#------------------------------------------------------------------------------
#$Date: 2026-02-18 01:14:55 +0100 (Wed 18 de Feb de 2026) $
#$Revision: 304497 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/02/7720226.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_7720226
loop_
_publ_author_name
'Zhang, Guoqi'
'Mei, Haiyu'
'Kanina, Amy'
'Chocho, Marilyn'
'Hiyaev, Paulina'
'Cheng, Shu-Yuan'
'Neary, Michelle C.'
_publ_section_title
;
 Isomers of 2,2':6',2″-terpyridine and 2,6-dipyrazin-2-ylpyridine
 with aliphatic substituents: synthesis, coordination chemistry, and
 catalytic and anticancer activities.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2855
_journal_page_last               2867
_journal_paper_doi               10.1039/d5dt02824h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C40 H38 Co N8 S2, 2(C H4 O)'
_chemical_formula_sum            'C42 H46 Co N8 O2 S2'
_chemical_formula_weight         817.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-10-22 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.035(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.739(9)
_cell_length_b                   11.768(3)
_cell_length_c                   24.007(6)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.57
_cell_volume                     8899(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64477
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.463
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       plate
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.030
_platon_squeeze_details
;
The unit cell contains 16 methanol molecules which have 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.
;
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7582
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0721P)²+13.9546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5462
_reflns_number_total             7582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02824h2.cif
_cod_data_source_block           gz1132p_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7720226
_shelx_shelxl_version_number     2017/1
_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. 
;
_shelx_estimated_absorpt_t_min   0.807
_shelx_estimated_absorpt_t_max   0.985
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.68993(2) -0.73467(3) 0.67254(2) 0.02582(14) Uani 1 1 d . . . . .
N1 N 0.73398(9) -0.8619(2) 0.66003(10) 0.0315(6) Uani 1 1 d . . . . .
C1 C 0.76668(11) -0.8630(3) 0.64228(13) 0.0333(8) Uani 1 1 d . . . . .
S1 S 0.81192(3) -0.86093(9) 0.61719(4) 0.0559(3) Uani 1 1 d . . . . .
N2 N 0.65111(9) -0.5957(2) 0.68020(10) 0.0337(6) Uani 1 1 d . . . . .
C2 C 0.63360(11) -0.5096(3) 0.67370(14) 0.0375(8) Uani 1 1 d . . . . .
S2 S 0.60848(14) -0.3912(5) 0.65746(17) 0.0466(18) Uani 0.62(4) 1 d . . P A 1
S2A S 0.6079(3) -0.3894(9) 0.677(2) 0.116(5) Uani 0.38(4) 1 d . . P A 2
N11 N 0.65393(8) -0.8402(2) 0.72458(9) 0.0278(6) Uani 1 1 d . . . . .
C11 C 0.66941(10) -0.9335(3) 0.75041(12) 0.0346(8) Uani 1 1 d . . . . .
H11A H 0.695593 -0.962399 0.741035 0.042 Uiso 1 1 calc R U . . .
C12 C 0.64961(10) -0.9916(3) 0.79040(13) 0.0366(8) Uani 1 1 d . . . . .
H12A H 0.661996 -1.058558 0.807384 0.044 Uiso 1 1 calc R U . . .
C13 C 0.61178(10) -0.9509(3) 0.80512(12) 0.0328(7) Uani 1 1 d . . . . .
C14 C 0.59462(11) -0.8549(3) 0.77716(13) 0.0379(8) Uani 1 1 d . . . . .
H14A H 0.568102 -0.825371 0.784949 0.045 Uiso 1 1 calc R U . . .
C15 C 0.61648(10) -0.8033(3) 0.73814(12) 0.0363(8) Uani 1 1 d . . . . .
H15A H 0.604373 -0.737534 0.719632 0.044 Uiso 1 1 calc R U . . .
C21 C 0.58952(10) -1.0051(3) 0.84907(12) 0.0351(8) Uani 1 1 d . . . . .
N21 N 0.54599(9) -1.0058(3) 0.84077(12) 0.0474(8) Uani 1 1 d . . . . .
C22 C 0.61154(10) -1.0497(3) 0.89766(12) 0.0350(8) Uani 1 1 d . . . . .
H22A H 0.641684 -1.048621 0.903409 0.042 Uiso 1 1 calc R U . . .
C23 C 0.58844(10) -1.0962(3) 0.93780(12) 0.0356(8) Uani 1 1 d . . . . .
C24 C 0.54530(10) -1.1008(3) 0.92841(12) 0.0352(8) Uani 1 1 d . . . . .
H24A H 0.529801 -1.135726 0.955223 0.042 Uiso 1 1 calc R U . . .
C25 C 0.52417(11) -1.0552(3) 0.88034(13) 0.0463(9) Uani 1 1 d D . . . .
C26 C 0.47631(12) -1.0494(3) 0.86939(12) 0.0723(14) Uani 1 1 d D . . . .
C27 C 0.46236(17) -0.9250(5) 0.8685(3) 0.147(4) Uani 0.850(6) 1 d D . P B 1
H27A H 0.469095 -0.892279 0.906029 0.221 Uiso 0.850(6) 1 calc R U P B 1
H27B H 0.431696 -0.920399 0.857012 0.221 Uiso 0.850(6) 1 calc R U P B 1
H27C H 0.477356 -0.882710 0.841759 0.221 Uiso 0.850(6) 1 calc R U P B 1
C28 C 0.46102(15) -1.1016(6) 0.81230(19) 0.128(4) Uani 0.850(6) 1 d D . P B 1
H28A H 0.470914 -1.180441 0.811410 0.192 Uiso 0.850(6) 1 calc R U P B 1
H28B H 0.472411 -1.057942 0.782774 0.192 Uiso 0.850(6) 1 calc R U P B 1
H28C H 0.429932 -1.100115 0.806055 0.192 Uiso 0.850(6) 1 calc R U P B 1
C29 C 0.45605(14) -1.1124(6) 0.9145(2) 0.139(4) Uani 0.850(6) 1 d D . P B 1
H29A H 0.425083 -1.106356 0.906910 0.209 Uiso 0.850(6) 1 calc R U P B 1
H29B H 0.465654 -1.078900 0.951277 0.209 Uiso 0.850(6) 1 calc R U P B 1
H29C H 0.464338 -1.192637 0.914564 0.209 Uiso 0.850(6) 1 calc R U P B 1
C27A C 0.4591(2) -0.985(2) 0.9169(6) 0.147(4) Uani 0.150(6) 1 d D . P B 2
H27D H 0.428028 -0.981543 0.909618 0.221 Uiso 0.150(6) 1 calc R U P B 2
H27E H 0.467387 -1.024642 0.952464 0.221 Uiso 0.150(6) 1 calc R U P B 2
H27F H 0.470692 -0.907898 0.919090 0.221 Uiso 0.150(6) 1 calc R U P B 2
C29A C 0.4580(2) -1.1694(5) 0.8666(11) 0.139(4) Uani 0.150(6) 1 d D . P B 2
H29D H 0.426990 -1.165550 0.859449 0.209 Uiso 0.150(6) 1 calc R U P B 2
H29E H 0.468941 -1.211465 0.836124 0.209 Uiso 0.150(6) 1 calc R U P B 2
H29F H 0.466403 -1.208395 0.902275 0.209 Uiso 0.150(6) 1 calc R U P B 2
C28A C 0.4626(2) -0.989(2) 0.8141(6) 0.128(4) Uani 0.150(6) 1 d D . P B 2
H28D H 0.431568 -0.985575 0.807470 0.192 Uiso 0.150(6) 1 calc R U P B 2
H28E H 0.474146 -0.911447 0.815820 0.192 Uiso 0.150(6) 1 calc R U P B 2
H28F H 0.473380 -1.030390 0.783399 0.192 Uiso 0.150(6) 1 calc R U P B 2
N31 N 0.64982(8) -1.2081(2) 1.09730(9) 0.0273(6) Uani 1 1 d . . . . .
C31 C 0.62327(11) -1.2763(3) 1.06490(13) 0.0379(8) Uani 1 1 d . . . . .
H31A H 0.618378 -1.350686 1.078068 0.045 Uiso 1 1 calc R U . . .
C32 C 0.60280(12) -1.2439(3) 1.01359(14) 0.0429(9) Uani 1 1 d . . . . .
H32A H 0.583796 -1.294721 0.992509 0.051 Uiso 1 1 calc R U . . .
C33 C 0.61002(10) -1.1370(3) 0.99282(12) 0.0324(7) Uani 1 1 d . . . . .
C34 C 0.63635(10) -1.0657(3) 1.02675(13) 0.0356(8) Uani 1 1 d . . . . .
H34A H 0.641389 -0.990542 1.014691 0.043 Uiso 1 1 calc R U . . .
C35 C 0.65529(10) -1.1030(3) 1.07793(12) 0.0313(7) Uani 1 1 d . . . . .
H35A H 0.673100 -1.051981 1.100676 0.038 Uiso 1 1 calc R U . . .
N41 N 0.72453(8) -0.6246(2) 0.62191(9) 0.0270(6) Uani 1 1 d . . . . .
C41 C 0.72920(10) -0.6517(3) 0.56883(12) 0.0338(8) Uani 1 1 d . . . . .
H41A H 0.718753 -0.723176 0.554844 0.041 Uiso 1 1 calc R U . . .
C42 C 0.74824(10) -0.5820(3) 0.53355(12) 0.0318(7) Uani 1 1 d . . . . .
H42A H 0.750119 -0.604450 0.495928 0.038 Uiso 1 1 calc R U . . .
C43 C 0.76476(9) -0.4781(2) 0.55330(11) 0.0267(7) Uani 1 1 d . . . . .
C44 C 0.76193(10) -0.4519(2) 0.60908(11) 0.0282(7) Uani 1 1 d . . . . .
H44A H 0.774031 -0.383645 0.625003 0.034 Uiso 1 1 calc R U . . .
C45 C 0.74138(9) -0.5259(2) 0.64108(11) 0.0279(7) Uani 1 1 d . . . . .
H45A H 0.739035 -0.505605 0.678883 0.034 Uiso 1 1 calc R U . . .
N51 N 0.81462(8) -0.3274(2) 0.53729(10) 0.0313(6) Uani 1 1 d . . . . .
C51 C 0.78330(9) -0.3978(2) 0.51532(11) 0.0263(7) Uani 1 1 d . . . . .
C52 C 0.76837(9) -0.3985(2) 0.45909(12) 0.0275(7) Uani 1 1 d . . . . .
H52A H 0.746187 -0.448924 0.445153 0.033 Uiso 1 1 calc R U . . .
C53 C 0.78571(9) -0.3255(2) 0.42284(12) 0.0277(7) Uani 1 1 d . . . . .
C54 C 0.81858(10) -0.2557(2) 0.44480(12) 0.0277(7) Uani 1 1 d . . . . .
H54A H 0.831670 -0.206173 0.420793 0.033 Uiso 1 1 calc R U . . .
C55 C 0.83256(10) -0.2577(2) 0.50208(12) 0.0299(7) Uani 1 1 d . . . . .
C56 C 0.87022(11) -0.1846(3) 0.52608(14) 0.0381(8) Uani 1 1 d . . . . .
C57 C 0.87840(15) -0.1929(5) 0.59013(16) 0.0742(14) Uani 1 1 d . . . . .
H57A H 0.885782 -0.271335 0.601017 0.111 Uiso 1 1 calc R U . . .
H57B H 0.852764 -0.170277 0.606285 0.111 Uiso 1 1 calc R U . . .
H57C H 0.901882 -0.142361 0.604100 0.111 Uiso 1 1 calc R U . . .
C58 C 0.86133(15) -0.0605(3) 0.5104(2) 0.0698(12) Uani 1 1 d . . . . .
H58A H 0.858589 -0.052133 0.469537 0.105 Uiso 1 1 calc R U . . .
H58B H 0.884810 -0.013077 0.527575 0.105 Uiso 1 1 calc R U . . .
H58C H 0.834890 -0.036462 0.524162 0.105 Uiso 1 1 calc R U . . .
C59 C 0.90932(13) -0.2266(4) 0.5027(2) 0.0723(13) Uani 1 1 d . . . . .
H59A H 0.915003 -0.305389 0.514543 0.108 Uiso 1 1 calc R U . . .
H59B H 0.933621 -0.178872 0.516793 0.108 Uiso 1 1 calc R U . . .
H59C H 0.904781 -0.222817 0.461649 0.108 Uiso 1 1 calc R U . . .
N61 N 0.72985(8) -0.3099(2) 0.25124(9) 0.0284(6) Uani 1 1 d . . . . .
C61 C 0.70927(10) -0.3536(3) 0.29167(12) 0.0331(7) Uani 1 1 d . . . . .
H61A H 0.681142 -0.380672 0.281863 0.040 Uiso 1 1 calc R U . . .
C62 C 0.72691(10) -0.3610(3) 0.34673(12) 0.0321(7) Uani 1 1 d . . . . .
H62A H 0.710907 -0.392592 0.373899 0.039 Uiso 1 1 calc R U . . .
C63 C 0.76799(10) -0.3228(2) 0.36298(12) 0.0272(7) Uani 1 1 d . . . . .
C64 C 0.78981(10) -0.2810(3) 0.32033(13) 0.0344(8) Uani 1 1 d . . . . .
H64A H 0.818404 -0.256345 0.328455 0.041 Uiso 1 1 calc R U . . .
C65 C 0.76947(10) -0.2757(3) 0.26629(12) 0.0338(8) Uani 1 1 d . . . . .
H65A H 0.784770 -0.245618 0.238005 0.041 Uiso 1 1 calc R U . . .
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'
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'
O O 0.0106 0.0060 '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 173.03(10) . . ?
N2 Co1 N41 85.74(10) . . ?
N1 Co1 N41 87.36(10) . . ?
N2 Co1 N11 92.27(10) . . ?
N1 Co1 N11 94.62(10) . . ?
N41 Co1 N11 177.95(9) . . ?
N2 Co1 N31 91.38(10) . 6_535 ?
N1 Co1 N31 89.58(10) . 6_535 ?
N41 Co1 N31 90.26(9) . 6_535 ?
N11 Co1 N31 90.28(9) . 6_535 ?
N2 Co1 N61 91.24(10) . 6_546 ?
N1 Co1 N61 88.24(9) . 6_546 ?
N41 Co1 N61 93.49(9) . 6_546 ?
N11 Co1 N61 86.05(9) . 6_546 ?
N31 Co1 N61 175.57(9) 6_535 6_546 ?
C1 N1 Co1 134.2(2) . . ?
N1 C1 S1 178.5(3) . . ?
C2 N2 Co1 164.1(3) . . ?
N2 C2 S2 173.9(3) . . ?
N2 C2 S2A 169.5(16) . . ?
C11 N11 C15 116.3(3) . . ?
C11 N11 Co1 123.3(2) . . ?
C15 N11 Co1 119.7(2) . . ?
N11 C11 C12 123.9(3) . . ?
N11 C11 H11A 118.1 . . ?
C12 C11 H11A 118.1 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 117.4(3) . . ?
C12 C13 C21 122.6(3) . . ?
C14 C13 C21 120.0(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
N11 C15 C14 124.0(3) . . ?
N11 C15 H15A 118.0 . . ?
C14 C15 H15A 118.0 . . ?
N21 C21 C22 121.0(3) . . ?
N21 C21 C13 117.3(3) . . ?
C22 C21 C13 121.7(3) . . ?
C21 N21 C25 119.1(3) . . ?
C21 C22 C23 118.5(3) . . ?
C21 C22 H22A 120.8 . . ?
C23 C22 H22A 120.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 C33 118.5(3) . . ?
C22 C23 C33 121.1(3) . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C24 C25 N21 120.8(3) . . ?
C24 C25 C26 122.8(3) . . ?
N21 C25 C26 116.2(3) . . ?
C25 C26 C29 111.0(2) . . ?
C25 C26 C28A 110.3(3) . . ?
C25 C26 C27A 109.7(3) . . ?
C28A C26 C27A 109.2(3) . . ?
C25 C26 C29A 109.5(3) . . ?
C28A C26 C29A 109.2(3) . . ?
C27A C26 C29A 108.9(3) . . ?
C25 C26 C28 109.9(2) . . ?
C29 C26 C28 109.2(2) . . ?
C25 C26 C27 109.2(2) . . ?
C29 C26 C27 109.3(3) . . ?
C28 C26 C27 108.2(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C27A H27D 109.5 . . ?
C26 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26 C29A H29D 109.5 . . ?
C26 C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C26 C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C26 C28A H28D 109.5 . . ?
C26 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C35 N31 C31 116.7(3) . . ?
C35 N31 Co1 119.0(2) . 6_536 ?
C31 N31 Co1 123.8(2) . 6_536 ?
N31 C31 C32 123.3(3) . . ?
N31 C31 H31A 118.4 . . ?
C32 C31 H31A 118.4 . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C34 C33 C32 117.1(3) . . ?
C34 C33 C23 120.4(3) . . ?
C32 C33 C23 122.3(3) . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
N31 C35 C34 123.0(3) . . ?
N31 C35 H35A 118.5 . . ?
C34 C35 H35A 118.5 . . ?
C45 N41 C41 116.6(2) . . ?
C45 N41 Co1 122.38(18) . . ?
C41 N41 Co1 121.0(2) . . ?
N41 C41 C42 123.6(3) . . ?
N41 C41 H41A 118.2 . . ?
C42 C41 H41A 118.2 . . ?
C41 C42 C43 119.5(3) . . ?
C41 C42 H42A 120.3 . . ?
C43 C42 H42A 120.3 . . ?
C44 C43 C42 117.3(3) . . ?
C44 C43 C51 121.9(3) . . ?
C42 C43 C51 120.8(3) . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
N41 C45 C44 123.7(3) . . ?
N41 C45 H45A 118.2 . . ?
C44 C45 H45A 118.2 . . ?
C51 N51 C55 118.3(2) . . ?
N51 C51 C52 122.4(3) . . ?
N51 C51 C43 118.6(2) . . ?
C52 C51 C43 119.0(3) . . ?
C51 C52 C53 119.9(3) . . ?
C51 C52 H52A 120.1 . . ?
C53 C52 H52A 120.1 . . ?
C54 C53 C52 118.0(3) . . ?
C54 C53 C63 122.6(3) . . ?
C52 C53 C63 119.4(3) . . ?
C53 C54 C55 120.1(3) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
N51 C55 C54 121.3(3) . . ?
N51 C55 C56 118.4(3) . . ?
C54 C55 C56 120.2(3) . . ?
C59 C56 C58 111.0(3) . . ?
C59 C56 C55 108.5(3) . . ?
C58 C56 C55 109.5(3) . . ?
C59 C56 C57 107.9(3) . . ?
C58 C56 C57 108.1(3) . . ?
C55 C56 C57 111.8(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C65 N61 C61 116.7(3) . . ?
C65 N61 Co1 125.91(19) . 6_545 ?
C61 N61 Co1 115.6(2) . 6_545 ?
N61 C61 C62 123.0(3) . . ?
N61 C61 H61A 118.5 . . ?
C62 C61 H61A 118.5 . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H62A 119.8 . . ?
C63 C62 H62A 119.8 . . ?
C62 C63 C64 116.2(3) . . ?
C62 C63 C53 119.9(3) . . ?
C64 C63 C53 123.9(3) . . ?
C65 C64 C63 119.3(3) . . ?
C65 C64 H64A 120.3 . . ?
C63 C64 H64A 120.3 . . ?
N61 C65 C64 124.1(3) . . ?
N61 C65 H65A 117.9 . . ?
C64 C65 H65A 117.9 . . ?
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 2.069(3) . ?
Co1 N1 2.095(3) . ?
Co1 N41 2.165(2) . ?
Co1 N11 2.182(2) . ?
Co1 N31 2.185(2) 6_535 ?
Co1 N61 2.205(2) 6_546 ?
N1 C1 1.169(4) . ?
C1 S1 1.624(4) . ?
N2 C2 1.158(4) . ?
C2 S2 1.628(6) . ?
C2 S2A 1.640(12) . ?
N11 C11 1.325(4) . ?
N11 C15 1.342(4) . ?
C11 C12 1.390(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.378(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(5) . ?
C13 C21 1.484(4) . ?
C14 C15 1.374(4) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C21 N21 1.371(4) . ?
C21 C22 1.388(4) . ?
N21 C25 1.372(4) . ?
C22 C23 1.392(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.361(4) . ?
C23 C33 1.491(4) . ?
C24 C25 1.371(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.511(5) . ?
C26 C29 1.520(4) . ?
C26 C28A 1.522(4) . ?
C26 C27A 1.525(4) . ?
C26 C29A 1.525(4) . ?
C26 C28 1.526(4) . ?
C26 C27 1.528(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
N31 C35 1.340(4) . ?
N31 C31 1.341(4) . ?
C31 C32 1.374(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.383(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.378(4) . ?
C34 C35 1.372(4) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
N41 C45 1.337(4) . ?
N41 C41 1.339(4) . ?
C41 C42 1.372(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.390(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.388(4) . ?
C43 C51 1.484(4) . ?
C44 C45 1.377(4) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
N51 C51 1.351(4) . ?
N51 C55 1.353(4) . ?
C51 C52 1.375(4) . ?
C52 C53 1.384(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.381(4) . ?
C53 C63 1.478(4) . ?
C54 C55 1.392(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.527(5) . ?
C56 C59 1.506(5) . ?
C56 C58 1.526(5) . ?
C56 C57 1.531(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
N61 C65 1.328(4) . ?
N61 C61 1.337(4) . ?
C61 C62 1.374(4) . ?
C61 H61A 0.9500 . ?
C62 C63 1.389(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.394(4) . ?
C64 C65 1.378(4) . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
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
Co1 N2 C2 S2A -156(3) . . . . ?
C15 N11 C11 C12 -1.3(4) . . . . ?
Co1 N11 C11 C12 169.6(2) . . . . ?
N11 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 2.3(5) . . . . ?
C11 C12 C13 C21 -177.4(3) . . . . ?
C12 C13 C14 C15 -2.2(5) . . . . ?
C21 C13 C14 C15 177.5(3) . . . . ?
C11 N11 C15 C14 1.3(5) . . . . ?
Co1 N11 C15 C14 -169.8(3) . . . . ?
C13 C14 C15 N11 0.4(5) . . . . ?
C12 C13 C21 N21 -144.2(3) . . . . ?
C14 C13 C21 N21 36.0(4) . . . . ?
C12 C13 C21 C22 38.1(5) . . . . ?
C14 C13 C21 C22 -141.6(3) . . . . ?
C22 C21 N21 C25 -2.5(5) . . . . ?
C13 C21 N21 C25 179.9(3) . . . . ?
N21 C21 C22 C23 0.5(5) . . . . ?
C13 C21 C22 C23 178.0(3) . . . . ?
C21 C22 C23 C24 2.2(5) . . . . ?
C21 C22 C23 C33 -175.1(3) . . . . ?
C22 C23 C24 C25 -2.9(5) . . . . ?
C33 C23 C24 C25 174.5(3) . . . . ?
C23 C24 C25 N21 0.8(5) . . . . ?
C23 C24 C25 C26 -175.1(3) . . . . ?
C21 N21 C25 C24 1.8(5) . . . . ?
C21 N21 C25 C26 178.0(3) . . . . ?
C24 C25 C26 C29 -6.8(4) . . . . ?
N21 C25 C26 C29 177.0(4) . . . . ?
C24 C25 C26 C28A 177.0(11) . . . . ?
N21 C25 C26 C28A 0.8(11) . . . . ?
C24 C25 C26 C27A 56.6(11) . . . . ?
N21 C25 C26 C27A -119.5(11) . . . . ?
C24 C25 C26 C29A -62.8(11) . . . . ?
N21 C25 C26 C29A 121.0(11) . . . . ?
C24 C25 C26 C28 -127.7(4) . . . . ?
N21 C25 C26 C28 56.2(4) . . . . ?
C24 C25 C26 C27 113.7(4) . . . . ?
N21 C25 C26 C27 -62.4(4) . . . . ?
C35 N31 C31 C32 1.4(5) . . . . ?
Co1 N31 C31 C32 -170.3(3) 6_536 . . . ?
N31 C31 C32 C33 1.4(5) . . . . ?
C31 C32 C33 C34 -3.1(5) . . . . ?
C31 C32 C33 C23 -179.2(3) . . . . ?
C24 C23 C33 C34 -122.3(4) . . . . ?
C22 C23 C33 C34 55.0(5) . . . . ?
C24 C23 C33 C32 53.7(5) . . . . ?
C22 C23 C33 C32 -129.0(4) . . . . ?
C32 C33 C34 C35 2.2(5) . . . . ?
C23 C33 C34 C35 178.4(3) . . . . ?
C31 N31 C35 C34 -2.3(4) . . . . ?
Co1 N31 C35 C34 169.8(2) 6_536 . . . ?
C33 C34 C35 N31 0.5(5) . . . . ?
C45 N41 C41 C42 -3.1(5) . . . . ?
Co1 N41 C41 C42 175.4(2) . . . . ?
N41 C41 C42 C43 1.6(5) . . . . ?
C41 C42 C43 C44 1.6(4) . . . . ?
C41 C42 C43 C51 -176.4(3) . . . . ?
C42 C43 C44 C45 -3.2(4) . . . . ?
C51 C43 C44 C45 174.9(3) . . . . ?
C41 N41 C45 C44 1.4(4) . . . . ?
Co1 N41 C45 C44 -177.1(2) . . . . ?
C43 C44 C45 N41 1.7(5) . . . . ?
C55 N51 C51 C52 -2.0(4) . . . . ?
C55 N51 C51 C43 177.3(3) . . . . ?
C44 C43 C51 N51 31.6(4) . . . . ?
C42 C43 C51 N51 -150.5(3) . . . . ?
C44 C43 C51 C52 -149.1(3) . . . . ?
C42 C43 C51 C52 28.8(4) . . . . ?
N51 C51 C52 C53 0.3(4) . . . . ?
C43 C51 C52 C53 -179.0(3) . . . . ?
C51 C52 C53 C54 1.6(4) . . . . ?
C51 C52 C53 C63 -177.0(3) . . . . ?
C52 C53 C54 C55 -1.8(4) . . . . ?
C63 C53 C54 C55 176.7(3) . . . . ?
C51 N51 C55 C54 1.7(4) . . . . ?
C51 N51 C55 C56 -175.4(3) . . . . ?
C53 C54 C55 N51 0.1(4) . . . . ?
C53 C54 C55 C56 177.2(3) . . . . ?
N51 C55 C56 C59 112.0(3) . . . . ?
C54 C55 C56 C59 -65.2(4) . . . . ?
N51 C55 C56 C58 -126.7(3) . . . . ?
C54 C55 C56 C58 56.1(4) . . . . ?
N51 C55 C56 C57 -6.9(4) . . . . ?
C54 C55 C56 C57 176.0(3) . . . . ?
C65 N61 C61 C62 1.7(4) . . . . ?
Co1 N61 C61 C62 -164.2(2) 6_545 . . . ?
N61 C61 C62 C63 -0.2(5) . . . . ?
C61 C62 C63 C64 -1.9(4) . . . . ?
C61 C62 C63 C53 176.6(3) . . . . ?
C54 C53 C63 C62 -156.7(3) . . . . ?
C52 C53 C63 C62 21.8(4) . . . . ?
C54 C53 C63 C64 21.7(5) . . . . ?
C52 C53 C63 C64 -159.8(3) . . . . ?
C62 C63 C64 C65 2.5(4) . . . . ?
C53 C63 C64 C65 -175.9(3) . . . . ?
C61 N61 C65 C64 -1.1(5) . . . . ?
Co1 N61 C65 C64 163.2(2) 6_545 . . . ?
C63 C64 C65 N61 -1.1(5) . . . . ?
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 0.000 0.000 0.001 881 342 ' '
2 0.500 0.500 0.177 881 342 ' '
