#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:01:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180408 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/77/7207769.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_7207769
loop_
_publ_author_name
'Shen, Chaojun'
'Sheng, Tianlu'
'Zhu, Qilong'
'Hu, Shengmin'
'Wu, Xintao'
_publ_section_title
;
 Four new cobalt(ii) coordination complexes: thermochromic switchable
 behavior in the process of dehydration and rehydration
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3189
_journal_paper_doi               10.1039/c2ce06478b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C192 H132 Co4 N24 O58 S24'
_chemical_formula_weight         4708.38
_chemical_name_systematic
;
?
;
_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                103.706(3)
_cell_angle_beta                 92.298(3)
_cell_angle_gamma                95.323(4)
_cell_formula_units_Z            1
_cell_length_a                   8.608(2)
_cell_length_b                   19.260(5)
_cell_length_c                   31.701(8)
_cell_measurement_reflns_used    9021
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0023
_cell_volume                     5074(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            39264
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8720
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.4600
_exptl_crystal_size_mid          0.2300
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         21650
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0530P)²+5.7633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                14267
_reflns_number_total             21650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06478b.txt
_cod_data_source_block           a2
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207769
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
Co1 Co -0.39398(7) 0.44938(3) 0.020020(18) 0.03598(15) Uani 1 1 d .
Co2 Co -0.06856(7) 0.33126(3) -0.002419(19) 0.04216(16) Uani 1 1 d .
C1 C -0.5421(6) 0.2020(2) 0.21242(14) 0.0421(10) Uani 1 1 d .
C2 C -0.6859(5) 0.2563(2) 0.26494(13) 0.0390(10) Uani 1 1 d .
C3 C -0.4293(5) 0.2841(2) 0.26983(13) 0.0399(10) Uani 1 1 d .
C4 C -0.3572(6) 0.1623(2) 0.14380(14) 0.0457(11) Uani 1 1 d .
C5 C -0.3620(6) 0.1911(2) 0.10739(15) 0.0466(11) Uani 1 1 d .
H5A H -0.4578 0.1981 0.0952 0.056 Uiso 1 1 calc R
C6 C -0.2263(6) 0.2094(2) 0.08937(15) 0.0461(11) Uani 1 1 d .
C7 C -0.0828(6) 0.1995(3) 0.10725(16) 0.0539(12) Uani 1 1 d .
H7A H 0.0090 0.2116 0.0949 0.065 Uiso 1 1 calc R
C8 C -0.0769(7) 0.1710(3) 0.14408(17) 0.0586(14) Uani 1 1 d .
H8A H 0.0191 0.1646 0.1563 0.070 Uiso 1 1 calc R
C9 C -0.2140(6) 0.1525(3) 0.16224(16) 0.0517(12) Uani 1 1 d .
H9A H -0.2101 0.1337 0.1866 0.062 Uiso 1 1 calc R
C10 C -0.2347(6) 0.2448(2) 0.05180(16) 0.0451(11) Uani 1 1 d .
C11 C -0.8388(5) 0.3328(2) 0.33249(14) 0.0407(10) Uani 1 1 d .
C12 C -0.7823(5) 0.3138(2) 0.36912(14) 0.0449(11) Uani 1 1 d .
H12A H -0.7574 0.2673 0.3673 0.054 Uiso 1 1 calc R
C13 C -0.7629(6) 0.3644(2) 0.40858(15) 0.0466(11) Uani 1 1 d .
C14 C -0.8023(6) 0.4337(3) 0.41145(16) 0.0514(12) Uani 1 1 d .
H14A H -0.7905 0.4675 0.4380 0.062 Uiso 1 1 calc R
C15 C -0.8592(6) 0.4520(3) 0.37467(16) 0.0516(12) Uani 1 1 d .
H15A H -0.8865 0.4982 0.3766 0.062 Uiso 1 1 calc R
C16 C -0.8760(5) 0.4024(2) 0.33522(16) 0.0474(11) Uani 1 1 d .
H16A H -0.9121 0.4153 0.3104 0.057 Uiso 1 1 calc R
C17 C -0.6942(7) 0.3453(3) 0.44741(16) 0.0584(14) Uani 1 1 d .
C18 C -0.2992(5) 0.3717(2) 0.34886(14) 0.0396(10) Uani 1 1 d .
C19 C -0.2277(5) 0.3534(2) 0.38377(14) 0.0441(11) Uani 1 1 d .
H19A H -0.1689 0.3144 0.3793 0.053 Uiso 1 1 calc R
C20 C -0.2444(6) 0.3936(3) 0.42587(14) 0.0492(12) Uani 1 1 d .
C21 C -0.3348(6) 0.4501(3) 0.43223(16) 0.0588(14) Uani 1 1 d .
H21A H -0.3455 0.4771 0.4603 0.071 Uiso 1 1 calc R
C22 C -0.4096(6) 0.4669(3) 0.39719(17) 0.0566(13) Uani 1 1 d .
H22A H -0.4727 0.5043 0.4017 0.068 Uiso 1 1 calc R
C23 C -0.3908(6) 0.4282(2) 0.35549(15) 0.0486(12) Uani 1 1 d .
H23A H -0.4398 0.4400 0.3318 0.058 Uiso 1 1 calc R
C24 C -0.1621(7) 0.3754(3) 0.46321(15) 0.0607(15) Uani 1 1 d .
C31 C 0.3543(5) 0.4476(2) 0.22514(14) 0.0414(10) Uani 1 1 d .
C32 C 0.3028(5) 0.5414(2) 0.27792(14) 0.0379(10) Uani 1 1 d .
C33 C 0.5497(5) 0.5188(3) 0.26724(14) 0.0420(10) Uani 1 1 d .
C34 C 0.0989(5) 0.3813(2) 0.16993(14) 0.0384(10) Uani 1 1 d .
C35 C 0.0590(5) 0.3998(2) 0.13161(14) 0.0376(10) Uani 1 1 d .
H35A H 0.1352 0.4066 0.1126 0.045 Uiso 1 1 calc R
C36 C -0.0975(5) 0.4082(2) 0.12163(12) 0.0343(9) Uani 1 1 d .
C37 C -0.2103(5) 0.3986(2) 0.15070(14) 0.0439(11) Uani 1 1 d .
H37A H -0.3134 0.4062 0.1451 0.053 Uiso 1 1 calc R
C38 C -0.1674(6) 0.3776(3) 0.18792(15) 0.0502(12) Uani 1 1 d .
H38A H -0.2431 0.3697 0.2068 0.060 Uiso 1 1 calc R
C39 C -0.0143(6) 0.3684(3) 0.19746(15) 0.0511(12) Uani 1 1 d .
H39A H 0.0126 0.3535 0.2224 0.061 Uiso 1 1 calc R
C40 C -0.1430(5) 0.4257(2) 0.07935(14) 0.0403(10) Uani 1 1 d .
C41 C 0.2503(5) 0.6598(2) 0.34469(14) 0.0442(11) Uani 1 1 d .
C42 C 0.3356(6) 0.6478(3) 0.37989(15) 0.0490(12) Uani 1 1 d .
H42A H 0.3562 0.6014 0.3803 0.059 Uiso 1 1 calc R
C43 C 0.3901(6) 0.7051(2) 0.41450(15) 0.0499(12) Uani 1 1 d .
C44 C 0.3568(7) 0.7741(3) 0.41435(17) 0.0624(15) Uani 1 1 d .
H44A H 0.3911 0.8124 0.4378 0.075 Uiso 1 1 calc R
C45 C 0.2722(7) 0.7856(3) 0.37897(18) 0.0671(16) Uani 1 1 d .
H45A H 0.2505 0.8319 0.3786 0.080 Uiso 1 1 calc R
C46 C 0.2195(6) 0.7287(3) 0.34419(16) 0.0562(13) Uani 1 1 d .
H46A H 0.1634 0.7369 0.3205 0.067 Uiso 1 1 calc R
C47 C 0.4809(7) 0.6918(3) 0.45262(16) 0.0627(15) Uani 1 1 d .
C48 C 0.7670(5) 0.6134(2) 0.32342(14) 0.0436(11) Uani 1 1 d .
C49 C 0.8343(5) 0.6060(3) 0.36195(14) 0.0439(11) Uani 1 1 d .
H49A H 0.8630 0.5617 0.3643 0.053 Uiso 1 1 calc R
C50 C 0.8593(5) 0.6652(3) 0.39744(15) 0.0455(11) Uani 1 1 d .
C51 C 0.8139(6) 0.7308(3) 0.39441(18) 0.0614(14) Uani 1 1 d .
H51A H 0.8272 0.7698 0.4185 0.074 Uiso 1 1 calc R
C52 C 0.7481(7) 0.7382(3) 0.35511(19) 0.0700(16) Uani 1 1 d .
H52A H 0.7186 0.7824 0.3527 0.084 Uiso 1 1 calc R
C53 C 0.7267(6) 0.6795(3) 0.31957(17) 0.0612(14) Uani 1 1 d .
H53A H 0.6850 0.6847 0.2931 0.073 Uiso 1 1 calc R
C54 C 0.9393(6) 0.6551(3) 0.43757(16) 0.0575(13) Uani 1 1 d .
C61 C -0.5018(5) 0.1974(2) -0.25127(13) 0.0381(10) Uani 1 1 d .
C62 C -0.2565(5) 0.1717(2) -0.25744(13) 0.0380(10) Uani 1 1 d .
C63 C -0.4455(5) 0.1101(2) -0.30662(13) 0.0368(9) Uani 1 1 d .
C64 C -0.5522(5) 0.3148(2) -0.18556(13) 0.0402(10) Uani 1 1 d .
C65 C -0.5962(5) 0.3232(2) -0.14347(13) 0.0375(10) Uani 1 1 d .
H65A H -0.6689 0.2895 -0.1366 0.045 Uiso 1 1 calc R
C66 C -0.5312(5) 0.3824(2) -0.11126(13) 0.0354(9) Uani 1 1 d .
C67 C -0.4216(6) 0.4320(2) -0.12192(15) 0.0468(11) Uani 1 1 d .
H67A H -0.3791 0.4721 -0.1007 0.056 Uiso 1 1 calc R
C68 C -0.3759(7) 0.4221(3) -0.16363(16) 0.0581(14) Uani 1 1 d .
H68A H -0.2999 0.4546 -0.1704 0.070 Uiso 1 1 calc R
C69 C -0.4423(6) 0.3639(3) -0.19573(15) 0.0530(13) Uani 1 1 d .
H69A H -0.4127 0.3580 -0.2242 0.064 Uiso 1 1 calc R
C70 C -0.5775(5) 0.3884(2) -0.06553(13) 0.0396(10) Uani 1 1 d .
C71 C -0.0382(5) 0.2692(2) -0.20149(14) 0.0393(10) Uani 1 1 d .
C72 C -0.0626(5) 0.2720(2) -0.15856(14) 0.0370(9) Uani 1 1 d .
H72A H -0.1003 0.2306 -0.1504 0.044 Uiso 1 1 calc R
C73 C -0.0309(5) 0.3371(2) -0.12712(14) 0.0382(10) Uani 1 1 d .
C74 C 0.0232(6) 0.3984(2) -0.13962(15) 0.0521(13) Uani 1 1 d .
H74A H 0.0460 0.4416 -0.1188 0.063 Uiso 1 1 calc R
C75 C 0.0436(7) 0.3958(3) -0.18281(17) 0.0634(15) Uani 1 1 d .
H75A H 0.0772 0.4377 -0.1910 0.076 Uiso 1 1 calc R
C76 C 0.0149(6) 0.3320(3) -0.21396(16) 0.0517(12) Uani 1 1 d .
H76A H 0.0306 0.3305 -0.2430 0.062 Uiso 1 1 calc R
C77 C -0.0508(5) 0.3398(2) -0.08031(14) 0.0401(10) Uani 1 1 d .
C78 C -0.7002(5) 0.0456(2) -0.36160(14) 0.0407(10) Uani 1 1 d .
C79 C -0.7598(5) 0.0609(2) -0.39866(14) 0.0441(11) Uani 1 1 d .
H79A H -0.6926 0.0722 -0.4189 0.053 Uiso 1 1 calc R
C80 C -0.9208(6) 0.0598(2) -0.40625(15) 0.0475(12) Uani 1 1 d .
C81 C -1.0198(6) 0.0433(3) -0.37585(17) 0.0560(13) Uani 1 1 d .
H81A H -1.1274 0.0424 -0.3807 0.067 Uiso 1 1 calc R
C82 C -0.9591(6) 0.0279(3) -0.33822(16) 0.0553(13) Uani 1 1 d .
H82A H -1.0258 0.0175 -0.3176 0.066 Uiso 1 1 calc R
C83 C -0.7997(6) 0.0281(2) -0.33146(15) 0.0480(11) Uani 1 1 d .
H83A H -0.7590 0.0164 -0.3067 0.058 Uiso 1 1 calc R
C84 C -0.9837(7) 0.0779(3) -0.44651(18) 0.0602(15) Uani 1 1 d .
C91 C -0.6274(5) 0.0771(2) 0.28946(13) 0.0401(10) Uani 1 1 d .
C92 C -0.5530(5) 0.0071(2) 0.22870(13) 0.0389(10) Uani 1 1 d .
C93 C -0.8022(5) 0.0271(2) 0.23411(14) 0.0387(10) Uani 1 1 d .
C94 C -0.3931(6) 0.1411(2) 0.35468(15) 0.0506(13) Uani 1 1 d .
C95 C -0.3455(6) 0.1341(2) 0.39577(15) 0.0515(12) Uani 1 1 d .
H95A H -0.4198 0.1258 0.4150 0.062 Uiso 1 1 calc R
C96 C -0.1858(6) 0.1395(2) 0.40820(16) 0.0525(13) Uani 1 1 d .
C97 C -0.0768(7) 0.1520(3) 0.37939(19) 0.0677(16) Uani 1 1 d .
H97A H 0.0292 0.1559 0.3877 0.081 Uiso 1 1 calc R
C98 C -0.1226(8) 0.1587(3) 0.3385(2) 0.0735(17) Uani 1 1 d .
H98A H -0.0480 0.1660 0.3191 0.088 Uiso 1 1 calc R
C99 C -0.2809(7) 0.1545(3) 0.32632(17) 0.0609(15) Uani 1 1 d .
H99A H -0.3121 0.1607 0.2991 0.073 Uiso 1 1 calc R
C100 C -0.1341(8) 0.1279(3) 0.45070(18) 0.0621(15) Uani 1 1 d .
C101 C -0.4646(5) -0.0675(2) 0.14806(15) 0.0444(11) Uani 1 1 d .
C102 C -0.4009(5) -0.0380(2) 0.11587(15) 0.0450(11) Uani 1 1 d .
H10A H -0.3323 0.0038 0.1236 0.054 Uiso 1 1 calc R
C103 C -0.4383(6) -0.0702(3) 0.07231(15) 0.0488(12) Uani 1 1 d .
C104 C -0.5441(7) -0.1310(3) 0.06086(18) 0.0662(16) Uani 1 1 d .
H10B H -0.5700 -0.1528 0.0317 0.079 Uiso 1 1 calc R
C105 C -0.6115(7) -0.1595(3) 0.0926(2) 0.081(2) Uani 1 1 d .
H10C H -0.6845 -0.1998 0.0847 0.097 Uiso 1 1 calc R
C106 C -0.5713(6) -0.1285(3) 0.13624(18) 0.0653(15) Uani 1 1 d .
H10D H -0.6157 -0.1485 0.1575 0.078 Uiso 1 1 calc R
C107 C -0.3613(7) -0.0412(3) 0.03799(17) 0.0581(14) Uani 1 1 d .
C108 C -0.9975(5) -0.0370(3) 0.16098(15) 0.0479(12) Uani 1 1 d .
C109 C -0.9247(6) -0.0113(3) 0.12875(15) 0.0522(12) Uani 1 1 d .
H10E H -0.8686 0.0340 0.1354 0.063 Uiso 1 1 calc R
C110 C -0.9357(6) -0.0532(3) 0.08645(16) 0.0547(13) Uani 1 1 d .
C111 C -1.0222(7) -0.1204(3) 0.07643(18) 0.0615(15) Uani 1 1 d .
H11A H -1.0312 -0.1482 0.0479 0.074 Uiso 1 1 calc R
C112 C -1.0935(6) -0.1456(3) 0.10813(19) 0.0601(14) Uani 1 1 d .
H11B H -1.1503 -0.1908 0.1013 0.072 Uiso 1 1 calc R
C113 C -1.0822(6) -0.1047(3) 0.15027(17) 0.0528(12) Uani 1 1 d .
H11C H -1.1314 -0.1223 0.1718 0.063 Uiso 1 1 calc R
C114 C -0.8550(7) -0.0270(3) 0.05178(18) 0.0665(16) Uani 1 1 d .
N1 N -0.6843(4) 0.20670(19) 0.22729(11) 0.0428(9) Uani 1 1 d .
N2 N -0.5626(4) 0.29665(19) 0.28780(11) 0.0387(8) Uani 1 1 d .
N3 N -0.4091(4) 0.2393(2) 0.23174(11) 0.0444(9) Uani 1 1 d .
N4 N 0.2446(4) 0.4854(2) 0.24505(12) 0.0444(9) Uani 1 1 d .
N5 N 0.4525(4) 0.5609(2) 0.29047(11) 0.0416(9) Uani 1 1 d .
N6 N 0.5076(4) 0.4604(2) 0.23507(12) 0.0461(9) Uani 1 1 d .
N7 N -0.3549(4) 0.21242(18) -0.23443(11) 0.0388(8) Uani 1 1 d .
N8 N -0.2934(4) 0.11829(18) -0.29325(11) 0.0410(9) Uani 1 1 d .
N9 N -0.5543(4) 0.14887(19) -0.28764(11) 0.0394(8) Uani 1 1 d .
N10 N -0.5106(4) 0.04717(19) 0.26902(11) 0.0415(9) Uani 1 1 d .
N11 N -0.6963(4) -0.00564(19) 0.20931(11) 0.0391(8) Uani 1 1 d .
N12 N -0.7770(4) 0.0693(2) 0.27430(12) 0.0430(9) Uani 1 1 d .
O1 O -0.1134(4) 0.25617(18) 0.03332(11) 0.0532(8) Uani 1 1 d .
O1W O -0.3252(3) 0.34409(15) -0.00762(9) 0.0413(7) Uani 1 1 d .
O2 O -0.3667(4) 0.26359(19) 0.04197(12) 0.0587(9) Uani 1 1 d .
O2W O -0.5841(4) 0.40734(19) 0.04998(11) 0.0630(10) Uani 1 1 d .
O3 O -0.6588(6) 0.2826(2) 0.44450(12) 0.0873(14) Uani 1 1 d .
O3W O -0.2076(3) 0.50070(16) -0.00698(10) 0.0460(7) Uani 1 1 d .
O4 O -0.6718(5) 0.3945(2) 0.48236(12) 0.0831(13) Uani 1 1 d .
H4A H -0.6215 0.3803 0.5005 0.125 Uiso 1 1 calc R
O4W O 0.1619(4) 0.3113(2) 0.00124(12) 0.0641(10) Uani 1 1 d .
O5W O 0.2749(13) 0.2130(5) 0.0365(3) 0.145(4) Uani 0.70 1 d P
O5 O -0.0916(5) 0.3212(2) 0.45872(11) 0.0733(12) Uani 1 1 d .
O6 O -0.1671(7) 0.4208(3) 0.49986(13) 0.122(2) Uani 1 1 d .
H6A H -0.1088 0.4107 0.5181 0.183 Uiso 1 1 calc R
O6W O 0.344(3) 0.2793(13) 0.0679(8) 0.140(7) Uani 0.30 1 d PU
O7 O -0.2744(4) 0.44918(16) 0.07663(9) 0.0459(8) Uani 1 1 d .
O8 O -0.0489(4) 0.41544(16) 0.04935(10) 0.0449(7) Uani 1 1 d .
O9 O 0.5149(5) 0.6289(2) 0.45104(12) 0.0815(13) Uani 1 1 d .
O10 O 0.5193(6) 0.7438(2) 0.48465(13) 0.1000(17) Uani 1 1 d .
H10F H 0.5606 0.7294 0.5043 0.150 Uiso 1 1 calc R
O11 O 0.9950(6) 0.5980(2) 0.43714(12) 0.0894(15) Uani 1 1 d .
O12 O 0.9473(6) 0.7075(2) 0.47160(12) 0.0868(14) Uani 1 1 d .
H12B H 0.9919 0.6963 0.4920 0.130 Uiso 1 1 calc R
O13 O -0.5276(3) 0.44656(15) -0.03694(9) 0.0391(7) Uani 1 1 d .
O14 O -0.6532(5) 0.3356(2) -0.05756(11) 0.0695(11) Uani 1 1 d .
O15 O -0.1013(4) 0.28410(16) -0.06877(10) 0.0496(8) Uani 1 1 d .
O16 O -0.0141(4) 0.39854(16) -0.05111(9) 0.0473(8) Uani 1 1 d .
O17 O -0.8862(5) 0.0949(3) -0.47190(14) 0.0829(13) Uani 1 1 d .
O18 O -1.1305(5) 0.0765(2) -0.45226(13) 0.0816(13) Uani 1 1 d .
H18A H -1.1514 0.0882 -0.4749 0.122 Uiso 1 1 calc R
O19 O -0.2329(5) 0.1120(3) 0.47589(13) 0.0814(12) Uani 1 1 d .
O20 O 0.0125(5) 0.1324(3) 0.45923(13) 0.0892(14) Uani 1 1 d .
H20A H 0.0295 0.1192 0.4816 0.134 Uiso 1 1 calc R
O21 O -0.3807(6) -0.0746(2) -0.00091(12) 0.0881(14) Uani 1 1 d .
O22 O -0.2725(5) 0.0187(2) 0.05078(12) 0.0788(12) Uani 1 1 d .
H22B H -0.2319 0.0291 0.0298 0.118 Uiso 1 1 calc R
O23 O -0.8708(6) -0.0620(2) 0.01324(12) 0.0876(14) Uani 1 1 d .
O24 O -0.7671(6) 0.0333(2) 0.06401(13) 0.0879(14) Uani 1 1 d .
H24A H -0.7254 0.0427 0.0429 0.132 Uiso 1 1 calc R
S1 S -0.54020(16) 0.13758(7) 0.16298(4) 0.0543(3) Uani 1 1 d .
S2 S -0.87490(13) 0.26725(7) 0.28209(4) 0.0457(3) Uani 1 1 d .
S3 S -0.25023(14) 0.32725(7) 0.29598(4) 0.0482(3) Uani 1 1 d .
S4 S 0.29950(14) 0.37232(7) 0.18164(4) 0.0514(3) Uani 1 1 d .
S5 S 0.15444(14) 0.58850(7) 0.30304(4) 0.0494(3) Uani 1 1 d .
S6 S 0.75171(13) 0.53810(7) 0.27797(4) 0.0511(3) Uani 1 1 d .
S7 S -0.65235(14) 0.24222(7) -0.22530(4) 0.0493(3) Uani 1 1 d .
S8 S -0.05530(14) 0.18631(7) -0.24194(4) 0.0494(3) Uani 1 1 d .
S9 S -0.49399(14) 0.04362(6) -0.35460(4) 0.0456(3) Uani 1 1 d .
S10 S -0.59639(17) 0.13607(7) 0.34148(4) 0.0587(4) Uani 1 1 d .
S11 S -0.39427(13) -0.03062(7) 0.20263(4) 0.0519(3) Uani 1 1 d .
S12 S -0.99808(14) 0.01715(8) 0.21475(4) 0.0557(3) Uani 1 1 d .
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'
Co Co 0.3494 0.9721 '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
O7 Co1 O13 176.78(13) . .
O7 Co1 O2W 83.01(14) . .
O13 Co1 O2W 93.79(13) . .
O7 Co1 O3W 96.43(12) . .
O13 Co1 O3W 86.79(12) . .
O2W Co1 O3W 174.94(13) . .
O7 Co1 O13 100.07(11) . 2_465
O13 Co1 O13 80.29(11) . 2_465
O2W Co1 O13 90.54(13) . 2_465
O3W Co1 O13 84.60(12) . 2_465
O7 Co1 O1W 88.77(11) . .
O13 Co1 O1W 91.00(11) . .
O2W Co1 O1W 92.69(13) . .
O3W Co1 O1W 92.33(12) . .
O13 Co1 O1W 170.90(11) 2_465 .
O8 Co2 O1 94.52(13) . .
O8 Co2 O4W 95.77(14) . .
O1 Co2 O4W 86.92(14) . .
O8 Co2 O15 153.20(13) . .
O1 Co2 O15 110.91(13) . .
O4W Co2 O15 93.95(14) . .
O8 Co2 O1W 87.48(12) . .
O1 Co2 O1W 90.06(12) . .
O4W Co2 O1W 175.72(13) . .
O15 Co2 O1W 84.29(12) . .
O8 Co2 O16 94.72(12) . .
O1 Co2 O16 170.57(12) . .
O4W Co2 O16 90.28(13) . .
O15 Co2 O16 60.28(11) . .
O1W Co2 O16 92.23(11) . .
N1 C1 N3 126.6(4) . .
N1 C1 S1 113.1(3) . .
N3 C1 S1 120.3(3) . .
N2 C2 N1 126.6(4) . .
N2 C2 S2 120.5(3) . .
N1 C2 S2 112.9(3) . .
N2 C3 N3 127.3(4) . .
N2 C3 S3 121.1(3) . .
N3 C3 S3 111.6(3) . .
C9 C4 C5 119.8(5) . .
C9 C4 S1 123.7(4) . .
C5 C4 S1 116.5(4) . .
C6 C5 C4 120.5(5) . .
C6 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
C5 C6 C7 120.3(5) . .
C5 C6 C10 119.2(4) . .
C7 C6 C10 120.4(5) . .
C6 C7 C8 119.6(5) . .
C6 C7 H7A 120.2 . .
C8 C7 H7A 120.2 . .
C9 C8 C7 120.1(5) . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C8 C9 C4 119.8(5) . .
C8 C9 H9A 120.1 . .
C4 C9 H9A 120.1 . .
O1 C10 O2 124.0(5) . .
O1 C10 C6 119.0(4) . .
O2 C10 C6 117.0(4) . .
C12 C11 C16 120.1(4) . .
C12 C11 S2 120.4(3) . .
C16 C11 S2 119.4(3) . .
C11 C12 C13 119.8(4) . .
C11 C12 H12A 120.1 . .
C13 C12 H12A 120.1 . .
C12 C13 C14 120.1(4) . .
C12 C13 C17 119.9(4) . .
C14 C13 C17 120.0(4) . .
C15 C14 C13 119.6(4) . .
C15 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
C16 C15 C14 120.5(4) . .
C16 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
C15 C16 C11 119.9(4) . .
C15 C16 H16A 120.1 . .
C11 C16 H16A 120.1 . .
O3 C17 O4 123.0(5) . .
O3 C17 C13 119.5(4) . .
O4 C17 C13 117.5(4) . .
C19 C18 C23 120.3(4) . .
C19 C18 S3 117.3(3) . .
C23 C18 S3 122.0(3) . .
C18 C19 C20 119.5(4) . .
C18 C19 H19A 120.2 . .
C20 C19 H19A 120.2 . .
C21 C20 C19 119.8(4) . .
C21 C20 C24 120.9(4) . .
C19 C20 C24 119.3(4) . .
C20 C21 C22 120.3(4) . .
C20 C21 H21A 119.8 . .
C22 C21 H21A 119.8 . .
C23 C22 C21 120.0(5) . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C22 C23 C18 120.0(4) . .
C22 C23 H23A 120.0 . .
C18 C23 H23A 120.0 . .
O5 C24 O6 123.2(5) . .
O5 C24 C20 122.0(4) . .
O6 C24 C20 114.8(5) . .
N6 C31 N4 126.2(4) . .
N6 C31 S4 114.2(3) . .
N4 C31 S4 119.7(3) . .
N5 C32 N4 126.3(4) . .
N5 C32 S5 122.1(3) . .
N4 C32 S5 111.5(3) . .
N6 C33 N5 125.9(4) . .
N6 C33 S6 113.9(3) . .
N5 C33 S6 120.2(3) . .
C39 C34 C35 120.6(4) . .
C39 C34 S4 121.4(3) . .
C35 C34 S4 118.0(4) . .
C34 C35 C36 119.5(4) . .
C34 C35 H35A 120.2 . .
C36 C35 H35A 120.2 . .
C37 C36 C35 119.5(4) . .
C37 C36 C40 120.5(4) . .
C35 C36 C40 119.9(4) . .
C38 C37 C36 119.4(4) . .
C38 C37 H37A 120.3 . .
C36 C37 H37A 120.3 . .
C39 C38 C37 121.1(5) . .
C39 C38 H38A 119.5 . .
C37 C38 H38A 119.5 . .
C38 C39 C34 119.7(4) . .
C38 C39 H39A 120.1 . .
C34 C39 H39A 120.1 . .
O7 C40 O8 125.1(4) . .
O7 C40 C36 116.6(4) . .
O8 C40 C36 118.3(4) . .
C46 C41 C42 119.9(4) . .
C46 C41 S5 117.1(4) . .
C42 C41 S5 122.4(4) . .
C41 C42 C43 120.0(4) . .
C41 C42 H42A 120.0 . .
C43 C42 H42A 120.0 . .
C44 C43 C42 120.2(4) . .
C44 C43 C47 120.1(4) . .
C42 C43 C47 119.8(4) . .
C45 C44 C43 119.4(5) . .
C45 C44 H44A 120.3 . .
C43 C44 H44A 120.3 . .
C46 C45 C44 120.5(5) . .
C46 C45 H45A 119.7 . .
C44 C45 H45A 119.7 . .
C41 C46 C45 120.0(5) . .
C41 C46 H46A 120.0 . .
C45 C46 H46A 120.0 . .
O10 C47 O9 123.1(5) . .
O10 C47 C43 118.3(5) . .
O9 C47 C43 118.6(4) . .
C49 C48 C53 120.2(4) . .
C49 C48 S6 118.0(4) . .
C53 C48 S6 121.5(4) . .
C48 C49 C50 119.8(4) . .
C48 C49 H49A 120.1 . .
C50 C49 H49A 120.1 . .
C51 C50 C49 120.4(4) . .
C51 C50 C54 122.1(4) . .
C49 C50 C54 117.5(4) . .
C50 C51 C52 119.5(5) . .
C50 C51 H51A 120.2 . .
C52 C51 H51A 120.2 . .
C53 C52 C51 119.9(5) . .
C53 C52 H52A 120.1 . .
C51 C52 H52A 120.1 . .
C48 C53 C52 120.1(5) . .
C48 C53 H53A 119.9 . .
C52 C53 H53A 119.9 . .
O11 C54 O12 123.0(5) . .
O11 C54 C50 119.9(4) . .
O12 C54 C50 117.1(5) . .
N7 C61 N9 127.1(4) . .
N7 C61 S7 120.9(3) . .
N9 C61 S7 112.0(3) . .
N7 C62 N8 126.6(4) . .
N7 C62 S8 119.9(3) . .
N8 C62 S8 113.5(3) . .
N9 C63 N8 125.9(4) . .
N9 C63 S9 120.0(3) . .
N8 C63 S9 114.1(3) . .
C69 C64 C65 120.3(4) . .
C69 C64 S7 122.8(3) . .
C65 C64 S7 116.7(4) . .
C64 C65 C66 119.7(4) . .
C64 C65 H65A 120.1 . .
C66 C65 H65A 120.1 . .
C67 C66 C65 119.5(4) . .
C67 C66 C70 122.2(4) . .
C65 C66 C70 118.3(4) . .
C68 C67 C66 120.2(4) . .
C68 C67 H67A 119.9 . .
C66 C67 H67A 119.9 . .
C67 C68 C69 120.3(5) . .
C67 C68 H68A 119.9 . .
C69 C68 H68A 119.9 . .
C64 C69 C68 119.9(4) . .
C64 C69 H69A 120.0 . .
C68 C69 H69A 120.0 . .
O14 C70 O13 124.8(4) . .
O14 C70 C66 117.7(4) . .
O13 C70 C66 117.4(4) . .
C72 C71 C76 119.9(4) . .
C72 C71 S8 122.1(3) . .
C76 C71 S8 117.8(3) . .
C71 C72 C73 120.1(4) . .
C71 C72 H72A 119.9 . .
C73 C72 H72A 119.9 . .
C74 C73 C72 119.6(4) . .
C74 C73 C77 120.1(4) . .
C72 C73 C77 120.3(4) . .
C75 C74 C73 120.2(4) . .
C75 C74 H74A 119.9 . .
C73 C74 H74A 119.9 . .
C76 C75 C74 120.8(5) . .
C76 C75 H75A 119.6 . .
C74 C75 H75A 119.6 . .
C75 C76 C71 119.4(5) . .
C75 C76 H76A 120.3 . .
C71 C76 H76A 120.3 . .
O15 C77 O16 119.1(4) . .
O15 C77 C73 120.4(4) . .
O16 C77 C73 120.5(4) . .
C79 C78 C83 120.2(4) . .
C79 C78 S9 118.6(4) . .
C83 C78 S9 121.1(3) . .
C78 C79 C80 120.4(5) . .
C78 C79 H79A 119.8 . .
C80 C79 H79A 119.8 . .
C81 C80 C79 119.3(4) . .
C81 C80 C84 121.0(5) . .
C79 C80 C84 119.7(5) . .
C80 C81 C82 120.2(5) . .
C80 C81 H81A 119.9 . .
C82 C81 H81A 119.9 . .
C83 C82 C81 119.8(5) . .
C83 C82 H82A 120.1 . .
C81 C82 H82A 120.1 . .
C82 C83 C78 120.0(4) . .
C82 C83 H83A 120.0 . .
C78 C83 H83A 120.0 . .
O17 C84 O18 124.7(5) . .
O17 C84 C80 117.4(5) . .
O18 C84 C80 117.9(6) . .
N10 C91 N12 126.6(4) . .
N10 C91 S10 121.2(3) . .
N12 C91 S10 112.2(3) . .
N11 C92 N10 126.8(4) . .
N11 C92 S11 121.3(3) . .
N10 C92 S11 111.9(3) . .
N11 C93 N12 126.9(4) . .
N11 C93 S12 120.3(3) . .
N12 C93 S12 112.8(3) . .
C95 C94 C99 119.5(5) . .
C95 C94 S10 117.9(4) . .
C99 C94 S10 122.6(4) . .
C94 C95 C96 120.1(5) . .
C94 C95 H95A 120.0 . .
C96 C95 H95A 120.0 . .
C97 C96 C95 119.4(5) . .
C97 C96 C100 119.9(5) . .
C95 C96 C100 120.5(5) . .
C98 C97 C96 120.9(6) . .
C98 C97 H97A 119.5 . .
C96 C97 H97A 119.5 . .
C97 C98 C99 119.7(6) . .
C97 C98 H98A 120.1 . .
C99 C98 H98A 120.1 . .
C98 C99 C94 120.3(5) . .
C98 C99 H99A 119.9 . .
C94 C99 H99A 119.9 . .
O19 C100 O20 123.1(5) . .
O19 C100 C96 120.2(5) . .
O20 C100 C96 116.7(6) . .
C102 C101 C106 119.3(4) . .
C102 C101 S11 118.6(3) . .
C106 C101 S11 121.9(4) . .
C103 C102 C101 120.8(4) . .
C103 C102 H10A 119.6 . .
C101 C102 H10A 119.6 . .
C104 C103 C102 119.5(5) . .
C104 C103 C107 120.0(4) . .
C102 C103 C107 120.4(4) . .
C105 C104 C103 120.1(5) . .
C105 C104 H10B 119.9 . .
C103 C104 H10B 119.9 . .
C104 C105 C106 120.5(5) . .
C104 C105 H10C 119.7 . .
C106 C105 H10C 119.7 . .
C105 C106 C101 119.7(5) . .
C105 C106 H10D 120.1 . .
C101 C106 H10D 120.1 . .
O21 C107 O22 122.7(5) . .
O21 C107 C103 120.5(5) . .
O22 C107 C103 116.8(4) . .
C109 C108 C113 119.3(5) . .
C109 C108 S12 121.3(4) . .
C113 C108 S12 119.2(4) . .
C108 C109 C110 119.8(5) . .
C108 C109 H10E 120.1 . .
C110 C109 H10E 120.1 . .
C109 C110 C111 119.9(5) . .
C109 C110 C114 120.3(5) . .
C111 C110 C114 119.8(5) . .
C112 C111 C110 120.2(5) . .
C112 C111 H11A 119.9 . .
C110 C111 H11A 119.9 . .
C111 C112 C113 120.3(5) . .
C111 C112 H11B 119.8 . .
C113 C112 H11B 119.8 . .
C112 C113 C108 120.5(5) . .
C112 C113 H11C 119.8 . .
C108 C113 H11C 119.8 . .
O23 C114 O24 122.4(6) . .
O23 C114 C110 121.2(5) . .
O24 C114 C110 116.4(5) . .
C1 N1 C2 113.1(4) . .
C3 N2 C2 113.3(4) . .
C3 N3 C1 113.0(4) . .
C31 N4 C32 113.5(4) . .
C32 N5 C33 113.8(4) . .
C31 N6 C33 114.2(4) . .
C62 N7 C61 113.0(3) . .
C62 N8 C63 113.5(4) . .
C63 N9 C61 113.8(3) . .
C91 N10 C92 113.5(4) . .
C92 N11 C93 113.0(4) . .
C93 N12 C91 113.3(4) . .
C10 O1 Co2 127.3(3) . .
Co1 O1W Co2 116.91(12) . .
C17 O4 H4A 109.5 . .
C24 O6 H6A 109.5 . .
C40 O7 Co1 124.9(3) . .
C40 O8 Co2 125.4(3) . .
C47 O10 H10F 109.5 . .
C54 O12 H12B 109.5 . .
C70 O13 Co1 124.0(3) . .
C70 O13 Co1 133.1(3) . 2_465
Co1 O13 Co1 99.71(11) . 2_465
C77 O15 Co2 95.0(3) . .
C77 O16 Co2 85.5(3) . .
C84 O18 H18A 109.5 . .
C100 O20 H20A 109.5 . .
C107 O22 H22B 109.5 . .
C114 O24 H24A 109.5 . .
C1 S1 C4 102.3(2) . .
C2 S2 C11 102.4(2) . .
C3 S3 C18 104.3(2) . .
C31 S4 C34 102.4(2) . .
C32 S5 C41 105.6(2) . .
C33 S6 C48 102.6(2) . .
C61 S7 C64 103.7(2) . .
C62 S8 C71 103.11(19) . .
C63 S9 C78 102.1(2) . .
C91 S10 C94 105.0(2) . .
C92 S11 C101 105.1(2) . .
C93 S12 C108 103.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O7 2.034(3) .
Co1 O13 2.089(3) .
Co1 O2W 2.116(4) .
Co1 O3W 2.121(3) .
Co1 O13 2.128(3) 2_465
Co1 O1W 2.157(3) .
Co2 O8 2.004(3) .
Co2 O1 2.057(3) .
Co2 O4W 2.059(3) .
Co2 O15 2.080(3) .
Co2 O1W 2.249(3) .
Co2 O16 2.275(3) .
C1 N1 1.332(6) .
C1 N3 1.336(6) .
C1 S1 1.756(4) .
C2 N2 1.332(5) .
C2 N1 1.342(5) .
C2 S2 1.751(5) .
C3 N2 1.319(5) .
C3 N3 1.335(5) .
C3 S3 1.757(4) .
C4 C9 1.391(7) .
C4 C5 1.395(6) .
C4 S1 1.775(5) .
C5 C6 1.374(7) .
C5 H5A 0.9300 .
C6 C7 1.387(7) .
C6 C10 1.508(6) .
C7 C8 1.404(7) .
C7 H7A 0.9300 .
C8 C9 1.387(7) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 O1 1.245(5) .
C10 O2 1.273(6) .
C11 C12 1.381(6) .
C11 C16 1.390(6) .
C11 S2 1.781(4) .
C12 C13 1.384(6) .
C12 H12A 0.9300 .
C13 C14 1.391(6) .
C13 C17 1.482(6) .
C14 C15 1.380(7) .
C14 H14A 0.9300 .
C15 C16 1.375(6) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 O3 1.257(6) .
C17 O4 1.270(6) .
C18 C19 1.378(6) .
C18 C23 1.383(6) .
C18 S3 1.779(4) .
C19 C20 1.396(6) .
C19 H19A 0.9300 .
C20 C21 1.377(7) .
C20 C24 1.484(7) .
C21 C22 1.380(7) .
C21 H21A 0.9300 .
C22 C23 1.379(6) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 O5 1.236(6) .
C24 O6 1.283(6) .
C31 N6 1.331(5) .
C31 N4 1.333(6) .
C31 S4 1.760(4) .
C32 N5 1.326(5) .
C32 N4 1.352(5) .
C32 S5 1.744(4) .
C33 N6 1.336(5) .
C33 N5 1.340(5) .
C33 S6 1.746(4) .
C34 C39 1.378(7) .
C34 C35 1.384(6) .
C34 S4 1.784(4) .
C35 C36 1.404(6) .
C35 H35A 0.9300 .
C36 C37 1.395(6) .
C36 C40 1.503(6) .
C37 C38 1.382(6) .
C37 H37A 0.9300 .
C38 C39 1.377(6) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C40 O7 1.264(5) .
C40 O8 1.266(5) .
C41 C46 1.382(6) .
C41 C42 1.387(6) .
C41 S5 1.776(4) .
C42 C43 1.390(6) .
C42 H42A 0.9300 .
C43 C44 1.386(6) .
C43 C47 1.498(7) .
C44 C45 1.385(7) .
C44 H44A 0.9300 .
C45 C46 1.384(7) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 O10 1.255(6) .
C47 O9 1.262(6) .
C48 C49 1.374(6) .
C48 C53 1.382(7) .
C48 S6 1.776(5) .
C49 C50 1.393(6) .
C49 H49A 0.9300 .
C50 C51 1.380(7) .
C50 C54 1.484(7) .
C51 C52 1.391(7) .
C51 H51A 0.9300 .
C52 C53 1.386(7) .
C52 H52A 0.9300 .
C53 H53A 0.9300 .
C54 O11 1.236(6) .
C54 O12 1.286(6) .
C61 N7 1.331(5) .
C61 N9 1.333(5) .
C61 S7 1.749(4) .
C62 N7 1.330(5) .
C62 N8 1.343(5) .
C62 S8 1.760(4) .
C63 N9 1.326(5) .
C63 N8 1.343(5) .
C63 S9 1.748(4) .
C64 C69 1.377(7) .
C64 C65 1.378(6) .
C64 S7 1.772(4) .
C65 C66 1.393(5) .
C65 H65A 0.9300 .
C66 C67 1.388(6) .
C66 C70 1.500(6) .
C67 C68 1.369(6) .
C67 H67A 0.9300 .
C68 C69 1.382(6) .
C68 H68A 0.9300 .
C69 H69A 0.9300 .
C70 O14 1.238(5) .
C70 O13 1.288(5) .
C71 C72 1.375(6) .
C71 C76 1.403(6) .
C71 S8 1.784(4) .
C72 C73 1.401(5) .
C72 H72A 0.9300 .
C73 C74 1.380(6) .
C73 C77 1.490(6) .
C74 C75 1.377(7) .
C74 H74A 0.9300 .
C75 C76 1.377(7) .
C75 H75A 0.9300 .
C76 H76A 0.9300 .
C77 O15 1.259(5) .
C77 O16 1.285(5) .
C78 C79 1.369(6) .
C78 C83 1.388(7) .
C78 S9 1.785(5) .
C79 C80 1.394(6) .
C79 H79A 0.9300 .
C80 C81 1.385(7) .
C80 C84 1.495(7) .
C81 C82 1.389(7) .
C81 H81A 0.9300 .
C82 C83 1.380(7) .
C82 H82A 0.9300 .
C83 H83A 0.9300 .
C84 O17 1.260(7) .
C84 O18 1.266(6) .
C91 N10 1.321(5) .
C91 N12 1.339(5) .
C91 S10 1.761(4) .
C92 N11 1.330(5) .
C92 N10 1.344(5) .
C92 S11 1.752(4) .
C93 N11 1.333(5) .
C93 N12 1.336(5) .
C93 S12 1.748(4) .
C94 C95 1.390(6) .
C94 C99 1.393(8) .
C94 S10 1.771(5) .
C95 C96 1.402(7) .
C95 H95A 0.9300 .
C96 C97 1.380(8) .
C96 C100 1.475(7) .
C97 C98 1.380(8) .
C97 H97A 0.9300 .
C98 C99 1.391(8) .
C98 H98A 0.9300 .
C99 H99A 0.9300 .
C100 O19 1.256(7) .
C100 O20 1.270(7) .
C101 C102 1.388(7) .
C101 C106 1.389(7) .
C101 S11 1.766(4) .
C102 C103 1.384(6) .
C102 H10A 0.9300 .
C103 C104 1.381(7) .
C103 C107 1.488(7) .
C104 C105 1.378(8) .
C104 H10B 0.9300 .
C105 C106 1.386(7) .
C105 H10C 0.9300 .
C106 H10D 0.9300 .
C107 O21 1.245(6) .
C107 O22 1.292(6) .
C108 C109 1.385(7) .
C108 C113 1.392(7) .
C108 S12 1.776(5) .
C109 C110 1.386(6) .
C109 H10E 0.9300 .
C110 C111 1.392(7) .
C110 C114 1.485(8) .
C111 C112 1.359(8) .
C111 H11A 0.9300 .
C112 C113 1.375(7) .
C112 H11B 0.9300 .
C113 H11C 0.9300 .
C114 O23 1.243(6) .
C114 O24 1.292(6) .
O4 H4A 0.8200 .
O5W O6W 1.48(2) .
O6 H6A 0.8200 .
O10 H10F 0.8200 .
O12 H12B 0.8200 .
O13 Co1 2.128(3) 2_465
O18 H18A 0.8200 .
O20 H20A 0.8200 .
O22 H22B 0.8200 .
O24 H24A 0.8200 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O9 0.82 1.81 2.612(5) 165.6 2_566
O10 H10F O3 0.82 1.87 2.680(5) 167.6 2_566
O6 H6A O11 0.82 1.74 2.553(5) 170.3 2_666
O12 H12B O5 0.82 1.87 2.686(5) 175.0 2_666
O18 H18A O19 0.82 1.86 2.668(5) 170.6 1_454
O20 H20A O17 0.82 1.80 2.600(6) 166.6 1_656
O22 H22B O23 0.82 1.86 2.673(6) 173.4 2_455
O24 H24A O21 0.82 1.84 2.651(6) 172.3 2_455
