#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/94/4319417.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_4319417
loop_
_publ_author_name
'Rodolphe Clérac'
'F. Albert Cotton'
'Stephen P. Jeffery'
'Carlos A. Murillo'
'Xiaoping Wang'
_publ_section_title
;
 Compounds with Symmetrical Tricobalt Chains Wrapped by Dipyridylamide
 Ligands and Cyanide or Isothiocyanate Ions as Terminal Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1265
_journal_page_last               1270
_journal_paper_doi               10.1021/ic001069a
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesis
_chemical_formula_structural     Co3(dpa)4(SCN)2.1.5CH2Cl2
_chemical_formula_sum            'C43.5 H35 Cl3 Co3 N14 S2'
_chemical_formula_weight         1101.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.782(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9200(10)
_cell_length_b                   17.6210(10)
_cell_length_c                   16.2104(9)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     4627.2(5)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask 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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27597
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.107
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8120
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0454P)²+8.3527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1163
_refine_ls_wR_factor_obs         0.1075
_reflns_number_observed          7048
_reflns_number_total             8124
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001069a_3.cif
_cod_data_source_block           5.1.5CH2Cl2
_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 'calc
w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+8.3527P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0454P)^2^+8.3527P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C43.50 H35 Cl3 Co3 N14 S2'
_cod_database_code               4319417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co -0.26657(3) -0.09248(2) 0.25054(3) 0.02162(12) Uani 1 d . .
Co2 Co -0.25219(2) 0.03812(2) 0.24205(3) 0.02004(12) Uani 1 d . .
Co3 Co -0.23947(3) 0.16821(2) 0.23481(3) 0.02153(12) Uani 1 d . .
S1 S -0.34040(8) -0.35381(6) 0.20992(8) 0.0535(3) Uani 1 d . .
S2 S -0.23387(9) 0.43946(6) 0.24968(13) 0.0829(6) Uani 1 d . .
N1 N -0.3853(2) -0.07184(14) 0.2388(2) 0.0235(6) Uani 1 d . .
N2 N -0.3481(2) 0.05210(14) 0.2783(2) 0.0223(6) Uani 1 d . .
N3 N -0.3019(2) 0.17296(14) 0.3200(2) 0.0229(6) Uani 1 d . .
N4 N -0.2891(2) -0.09056(14) 0.1232(2) 0.0247(6) Uani 1 d . .
N5 N -0.3186(2) 0.03671(14) 0.1258(2) 0.0231(6) Uani 1 d . .
N6 N -0.3458(2) 0.16225(14) 0.1438(2) 0.0223(6) Uani 1 d . .
N7 N -0.1475(2) -0.09634(15) 0.2616(2) 0.0263(6) Uani 1 d . .
N8 N -0.1572(2) 0.02438(15) 0.2046(2) 0.0251(6) Uani 1 d . .
N9 N -0.1772(2) 0.1460(2) 0.1506(2) 0.0259(6) Uani 1 d . .
N10 N -0.2406(2) -0.07574(15) 0.3766(2) 0.0259(6) Uani 1 d . .
N11 N -0.1860(2) 0.04089(14) 0.3589(2) 0.0245(6) Uani 1 d . .
N12 N -0.1367(2) 0.15607(15) 0.3280(2) 0.0251(6) Uani 1 d . .
N13 N -0.2794(2) -0.2084(2) 0.2555(2) 0.0322(7) Uani 1 d . .
N14 N -0.2299(2) 0.2833(2) 0.2267(2) 0.0346(7) Uani 1 d . .
C1 C -0.4435(2) -0.1266(2) 0.2141(2) 0.0308(8) Uani 1 d . .
H1A H -0.4271(2) -0.1751(2) 0.2012(2) 0.037 Uiso 1 calc R .
C2 C -0.5254(2) -0.1146(2) 0.2070(3) 0.0380(9) Uani 1 d . .
H2A H -0.5637(2) -0.1547(2) 0.1922(3) 0.046 Uiso 1 calc R .
C3 C -0.5506(2) -0.0421(2) 0.2220(2) 0.0358(8) Uani 1 d . .
H3A H -0.6065(2) -0.0322(2) 0.2164(2) 0.043 Uiso 1 calc R .
C4 C -0.4935(2) 0.0146(2) 0.2450(2) 0.0302(7) Uani 1 d . .
H4A H -0.5102(2) 0.0642(2) 0.2532(2) 0.036 Uiso 1 calc R .
C5 C -0.4093(2) -0.0014(2) 0.2564(2) 0.0222(6) Uani 1 d . .
C6 C -0.3511(2) 0.1137(2) 0.3277(2) 0.0248(7) Uani 1 d . .
C7 C -0.3948(3) 0.1165(2) 0.3892(3) 0.0435(10) Uani 1 d . .
H7A H -0.4287(3) 0.0756(2) 0.3945(3) 0.052 Uiso 1 calc R .
C8 C -0.3883(3) 0.1785(3) 0.4412(3) 0.0566(13) Uani 1 d . .
H8A H -0.4174(3) 0.1804(3) 0.4826(3) 0.068 Uiso 1 calc R .
C9 C -0.3386(3) 0.2385(2) 0.4327(3) 0.0419(9) Uani 1 d . .
H9A H -0.3341(3) 0.2820(2) 0.4672(3) 0.050 Uiso 1 calc R .
C10 C -0.2964(2) 0.2331(2) 0.3733(2) 0.0311(8) Uani 1 d . .
H10A H -0.2615(2) 0.2734(2) 0.3689(2) 0.037 Uiso 1 calc R .
C11 C -0.2742(2) -0.1526(2) 0.0802(3) 0.0334(8) Uani 1 d . .
H11A H -0.2543(2) -0.1966(2) 0.1122(3) 0.040 Uiso 1 calc R .
C12 C -0.2863(3) -0.1547(2) -0.0066(3) 0.0425(10) Uani 1 d . .
H12A H -0.2765(3) -0.1993(2) -0.0338(3) 0.051 Uiso 1 calc R .
C13 C -0.3137(3) -0.0890(2) -0.0538(3) 0.0425(10) Uani 1 d . .
H13A H -0.3233(3) -0.0890(2) -0.1139(3) 0.051 Uiso 1 calc R .
C14 C -0.3266(2) -0.0245(2) -0.0125(2) 0.0353(8) Uani 1 d . .
H14A H -0.3438(2) 0.0205(2) -0.0438(2) 0.042 Uiso 1 calc R .
C15 C -0.3142(2) -0.0257(2) 0.0769(2) 0.0243(7) Uani 1 d . .
C16 C -0.3692(2) 0.0975(2) 0.0970(2) 0.0220(6) Uani 1 d . .
C17 C -0.4443(2) 0.0957(2) 0.0301(2) 0.0305(8) Uani 1 d . .
H17A H -0.4575(2) 0.0534(2) -0.0067(2) 0.037 Uiso 1 calc R .
C18 C -0.4976(2) 0.1556(2) 0.0190(2) 0.0341(8) Uani 1 d . .
H18A H -0.5483(2) 0.1540(2) -0.0244(2) 0.041 Uiso 1 calc R .
C19 C -0.4770(2) 0.2188(2) 0.0718(2) 0.0334(8) Uani 1 d . .
H19A H -0.5142(2) 0.2594(2) 0.0667(2) 0.040 Uiso 1 calc R .
C20 C -0.4008(2) 0.2204(2) 0.1319(2) 0.0279(7) Uani 1 d . .
H20A H -0.3859(2) 0.2638(2) 0.1666(2) 0.034 Uiso 1 calc R .
C21 C -0.1019(2) -0.1567(2) 0.2984(2) 0.0336(8) Uani 1 d . .
H21A H -0.1284(2) -0.1962(2) 0.3190(2) 0.040 Uiso 1 calc R .
C22 C -0.0195(2) -0.1638(2) 0.3076(3) 0.0438(10) Uani 1 d . .
H22A H 0.0096(2) -0.2076(2) 0.3323(3) 0.053 Uiso 1 calc R .
C23 C 0.0200(2) -0.1051(2) 0.2794(3) 0.0465(10) Uani 1 d . .
H23A H 0.0769(2) -0.1080(2) 0.2858(3) 0.056 Uiso 1 calc R .
C24 C -0.0242(2) -0.0424(2) 0.2421(3) 0.0390(9) Uani 1 d . .
H24A H 0.0024(2) -0.0022(2) 0.2227(3) 0.047 Uiso 1 calc R .
C25 C -0.1094(2) -0.0382(2) 0.2329(2) 0.0275(7) Uani 1 d . .
C26 C -0.1441(2) 0.0759(2) 0.1470(2) 0.0274(7) Uani 1 d . .
C27 C -0.1072(2) 0.0588(2) 0.0819(3) 0.0394(9) Uani 1 d . .
H27A H -0.0869(2) 0.0096(2) 0.0780(3) 0.047 Uiso 1 calc R .
C28 C -0.1005(2) 0.1132(3) 0.0242(3) 0.0474(10) Uani 1 d . .
H28A H -0.0759(2) 0.1020(3) -0.0194(3) 0.057 Uiso 1 calc R .
C29 C -0.1307(2) 0.1854(3) 0.0311(3) 0.0454(10) Uani 1 d . .
H29A H -0.1246(2) 0.2244(3) -0.0062(3) 0.055 Uiso 1 calc R .
C30 C -0.1697(2) 0.1991(2) 0.0933(2) 0.0350(8) Uani 1 d . .
H30A H -0.1921(2) 0.2475(2) 0.0960(2) 0.042 Uiso 1 calc R .
C31 C -0.2650(3) -0.1277(2) 0.4257(3) 0.0394(9) Uani 1 d . .
H31A H -0.2917(3) -0.1718(2) 0.3990(3) 0.047 Uiso 1 calc R .
C32 C -0.2527(3) -0.1189(2) 0.5123(3) 0.0536(12) Uani 1 d . .
H32A H -0.2688(3) -0.1569(2) 0.5447(3) 0.064 Uiso 1 calc R .
C33 C -0.2158(3) -0.0526(3) 0.5512(3) 0.0524(11) Uani 1 d . .
H33A H -0.2077(3) -0.0446(3) 0.6104(3) 0.063 Uiso 1 calc R .
C34 C -0.1914(3) 0.0008(2) 0.5028(2) 0.0394(9) Uani 1 d . .
H34A H -0.1665(3) 0.0459(2) 0.5288(2) 0.047 Uiso 1 calc R .
C35 C -0.2032(2) -0.0109(2) 0.4145(2) 0.0274(7) Uani 1 d . .
C36 C -0.1257(2) 0.0953(2) 0.3825(2) 0.0258(7) Uani 1 d . .
C37 C -0.0533(2) 0.0899(2) 0.4523(3) 0.0373(8) Uani 1 d . .
H37A H -0.0473(2) 0.0502(2) 0.4924(3) 0.045 Uiso 1 calc R .
C38 C 0.0085(2) 0.1424(2) 0.4617(3) 0.0434(10) Uani 1 d . .
H38A H 0.0573(2) 0.1384(2) 0.5074(3) 0.052 Uiso 1 calc R .
C39 C -0.0018(2) 0.2013(2) 0.4032(3) 0.0404(9) Uani 1 d . .
H39A H 0.0403(2) 0.2372(2) 0.4078(3) 0.048 Uiso 1 calc R .
C40 C -0.0742(2) 0.2065(2) 0.3388(2) 0.0318(8) Uani 1 d . .
H40A H -0.0810(2) 0.2472(2) 0.2998(2) 0.038 Uiso 1 calc R .
C41 C -0.3048(2) -0.2691(2) 0.2377(2) 0.0309(8) Uani 1 d . .
C42 C -0.2319(2) 0.3485(2) 0.2352(3) 0.0370(9) Uani 1 d . .
C43 C -0.1282(4) -0.3947(3) 0.3412(4) 0.073(2) Uani 1 d . .
C44 C -0.5669(7) 0.0050(6) 0.4527(7) 0.073(3) Uani 0.50 d PD .
Cl1 Cl -0.08639(9) -0.35893(7) 0.26189(10) 0.0711(4) Uani 1 d . .
Cl2 Cl -0.10396(10) -0.3325(2) 0.43076(15) 0.0690(6) Uani 0.862(6) d P 1
Cl2' Cl -0.0992(7) -0.3696(10) 0.4581(10) 0.0690(6) Uani 0.138(6) d P 2
Cl3 Cl -0.4711(5) -0.0648(2) 0.4622(4) 0.0882(13) Uani 0.79(2) d PD 1
Cl3' Cl -0.4937(14) 0.0685(8) 0.5559(11) 0.0882(13) Uani 0.21(2) d PD 2
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
Co3 Co2 Co1 179.07(2) . . y
N1 Co1 N4 90.67(11) . . y
N1 Co1 N7 171.46(11) . . y
N1 Co1 N10 89.34(11) . . y
N1 Co1 N13 93.99(11) . . y
N4 Co1 N7 88.83(11) . . y
N4 Co1 N10 170.31(11) . . y
N4 Co1 N13 93.84(11) . . y
N7 Co1 N10 89.73(11) . . y
N7 Co1 N13 94.54(11) . . y
N10 Co1 N13 95.82(12) . . y
N2 Co2 N5 89.69(12) . . y
N2 Co2 N8 179.35(12) . . y
N2 Co2 N11 89.93(12) . . y
N5 Co2 N8 89.68(12) . . y
N5 Co2 N11 179.22(11) . . y
N8 Co2 N11 90.70(12) . . y
N3 Co3 N6 88.25(11) . . y
N3 Co3 N9 171.09(11) . . y
N3 Co3 N12 89.99(11) . . y
N3 Co3 N14 94.10(12) . . y
N6 Co3 N9 91.44(11) . . y
N6 Co3 N12 170.43(11) . . y
N6 Co3 N14 94.41(11) . . y
N9 Co3 N12 88.84(11) . . y
N9 Co3 N14 94.80(12) . . y
N12 Co3 N14 95.10(12) . . y
N13 Co1 Co2 178.88(9) . . y
N14 Co3 Co2 179.07(8) . . y
N13 C41 S1 178.3(3) . . y
N14 C42 S2 178.6(4) . . y
N7 Co1 Co2 85.28(8) . . ?
N10 Co1 Co2 85.29(8) . . ?
N4 Co1 Co2 85.05(8) . . ?
N1 Co1 Co2 86.18(7) . . ?
N8 Co2 Co3 90.60(8) . . ?
N2 Co2 Co3 89.27(8) . . ?
N5 Co2 Co3 89.98(8) . . ?
N11 Co2 Co3 89.33(8) . . ?
N8 Co2 Co1 90.31(8) . . ?
N2 Co2 Co1 89.82(8) . . ?
N5 Co2 Co1 90.22(8) . . ?
N11 Co2 Co1 90.47(8) . . ?
N12 Co3 Co2 85.83(8) . . ?
N3 Co3 Co2 85.97(7) . . ?
N6 Co3 Co2 84.66(7) . . ?
N9 Co3 Co2 85.14(8) . . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Co1 121.7(2) . . ?
C5 N1 Co1 120.0(2) . . ?
C6 N2 C5 123.3(3) . . ?
C6 N2 Co2 117.9(2) . . ?
C5 N2 Co2 118.8(2) . . ?
C10 N3 C6 118.2(3) . . ?
C10 N3 Co3 122.0(2) . . ?
C6 N3 Co3 119.8(2) . . ?
C11 N4 C15 117.7(3) . . ?
C11 N4 Co1 120.7(2) . . ?
C15 N4 Co1 121.4(2) . . ?
C16 N5 C15 124.4(3) . . ?
C16 N5 Co2 117.6(2) . . ?
C15 N5 Co2 118.0(2) . . ?
C20 N6 C16 118.3(3) . . ?
C20 N6 Co3 120.3(2) . . ?
C16 N6 Co3 121.1(2) . . ?
C21 N7 C25 118.6(3) . . ?
C21 N7 Co1 120.4(2) . . ?
C25 N7 Co1 121.0(2) . . ?
C26 N8 C25 124.7(3) . . ?
C26 N8 Co2 117.1(2) . . ?
C25 N8 Co2 118.1(2) . . ?
C30 N9 C26 118.4(3) . . ?
C30 N9 Co3 120.7(2) . . ?
C26 N9 Co3 120.8(2) . . ?
C31 N10 C35 118.9(3) . . ?
C31 N10 Co1 119.4(3) . . ?
C35 N10 Co1 121.6(2) . . ?
C35 N11 C36 124.3(3) . . ?
C35 N11 Co2 117.5(2) . . ?
C36 N11 Co2 118.2(2) . . ?
C40 N12 C36 118.4(3) . . ?
C40 N12 Co3 121.0(2) . . ?
C36 N12 Co3 120.6(2) . . ?
C41 N13 Co1 160.6(3) . . ?
C42 N14 Co3 166.3(3) . . ?
N1 C1 C2 123.1(3) . . ?
C1 C2 C3 118.6(3) . . ?
C4 C3 C2 119.4(3) . . ?
C3 C4 C5 119.9(3) . . ?
N1 C5 N2 115.6(3) . . ?
N1 C5 C4 120.4(3) . . ?
N2 C5 C4 123.8(3) . . ?
N2 C6 N3 115.5(3) . . ?
N2 C6 C7 124.4(3) . . ?
N3 C6 C7 119.9(3) . . ?
C8 C7 C6 120.1(4) . . ?
C7 C8 C9 119.5(4) . . ?
C10 C9 C8 118.5(3) . . ?
N3 C10 C9 123.7(3) . . ?
N4 C11 C12 123.9(4) . . ?
C11 C12 C13 118.2(3) . . ?
C14 C13 C12 119.8(4) . . ?
C13 C14 C15 119.7(4) . . ?
N4 C15 N5 114.4(3) . . ?
N4 C15 C14 120.7(3) . . ?
N5 C15 C14 124.7(3) . . ?
N6 C16 N5 114.4(3) . . ?
N6 C16 C17 119.9(3) . . ?
N5 C16 C17 125.5(3) . . ?
C18 C17 C16 119.8(3) . . ?
C17 C18 C19 120.1(3) . . ?
C20 C19 C18 118.0(3) . . ?
N6 C20 C19 123.4(3) . . ?
N7 C21 C22 123.8(4) . . ?
C21 C22 C23 118.2(4) . . ?
C24 C23 C22 119.8(3) . . ?
C23 C24 C25 119.9(4) . . ?
N7 C25 N8 115.4(3) . . ?
N7 C25 C24 119.7(3) . . ?
N8 C25 C24 124.5(3) . . ?
N9 C26 N8 115.0(3) . . ?
N9 C26 C27 120.2(3) . . ?
N8 C26 C27 124.4(3) . . ?
C28 C27 C26 120.3(4) . . ?
C27 C28 C29 119.0(4) . . ?
C30 C29 C28 119.0(4) . . ?
N9 C30 C29 122.9(4) . . ?
N10 C31 C32 123.0(4) . . ?
C31 C32 C33 118.5(4) . . ?
C34 C33 C32 119.4(4) . . ?
C33 C34 C35 120.5(4) . . ?
N10 C35 N11 114.9(3) . . ?
N10 C35 C34 119.6(3) . . ?
N11 C35 C34 125.3(3) . . ?
N12 C36 N11 114.5(3) . . ?
N12 C36 C37 119.7(3) . . ?
N11 C36 C37 125.6(3) . . ?
C38 C37 C36 120.1(4) . . ?
C37 C38 C39 119.3(4) . . ?
C40 C39 C38 118.9(4) . . ?
N12 C40 C39 123.4(4) . . ?
Cl1 C43 Cl2 109.4(3) . . ?
Cl1 C43 Cl2' 128.0(6) . . ?
Cl3 C44 Cl3 102.1(6) 3_456 . ?
Cl3' C44 Cl3' 104.1(8) 3_456 . ?
C44 Cl3 C44 77.9(6) 3_456 . ?
C44 Cl3' C44 75.9(8) 3_456 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co2 2.3223(6) . y
Co2 Co3 2.3087(6) . y
Co1 N1 1.995(3) . y
Co1 N4 1.988(3) . y
Co1 N7 1.971(3) . y
Co1 N10 1.985(3) . y
Co2 N2 1.895(2) . y
Co2 N5 1.895(3) . y
Co2 N8 1.890(3) . y
Co2 N11 1.902(3) . y
Co3 N3 1.968(3) . y
Co3 N6 1.972(3) . y
Co3 N9 1.989(3) . y
Co3 N12 1.958(3) . y
Co1 N13 2.059(3) . y
Co3 N14 2.042(3) . y
N13 C41 1.157(4) . y
N14 C42 1.158(5) . y
S1 C41 1.624(4) . y
S2 C42 1.622(4) . y
N1 C1 1.355(4) . ?
N1 C5 1.362(4) . ?
N2 C6 1.358(4) . ?
N2 C5 1.369(4) . ?
N3 C10 1.353(4) . ?
N3 C6 1.364(4) . ?
N4 C11 1.358(4) . ?
N4 C15 1.367(4) . ?
N5 C16 1.366(4) . ?
N5 C15 1.371(4) . ?
N6 C20 1.360(4) . ?
N6 C16 1.364(4) . ?
N7 C21 1.348(4) . ?
N7 C25 1.362(4) . ?
N8 C26 1.366(4) . ?
N8 C25 1.366(4) . ?
N9 C30 1.350(4) . ?
N9 C26 1.364(4) . ?
N10 C31 1.353(4) . ?
N10 C35 1.363(4) . ?
N11 C35 1.372(4) . ?
N11 C36 1.372(4) . ?
N12 C40 1.353(4) . ?
N12 C36 1.367(4) . ?
C1 C2 1.374(5) . ?
C2 C3 1.391(5) . ?
C3 C4 1.365(5) . ?
C4 C5 1.410(4) . ?
C6 C7 1.403(5) . ?
C7 C8 1.365(6) . ?
C8 C9 1.384(6) . ?
C9 C10 1.357(5) . ?
C11 C12 1.363(6) . ?
C12 C13 1.391(6) . ?
C13 C14 1.370(5) . ?
C14 C15 1.402(5) . ?
C16 C17 1.412(5) . ?
C17 C18 1.367(5) . ?
C18 C19 1.387(5) . ?
C19 C20 1.374(5) . ?
C21 C22 1.366(5) . ?
C22 C23 1.378(6) . ?
C23 C24 1.374(6) . ?
C24 C25 1.407(5) . ?
C26 C27 1.407(5) . ?
C27 C28 1.367(6) . ?
C28 C29 1.387(6) . ?
C29 C30 1.377(6) . ?
C31 C32 1.368(6) . ?
C32 C33 1.388(6) . ?
C33 C34 1.364(6) . ?
C34 C35 1.402(5) . ?
C36 C37 1.410(5) . ?
C37 C38 1.371(6) . ?
C38 C39 1.383(6) . ?
C39 C40 1.365(5) . ?
C43 Cl1 1.754(6) . ?
C43 Cl2 1.769(6) . ?
C43 Cl2' 1.867(15) . ?
C44 Cl3' 1.68(2) 3_456 ?
C44 Cl3 1.708(13) 3_456 ?
C44 Cl3 2.004(12) . ?
C44 Cl3' 2.10(2) . ?
Cl3 C44 1.708(13) 3_456 ?
Cl3' C44 1.68(2) 3_456 ?
