#------------------------------------------------------------------------------
#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/92/4309240.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_4309240
loop_
_publ_author_name
'Victor Wee Lin Ng'
'Seah Ling Kuan'
'Weng Kee Leong'
'Lip Lin Koh'
'Geok Kheng Tan'
'Lai Yoong Goh'
'Richard D. Webster'
_publ_section_title
;
Heterocyclic Thionates as a New Class of Bridging Ligands in Oxo-Centered
Triangular Cyclopentadienylchromium(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5229
_journal_page_last               5240
_journal_paper_doi               10.1021/ic048287e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C35.7 H37.55 Cr3 N10.85 O6 S3'
_chemical_formula_weight         966.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.677(3)
_cell_angle_beta                 109.671(3)
_cell_angle_gamma                92.603(3)
_cell_formula_units_Z            2
_cell_length_a                   11.634(2)
_cell_length_b                   13.358(2)
_cell_length_c                   15.740(3)
_cell_measurement_reflns_used    963
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.13
_cell_measurement_theta_min      2.86
_cell_volume                     2133.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27766
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.8780
_exptl_absorpt_correction_T_min  0.7628
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             991
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9757
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0832P)²+1.1763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                7607
_reflns_number_total             9757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048287esi20050415_071032_4.cif
_cod_data_source_block           4031
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2133.7(6)
_cod_original_formula_sum        'C35.70 H37.55 Cr3 N10.85 O6 S3'
_cod_database_code               4309240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.16744(4) 0.32158(4) 0.57135(4) 0.03520(14) Uani 1 1 d . . .
Cr2 Cr 0.47153(5) 0.32064(4) 0.58623(3) 0.03247(13) Uani 1 1 d . . .
Cr3 Cr 0.40885(5) 0.24025(4) 0.71353(4) 0.03847(14) Uani 1 1 d . . .
S1 S 0.23887(8) 0.50543(6) 0.59897(6) 0.0410(2) Uani 1 1 d . . .
S2 S 0.14605(8) 0.35863(7) 0.72627(6) 0.0447(2) Uani 1 1 d . . .
O1 O 0.32509(19) 0.28068(16) 0.60576(15) 0.0353(5) Uani 1 1 d . . .
O2 O 0.5590(2) 0.29685(19) 0.70496(17) 0.0400(5) Uani 1 1 d . . .
H2 H 0.609(3) 0.267(3) 0.710(3) 0.040(11) Uiso 1 1 d . . .
N1 N 0.4826(2) 0.4814(2) 0.66560(19) 0.0347(5) Uani 1 1 d . . .
N2 N 0.5930(3) 0.5446(2) 0.7314(2) 0.0438(6) Uani 1 1 d . . .
N3 N 0.5766(3) 0.6394(2) 0.7748(2) 0.0451(7) Uani 1 1 d . . .
N4 N 0.4527(2) 0.6399(2) 0.73749(19) 0.0364(6) Uani 1 1 d . . .
N5 N 0.3984(3) 0.3890(2) 0.80680(19) 0.0382(6) Uani 1 1 d . . .
N6 N 0.4950(3) 0.4683(2) 0.8781(2) 0.0424(6) Uani 1 1 d . . .
N7 N 0.4527(3) 0.5514(2) 0.9188(2) 0.0418(6) Uani 1 1 d . . .
N8 N 0.3262(2) 0.5264(2) 0.87301(19) 0.0380(6) Uani 1 1 d . . .
C1 C 0.3941(3) 0.5408(2) 0.6689(2) 0.0324(6) Uani 1 1 d . . .
C2 C 0.4040(3) 0.7353(2) 0.7753(2) 0.0381(7) Uani 1 1 d . . .
C3 C 0.4426(3) 0.7856(3) 0.8753(3) 0.0469(8) Uani 1 1 d . . .
H3 H 0.4998 0.7592 0.9170 0.056 Uiso 1 1 calc R . .
C4 C 0.3949(4) 0.8750(3) 0.9117(3) 0.0589(10) Uani 1 1 d . . .
H4 H 0.4189 0.9101 0.9794 0.071 Uiso 1 1 calc R . .
C5 C 0.3114(4) 0.9143(3) 0.8497(3) 0.0631(11) Uani 1 1 d . . .
H5 H 0.2793 0.9758 0.8754 0.076 Uiso 1 1 calc R . .
C6 C 0.2757(4) 0.8636(3) 0.7511(3) 0.0590(10) Uani 1 1 d . . .
H6 H 0.2190 0.8905 0.7093 0.071 Uiso 1 1 calc R . .
C7 C 0.3222(4) 0.7733(3) 0.7125(3) 0.0471(8) Uani 1 1 d . . .
H7 H 0.2984 0.7386 0.6448 0.057 Uiso 1 1 calc R . .
C8 C 0.2931(3) 0.4264(2) 0.8038(2) 0.0361(7) Uani 1 1 d . . .
C9 C 0.2507(3) 0.6021(3) 0.9030(2) 0.0398(7) Uani 1 1 d . . .
C10 C 0.2662(4) 0.6429(3) 1.0007(3) 0.0549(9) Uani 1 1 d . . .
H10 H 0.3237 0.6205 1.0458 0.066 Uiso 1 1 calc R . .
C11 C 0.1948(4) 0.7172(4) 1.0297(3) 0.0702(12) Uani 1 1 d . . .
H11 H 0.2024 0.7445 1.0951 0.084 Uiso 1 1 calc R . .
C12 C 0.1127(4) 0.7517(4) 0.9639(3) 0.0677(12) Uani 1 1 d . . .
H12 H 0.0659 0.8034 0.9848 0.081 Uiso 1 1 calc R . .
C13 C 0.0988(4) 0.7102(3) 0.8667(3) 0.0577(10) Uani 1 1 d . . .
H13 H 0.0419 0.7332 0.8216 0.069 Uiso 1 1 calc R . .
C14 C 0.1687(3) 0.6350(3) 0.8362(3) 0.0483(8) Uani 1 1 d . . .
H14 H 0.1602 0.6069 0.7706 0.058 Uiso 1 1 calc R . .
C15 C 0.0134(4) 0.3249(4) 0.4403(3) 0.0665(12) Uani 1 1 d . . .
H15 H 0.0018 0.3880 0.4207 0.080 Uiso 1 1 calc R . .
C16 C 0.0783(4) 0.2464(4) 0.4097(3) 0.0656(12) Uani 1 1 d . . .
H16 H 0.1206 0.2437 0.3641 0.079 Uiso 1 1 calc R . .
C17 C 0.0679(4) 0.1680(3) 0.4462(3) 0.0653(12) Uani 1 1 d . . .
H17 H 0.0991 0.0989 0.4306 0.078 Uiso 1 1 calc R . .
C18 C -0.0054(4) 0.1991(4) 0.5020(3) 0.0784(16) Uani 1 1 d . . .
H18 H -0.0364 0.1561 0.5327 0.094 Uiso 1 1 calc R . .
C19 C -0.0374(4) 0.2992(4) 0.4973(3) 0.0760(15) Uani 1 1 d . . .
H19 H -0.0940 0.3390 0.5253 0.091 Uiso 1 1 calc R . .
C20 C 0.6109(4) 0.2794(3) 0.5179(3) 0.0518(9) Uani 1 1 d . . .
H20 H 0.7005 0.2832 0.5525 0.062 Uiso 1 1 calc R . .
C21 C 0.5562(4) 0.3612(3) 0.4916(3) 0.0550(10) Uani 1 1 d . . .
H21 H 0.6005 0.4332 0.5051 0.066 Uiso 1 1 calc R . .
C22 C 0.4275(4) 0.3208(3) 0.4372(3) 0.0522(9) Uani 1 1 d . . .
H22 H 0.3664 0.3591 0.4054 0.063 Uiso 1 1 calc R . .
C23 C 0.4053(4) 0.2124(3) 0.4290(3) 0.0494(8) Uani 1 1 d . . .
H23 H 0.3252 0.1616 0.3913 0.059 Uiso 1 1 calc R . .
C24 C 0.5168(4) 0.1878(3) 0.4797(3) 0.0510(9) Uani 1 1 d . . .
H24 H 0.5294 0.1163 0.4833 0.061 Uiso 1 1 calc R . .
C25 C 0.4508(7) 0.0768(4) 0.6973(7) 0.095(2) Uani 1 1 d . . .
H25 H 0.5132 0.0442 0.6721 0.114 Uiso 1 1 calc R . .
C26 C 0.3302(8) 0.0655(4) 0.6455(4) 0.096(2) Uani 1 1 d . . .
H26 H 0.2885 0.0238 0.5747 0.115 Uiso 1 1 calc R . .
C27 C 0.2736(7) 0.1128(6) 0.7053(10) 0.124(3) Uani 1 1 d . . .
H27 H 0.1831 0.1112 0.6868 0.148 Uiso 1 1 calc R . .
C28 C 0.3570(14) 0.1523(5) 0.7944(7) 0.138(4) Uani 1 1 d . . .
H28 H 0.3393 0.1857 0.8541 0.166 Uiso 1 1 calc R . .
C29 C 0.4698(9) 0.1317(5) 0.7924(7) 0.126(3) Uani 1 1 d . . .
H29 H 0.5475 0.1456 0.8492 0.151 Uiso 1 1 calc R . .
C30 C -0.0303(6) 0.0816(7) 0.7892(5) 0.133(3) Uani 1 1 d . . .
H30A H 0.0212 0.1025 0.7585 0.199 Uiso 1 1 calc R . .
H30B H 0.0056 0.0303 0.8171 0.199 Uiso 1 1 calc R . .
H30C H -0.0350 0.1450 0.8402 0.199 Uiso 1 1 calc R . .
S3 S -0.21772(10) 0.10284(8) 0.66043(8) 0.0549(2) Uani 1 1 d . . .
O3 O -0.1406(5) 0.1312(7) 0.6204(5) 0.186(3) Uani 1 1 d . . .
O4 O -0.1554(4) 0.0313(4) 0.7162(3) 0.1128(14) Uani 1 1 d . . .
O5 O -0.3302(4) 0.0284(3) 0.5887(3) 0.1110(14) Uani 1 1 d . . .
O6 O -0.2449(4) 0.1895(3) 0.7261(3) 0.1111(16) Uani 1 1 d . . .
N1S N -0.1482(5) 0.5245(6) 0.6569(4) 0.125(2) Uani 1 1 d . . .
C1S C -0.1250(5) 0.4505(5) 0.7890(5) 0.0956(17) Uani 1 1 d . . .
H1S1 H -0.0564 0.4958 0.8478 0.143 Uiso 1 1 calc R . .
H1S2 H -0.1089 0.3773 0.7681 0.143 Uiso 1 1 calc R . .
H1S3 H -0.2009 0.4504 0.8019 0.143 Uiso 1 1 calc R . .
C2S C -0.1381(5) 0.4917(5) 0.7144(4) 0.0810(14) Uani 1 1 d . . .
N2S N -0.2371(9) -0.1653(7) 1.0241(7) 0.219(6) Uani 1 1 d D . .
C3S C -0.1925(11) -0.3585(8) 0.9944(9) 0.191(5) Uani 1 1 d . . .
H3S1 H -0.2659 -0.4081 0.9804 0.286 Uiso 1 1 calc R . .
H3S2 H -0.1259 -0.3598 1.0511 0.286 Uiso 1 1 calc R . .
H3S3 H -0.1673 -0.3802 0.9390 0.286 Uiso 1 1 calc R . .
C4S C -0.2190(7) -0.2535(8) 1.0131(5) 0.122(3) Uani 1 1 d D . .
C5S C 0.2998(7) 0.0624(6) 0.1497(7) 0.117(3) Uani 0.85 1 d PD . .
H5S1 H 0.3806 0.1065 0.1925 0.176 Uiso 0.85 1 calc PR . .
H5S2 H 0.2923 0.0422 0.0826 0.176 Uiso 0.85 1 calc PR . .
H5S3 H 0.2906 -0.0022 0.1637 0.176 Uiso 0.85 1 calc PR . .
N3S N 0.1435(12) 0.1743(13) 0.1876(11) 0.283(9) Uani 0.85 1 d PD . .
C6S C 0.2105(9) 0.1191(9) 0.1641(9) 0.151(4) Uani 0.85 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
O1 Cr1 C18 120.96(18) . . ?
O1 Cr1 C17 96.65(13) . . ?
C18 Cr1 C17 36.71(18) . . ?
O1 Cr1 C19 157.09(15) . . ?
C18 Cr1 C19 37.3(2) . . ?
C17 Cr1 C19 61.15(17) . . ?
O1 Cr1 C16 106.52(14) . . ?
C18 Cr1 C16 60.14(17) . . ?
C17 Cr1 C16 35.88(18) . . ?
C19 Cr1 C16 59.52(16) . . ?
O1 Cr1 C15 140.17(15) . . ?
C18 Cr1 C15 60.21(18) . . ?
C17 Cr1 C15 60.11(16) . . ?
C19 Cr1 C15 35.07(19) . . ?
C16 Cr1 C15 35.67(17) . . ?
O1 Cr1 S1 97.00(7) . . ?
C18 Cr1 S1 140.86(16) . . ?
C17 Cr1 S1 138.48(14) . . ?
C19 Cr1 S1 103.64(16) . . ?
C16 Cr1 S1 102.60(14) . . ?
C15 Cr1 S1 85.11(12) . . ?
O1 Cr1 S2 96.96(7) . . ?
C18 Cr1 S2 88.52(13) . . ?
C17 Cr1 S2 120.42(14) . . ?
C19 Cr1 S2 90.53(14) . . ?
C16 Cr1 S2 147.40(11) . . ?
C15 Cr1 S2 122.43(14) . . ?
S1 Cr1 S2 96.49(3) . . ?
O1 Cr2 O2 84.66(10) . . ?
O1 Cr2 N1 91.54(9) . . ?
O2 Cr2 N1 90.58(10) . . ?
O1 Cr2 C24 113.99(13) . . ?
O2 Cr2 C24 100.21(12) . . ?
N1 Cr2 C24 152.93(13) . . ?
O1 Cr2 C20 151.02(13) . . ?
O2 Cr2 C20 97.40(13) . . ?
N1 Cr2 C20 117.26(13) . . ?
C24 Cr2 C20 37.09(14) . . ?
O1 Cr2 C22 111.70(13) . . ?
O2 Cr2 C22 158.97(13) . . ?
N1 Cr2 C22 101.67(12) . . ?
C24 Cr2 C22 61.66(14) . . ?
C20 Cr2 C22 61.83(15) . . ?
O1 Cr2 C21 148.59(13) . . ?
O2 Cr2 C21 126.46(14) . . ?
N1 Cr2 C21 92.13(13) . . ?
C24 Cr2 C21 61.49(14) . . ?
C20 Cr2 C21 36.66(15) . . ?
C22 Cr2 C21 37.20(15) . . ?
O1 Cr2 C23 95.92(12) . . ?
O2 Cr2 C23 132.06(12) . . ?
N1 Cr2 C23 137.15(12) . . ?
C24 Cr2 C23 36.48(14) . . ?
C20 Cr2 C23 61.36(15) . . ?
C22 Cr2 C23 36.92(14) . . ?
C21 Cr2 C23 61.41(14) . . ?
O1 Cr2 Cr3 42.18(6) . . ?
O2 Cr2 Cr3 42.85(7) . . ?
N1 Cr2 Cr3 95.84(7) . . ?
C24 Cr2 Cr3 108.99(10) . . ?
C20 Cr2 Cr3 130.02(11) . . ?
C22 Cr2 Cr3 149.25(11) . . ?
C21 Cr2 Cr3 166.54(11) . . ?
C23 Cr2 Cr3 117.51(10) . . ?
O1 Cr3 O2 84.81(10) . . ?
O1 Cr3 N5 88.96(10) . . ?
O2 Cr3 N5 93.05(11) . . ?
O1 Cr3 C28 136.9(4) . . ?
O2 Cr3 C28 137.9(4) . . ?
N5 Cr3 C28 93.33(19) . . ?
O1 Cr3 C29 157.5(2) . . ?
O2 Cr3 C29 103.7(3) . . ?
N5 Cr3 C29 110.9(3) . . ?
C28 Cr3 C29 36.0(3) . . ?
O1 Cr3 C27 105.0(3) . . ?
O2 Cr3 C27 155.0(2) . . ?
N5 Cr3 C27 109.8(3) . . ?
C28 Cr3 C27 34.7(3) . . ?
C29 Cr3 C27 59.3(3) . . ?
O1 Cr3 C25 123.5(3) . . ?
O2 Cr3 C25 96.30(17) . . ?
N5 Cr3 C25 146.8(2) . . ?
C28 Cr3 C25 59.2(2) . . ?
C29 Cr3 C25 35.9(3) . . ?
C27 Cr3 C25 59.0(2) . . ?
O1 Cr3 C26 98.75(16) . . ?
O2 Cr3 C26 121.6(3) . . ?
N5 Cr3 C26 144.9(3) . . ?
C28 Cr3 C26 58.1(2) . . ?
C29 Cr3 C26 59.0(2) . . ?
C27 Cr3 C26 35.1(3) . . ?
C25 Cr3 C26 35.2(2) . . ?
O1 Cr3 Cr2 42.12(6) . . ?
O2 Cr3 Cr2 43.06(7) . . ?
N5 Cr3 Cr2 95.75(7) . . ?
C28 Cr3 Cr2 170.80(18) . . ?
C29 Cr3 Cr2 139.6(3) . . ?
C27 Cr3 Cr2 138.9(3) . . ?
C25 Cr3 Cr2 112.68(16) . . ?
C26 Cr3 Cr2 112.93(17) . . ?
C1 S1 Cr1 109.44(10) . . ?
C8 S2 Cr1 100.00(10) . . ?
Cr1 O1 Cr2 131.31(11) . . ?
Cr1 O1 Cr3 128.50(11) . . ?
Cr2 O1 Cr3 95.70(10) . . ?
Cr3 O2 Cr2 94.08(11) . . ?
C1 N1 N2 108.0(2) . . ?
C1 N1 Cr2 130.7(2) . . ?
N2 N1 Cr2 121.19(19) . . ?
N3 N2 N1 110.2(3) . . ?
N2 N3 N4 106.9(3) . . ?
C1 N4 N3 109.1(2) . . ?
C1 N4 C2 130.7(3) . . ?
N3 N4 C2 120.1(3) . . ?
C8 N5 N6 107.7(3) . . ?
C8 N5 Cr3 124.6(2) . . ?
N6 N5 Cr3 127.6(2) . . ?
N7 N6 N5 110.0(3) . . ?
N6 N7 N8 106.4(3) . . ?
C8 N8 N7 109.8(3) . . ?
C8 N8 C9 130.0(3) . . ?
N7 N8 C9 120.3(3) . . ?
N1 C1 N4 105.8(3) . . ?
N1 C1 S1 128.6(2) . . ?
N4 C1 S1 125.5(2) . . ?
C7 C2 C3 122.2(3) . . ?
C7 C2 N4 120.0(3) . . ?
C3 C2 N4 117.8(3) . . ?
C4 C3 C2 118.1(4) . . ?
C3 C4 C5 120.6(4) . . ?
C6 C5 C4 120.1(4) . . ?
C5 C6 C7 120.5(4) . . ?
C2 C7 C6 118.5(4) . . ?
N5 C8 N8 106.2(3) . . ?
N5 C8 S2 126.1(2) . . ?
N8 C8 S2 127.7(2) . . ?
C14 C9 C10 121.8(3) . . ?
C14 C9 N8 119.8(3) . . ?
C10 C9 N8 118.4(3) . . ?
C11 C10 C9 118.3(4) . . ?
C12 C11 C10 120.7(4) . . ?
C11 C12 C13 120.1(4) . . ?
C14 C13 C12 119.9(4) . . ?
C9 C14 C13 119.1(4) . . ?
C19 C15 C16 108.8(4) . . ?
C19 C15 Cr1 71.6(3) . . ?
C16 C15 Cr1 71.4(2) . . ?
C15 C16 C17 109.5(4) . . ?
C15 C16 Cr1 72.9(2) . . ?
C17 C16 Cr1 72.0(2) . . ?
C16 C17 C18 107.0(4) . . ?
C16 C17 Cr1 72.1(2) . . ?
C18 C17 Cr1 71.4(2) . . ?
C17 C18 C19 106.7(4) . . ?
C17 C18 Cr1 71.9(2) . . ?
C19 C18 Cr1 71.6(2) . . ?
C15 C19 C18 107.9(4) . . ?
C15 C19 Cr1 73.3(2) . . ?
C18 C19 Cr1 71.1(2) . . ?
C21 C20 C24 107.7(4) . . ?
C21 C20 Cr2 71.8(2) . . ?
C24 C20 Cr2 71.15(19) . . ?
C20 C21 C22 108.3(3) . . ?
C20 C21 Cr2 71.5(2) . . ?
C22 C21 Cr2 71.39(19) . . ?
C23 C22 C21 107.1(3) . . ?
C23 C22 Cr2 72.0(2) . . ?
C21 C22 Cr2 71.4(2) . . ?
C24 C23 C22 108.3(4) . . ?
C24 C23 Cr2 70.9(2) . . ?
C22 C23 Cr2 71.1(2) . . ?
C23 C24 C20 108.4(3) . . ?
C23 C24 Cr2 72.6(2) . . ?
C20 C24 Cr2 71.76(19) . . ?
C26 C25 C29 107.6(6) . . ?
C26 C25 Cr3 72.6(3) . . ?
C29 C25 Cr3 71.9(3) . . ?
C27 C26 C25 109.1(7) . . ?
C27 C26 Cr3 72.2(3) . . ?
C25 C26 Cr3 72.2(3) . . ?
C28 C27 C26 108.0(7) . . ?
C28 C27 Cr3 72.3(4) . . ?
C26 C27 Cr3 72.7(3) . . ?
C27 C28 C29 109.3(7) . . ?
C27 C28 Cr3 73.0(3) . . ?
C29 C28 Cr3 72.2(4) . . ?
C25 C29 C28 106.1(6) . . ?
C25 C29 Cr3 72.2(3) . . ?
C28 C29 Cr3 71.7(3) . . ?
O3 S3 O6 115.0(4) . . ?
O3 S3 O5 113.3(4) . . ?
O6 S3 O5 111.0(3) . . ?
O3 S3 O4 108.3(4) . . ?
O6 S3 O4 107.3(3) . . ?
O5 S3 O4 100.8(3) . . ?
C30 O4 S3 113.9(5) . . ?
N1S C2S C1S 179.5(8) . . ?
N2S C4S C3S 175.2(11) . . ?
N3S C6S C5S 172.0(16) . . ?
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
Cr1 O1 1.891(2) . ?
Cr1 C18 2.221(4) . ?
Cr1 C17 2.226(4) . ?
Cr1 C19 2.227(4) . ?
Cr1 C16 2.228(4) . ?
Cr1 C15 2.248(4) . ?
Cr1 S1 2.4007(10) . ?
Cr1 S2 2.4207(11) . ?
Cr2 O1 1.914(2) . ?
Cr2 O2 1.943(2) . ?
Cr2 N1 2.061(3) . ?
Cr2 C24 2.217(3) . ?
Cr2 C20 2.225(3) . ?
Cr2 C22 2.228(3) . ?
Cr2 C21 2.228(3) . ?
Cr2 C23 2.239(3) . ?
Cr2 Cr3 2.8392(7) . ?
Cr3 O1 1.916(2) . ?
Cr3 O2 1.936(2) . ?
Cr3 N5 2.072(3) . ?
Cr3 C28 2.197(5) . ?
Cr3 C29 2.204(5) . ?
Cr3 C27 2.206(5) . ?
Cr3 C25 2.208(4) . ?
Cr3 C26 2.213(5) . ?
S1 C1 1.712(3) . ?
S2 C8 1.716(3) . ?
N1 C1 1.331(4) . ?
N1 N2 1.361(4) . ?
N2 N3 1.278(4) . ?
N3 N4 1.362(4) . ?
N4 C1 1.358(4) . ?
N4 C2 1.443(4) . ?
N5 C8 1.337(4) . ?
N5 N6 1.374(4) . ?
N6 N7 1.290(4) . ?
N7 N8 1.369(4) . ?
N8 C8 1.346(4) . ?
N8 C9 1.433(4) . ?
C2 C7 1.374(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.370(5) . ?
C4 C5 1.387(6) . ?
C5 C6 1.368(6) . ?
C6 C7 1.380(5) . ?
C9 C14 1.372(5) . ?
C9 C10 1.391(5) . ?
C10 C11 1.381(5) . ?
C11 C12 1.376(6) . ?
C12 C13 1.389(6) . ?
C13 C14 1.383(5) . ?
C15 C19 1.348(7) . ?
C15 C16 1.371(6) . ?
C16 C17 1.372(7) . ?
C17 C18 1.400(7) . ?
C18 C19 1.423(7) . ?
C20 C21 1.400(6) . ?
C20 C24 1.413(6) . ?
C21 C22 1.421(6) . ?
C22 C23 1.414(5) . ?
C23 C24 1.395(5) . ?
C25 C26 1.336(9) . ?
C25 C29 1.360(10) . ?
C26 C27 1.332(10) . ?
C27 C28 1.314(12) . ?
C28 C29 1.361(12) . ?
C30 O4 1.469(7) . ?
S3 O3 1.362(5) . ?
S3 O6 1.399(3) . ?
S3 O5 1.451(4) . ?
S3 O4 1.552(4) . ?
N1S C2S 1.107(7) . ?
C1S C2S 1.423(8) . ?
N2S C4S 1.172(8) . ?
C3S C4S 1.404(12) . ?
C5S C6S 1.348(7) . ?
N3S C6S 1.162(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139129543
