#------------------------------------------------------------------------------
#$Date: 2022-04-12 01:18:25 +0200 (mar 12 de abr de 2022) $
#$Revision: 274462 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/99/7709997.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_7709997
loop_
_publ_author_name
'Lou, Yu-Siang'
'Lin, Bo-Ruei'
'Wu, Chen-Ming'
'Chien, Su-Ying'
'Yang, En-Che'
_publ_section_title
;
 Phonon-induced relaxation mechanisms are changed by a chelating effect in
 a CoII single-ion magnet
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03515K
_journal_year                    2022
_chemical_formula_sum            'C45 H39 Co N4 O6 S2'
_chemical_formula_weight         854.85
_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-2018/3
_audit_update_record
;
2021-09-20 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.583(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.5098(16)
_cell_length_b                   31.080(3)
_cell_length_c                   14.1457(12)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.24
_cell_volume                     8301.1(13)
_computing_cell_refinement
'Bruker SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction
'Bruker SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            65123
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.185
_diffrn_reflns_theta_max         25.185
_diffrn_reflns_theta_min         1.982
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.8129
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       needle
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         14807
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.402
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0859
_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)+(0.1000P)²+0.0410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11666
_reflns_number_total             14807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03515k2.cif
_cod_data_source_block           ic20765_a
_cod_original_cell_volume        8301.1(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709997
_shelx_shelxl_version_number     2018/3
_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   0.889
_shelx_estimated_absorpt_t_max   0.986
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
Co1 Co 0.87735(3) 0.64292(2) 0.51745(5) 0.01810(18) Uani 1 1 d . . . A 1
S1 S 0.83622(6) 0.63328(4) 0.29269(9) 0.0180(3) Uani 1 1 d . . . A 1
S2 S 1.02322(7) 0.63497(4) 0.67416(9) 0.0240(3) Uani 1 1 d . . . A 1
O1 O 0.84673(18) 0.66796(11) 0.2299(2) 0.0261(8) Uani 1 1 d . . . A 1
O2 O 0.77160(17) 0.63553(11) 0.3265(2) 0.0240(8) Uani 1 1 d . . . A 1
O3 O 1.06847(19) 0.59766(11) 0.6915(3) 0.0321(9) Uani 1 1 d . . . A 1
O4 O 0.9684(2) 0.63725(12) 0.7268(3) 0.0326(9) Uani 1 1 d . . . A 1
N1 N 0.89773(19) 0.62943(12) 0.3899(3) 0.0170(8) Uani 1 1 d . . . A 1
N2 N 0.9818(2) 0.64093(12) 0.5618(3) 0.0205(9) Uani 1 1 d . . . A 1
N3 N 0.8137(2) 0.69526(12) 0.5276(3) 0.0195(9) Uani 1 1 d . . . A 1
N4 N 0.7911(2) 0.60852(13) 0.5368(3) 0.0188(9) Uani 1 1 d . . . A 1
C1 C 0.9704(2) 0.63163(14) 0.3915(4) 0.0174(10) Uani 1 1 d . . . A 1
C2 C 0.9980(3) 0.62852(15) 0.3102(4) 0.0232(11) Uani 1 1 d . . . A 1
H2 H 0.967390 0.625648 0.246666 0.028 Uiso 1 1 calc R U . A 1
C3 C 1.0720(3) 0.62967(16) 0.3234(4) 0.0277(12) Uani 1 1 d . . . A 1
H3 H 1.091053 0.627108 0.268157 0.033 Uiso 1 1 calc R U . A 1
C4 C 1.1167(3) 0.63440(16) 0.4138(4) 0.0270(12) Uani 1 1 d . . . A 1
H4 H 1.166471 0.634980 0.421223 0.032 Uiso 1 1 calc R U . A 1
C5 C 1.0895(3) 0.63838(15) 0.4951(4) 0.0247(11) Uani 1 1 d . . . A 1
H5 H 1.120723 0.642189 0.557936 0.030 Uiso 1 1 calc R U . A 1
C6 C 1.0165(2) 0.63681(14) 0.4853(4) 0.0184(10) Uani 1 1 d . . . A 1
C7 C 0.8351(2) 0.58501(15) 0.2262(3) 0.0197(10) Uani 1 1 d . . . A 1
C8 C 0.8589(3) 0.54707(16) 0.2743(4) 0.0273(12) Uani 1 1 d . . . A 1
H8 H 0.880160 0.547119 0.342543 0.033 Uiso 1 1 calc R U . A 1
C9 C 0.8514(3) 0.50892(16) 0.2218(4) 0.0300(13) Uani 1 1 d . . . A 1
H9 H 0.867075 0.482690 0.254645 0.036 Uiso 1 1 calc R U . A 1
C10 C 0.8216(3) 0.50862(18) 0.1232(4) 0.0343(14) Uani 1 1 d . . . A 1
C11 C 0.7982(3) 0.54728(18) 0.0753(4) 0.0350(13) Uani 1 1 d . . . A 1
H11 H 0.777540 0.547112 0.006919 0.042 Uiso 1 1 calc R U . A 1
C12 C 0.8047(3) 0.58588(17) 0.1261(4) 0.0261(12) Uani 1 1 d . . . A 1
H12 H 0.788918 0.612129 0.093403 0.031 Uiso 1 1 calc R U . A 1
C13 C 0.8122(4) 0.4666(2) 0.0659(5) 0.0525(18) Uani 1 1 d . . . A 1
H13A H 0.841038 0.444062 0.105554 0.079 Uiso 1 1 calc R U . A 1
H13B H 0.827353 0.470525 0.005489 0.079 Uiso 1 1 calc R U . A 1
H13C H 0.762262 0.458059 0.049969 0.079 Uiso 1 1 calc R U . A 1
C14 C 1.0795(3) 0.67989(17) 0.7107(3) 0.0238(11) Uani 1 1 d . . . A 1
C15 C 1.1513(3) 0.67384(18) 0.7524(4) 0.0328(13) Uani 1 1 d . . . A 1
H15 H 1.170513 0.645615 0.760943 0.039 Uiso 1 1 calc R U . A 1
C16 C 1.1943(3) 0.70899(19) 0.7812(4) 0.0370(14) Uani 1 1 d . . . A 1
H16 H 1.243342 0.704491 0.809640 0.044 Uiso 1 1 calc R U . A 1
C17 C 1.1689(3) 0.75022(19) 0.7701(4) 0.0320(13) Uani 1 1 d . . . A 1
C18 C 1.0960(3) 0.75613(18) 0.7277(4) 0.0351(14) Uani 1 1 d . . . A 1
H18 H 1.076945 0.784388 0.718408 0.042 Uiso 1 1 calc R U . A 1
C19 C 1.0520(3) 0.72089(17) 0.6994(4) 0.0325(13) Uani 1 1 d . . . A 1
H19 H 1.002728 0.725066 0.672200 0.039 Uiso 1 1 calc R U . A 1
C20 C 1.2175(3) 0.7886(2) 0.8000(5) 0.0447(16) Uani 1 1 d . . . A 1
H20A H 1.232828 0.790120 0.871441 0.067 Uiso 1 1 calc R U . A 1
H20B H 1.192027 0.814997 0.774535 0.067 Uiso 1 1 calc R U . A 1
H20C H 1.258974 0.785433 0.773398 0.067 Uiso 1 1 calc R U . A 1
C21 C 0.7480(3) 0.68135(16) 0.5335(3) 0.0215(11) Uani 1 1 d . . . A 1
C22 C 0.8254(3) 0.73809(15) 0.5278(3) 0.0227(11) Uani 1 1 d . . . A 1
C23 C 0.7723(3) 0.76794(17) 0.5371(4) 0.0294(13) Uani 1 1 d . . . A 1
H23 H 0.782242 0.797901 0.540394 0.035 Uiso 1 1 calc R U . A 1
C24 C 0.7071(3) 0.75355(18) 0.5413(4) 0.0303(13) Uani 1 1 d . . . A 1
H24 H 0.671437 0.773562 0.546374 0.036 Uiso 1 1 calc R U . A 1
C25 C 0.6927(3) 0.70951(17) 0.5382(4) 0.0262(12) Uani 1 1 d . . . A 1
C26 C 0.6237(3) 0.6920(2) 0.5372(4) 0.0327(14) Uani 1 1 d . . . A 1
H26 H 0.586551 0.711143 0.541423 0.039 Uiso 1 1 calc R U . A 1
C27 C 0.6109(3) 0.6501(2) 0.5307(4) 0.0359(14) Uani 1 1 d . . . A 1
H27 H 0.564682 0.639810 0.528207 0.043 Uiso 1 1 calc R U . A 1
C28 C 0.6663(3) 0.62024(18) 0.5275(4) 0.0279(12) Uani 1 1 d . . . A 1
C29 C 0.6551(3) 0.57623(19) 0.5218(4) 0.0341(13) Uani 1 1 d . . . A 1
H29 H 0.608929 0.565022 0.516475 0.041 Uiso 1 1 calc R U . A 1
C30 C 0.7101(3) 0.54900(18) 0.5239(4) 0.0315(13) Uani 1 1 d . . . A 1
H30 H 0.702654 0.518778 0.519972 0.038 Uiso 1 1 calc R U . A 1
C31 C 0.7792(3) 0.56628(17) 0.5322(4) 0.0253(11) Uani 1 1 d . . . A 1
C32 C 0.7347(3) 0.63598(16) 0.5330(4) 0.0225(11) Uani 1 1 d . . . A 1
C33 C 0.8927(3) 0.75468(15) 0.5114(4) 0.0226(11) Uani 1 1 d . . . A 1
C34 C 0.9261(3) 0.73504(16) 0.4466(4) 0.0238(11) Uani 1 1 d . . . A 1
H34 H 0.908045 0.708540 0.417094 0.029 Uiso 1 1 calc R U . A 1
C35 C 0.9845(3) 0.75300(19) 0.4241(4) 0.0353(13) Uani 1 1 d . . . A 1
H35 H 1.006947 0.738696 0.380648 0.042 Uiso 1 1 calc R U . A 1
C36 C 1.0105(3) 0.79209(19) 0.4653(5) 0.0433(16) Uani 1 1 d . . . A 1
H36 H 1.049762 0.805231 0.448398 0.052 Uiso 1 1 calc R U . A 1
C37 C 0.9785(3) 0.81204(19) 0.5319(5) 0.0434(16) Uani 1 1 d . . . A 1
H37 H 0.996821 0.838496 0.561438 0.052 Uiso 1 1 calc R U . A 1
C38 C 0.9205(3) 0.79350(17) 0.5550(4) 0.0348(14) Uani 1 1 d . . . A 1
H38 H 0.899393 0.807146 0.600677 0.042 Uiso 1 1 calc R U . A 1
C39 C 0.8391(3) 0.53627(16) 0.5411(4) 0.0266(12) Uani 1 1 d . . . A 1
C40 C 0.8313(3) 0.49955(17) 0.4827(4) 0.0380(14) Uani 1 1 d . . . A 1
H40 H 0.787703 0.494545 0.435865 0.046 Uiso 1 1 calc R U . A 1
C41 C 0.8859(4) 0.47037(18) 0.4918(5) 0.0424(16) Uani 1 1 d . . . A 1
H41 H 0.880294 0.445730 0.450849 0.051 Uiso 1 1 calc R U . A 1
C42 C 0.9485(4) 0.4774(2) 0.5610(6) 0.0518(18) Uani 1 1 d . . . A 1
H42 H 0.986143 0.457323 0.567887 0.062 Uiso 1 1 calc R U . A 1
C43 C 0.9570(3) 0.51302(19) 0.6200(5) 0.0469(17) Uani 1 1 d . . . A 1
H43 H 1.000216 0.517335 0.668128 0.056 Uiso 1 1 calc R U . A 1
C44 C 0.9032(3) 0.54238(17) 0.6094(4) 0.0318(13) Uani 1 1 d . . . A 1
H44 H 0.909921 0.567320 0.649503 0.038 Uiso 1 1 calc R U . A 1
Co2 Co 0.44101(3) 0.34993(2) 0.19935(5) 0.01815(18) Uani 1 1 d . . . B 1
S3 S 0.39629(6) 0.36221(4) -0.02390(9) 0.0183(3) Uani 1 1 d . . . B 1
S4 S 0.58706(6) 0.35473(4) 0.35319(9) 0.0201(3) Uani 1 1 d . . . B 1
O5 O 0.33248(17) 0.35484(10) 0.0092(3) 0.0236(8) Uani 1 1 d . . . B 1
O6 O 0.41175(18) 0.33048(10) -0.0910(2) 0.0246(8) Uani 1 1 d . . . B 1
O7 O 0.53269(19) 0.34932(11) 0.4056(3) 0.0292(9) Uani 1 1 d . . . B 1
O8 O 0.63157(19) 0.39240(11) 0.3761(2) 0.0272(8) Uani 1 1 d . . . B 1
N5 N 0.4585(2) 0.36709(13) 0.0721(3) 0.0209(9) Uani 1 1 d . . . B 1
N6 N 0.5459(2) 0.35284(12) 0.2403(3) 0.0198(9) Uani 1 1 d . . . B 1
N7 N 0.3540(2) 0.38226(14) 0.2231(3) 0.0241(10) Uani 1 1 d . . . B 1
N8 N 0.3811(2) 0.29578(13) 0.2082(3) 0.0221(9) Uani 1 1 d . . . B 1
C45 C 0.5309(2) 0.36850(14) 0.0720(4) 0.0186(10) Uani 1 1 d . . . B 1
C46 C 0.5558(3) 0.37622(15) -0.0099(4) 0.0226(11) Uani 1 1 d . . . B 1
H46 H 0.523524 0.380649 -0.071683 0.027 Uiso 1 1 calc R U . B 1
C47 C 0.6291(3) 0.37745(16) -0.0006(4) 0.0251(11) Uani 1 1 d . . . B 1
H47 H 0.646594 0.383441 -0.056111 0.030 Uiso 1 1 calc R U . B 1
C48 C 0.6760(3) 0.36995(16) 0.0891(4) 0.0262(12) Uani 1 1 d . . . B 1
H48 H 0.725552 0.370268 0.094643 0.031 Uiso 1 1 calc R U . B 1
C49 C 0.6509(3) 0.36200(15) 0.1708(4) 0.0207(11) Uani 1 1 d . . . B 1
H49 H 0.683422 0.357059 0.232195 0.025 Uiso 1 1 calc R U . B 1
C50 C 0.5783(2) 0.36120(14) 0.1635(4) 0.0172(10) Uani 1 1 d . . . B 1
C51 C 0.3855(3) 0.41236(15) -0.0853(4) 0.0208(11) Uani 1 1 d . . . B 1
C52 C 0.4045(3) 0.45022(16) -0.0349(4) 0.0284(12) Uani 1 1 d . . . B 1
H52 H 0.429357 0.449994 0.032161 0.034 Uiso 1 1 calc R U . B 1
C53 C 0.3861(3) 0.48899(16) -0.0850(4) 0.0327(13) Uani 1 1 d . . . B 1
H53 H 0.399463 0.515313 -0.051216 0.039 Uiso 1 1 calc R U . B 1
C54 C 0.3490(3) 0.49020(16) -0.1822(4) 0.0296(13) Uani 1 1 d . . . B 1
C55 C 0.3322(3) 0.45116(17) -0.2311(4) 0.0280(12) Uani 1 1 d . . . B 1
H55 H 0.307449 0.451303 -0.298132 0.034 Uiso 1 1 calc R U . B 1
C56 C 0.3506(2) 0.41230(16) -0.1843(4) 0.0230(11) Uani 1 1 d . . . B 1
H56 H 0.339643 0.385980 -0.218980 0.028 Uiso 1 1 calc R U . B 1
C57 C 0.3273(3) 0.53221(18) -0.2335(5) 0.0438(16) Uani 1 1 d . . . B 1
H57A H 0.282706 0.541899 -0.220691 0.066 Uiso 1 1 calc R U . B 1
H57B H 0.320898 0.528365 -0.303949 0.066 Uiso 1 1 calc R U . B 1
H57C H 0.364199 0.553781 -0.209287 0.066 Uiso 1 1 calc R U . B 1
C58 C 0.6451(3) 0.30988(16) 0.3824(3) 0.0201(10) Uani 1 1 d . . . B 1
C59 C 0.6178(3) 0.26911(16) 0.3772(4) 0.0265(12) Uani 1 1 d . . . B 1
H59 H 0.568003 0.264755 0.357174 0.032 Uiso 1 1 calc R U . B 1
C60 C 0.6632(3) 0.23418(17) 0.4015(4) 0.0326(13) Uani 1 1 d . . . B 1
H60 H 0.643890 0.206005 0.398709 0.039 Uiso 1 1 calc R U . B 1
C61 C 0.7356(3) 0.23946(18) 0.4295(4) 0.0299(13) Uani 1 1 d . . . B 1
C62 C 0.7624(3) 0.28054(19) 0.4349(4) 0.0373(14) Uani 1 1 d . . . B 1
H62 H 0.812216 0.284767 0.455186 0.045 Uiso 1 1 calc R U . B 1
C63 C 0.7180(3) 0.31599(18) 0.4112(4) 0.0309(13) Uani 1 1 d . . . B 1
H63 H 0.737348 0.344178 0.414632 0.037 Uiso 1 1 calc R U . B 1
C64 C 0.7842(3) 0.2013(2) 0.4548(5) 0.0470(17) Uani 1 1 d . . . B 1
H64A H 0.799364 0.198158 0.525975 0.070 Uiso 1 1 calc R U . B 1
H64B H 0.825725 0.205661 0.428879 0.070 Uiso 1 1 calc R U . B 1
H64C H 0.759030 0.175272 0.426108 0.070 Uiso 1 1 calc R U . B 1
C65 C 0.3004(3) 0.35346(18) 0.2184(4) 0.0275(12) Uani 1 1 d . . . B 1
C66 C 0.3397(3) 0.42396(18) 0.2224(4) 0.0310(13) Uani 1 1 d . . . B 1
C67 C 0.2711(3) 0.4391(2) 0.2173(4) 0.0425(16) Uani 1 1 d . . . B 1
H67 H 0.261939 0.469088 0.216940 0.051 Uiso 1 1 calc R U . B 1
C68 C 0.2173(3) 0.4101(2) 0.2128(4) 0.0460(17) Uani 1 1 d . . . B 1
H68 H 0.170608 0.420219 0.207723 0.055 Uiso 1 1 calc R U . B 1
C69 C 0.2305(3) 0.3663(2) 0.2154(4) 0.0400(15) Uani 1 1 d . . . B 1
C70 C 0.1775(3) 0.3337(3) 0.2177(4) 0.0497(19) Uani 1 1 d . . . B 1
H70 H 0.130673 0.342497 0.216429 0.060 Uiso 1 1 calc R U . B 1
C71 C 0.1925(3) 0.2922(3) 0.2214(4) 0.0465(18) Uani 1 1 d . . . B 1
H71 H 0.157460 0.271606 0.226082 0.056 Uiso 1 1 calc R U . B 1
C72 C 0.2615(3) 0.2784(2) 0.2184(4) 0.0347(15) Uani 1 1 d . . . B 1
C73 C 0.2786(3) 0.2349(2) 0.2199(4) 0.0377(15) Uani 1 1 d . . . B 1
H73 H 0.244943 0.213841 0.227027 0.045 Uiso 1 1 calc R U . B 1
C74 C 0.3439(3) 0.22247(18) 0.2110(4) 0.0334(14) Uani 1 1 d . . . B 1
H74 H 0.354937 0.192743 0.209368 0.040 Uiso 1 1 calc R U . B 1
C75 C 0.3950(3) 0.25354(16) 0.2044(4) 0.0261(12) Uani 1 1 d . . . B 1
C76 C 0.3146(3) 0.30831(18) 0.2149(4) 0.0271(12) Uani 1 1 d . . . B 1
C77 C 0.3972(3) 0.45594(17) 0.2335(4) 0.0348(14) Uani 1 1 d . . . B 1
C78 C 0.4635(3) 0.44977(17) 0.2984(5) 0.0386(15) Uani 1 1 d . . . B 1
H78 H 0.473218 0.423795 0.334719 0.046 Uiso 1 1 calc R U . B 1
C79 C 0.5150(4) 0.4812(2) 0.3100(7) 0.066(2) Uani 1 1 d . . . B 1
H79 H 0.559848 0.477015 0.354499 0.079 Uiso 1 1 calc R U . B 1
C80 C 0.5007(5) 0.5191(2) 0.2559(8) 0.078(3) Uani 1 1 d . . . B 1
H80 H 0.536066 0.540734 0.263885 0.094 Uiso 1 1 calc R U . B 1
C81 C 0.4372(5) 0.5255(2) 0.1924(6) 0.069(3) Uani 1 1 d . . . B 1
H81 H 0.428500 0.551438 0.155980 0.083 Uiso 1 1 calc R U . B 1
C82 C 0.3846(4) 0.4944(2) 0.1798(5) 0.0512(19) Uani 1 1 d . . . B 1
H82 H 0.340030 0.499205 0.134859 0.061 Uiso 1 1 calc R U . B 1
C83 C 0.4623(3) 0.23815(15) 0.1867(4) 0.0248(11) Uani 1 1 d . . . B 1
C84 C 0.4949(3) 0.26002(16) 0.1235(4) 0.0294(12) Uani 1 1 d . . . B 1
H84 H 0.476523 0.286983 0.097112 0.035 Uiso 1 1 calc R U . B 1
C85 C 0.5537(3) 0.24294(19) 0.0987(4) 0.0368(14) Uani 1 1 d . . . B 1
H85 H 0.575245 0.257955 0.055267 0.044 Uiso 1 1 calc R U . B 1
C86 C 0.5808(4) 0.2035(2) 0.1382(5) 0.0504(18) Uani 1 1 d . . . B 1
H86 H 0.620863 0.191328 0.121354 0.061 Uiso 1 1 calc R U . B 1
C87 C 0.5490(4) 0.1819(2) 0.2024(5) 0.0478(17) Uani 1 1 d . . . B 1
H87 H 0.567465 0.155050 0.229586 0.057 Uiso 1 1 calc R U . B 1
C88 C 0.4916(3) 0.19913(17) 0.2261(4) 0.0355(14) Uani 1 1 d . . . B 1
H88 H 0.470883 0.184292 0.270720 0.043 Uiso 1 1 calc R U . B 1
O9 O 0.6603(3) 0.44631(18) 0.5348(4) 0.0748(16) Uiso 1 1 d . U . C 1
H9A H 0.689922 0.427570 0.561445 0.112 Uiso 1 1 calc R U . C 1
C89 C 0.5998(6) 0.4437(3) 0.5731(8) 0.108(3) Uiso 1 1 d . U . C 1
H89A H 0.601085 0.467155 0.619874 0.162 Uiso 1 1 calc R U . C 1
H89B H 0.599691 0.416026 0.606128 0.162 Uiso 1 1 calc R U . C 1
H89C H 0.556827 0.446231 0.519679 0.162 Uiso 1 1 calc R U . C 1
O10 O 1.0369(4) 0.9309(3) 0.5575(6) 0.041(2) Uiso 0.507(4) 1 d . U P D 1
H10 H 1.034045 0.937990 0.499356 0.061 Uiso 0.507(4) 1 calc R U P D 1
C90 C 0.9752(8) 0.9436(4) 0.5837(11) 0.057(4) Uiso 0.507(4) 1 d . U P D 1
H90A H 0.986306 0.949218 0.654116 0.085 Uiso 0.507(4) 1 calc R U P D 1
H90B H 0.939683 0.920720 0.567175 0.085 Uiso 0.507(4) 1 calc R U P D 1
H90C H 0.956483 0.969900 0.548108 0.085 Uiso 0.507(4) 1 calc R U P D 1
O12 O 0.9756(5) 0.5621(3) 0.8611(7) 0.055(3) Uiso 0.507(4) 1 d D . P D 1
H1W H 0.9775(5) 0.5725(3) 0.8848(8) 0.067 Uiso 0.507(4) 1 d DR U P D 1
H2W H 0.9778(5) 0.5962(6) 0.8559(7) 0.067 Uiso 0.507(4) 1 d DR U P D 1
O11 O 0.2274(6) 0.5469(3) 0.2833(8) 0.065(3) Uiso 0.493(4) 1 d . U P D 2
H11A H 0.264818 0.534521 0.313180 0.097 Uiso 0.493(4) 1 calc R U P D 2
C91 C 0.2440(9) 0.5816(5) 0.2325(13) 0.077(5) Uiso 0.493(4) 1 d . U P D 2
H91A H 0.242102 0.608033 0.269360 0.116 Uiso 0.493(4) 1 calc R U P D 2
H91B H 0.209839 0.583430 0.168587 0.116 Uiso 0.493(4) 1 calc R U P D 2
H91C H 0.291763 0.577843 0.223317 0.116 Uiso 0.493(4) 1 calc R U P D 2
O13 O 0.1215(5) 0.5083(3) 0.1581(7) 0.056(3) Uiso 0.493(4) 1 d D U P D 2
H3W H 0.0981(6) 0.5070(3) 0.1550(7) 0.067 Uiso 0.493(4) 1 d DR U P D 2
H4W H 0.1538(7) 0.5250(4) 0.2139(11) 0.067 Uiso 0.493(4) 1 d DR U P D 2
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 Co1 N1 81.70(16) . . ?
N2 Co1 N4 138.57(16) . . ?
N1 Co1 N4 111.49(15) . . ?
N2 Co1 N3 126.18(16) . . ?
N1 Co1 N3 119.23(15) . . ?
N4 Co1 N3 82.82(15) . . ?
O1 S1 O2 115.7(2) . . ?
O1 S1 N1 113.3(2) . . ?
O2 S1 N1 104.3(2) . . ?
O1 S1 C7 106.9(2) . . ?
O2 S1 C7 108.6(2) . . ?
N1 S1 C7 107.6(2) . . ?
O3 S2 O4 116.8(2) . . ?
O3 S2 N2 113.3(2) . . ?
O4 S2 N2 104.6(2) . . ?
O3 S2 C14 106.0(2) . . ?
O4 S2 C14 107.1(2) . . ?
N2 S2 C14 108.6(2) . . ?
C1 N1 S1 123.2(3) . . ?
C1 N1 Co1 113.8(3) . . ?
S1 N1 Co1 119.4(2) . . ?
C6 N2 S2 121.9(3) . . ?
C6 N2 Co1 114.3(3) . . ?
S2 N2 Co1 122.7(2) . . ?
C22 N3 C21 118.0(4) . . ?
C22 N3 Co1 132.1(3) . . ?
C21 N3 Co1 109.9(3) . . ?
C31 N4 C32 118.7(4) . . ?
C31 N4 Co1 129.8(3) . . ?
C32 N4 Co1 110.0(3) . . ?
C2 C1 C6 119.8(4) . . ?
C2 C1 N1 125.4(5) . . ?
C6 C1 N1 114.8(4) . . ?
C1 C2 C3 119.1(5) . . ?
C4 C3 C2 121.3(5) . . ?
C3 C4 C5 119.9(5) . . ?
C4 C5 C6 120.5(5) . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 N2 126.2(5) . . ?
C1 C6 N2 114.4(4) . . ?
C8 C7 C12 121.5(5) . . ?
C8 C7 S1 120.3(4) . . ?
C12 C7 S1 118.1(4) . . ?
C7 C8 C9 119.2(5) . . ?
C10 C9 C8 120.8(5) . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 C13 120.7(6) . . ?
C11 C10 C13 119.9(6) . . ?
C12 C11 C10 121.1(5) . . ?
C11 C12 C7 118.0(5) . . ?
C19 C14 C15 119.8(5) . . ?
C19 C14 S2 120.0(4) . . ?
C15 C14 S2 120.2(4) . . ?
C16 C15 C14 119.6(5) . . ?
C17 C16 C15 122.2(5) . . ?
C16 C17 C18 117.9(5) . . ?
C16 C17 C20 121.5(5) . . ?
C18 C17 C20 120.6(5) . . ?
C19 C18 C17 120.3(5) . . ?
C14 C19 C18 120.1(5) . . ?
N3 C21 C25 123.1(5) . . ?
N3 C21 C32 118.7(4) . . ?
C25 C21 C32 118.2(5) . . ?
N3 C22 C23 121.1(5) . . ?
N3 C22 C33 119.9(4) . . ?
C23 C22 C33 118.8(5) . . ?
C24 C23 C22 120.0(5) . . ?
C23 C24 C25 120.2(5) . . ?
C24 C25 C21 117.5(5) . . ?
C24 C25 C26 123.2(5) . . ?
C21 C25 C26 119.3(5) . . ?
C27 C26 C25 121.8(5) . . ?
C26 C27 C28 120.6(5) . . ?
C29 C28 C32 118.8(5) . . ?
C29 C28 C27 122.2(5) . . ?
C32 C28 C27 119.0(5) . . ?
C30 C29 C28 120.0(5) . . ?
C29 C30 C31 119.4(5) . . ?
N4 C31 C30 121.6(5) . . ?
N4 C31 C39 119.6(4) . . ?
C30 C31 C39 118.7(5) . . ?
N4 C32 C28 121.5(5) . . ?
N4 C32 C21 117.7(4) . . ?
C28 C32 C21 120.8(4) . . ?
C34 C33 C38 118.2(5) . . ?
C34 C33 C22 122.0(5) . . ?
C38 C33 C22 119.5(5) . . ?
C35 C34 C33 121.8(5) . . ?
C34 C35 C36 119.6(6) . . ?
C35 C36 C37 119.6(6) . . ?
C38 C37 C36 120.3(6) . . ?
C37 C38 C33 120.4(5) . . ?
C44 C39 C40 118.0(5) . . ?
C44 C39 C31 121.9(5) . . ?
C40 C39 C31 120.0(5) . . ?
C41 C40 C39 121.0(6) . . ?
C42 C41 C40 119.2(6) . . ?
C43 C42 C41 120.7(6) . . ?
C44 C43 C42 119.9(6) . . ?
C43 C44 C39 121.1(6) . . ?
N6 Co2 N5 81.50(16) . . ?
N6 Co2 N8 125.17(16) . . ?
N5 Co2 N8 120.09(16) . . ?
N6 Co2 N7 139.28(16) . . ?
N5 Co2 N7 110.56(16) . . ?
N8 Co2 N7 83.47(16) . . ?
O6 S3 O5 116.0(2) . . ?
O6 S3 N5 112.6(2) . . ?
O5 S3 N5 105.8(2) . . ?
O6 S3 C51 107.2(2) . . ?
O5 S3 C51 106.9(2) . . ?
N5 S3 C51 107.9(2) . . ?
O8 S4 O7 117.1(2) . . ?
O8 S4 N6 112.1(2) . . ?
O7 S4 N6 105.0(2) . . ?
O8 S4 C58 105.7(2) . . ?
O7 S4 C58 107.2(2) . . ?
N6 S4 C58 109.5(2) . . ?
C45 N5 S3 123.5(3) . . ?
C45 N5 Co2 114.2(3) . . ?
S3 N5 Co2 118.8(2) . . ?
C50 N6 S4 123.6(3) . . ?
C50 N6 Co2 114.4(3) . . ?
S4 N6 Co2 121.0(2) . . ?
C66 N7 C65 118.9(5) . . ?
C66 N7 Co2 130.8(4) . . ?
C65 N7 Co2 108.9(3) . . ?
C75 N8 C76 118.7(4) . . ?
C75 N8 Co2 131.9(3) . . ?
C76 N8 Co2 109.3(3) . . ?
C46 C45 C50 120.6(4) . . ?
C46 C45 N5 124.6(5) . . ?
C50 C45 N5 114.8(4) . . ?
C45 C46 C47 119.4(5) . . ?
C48 C47 C46 120.2(5) . . ?
C49 C48 C47 120.2(5) . . ?
C48 C49 C50 120.4(5) . . ?
C49 C50 C45 119.1(4) . . ?
C49 C50 N6 126.1(4) . . ?
C45 C50 N6 114.8(4) . . ?
C52 C51 C56 121.4(5) . . ?
C52 C51 S3 121.0(4) . . ?
C56 C51 S3 117.3(4) . . ?
C51 C52 C53 118.2(5) . . ?
C54 C53 C52 122.0(5) . . ?
C53 C54 C55 117.9(5) . . ?
C53 C54 C57 121.1(5) . . ?
C55 C54 C57 121.0(5) . . ?
C56 C55 C54 121.6(5) . . ?
C55 C56 C51 118.8(5) . . ?
C59 C58 C63 119.9(5) . . ?
C59 C58 S4 119.7(4) . . ?
C63 C58 S4 120.4(4) . . ?
C58 C59 C60 119.6(5) . . ?
C61 C60 C59 121.5(5) . . ?
C62 C61 C60 118.4(5) . . ?
C62 C61 C64 120.7(5) . . ?
C60 C61 C64 120.9(5) . . ?
C61 C62 C63 121.2(5) . . ?
C62 C63 C58 119.5(5) . . ?
N7 C65 C69 122.7(5) . . ?
N7 C65 C76 119.4(5) . . ?
C69 C65 C76 117.9(5) . . ?
N7 C66 C67 121.6(5) . . ?
N7 C66 C77 120.3(5) . . ?
C67 C66 C77 118.0(5) . . ?
C68 C67 C66 119.4(6) . . ?
C67 C68 C69 120.7(5) . . ?
C68 C69 C65 116.7(6) . . ?
C68 C69 C70 124.0(6) . . ?
C65 C69 C70 119.4(6) . . ?
C71 C70 C69 122.0(6) . . ?
C70 C71 C72 119.6(6) . . ?
C73 C72 C76 117.9(5) . . ?
C73 C72 C71 121.1(5) . . ?
C76 C72 C71 121.0(6) . . ?
C74 C73 C72 119.9(5) . . ?
C73 C74 C75 120.3(6) . . ?
N8 C75 C74 121.0(5) . . ?
N8 C75 C83 121.3(4) . . ?
C74 C75 C83 117.6(5) . . ?
N8 C76 C72 122.1(5) . . ?
N8 C76 C65 118.1(4) . . ?
C72 C76 C65 119.8(5) . . ?
C78 C77 C82 118.6(6) . . ?
C78 C77 C66 122.0(5) . . ?
C82 C77 C66 119.4(6) . . ?
C79 C78 C77 120.4(6) . . ?
C78 C79 C80 119.6(8) . . ?
C81 C80 C79 120.8(7) . . ?
C80 C81 C82 120.7(7) . . ?
C81 C82 C77 119.9(7) . . ?
C88 C83 C84 118.1(5) . . ?
C88 C83 C75 120.4(5) . . ?
C84 C83 C75 121.2(5) . . ?
C85 C84 C83 121.0(5) . . ?
C84 C85 C86 119.3(6) . . ?
C85 C86 C87 119.8(6) . . ?
C88 C87 C86 120.1(6) . . ?
C87 C88 C83 121.7(6) . . ?
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 1.977(4) . ?
Co1 N1 1.988(4) . ?
Co1 N4 2.070(4) . ?
Co1 N3 2.073(4) . ?
S1 O1 1.444(4) . ?
S1 O2 1.458(3) . ?
S1 N1 1.586(4) . ?
S1 C7 1.768(5) . ?
S2 O3 1.440(4) . ?
S2 O4 1.451(4) . ?
S2 N2 1.602(4) . ?
S2 C14 1.771(5) . ?
N1 C1 1.415(6) . ?
N2 C6 1.420(6) . ?
N3 C22 1.350(6) . ?
N3 C21 1.375(6) . ?
N4 C31 1.332(6) . ?
N4 C32 1.383(6) . ?
C1 C2 1.390(7) . ?
C1 C6 1.412(7) . ?
C2 C3 1.408(7) . ?
C3 C4 1.363(7) . ?
C4 C5 1.389(7) . ?
C5 C6 1.395(7) . ?
C7 C8 1.382(7) . ?
C7 C12 1.391(7) . ?
C8 C9 1.387(7) . ?
C9 C10 1.370(8) . ?
C10 C11 1.398(8) . ?
C10 C13 1.524(7) . ?
C11 C12 1.387(7) . ?
C14 C19 1.377(7) . ?
C14 C15 1.388(7) . ?
C15 C16 1.376(8) . ?
C16 C17 1.369(8) . ?
C17 C18 1.410(8) . ?
C17 C20 1.515(8) . ?
C18 C19 1.387(8) . ?
C21 C25 1.404(7) . ?
C21 C32 1.433(7) . ?
C22 C23 1.421(7) . ?
C22 C33 1.482(7) . ?
C23 C24 1.363(8) . ?
C24 C25 1.396(8) . ?
C25 C26 1.450(8) . ?
C26 C27 1.324(8) . ?
C27 C28 1.434(7) . ?
C28 C29 1.384(8) . ?
C28 C32 1.405(7) . ?
C29 C30 1.362(8) . ?
C30 C31 1.428(7) . ?
C31 C39 1.476(7) . ?
C33 C34 1.392(7) . ?
C33 C38 1.401(7) . ?
C34 C35 1.377(7) . ?
C35 C36 1.387(8) . ?
C36 C37 1.400(9) . ?
C37 C38 1.380(8) . ?
C39 C44 1.388(8) . ?
C39 C40 1.395(8) . ?
C40 C41 1.379(8) . ?
C41 C42 1.376(10) . ?
C42 C43 1.372(9) . ?
C43 C44 1.371(8) . ?
Co2 N6 1.984(4) . ?
Co2 N5 1.988(4) . ?
Co2 N8 2.071(4) . ?
Co2 N7 2.071(4) . ?
S3 O6 1.452(3) . ?
S3 O5 1.454(3) . ?
S3 N5 1.585(4) . ?
S3 C51 1.771(5) . ?
S4 O8 1.445(3) . ?
S4 O7 1.449(4) . ?
S4 N6 1.598(4) . ?
S4 C58 1.778(5) . ?
N5 C45 1.413(6) . ?
N6 C50 1.412(6) . ?
N7 C66 1.325(7) . ?
N7 C65 1.366(6) . ?
N8 C75 1.344(6) . ?
N8 C76 1.381(7) . ?
C45 C46 1.384(7) . ?
C45 C50 1.408(7) . ?
C46 C47 1.404(7) . ?
C47 C48 1.384(7) . ?
C48 C49 1.386(7) . ?
C49 C50 1.394(6) . ?
C51 C52 1.378(7) . ?
C51 C56 1.395(7) . ?
C52 C53 1.398(7) . ?
C53 C54 1.385(8) . ?
C54 C55 1.394(7) . ?
C54 C57 1.502(7) . ?
C55 C56 1.380(7) . ?
C58 C59 1.370(7) . ?
C58 C63 1.391(7) . ?
C59 C60 1.389(7) . ?
C60 C61 1.378(8) . ?
C61 C62 1.375(8) . ?
C61 C64 1.503(7) . ?
C62 C63 1.389(8) . ?
C65 C69 1.411(8) . ?
C65 C76 1.434(8) . ?
C66 C67 1.404(8) . ?
C66 C77 1.477(8) . ?
C67 C68 1.371(9) . ?
C68 C69 1.385(9) . ?
C69 C70 1.452(9) . ?
C70 C71 1.322(10) . ?
C71 C72 1.422(9) . ?
C72 C73 1.393(9) . ?
C72 C76 1.401(7) . ?
C73 C74 1.368(8) . ?
C74 C75 1.407(7) . ?
C75 C83 1.477(8) . ?
C77 C78 1.398(8) . ?
C77 C82 1.405(8) . ?
C78 C79 1.380(8) . ?
C79 C80 1.394(11) . ?
C80 C81 1.348(12) . ?
C81 C82 1.387(11) . ?
C83 C88 1.396(7) . ?
C83 C84 1.397(7) . ?
C84 C85 1.386(8) . ?
C85 C86 1.396(9) . ?
C86 C87 1.395(10) . ?
C87 C88 1.357(9) . ?
O9 C89 1.420(11) . ?
O10 C90 1.404(15) . ?
O11 C91 1.377(18) . ?
