#------------------------------------------------------------------------------
#$Date: 2019-11-25 05:06:59 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/93/4129342.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_4129342
loop_
_publ_author_name
'Jing, Xu'
'He, Cheng'
'Yang, Yang'
'Duan, Chunying'
_publ_section_title
;
 A metal-organic tetrahedron as a redox vehicle to encapsulate organic
 dyes for photocatalytic proton reduction.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3967
_journal_page_last               3974
_journal_paper_doi               10.1021/jacs.5b00832
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C134 H179 Co4 N52 O15.5 S12'
_chemical_formula_weight         3386.73
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   24.7411(13)
_cell_length_b                   24.7411(13)
_cell_length_c                   109.349(6)
_cell_measurement_temperature    296(2)
_cell_volume                     57967(5)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0846
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       129
_diffrn_reflns_limit_l_min       -95
_diffrn_reflns_number            105020
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.9014
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'black red'
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             21252
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       constr
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         11347
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0735
_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)+(0.1360P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2339
_reflns_number_gt                6428
_reflns_number_total             11347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b00832_si_002.cif
_cod_data_source_block           co1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'NONE' was changed
to 'none' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Rhombohedral' was changed
to 'rhombohedral' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'R-3c  '
_cod_original_formula_sum        'C134 H179 Co4 N52 O15.50 S12'
_cod_database_code               4129342
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Co1 Co 0.87244(2) 0.27866(2) 0.033308(4) 0.04540(13) Uani 1 1 d . . .
Co2 Co 1.0000 0.0000 0.149805(8) 0.0514(2) Uani 1 3 d S . .
S1 S 0.77217(4) 0.24520(5) 0.026811(10) 0.0610(3) Uani 1 1 d . . .
S11 S 0.91985(4) 0.33629(4) 0.016152(9) 0.0507(3) Uani 1 1 d . . .
S12 S 0.95154(5) 0.04207(5) 0.160907(9) 0.0617(3) Uani 1 1 d . . .
S13 S 1.47804(4) 0.11775(5) 0.045032(9) 0.0612(3) Uani 1 1 d . . .
N1 N 0.74203(13) 0.13449(14) 0.01563(3) 0.0667(10) Uani 1 1 d . . .
H1A H 0.7526 0.1077 0.0135 0.080 Uiso 1 1 calc R . .
H1B H 0.7053 0.1281 0.0139 0.080 Uiso 1 1 calc R . .
C1 C 0.78312(14) 0.18684(17) 0.02171(3) 0.0553(11) Uani 1 1 d . . .
N2 N 0.84091(12) 0.19998(12) 0.02466(3) 0.0519(9) Uani 1 1 d . . .
C2 C 0.91149(15) 0.16927(16) 0.02477(3) 0.0520(10) Uani 1 1 d . . .
H2A H 0.9363 0.2056 0.0292 0.062 Uiso 1 1 calc R . .
N3 N 0.85738(12) 0.15779(12) 0.02093(3) 0.0508(8) Uani 1 1 d . . .
C3 C 0.93427(14) 0.12646(15) 0.02236(3) 0.0479(10) Uani 1 1 d . . .
N4 N 1.0000 0.0000 0.01802(5) 0.0543(15) Uani 1 3 d S . .
C4 C 0.90290(15) 0.07409(15) 0.01495(3) 0.0498(10) Uani 1 1 d . . .
H4A H 0.8663 0.0663 0.0111 0.060 Uiso 1 1 calc R . .
C5 C 0.92533(14) 0.03355(15) 0.01329(3) 0.0492(10) Uani 1 1 d . . .
H5A H 0.9041 -0.0008 0.0082 0.059 Uiso 1 1 calc R . .
C6 C 0.97883(14) 0.04334(14) 0.01915(3) 0.0486(10) Uani 1 1 d . . .
C7 C 1.01098(15) 0.09502(16) 0.02666(4) 0.0576(11) Uani 1 1 d . . .
H7A H 1.0469 0.1016 0.0307 0.069 Uiso 1 1 calc R . .
C8 C 0.98954(15) 0.13687(16) 0.02813(4) 0.0589(11) Uani 1 1 d . . .
H8A H 1.0119 0.1721 0.0330 0.071 Uiso 1 1 calc R . .
N11 N 1.04091(12) 0.36998(13) 0.01985(3) 0.0592(9) Uani 1 1 d . . .
H11A H 1.0698 0.3695 0.0241 0.071 Uiso 1 1 calc R . .
H11B H 1.0500 0.3896 0.0130 0.071 Uiso 1 1 calc R . .
C11 C 0.98255(15) 0.34058(14) 0.02379(3) 0.0441(9) Uani 1 1 d . . .
N12 N 0.96248(11) 0.30890(12) 0.03412(3) 0.0453(8) Uani 1 1 d . . .
C12 C 0.98834(15) 0.27021(15) 0.05045(3) 0.0491(10) Uani 1 1 d . . .
H12A H 0.9465 0.2514 0.0527 0.059 Uiso 1 1 calc R . .
N13 N 1.00749(11) 0.30561(12) 0.04078(3) 0.0468(8) Uani 1 1 d . . .
C13 C 1.03103(15) 0.25933(15) 0.05784(3) 0.0464(9) Uani 1 1 d . . .
C14 C 1.00655(16) 0.21255(17) 0.06659(4) 0.0582(11) Uani 1 1 d . . .
H14A H 0.9638 0.1914 0.0681 0.070 Uiso 1 1 calc R . .
C15 C 1.04427(16) 0.19688(17) 0.07309(3) 0.0578(11) Uani 1 1 d . . .
H15A H 1.0267 0.1642 0.0787 0.069 Uiso 1 1 calc R . .
C16 C 1.10904(15) 0.22995(16) 0.07133(3) 0.0491(9) Uani 1 1 d . . .
C17 C 1.13365(15) 0.27767(16) 0.06297(3) 0.0530(10) Uani 1 1 d . . .
H17A H 1.1767 0.3005 0.0619 0.064 Uiso 1 1 calc R . .
C18 C 1.09580(15) 0.29238(16) 0.05620(3) 0.0515(10) Uani 1 1 d . . .
H18A H 1.1134 0.3245 0.0505 0.062 Uiso 1 1 calc R . .
C21 C 0.98409(15) 0.09493(17) 0.14927(3) 0.0541(10) Uani 1 1 d . . .
N21 N 0.97862(13) 0.14632(14) 0.14774(3) 0.0616(9) Uani 1 1 d . . .
H21A H 0.9955 0.1702 0.1415 0.074 Uiso 1 1 calc R . .
H21B H 0.9582 0.1551 0.1530 0.074 Uiso 1 1 calc R . .
N22 N 1.01388(13) 0.07709(14) 0.14189(3) 0.0539(9) Uani 1 1 d . . .
C22 C 1.06722(16) 0.09675(17) 0.12414(3) 0.0540(11) Uani 1 1 d . . .
H22A H 1.0731 0.0635 0.1262 0.065 Uiso 1 1 calc R . .
N23 N 1.03849(13) 0.11378(13) 0.13178(3) 0.0517(9) Uani 1 1 d . . .
C23 C 1.09061(15) 0.12842(16) 0.11241(3) 0.0506(10) Uani 1 1 d . . .
C24 C 1.08782(15) 0.18188(16) 0.10943(3) 0.0502(10) Uani 1 1 d . . .
H24A H 1.0720 0.1986 0.1151 0.060 Uiso 1 1 calc R . .
C25 C 1.10808(15) 0.20961(16) 0.09832(3) 0.0529(10) Uani 1 1 d . . .
H25A H 1.1068 0.2457 0.0965 0.063 Uiso 1 1 calc R . .
C26 C 1.13071(14) 0.18490(16) 0.08963(3) 0.0490(9) Uani 1 1 d . . .
C27 C 1.11448(17) 0.10470(18) 0.10387(3) 0.0636(11) Uani 1 1 d . . .
H27A H 1.1171 0.0695 0.1058 0.076 Uiso 1 1 calc R . .
C28 C 1.13437(17) 0.13239(18) 0.09261(3) 0.0655(11) Uani 1 1 d . . .
H28A H 1.1503 0.1158 0.0870 0.079 Uiso 1 1 calc R . .
N31 N 1.46168(14) 0.15460(16) 0.06742(3) 0.0749(10) Uani 1 1 d . . .
H31A H 1.4433 0.1677 0.0723 0.090 Uiso 1 1 calc R . .
H31B H 1.4902 0.1477 0.0702 0.090 Uiso 1 1 calc R . .
C31 C 1.44616(15) 0.14514(17) 0.05577(4) 0.0558(11) Uani 1 1 d . . .
N32 N 1.40360(12) 0.15359(13) 0.05022(3) 0.0520(9) Uani 1 1 d . . .
C32 C 1.32454(14) 0.17342(15) 0.05248(3) 0.0497(10) Uani 1 1 d . . .
H32A H 1.3183 0.1652 0.0441 0.060 Uiso 1 1 calc R . .
N33 N 1.37098(12) 0.17187(13) 0.05768(3) 0.0512(8) Uani 1 1 d . . .
C33 C 1.28258(15) 0.18717(15) 0.05896(3) 0.0495(10) Uani 1 1 d . . .
C34 C 1.22786(15) 0.17623(16) 0.05323(3) 0.0545(10) Uani 1 1 d . . .
H34A H 1.2211 0.1631 0.0451 0.065 Uiso 1 1 calc R . .
C35 C 1.18328(15) 0.18431(17) 0.05927(3) 0.0561(10) Uani 1 1 d . . .
H35A H 1.1462 0.1750 0.0554 0.067 Uiso 1 1 calc R . .
C36 C 1.19443(15) 0.20642(16) 0.07121(3) 0.0498(10) Uani 1 1 d . . .
C37 C 1.25006(16) 0.21992(18) 0.07684(3) 0.0614(11) Uani 1 1 d . . .
H37A H 1.2582 0.2359 0.0847 0.074 Uiso 1 1 calc R . .
C38 C 1.29310(16) 0.21011(18) 0.07096(3) 0.0601(11) Uani 1 1 d . . .
H38A H 1.3297 0.2187 0.0750 0.072 Uiso 1 1 calc R . .
O42 O 1.16404(11) 0.39776(12) 0.03000(2) 0.0670(8) Uani 1 1 d . . .
N42 N 1.25682(13) 0.43153(14) 0.02021(3) 0.0599(9) Uani 1 1 d . . .
C44 C 1.21907(17) 0.41203(17) 0.02985(4) 0.0603(11) Uani 1 1 d . . .
H44A H 1.2362 0.4089 0.0372 0.072 Uiso 1 1 calc R . .
C45 C 1.23573(19) 0.4368(2) 0.00830(4) 0.0763(13) Uani 1 1 d . . .
H45A H 1.1919 0.4230 0.0086 0.114 Uiso 1 1 calc R . .
H45B H 1.2429 0.4115 0.0026 0.114 Uiso 1 1 calc R . .
H45C H 1.2583 0.4796 0.0057 0.114 Uiso 1 1 calc R . .
C46 C 1.32228(18) 0.4500(2) 0.02145(5) 0.0935(18) Uani 1 1 d . . .
H46A H 1.3307 0.4442 0.0298 0.140 Uiso 1 1 calc R . .
H46B H 1.3477 0.4932 0.0193 0.140 Uiso 1 1 calc R . .
H46C H 1.3317 0.4249 0.0161 0.140 Uiso 1 1 calc R . .
N10 N 1.14845(12) 0.21346(14) 0.07776(3) 0.0555(8) Uani 1 1 d . . .
O43 O 0.62147(11) 0.07748(11) 0.00119(2) 0.0633(8) Uani 1 1 d . . .
N43 N 0.55751(13) 0.04962(16) 0.01762(3) 0.0663(10) Uani 1 1 d . . .
C47 C 0.57953(16) 0.03772(18) 0.00763(4) 0.0596(11) Uani 1 1 d . . .
H47A H 0.5621 -0.0038 0.0053 0.072 Uiso 1 1 calc R . .
C48 C 0.5822(2) 0.1156(2) 0.02118(5) 0.1003(18) Uani 1 1 d . . .
H48A H 0.6141 0.1423 0.0155 0.150 Uiso 1 1 calc R . .
H48B H 0.5996 0.1222 0.0293 0.150 Uiso 1 1 calc R . .
H48C H 0.5490 0.1251 0.0211 0.150 Uiso 1 1 calc R . .
C49 C 0.5086(2) -0.0012(2) 0.02486(5) 0.1076(17) Uani 1 1 d . . .
H49A H 0.4988 -0.0406 0.0213 0.161 Uiso 1 1 calc R . .
H49B H 0.4719 0.0027 0.0249 0.161 Uiso 1 1 calc R . .
H49C H 0.5230 0.0010 0.0331 0.161 Uiso 1 1 calc R . .
N41 N 0.73455(16) -0.0703(2) 0.01557(4) 0.0905(15) Uani 1 1 d . . .
O41 O 0.7236(2) 0.01081(19) 0.00978(5) 0.168(2) Uani 1 1 d . . .
C41 C 0.7220(2) -0.0375(3) 0.00759(6) 0.104(2) Uani 1 1 d . . .
H41A H 0.7111 -0.0532 -0.0003 0.125 Uiso 1 1 calc R . .
C42 C 0.7328(2) -0.1271(2) 0.01214(5) 0.0974(18) Uani 1 1 d . . .
H42A H 0.7194 -0.1369 0.0038 0.146 Uiso 1 1 calc R . .
H42B H 0.7042 -0.1604 0.0173 0.146 Uiso 1 1 calc R . .
H42C H 0.7737 -0.1220 0.0130 0.146 Uiso 1 1 calc R . .
C43 C 0.7534(3) -0.0510(3) 0.02800(5) 0.139(3) Uani 1 1 d . . .
H43A H 0.7538 -0.0126 0.0295 0.208 Uiso 1 1 calc R . .
H43B H 0.7944 -0.0450 0.0293 0.208 Uiso 1 1 calc R . .
H43C H 0.7245 -0.0826 0.0335 0.208 Uiso 1 1 calc R . .
N44 N 0.8586(3) 0.4972(2) 0.06632(5) 0.108(2) Uani 0.50 1 d PDU . .
O44 O 0.8767(3) 0.42828(19) 0.07683(4) 0.0813(15) Uani 0.50 1 d PU . .
C50 C 0.8565(4) 0.4431(3) 0.06882(8) 0.126(3) Uani 0.50 1 d PDU . .
H50A H 0.8349 0.4119 0.0631 0.151 Uiso 0.50 1 calc PR . .
C51 C 0.8952(5) 0.5464(3) 0.07431(8) 0.143(4) Uani 0.50 1 d PDU . .
H51A H 0.9068 0.5305 0.0812 0.215 Uiso 0.50 1 calc PR . .
H51B H 0.8718 0.5654 0.0770 0.215 Uiso 0.50 1 calc PR . .
H51C H 0.9321 0.5768 0.0701 0.215 Uiso 0.50 1 calc PR . .
C52 C 0.8349(4) 0.5117(4) 0.05652(7) 0.128(4) Uani 0.50 1 d PDU . .
H52A H 0.8075 0.4743 0.0521 0.192 Uiso 0.50 1 calc PR . .
H52B H 0.8684 0.5397 0.0513 0.192 Uiso 0.50 1 calc PR . .
H52C H 0.8120 0.5314 0.0592 0.192 Uiso 0.50 1 calc PR . .
N45 N 1.0513(2) 0.4678(2) 0.06210(5) 0.134(2) Uani 0.50 1 d PDU . .
O45 O 1.0449(5) 0.5540(5) 0.05924(12) 0.194(4) Uani 0.50 1 d PU . .
C53 C 1.0425(4) 0.5149(3) 0.06596(11) 0.172(4) Uani 0.50 1 d PDU . .
H53A H 1.0344 0.5168 0.0742 0.206 Uiso 0.50 1 calc PR . .
C54 C 1.0331(5) 0.4163(3) 0.06930(8) 0.160(4) Uani 0.50 1 d PDU . .
H54A H 1.0176 0.4220 0.0769 0.240 Uiso 0.50 1 calc PR . .
H54B H 1.0682 0.4106 0.0708 0.240 Uiso 0.50 1 calc PR . .
H54C H 1.0008 0.3802 0.0652 0.240 Uiso 0.50 1 calc PR . .
C55 C 1.0764(4) 0.4704(4) 0.05077(7) 0.144(3) Uani 0.50 1 d PDU . .
H55A H 1.0882 0.5099 0.0470 0.216 Uiso 0.50 1 calc PR . .
H55B H 1.0461 0.4373 0.0457 0.216 Uiso 0.50 1 calc PR . .
H55C H 1.1126 0.4659 0.0516 0.216 Uiso 0.50 1 calc PR . .
O61 O 1.0598(4) 0.6758(6) 0.05299(14) 0.154(5) Uiso 0.33 1 d PD A 1
C61 C 0.9852(6) 0.6303(10) 0.0495(2) 0.165(9) Uiso 0.33 1 d PD A 1
O62 O 1.0299(6) 0.6752(5) 0.05365(15) 0.158(6) Uiso 0.33 1 d PD B 2
C62 C 1.0479(9) 0.6232(8) 0.0489(2) 0.178(10) Uiso 0.33 1 d PD B 2
O1W O 0.6667 0.3333 0.03491(18) 0.169(7) Uiso 0.50 3 d SP C 1
O2W O 0.7092(11) 0.3627(14) 0.0527(2) 0.157(11) Uiso 0.17 1 d P . 2
O3W O 1.0000 0.0000 0.06385(12) 0.111(4) Uiso 0.50 3 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Co1 N12 102.36(12) . .
N2 Co1 N32 101.59(13) . 2_645
N12 Co1 N32 101.48(11) . 2_645
N2 Co1 S11 92.83(9) . .
N12 Co1 S11 70.73(8) . .
N32 Co1 S11 164.91(10) 2_645 .
N2 Co1 S1 70.65(9) . .
N12 Co1 S1 164.59(9) . .
N32 Co1 S1 93.48(8) 2_645 .
S11 Co1 S1 95.48(4) . .
N2 Co1 S13 164.66(9) . 2_645
N12 Co1 S13 92.22(9) . 2_645
N32 Co1 S13 70.41(10) 2_645 2_645
S11 Co1 S13 96.51(4) . 2_645
S1 Co1 S13 96.29(4) . 2_645
N22 Co2 N22 102.03(11) 2_645 .
N22 Co2 N22 102.03(11) 2_645 3_765
N22 Co2 N22 102.03(11) . 3_765
N22 Co2 S12 163.29(9) 2_645 3_765
N22 Co2 S12 94.29(8) . 3_765
N22 Co2 S12 70.65(10) 3_765 3_765
N22 Co2 S12 70.65(10) 2_645 2_645
N22 Co2 S12 163.29(9) . 2_645
N22 Co2 S12 94.29(8) 3_765 2_645
S12 Co2 S12 94.50(5) 3_765 2_645
N22 Co2 S12 94.29(8) 2_645 .
N22 Co2 S12 70.65(10) . .
N22 Co2 S12 163.29(10) 3_765 .
S12 Co2 S12 94.50(5) 3_765 .
S12 Co2 S12 94.50(5) 2_645 .
C1 S1 Co1 78.75(11) . .
C11 S11 Co1 78.81(11) . .
C21 S12 Co2 78.44(14) . .
C31 S13 Co1 79.01(13) . 3_765
C1 N1 H1A 120.0 . .
C1 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
N2 C1 N1 123.4(4) . .
N2 C1 S1 108.7(3) . .
N1 C1 S1 127.9(3) . .
C1 N2 N3 115.8(3) . .
C1 N2 Co1 101.9(3) . .
N3 N2 Co1 142.3(2) . .
N3 C2 C3 121.2(3) . .
N3 C2 H2A 119.4 . .
C3 C2 H2A 119.4 . .
C2 N3 N2 114.1(3) . .
C4 C3 C8 118.1(4) . .
C4 C3 C2 123.1(3) . .
C8 C3 C2 118.7(3) . .
C6 N4 C6 119.25(9) 2_645 .
C6 N4 C6 119.25(9) 2_645 3_765
C6 N4 C6 119.25(9) . 3_765
C5 C4 C3 121.0(3) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C6 C5 C4 120.7(3) . .
C6 C5 H5A 119.6 . .
C4 C5 H5A 119.6 . .
C5 C6 C7 119.7(4) . .
C5 C6 N4 120.9(3) . .
C7 C6 N4 119.4(3) . .
C6 C7 C8 119.9(3) . .
C6 C7 H7A 120.0 . .
C8 C7 H7A 120.0 . .
C7 C8 C3 120.6(3) . .
C7 C8 H8A 119.7 . .
C3 C8 H8A 119.7 . .
C11 N11 H11A 120.0 . .
C11 N11 H11B 120.0 . .
H11A N11 H11B 120.0 . .
N12 C11 N11 126.0(3) . .
N12 C11 S11 108.6(2) . .
N11 C11 S11 125.4(3) . .
C11 N12 N13 114.5(3) . .
C11 N12 Co1 101.9(2) . .
N13 N12 Co1 143.5(2) . .
N13 C12 C13 121.4(3) . .
N13 C12 H12A 119.3 . .
C13 C12 H12A 119.3 . .
C12 N13 N12 116.1(3) . .
C14 C13 C18 118.1(3) . .
C14 C13 C12 118.9(3) . .
C18 C13 C12 123.0(3) . .
C15 C14 C13 121.2(3) . .
C15 C14 H14A 119.4 . .
C13 C14 H14A 119.4 . .
C14 C15 C16 120.3(3) . .
C14 C15 H15A 119.9 . .
C16 C15 H15A 119.9 . .
C17 C16 C15 118.7(3) . .
C17 C16 N10 120.3(3) . .
C15 C16 N10 120.9(3) . .
C16 C17 C18 121.2(3) . .
C16 C17 H17A 119.4 . .
C18 C17 H17A 119.4 . .
C17 C18 C13 120.5(3) . .
C17 C18 H18A 119.8 . .
C13 C18 H18A 119.8 . .
N22 C21 N21 125.3(3) . .
N22 C21 S12 109.3(3) . .
N21 C21 S12 125.4(3) . .
C21 N21 H21A 120.0 . .
C21 N21 H21B 120.0 . .
H21A N21 H21B 120.0 . .
C21 N22 N23 114.4(3) . .
C21 N22 Co2 101.6(2) . .
N23 N22 Co2 143.7(3) . .
N23 C22 C23 121.7(4) . .
N23 C22 H22A 119.2 . .
C23 C22 H22A 119.2 . .
C22 N23 N22 116.2(3) . .
C27 C23 C24 118.6(3) . .
C27 C23 C22 120.2(4) . .
C24 C23 C22 121.2(3) . .
C25 C24 C23 120.3(4) . .
C25 C24 H24A 119.8 . .
C23 C24 H24A 119.8 . .
C24 C25 C26 121.1(4) . .
C24 C25 H25A 119.5 . .
C26 C25 H25A 119.5 . .
C28 C26 C25 118.7(3) . .
C28 C26 N10 121.8(3) . .
C25 C26 N10 119.5(3) . .
C28 C27 C23 121.0(4) . .
C28 C27 H27A 119.5 . .
C23 C27 H27A 119.5 . .
C27 C28 C26 120.2(4) . .
C27 C28 H28A 119.9 . .
C26 C28 H28A 119.9 . .
C31 N31 H31A 120.0 . .
C31 N31 H31B 120.0 . .
H31A N31 H31B 120.0 . .
N31 C31 N32 127.0(4) . .
N31 C31 S13 125.2(3) . .
N32 C31 S13 107.8(3) . .
C31 N32 N33 115.2(3) . .
C31 N32 Co1 102.7(3) . 3_765
N33 N32 Co1 141.8(2) . 3_765
N33 C32 C33 123.2(3) . .
N33 C32 H32A 118.4 . .
C33 C32 H32A 118.4 . .
C32 N33 N32 115.1(3) . .
C34 C33 C38 117.8(4) . .
C34 C33 C32 118.8(3) . .
C38 C33 C32 123.4(3) . .
C35 C34 C33 121.7(3) . .
C35 C34 H34A 119.1 . .
C33 C34 H34A 119.1 . .
C34 C35 C36 119.3(3) . .
C34 C35 H35A 120.3 . .
C36 C35 H35A 120.3 . .
C37 C36 C35 119.3(3) . .
C37 C36 N10 120.2(3) . .
C35 C36 N10 120.4(3) . .
C38 C37 C36 121.1(4) . .
C38 C37 H37A 119.5 . .
C36 C37 H37A 119.5 . .
C37 C38 C33 120.6(4) . .
C37 C38 H38A 119.7 . .
C33 C38 H38A 119.7 . .
C44 N42 C45 122.2(3) . .
C44 N42 C46 120.7(4) . .
C45 N42 C46 117.1(3) . .
O42 C44 N42 126.5(4) . .
O42 C44 H44A 116.8 . .
N42 C44 H44A 116.8 . .
N42 C45 H45A 109.5 . .
N42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N42 C46 H46A 109.5 . .
N42 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N42 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C16 N10 C36 119.4(3) . .
C16 N10 C26 120.3(3) . .
C36 N10 C26 117.3(3) . .
C47 N43 C49 120.8(4) . .
C47 N43 C48 118.4(3) . .
C49 N43 C48 120.8(4) . .
O43 C47 N43 124.9(4) . .
O43 C47 H47A 117.5 . .
N43 C47 H47A 117.5 . .
N43 C48 H48A 109.5 . .
N43 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N43 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N43 C49 H49A 109.5 . .
N43 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N43 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C41 N41 C42 121.7(4) . .
C41 N41 C43 123.5(6) . .
C42 N41 C43 114.7(5) . .
O41 C41 N41 125.2(6) . .
O41 C41 H41A 117.4 . .
N41 C41 H41A 117.4 . .
N41 C42 H42A 109.5 . .
N41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N41 C43 H43A 109.5 . .
N41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C50 N44 C52 128.3(6) . .
C50 N44 C51 115.2(6) . .
C52 N44 C51 116.2(6) . .
O44 C50 N44 131.5(7) . .
O44 C50 H50A 114.2 . .
N44 C50 H50A 114.2 . .
N44 C51 H51A 109.5 . .
N44 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N44 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N44 C52 H52A 109.5 . .
N44 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N44 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C53 N45 C54 120.1(7) . .
C53 N45 C55 120.3(7) . .
C54 N45 C55 119.5(6) . .
O45 C53 N45 122.8(11) . .
O45 C53 H53A 118.6 . .
N45 C53 H53A 118.6 . .
N45 C54 H54A 109.5 . .
N45 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N45 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N45 C55 H55A 109.5 . .
N45 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
N45 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O2W O2W O2W 60.000(3) 2_655 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.943(3) .
Co1 N12 1.966(3) .
Co1 N32 1.970(3) 2_645
Co1 S11 2.2926(10) .
Co1 S1 2.3001(11) .
Co1 S13 2.3003(12) 2_645
Co2 N22 1.962(3) 2_645
Co2 N22 1.962(3) .
Co2 N22 1.962(3) 3_765
Co2 S12 2.2898(13) 3_765
Co2 S12 2.2898(13) 2_645
Co2 S12 2.2898(13) .
S1 C1 1.692(4) .
S11 C11 1.718(4) .
S12 C21 1.710(4) .
S13 C31 1.731(4) .
S13 Co1 2.3003(12) 3_765
N1 C1 1.355(4) .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
C1 N2 1.338(4) .
N2 N3 1.359(4) .
C2 N3 1.292(4) .
C2 C3 1.451(5) .
C2 H2A 0.9300 .
C3 C4 1.390(5) .
C3 C8 1.408(5) .
N4 C6 1.415(4) 2_645
N4 C6 1.415(4) .
N4 C6 1.415(4) 3_765
C4 C5 1.380(5) .
C4 H4A 0.9300 .
C5 C6 1.379(5) .
C5 H5A 0.9300 .
C6 C7 1.387(5) .
C7 C8 1.389(6) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
N11 C11 1.323(4) .
N11 H11A 0.8600 .
N11 H11B 0.8600 .
C11 N12 1.322(4) .
N12 N13 1.367(4) .
C12 N13 1.301(4) .
C12 C13 1.458(5) .
C12 H12A 0.9300 .
C13 C14 1.386(5) .
C13 C18 1.399(4) .
C14 C15 1.374(5) .
C14 H14A 0.9300 .
C15 C16 1.401(5) .
C15 H15A 0.9300 .
C16 C17 1.372(5) .
C16 N10 1.417(5) .
C17 C18 1.378(5) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C21 N22 1.309(5) .
C21 N21 1.355(5) .
N21 H21A 0.8600 .
N21 H21B 0.8600 .
N22 N23 1.365(4) .
C22 N23 1.296(5) .
C22 C23 1.463(5) .
C22 H22A 0.9300 .
C23 C27 1.383(5) .
C23 C24 1.397(5) .
C24 C25 1.362(5) .
C24 H24A 0.9300 .
C25 C26 1.391(5) .
C25 H25A 0.9300 .
C26 C28 1.385(5) .
C26 N10 1.437(4) .
C27 C28 1.376(5) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
N31 C31 1.317(5) .
N31 H31A 0.8600 .
N31 H31B 0.8600 .
C31 N32 1.319(5) .
N32 N33 1.373(4) .
N32 Co1 1.970(3) 3_765
C32 N33 1.299(5) .
C32 C33 1.431(5) .
C32 H32A 0.9300 .
C33 C34 1.390(5) .
C33 C38 1.401(5) .
C34 C35 1.383(5) .
C34 H34A 0.9300 .
C35 C36 1.389(5) .
C35 H35A 0.9300 .
C36 C37 1.388(5) .
C36 N10 1.427(5) .
C37 C38 1.366(6) .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
O42 C44 1.224(4) .
N42 C44 1.328(5) .
N42 C45 1.434(5) .
N42 C46 1.453(5) .
C44 H44A 0.9300 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
O43 C47 1.233(4) .
N43 C47 1.318(5) .
N43 C49 1.467(5) .
N43 C48 1.481(6) .
C47 H47A 0.9300 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
N41 C41 1.331(8) .
N41 C42 1.434(7) .
N41 C43 1.438(6) .
O41 C41 1.199(7) .
C41 H41A 0.9300 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
N44 C50 1.342(7) .
N44 C52 1.354(7) .
N44 C51 1.400(6) .
O44 C50 1.155(10) .
C50 H50A 0.9300 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
N45 C53 1.353(7) .
N45 C54 1.368(7) .
N45 C55 1.373(7) .
O45 C53 1.194(16) .
C53 H53A 0.9300 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
O61 C61 1.654(14) .
O62 C62 1.645(15) .
O2W O2W 1.62(4) 2_655
O2W O2W 1.62(4) 3_665
