#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:12:45 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707604.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_7707604
loop_
_publ_author_name
'Byrne, Nicole M.'
'Schofield, Mark H.'
'Nicholas, Aaron D.'
'Cahill, Christopher L.'
_publ_section_title
;
 Bimetallic uranyl/cobalt(II) isothiocyanates: structure, property and
 spectroscopic analysis of homo- and heterometallic phases.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9158
_journal_page_last               9172
_journal_paper_doi               10.1039/d1dt01464a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C4 Co N4 S4, 2(C4 H12 N)'
_chemical_formula_sum            'C12 H24 Co N6 S4'
_chemical_formula_weight         439.54
_chemical_name_common            '[Co(NCS)4](C4H12N)2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-04-14
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-16 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.465(5)
_cell_angle_beta                 90.187(6)
_cell_angle_gamma                114.197(5)
_cell_formula_units_Z            6
_cell_length_a                   11.1036(18)
_cell_length_b                   13.2845(18)
_cell_length_c                   24.380(4)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.678
_cell_measurement_theta_min      2.159
_cell_volume                     3261.8(9)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT 2014/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83049
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.730
_diffrn_reflns_theta_min         1.965
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'clear intense blue'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             1374
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         12389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0364
_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)+(0.0216P)²+4.5242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11604
_reflns_number_total             12389
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01464a4.cif
_cod_data_source_block           NMB_Compound_2
_cod_depositor_comments
'Adding full bibliography for 7707598--7707604.cif.'
_cod_original_cell_volume        3261.8(8)
_cod_database_code               7707604
_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_max   0.898
_shelx_estimated_absorpt_t_min   0.667
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7687(7)
 0.2313(7)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3.a Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C14(H14A,H14B,
 H14C), C21(H21A,H21B,H21C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C23(H23A,
 H23B,H23C), C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C24(H24A,H24B,H24C), C35(H35A,H35B,H35C), C30(H30A,H30B,
 H30C), C29(H29A,H29B,H29C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C25(H25A,H25B,H25C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Co2 Co 0.41787(4) 0.49523(4) 0.24695(2) 0.02183(9) Uani 1 1 d . . . . .
Co3 Co 0.16206(5) 0.81869(3) 0.45103(2) 0.02254(10) Uani 1 1 d . . . . .
Co1 Co 0.84417(5) 0.19642(3) 0.05165(2) 0.02287(10) Uani 1 1 d . . . . .
S1 S 1.03085(8) -0.04850(7) 0.09796(3) 0.02602(18) Uani 1 1 d . . . . .
S9 S 0.58625(9) 1.05995(7) 0.40336(4) 0.02684(18) Uani 1 1 d . . . . .
S4 S 0.60590(9) 0.28398(7) 0.19656(3) 0.02725(18) Uani 1 1 d . . . . .
S11 S 0.25987(10) 0.50480(7) 0.45754(4) 0.03085(19) Uani 1 1 d . . . . .
S12 S -0.15521(9) 0.70966(8) 0.30049(4) 0.0319(2) Uani 1 1 d . . . . .
S3 S 1.25708(9) 0.49305(7) 0.03178(4) 0.0348(2) Uani 1 1 d . . . . .
S5 S -0.02422(9) 0.26250(7) 0.19983(4) 0.0333(2) Uani 1 1 d . . . . .
S7 S 0.26745(10) 0.77016(8) 0.30840(4) 0.0331(2) Uani 1 1 d . . . . .
S2 S 0.56329(12) 0.13103(10) -0.10678(4) 0.0472(3) Uani 1 1 d . . . . .
S10 S -0.08029(11) 0.88444(11) 0.59866(4) 0.0489(3) Uani 1 1 d . . . . .
S8 S 0.51343(11) 0.35647(9) 0.40228(4) 0.0423(2) Uani 1 1 d . . . . .
S6 S 0.70520(13) 0.67575(11) 0.11350(5) 0.0551(3) Uani 1 1 d . . . . .
N14 N 0.0241(3) 0.6053(2) 0.14688(10) 0.0216(6) Uani 1 1 d . . . . .
N15 N 0.2550(3) 0.0538(2) 0.25921(10) 0.0187(5) Uani 1 1 d . . . . .
N17 N 0.7117(3) 0.9570(2) 0.24257(10) 0.0201(5) Uani 1 1 d . . . . .
N5 N 0.2472(3) 0.3833(2) 0.21584(12) 0.0267(6) Uani 1 1 d . . . . .
N1 N 0.8978(3) 0.0785(2) 0.06842(11) 0.0251(6) Uani 1 1 d . . . . .
N18 N 0.6402(3) 0.7696(2) 0.44802(10) 0.0205(5) Uani 1 1 d . . . . .
N13 N 0.3605(3) 0.2241(2) 0.04538(10) 0.0214(5) Uani 1 1 d . . . . .
N12 N 0.0281(3) 0.7817(2) 0.39013(12) 0.0269(6) Uani 1 1 d . . . . .
N7 N 0.3718(3) 0.6158(2) 0.27834(12) 0.0274(6) Uani 1 1 d . . . . .
N9 N 0.3308(3) 0.9369(2) 0.43488(11) 0.0249(6) Uani 1 1 d . . . . .
N2 N 0.7338(3) 0.1612(2) -0.01679(12) 0.0283(6) Uani 1 1 d . . . . .
N4 N 0.7351(3) 0.2251(2) 0.10938(12) 0.0293(6) Uani 1 1 d . . . . .
N3 N 1.0090(3) 0.3261(2) 0.04395(12) 0.0287(6) Uani 1 1 d . . . . .
N8 N 0.4770(3) 0.4323(2) 0.30420(12) 0.0322(7) Uani 1 1 d . . . . .
N11 N 0.1962(3) 0.6877(2) 0.46136(11) 0.0272(6) Uani 1 1 d . . . . .
N10 N 0.0763(3) 0.8535(2) 0.51613(11) 0.0279(6) Uani 1 1 d . . . . .
N16 N 0.0872(3) 0.5869(2) 0.64252(11) 0.0257(6) Uani 1 1 d . . . . .
N6 N 0.5438(3) 0.5552(2) 0.19156(13) 0.0335(7) Uani 1 1 d . . . . .
C7 C 0.3269(3) 0.6795(2) 0.29038(13) 0.0210(7) Uani 1 1 d . . . . .
C11 C 0.2232(3) 0.6116(3) 0.46020(13) 0.0221(7) Uani 1 1 d . . . . .
C4 C 0.6801(3) 0.2484(3) 0.14576(13) 0.0229(7) Uani 1 1 d . . . . .
C1 C 0.9547(3) 0.0266(3) 0.08117(12) 0.0203(7) Uani 1 1 d . . . . .
C8 C 0.4923(3) 0.4015(3) 0.34543(14) 0.0236(7) Uani 1 1 d . . . . .
C9 C 0.4373(3) 0.9874(3) 0.42149(12) 0.0203(7) Uani 1 1 d . . . . .
C16 C 0.2508(3) 0.1929(3) 0.00285(13) 0.0269(7) Uani 1 1 d . . . . .
H16A H 0.171697 0.132704 0.014549 0.040 Uiso 1 1 calc R . . . .
H16B H 0.231405 0.257390 -0.001495 0.040 Uiso 1 1 calc R . . . .
H16C H 0.277083 0.168005 -0.032410 0.040 Uiso 1 1 calc R . . . .
C22 C 0.3085(3) 0.0120(3) 0.21016(13) 0.0222(7) Uani 1 1 d . . . . .
H22A H 0.393911 0.069578 0.201907 0.033 Uiso 1 1 calc R . . . .
H22B H 0.320329 -0.054420 0.218157 0.033 Uiso 1 1 calc R . . . .
H22C H 0.246442 -0.006585 0.178296 0.033 Uiso 1 1 calc R . . . .
C3 C 1.1125(3) 0.3957(3) 0.03848(13) 0.0240(7) Uani 1 1 d . . . . .
C32 C 0.8031(3) 0.9930(3) 0.29275(13) 0.0265(7) Uani 1 1 d . . . . .
H32A H 0.875549 1.065104 0.288753 0.040 Uiso 1 1 calc R . . . .
H32B H 0.754407 0.999499 0.325373 0.040 Uiso 1 1 calc R . . . .
H32C H 0.839284 0.938016 0.297013 0.040 Uiso 1 1 calc R . . . .
C2 C 0.6625(3) 0.1488(3) -0.05426(14) 0.0248(7) Uani 1 1 d . . . . .
C5 C 0.1342(3) 0.3329(3) 0.20969(13) 0.0229(7) Uani 1 1 d . . . . .
C12 C -0.0478(3) 0.7527(3) 0.35259(14) 0.0227(7) Uani 1 1 d . . . . .
C14 C 0.3197(4) 0.2622(3) 0.09913(13) 0.0276(7) Uani 1 1 d . . . . .
H14A H 0.391443 0.282801 0.127200 0.041 Uiso 1 1 calc R . . . .
H14B H 0.300380 0.326707 0.094593 0.041 Uiso 1 1 calc R . . . .
H14C H 0.240464 0.202096 0.110744 0.041 Uiso 1 1 calc R . . . .
C21 C 0.1255(3) -0.0341(3) 0.27149(14) 0.0240(7) Uani 1 1 d . . . . .
H21A H 0.137518 -0.100339 0.279534 0.036 Uiso 1 1 calc R . . . .
H21B H 0.089863 -0.007002 0.303517 0.036 Uiso 1 1 calc R . . . .
H21C H 0.063672 -0.052769 0.239506 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3891(4) 0.1248(3) 0.05158(15) 0.0305(8) Uani 1 1 d . . . . .
H15A H 0.461072 0.144484 0.079450 0.046 Uiso 1 1 calc R . . . .
H15B H 0.309692 0.064747 0.063157 0.046 Uiso 1 1 calc R . . . .
H15C H 0.415081 0.100096 0.016202 0.046 Uiso 1 1 calc R . . . .
C13 C 0.4815(4) 0.3159(3) 0.02777(16) 0.0344(8) Uani 1 1 d . . . . .
H13A H 0.553300 0.336076 0.055797 0.052 Uiso 1 1 calc R . . . .
H13B H 0.508080 0.291133 -0.007463 0.052 Uiso 1 1 calc R . . . .
H13C H 0.462402 0.380519 0.023452 0.052 Uiso 1 1 calc R . . . .
C23 C 0.2361(4) 0.1547(3) 0.24696(15) 0.0293(8) Uani 1 1 d . . . . .
H23A H 0.321240 0.212763 0.238855 0.044 Uiso 1 1 calc R . . . .
H23B H 0.174192 0.135867 0.215000 0.044 Uiso 1 1 calc R . . . .
H23C H 0.200383 0.181634 0.279011 0.044 Uiso 1 1 calc R . . . .
C31 C 0.6571(3) 1.0416(3) 0.23636(15) 0.0295(8) Uani 1 1 d . . . . .
H31A H 0.729725 1.113490 0.232251 0.044 Uiso 1 1 calc R . . . .
H31B H 0.596768 1.018263 0.203624 0.044 Uiso 1 1 calc R . . . .
H31C H 0.608929 1.048324 0.269128 0.044 Uiso 1 1 calc R . . . .
C36 C 0.5604(4) 0.7997(3) 0.49065(13) 0.0251(7) Uani 1 1 d . . . . .
H36A H 0.478355 0.734618 0.494886 0.038 Uiso 1 1 calc R . . . .
H36B H 0.611413 0.824817 0.525959 0.038 Uiso 1 1 calc R . . . .
H36C H 0.539223 0.859420 0.478997 0.038 Uiso 1 1 calc R . . . .
C6 C 0.6098(4) 0.6045(3) 0.15862(14) 0.0268(7) Uani 1 1 d . . . . .
C33 C 0.7643(3) 0.8692(3) 0.44207(15) 0.0280(7) Uani 1 1 d . . . . .
H33A H 0.815382 0.893393 0.477361 0.042 Uiso 1 1 calc R . . . .
H33B H 0.816645 0.850621 0.413831 0.042 Uiso 1 1 calc R . . . .
H33C H 0.742535 0.929043 0.431088 0.042 Uiso 1 1 calc R . . . .
C10 C 0.0117(3) 0.8663(3) 0.55059(13) 0.0241(7) Uani 1 1 d . . . . .
C34 C 0.5614(4) 0.7319(3) 0.39437(13) 0.0288(8) Uani 1 1 d . . . . .
H34A H 0.479894 0.666354 0.398595 0.043 Uiso 1 1 calc R . . . .
H34B H 0.539343 0.791567 0.383310 0.043 Uiso 1 1 calc R . . . .
H34C H 0.613453 0.713145 0.366053 0.043 Uiso 1 1 calc R . . . .
C24 C 0.3504(3) 0.0832(3) 0.30798(13) 0.0276(7) Uani 1 1 d . . . . .
H24A H 0.435455 0.141107 0.299593 0.041 Uiso 1 1 calc R . . . .
H24B H 0.315167 0.110605 0.340030 0.041 Uiso 1 1 calc R . . . .
H24C H 0.362939 0.017266 0.316169 0.041 Uiso 1 1 calc R . . . .
C35 C 0.6730(4) 0.6783(3) 0.46560(15) 0.0294(8) Uani 1 1 d . . . . .
H35A H 0.591077 0.612863 0.469484 0.044 Uiso 1 1 calc R . . . .
H35B H 0.725887 0.659369 0.437759 0.044 Uiso 1 1 calc R . . . .
H35C H 0.723427 0.703067 0.501045 0.044 Uiso 1 1 calc R . . . .
C30 C 0.7864(4) 0.9475(3) 0.19302(14) 0.0328(8) Uani 1 1 d . . . . .
H30A H 0.858528 1.019756 0.189067 0.049 Uiso 1 1 calc R . . . .
H30B H 0.822912 0.892784 0.197357 0.049 Uiso 1 1 calc R . . . .
H30C H 0.726672 0.923706 0.160084 0.049 Uiso 1 1 calc R . . . .
C29 C 0.6019(3) 0.8475(3) 0.24883(15) 0.0318(8) Uani 1 1 d . . . . .
H29A H 0.553165 0.854141 0.281420 0.048 Uiso 1 1 calc R . . . .
H29B H 0.541984 0.823579 0.215962 0.048 Uiso 1 1 calc R . . . .
H29C H 0.638225 0.792657 0.253235 0.048 Uiso 1 1 calc R . . . .
C19 C 0.1395(4) 0.5794(3) 0.15907(14) 0.0333(8) Uani 1 1 d . . . . .
H19A H 0.216441 0.628058 0.140431 0.050 Uiso 1 1 calc R . . . .
H19B H 0.159312 0.591435 0.198969 0.050 Uiso 1 1 calc R . . . .
H19C H 0.118405 0.501823 0.145830 0.050 Uiso 1 1 calc R . . . .
C17 C 0.0545(5) 0.7229(3) 0.16729(19) 0.0479(10) Uani 1 1 d . . . . .
H17A H 0.131522 0.772297 0.148936 0.072 Uiso 1 1 calc R . . . .
H17B H -0.021732 0.739229 0.159121 0.072 Uiso 1 1 calc R . . . .
H17C H 0.073682 0.734594 0.207231 0.072 Uiso 1 1 calc R . . . .
C27 C -0.0350(4) 0.5085(3) 0.66610(14) 0.0367(9) Uani 1 1 d . . . . .
H27A H -0.023218 0.442063 0.673978 0.055 Uiso 1 1 calc R . . . .
H27B H -0.052209 0.544489 0.700303 0.055 Uiso 1 1 calc R . . . .
H27C H -0.109844 0.487470 0.639534 0.055 Uiso 1 1 calc R . . . .
C28 C 0.1125(4) 0.5311(4) 0.59041(15) 0.0452(10) Uani 1 1 d . . . . .
H28A H 0.124107 0.464633 0.598504 0.068 Uiso 1 1 calc R . . . .
H28B H 0.037297 0.509772 0.563997 0.068 Uiso 1 1 calc R . . . .
H28C H 0.192782 0.582201 0.574582 0.068 Uiso 1 1 calc R . . . .
C26 C 0.2006(4) 0.6183(4) 0.68347(15) 0.0432(10) Uani 1 1 d . . . . .
H26A H 0.211886 0.551622 0.691246 0.065 Uiso 1 1 calc R . . . .
H26B H 0.281479 0.670134 0.668327 0.065 Uiso 1 1 calc R . . . .
H26C H 0.182695 0.653878 0.717673 0.065 Uiso 1 1 calc R . . . .
C18 C -0.0067(5) 0.5882(4) 0.08621(15) 0.0536(13) Uani 1 1 d . . . . .
H18A H 0.070357 0.636737 0.067578 0.080 Uiso 1 1 calc R . . . .
H18B H -0.028670 0.510604 0.072583 0.080 Uiso 1 1 calc R . . . .
H18C H -0.082072 0.606019 0.078603 0.080 Uiso 1 1 calc R . . . .
C20 C -0.0929(4) 0.5316(3) 0.1751(2) 0.0503(11) Uani 1 1 d . . . . .
H20A H -0.113763 0.453952 0.162006 0.075 Uiso 1 1 calc R . . . .
H20B H -0.073243 0.543821 0.215035 0.075 Uiso 1 1 calc R . . . .
H20C H -0.168657 0.548456 0.166926 0.075 Uiso 1 1 calc R . . . .
C25 C 0.0696(5) 0.6870(3) 0.6306(2) 0.0582(13) Uani 1 1 d . . . . .
H25A H 0.150068 0.738601 0.615122 0.087 Uiso 1 1 calc R . . . .
H25B H -0.005253 0.665995 0.604072 0.087 Uiso 1 1 calc R . . . .
H25C H 0.052382 0.723015 0.664842 0.087 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'
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'
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
N5 Co2 N7 102.49(10) . . ?
N8 Co2 N5 107.82(12) . . ?
N8 Co2 N7 111.07(13) . . ?
N6 Co2 N5 113.01(13) . . ?
N6 Co2 N7 106.60(12) . . ?
N6 Co2 N8 115.15(12) . . ?
N9 Co3 N12 111.65(12) . . ?
N9 Co3 N11 107.10(12) . . ?
N9 Co3 N10 115.43(11) . . ?
N11 Co3 N12 109.53(12) . . ?
N11 Co3 N10 109.14(12) . . ?
N10 Co3 N12 103.90(12) . . ?
N1 Co1 N2 114.07(11) . . ?
N1 Co1 N4 111.52(12) . . ?
N2 Co1 N4 104.35(12) . . ?
N3 Co1 N1 105.48(12) . . ?
N3 Co1 N2 108.85(12) . . ?
N3 Co1 N4 112.72(12) . . ?
C19 N14 C18 110.1(3) . . ?
C17 N14 C19 110.0(3) . . ?
C17 N14 C18 109.0(3) . . ?
C20 N14 C19 109.6(3) . . ?
C20 N14 C17 108.8(3) . . ?
C20 N14 C18 109.4(3) . . ?
C22 N15 C24 109.6(2) . . ?
C21 N15 C22 109.2(2) . . ?
C21 N15 C23 109.3(2) . . ?
C21 N15 C24 109.9(2) . . ?
C23 N15 C22 109.6(2) . . ?
C23 N15 C24 109.2(2) . . ?
C32 N17 C31 109.1(3) . . ?
C30 N17 C32 109.3(3) . . ?
C30 N17 C31 109.6(3) . . ?
C29 N17 C32 109.3(3) . . ?
C29 N17 C31 109.8(3) . . ?
C29 N17 C30 109.8(3) . . ?
C5 N5 Co2 159.9(3) . . ?
C1 N1 Co1 165.9(3) . . ?
C36 N18 C35 109.7(2) . . ?
C33 N18 C36 108.8(2) . . ?
C33 N18 C34 109.9(3) . . ?
C33 N18 C35 109.7(3) . . ?
C34 N18 C36 108.9(3) . . ?
C34 N18 C35 109.8(3) . . ?
C16 N13 C14 109.2(3) . . ?
C16 N13 C15 108.9(2) . . ?
C16 N13 C13 109.7(3) . . ?
C15 N13 C14 110.0(3) . . ?
C13 N13 C14 109.4(3) . . ?
C13 N13 C15 109.6(3) . . ?
C12 N12 Co3 174.2(3) . . ?
C7 N7 Co2 168.5(3) . . ?
C9 N9 Co3 165.0(3) . . ?
C2 N2 Co1 171.8(3) . . ?
C4 N4 Co1 174.4(3) . . ?
C3 N3 Co1 173.3(3) . . ?
C8 N8 Co2 164.2(3) . . ?
C11 N11 Co3 170.5(3) . . ?
C10 N10 Co3 171.6(3) . . ?
C27 N16 C28 109.0(3) . . ?
C27 N16 C26 108.9(3) . . ?
C28 N16 C26 109.9(3) . . ?
C25 N16 C27 109.5(3) . . ?
C25 N16 C28 109.8(3) . . ?
C25 N16 C26 109.7(3) . . ?
C6 N6 Co2 168.1(3) . . ?
N7 C7 S7 178.5(3) . . ?
N11 C11 S11 179.1(3) . . ?
N4 C4 S4 178.7(3) . . ?
N1 C1 S1 178.5(3) . . ?
N8 C8 S8 179.0(3) . . ?
N9 C9 S9 179.0(3) . . ?
N3 C3 S3 179.2(3) . . ?
N2 C2 S2 179.6(3) . . ?
N5 C5 S5 178.9(3) . . ?
N12 C12 S12 178.9(3) . . ?
N6 C6 S6 178.6(4) . . ?
N10 C10 S10 179.4(3) . . ?
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
Co2 N5 1.960(3) . ?
Co2 N7 1.963(3) . ?
Co2 N8 1.935(3) . ?
Co2 N6 1.928(3) . ?
Co3 N12 1.976(3) . ?
Co3 N9 1.960(3) . ?
Co3 N11 1.964(3) . ?
Co3 N10 1.968(3) . ?
Co1 N1 1.966(3) . ?
Co1 N2 1.968(3) . ?
Co1 N4 1.970(3) . ?
Co1 N3 1.957(3) . ?
S1 C1 1.626(3) . ?
S9 C9 1.625(4) . ?
S4 C4 1.628(4) . ?
S11 C11 1.624(3) . ?
S12 C12 1.630(4) . ?
S3 C3 1.618(3) . ?
S5 C5 1.623(4) . ?
S7 C7 1.622(3) . ?
S2 C2 1.621(4) . ?
S10 C10 1.622(3) . ?
S8 C8 1.614(3) . ?
S6 C6 1.616(4) . ?
N14 C19 1.491(4) . ?
N14 C17 1.491(4) . ?
N14 C18 1.492(4) . ?
N14 C20 1.487(5) . ?
N15 C22 1.497(4) . ?
N15 C21 1.488(4) . ?
N15 C23 1.496(4) . ?
N15 C24 1.501(4) . ?
N17 C32 1.496(4) . ?
N17 C31 1.498(4) . ?
N17 C30 1.492(4) . ?
N17 C29 1.489(4) . ?
N5 C5 1.156(4) . ?
N1 C1 1.169(4) . ?
N18 C36 1.498(4) . ?
N18 C33 1.487(4) . ?
N18 C34 1.495(4) . ?
N18 C35 1.499(4) . ?
N13 C16 1.493(4) . ?
N13 C14 1.499(4) . ?
N13 C15 1.498(4) . ?
N13 C13 1.496(4) . ?
N12 C12 1.165(4) . ?
N7 C7 1.163(4) . ?
N9 C9 1.161(4) . ?
N2 C2 1.161(4) . ?
N4 C4 1.167(4) . ?
N3 C3 1.160(4) . ?
N8 C8 1.158(4) . ?
N11 C11 1.165(4) . ?
N10 C10 1.151(4) . ?
N16 C27 1.488(4) . ?
N16 C28 1.496(4) . ?
N16 C26 1.496(4) . ?
N16 C25 1.475(5) . ?
N6 C6 1.150(4) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7687(7)
2 0.2313(7)
