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#$Date: 2024-08-05 21:43:57 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716513.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_7716513
loop_
_publ_author_name
'Besleaga, Iuliana'
'Raptová, Renáta'
'Stoica, Alexandru-Constantin'
'Milunovic, Miljan N. M.'
'Zalibera, Michal'
'Bai, Ruoli'
'Igaz, Nóra'
'Reynisson, Jóhannes'
'Kiricsi, Mónika'
'Enyedy, Éva A'
'Rapta, Peter'
'Hamel, Ernest'
'Arion, Vladimir B.'
_publ_section_title
;
 Are the metal identity and stoichiometry of metal complexes important for
 colchicine site binding and inhibition of tubulin polymerization?
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12349
_journal_page_last               12369
_journal_paper_doi               10.1039/d4dt01469c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H49 Co N10 O4 S2, 2(N O3), H2 O'
_chemical_formula_sum            'C40 H51 Co N12 O11 S2'
_chemical_formula_weight         998.97
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.389(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.607(3)
_cell_length_b                   17.3104(15)
_cell_length_c                   15.5505(15)
_cell_measurement_reflns_used    47475
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.71
_cell_measurement_theta_min      2.35
_cell_volume                     4978.6(10)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.1181
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52271
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.732
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.9271
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         10169
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0526
_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)+(0.0656P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5553
_reflns_number_total             10169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01469c2.cif
_cod_data_source_block           iub513sr
_cod_depositor_comments
'Adding full bibliography for 7716513--7716520.cif.'
_cod_original_cell_volume        4978.7(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716513
_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   0.921
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Co Co 0.33946(2) 0.43381(2) 0.50746(3) 0.01996(13) Uani 1 1 d . . . . .
S1 S 0.37210(5) 0.42576(5) 0.38507(5) 0.0238(2) Uani 1 1 d . . . . .
S2 S 0.38610(5) 0.31843(4) 0.55357(5) 0.0224(2) Uani 1 1 d . . . . .
O1 O 0.51675(14) 0.30878(13) 0.91556(17) 0.0406(7) Uani 1 1 d . . . . .
O2 O 0.07102(16) 0.2702(2) -0.08023(17) 0.0626(9) Uani 1 1 d . . . . .
H20 H 0.0310 0.2650 -0.0722 0.094 Uiso 1 1 calc R U . . .
N1 N 0.28481(14) 0.43215(13) 0.60343(16) 0.0207(6) Uani 1 1 d . . . . .
N2 N 0.25255(14) 0.38900(14) 0.43391(16) 0.0202(6) Uani 1 1 d . . . . .
N3 N 0.23897(14) 0.36191(14) 0.34574(16) 0.0217(6) Uani 1 1 d . . . . .
N4 N 0.29291(15) 0.35534(14) 0.23427(17) 0.0262(7) Uani 1 1 d . . . . .
H40 H 0.3348 0.3559 0.2249 0.031 Uiso 1 1 calc R U . . .
N5 N 0.41259(15) 0.42205(13) 0.82548(17) 0.0239(7) Uani 1 1 d . . . . .
H50 H 0.3914 0.4352 0.8740 0.029 Uiso 1 1 calc R U . . .
C1 C 0.30182(19) 0.45209(17) 0.6927(2) 0.0226(8) Uani 1 1 d . . . . .
C2 C 0.25024(19) 0.45201(18) 0.7362(2) 0.0264(8) Uani 1 1 d . . . . .
H2 H 0.2632 0.4689 0.7977 0.032 Uiso 1 1 calc R U . . .
C3 C 0.18142(19) 0.42808(19) 0.6918(2) 0.0290(8) Uani 1 1 d . . . . .
H3 H 0.1461 0.4284 0.7214 0.035 Uiso 1 1 calc R U . . .
C4 C 0.16393(19) 0.40320(18) 0.6024(2) 0.0265(8) Uani 1 1 d . . . . .
H4 H 0.1168 0.3844 0.5703 0.032 Uiso 1 1 calc R U . . .
C5 C 0.21620(19) 0.40606(17) 0.5604(2) 0.0223(8) Uani 1 1 d . . . . .
C6 C 0.20095(18) 0.38072(17) 0.4685(2) 0.0235(8) Uani 1 1 d . . . . .
H6 H 0.1555 0.3590 0.4344 0.028 Uiso 1 1 calc R U . . .
C7 C 0.29541(18) 0.37616(17) 0.3191(2) 0.0229(8) Uani 1 1 d . . . . .
C8 C 0.37895(19) 0.47292(18) 0.7447(2) 0.0270(8) Uani 1 1 d . . . . .
H8A H 0.4077 0.4695 0.7033 0.032 Uiso 1 1 calc R U . . .
H8B H 0.3807 0.5271 0.7657 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4012(2) 0.33746(17) 0.8040(2) 0.0316(9) Uani 1 1 d . . . . .
H9A H 0.3491 0.3250 0.7852 0.038 Uiso 1 1 calc R U . . .
H9B H 0.4189 0.3240 0.7532 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4414(2) 0.29248(19) 0.8865(2) 0.0373(10) Uani 1 1 d . . . . .
H10A H 0.4223 0.3051 0.9363 0.045 Uiso 1 1 calc R U . . .
H10B H 0.4337 0.2366 0.8731 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5302(2) 0.38806(19) 0.9392(2) 0.0374(9) Uani 1 1 d . . . . .
H11A H 0.5828 0.3981 0.9587 0.045 Uiso 1 1 calc R U . . .
H11B H 0.5133 0.4002 0.9910 0.045 Uiso 1 1 calc R U . . .
C12 C 0.49257(18) 0.43867(19) 0.8610(2) 0.0319(9) Uani 1 1 d . . . . .
H12A H 0.5132 0.4305 0.8116 0.038 Uiso 1 1 calc R U . . .
H12B H 0.5004 0.4934 0.8803 0.038 Uiso 1 1 calc R U . . .
C13 C 0.23306(19) 0.33282(17) 0.1584(2) 0.0242(8) Uani 1 1 d . . . . .
C14 C 0.1661(2) 0.31218(18) 0.1621(2) 0.0296(9) Uani 1 1 d . . . . .
H14 H 0.1581 0.3119 0.2191 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1105(2) 0.2920(2) 0.0839(2) 0.0368(10) Uani 1 1 d . . . . .
C16 C 0.1229(2) 0.2928(2) 0.0010(2) 0.0379(10) Uani 1 1 d . . . . .
C17 C 0.1891(2) 0.31410(19) -0.0053(2) 0.0330(9) Uani 1 1 d . . . . .
C18 C 0.2444(2) 0.33350(17) 0.0739(2) 0.0279(8) Uani 1 1 d . . . . .
H18 H 0.2905 0.3474 0.0709 0.034 Uiso 1 1 calc R U . . .
C19 C 0.0376(2) 0.2708(3) 0.0901(3) 0.0584(13) Uani 1 1 d . . . . .
H19A H 0.0405 0.2695 0.1542 0.088 Uiso 1 1 calc R U . . .
H19B H 0.0232 0.2198 0.0627 0.088 Uiso 1 1 calc R U . . .
H19C H 0.0017 0.3092 0.0573 0.088 Uiso 1 1 calc R U . . .
C20 C 0.2007(2) 0.3201(2) -0.0966(2) 0.0446(11) Uani 1 1 d . . . . .
H20A H 0.2506 0.3361 -0.0872 0.067 Uiso 1 1 calc R U . . .
H20B H 0.1673 0.3584 -0.1346 0.067 Uiso 1 1 calc R U . . .
H20C H 0.1917 0.2697 -0.1270 0.067 Uiso 1 1 calc R U . . .
O3 O -0.00307(17) 0.54807(18) 0.3995(2) 0.0717(10) Uani 1 1 d . . . . .
O4 O 0.80854(15) 0.30129(15) 0.88557(19) 0.0574(8) Uani 1 1 d . . . . .
H40D H 0.8136 0.3341 0.9271 0.086 Uiso 1 1 calc R U . . .
N6 N 0.31857(15) 0.55072(14) 0.48355(17) 0.0219(6) Uani 1 1 d . . . . .
N7 N 0.43227(14) 0.47094(14) 0.57602(17) 0.0209(6) Uani 1 1 d . . . . .
N8 N 0.49198(14) 0.42580(14) 0.61702(17) 0.0230(6) Uani 1 1 d . . . . .
N9 N 0.52574(15) 0.29759(14) 0.64308(17) 0.0246(7) Uani 1 1 d . . . . .
H90 H 0.5120 0.2498 0.6270 0.030 Uiso 1 1 calc R U . . .
N10 N 0.14139(16) 0.53400(16) 0.39755(19) 0.0334(7) Uani 1 1 d . . . . .
C21 C 0.26323(19) 0.59234(18) 0.4271(2) 0.0250(8) Uani 1 1 d . . . . .
C22 C 0.2663(2) 0.67285(19) 0.4270(2) 0.0358(9) Uani 1 1 d . . . . .
H22 H 0.2270 0.7011 0.3869 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3252(2) 0.7126(2) 0.4840(3) 0.0376(10) Uani 1 1 d . . . . .
H23 H 0.3261 0.7675 0.4850 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3822(2) 0.67027(18) 0.5390(2) 0.0336(9) Uani 1 1 d . . . . .
H24 H 0.4237 0.6956 0.5788 0.040 Uiso 1 1 calc R U . . .
C25 C 0.37880(18) 0.59069(17) 0.5359(2) 0.0233(8) Uani 1 1 d . . . . .
C26 C 0.44006(18) 0.54494(17) 0.5835(2) 0.0247(8) Uani 1 1 d . . . . .
H26 H 0.4845 0.5678 0.6190 0.030 Uiso 1 1 calc R U . . .
C27 C 0.47492(18) 0.35079(17) 0.6076(2) 0.0219(8) Uani 1 1 d . . . . .
C28 C 0.19905(18) 0.55398(18) 0.3604(2) 0.0278(8) Uani 1 1 d . . . . .
H28A H 0.1788 0.5887 0.3075 0.033 Uiso 1 1 calc R U . . .
H28B H 0.2153 0.5062 0.3380 0.033 Uiso 1 1 calc R U . . .
C29 C 0.1162(2) 0.6005(2) 0.4368(3) 0.0429(10) Uani 1 1 d . . . . .
H29A H 0.0981 0.6410 0.3898 0.052 Uiso 1 1 calc R U . . .
H29B H 0.1568 0.6224 0.4873 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0570(2) 0.5762(2) 0.4718(3) 0.0551(12) Uani 1 1 d . . . . .
H30A H 0.0750 0.5353 0.5183 0.066 Uiso 1 1 calc R U . . .
H30B H 0.0418 0.6208 0.5010 0.066 Uiso 1 1 calc R U . . .
C31 C 0.0178(2) 0.4821(3) 0.3581(3) 0.0687(14) Uani 1 1 d . . . . .
H31A H -0.0241 0.4639 0.3065 0.082 Uiso 1 1 calc R U . . .
H31B H 0.0329 0.4397 0.4032 0.082 Uiso 1 1 calc R U . . .
C32 C 0.0802(2) 0.5029(2) 0.3238(3) 0.0454(10) Uani 1 1 d . . . . .
H32A H 0.0957 0.4562 0.2985 0.055 Uiso 1 1 calc R U . . .
H32B H 0.0635 0.5417 0.2744 0.055 Uiso 1 1 calc R U . . .
C33 C 0.59833(19) 0.30492(18) 0.7025(2) 0.0242(8) Uani 1 1 d . . . . .
C34 C 0.6372(2) 0.23612(19) 0.7276(2) 0.0321(9) Uani 1 1 d . . . . .
H34 H 0.6152 0.1888 0.7018 0.038 Uiso 1 1 calc R U . . .
C35 C 0.7066(2) 0.2351(2) 0.7887(2) 0.0344(9) Uani 1 1 d . . . . .
C36 C 0.7382(2) 0.3044(2) 0.8248(2) 0.0348(9) Uani 1 1 d . . . . .
C37 C 0.7022(2) 0.37461(19) 0.7996(2) 0.0280(8) Uani 1 1 d . . . . .
C38 C 0.63192(18) 0.37397(18) 0.7382(2) 0.0231(8) Uani 1 1 d . . . . .
H38 H 0.6066 0.4213 0.7206 0.028 Uiso 1 1 calc R U . . .
C39 C 0.7454(2) 0.1593(2) 0.8162(3) 0.0545(12) Uani 1 1 d . . . . .
H39A H 0.7357 0.1260 0.7625 0.082 Uiso 1 1 calc R U . . .
H39B H 0.7283 0.1339 0.8615 0.082 Uiso 1 1 calc R U . . .
H39C H 0.7975 0.1686 0.8425 0.082 Uiso 1 1 calc R U . . .
C40 C 0.7378(2) 0.44942(19) 0.8390(2) 0.0355(9) Uani 1 1 d . . . . .
H40A H 0.7079 0.4927 0.8068 0.053 Uiso 1 1 calc R U . . .
H40B H 0.7856 0.4525 0.8319 0.053 Uiso 1 1 calc R U . . .
H40C H 0.7431 0.4519 0.9039 0.053 Uiso 1 1 calc R U . . .
N11 N 0.55135(15) 0.62649(14) 0.82380(18) 0.0209(6) Uani 1 1 d . . . . .
O5 O 0.51860(14) 0.63657(13) 0.87965(16) 0.0420(7) Uani 1 1 d . . . . .
O6 O 0.59852(15) 0.57609(14) 0.83830(19) 0.0516(8) Uani 1 1 d . . . . .
O7 O 0.53719(17) 0.66801(15) 0.75513(17) 0.0577(9) Uani 1 1 d . . . . .
N12 N 0.7428(4) 0.0916(3) 0.5925(4) 0.0324(14) Uani 0.6 1 d D . P A 1
O8 O 0.7914(3) 0.1454(3) 0.6016(4) 0.0682(8) Uani 0.6 1 d D . P A 1
O9 O 0.7579(3) 0.0247(3) 0.5684(3) 0.0682(8) Uani 0.6 1 d D . P A 1
O10 O 0.6878(3) 0.1004(3) 0.6114(3) 0.0682(8) Uani 0.6 1 d D . P A 1
N12X N 0.7890(4) 0.0931(4) 0.5907(6) 0.0324(14) Uani 0.4 1 d D . P B 2
O8X O 0.8182(5) 0.0359(4) 0.6361(5) 0.0682(8) Uani 0.4 1 d D . P B 2
O9X O 0.8335(5) 0.1346(4) 0.5596(5) 0.0682(8) Uani 0.4 1 d D . P B 2
O10X O 0.7213(6) 0.0978(6) 0.5566(6) 0.0682(8) Uani 0.4 1 d D . P B 2
O11 O 0.36500(15) 0.45408(18) 0.96508(16) 0.0624(9) Uani 1 1 d D . . . .
H11C H 0.3340 0.4937 0.9592 0.094 Uiso 1 1 d DR U . . .
H11D H 0.3769 0.4381 1.0211 0.094 Uiso 1 1 d DR 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'
Co Co 0.3494 0.9721 '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'
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 Co N7 173.69(11) . . ?
N2 Co N6 102.05(11) . . ?
N7 Co N6 82.26(11) . . ?
N2 Co N1 81.58(10) . . ?
N7 Co N1 103.06(10) . . ?
N6 Co N1 91.36(9) . . ?
N2 Co S1 85.00(8) . . ?
N7 Co S1 90.42(8) . . ?
N6 Co S1 90.21(7) . . ?
N1 Co S1 166.52(8) . . ?
N2 Co S2 91.05(8) . . ?
N7 Co S2 84.67(8) . . ?
N6 Co S2 166.89(8) . . ?
N1 Co S2 90.62(7) . . ?
S1 Co S2 90.88(3) . . ?
C7 S1 Co 95.65(10) . . ?
C27 S2 Co 96.00(11) . . ?
C11 O1 C10 110.9(3) . . ?
C16 O2 H20 109.5 . . ?
C1 N1 C5 116.9(3) . . ?
C1 N1 Co 135.2(2) . . ?
C5 N1 Co 107.89(19) . . ?
C6 N2 N3 116.7(3) . . ?
C6 N2 Co 117.8(2) . . ?
N3 N2 Co 125.39(19) . . ?
C7 N3 N2 109.8(3) . . ?
C7 N4 C13 129.7(3) . . ?
C7 N4 H40 115.2 . . ?
C13 N4 H40 115.2 . . ?
C8 N5 C9 113.3(2) . . ?
C8 N5 C12 108.1(2) . . ?
C9 N5 C12 109.1(3) . . ?
C8 N5 H50 108.8 . . ?
C9 N5 H50 108.8 . . ?
C12 N5 H50 108.8 . . ?
N1 C1 C2 121.6(3) . . ?
N1 C1 C8 118.2(3) . . ?
C2 C1 C8 120.1(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 C6 115.9(3) . . ?
C4 C5 C6 121.2(3) . . ?
N2 C6 C5 116.5(3) . . ?
N2 C6 H6 121.8 . . ?
C5 C6 H6 121.8 . . ?
N3 C7 N4 119.4(3) . . ?
N3 C7 S1 123.7(2) . . ?
N4 C7 S1 116.8(2) . . ?
N5 C8 C1 113.3(3) . . ?
N5 C8 H8A 108.9 . . ?
C1 C8 H8A 108.9 . . ?
N5 C8 H8B 108.9 . . ?
C1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 N5 108.8(3) . . ?
C10 C9 H9A 109.9 . . ?
N5 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
N5 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O1 C10 C9 111.6(3) . . ?
O1 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
O1 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
O1 C11 C12 111.0(3) . . ?
O1 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
O1 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 N5 111.2(3) . . ?
C11 C12 H12A 109.4 . . ?
N5 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
N5 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C18 119.3(3) . . ?
C14 C13 N4 125.0(3) . . ?
C18 C13 N4 115.7(3) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 C19 119.5(3) . . ?
C16 C15 C19 121.5(4) . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 O2 115.6(3) . . ?
C15 C16 O2 122.7(4) . . ?
C16 C17 C18 118.6(3) . . ?
C16 C17 C20 121.4(3) . . ?
C18 C17 C20 119.9(3) . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 O3 C31 110.1(3) . . ?
C36 O4 H40D 109.5 . . ?
C21 N6 C25 117.5(3) . . ?
C21 N6 Co 134.7(2) . . ?
C25 N6 Co 107.7(2) . . ?
C26 N7 N8 117.7(3) . . ?
C26 N7 Co 116.8(2) . . ?
N8 N7 Co 125.46(19) . . ?
C27 N8 N7 110.9(3) . . ?
C27 N9 C33 131.0(3) . . ?
C27 N9 H90 114.5 . . ?
C33 N9 H90 114.5 . . ?
C32 N10 C29 108.3(3) . . ?
C32 N10 C28 108.5(3) . . ?
C29 N10 C28 112.9(3) . . ?
N6 C21 C22 120.4(3) . . ?
N6 C21 C28 121.5(3) . . ?
C22 C21 C28 118.1(3) . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 117.8(3) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N6 C25 C24 123.0(3) . . ?
N6 C25 C26 115.9(3) . . ?
C24 C25 C26 121.0(3) . . ?
N7 C26 C25 116.8(3) . . ?
N7 C26 H26 121.6 . . ?
C25 C26 H26 121.6 . . ?
N9 C27 N8 120.0(3) . . ?
N9 C27 S2 117.6(2) . . ?
N8 C27 S2 122.3(2) . . ?
N10 C28 C21 114.4(3) . . ?
N10 C28 H28A 108.7 . . ?
C21 C28 H28A 108.7 . . ?
N10 C28 H28B 108.7 . . ?
C21 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N10 C29 C30 109.9(3) . . ?
N10 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
N10 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O3 C30 C29 110.4(4) . . ?
O3 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
O3 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
O3 C31 C32 110.4(4) . . ?
O3 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
O3 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
N10 C32 C31 110.9(3) . . ?
N10 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C38 C33 C34 118.6(3) . . ?
C38 C33 N9 125.2(3) . . ?
C34 C33 N9 116.2(3) . . ?
C35 C34 C33 121.8(3) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 118.4(3) . . ?
C34 C35 C39 119.9(3) . . ?
C36 C35 C39 121.7(4) . . ?
C35 C36 O4 116.9(3) . . ?
C35 C36 C37 121.8(3) . . ?
O4 C36 C37 121.3(3) . . ?
C38 C37 C36 118.6(3) . . ?
C38 C37 C40 120.4(3) . . ?
C36 C37 C40 121.0(3) . . ?
C33 C38 C37 120.7(3) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 N11 O7 120.4(3) . . ?
O6 N11 O5 119.8(3) . . ?
O7 N11 O5 119.8(3) . . ?
O10 N12 O9 119.4(6) . . ?
O10 N12 O8 123.9(6) . . ?
O9 N12 O8 116.5(6) . . ?
O8X N12X O10X 120.9(9) . . ?
O8X N12X O9X 113.7(8) . . ?
O10X N12X O9X 122.4(8) . . ?
H11C O11 H11D 106.9 . . ?
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
Co N2 1.876(3) . ?
Co N7 1.890(3) . ?
Co N6 2.074(2) . ?
Co N1 2.107(2) . ?
Co S1 2.2045(9) . ?
Co S2 2.2146(9) . ?
S1 C7 1.740(3) . ?
S2 C27 1.755(3) . ?
O1 C11 1.423(4) . ?
O1 C10 1.423(4) . ?
O2 C16 1.389(4) . ?
O2 H20 0.8400 . ?
N1 C1 1.360(4) . ?
N1 C5 1.365(4) . ?
N2 C6 1.302(4) . ?
N2 N3 1.388(3) . ?
N3 C7 1.327(4) . ?
N4 C7 1.353(4) . ?
N4 C13 1.415(4) . ?
N4 H40 0.8800 . ?
N5 C8 1.496(4) . ?
N5 C9 1.502(4) . ?
N5 C12 1.507(4) . ?
N5 H50 1.0000 . ?
C1 C2 1.391(4) . ?
C1 C8 1.503(4) . ?
C2 C3 1.360(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.428(4) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.484(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.482(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.381(5) . ?
C13 C18 1.404(4) . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(5) . ?
C15 C19 1.510(5) . ?
C16 C17 1.383(5) . ?
C17 C18 1.385(5) . ?
C17 C20 1.514(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O3 C30 1.417(5) . ?
O3 C31 1.434(5) . ?
O4 C36 1.391(4) . ?
O4 H40D 0.8400 . ?
N6 C21 1.355(4) . ?
N6 C25 1.378(4) . ?
N7 C26 1.291(4) . ?
N7 N8 1.375(3) . ?
N8 C27 1.337(4) . ?
N9 C27 1.334(4) . ?
N9 C33 1.422(4) . ?
N9 H90 0.8800 . ?
N10 C32 1.459(4) . ?
N10 C29 1.464(4) . ?
N10 C28 1.471(4) . ?
C21 C22 1.395(4) . ?
C21 C28 1.494(5) . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.424(4) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.497(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.532(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.389(4) . ?
C33 C34 1.398(4) . ?
C34 C35 1.376(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(5) . ?
C35 C39 1.506(5) . ?
C36 C37 1.394(4) . ?
C37 C38 1.392(4) . ?
C37 C40 1.501(4) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N11 O6 1.237(3) . ?
N11 O7 1.240(3) . ?
N11 O5 1.252(3) . ?
N12 O10 1.217(7) . ?
N12 O9 1.283(7) . ?
N12 O8 1.305(7) . ?
N12X O8X 1.241(8) . ?
N12X O10X 1.258(11) . ?
N12X O9X 1.338(9) . ?
O11 H11C 0.9009 . ?
O11 H11D 0.8681 . ?
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
N4 H40 N11 0.88 2.60 3.474(4) 170.7 3_666
N4 H40 O6 0.88 2.22 2.968(4) 143.0 3_666
N4 H40 O7 0.88 2.46 3.305(4) 161.1 3_666
N5 H50 O11 1.00 1.69 2.690(3) 173.3 .
C2 H2 O9 0.95 2.45 3.342(6) 155.7 2_656
C2 H2 O8X 0.95 2.46 3.102(8) 124.9 2_656
C8 H8A N7 0.99 2.19 3.130(4) 159.0 .
C8 H8A N8 0.99 2.56 3.528(4) 164.6 .
C9 H9B S2 0.99 2.96 3.820(3) 146.5 .
C10 H10B O7 0.99 2.54 3.207(4) 124.2 2_646
C11 H11A O10 0.99 2.57 3.357(7) 135.9 4_566
C11 H11A O10X 0.99 2.64 3.591(11) 162.0 4_566
C11 H11B O5 0.99 2.38 3.289(4) 151.9 3_667
C12 H12B O5 0.99 2.50 3.462(4) 162.5 .
C12 H12B O6 0.99 2.65 3.254(4) 119.7 .
C14 H14 N3 0.95 2.25 2.869(4) 121.8 .
C18 H18 O6 0.95 2.54 3.318(5) 139.4 3_666
O4 H40D O9X 0.84 2.04 2.813(8) 152.8 4_566
N9 H90 O5 0.88 2.04 2.906(3) 166.7 2_646
C24 H24 O1 0.95 2.27 3.041(4) 137.9 2_656
C26 H26 S1 0.95 2.83 3.587(4) 136.8 3_666
C28 H28B N2 0.99 2.48 3.125(4) 122.5 .
C28 H28B N3 0.99 2.54 3.441(4) 151.8 .
C30 H30A O3 0.99 2.63 3.339(5) 129.0 3_566
C38 H38 N8 0.95 2.29 2.907(4) 121.9 .
O11 H11C N12 0.90 2.23 3.112(7) 165.1 2_656
O11 H11C O9 0.90 1.79 2.596(6) 147.6 2_656
O11 H11C O10 0.90 2.12 2.843(6) 136.9 2_656
O11 H11C O10X 0.90 2.08 2.965(11) 169.0 2_656
O11 H11D N11 0.87 2.61 3.441(4) 161.3 3_667
O11 H11D O5 0.87 2.48 3.137(4) 133.0 3_667
O11 H11D O6 0.87 2.09 2.946(4) 167.9 3_667
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
N6 Co N2 C6 -86.7(2) . . . . ?
N1 Co N2 C6 2.9(2) . . . . ?
S1 Co N2 C6 -175.8(2) . . . . ?
S2 Co N2 C6 93.4(2) . . . . ?
N6 Co N2 N3 95.0(2) . . . . ?
N1 Co N2 N3 -175.4(2) . . . . ?
S1 Co N2 N3 5.9(2) . . . . ?
S2 Co N2 N3 -84.9(2) . . . . ?
C6 N2 N3 C7 178.3(3) . . . . ?
Co N2 N3 C7 -3.3(3) . . . . ?
C5 N1 C1 C2 -5.1(4) . . . . ?
Co N1 C1 C2 172.9(2) . . . . ?
C5 N1 C1 C8 173.6(3) . . . . ?
Co N1 C1 C8 -8.4(4) . . . . ?
N1 C1 C2 C3 3.4(5) . . . . ?
C8 C1 C2 C3 -175.3(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 -2.2(5) . . . . ?
C1 N1 C5 C4 3.4(4) . . . . ?
Co N1 C5 C4 -175.2(2) . . . . ?
C1 N1 C5 C6 -176.1(3) . . . . ?
Co N1 C5 C6 5.4(3) . . . . ?
C3 C4 C5 N1 0.3(5) . . . . ?
C3 C4 C5 C6 179.7(3) . . . . ?
N3 N2 C6 C5 177.7(2) . . . . ?
Co N2 C6 C5 -0.7(4) . . . . ?
N1 C5 C6 N2 -3.6(4) . . . . ?
C4 C5 C6 N2 177.0(3) . . . . ?
N2 N3 C7 N4 -179.0(3) . . . . ?
N2 N3 C7 S1 -2.8(4) . . . . ?
C13 N4 C7 N3 14.0(5) . . . . ?
C13 N4 C7 S1 -162.4(2) . . . . ?
Co S1 C7 N3 6.0(3) . . . . ?
Co S1 C7 N4 -177.7(2) . . . . ?
C9 N5 C8 C1 48.5(4) . . . . ?
C12 N5 C8 C1 169.6(3) . . . . ?
N1 C1 C8 N5 -120.5(3) . . . . ?
C2 C1 C8 N5 58.2(4) . . . . ?
C8 N5 C9 C10 175.6(3) . . . . ?
C12 N5 C9 C10 55.2(3) . . . . ?
C11 O1 C10 C9 61.5(4) . . . . ?
N5 C9 C10 O1 -59.7(4) . . . . ?
C10 O1 C11 C12 -58.7(4) . . . . ?
O1 C11 C12 N5 55.8(4) . . . . ?
C8 N5 C12 C11 -177.8(3) . . . . ?
C9 N5 C12 C11 -54.2(3) . . . . ?
C7 N4 C13 C14 -14.4(5) . . . . ?
C7 N4 C13 C18 164.5(3) . . . . ?
C18 C13 C14 C15 0.3(5) . . . . ?
N4 C13 C14 C15 179.1(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C13 C14 C15 C19 -179.2(3) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C19 C15 C16 C17 178.3(4) . . . . ?
C14 C15 C16 O2 177.3(3) . . . . ?
C19 C15 C16 O2 -3.7(6) . . . . ?
C15 C16 C17 C18 1.4(5) . . . . ?
O2 C16 C17 C18 -176.8(3) . . . . ?
C15 C16 C17 C20 -175.7(3) . . . . ?
O2 C16 C17 C20 6.1(5) . . . . ?
C16 C17 C18 C13 -1.1(5) . . . . ?
C20 C17 C18 C13 176.0(3) . . . . ?
C14 C13 C18 C17 0.3(5) . . . . ?
N4 C13 C18 C17 -178.6(3) . . . . ?
N6 Co N7 C26 4.8(2) . . . . ?
N1 Co N7 C26 -84.8(2) . . . . ?
S1 Co N7 C26 95.0(2) . . . . ?
S2 Co N7 C26 -174.2(2) . . . . ?
N6 Co N7 N8 -174.1(2) . . . . ?
N1 Co N7 N8 96.3(2) . . . . ?
S1 Co N7 N8 -83.9(2) . . . . ?
S2 Co N7 N8 6.9(2) . . . . ?
C26 N7 N8 C27 176.8(3) . . . . ?
Co N7 N8 C27 -4.3(3) . . . . ?
C25 N6 C21 C22 -3.8(4) . . . . ?
Co N6 C21 C22 -179.3(2) . . . . ?
C25 N6 C21 C28 173.4(3) . . . . ?
Co N6 C21 C28 -2.1(4) . . . . ?
N6 C21 C22 C23 -0.1(5) . . . . ?
C28 C21 C22 C23 -177.4(3) . . . . ?
C21 C22 C23 C24 2.2(5) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C21 N6 C25 C24 5.9(4) . . . . ?
Co N6 C25 C24 -177.5(3) . . . . ?
C21 N6 C25 C26 -170.5(3) . . . . ?
Co N6 C25 C26 6.1(3) . . . . ?
C23 C24 C25 N6 -3.9(5) . . . . ?
C23 C24 C25 C26 172.3(3) . . . . ?
N8 N7 C26 C25 176.3(2) . . . . ?
Co N7 C26 C25 -2.7(4) . . . . ?
N6 C25 C26 N7 -2.8(4) . . . . ?
C24 C25 C26 N7 -179.3(3) . . . . ?
C33 N9 C27 N8 8.9(5) . . . . ?
C33 N9 C27 S2 -168.4(2) . . . . ?
N7 N8 C27 N9 -179.8(2) . . . . ?
N7 N8 C27 S2 -2.6(3) . . . . ?
Co S2 C27 N9 -176.3(2) . . . . ?
Co S2 C27 N8 6.4(3) . . . . ?
C32 N10 C28 C21 175.5(3) . . . . ?
C29 N10 C28 C21 55.5(4) . . . . ?
N6 C21 C28 N10 87.0(4) . . . . ?
C22 C21 C28 N10 -95.7(3) . . . . ?
C32 N10 C29 C30 59.0(4) . . . . ?
C28 N10 C29 C30 179.1(3) . . . . ?
C31 O3 C30 C29 60.8(4) . . . . ?
N10 C29 C30 O3 -62.1(4) . . . . ?
C30 O3 C31 C32 -57.4(5) . . . . ?
C29 N10 C32 C31 -56.3(4) . . . . ?
C28 N10 C32 C31 -179.1(3) . . . . ?
O3 C31 C32 N10 56.1(5) . . . . ?
C27 N9 C33 C38 1.0(5) . . . . ?
C27 N9 C33 C34 179.4(3) . . . . ?
C38 C33 C34 C35 2.2(5) . . . . ?
N9 C33 C34 C35 -176.4(3) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C33 C34 C35 C39 177.9(3) . . . . ?
C34 C35 C36 O4 -179.4(3) . . . . ?
C39 C35 C36 O4 2.0(5) . . . . ?
C34 C35 C36 C37 -1.2(5) . . . . ?
C39 C35 C36 C37 -179.8(3) . . . . ?
C35 C36 C37 C38 1.6(5) . . . . ?
O4 C36 C37 C38 179.8(3) . . . . ?
C35 C36 C37 C40 -179.4(3) . . . . ?
O4 C36 C37 C40 -1.3(5) . . . . ?
C34 C33 C38 C37 -1.6(4) . . . . ?
N9 C33 C38 C37 176.7(3) . . . . ?
C36 C37 C38 C33 -0.2(5) . . . . ?
C40 C37 C38 C33 -179.1(3) . . . . ?
