . ?
C19 N5 Co1 119.5(6) . . ?
C16 C15 N5 120.0 . . ?
C16 C15 H15A 120.0 . . ?
N5 C15 H15A 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C20 122.9(6) . . ?
C18 C17 C20 117.0(6) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 N5 120.0 . . ?
C18 C19 H19A 120.0 . . ?
N5 C19 H19A 120.0 . . ?
C21 C20 C17 133.0(8) . . ?
C21 C20 H20A 113.5 . . ?
C17 C20 H20A 113.5 . . ?
C20 C21 C22 130.3(9) . . ?
C20 C21 H21A 114.9 . . ?
C22 C21 H21A 114.9 . . ?
C23 C22 N6 120.0 . . ?
C23 C22 C21 126.7(8) . . ?
N6 C22 C21 113.3(8) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
N6 C26 C25 120.0 . . ?
N6 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 N6 C22 120.0 . . ?
C15' N5' C19' 120.0 . . ?
C15' N5' Co1 120.4(5) . . ?
C19' N5' Co1 119.6(5) . . ?
N5' C15' C16' 120.0 . . ?
N5' C15' H15B 120.0 . . ?
C16' C15' H15B 120.0 . . ?
C17' C16' C15' 120.0 . . ?
C17' C16' H16B 120.0 . . ?
C15' C16' H16B 120.0 . . ?
C18' C17' C16' 120.0 . . ?
C18' C17' C20' 112.9(6) . . ?
C16' C17' C20' 127.1(6) . . ?
C17' C18' C19' 120.0 . . ?
C17' C18' H18B 120.0 . . ?
C19' C18' H18B 120.0 . . ?
C18' C19' N5' 120.0 . . ?
C18' C19' H19B 120.0 . . ?
N5' C19' H19B 120.0 . . ?
C21' C20' C17' 121.9(9) . . ?
C21' C20' H20B 119.1 . . ?
C17' C20' H20B 119.0 . . ?
C20' C21' C22' 123.2(9) . . ?
C20' C21' H21B 118.4 . . ?
C22' C21' H21B 118.4 . . ?
C23' C22' N6' 120.0 . . ?
C23' C22' C21' 124.4(8) . . ?
N6' C22' C21' 115.4(8) . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23B 120.0 . . ?
C24' C23' H23B 120.0 . . ?
C23' C24' C25' 120.0 . . ?
C23' C24' H24B 120.0 . . ?
C25' C24' H24B 120.0 . . ?
C26' C25' C24' 120.0 . . ?
C26' C25' H25B 120.0 . . ?
C24' C25' H25B 120.0 . . ?
C25' C26' N6' 120.0 . . ?
C25' C26' H26B 120.0 . . ?
N6' C26' H26B 120.0 . . ?
C26' N6' C22' 120.0 . . ?
Co1 O2 H2A 108.3 . . ?
Co1 O2 H2B 119.6 . . ?
H2A O2 H2B 116.6 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.071(4) . ?
Co1 N1 2.093(4) . ?
Co1 O1 2.137(3) . ?
Co1 O2 2.146(3) . ?
Co1 N5' 2.160(5) . ?
Co1 N3 2.172(3) . ?
Co1 N5 2.180(6) . ?
S1 C1 1.637(5) . ?
S2 C2 1.620(5) . ?
O1 C27 1.399(5) . ?
O1 H1 0.9300 . ?
N1 C1 1.125(5) . ?
N2 C2 1.149(5) . ?
N3 C3 1.334(5) . ?
N3 C7 1.335(5) . ?
N4 C14 1.334(5) . ?
N4 C10 1.339(5) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(6) . ?
C5 C8 1.477(6) . ?
C6 C7 1.366(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.291(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.476(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(6) . ?
C11 C12 1.368(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
N5 C15 1.3900 . ?
N5 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9300 . ?
C17 C18 1.3900 . ?
C17 C20 1.435(6) . ?
C18 C19 1.3900 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.287(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.449(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.3900 . ?
C22 N6 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9300 . ?
C26 N6 1.3900 . ?
C26 H26A 0.9300 . ?
N5' C15' 1.3900 . ?
N5' C19' 1.3900 . ?
C15' C16' 1.3900 . ?
C15' H15B 0.9300 . ?
C16' C17' 1.3900 . ?
C16' H16B 0.9300 . ?
C17' C18' 1.3900 . ?
C17' C20' 1.482(9) . ?
C18' C19' 1.3900 . ?
C18' H18B 0.9300 . ?
C19' H19B 0.9300 . ?
C20' C21' 1.320(9) . ?
C20' H20B 0.9300 . ?
C21' C22' 1.476(7) . ?
C21' H21B 0.9300 . ?
C22' C23' 1.3900 . ?
C22' N6' 1.3900 . ?
C23' C24' 1.3900 . ?
C23' H23B 0.9300 . ?
C24' C25' 1.3900 . ?
C24' H24B 0.9300 . ?
C25' C26' 1.3900 . ?
C25' H25B 0.9300 . ?
C26' N6' 1.3900 . ?
C26' H26B 0.9300 . ?
O2 H2A 0.8483 . ?
O2 H2B 0.8509 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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
N2 Co1 O1 C27 -150.9(4) . . . . ?
N1 Co1 O1 C27 28.1(4) . . . . ?
N5' Co1 O1 C27 120.7(5) . . . . ?
N3 Co1 O1 C27 -62.2(4) . . . . ?
N5 Co1 O1 C27 113.8(5) . . . . ?
O1 Co1 N1 C1 72.6(11) . . . . ?
O2 Co1 N1 C1 -106.6(11) . . . . ?
N5' Co1 N1 C1 -16.0(12) . . . . ?
N3 Co1 N1 C1 164.0(11) . . . . ?
N5 Co1 N1 C1 -13.0(12) . . . . ?
O1 Co1 N2 C2 112.1(18) . . . . ?
O2 Co1 N2 C2 -68.8(18) . . . . ?
N5' Co1 N2 C2 -159.4(19) . . . . ?
N3 Co1 N2 C2 20.7(18) . . . . ?
N5 Co1 N2 C2 -162.3(19) . . . . ?
N2 Co1 N3 C3 -122.8(4) . . . . ?
N1 Co1 N3 C3 56.2(4) . . . . ?
O1 Co1 N3 C3 148.3(4) . . . . ?
O2 Co1 N3 C3 -37.0(4) . . . . ?
N2 Co1 N3 C7 58.3(4) . . . . ?
N1 Co1 N3 C7 -122.6(4) . . . . ?
O1 Co1 N3 C7 -30.6(3) . . . . ?
O2 Co1 N3 C7 144.2(3) . . . . ?
C7 N3 C3 C4 0.1(7) . . . . ?
Co1 N3 C3 C4 -178.8(4) . . . . ?
N3 C3 C4 C5 0.5(7) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C3 C4 C5 C8 179.0(4) . . . . ?
C4 C5 C6 C7 -0.8(7) . . . . ?
C8 C5 C6 C7 -180.0(4) . . . . ?
C3 N3 C7 C6 -1.1(7) . . . . ?
Co1 N3 C7 C6 177.8(4) . . . . ?
C5 C6 C7 N3 1.5(8) . . . . ?
C6 C5 C8 C9 -167.7(5) . . . . ?
C4 C5 C8 C9 13.2(8) . . . . ?
C5 C8 C9 C10 -177.6(4) . . . . ?
C14 N4 C10 C11 0.6(6) . . . . ?
C14 N4 C10 C9 -177.1(4) . . . . ?
C8 C9 C10 N4 -179.1(5) . . . . ?
C8 C9 C10 C11 3.3(8) . . . . ?
N4 C10 C11 C12 0.3(7) . . . . ?
C9 C10 C11 C12 177.8(4) . . . . ?
C10 C11 C12 C13 -1.0(8) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C10 N4 C14 C13 -0.9(7) . . . . ?
C12 C13 C14 N4 0.2(8) . . . . ?
N2 Co1 N5 C15 -142.7(6) . . . . ?
N1 Co1 N5 C15 38.2(6) . . . . ?
O1 Co1 N5 C15 -54.2(6) . . . . ?
O2 Co1 N5 C15 131.1(6) . . . . ?
N5' Co1 N5 C15 -166(7) . . . . ?
N2 Co1 N5 C19 39.6(7) . . . . ?
N1 Co1 N5 C19 -139.5(7) . . . . ?
O1 Co1 N5 C19 128.2(7) . . . . ?
O2 Co1 N5 C19 -46.6(7) . . . . ?
Co1 N5 C15 C16 -177.7(9) . . . . ?
N5 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C20 176.2(10) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C20 C17 C18 C19 -176.4(9) . . . . ?
C17 C18 C19 N5 0.0 . . . . ?
C15 N5 C19 C18 0.0 . . . . ?
Co1 N5 C19 C18 177.7(9) . . . . ?
C16 C17 C20 C21 166.8(10) . . . . ?
C18 C17 C20 C21 -17.0(14) . . . . ?
C17 C20 C21 C22 174.1(10) . . . . ?
C20 C21 C22 C23 163.9(11) . . . . ?
C20 C21 C22 N6 -15.5(14) . . . . ?
N6 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 -179.4(11) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 N6 0.0 . . . . ?
C25 C26 N6 C22 0.0 . . . . ?
C23 C22 N6 C26 0.0 . . . . ?
C21 C22 N6 C26 179.5(10) . . . . ?
N2 Co1 N5' C15' -145.8(7) . . . . ?
N1 Co1 N5' C15' 35.1(7) . . . . ?
O1 Co1 N5' C15' -56.8(7) . . . . ?
O2 Co1 N5' C15' 128.3(7) . . . . ?
N2 Co1 N5' C19' 36.2(5) . . . . ?
N1 Co1 N5' C19' -142.9(5) . . . . ?
O1 Co1 N5' C19' 125.2(6) . . . . ?
O2 Co1 N5' C19' -49.7(5) . . . . ?
Co1 N5' C15' C16' -178.0(9) . . . . ?
C15' C16' C17' C20' 179.6(10) . . . . ?
C20' C17' C18' C19' -179.6(9) . . . . ?
Co1 N5' C19' C18' 178.0(9) . . . . ?
C18' C17' C20' C21' 160.1(9) . . . . ?
C16' C17' C20' C21' -19.5(15) . . . . ?
C17' C20' C21' C22' -173.8(10) . . . . ?
C20' C21' C22' C23' -18.6(16) . . . . ?
C20' C21' C22' N6' 157.4(11) . . . . ?
N6' C22' C23' C24' 0.0 . . . . ?
C21' C22' C23' C24' 175.8(12) . . . . ?
C21' C22' N6' C26' -176.2(11) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168353984
