#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/30/4323094.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_4323094
loop_
_publ_author_name
'Kazuaki Yamanari'
'Ito Fukuda'
'Tatsuya Kawamoto'
'Yoshihiko Kushi'
'Akira Fuyuhiro'
'Naoko Kubota'
'Tsuyoshi Fukuo'
'Ryuichi Arakawa'
_publ_section_title
;
 Self-Assembling Synthesis of Cyclic Tri- and Tetranuclear Cobalt(III)
 Complexes Bridged by Purine-6-thione and Their Characterization by
 Electrospray Mass Spectrometry and X-ray Crystal Analysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5611
_journal_page_last               5618
_journal_paper_doi               10.1021/ic9802146
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C48 H92 Co4 F12 N28 O24 S8'
_chemical_formula_weight         2165.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu May 29 14:07:29 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                97.37(4)
_cell_angle_beta                 106.76(4)
_cell_angle_gamma                112.78(3)
_cell_formula_units_Z            2
_cell_length_a                   18.410(8)
_cell_length_b                   18.772(8)
_cell_length_c                   15.677(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     4603(4)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.05465
_diffrn_orient_matrix_UB_12      -0.03627
_diffrn_orient_matrix_UB_13      -0.05239
_diffrn_orient_matrix_UB_21      0.00537
_diffrn_orient_matrix_UB_22      -0.04783
_diffrn_orient_matrix_UB_23      0.01681
_diffrn_orient_matrix_UB_31      -0.03170
_diffrn_orient_matrix_UB_32      0.00078
_diffrn_orient_matrix_UB_33      0.04199
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.19
_diffrn_reflns_av_sigmaI/netI    0.097
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21804
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        -3.76
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2416.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.071
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     856
_refine_ls_number_reflns         9748
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0768
_refine_ls_shift/esd_max         0.0240
_refine_ls_shift/esd_mean        0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00010|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1053
_reflns_number_observed          9748
_reflns_number_total             21144
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic9802146_1.cif
_cod_data_source_block           '[Co4(mpu)4(tacn)4](CF3SO3)4.12H2O-2a(CR2)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00010|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C48 H92 Co4 F12 N28 O24 S8 '
_cod_database_code               4323094
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Co1 0.42121(9) 0.26240(9) 0.53287(10) 0.0415(5) Uani d . 1.00 .
Co2 0.4486(1) 0.30586(10) 0.16185(10) 0.0498(5) Uani d . 1.00 .
Co3 0.81128(10) 0.34729(9) 0.3127(1) 0.0477(5) Uani d . 1.00 .
Co4 0.73613(9) 0.20259(9) 0.62305(10) 0.0429(4) Uani d . 1.00 .
S1 0.4953(2) 0.4027(2) 0.5722(2) 0.0499(9) Uani d . 1.00 .
S2 0.4301(2) 0.1763(2) 0.1059(2) 0.063(1) Uani d . 1.00 .
S3 0.8611(2) 0.4601(2) 0.4359(2) 0.0579(10) Uani d . 1.00 .
S4 0.6302(2) 0.0764(2) 0.5259(2) 0.0543(10) Uani d . 1.00 .
S11 0.5724(3) 0.3215(3) 0.8857(3) 0.084(2) Uani d . 1.00 .
S12b 0.9960 0.3342 0.0444 0.0594 Uiso d . 0.30 .
S12c 0.9901 0.2989 0.0376 0.0953 Uiso d . 0.40 .
S12d 1.0303 0.3316 0.0551 0.1189 Uiso d . 0.30 .
F1 0.6893(8) 0.4676(6) 0.9655(8) 0.154(5) Uani d . 1.00 .
F2 0.7382(6) 0.3868(6) 0.9344(6) 0.112(4) Uani d . 1.00 .
F3 0.6726(8) 0.4246(7) 0.8272(7) 0.153(5) Uani d . 1.00 .
F4 1.0544 0.4302 -0.0276 0.2830 Uiso d . 1.00 .
F5 1.1445 0.4147 0.0849 0.3036 Uiso d . 1.00 .
F6 1.0756 0.4581 0.1326 0.3111 Uiso d . 1.00 .
O1 0.5841(6) 0.3065(7) 0.9747(7) 0.103(4) Uani d . 1.00 .
O2 0.5132(7) 0.3543(7) 0.8574(6) 0.111(5) Uani d . 1.00 .
O3 0.5627(7) 0.2599(7) 0.8128(7) 0.113(4) Uani d . 1.00 .
O4 1.0174 0.3123 0.1337 0.2315 Uiso d . 1.00 .
O5 0.9166 0.3042 0.0203 0.2422 Uiso d . 1.00 .
O6 0.9970 0.2770 -0.0415 0.2130 Uiso d . 1.00 .
O7 0.9298 0.3660 0.0273 0.1766 Uiso d . 0.40 .
O51 0.2964(5) 0.3658(4) 0.3662(5) 0.058(3) Uani d . 1.00 .
O52 0.1226(6) 0.3353(7) 0.4283(8) 0.121(4) Uani d . 1.00 .
O53 0.1224(7) 0.2657(8) 0.2615(9) 0.157(6) Uani d . 1.00 .
O54 0.2456(7) 0.4138(6) 0.7936(7) 0.080(4) Uani d . 1.00 .
O55 0.1923(7) 0.4040(8) 0.7387(7) 0.108(5) Uani d . 1.00 .
O56 0.9942(7) 0.3368(9) 0.5369(8) 0.155(6) Uani d . 1.00 .
O57 0.5498(5) 0.1013(5) 0.7263(6) 0.065(3) Uani d . 1.00 .
O101 0.8665 0.1137 0.4853 0.2068 Uiso d . 0.50 .
O102 0.6525 0.0650 0.9329 0.2223 Uiso d . 1.00 .
O103 0.1954 0.3623 0.6684 0.1919 Uiso d . 0.50 .
O104 0.3142 0.4052 0.8630 0.1298 Uiso d . 0.50 .
O105 0.2595 0.4948 0.8058 0.1945 Uiso d . 1.00 .
O106 0.1797 0.3750 0.9010 0.2291 Uiso d . 1.00 .
O107 0.1262 0.4223 0.8597 0.2097 Uiso d . 0.50 .
O108 0.1216 0.3070 0.8154 0.2246 Uiso d . 1.00 .
O109 0.1824 0.0667 0.1658 0.2545 Uiso d . 0.50 .
O110 0.7929 0.0018 0.2835 0.2610 Uiso d . 0.50 .
O111 0.5109 0.1272 0.9016 0.2017 Uiso d . 0.50 .
O112 0.5773 0.1291 1.0138 0.1986 Uiso d . 0.50 .
O113 0.8673 0.0856 0.4378 0.1207 Uiso d . 0.50 .
O114 0.8878 0.1701 0.4751 0.1296 Uiso d . 0.30 .
O115 0.8304 0.0588 0.5001 0.1142 Uiso d . 0.30 .
O116 0.1805 0.2927 0.7975 0.2087 Uiso d . 0.30 .
O117 0.2040 0.1294 0.1112 0.1670 Uiso d . 0.30 .
O118 0.1162 0.4104 0.7237 0.0885 Uiso d . 0.30 .
O119 0.2558 0.4067 0.7113 0.0938 Uiso d . 0.30 .
O120 0.0837 0.1826 0.9611 0.1838 Uiso d . 0.30 .
O121 0.0969 0.3719 0.7957 0.1917 Uiso d . 0.30 .
O122 0.2348 0.3767 0.8970 0.1730 Uiso d . 0.30 .
O123 0.2504 0.3491 0.7754 0.2353 Uiso d . 0.30 .
N1 0.6696(6) 0.4729(5) 0.6308(6) 0.047(3) Uani d . 1.00 .
N3 0.7496(6) 0.3948(5) 0.6471(6) 0.049(3) Uani d . 1.00 .
N7 0.5307(5) 0.2583(5) 0.5756(5) 0.041(3) Uani d . 1.00 .
N9 0.6544(6) 0.2480(5) 0.6070(6) 0.044(3) Uani d . 1.00 .
N21 0.4186(7) 0.0769(6) 0.2209(7) 0.069(4) Uani d . 1.00 .
N23 0.4170(6) 0.1160(5) 0.3729(7) 0.055(3) Uani d . 1.00 .
N27 0.4323(6) 0.2758(5) 0.2721(6) 0.046(3) Uani d . 1.00 .
N29 0.4267(5) 0.2513(5) 0.4099(6) 0.044(3) Uani d . 1.00 .
N31 0.7480(7) 0.5141(6) 0.4632(6) 0.063(4) Uani d . 1.00 .
N33 0.5982(7) 0.4509(6) 0.3556(6) 0.053(3) Uani d . 1.00 .
N37 0.6997(6) 0.3483(6) 0.2737(6) 0.049(3) Uani d . 1.00 .
N39 0.5698(6) 0.3434(5) 0.2278(6) 0.048(3) Uani d . 1.00 .
N41 0.5884(6) 0.0485(6) 0.3387(7) 0.059(3) Uani d . 1.00 .
N43 0.6575(7) 0.1512(6) 0.2695(6) 0.061(3) Uani d . 1.00 .
N47 0.7525(5) 0.2311(5) 0.5121(6) 0.043(3) Uani d . 1.00 .
N49 0.7717(6) 0.2764(5) 0.3887(6) 0.047(3) Uani d . 1.00 .
N51 0.3533(6) 0.1470(5) 0.5078(7) 0.053(3) Uani d . 1.00 .
N54 0.4102(6) 0.2673(6) 0.6541(6) 0.054(3) Uani d . 1.00 .
N57 0.3136(6) 0.2668(5) 0.4910(6) 0.049(3) Uani d . 1.00 .
N61 0.4560(7) 0.4128(6) 0.1976(6) 0.060(4) Uani d . 1.00 .
N64 0.3296(6) 0.2737(7) 0.0992(6) 0.066(4) Uani d . 1.00 .
N67 0.4614(7) 0.3333(7) 0.0498(6) 0.063(4) Uani d . 1.00 .
N71 0.7778(6) 0.2607(6) 0.2048(6) 0.055(3) Uani d . 1.00 .
N74 0.8517(7) 0.4169(6) 0.2381(7) 0.068(4) Uani d . 1.00 .
N77 0.9212(6) 0.3449(6) 0.3479(7) 0.061(3) Uani d . 1.00 .
N81 0.8307(6) 0.3035(5) 0.7109(6) 0.048(3) Uani d . 1.00 .
N84 0.8202(6) 0.1608(6) 0.6451(7) 0.056(3) Uani d . 1.00 .
N87 0.7209(6) 0.1748(6) 0.7346(6) 0.056(3) Uani d . 1.00 .
C2 0.7407(7) 0.4630(6) 0.6505(8) 0.051(4) Uani d . 1.00 .
C4 0.6737(7) 0.3282(7) 0.6199(7) 0.044(3) Uani d . 1.00 .
C5 0.5965(7) 0.3327(7) 0.5992(7) 0.042(3) Uani d . 1.00 .
C6 0.5959(7) 0.4076(7) 0.6044(7) 0.044(4) Uani d . 1.00 .
C8 0.5682(7) 0.2096(6) 0.5809(7) 0.041(3) Uani d . 1.00 .
C22 0.4152(8) 0.0672(7) 0.3045(10) 0.064(4) Uani d . 1.00 .
C24 0.4239(7) 0.1859(6) 0.3556(7) 0.046(4) Uani d . 1.00 .
C25 0.4280(7) 0.2017(6) 0.2733(7) 0.047(4) Uani d . 1.00 .
C26 0.4270(8) 0.1491(7) 0.2047(8) 0.056(4) Uani d . 1.00 .
C28 0.4327(7) 0.3046(6) 0.3560(7) 0.047(4) Uani d . 1.00 .
C32 0.664(1) 0.5024(8) 0.4282(10) 0.069(5) Uani d . 1.00 .
C34 0.6186(7) 0.4031(7) 0.3090(7) 0.046(4) Uani d . 1.00 .
C35 0.6980(7) 0.4053(6) 0.3357(7) 0.046(4) Uani d . 1.00 .
C36 0.7636(8) 0.4623(7) 0.4135(8) 0.052(4) Uani d . 1.00 .
C38 0.6216(7) 0.3123(7) 0.2109(7) 0.048(4) Uani d . 1.00 .
C42 0.6021(8) 0.0788(8) 0.2683(9) 0.070(4) Uani d . 1.00 .
C44 0.7067(7) 0.1997(7) 0.3583(8) 0.051(4) Uani d . 1.00 .
C45 0.6968(7) 0.1733(7) 0.4349(7) 0.045(3) Uani d . 1.00 .
C46 0.6372(8) 0.0992(7) 0.4252(8) 0.052(4) Uani d . 1.00 .
C48 0.7953(7) 0.2913(7) 0.4823(7) 0.049(4) Uani d . 1.00 .
C52 0.3703(8) 0.1251(8) 0.5976(9) 0.067(5) Uani d . 1.00 .
C53 0.3692(9) 0.1877(9) 0.6674(9) 0.078(5) Uani d . 1.00 .
C55 0.3585(9) 0.3124(9) 0.6588(9) 0.075(5) Uani d . 1.00 .
C56 0.2872(9) 0.2842(8) 0.5702(10) 0.071(5) Uani d . 1.00 .
C58 0.2508(8) 0.1892(8) 0.4219(9) 0.070(4) Uani d . 1.00 .
C59 0.2608(8) 0.1230(7) 0.4537(9) 0.066(4) Uani d . 1.00 .
C62 0.368(1) 0.406(1) 0.176(1) 0.095(7) Uani d . 1.00 .
C63 0.304(1) 0.326(1) 0.146(1) 0.104(7) Uani d . 1.00 .
C65 0.307(1) 0.271(1) 0.0025(10) 0.099(6) Uani d . 1.00 .
C66 0.382(1) 0.285(1) -0.0279(9) 0.099(6) Uani d . 1.00 .
C68 0.484(1) 0.4184(9) 0.056(1) 0.103(7) Uani d . 1.00 .
C69 0.5019(9) 0.4620(9) 0.1485(10) 0.078(6) Uani d . 1.00 .
C72 0.7716(9) 0.2892(10) 0.1219(9) 0.081(5) Uani d . 1.00 .
C73 0.806(2) 0.369(1) 0.138(1) 0.164(9) Uani d . 1.00 .
C75 0.946(1) 0.452(1) 0.268(2) 0.131(9) Uani d . 1.00 .
C76 0.9838(10) 0.413(1) 0.326(1) 0.103(6) Uani d . 1.00 .
C78 0.9114(10) 0.2674(10) 0.301(1) 0.120(6) Uani d . 1.00 .
C79 0.837(1) 0.2240(9) 0.224(1) 0.097(6) Uani d . 1.00 .
C82 0.9087(7) 0.3060(7) 0.7032(8) 0.061(4) Uani d . 1.00 .
C83 0.9071(8) 0.2257(8) 0.7015(9) 0.075(5) Uani d . 1.00 .
C85 0.7944(9) 0.0982(8) 0.6926(9) 0.074(5) Uani d . 1.00 .
C86 0.7703(8) 0.1295(8) 0.7699(9) 0.072(5) Uani d . 1.00 .
C88 0.7474(9) 0.2487(8) 0.8036(8) 0.069(4) Uani d . 1.00 .
C89 0.8301(9) 0.3088(8) 0.8047(8) 0.065(4) Uani d . 1.00 .
C101 0.670(1) 0.403(1) 0.903(1) 0.102(8) Uani d . 1.00 .
C102 1.1143 0.4726 0.0504 0.1900 Uiso d . 0.50 .
C103 1.0658 0.4295 0.0502 0.1516 Uiso d . 0.50 .
H1 0.7920 0.5110 0.6696 0.0617 Uiso calc . 1.00 .
H2 0.5374 0.1529 0.5677 0.0497 Uiso calc . 1.00 .
H3 0.4108 0.0170 0.3144 0.0772 Uiso calc . 1.00 .
H4 0.4366 0.3564 0.3759 0.0560 Uiso calc . 1.00 .
H5 0.6521 0.5386 0.4640 0.0831 Uiso calc . 1.00 .
H6 0.6034 0.2689 0.1588 0.0575 Uiso calc . 1.00 .
H7 0.5669 0.0433 0.2083 0.0837 Uiso calc . 1.00 .
H8 0.8393 0.3410 0.5235 0.0583 Uiso calc . 1.00 .
H9 0.3726 0.1205 0.4702 0.0640 Uiso calc . 1.00 .
H10 0.4649 0.2966 0.7014 0.0644 Uiso calc . 1.00 .
H11 0.3194 0.3085 0.4611 0.0587 Uiso calc . 1.00 .
H12 0.4869 0.4353 0.2623 0.0719 Uiso calc . 1.00 .
H13 0.2993 0.2210 0.1031 0.0790 Uiso calc . 1.00 .
H14 0.5046 0.3218 0.0394 0.0757 Uiso calc . 1.00 .
H15 0.7231 0.2207 0.1956 0.0662 Uiso calc . 1.00 .
H16 0.8367 0.4597 0.2465 0.0820 Uiso calc . 1.00 .
H17 0.9422 0.3518 0.4128 0.0730 Uiso calc . 1.00 .
H18 0.8236 0.3473 0.6921 0.0576 Uiso calc . 1.00 .
H19 0.8196 0.1374 0.5874 0.0667 Uiso calc . 1.00 .
H20 0.6624 0.1417 0.7202 0.0674 Uiso calc . 1.00 .
H21 0.3275 0.0734 0.5906 0.0806 Uiso calc . 1.00 .
H22 0.4241 0.1249 0.6173 0.0806 Uiso calc . 1.00 .
H23 0.3987 0.1877 0.7281 0.0941 Uiso calc . 1.00 .
H24 0.3121 0.1754 0.6597 0.0941 Uiso calc . 1.00 .
H25 0.3374 0.3032 0.7071 0.0902 Uiso calc . 1.00 .
H26 0.3932 0.3682 0.6709 0.0902 Uiso calc . 1.00 .
H27 0.2685 0.3244 0.5638 0.0854 Uiso calc . 1.00 .
H28 0.2422 0.2366 0.5693 0.0854 Uiso calc . 1.00 .
H29 0.1952 0.1829 0.4132 0.0846 Uiso calc . 1.00 .
H30 0.2592 0.1889 0.3648 0.0846 Uiso calc . 1.00 .
H31 0.2400 0.0787 0.4017 0.0793 Uiso calc . 1.00 .
H32 0.2293 0.1079 0.4923 0.0793 Uiso calc . 1.00 .
H33 0.3654 0.4327 0.2296 0.1144 Uiso calc . 1.00 .
H34 0.3562 0.4305 0.1276 0.1144 Uiso calc . 1.00 .
H36 0.2952 0.3089 0.1989 0.1243 Uiso calc . 1.00 .
H37 0.2616 0.2201 -0.0330 0.1189 Uiso calc . 1.00 .
H38 0.2896 0.3118 -0.0078 0.1189 Uiso calc . 1.00 .
H39 0.3790 0.3117 -0.0753 0.1194 Uiso calc . 1.00 .
H40 0.3801 0.2344 -0.0511 0.1194 Uiso calc . 1.00 .
H41 0.5324 0.4413 0.0400 0.1231 Uiso calc . 1.00 .
H42 0.4377 0.4224 0.0134 0.1231 Uiso calc . 1.00 .
H43 0.4870 0.5049 0.1445 0.0942 Uiso calc . 1.00 .
H44 0.5610 0.4831 0.1828 0.0942 Uiso calc . 1.00 .
H45 0.7992 0.2694 0.0894 0.0970 Uiso calc . 1.00 .
H46 0.7132 0.2679 0.0844 0.0970 Uiso calc . 1.00 .
H47 0.7623 0.3835 0.1113 0.1962 Uiso calc . 1.00 .
H48 0.8460 0.3842 0.1081 0.1962 Uiso calc . 1.00 .
H49 0.9592 0.4487 0.2136 0.1575 Uiso calc . 1.00 .
H50 0.9689 0.5068 0.3005 0.1575 Uiso calc . 1.00 .
H51 1.0241 0.4515 0.3824 0.1240 Uiso calc . 1.00 .
H52 1.0119 0.3918 0.2954 0.1240 Uiso calc . 1.00 .
H53 0.9581 0.2766 0.2827 0.1436 Uiso calc . 1.00 .
H54 0.9118 0.2361 0.3445 0.1436 Uiso calc . 1.00 .
H55 0.8081 0.1727 0.2322 0.1170 Uiso calc . 1.00 .
H56 0.8526 0.2177 0.1715 0.1170 Uiso calc . 1.00 .
H57 0.9130 0.3191 0.6478 0.0732 Uiso calc . 1.00 .
H58 0.9561 0.3455 0.7548 0.0732 Uiso calc . 1.00 .
H59 0.9231 0.2209 0.7629 0.0899 Uiso calc . 1.00 .
H60 0.9459 0.2208 0.6750 0.0899 Uiso calc . 1.00 .
H61 0.7470 0.0513 0.6499 0.0889 Uiso calc . 1.00 .
H62 0.8400 0.0859 0.7183 0.0889 Uiso calc . 1.00 .
H63 0.8202 0.1644 0.8219 0.0864 Uiso calc . 1.00 .
H64 0.7363 0.0857 0.7874 0.0864 Uiso calc . 1.00 .
H65 0.7061 0.2682 0.7877 0.0827 Uiso calc . 1.00 .
H66 0.7543 0.2391 0.8628 0.0827 Uiso calc . 1.00 .
H67 0.8745 0.2989 0.8408 0.0775 Uiso calc . 1.00 .
H68 0.8388 0.3612 0.8315 0.0775 Uiso calc . 1.00 .
H69 0.2527 0.3224 0.1056 0.1243 Uiso calc . 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 96 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 136 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 56 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 24 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 16 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F 0 24 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Co 0 8 0.349 0.972
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 2 1
-5 2 1
0 -4 -1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S(1) Co(1) N(7) 88.8(3) 1_555 1_555 1_555 yes
S(1) Co(1) N(29) 92.3(3) 1_555 1_555 1_555 yes
S(1) Co(1) N(51) 174.3(3) 1_555 1_555 1_555 yes
S(1) Co(1) N(54) 90.8(3) 1_555 1_555 1_555 yes
S(1) Co(1) N(57) 91.1(3) 1_555 1_555 1_555 yes
N(7) Co(1) N(29) 87.1(3) 1_555 1_555 1_555 yes
N(7) Co(1) N(51) 94.6(4) 1_555 1_555 1_555 yes
N(7) Co(1) N(54) 94.1(4) 1_555 1_555 1_555 yes
N(7) Co(1) N(57) 179.8(4) 1_555 1_555 1_555 yes
N(29) Co(1) N(51) 92.5(4) 1_555 1_555 1_555 yes
N(29) Co(1) N(54) 176.7(4) 1_555 1_555 1_555 yes
N(29) Co(1) N(57) 92.9(4) 1_555 1_555 1_555 yes
N(51) Co(1) N(54) 84.4(4) 1_555 1_555 1_555 yes
N(51) Co(1) N(57) 85.6(4) 1_555 1_555 1_555 yes
N(54) Co(1) N(57) 85.9(4) 1_555 1_555 1_555 yes
S(2) Co(2) N(27) 87.8(3) 1_555 1_555 1_555 yes
S(2) Co(2) N(39) 91.4(3) 1_555 1_555 1_555 yes
S(2) Co(2) N(61) 174.6(3) 1_555 1_555 1_555 yes
S(2) Co(2) N(64) 91.2(3) 1_555 1_555 1_555 yes
S(2) Co(2) N(67) 91.3(3) 1_555 1_555 1_555 yes
N(27) Co(2) N(39) 87.2(4) 1_555 1_555 1_555 yes
N(27) Co(2) N(61) 95.5(4) 1_555 1_555 1_555 yes
N(27) Co(2) N(64) 92.8(4) 1_555 1_555 1_555 yes
N(27) Co(2) N(67) 178.3(4) 1_555 1_555 1_555 yes
N(39) Co(2) N(61) 92.9(4) 1_555 1_555 1_555 yes
N(39) Co(2) N(64) 177.4(4) 1_555 1_555 1_555 yes
N(39) Co(2) N(67) 94.3(4) 1_555 1_555 1_555 yes
N(61) Co(2) N(64) 84.5(4) 1_555 1_555 1_555 yes
N(61) Co(2) N(67) 85.2(4) 1_555 1_555 1_555 yes
N(64) Co(2) N(67) 85.8(4) 1_555 1_555 1_555 yes
S(3) Co(3) N(37) 88.5(3) 1_555 1_555 1_555 yes
S(3) Co(3) N(49) 90.2(3) 1_555 1_555 1_555 yes
S(3) Co(3) N(71) 174.0(3) 1_555 1_555 1_555 yes
S(3) Co(3) N(74) 89.9(3) 1_555 1_555 1_555 yes
S(3) Co(3) N(77) 92.8(3) 1_555 1_555 1_555 yes
N(37) Co(3) N(49) 87.6(4) 1_555 1_555 1_555 yes
N(37) Co(3) N(71) 93.8(4) 1_555 1_555 1_555 yes
N(37) Co(3) N(74) 93.1(4) 1_555 1_555 1_555 yes
N(37) Co(3) N(77) 178.5(4) 1_555 1_555 1_555 yes
N(49) Co(3) N(71) 95.5(4) 1_555 1_555 1_555 yes
N(49) Co(3) N(74) 179.2(4) 1_555 1_555 1_555 yes
N(49) Co(3) N(77) 93.1(4) 1_555 1_555 1_555 yes
N(71) Co(3) N(74) 84.4(4) 1_555 1_555 1_555 yes
N(71) Co(3) N(77) 84.8(4) 1_555 1_555 1_555 yes
N(74) Co(3) N(77) 86.1(4) 1_555 1_555 1_555 yes
S(4) Co(4) N(9) 91.9(3) 1_555 1_555 1_555 yes
S(4) Co(4) N(47) 87.4(3) 1_555 1_555 1_555 yes
S(4) Co(4) N(81) 174.7(3) 1_555 1_555 1_555 yes
S(4) Co(4) N(84) 90.4(3) 1_555 1_555 1_555 yes
S(4) Co(4) N(87) 93.1(3) 1_555 1_555 1_555 yes
N(9) Co(4) N(47) 88.1(3) 1_555 1_555 1_555 yes
N(9) Co(4) N(81) 92.7(4) 1_555 1_555 1_555 yes
N(9) Co(4) N(84) 177.2(4) 1_555 1_555 1_555 yes
N(9) Co(4) N(87) 92.1(4) 1_555 1_555 1_555 yes
N(47) Co(4) N(81) 95.3(4) 1_555 1_555 1_555 yes
N(47) Co(4) N(84) 93.5(4) 1_555 1_555 1_555 yes
N(47) Co(4) N(87) 179.4(4) 1_555 1_555 1_555 yes
N(81) Co(4) N(84) 84.9(4) 1_555 1_555 1_555 yes
N(81) Co(4) N(87) 84.2(4) 1_555 1_555 1_555 yes
N(84) Co(4) N(87) 86.2(4) 1_555 1_555 1_555 yes
Co(1) S(1) C(6) 96.1(4) 1_555 1_555 1_555 yes
Co(2) S(2) C(26) 95.0(4) 1_555 1_555 1_555 yes
Co(3) S(3) C(36) 95.6(4) 1_555 1_555 1_555 yes
Co(4) S(4) C(46) 95.1(4) 1_555 1_555 1_555 yes
O(1) S(11) O(2) 114.6(6) 1_555 1_555 1_555 yes
O(1) S(11) O(3) 116.6(7) 1_555 1_555 1_555 yes
O(1) S(11) C(101) 103.6(7) 1_555 1_555 1_555 yes
O(2) S(11) O(3) 113.2(6) 1_555 1_555 1_555 yes
O(2) S(11) C(101) 102.3(8) 1_555 1_555 1_555 yes
O(3) S(11) C(101) 104.2(7) 1_555 1_555 1_555 yes
S(12c) S(12b) S(12d) 68.216(6) 1_555 1_555 1_555 yes
S(12c) S(12b) O(4) 68.860(2) 1_555 1_555 1_555 yes
S(12c) S(12b) O(5) 84.353(7) 1_555 1_555 1_555 yes
S(12c) S(12b) O(6) 50.109(2) 1_555 1_555 1_555 yes
S(12c) S(12b) O(7) 128.14(1) 1_555 1_555 1_555 yes
S(12c) S(12b) C(103) 143.42(1) 1_555 1_555 1_555 yes
S(12d) S(12b) O(4) 67.7619(7) 1_555 1_555 1_555 yes
S(12d) S(12b) O(5) 152.27(1) 1_555 1_555 1_555 yes
S(12d) S(12b) O(6) 69.334(5) 1_555 1_555 1_555 yes
S(12d) S(12b) O(7) 163.640(5) 1_555 1_555 1_555 yes
S(12d) S(12b) C(103) 78.80(2) 1_555 1_555 1_555 yes
O(4) S(12b) O(5) 99.290(4) 1_555 1_555 1_555 yes
O(4) S(12b) O(6) 114.432(5) 1_555 1_555 1_555 yes
O(4) S(12b) O(7) 115.4680(7) 1_555 1_555 1_555 yes
O(4) S(12b) C(103) 113.180(7) 1_555 1_555 1_555 yes
O(5) S(12b) O(6) 96.57(1) 1_555 1_555 1_555 yes
O(5) S(12b) O(7) 43.96(2) 1_555 1_555 1_555 yes
O(5) S(12b) C(103) 128.664(8) 1_555 1_555 1_555 yes
O(6) S(12b) O(7) 119.562(2) 1_555 1_555 1_555 yes
O(6) S(12b) C(103) 104.08(1) 1_555 1_555 1_555 yes
O(7) S(12b) C(103) 85.46(3) 1_555 1_555 1_555 yes
S(12b) S(12c) S(12d) 56.42(2) 1_555 1_555 1_555 yes
S(12b) S(12c) O(4) 86.756(3) 1_555 1_555 1_555 yes
S(12b) S(12c) O(5) 68.482(6) 1_555 1_555 1_555 yes
S(12b) S(12c) O(6) 108.679(2) 1_555 1_555 1_555 yes
S(12b) S(12c) O(7) 37.55(1) 1_555 1_555 1_555 yes
S(12d) S(12c) O(4) 74.5605(7) 1_555 1_555 1_555 yes
S(12d) S(12c) O(5) 124.76(2) 1_555 1_555 1_555 yes
S(12d) S(12c) O(6) 92.86(2) 1_555 1_555 1_555 yes
S(12d) S(12c) O(7) 93.97(3) 1_555 1_555 1_555 yes
O(4) S(12c) O(5) 100.154(4) 1_555 1_555 1_555 yes
O(4) S(12c) O(6) 150.51(1) 1_555 1_555 1_555 yes
O(4) S(12c) O(7) 97.301(5) 1_555 1_555 1_555 yes
O(5) S(12c) O(6) 108.802(7) 1_555 1_555 1_555 yes
O(5) S(12c) O(7) 31.094(6) 1_555 1_555 1_555 yes
O(6) S(12c) O(7) 110.302(5) 1_555 1_555 1_555 yes
S(12b) S(12d) S(12c) 55.37(2) 1_555 1_555 1_555 yes
S(12b) S(12d) F(5) 129.18(2) 1_555 1_555 1_555 yes
S(12b) S(12d) O(4) 87.51(1) 1_555 1_555 1_555 yes
S(12b) S(12d) O(5) 18.609(8) 1_555 1_555 1_555 yes
S(12b) S(12d) O(6) 87.932(5) 1_555 1_555 1_555 yes
S(12b) S(12d) C(103) 80.20(1) 1_555 1_555 1_555 yes
S(12c) S(12d) F(5) 169.975(3) 1_555 1_555 1_555 yes
S(12c) S(12d) O(4) 76.393(7) 1_555 1_555 1_555 yes
S(12c) S(12d) O(5) 37.06(1) 1_555 1_555 1_555 yes
S(12c) S(12d) O(6) 59.767(6) 1_555 1_555 1_555 yes
S(12c) S(12d) C(103) 133.021(8) 1_555 1_555 1_555 yes
F(5) S(12d) O(4) 111.547(5) 1_555 1_555 1_555 yes
F(5) S(12d) O(5) 147.77(1) 1_555 1_555 1_555 yes
F(5) S(12d) O(6) 110.338(3) 1_555 1_555 1_555 yes
F(5) S(12d) C(103) 49.193(8) 1_555 1_555 1_555 yes
O(4) S(12d) O(5) 80.235(9) 1_555 1_555 1_555 yes
O(4) S(12d) O(6) 128.994(4) 1_555 1_555 1_555 yes
O(4) S(12d) C(103) 119.938(3) 1_555 1_555 1_555 yes
O(5) S(12d) O(6) 79.6741(8) 1_555 1_555 1_555 yes
O(5) S(12d) C(103) 98.670(4) 1_555 1_555 1_555 yes
O(6) S(12d) C(103) 109.170(2) 1_555 1_555 1_555 yes
C(102) F(4) C(103) 44.855(8) 1_555 1_555 1_555 yes
S(12d) F(5) C(102) 93.38(2) 1_555 1_555 1_555 yes
S(12d) F(5) C(103) 57.61(2) 1_555 1_555 1_555 yes
C(102) F(5) C(103) 36.2571(2) 1_555 1_555 1_555 yes
C(102) F(6) C(103) 34.829(5) 1_555 1_555 1_555 yes
S(12b) O(4) S(12c) 24.384(1) 1_555 1_555 1_555 yes
S(12b) O(4) S(12d) 24.73(1) 1_555 1_555 1_555 yes
S(12c) O(4) S(12d) 29.046(8) 1_555 1_555 1_555 yes
S(12b) O(5) S(12c) 27.17(1) 1_555 1_555 1_555 yes
S(12b) O(5) S(12d) 9.123(4) 1_555 1_555 1_555 yes
S(12b) O(5) O(7) 81.319(5) 1_555 1_555 1_555 yes
S(12c) O(5) S(12d) 18.182(8) 1_555 1_555 1_555 yes
S(12c) O(5) O(7) 108.392(8) 1_555 1_555 1_555 yes
S(12d) O(5) O(7) 90.4246(7) 1_555 1_555 1_555 yes
S(12b) O(6) S(12c) 21.2118(8) 1_555 1_555 1_555 yes
S(12b) O(6) S(12d) 22.734(10) 1_555 1_555 1_555 yes
S(12c) O(6) S(12d) 27.375(9) 1_555 1_555 1_555 yes
S(12b) O(7) S(12c) 14.301(1) 1_555 1_555 1_555 yes
S(12b) O(7) O(5) 54.72(1) 1_555 1_555 1_555 yes
S(12c) O(7) O(5) 40.51(1) 1_555 1_555 1_555 yes
O(55) O(54) O(104) 165(1) 1_555 1_555 1_555 yes
O(55) O(54) O(105) 82(1) 1_555 1_555 1_555 yes
O(55) O(54) O(119) 66.9(9) 1_555 1_555 1_555 yes
O(55) O(54) O(123) 102(1) 1_555 1_555 1_555 yes
O(104) O(54) O(105) 112.2(7) 1_555 1_555 1_555 yes
O(104) O(54) O(119) 109.2(6) 1_555 1_555 1_555 yes
O(104) O(54) O(123) 63.4(4) 1_555 1_555 1_555 yes
O(105) O(54) O(119) 94.7(6) 1_555 1_555 1_555 yes
O(105) O(54) O(123) 163.9(9) 1_555 1_555 1_555 yes
O(119) O(54) O(123) 73.5(5) 1_555 1_555 1_555 yes
O(54) O(55) O(103) 104(1) 1_555 1_555 1_555 yes
O(54) O(55) O(105) 58.8(9) 1_555 1_555 1_555 yes
O(54) O(55) O(118) 138(1) 1_555 1_555 1_555 yes
O(54) O(55) O(119) 68.0(9) 1_555 1_555 1_555 yes
O(103) O(55) O(105) 129.8(8) 1_555 1_555 1_555 yes
O(103) O(55) O(118) 115.6(8) 1_555 1_555 1_555 yes
O(103) O(55) O(119) 46.6(4) 1_555 1_555 1_555 yes
O(105) O(55) O(118) 99.1(7) 1_555 1_555 1_555 yes
O(105) O(55) O(119) 85.5(7) 1_555 1_555 1_555 yes
O(118) O(55) O(119) 150.4(8) 1_555 1_555 1_555 yes
O(113) O(101) O(114) 102.117(5) 1_555 1_555 1_555 yes
O(113) O(101) O(115) 89.665(8) 1_555 1_555 1_555 yes
O(114) O(101) O(115) 163.289(5) 1_555 1_555 1_555 yes
O(55) O(103) O(119) 69.0(5) 1_555 1_555 1_555 yes
O(54) O(104) O(122) 74.1(4) 1_555 1_555 1_555 yes
O(54) O(104) O(123) 50.5(4) 1_555 1_555 1_555 yes
O(122) O(104) O(123) 82.93(2) 1_555 1_555 1_555 yes
O(54) O(105) O(55) 38.7(5) 1_555 1_555 1_555 yes
O(107) O(106) O(108) 86.82(1) 1_555 1_555 1_555 yes
O(107) O(106) O(122) 130.81(1) 1_555 1_555 1_555 yes
O(108) O(106) O(122) 95.99(2) 1_555 1_555 1_555 yes
O(106) O(107) O(121) 84.077(8) 1_555 1_555 1_555 yes
O(106) O(108) O(116) 96.57(2) 1_555 1_555 1_555 yes
O(106) O(108) O(121) 77.48(1) 1_555 1_555 1_555 yes
O(116) O(108) O(121) 127.985(5) 1_555 1_555 1_555 yes
O(101) O(113) O(114) 43.007(3) 1_555 1_555 1_555 yes
O(101) O(113) O(115) 51.763(3) 1_555 1_555 1_555 yes
O(114) O(113) O(115) 94.104(2) 1_555 1_555 1_555 yes
O(101) O(114) O(113) 34.876(3) 1_555 1_555 1_555 yes
O(101) O(115) O(113) 38.571(5) 1_555 1_555 1_555 yes
O(108) O(116) O(123) 125.97(2) 1_555 1_555 1_555 yes
O(55) O(118) O(121) 94.5(5) 1_555 1_555 1_555 yes
O(54) O(119) O(55) 45.1(5) 1_555 1_555 1_555 yes
O(54) O(119) O(103) 100.0(5) 1_555 1_555 1_555 yes
O(54) O(119) O(123) 50.3(4) 1_555 1_555 1_555 yes
O(55) O(119) O(103) 64.4(5) 1_555 1_555 1_555 yes
O(55) O(119) O(123) 75.4(5) 1_555 1_555 1_555 yes
O(103) O(119) O(123) 84.515(2) 1_555 1_555 1_555 yes
O(107) O(121) O(108) 110.079(8) 1_555 1_555 1_555 yes
O(107) O(121) O(118) 104.821(4) 1_555 1_555 1_555 yes
O(108) O(121) O(118) 120.466(10) 1_555 1_555 1_555 yes
O(104) O(122) O(106) 154.414(9) 1_555 1_555 1_555 yes
O(54) O(123) O(104) 66.2(5) 1_555 1_555 1_555 yes
O(54) O(123) O(116) 102.6(5) 1_555 1_555 1_555 yes
O(54) O(123) O(119) 56.2(4) 1_555 1_555 1_555 yes
O(104) O(123) O(116) 106.57(1) 1_555 1_555 1_555 yes
O(104) O(123) O(119) 100.332(3) 1_555 1_555 1_555 yes
O(116) O(123) O(119) 134.04(1) 1_555 1_555 1_555 yes
C(2) N(1) C(6) 117.9(9) 1_555 1_555 1_555 yes
C(2) N(3) C(4) 112.4(9) 1_555 1_555 1_555 yes
Co(1) N(7) C(5) 111.0(6) 1_555 1_555 1_555 yes
Co(1) N(7) C(8) 144.7(8) 1_555 1_555 1_555 yes
C(5) N(7) C(8) 103.6(9) 1_555 1_555 1_555 yes
Co(4) N(9) C(4) 126.1(8) 1_555 1_555 1_555 yes
Co(4) N(9) C(8) 129.3(7) 1_555 1_555 1_555 yes
C(4) N(9) C(8) 104.6(8) 1_555 1_555 1_555 yes
C(22) N(21) C(26) 116(1) 1_555 1_555 1_555 yes
C(22) N(23) C(24) 112(1) 1_555 1_555 1_555 yes
Co(2) N(27) C(25) 112.3(7) 1_555 1_555 1_555 yes
Co(2) N(27) C(28) 143.2(7) 1_555 1_555 1_555 yes
C(25) N(27) C(28) 103.9(8) 1_555 1_555 1_555 yes
Co(1) N(29) C(24) 126.8(7) 1_555 1_555 1_555 yes
Co(1) N(29) C(28) 129.5(7) 1_555 1_555 1_555 yes
C(24) N(29) C(28) 103.7(8) 1_555 1_555 1_555 yes
C(32) N(31) C(36) 113(1) 1_555 1_555 1_555 yes
C(32) N(33) C(34) 110(1) 1_555 1_555 1_555 yes
Co(3) N(37) C(35) 111.6(7) 1_555 1_555 1_555 yes
Co(3) N(37) C(38) 144.4(8) 1_555 1_555 1_555 yes
C(35) N(37) C(38) 103.9(9) 1_555 1_555 1_555 yes
Co(2) N(39) C(34) 125.2(7) 1_555 1_555 1_555 yes
Co(2) N(39) C(38) 129.1(8) 1_555 1_555 1_555 yes
C(34) N(39) C(38) 105.4(9) 1_555 1_555 1_555 yes
C(42) N(41) C(46) 115.6(10) 1_555 1_555 1_555 yes
C(42) N(43) C(44) 111(1) 1_555 1_555 1_555 yes
Co(4) N(47) C(45) 112.3(7) 1_555 1_555 1_555 yes
Co(4) N(47) C(48) 143.0(8) 1_555 1_555 1_555 yes
C(45) N(47) C(48) 104.3(9) 1_555 1_555 1_555 yes
Co(3) N(49) C(44) 127.4(7) 1_555 1_555 1_555 yes
Co(3) N(49) C(48) 130.2(8) 1_555 1_555 1_555 yes
C(44) N(49) C(48) 102.2(9) 1_555 1_555 1_555 yes
Co(1) N(51) C(52) 108.5(7) 1_555 1_555 1_555 yes
Co(1) N(51) C(59) 110.5(7) 1_555 1_555 1_555 yes
Co(1) N(51) H(9) 107.6(7) 1_555 1_555 1_555 no
C(52) N(51) C(59) 114.8(9) 1_555 1_555 1_555 yes
C(52) N(51) H(9) 107.6(9) 1_555 1_555 1_555 no
C(59) N(51) H(9) 107.6(9) 1_555 1_555 1_555 no
Co(1) N(54) C(53) 112.7(8) 1_555 1_555 1_555 yes
Co(1) N(54) C(55) 106.3(7) 1_555 1_555 1_555 yes
Co(1) N(54) H(10) 109.1(7) 1_555 1_555 1_555 no
C(53) N(54) C(55) 110.4(10) 1_555 1_555 1_555 yes
C(53) N(54) H(10) 109.2(9) 1_555 1_555 1_555 no
C(55) N(54) H(10) 109.1(9) 1_555 1_555 1_555 no
Co(1) N(57) C(56) 111.6(7) 1_555 1_555 1_555 yes
Co(1) N(57) C(58) 107.2(7) 1_555 1_555 1_555 yes
Co(1) N(57) H(11) 108.5(7) 1_555 1_555 1_555 no
C(56) N(57) C(58) 112.4(10) 1_555 1_555 1_555 yes
C(56) N(57) H(11) 108.5(9) 1_555 1_555 1_555 no
C(58) N(57) H(11) 108.5(9) 1_555 1_555 1_555 no
Co(2) N(61) C(62) 109.0(9) 1_555 1_555 1_555 yes
Co(2) N(61) C(69) 107.6(7) 1_555 1_555 1_555 yes
Co(2) N(61) H(12) 109.0(7) 1_555 1_555 1_555 no
C(62) N(61) C(69) 113.0(10) 1_555 1_555 1_555 yes
C(62) N(61) H(12) 109(1) 1_555 1_555 1_555 no
C(69) N(61) H(12) 109(1) 1_555 1_555 1_555 no
Co(2) N(64) C(63) 109.9(9) 1_555 1_555 1_555 yes
Co(2) N(64) C(65) 113.2(9) 1_555 1_555 1_555 yes
Co(2) N(64) H(13) 107.5(7) 1_555 1_555 1_555 no
C(63) N(64) C(65) 111(1) 1_555 1_555 1_555 yes
C(63) N(64) H(13) 107(1) 1_555 1_555 1_555 no
C(65) N(64) H(13) 107(1) 1_555 1_555 1_555 no
Co(2) N(67) C(66) 109.1(9) 1_555 1_555 1_555 yes
Co(2) N(67) C(68) 112.3(8) 1_555 1_555 1_555 yes
Co(2) N(67) H(14) 109.0(7) 1_555 1_555 1_555 no
C(66) N(67) C(68) 108(1) 1_555 1_555 1_555 yes
C(66) N(67) H(14) 108(1) 1_555 1_555 1_555 no
C(68) N(67) H(14) 108(1) 1_555 1_555 1_555 no
Co(3) N(71) C(72) 110.9(8) 1_555 1_555 1_555 yes
Co(3) N(71) C(79) 109.5(8) 1_555 1_555 1_555 yes
Co(3) N(71) H(15) 107.7(7) 1_555 1_555 1_555 no
C(72) N(71) C(79) 113(1) 1_555 1_555 1_555 yes
C(72) N(71) H(15) 107.7(9) 1_555 1_555 1_555 no
C(79) N(71) H(15) 107(1) 1_555 1_555 1_555 no
Co(3) N(74) C(73) 108.2(10) 1_555 1_555 1_555 yes
Co(3) N(74) C(75) 111.2(9) 1_555 1_555 1_555 yes
Co(3) N(74) H(16) 108.2(7) 1_555 1_555 1_555 no
C(73) N(74) C(75) 112(1) 1_555 1_555 1_555 yes
C(73) N(74) H(16) 108(1) 1_555 1_555 1_555 no
C(75) N(74) H(16) 108(1) 1_555 1_555 1_555 no
Co(3) N(77) C(76) 110.5(9) 1_555 1_555 1_555 yes
Co(3) N(77) C(78) 110.2(8) 1_555 1_555 1_555 yes
Co(3) N(77) H(17) 108.3(7) 1_555 1_555 1_555 no
C(76) N(77) C(78) 111(1) 1_555 1_555 1_555 yes
C(76) N(77) H(17) 108.3(10) 1_555 1_555 1_555 no
C(78) N(77) H(17) 108(1) 1_555 1_555 1_555 no
Co(4) N(81) C(82) 107.1(7) 1_555 1_555 1_555 yes
Co(4) N(81) C(89) 110.8(7) 1_555 1_555 1_555 yes
Co(4) N(81) H(18) 108.4(6) 1_555 1_555 1_555 no
C(82) N(81) C(89) 113.8(9) 1_555 1_555 1_555 yes
C(82) N(81) H(18) 108.4(9) 1_555 1_555 1_555 no
C(89) N(81) H(18) 108.4(9) 1_555 1_555 1_555 no
Co(4) N(84) C(83) 111.4(7) 1_555 1_555 1_555 yes
Co(4) N(84) C(85) 107.1(7) 1_555 1_555 1_555 yes
Co(4) N(84) H(19) 109.1(7) 1_555 1_555 1_555 no
C(83) N(84) C(85) 111.1(10) 1_555 1_555 1_555 yes
C(83) N(84) H(19) 109.1(10) 1_555 1_555 1_555 no
C(85) N(84) H(19) 109.1(10) 1_555 1_555 1_555 no
Co(4) N(87) C(86) 111.0(8) 1_555 1_555 1_555 yes
Co(4) N(87) C(88) 108.1(7) 1_555 1_555 1_555 yes
Co(4) N(87) H(20) 108.7(7) 1_555 1_555 1_555 no
C(86) N(87) C(88) 111.5(9) 1_555 1_555 1_555 yes
C(86) N(87) H(20) 108.7(9) 1_555 1_555 1_555 no
C(88) N(87) H(20) 108.7(10) 1_555 1_555 1_555 no
N(1) C(2) N(3) 129(1) 1_555 1_555 1_555 yes
N(1) C(2) H(1) 115(1) 1_555 1_555 1_555 no
N(3) C(2) H(1) 115(1) 1_555 1_555 1_555 no
N(3) C(4) N(9) 131.1(10) 1_555 1_555 1_555 yes
N(3) C(4) C(5) 122.3(10) 1_555 1_555 1_555 yes
N(9) C(4) C(5) 106.6(10) 1_555 1_555 1_555 yes
N(7) C(5) C(4) 110.7(9) 1_555 1_555 1_555 yes
N(7) C(5) C(6) 129(1) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 119(1) 1_555 1_555 1_555 yes
S(1) C(6) N(1) 127.5(8) 1_555 1_555 1_555 yes
S(1) C(6) C(5) 114.1(9) 1_555 1_555 1_555 yes
N(1) C(6) C(5) 118.4(10) 1_555 1_555 1_555 yes
N(7) C(8) N(9) 114.5(9) 1_555 1_555 1_555 yes
N(7) C(8) H(2) 122(1) 1_555 1_555 1_555 no
N(9) C(8) H(2) 122(1) 1_555 1_555 1_555 no
N(21) C(22) N(23) 129(1) 1_555 1_555 1_555 yes
N(21) C(22) H(3) 115(1) 1_555 1_555 1_555 no
N(23) C(22) H(3) 115(1) 1_555 1_555 1_555 no
N(23) C(24) N(29) 129(1) 1_555 1_555 1_555 yes
N(23) C(24) C(25) 121.9(10) 1_555 1_555 1_555 yes
N(29) C(24) C(25) 108.6(9) 1_555 1_555 1_555 yes
N(27) C(25) C(24) 110.3(9) 1_555 1_555 1_555 yes
N(27) C(25) C(26) 126(1) 1_555 1_555 1_555 yes
C(24) C(25) C(26) 123(1) 1_555 1_555 1_555 yes
S(2) C(26) N(21) 126.8(9) 1_555 1_555 1_555 yes
S(2) C(26) C(25) 117.7(9) 1_555 1_555 1_555 yes
N(21) C(26) C(25) 115(1) 1_555 1_555 1_555 yes
N(27) C(28) N(29) 113.5(9) 1_555 1_555 1_555 yes
N(27) C(28) H(4) 123(1) 1_555 1_555 1_555 no
N(29) C(28) H(4) 123(1) 1_555 1_555 1_555 no
N(31) C(32) N(33) 131(1) 1_555 1_555 1_555 yes
N(31) C(32) H(5) 114(1) 1_555 1_555 1_555 no
N(33) C(32) H(5) 114(1) 1_555 1_555 1_555 no
N(33) C(34) N(39) 129(1) 1_555 1_555 1_555 yes
N(33) C(34) C(35) 124(1) 1_555 1_555 1_555 yes
N(39) C(34) C(35) 106.2(9) 1_555 1_555 1_555 yes
N(37) C(35) C(34) 110.8(10) 1_555 1_555 1_555 yes
N(37) C(35) C(36) 128(1) 1_555 1_555 1_555 yes
C(34) C(35) C(36) 120(1) 1_555 1_555 1_555 yes
S(3) C(36) N(31) 126.2(10) 1_555 1_555 1_555 yes
S(3) C(36) C(35) 115.3(9) 1_555 1_555 1_555 yes
N(31) C(36) C(35) 118(1) 1_555 1_555 1_555 yes
N(37) C(38) N(39) 113.8(9) 1_555 1_555 1_555 yes
N(37) C(38) H(6) 123(1) 1_555 1_555 1_555 no
N(39) C(38) H(6) 123(1) 1_555 1_555 1_555 no
N(41) C(42) N(43) 130(1) 1_555 1_555 1_555 yes
N(41) C(42) H(7) 114(1) 1_555 1_555 1_555 no
N(43) C(42) H(7) 114(1) 1_555 1_555 1_555 no
N(43) C(44) N(49) 129(1) 1_555 1_555 1_555 yes
N(43) C(44) C(45) 121(1) 1_555 1_555 1_555 yes
N(49) C(44) C(45) 108.5(10) 1_555 1_555 1_555 yes
N(47) C(45) C(44) 109(1) 1_555 1_555 1_555 yes
N(47) C(45) C(46) 129(1) 1_555 1_555 1_555 yes
C(44) C(45) C(46) 121(1) 1_555 1_555 1_555 yes
S(4) C(46) N(41) 124.9(9) 1_555 1_555 1_555 yes
S(4) C(46) C(45) 115.9(9) 1_555 1_555 1_555 yes
N(41) C(46) C(45) 119(1) 1_555 1_555 1_555 yes
N(47) C(48) N(49) 115.3(10) 1_555 1_555 1_555 yes
N(47) C(48) H(8) 122(1) 1_555 1_555 1_555 no
N(49) C(48) H(8) 122(1) 1_555 1_555 1_555 no
N(51) C(52) C(53) 106.9(9) 1_555 1_555 1_555 yes
N(51) C(52) H(21) 110(1) 1_555 1_555 1_555 no
N(51) C(52) H(22) 110(1) 1_555 1_555 1_555 no
C(53) C(52) H(21) 110(1) 1_555 1_555 1_555 no
C(53) C(52) H(22) 110(1) 1_555 1_555 1_555 no
H(21) C(52) H(22) 109(1) 1_555 1_555 1_555 no
N(54) C(53) C(52) 110(1) 1_555 1_555 1_555 yes
N(54) C(53) H(23) 109(1) 1_555 1_555 1_555 no
N(54) C(53) H(24) 109(1) 1_555 1_555 1_555 no
C(52) C(53) H(23) 109(1) 1_555 1_555 1_555 no
C(52) C(53) H(24) 109(1) 1_555 1_555 1_555 no
H(23) C(53) H(24) 109(1) 1_555 1_555 1_555 no
N(54) C(55) C(56) 109(1) 1_555 1_555 1_555 yes
N(54) C(55) H(25) 109(1) 1_555 1_555 1_555 no
N(54) C(55) H(26) 109(1) 1_555 1_555 1_555 no
C(56) C(55) H(25) 109(1) 1_555 1_555 1_555 no
C(56) C(55) H(26) 109(1) 1_555 1_555 1_555 no
H(25) C(55) H(26) 109(1) 1_555 1_555 1_555 no
N(57) C(56) C(55) 110(1) 1_555 1_555 1_555 yes
N(57) C(56) H(27) 109(1) 1_555 1_555 1_555 no
N(57) C(56) H(28) 109(1) 1_555 1_555 1_555 no
C(55) C(56) H(27) 109(1) 1_555 1_555 1_555 no
C(55) C(56) H(28) 109(1) 1_555 1_555 1_555 no
H(27) C(56) H(28) 109(1) 1_555 1_555 1_555 no
N(57) C(58) C(59) 110.4(10) 1_555 1_555 1_555 yes
N(57) C(58) H(29) 109(1) 1_555 1_555 1_555 no
N(57) C(58) H(30) 109(1) 1_555 1_555 1_555 no
C(59) C(58) H(29) 109(1) 1_555 1_555 1_555 no
C(59) C(58) H(30) 109(1) 1_555 1_555 1_555 no
H(29) C(58) H(30) 109(1) 1_555 1_555 1_555 no
N(51) C(59) C(58) 110.8(10) 1_555 1_555 1_555 yes
N(51) C(59) H(31) 109(1) 1_555 1_555 1_555 no
N(51) C(59) H(32) 109(1) 1_555 1_555 1_555 no
C(58) C(59) H(31) 109(1) 1_555 1_555 1_555 no
C(58) C(59) H(32) 109(1) 1_555 1_555 1_555 no
H(31) C(59) H(32) 109(1) 1_555 1_555 1_555 no
N(61) C(62) C(63) 113(1) 1_555 1_555 1_555 yes
N(61) C(62) H(33) 108(1) 1_555 1_555 1_555 no
N(61) C(62) H(34) 108(1) 1_555 1_555 1_555 no
C(63) C(62) H(33) 108(1) 1_555 1_555 1_555 no
C(63) C(62) H(34) 108(1) 1_555 1_555 1_555 no
H(33) C(62) H(34) 109(1) 1_555 1_555 1_555 no
N(64) C(63) C(62) 109(1) 1_555 1_555 1_555 yes
N(64) C(63) H(36) 109(1) 1_555 1_555 1_555 no
N(64) C(63) H(69) 109(1) 1_555 1_555 1_555 no
C(62) C(63) H(36) 109(1) 1_555 1_555 1_555 no
C(62) C(63) H(69) 109(1) 1_555 1_555 1_555 no
H(36) C(63) H(69) 109(1) 1_555 1_555 1_555 no
N(64) C(65) C(66) 111(1) 1_555 1_555 1_555 yes
N(64) C(65) H(37) 109(1) 1_555 1_555 1_555 no
N(64) C(65) H(38) 109(1) 1_555 1_555 1_555 no
C(66) C(65) H(37) 109(1) 1_555 1_555 1_555 no
C(66) C(65) H(38) 109(1) 1_555 1_555 1_555 no
H(37) C(65) H(38) 109(1) 1_555 1_555 1_555 no
N(67) C(66) C(65) 110(1) 1_555 1_555 1_555 yes
N(67) C(66) H(39) 109(1) 1_555 1_555 1_555 no
N(67) C(66) H(40) 109(1) 1_555 1_555 1_555 no
C(65) C(66) H(39) 109(1) 1_555 1_555 1_555 no
C(65) C(66) H(40) 109(1) 1_555 1_555 1_555 no
H(39) C(66) H(40) 109(1) 1_555 1_555 1_555 no
N(67) C(68) C(69) 110(1) 1_555 1_555 1_555 yes
N(67) C(68) H(41) 109(1) 1_555 1_555 1_555 no
N(67) C(68) H(42) 109(1) 1_555 1_555 1_555 no
C(69) C(68) H(41) 109(1) 1_555 1_555 1_555 no
C(69) C(68) H(42) 109(1) 1_555 1_555 1_555 no
H(41) C(68) H(42) 109(1) 1_555 1_555 1_555 no
N(61) C(69) C(68) 113(1) 1_555 1_555 1_555 yes
N(61) C(69) H(43) 108(1) 1_555 1_555 1_555 no
N(61) C(69) H(44) 108(1) 1_555 1_555 1_555 no
C(68) C(69) H(43) 108(1) 1_555 1_555 1_555 no
C(68) C(69) H(44) 108(1) 1_555 1_555 1_555 no
H(43) C(69) H(44) 109(1) 1_555 1_555 1_555 no
N(71) C(72) C(73) 114(1) 1_555 1_555 1_555 yes
N(71) C(72) H(45) 108(1) 1_555 1_555 1_555 no
N(71) C(72) H(46) 108(1) 1_555 1_555 1_555 no
C(73) C(72) H(45) 108(1) 1_555 1_555 1_555 no
C(73) C(72) H(46) 108(1) 1_555 1_555 1_555 no
H(45) C(72) H(46) 109(1) 1_555 1_555 1_555 no
N(74) C(73) C(72) 115(1) 1_555 1_555 1_555 yes
N(74) C(73) H(47) 107(1) 1_555 1_555 1_555 no
N(74) C(73) H(48) 107(1) 1_555 1_555 1_555 no
C(72) C(73) H(47) 107(2) 1_555 1_555 1_555 no
C(72) C(73) H(48) 107(1) 1_555 1_555 1_555 no
H(47) C(73) H(48) 109(1) 1_555 1_555 1_555 no
N(74) C(75) C(76) 114(1) 1_555 1_555 1_555 yes
N(74) C(75) H(49) 108(1) 1_555 1_555 1_555 no
N(74) C(75) H(50) 108(1) 1_555 1_555 1_555 no
C(76) C(75) H(49) 108(1) 1_555 1_555 1_555 no
C(76) C(75) H(50) 108(2) 1_555 1_555 1_555 no
H(49) C(75) H(50) 109(1) 1_555 1_555 1_555 no
N(77) C(76) C(75) 113(1) 1_555 1_555 1_555 yes
N(77) C(76) H(51) 108(1) 1_555 1_555 1_555 no
N(77) C(76) H(52) 108(1) 1_555 1_555 1_555 no
C(75) C(76) H(51) 108(1) 1_555 1_555 1_555 no
C(75) C(76) H(52) 108(1) 1_555 1_555 1_555 no
H(51) C(76) H(52) 109(1) 1_555 1_555 1_555 no
N(77) C(78) C(79) 114(1) 1_555 1_555 1_555 yes
N(77) C(78) H(53) 108(1) 1_555 1_555 1_555 no
N(77) C(78) H(54) 108(1) 1_555 1_555 1_555 no
C(79) C(78) H(53) 108(1) 1_555 1_555 1_555 no
C(79) C(78) H(54) 108(1) 1_555 1_555 1_555 no
H(53) C(78) H(54) 109(1) 1_555 1_555 1_555 no
N(71) C(79) C(78) 115(1) 1_555 1_555 1_555 yes
N(71) C(79) H(55) 107(1) 1_555 1_555 1_555 no
N(71) C(79) H(56) 107(1) 1_555 1_555 1_555 no
C(78) C(79) H(55) 107(1) 1_555 1_555 1_555 no
C(78) C(79) H(56) 107(1) 1_555 1_555 1_555 no
H(55) C(79) H(56) 109(1) 1_555 1_555 1_555 no
N(81) C(82) C(83) 109.2(10) 1_555 1_555 1_555 yes
N(81) C(82) H(57) 109(1) 1_555 1_555 1_555 no
N(81) C(82) H(58) 109(1) 1_555 1_555 1_555 no
C(83) C(82) H(57) 109(1) 1_555 1_555 1_555 no
C(83) C(82) H(58) 109(1) 1_555 1_555 1_555 no
H(57) C(82) H(58) 109(1) 1_555 1_555 1_555 no
N(84) C(83) C(82) 110.1(10) 1_555 1_555 1_555 yes
N(84) C(83) H(59) 109(1) 1_555 1_555 1_555 no
N(84) C(83) H(60) 109(1) 1_555 1_555 1_555 no
C(82) C(83) H(59) 109(1) 1_555 1_555 1_555 no
C(82) C(83) H(60) 109(1) 1_555 1_555 1_555 no
H(59) C(83) H(60) 109(1) 1_555 1_555 1_555 no
N(84) C(85) C(86) 108.6(10) 1_555 1_555 1_555 yes
N(84) C(85) H(61) 109(1) 1_555 1_555 1_555 no
N(84) C(85) H(62) 109(1) 1_555 1_555 1_555 no
C(86) C(85) H(61) 109(1) 1_555 1_555 1_555 no
C(86) C(85) H(62) 109(1) 1_555 1_555 1_555 no
H(61) C(85) H(62) 109(1) 1_555 1_555 1_555 no
N(87) C(86) C(85) 108.8(9) 1_555 1_555 1_555 yes
N(87) C(86) H(63) 109(1) 1_555 1_555 1_555 no
N(87) C(86) H(64) 109(1) 1_555 1_555 1_555 no
C(85) C(86) H(63) 109(1) 1_555 1_555 1_555 no
C(85) C(86) H(64) 109(1) 1_555 1_555 1_555 no
H(63) C(86) H(64) 109(1) 1_555 1_555 1_555 no
N(87) C(88) C(89) 107(1) 1_555 1_555 1_555 yes
N(87) C(88) H(65) 109(1) 1_555 1_555 1_555 no
N(87) C(88) H(66) 109(1) 1_555 1_555 1_555 no
C(89) C(88) H(65) 109(1) 1_555 1_555 1_555 no
C(89) C(88) H(66) 109(1) 1_555 1_555 1_555 no
H(65) C(88) H(66) 109(1) 1_555 1_555 1_555 no
N(81) C(89) C(88) 111.2(10) 1_555 1_555 1_555 yes
N(81) C(89) H(67) 109(1) 1_555 1_555 1_555 no
N(81) C(89) H(68) 109(1) 1_555 1_555 1_555 no
C(88) C(89) H(67) 109(1) 1_555 1_555 1_555 no
C(88) C(89) H(68) 109(1) 1_555 1_555 1_555 no
H(67) C(89) H(68) 109(1) 1_555 1_555 1_555 no
S(11) C(101) F(1) 113(1) 1_555 1_555 1_555 yes
S(11) C(101) F(2) 113(1) 1_555 1_555 1_555 yes
S(11) C(101) F(3) 112(1) 1_555 1_555 1_555 yes
F(1) C(101) F(2) 104(1) 1_555 1_555 1_555 yes
F(1) C(101) F(3) 106(1) 1_555 1_555 1_555 yes
F(2) C(101) F(3) 105(1) 1_555 1_555 1_555 yes
F(4) C(102) F(5) 103.62(1) 1_555 1_555 1_555 yes
F(4) C(102) F(6) 108.29(2) 1_555 1_555 1_555 yes
F(4) C(102) C(103) 61.86(1) 1_555 1_555 1_555 yes
F(5) C(102) F(6) 79.28(1) 1_555 1_555 1_555 yes
F(5) C(102) C(103) 74.50(2) 1_555 1_555 1_555 yes
F(6) C(102) C(103) 50.012(9) 1_555 1_555 1_555 yes
S(12b) C(103) S(12d) 20.991(8) 1_555 1_555 1_555 yes
S(12b) C(103) F(4) 104.7980(8) 1_555 1_555 1_555 yes
S(12b) C(103) F(5) 94.11(2) 1_555 1_555 1_555 yes
S(12b) C(103) F(6) 93.498(5) 1_555 1_555 1_555 yes
S(12b) C(103) C(102) 161.292(1) 1_555 1_555 1_555 yes
S(12d) C(103) F(4) 108.486(2) 1_555 1_555 1_555 yes
S(12d) C(103) F(5) 73.19(1) 1_555 1_555 1_555 yes
S(12d) C(103) F(6) 95.375(3) 1_555 1_555 1_555 yes
S(12d) C(103) C(102) 141.029(9) 1_555 1_555 1_555 yes
F(4) C(103) F(5) 106.207(5) 1_555 1_555 1_555 yes
F(4) C(103) F(6) 153.741(2) 1_555 1_555 1_555 yes
F(4) C(103) C(102) 73.288(4) 1_555 1_555 1_555 yes
F(5) C(103) F(6) 90.794(4) 1_555 1_555 1_555 yes
F(5) C(103) C(102) 69.25(2) 1_555 1_555 1_555 yes
F(6) C(103) C(102) 95.159(4) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co(1) S(1) 2.344(3) 1_555 1_555 yes
Co(1) N(7) 1.967(8) 1_555 1_555 yes
Co(1) N(29) 1.949(8) 1_555 1_555 yes
Co(1) N(51) 1.952(9) 1_555 1_555 yes
Co(1) N(54) 1.964(9) 1_555 1_555 yes
Co(1) N(57) 1.937(8) 1_555 1_555 yes
Co(2) S(2) 2.332(4) 1_555 1_555 yes
Co(2) N(27) 1.953(8) 1_555 1_555 yes
Co(2) N(39) 1.953(9) 1_555 1_555 yes
Co(2) N(61) 1.953(9) 1_555 1_555 yes
Co(2) N(64) 1.926(10) 1_555 1_555 yes
Co(2) N(67) 1.945(9) 1_555 1_555 yes
Co(3) S(3) 2.341(3) 1_555 1_555 yes
Co(3) N(37) 1.975(9) 1_555 1_555 yes
Co(3) N(49) 1.969(9) 1_555 1_555 yes
Co(3) N(71) 1.950(9) 1_555 1_555 yes
Co(3) N(74) 1.943(10) 1_555 1_555 yes
Co(3) N(77) 1.958(10) 1_555 1_555 yes
Co(4) S(4) 2.349(3) 1_555 1_555 yes
Co(4) N(9) 1.970(8) 1_555 1_555 yes
Co(4) N(47) 1.953(9) 1_555 1_555 yes
Co(4) N(81) 1.978(9) 1_555 1_555 yes
Co(4) N(84) 1.957(9) 1_555 1_555 yes
Co(4) N(87) 1.953(9) 1_555 1_555 yes
S(1) C(6) 1.74(1) 1_555 1_555 yes
S(2) C(26) 1.70(1) 1_555 1_555 yes
S(3) C(36) 1.75(1) 1_555 1_555 yes
S(4) C(46) 1.71(1) 1_555 1_555 yes
S(11) O(1) 1.431(9) 1_555 1_555 yes
S(11) O(2) 1.440(9) 1_555 1_555 yes
S(11) O(3) 1.435(9) 1_555 1_555 yes
S(11) C(101) 1.77(2) 1_555 1_555 yes
S(12b) S(12c) 0.619 1_555 1_555 yes
S(12b) S(12d) 0.6263(3) 1_555 1_555 yes
S(12b) O(4) 1.496 1_555 1_555 yes
S(12b) O(5) 1.2605(6) 1_555 1_555 yes
S(12b) O(6) 1.620 1_555 1_555 yes
S(12b) O(7) 1.5265(5) 1_555 1_555 yes
S(12b) C(103) 1.7230(2) 1_555 1_555 yes
S(12c) S(12d) 0.6981(2) 1_555 1_555 yes
S(12c) O(4) 1.3976(1) 1_555 1_555 yes
S(12c) O(5) 1.3484(6) 1_555 1_555 yes
S(12c) O(6) 1.312 1_555 1_555 yes
S(12c) O(7) 1.9696(4) 1_555 1_555 yes
S(12d) F(5) 1.9444(6) 1_555 1_555 yes
S(12d) O(4) 1.3860(1) 1_555 1_555 yes
S(12d) O(5) 1.8382(8) 1_555 1_555 yes
S(12d) O(6) 1.5165(1) 1_555 1_555 yes
S(12d) C(103) 1.7152(1) 1_555 1_555 yes
F(1) C(101) 1.31(2) 1_555 1_555 yes
F(2) C(101) 1.37(2) 1_555 1_555 yes
F(3) C(101) 1.31(2) 1_555 1_555 yes
F(4) C(102) 1.2813(2) 1_555 1_555 yes
F(4) C(103) 1.180 1_555 1_555 yes
F(5) C(102) 1.4919(1) 1_555 1_555 yes
F(5) C(103) 1.5374(6) 1_555 1_555 yes
F(6) C(102) 1.6454(2) 1_555 1_555 yes
F(6) C(103) 1.266 1_555 1_555 yes
O(5) O(7) 1.072 1_555 1_555 yes
O(54) O(55) 1.03(1) 1_555 1_555 yes
O(54) O(104) 1.49(1) 1_555 1_555 yes
O(54) O(105) 1.418(9) 1_555 1_555 yes
O(54) O(119) 1.355(9) 1_555 1_555 yes
O(54) O(123) 1.255(9) 1_555 1_555 yes
O(55) O(103) 1.30(1) 1_555 1_555 yes
O(55) O(105) 1.64(1) 1_555 1_555 yes
O(55) O(118) 1.41(1) 1_555 1_555 yes
O(55) O(119) 1.34(1) 1_555 1_555 yes
O(101) O(113) 0.862 1_555 1_555 yes
O(101) O(114) 1.028 1_555 1_555 yes
O(101) O(115) 1.0858(1) 1_555 1_555 yes
O(103) O(119) 1.0449(3) 1_555 1_555 yes
O(104) O(122) 1.6207(5) 1_555 1_555 yes
O(104) O(123) 1.4546(1) 1_555 1_555 yes
O(106) O(107) 1.6230(3) 1_555 1_555 yes
O(106) O(108) 1.4994(1) 1_555 1_555 yes
O(106) O(122) 1.0219(4) 1_555 1_555 yes
O(107) O(121) 1.115 1_555 1_555 yes
O(108) O(116) 1.3066(5) 1_555 1_555 yes
O(108) O(121) 1.4920(1) 1_555 1_555 yes
O(109) O(117) 1.539 1_555 1_555 yes
O(113) O(114) 1.4738(1) 1_555 1_555 yes
O(113) O(115) 1.3824(2) 1_555 1_555 yes
O(116) O(123) 1.4796(4) 1_555 1_555 yes
O(118) O(121) 1.4727(1) 1_555 1_555 yes
O(119) O(123) 1.564 1_555 1_555 yes
N(1) C(2) 1.35(1) 1_555 1_555 yes
N(1) C(6) 1.33(1) 1_555 1_555 yes
N(3) C(2) 1.35(1) 1_555 1_555 yes
N(3) C(4) 1.37(1) 1_555 1_555 yes
N(7) C(5) 1.36(1) 1_555 1_555 yes
N(7) C(8) 1.34(1) 1_555 1_555 yes
N(9) C(4) 1.38(1) 1_555 1_555 yes
N(9) C(8) 1.37(1) 1_555 1_555 yes
N(21) C(22) 1.36(2) 1_555 1_555 yes
N(21) C(26) 1.37(1) 1_555 1_555 yes
N(23) C(22) 1.30(1) 1_555 1_555 yes
N(23) C(24) 1.34(1) 1_555 1_555 yes
N(27) C(25) 1.37(1) 1_555 1_555 yes
N(27) C(28) 1.35(1) 1_555 1_555 yes
N(29) C(24) 1.38(1) 1_555 1_555 yes
N(29) C(28) 1.38(1) 1_555 1_555 yes
N(31) C(32) 1.40(2) 1_555 1_555 yes
N(31) C(36) 1.34(1) 1_555 1_555 yes
N(33) C(32) 1.31(2) 1_555 1_555 yes
N(33) C(34) 1.32(1) 1_555 1_555 yes
N(37) C(35) 1.37(1) 1_555 1_555 yes
N(37) C(38) 1.32(1) 1_555 1_555 yes
N(39) C(34) 1.37(1) 1_555 1_555 yes
N(39) C(38) 1.36(1) 1_555 1_555 yes
N(41) C(42) 1.35(2) 1_555 1_555 yes
N(41) C(46) 1.36(1) 1_555 1_555 yes
N(43) C(42) 1.34(1) 1_555 1_555 yes
N(43) C(44) 1.38(1) 1_555 1_555 yes
N(47) C(45) 1.33(1) 1_555 1_555 yes
N(47) C(48) 1.33(1) 1_555 1_555 yes
N(49) C(44) 1.38(1) 1_555 1_555 yes
N(49) C(48) 1.36(1) 1_555 1_555 yes
N(51) C(52) 1.50(1) 1_555 1_555 yes
N(51) C(59) 1.52(1) 1_555 1_555 yes
N(54) C(53) 1.46(1) 1_555 1_555 yes
N(54) C(55) 1.51(1) 1_555 1_555 yes
N(57) C(56) 1.50(1) 1_555 1_555 yes
N(57) C(58) 1.48(1) 1_555 1_555 yes
N(61) C(62) 1.51(2) 1_555 1_555 yes
N(61) C(69) 1.45(1) 1_555 1_555 yes
N(64) C(63) 1.45(2) 1_555 1_555 yes
N(64) C(65) 1.44(2) 1_555 1_555 yes
N(67) C(66) 1.45(2) 1_555 1_555 yes
N(67) C(68) 1.47(2) 1_555 1_555 yes
N(71) C(72) 1.46(1) 1_555 1_555 yes
N(71) C(79) 1.49(1) 1_555 1_555 yes
N(74) C(73) 1.51(2) 1_555 1_555 yes
N(74) C(75) 1.49(2) 1_555 1_555 yes
N(77) C(76) 1.51(2) 1_555 1_555 yes
N(77) C(78) 1.46(2) 1_555 1_555 yes
N(81) C(82) 1.46(1) 1_555 1_555 yes
N(81) C(89) 1.46(1) 1_555 1_555 yes
N(84) C(83) 1.49(2) 1_555 1_555 yes
N(84) C(85) 1.47(1) 1_555 1_555 yes
N(87) C(86) 1.51(1) 1_555 1_555 yes
N(87) C(88) 1.45(1) 1_555 1_555 yes
C(4) C(5) 1.40(1) 1_555 1_555 yes
C(5) C(6) 1.40(1) 1_555 1_555 yes
C(24) C(25) 1.38(1) 1_555 1_555 yes
C(25) C(26) 1.35(1) 1_555 1_555 yes
C(34) C(35) 1.38(1) 1_555 1_555 yes
C(35) C(36) 1.38(1) 1_555 1_555 yes
C(44) C(45) 1.39(1) 1_555 1_555 yes
C(45) C(46) 1.35(1) 1_555 1_555 yes
C(52) C(53) 1.51(2) 1_555 1_555 yes
C(55) C(56) 1.47(2) 1_555 1_555 yes
C(58) C(59) 1.45(2) 1_555 1_555 yes
C(62) C(63) 1.41(2) 1_555 1_555 yes
C(65) C(66) 1.53(2) 1_555 1_555 yes
C(68) C(69) 1.45(2) 1_555 1_555 yes
C(72) C(73) 1.34(2) 1_555 1_555 yes
C(75) C(76) 1.44(2) 1_555 1_555 yes
C(78) C(79) 1.39(2) 1_555 1_555 yes
C(82) C(83) 1.49(2) 1_555 1_555 yes
C(85) C(86) 1.53(2) 1_555 1_555 yes
C(88) C(89) 1.50(2) 1_555 1_555 yes
C(102) C(103) 0.9436(2) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S(3) O(56) 3.59(1) 1_555 2_766 ?
S(11) O(111) 3.442(5) 1_555 1_555 ?
S(12c) O(120) 3.5492(6) 1_555 1_654 ?
S(12d) O(120) 3.5878(3) 1_555 1_654 ?
F(1) O(122) 2.94(1) 1_555 2_667 ?
F(1) O(106) 2.99(1) 1_555 2_667 ?
F(1) O(107) 3.32(1) 1_555 2_667 ?
F(1) O(105) 3.34(1) 1_555 2_667 ?
F(1) F(5) 3.39(1) 1_555 2_766 ?
F(1) O(104) 3.39(1) 1_555 2_667 ?
F(1) C(102) 3.44(1) 1_555 2_766 ?
F(2) C(102) 2.882(10) 1_555 2_766 ?
F(2) C(88) 3.18(2) 1_555 1_555 ?
F(2) C(73) 3.19(2) 1_555 1_556 ?
F(2) C(89) 3.50(2) 1_555 1_555 ?
F(3) F(5) 3.28(1) 1_555 2_766 ?
F(3) C(6) 3.29(1) 1_555 1_555 ?
F(3) N(1) 3.31(1) 1_555 1_555 ?
F(3) C(5) 3.37(1) 1_555 1_555 ?
F(3) C(2) 3.40(1) 1_555 1_555 ?
F(3) C(102) 3.41(1) 1_555 2_766 ?
F(3) C(4) 3.52(1) 1_555 1_555 ?
F(3) C(62) 3.54(2) 1_555 2_666 ?
F(3) N(3) 3.58(1) 1_555 1_555 ?
F(4) O(107) 2.5146(4) 1_555 1_654 ?
F(4) O(121) 3.2585(2) 1_555 1_654 ?
F(4) O(106) 3.2704(9) 1_555 1_654 ?
F(5) O(106) 3.1919(2) 1_555 1_654 ?
F(5) O(107) 3.4748(1) 1_555 1_654 ?
O(1) N(67) 3.00(1) 1_555 1_556 ?
O(1) O(111) 3.01(1) 1_555 1_555 ?
O(1) O(112) 3.423(10) 1_555 1_555 ?
O(1) C(38) 3.54(1) 1_555 1_556 ?
O(1) C(66) 3.57(2) 1_555 1_556 ?
O(2) N(54) 3.03(1) 1_555 1_555 ?
O(2) C(55) 3.31(2) 1_555 1_555 ?
O(2) C(66) 3.38(2) 1_555 1_556 ?
O(2) N(67) 3.44(1) 1_555 1_556 ?
O(2) C(68) 3.45(2) 1_555 1_556 ?
O(2) C(53) 3.51(2) 1_555 1_555 ?
O(2) C(69) 3.58(2) 1_555 2_666 ?
O(3) O(111) 2.98(1) 1_555 1_555 ?
O(3) O(57) 3.00(1) 1_555 1_555 ?
O(3) N(54) 3.23(1) 1_555 1_555 ?
O(3) C(53) 3.24(2) 1_555 1_555 ?
O(3) C(88) 3.53(2) 1_555 1_555 ?
O(3) N(7) 3.59(1) 1_555 1_555 ?
O(4) O(53) 2.84(1) 1_555 1_655 ?
O(5) C(89) 3.32(1) 1_555 1_554 ?
O(5) C(72) 3.42(1) 1_555 1_555 ?
O(5) C(73) 3.54(2) 1_555 1_555 ?
O(5) C(88) 3.58(1) 1_555 1_554 ?
O(6) O(120) 2.8032(6) 1_555 1_654 ?
O(6) O(106) 3.590(1) 1_555 1_654 ?
O(6) O(108) 3.5926(7) 1_555 1_654 ?
O(7) C(89) 3.24(1) 1_555 1_554 ?
O(7) C(73) 3.25(2) 1_555 1_555 ?
O(7) C(72) 3.54(1) 1_555 1_555 ?
O(51) O(53) 2.83(1) 1_555 1_555 ?
O(51) N(1) 2.84(1) 1_555 2_666 ?
O(51) N(57) 2.90(1) 1_555 1_555 ?
O(51) C(28) 3.17(1) 1_555 1_555 ?
O(51) C(58) 3.39(1) 1_555 1_555 ?
O(51) O(52) 3.47(1) 1_555 1_555 ?
O(51) C(63) 3.48(2) 1_555 1_555 ?
O(51) C(32) 3.50(2) 1_555 2_666 ?
O(51) C(2) 3.56(1) 1_555 2_666 ?
O(52) O(53) 2.77(2) 1_555 1_555 ?
O(52) N(31) 2.79(1) 1_555 2_666 ?
O(52) O(56) 3.29(2) 1_555 1_455 ?
O(52) C(78) 3.43(2) 1_555 1_455 ?
O(52) O(103) 3.51(1) 1_555 1_555 ?
O(52) C(76) 3.51(2) 1_555 1_455 ?
O(56) O(114) 2.82(1) 1_555 1_555 ?
O(56) O(118) 2.88(1) 1_555 1_655 ?
O(56) N(77) 2.93(1) 1_555 1_555 ?
O(56) C(48) 3.23(2) 1_555 1_555 ?
O(56) C(78) 3.41(2) 1_555 1_555 ?
O(56) C(82) 3.41(2) 1_555 1_555 ?
O(56) O(103) 3.49(1) 1_555 1_655 ?
O(57) N(41) 2.76(1) 1_555 2_656 ?
O(57) N(87) 2.86(1) 1_555 1_555 ?
O(57) O(111) 3.061(8) 1_555 1_555 ?
O(57) C(8) 3.25(1) 1_555 1_555 ?
O(57) C(88) 3.34(2) 1_555 1_555 ?
O(57) C(22) 3.47(1) 1_555 2_656 ?
O(57) C(42) 3.49(2) 1_555 2_656 ?
O(57) O(102) 3.543(8) 1_555 1_555 ?
O(57) C(52) 3.57(1) 1_555 1_555 ?
O(101) N(84) 3.006(9) 1_555 1_555 ?
O(101) O(110) 3.1421(1) 1_555 1_555 ?
O(101) C(83) 3.46(1) 1_555 1_555 ?
O(102) O(112) 2.6249(5) 1_555 1_555 ?
O(102) N(21) 2.907(10) 1_555 2_656 ?
O(102) O(111) 3.189(1) 1_555 1_555 ?
O(103) C(56) 3.20(1) 1_555 1_555 ?
O(103) N(31) 3.364(9) 1_555 2_666 ?
O(103) C(55) 3.51(1) 1_555 1_555 ?
O(103) C(36) 3.57(1) 1_555 2_666 ?
O(104) C(66) 3.40(2) 1_555 1_556 ?
O(104) C(69) 3.41(1) 1_555 2_666 ?
O(104) C(65) 3.53(2) 1_555 1_556 ?
O(104) C(68) 3.56(2) 1_555 1_556 ?
O(105) N(74) 3.09(1) 1_555 2_666 ?
O(105) C(35) 3.16(1) 1_555 2_666 ?
O(105) N(37) 3.250(9) 1_555 2_666 ?
O(105) C(73) 3.35(2) 1_555 2_666 ?
O(105) C(34) 3.44(1) 1_555 2_666 ?
O(105) C(38) 3.52(1) 1_555 2_666 ?
O(105) C(36) 3.58(1) 1_555 2_666 ?
O(106) C(102) 3.5399(4) 1_555 1_456 ?
O(107) C(102) 3.1135(1) 1_555 1_456 ?
O(107) C(103) 3.4779(3) 1_555 1_456 ?
O(107) N(74) 3.495(10) 1_555 2_666 ?
O(108) C(83) 3.42(1) 1_555 1_455 ?
O(108) O(120) 3.4914(1) 1_555 1_555 ?
O(110) O(115) 3.2085(1) 1_555 1_555 ?
O(110) O(114) 3.5106(1) 1_555 1_555 ?
O(112) C(72) 3.40(1) 1_555 1_556 ?
O(114) N(84) 3.247(10) 1_555 1_555 ?
O(114) N(47) 3.273(8) 1_555 1_555 ?
O(114) C(48) 3.33(1) 1_555 1_555 ?
O(114) C(45) 3.41(1) 1_555 1_555 ?
O(114) C(83) 3.44(1) 1_555 1_555 ?
O(114) C(78) 3.50(2) 1_555 1_555 ?
O(114) N(49) 3.566(9) 1_555 1_555 ?
O(114) C(44) 3.60(1) 1_555 1_555 ?
O(115) N(84) 2.877(9) 1_555 1_555 ?
O(115) C(85) 3.33(2) 1_555 1_555 ?
O(115) C(59) 3.45(1) 1_555 2_656 ?
O(116) C(65) 3.56(1) 1_555 1_556 ?
O(117) N(64) 2.87(1) 1_555 1_555 ?
O(117) O(120) 3.2787(6) 1_555 1_554 ?
O(117) C(63) 3.30(2) 1_555 1_555 ?
O(117) C(65) 3.56(2) 1_555 1_555 ?
O(118) N(74) 3.00(1) 1_555 2_666 ?
O(118) C(75) 3.20(2) 1_555 2_666 ?
O(118) C(82) 3.45(1) 1_555 1_455 ?
O(119) C(55) 3.24(1) 1_555 1_555 ?
O(119) N(31) 3.273(9) 1_555 2_666 ?
O(119) C(32) 3.28(1) 1_555 2_666 ?
O(119) C(56) 3.31(1) 1_555 1_555 ?
O(119) C(36) 3.39(1) 1_555 2_666 ?
O(119) N(33) 3.499(10) 1_555 2_666 ?
O(119) C(35) 3.52(1) 1_555 2_666 ?
O(119) C(34) 3.54(1) 1_555 2_666 ?
O(121) C(82) 2.99(1) 1_555 1_455 ?
O(121) C(83) 3.24(1) 1_555 1_455 ?
O(122) C(65) 3.17(2) 1_555 1_556 ?
O(123) C(55) 3.26(1) 1_555 1_555 ?
C(101) C(102) 3.53(2) 1_555 2_766 ?
