#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005002.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_7005002
loop_
_publ_author_name
'Wang, Wen-Zhen'
'Ismayilov, Rayyat Huseyn'
'Lee, Gene-Hsiang'
'Liu, Isiah Po-Chun'
'Yeh, Chen-Yu'
'Peng, Shie-Ming'
_publ_section_title
;
 The nano-scale molecule with the longest delocalized metal-metal
 bonds: linear heptacobalt(II) metal string complexes
 [Co7(micro7-L)4X2].
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              830
_journal_page_last               839
_journal_paper_doi               10.1039/b614661a
_journal_year                    2007
_chemical_formula_sum            'C82.5 H63 Cl Co7 N34 O S2'
_chemical_formula_weight         2058.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0229(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.7926(8)
_cell_length_b                   20.7712(5)
_cell_length_c                   30.0433(8)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     17277.0(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            67405
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             8336
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.218
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         15219
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1910
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1409P)²+102.2366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2705
_refine_ls_wR_factor_ref         0.3299
_reflns_number_gt                6686
_reflns_number_total             15219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614661a.txt
_cod_data_source_block           ic11243
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C82.50 H63 Cl Co7 N34 O S2'
_cod_database_code               7005002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.64628(5) 0.34169(6) 0.08360(4) 0.0469(4) Uani 1 1 d . . .
Co2 Co 0.59678(4) 0.34076(5) 0.14012(4) 0.0373(4) Uani 1 1 d . . .
Co3 Co 0.54769(4) 0.34112(5) 0.19570(4) 0.0327(3) Uani 1 1 d . . .
Co4 Co 0.5000 0.34119(7) 0.2500 0.0317(4) Uani 1 2 d S . .
S1 S 0.71562(17) 0.3174(2) -0.05399(16) 0.0588(13) Uiso 0.70 1 d P . .
S1' S 0.7333(4) 0.3331(6) -0.0434(4) 0.070(3) Uiso 0.30 1 d P . .
N1 N 0.6212(3) 0.2545(3) 0.0702(3) 0.047(2) Uani 1 1 d . . .
N2 N 0.5557(3) 0.2788(3) 0.1092(2) 0.0386(18) Uani 1 1 d . . .
N3 N 0.4964(2) 0.3065(3) 0.1548(2) 0.0358(18) Uani 1 1 d . . .
N4 N 0.4451(2) 0.3404(3) 0.2070(2) 0.0359(17) Uani 1 1 d . . .
N5 N 0.4006(2) 0.3743(3) 0.2642(2) 0.0352(17) Uani 1 1 d . . .
N6 N 0.3636(3) 0.4022(3) 0.3268(3) 0.044(2) Uani 1 1 d . . .
N7 N 0.3351(3) 0.4289(3) 0.3941(3) 0.050(2) Uani 1 1 d . . .
N8 N 0.5895(3) 0.3778(3) 0.0471(3) 0.047(2) Uani 1 1 d . . .
N9 N 0.5591(3) 0.4093(3) 0.1130(3) 0.043(2) Uani 1 1 d . . .
N10 N 0.5281(2) 0.4280(3) 0.1798(2) 0.0386(19) Uani 1 1 d . . .
N11 N 0.5000 0.4337(4) 0.2500 0.037(3) Uani 1 2 d S . .
N12 N 0.6944(3) 0.3034(3) 0.1274(3) 0.049(2) Uani 1 1 d . . .
N13 N 0.6331(3) 0.2728(3) 0.1696(2) 0.0434(19) Uani 1 1 d . . .
N14 N 0.5681(3) 0.2543(3) 0.2112(2) 0.0373(18) Uani 1 1 d . . .
N15 N 0.5000 0.2486(4) 0.2500 0.036(2) Uani 1 2 d S . .
N16 N 0.6897(3) 0.3426(3) 0.0322(3) 0.049(2) Uani 1 1 d . . .
X1 C 0.5887(4) 0.1306(4) 0.0544(3) 0.065(3) Uani 0.50 1 d P A 1
H1A H 0.5777 0.0878 0.0489 0.078 Uiso 0.50 1 calc PR A 1
X2 C 0.3125(4) 0.5534(5) 0.3656(4) 0.080(3) Uani 0.50 1 d P B 1
H2A H 0.3051 0.5962 0.3560 0.096 Uiso 0.50 1 calc PR B 1
X3 C 0.5077(4) 0.4216(4) -0.0046(4) 0.070(3) Uani 0.50 1 d P C 1
H3A H 0.4801 0.4364 -0.0225 0.084 Uiso 0.50 1 calc PR C 1
X4 C 0.7650(3) 0.2528(5) 0.1889(4) 0.072(3) Uani 0.50 1 d P D 1
H4A H 0.7891 0.2356 0.2100 0.086 Uiso 0.50 1 calc PR D 1
X1' N 0.5887(4) 0.1306(4) 0.0544(3) 0.065(3) Uani 0.50 1 d P A 2
X2' N 0.3125(4) 0.5534(5) 0.3656(4) 0.080(3) Uani 0.50 1 d P B 2
X3' N 0.5077(4) 0.4216(4) -0.0046(4) 0.070(3) Uani 0.50 1 d P C 2
X4' N 0.7650(3) 0.2528(5) 0.1889(4) 0.072(3) Uani 0.50 1 d P D 2
C1 C 0.6482(4) 0.2114(5) 0.0498(3) 0.061(3) Uani 1 1 d . A .
H1B H 0.6785 0.2246 0.0406 0.073 Uiso 1 1 calc R . .
C2 C 0.6335(4) 0.1501(5) 0.0421(4) 0.067(3) Uani 1 1 d . . .
H2B H 0.6536 0.1205 0.0284 0.080 Uiso 1 1 calc R A 1
C4 C 0.5616(4) 0.1726(4) 0.0739(3) 0.053(3) Uani 1 1 d . . .
H4B H 0.5306 0.1601 0.0816 0.063 Uiso 1 1 calc R A 1
C5 C 0.5780(4) 0.2352(4) 0.0834(3) 0.045(2) Uani 1 1 d . A .
C6 C 0.5068(3) 0.2768(4) 0.1159(3) 0.041(2) Uani 1 1 d . . .
C7 C 0.4705(3) 0.2528(4) 0.0865(3) 0.048(2) Uani 1 1 d . . .
H7A H 0.4773 0.2346 0.0588 0.058 Uiso 1 1 calc R . .
C8 C 0.4234(4) 0.2563(5) 0.0989(3) 0.054(3) Uani 1 1 d . . .
H8A H 0.3981 0.2385 0.0794 0.065 Uiso 1 1 calc R . .
C9 C 0.4118(4) 0.2847(4) 0.1383(3) 0.047(2) Uani 1 1 d . . .
H9A H 0.3795 0.2857 0.1461 0.056 Uiso 1 1 calc R . .
C10 C 0.4497(3) 0.3118(4) 0.1663(3) 0.039(2) Uani 1 1 d . . .
C11 C 0.4033(3) 0.3688(4) 0.2191(3) 0.039(2) Uani 1 1 d . . .
C12 C 0.3663(3) 0.3953(4) 0.1892(3) 0.049(3) Uani 1 1 d . . .
H12A H 0.3687 0.3945 0.1579 0.059 Uiso 1 1 calc R . .
C13 C 0.3267(4) 0.4223(4) 0.2065(4) 0.057(3) Uani 1 1 d . . .
H13A H 0.3010 0.4387 0.1868 0.068 Uiso 1 1 calc R . .
C14 C 0.3241(3) 0.4260(4) 0.2530(4) 0.048(3) Uani 1 1 d . . .
H14A H 0.2965 0.4441 0.2648 0.058 Uiso 1 1 calc R . .
C15 C 0.3618(3) 0.4029(4) 0.2811(3) 0.036(2) Uani 1 1 d . . .
C16 C 0.3412(3) 0.4474(5) 0.3512(3) 0.050(3) Uani 1 1 d . B .
C17 C 0.3295(3) 0.5092(5) 0.3374(4) 0.058(3) Uani 1 1 d . . .
H17A H 0.3334 0.5212 0.3074 0.069 Uiso 1 1 calc R B 1
C19 C 0.3065(4) 0.5337(5) 0.4089(5) 0.076(4) Uani 1 1 d . . .
H19A H 0.2940 0.5632 0.4292 0.091 Uiso 1 1 calc R B 1
C20 C 0.3181(4) 0.4734(5) 0.4228(4) 0.061(3) Uani 1 1 d . B .
H20A H 0.3144 0.4616 0.4528 0.073 Uiso 1 1 calc R . .
C21 C 0.5833(4) 0.3678(5) 0.0028(4) 0.059(3) Uani 1 1 d . C .
H21A H 0.6074 0.3449 -0.0112 0.071 Uiso 1 1 calc R . .
C22 C 0.5438(5) 0.3894(5) -0.0223(4) 0.064(3) Uani 1 1 d . . .
H22A H 0.5413 0.3816 -0.0536 0.077 Uiso 1 1 calc R C 1
C24 C 0.5130(4) 0.4317(5) 0.0410(4) 0.058(3) Uani 1 1 d . . .
H24A H 0.4887 0.4544 0.0548 0.070 Uiso 1 1 calc R C 1
C25 C 0.5544(4) 0.4085(4) 0.0674(3) 0.047(3) Uani 1 1 d . C .
C26 C 0.5357(3) 0.4509(4) 0.1379(3) 0.041(2) Uani 1 1 d . . .
C27 C 0.5221(3) 0.5139(4) 0.1268(3) 0.044(2) Uani 1 1 d . . .
H27A H 0.5283 0.5309 0.0985 0.053 Uiso 1 1 calc R . .
C28 C 0.4997(3) 0.5515(4) 0.1565(3) 0.044(2) Uani 1 1 d . . .
H28A H 0.4905 0.5943 0.1485 0.053 Uiso 1 1 calc R . .
C29 C 0.4905(3) 0.5276(4) 0.1984(3) 0.045(2) Uani 1 1 d . . .
H29A H 0.4740 0.5530 0.2185 0.054 Uiso 1 1 calc R . .
C30 C 0.5063(3) 0.4648(4) 0.2101(3) 0.035(2) Uani 1 1 d . . .
C31 C 0.7416(4) 0.3089(5) 0.1214(4) 0.066(3) Uani 1 1 d . D .
H31A H 0.7512 0.3306 0.0957 0.079 Uiso 1 1 calc R . .
C32 C 0.7768(4) 0.2833(6) 0.1525(4) 0.071(3) Uani 1 1 d . . .
H32A H 0.8099 0.2877 0.1475 0.085 Uiso 1 1 calc R D 1
C34 C 0.7173(4) 0.2471(5) 0.1948(3) 0.058(3) Uani 1 1 d . . .
H34A H 0.7081 0.2252 0.2205 0.070 Uiso 1 1 calc R D 1
C35 C 0.6814(3) 0.2721(4) 0.1644(3) 0.043(2) Uani 1 1 d . D .
C36 C 0.6099(3) 0.2308(4) 0.1970(3) 0.040(2) Uani 1 1 d . . .
C37 C 0.6243(3) 0.1678(4) 0.2079(3) 0.047(3) Uani 1 1 d . . .
H37A H 0.6525 0.1503 0.1969 0.056 Uiso 1 1 calc R . .
C38 C 0.5978(4) 0.1322(4) 0.2340(3) 0.057(3) Uani 1 1 d . . .
H38A H 0.6085 0.0902 0.2424 0.068 Uiso 1 1 calc R . .
C39 C 0.5549(4) 0.1553(4) 0.2492(3) 0.051(3) Uani 1 1 d . . .
H39A H 0.5363 0.1297 0.2674 0.061 Uiso 1 1 calc R . .
C40 C 0.5406(3) 0.2172(4) 0.2366(3) 0.039(2) Uani 1 1 d . . .
C41 C 0.7030(4) 0.3347(5) -0.0020(4) 0.059(3) Uani 1 1 d . . .
Co5 Co -0.14413(5) 0.34607(6) 0.41872(4) 0.0443(4) Uani 1 1 d . . .
Co6 Co -0.09553(4) 0.34496(5) 0.36164(4) 0.0359(3) Uani 1 1 d . . .
Co7 Co -0.04708(4) 0.34460(5) 0.30510(4) 0.0326(3) Uani 1 1 d . . .
Co8 Co 0.0000 0.34458(7) 0.2500 0.0324(4) Uani 1 2 d S . .
S2 S -0.2599(2) 0.3356(3) 0.5277(2) 0.0792(17) Uiso 0.60 1 d P . .
S2' S -0.2344(3) 0.3330(4) 0.5448(3) 0.076(2) Uiso 0.40 1 d P . .
N17 N -0.1592(3) 0.4361(3) 0.3999(3) 0.049(2) Uani 1 1 d . . .
N18 N -0.0901(3) 0.4369(3) 0.3635(2) 0.0422(19) Uani 1 1 d . . .
N19 N -0.0232(3) 0.4297(3) 0.3231(2) 0.0377(18) Uani 1 1 d . . .
N20 N 0.0394(3) 0.4097(3) 0.2798(2) 0.0352(18) Uani 1 1 d . . .
N21 N 0.0984(2) 0.3835(3) 0.2335(2) 0.0367(18) Uani 1 1 d . . .
N22 N 0.1499(2) 0.3528(3) 0.1814(2) 0.0399(18) Uani 1 1 d . . .
N23 N 0.1945(3) 0.3155(3) 0.1261(3) 0.045(2) Uani 1 1 d . . .
N24 N -0.0871(3) 0.3773(4) 0.4555(3) 0.051(2) Uani 1 1 d . . .
N25 N -0.0391(2) 0.3375(3) 0.4030(3) 0.0420(19) Uani 1 1 d . . .
N26 N 0.0039(2) 0.3055(3) 0.3444(3) 0.0397(19) Uani 1 1 d . . .
N27 N 0.0390(2) 0.2798(3) 0.2802(3) 0.0374(18) Uani 1 1 d . . .
N28 N 0.0707(2) 0.2598(3) 0.2127(3) 0.0381(18) Uani 1 1 d . . .
N29 N 0.0993(3) 0.2539(3) 0.1429(3) 0.043(2) Uani 1 1 d . . .
N30 N 0.1214(3) 0.2564(3) 0.0708(3) 0.046(2) Uani 1 1 d . . .
N31 N -0.1876(3) 0.3456(4) 0.4699(3) 0.046(2) Uani 1 1 d . . .
X5 C -0.1829(4) 0.5603(5) 0.3711(4) 0.074(3) Uani 0.50 1 d P E 1
H5A H -0.1910 0.6026 0.3609 0.089 Uiso 0.50 1 calc PR E 1
X6 C 0.2654(4) 0.2653(5) 0.1881(4) 0.075(3) Uani 0.50 1 d P F 1
H6A H 0.2893 0.2483 0.2095 0.090 Uiso 0.50 1 calc PR F 1
X7 C -0.0078(4) 0.4239(5) 0.5085(4) 0.075(3) Uani 0.50 1 d P G 1
H7B H 0.0194 0.4376 0.5274 0.091 Uiso 0.50 1 calc PR G 1
X8 C 0.0887(3) 0.1320(4) 0.0545(4) 0.061(3) Uani 0.50 1 d P H 1
H8B H 0.0783 0.0890 0.0487 0.074 Uiso 0.50 1 calc PR H 1
X5' N -0.1829(4) 0.5603(5) 0.3711(4) 0.074(3) Uani 0.50 1 d P E 2
X6' N 0.2654(4) 0.2653(5) 0.1881(4) 0.075(3) Uani 0.50 1 d P F 2
X7' N -0.0078(4) 0.4239(5) 0.5085(4) 0.075(3) Uani 0.50 1 d P G 2
X8' N 0.0887(3) 0.1320(4) 0.0545(4) 0.061(3) Uani 0.50 1 d P H 2
C42 C -0.2013(4) 0.4638(5) 0.4097(4) 0.061(3) Uani 1 1 d . E .
H42A H -0.2230 0.4400 0.4261 0.073 Uiso 1 1 calc R . .
C43 C -0.2133(4) 0.5253(6) 0.3964(4) 0.084(4) Uani 1 1 d . . .
H43A H -0.2424 0.5440 0.4046 0.101 Uiso 1 1 calc R E 1
C45 C -0.1415(4) 0.5317(5) 0.3618(3) 0.053(3) Uani 1 1 d . . .
H45A H -0.1198 0.5551 0.3451 0.064 Uiso 1 1 calc R E 1
C46 C -0.1291(3) 0.4697(4) 0.3754(3) 0.043(2) Uani 1 1 d . E .
C47 C -0.0487(3) 0.4660(4) 0.3507(3) 0.039(2) Uani 1 1 d . . .
C48 C -0.0318(3) 0.5253(4) 0.3652(3) 0.042(2) Uani 1 1 d . . .
H48A H -0.0481 0.5491 0.3864 0.050 Uiso 1 1 calc R . .
C49 C 0.0089(3) 0.5493(4) 0.3487(3) 0.050(3) Uani 1 1 d . . .
H49A H 0.0198 0.5913 0.3570 0.061 Uiso 1 1 calc R . .
C50 C 0.0346(3) 0.5131(4) 0.3200(3) 0.044(2) Uani 1 1 d . . .
H50A H 0.0626 0.5303 0.3083 0.053 Uiso 1 1 calc R . .
C51 C 0.0186(3) 0.4511(4) 0.3084(3) 0.037(2) Uani 1 1 d . . .
C52 C 0.0882(3) 0.4122(4) 0.2726(3) 0.039(2) Uani 1 1 d . . .
C53 C 0.1250(3) 0.4379(4) 0.3016(3) 0.047(2) Uani 1 1 d . . .
H53A H 0.1182 0.4563 0.3293 0.056 Uiso 1 1 calc R . .
C54 C 0.1712(3) 0.4362(5) 0.2894(4) 0.054(3) Uani 1 1 d . . .
H54A H 0.1967 0.4540 0.3088 0.064 Uiso 1 1 calc R . .
C55 C 0.1814(3) 0.4092(4) 0.2496(4) 0.052(3) Uani 1 1 d . . .
H55A H 0.2135 0.4095 0.2410 0.062 Uiso 1 1 calc R . .
C56 C 0.1447(3) 0.3816(4) 0.2220(3) 0.040(2) Uani 1 1 d . . .
C57 C 0.1913(3) 0.3240(4) 0.1701(3) 0.046(2) Uani 1 1 d . F .
C58 C 0.2280(4) 0.2987(5) 0.2003(4) 0.060(3) Uani 1 1 d . . .
H58A H 0.2259 0.3060 0.2313 0.071 Uiso 1 1 calc R F 1
C60 C 0.2677(4) 0.2570(5) 0.1443(5) 0.071(3) Uani 1 1 d . . .
H60A H 0.2941 0.2338 0.1342 0.086 Uiso 1 1 calc R F 1
C61 C 0.2330(4) 0.2808(5) 0.1137(4) 0.062(3) Uani 1 1 d . F .
H61A H 0.2356 0.2730 0.0829 0.074 Uiso 1 1 calc R . .
C62 C -0.0925(4) 0.4120(5) 0.4931(3) 0.058(3) Uani 1 1 d . G .
H62A H -0.1242 0.4195 0.5013 0.069 Uiso 1 1 calc R . .
C63 C -0.0545(5) 0.4365(5) 0.5194(4) 0.068(3) Uani 1 1 d . . .
H63A H -0.0598 0.4618 0.5448 0.081 Uiso 1 1 calc R G 1
C65 C -0.0021(4) 0.3914(5) 0.4701(4) 0.063(3) Uani 1 1 d . . .
H65A H 0.0295 0.3853 0.4612 0.076 Uiso 1 1 calc R G 1
C66 C -0.0410(4) 0.3670(4) 0.4436(3) 0.044(2) Uani 1 1 d . G .
C67 C 0.0015(3) 0.3069(4) 0.3894(3) 0.037(2) Uani 1 1 d . . .
C68 C 0.0374(3) 0.2788(4) 0.4178(3) 0.049(3) Uani 1 1 d . . .
H68A H 0.0356 0.2790 0.4492 0.059 Uiso 1 1 calc R . .
C69 C 0.0761(4) 0.2505(4) 0.3992(4) 0.057(3) Uani 1 1 d . . .
H69A H 0.1013 0.2312 0.4181 0.068 Uiso 1 1 calc R . .
C70 C 0.0785(3) 0.2501(4) 0.3539(3) 0.044(2) Uani 1 1 d . . .
H70A H 0.1058 0.2322 0.3416 0.053 Uiso 1 1 calc R . .
C71 C 0.0410(3) 0.2757(4) 0.3261(3) 0.036(2) Uani 1 1 d . . .
C72 C 0.0639(3) 0.2377(4) 0.2548(3) 0.040(2) Uani 1 1 d . . .
C73 C 0.0783(3) 0.1752(4) 0.2665(3) 0.050(3) Uani 1 1 d . . .
H73A H 0.0715 0.1573 0.2943 0.060 Uiso 1 1 calc R . .
C74 C 0.1028(3) 0.1400(4) 0.2366(3) 0.049(3) Uani 1 1 d . . .
H74A H 0.1133 0.0978 0.2446 0.059 Uiso 1 1 calc R . .
C75 C 0.1122(3) 0.1635(4) 0.1968(4) 0.053(3) Uani 1 1 d . . .
H75A H 0.1309 0.1395 0.1777 0.064 Uiso 1 1 calc R . .
C76 C 0.0940(3) 0.2233(4) 0.1839(3) 0.040(2) Uani 1 1 d . . .
C77 C 0.1037(3) 0.2215(4) 0.1041(3) 0.045(2) Uani 1 1 d . H .
C78 C 0.0882(3) 0.1574(4) 0.0950(4) 0.051(3) Uani 1 1 d . . .
H78A H 0.0773 0.1321 0.1184 0.061 Uiso 1 1 calc R H 1
C80 C 0.1047(4) 0.1697(6) 0.0212(4) 0.068(3) Uani 1 1 d . . .
H80A H 0.1040 0.1534 -0.0084 0.082 Uiso 1 1 calc R H 1
C81 C 0.1214(3) 0.2300(5) 0.0304(3) 0.052(3) Uani 1 1 d . H .
H81A H 0.1335 0.2544 0.0071 0.062 Uiso 1 1 calc R . .
C82 C -0.2123(4) 0.3414(5) 0.4960(4) 0.061(3) Uani 1 1 d . . .
O1S O -0.1442(5) 0.4982(6) 0.5928(4) 0.062(4) Uiso 0.50 1 d P . .
C1S C -0.1485(7) 0.6101(9) 0.5734(7) 0.051(5) Uiso 0.50 1 d P . .
H1SA H -0.1689 0.6459 0.5616 0.077 Uiso 0.50 1 d PR . .
H1SB H -0.1215 0.6044 0.5549 0.077 Uiso 0.50 1 d PR . .
H1SC H -0.1360 0.6197 0.6042 0.077 Uiso 0.50 1 d PR . .
C2S C -0.1736(8) 0.5528(10) 0.5734(8) 0.079(7) Uiso 0.50 1 d P . .
H2SA H -0.1855 0.5419 0.5422 0.095 Uiso 0.50 1 calc PR . .
H2SB H -0.2021 0.5584 0.5906 0.095 Uiso 0.50 1 calc PR . .
C3S C -0.1700(8) 0.4497(10) 0.5994(8) 0.068(6) Uiso 0.50 1 d P . .
H3SA H -0.1844 0.4343 0.5700 0.082 Uiso 0.50 1 calc PR . .
H3SB H -0.1969 0.4641 0.6166 0.082 Uiso 0.50 1 calc PR . .
C4S C -0.1470(9) 0.3955(11) 0.6226(8) 0.088(8) Uiso 0.50 1 d P . .
H4SA H -0.1694 0.3595 0.6251 0.132 Uiso 0.50 1 d PR . .
H4SB H -0.1390 0.4146 0.6522 0.132 Uiso 0.50 1 d PR . .
H4SC H -0.1174 0.3798 0.6108 0.132 Uiso 0.50 1 d PR . .
O2S O 0.3011(6) 0.4290(9) 0.6960(5) 0.120 Uiso 0.50 1 d PD . .
C5S C 0.3438(9) 0.4631(9) 0.6287(7) 0.120 Uiso 0.50 1 d PD . .
H5SA H 0.3651 0.4746 0.6552 0.180 Uiso 0.50 1 d PR . .
H5SB H 0.3423 0.4989 0.6074 0.180 Uiso 0.50 1 d PR . .
H5SC H 0.3564 0.4247 0.6147 0.180 Uiso 0.50 1 d PR . .
C6S C 0.3295(9) 0.4129(9) 0.6614(8) 0.120 Uiso 0.50 1 d PD . .
H6SA H 0.3122 0.3784 0.6438 0.144 Uiso 0.50 1 calc PR . .
H6SB H 0.3597 0.3937 0.6754 0.144 Uiso 0.50 1 calc PR . .
C7S C 0.2641(9) 0.3973(12) 0.7145(8) 0.120 Uiso 0.50 1 d PD . .
H7SA H 0.2752 0.3526 0.7205 0.144 Uiso 0.50 1 calc PR . .
H7SB H 0.2368 0.3948 0.6911 0.144 Uiso 0.50 1 calc PR . .
C8S C 0.2437(8) 0.4205(14) 0.7560(7) 0.120 Uiso 0.50 1 d PD . .
H8SA H 0.2133 0.3981 0.7597 0.180 Uiso 0.50 1 calc PR . .
H8SB H 0.2377 0.4670 0.7537 0.180 Uiso 0.50 1 calc PR . .
H8SC H 0.2667 0.4118 0.7819 0.180 Uiso 0.50 1 calc PR . .
C9S C 0.3373(5) 0.5493(8) 0.5472(7) 0.120 Uiso 0.50 1 d PD . .
H9SA H 0.3470 0.5664 0.5185 0.144 Uiso 0.25 1 d PR I 1
H9SB H 0.3670 0.5339 0.5646 0.144 Uiso 0.25 1 d PR I 1
H9SC H 0.3321 0.5914 0.5320 0.144 Uiso 0.25 1 d PR I 2
H9SD H 0.3189 0.5163 0.5290 0.144 Uiso 0.25 1 d PR I 2
Cl1 Cl 0.3162(7) 0.6197(7) 0.5674(6) 0.120 Uiso 0.25 1 d PD J 1
Cl2 Cl 0.3013(6) 0.4858(7) 0.5345(6) 0.120 Uiso 0.25 1 d PD J 1
Cl3 Cl 0.3975(5) 0.5392(7) 0.5590(6) 0.120 Uiso 0.25 1 d PD J 2
Cl4 Cl 0.3143(6) 0.6008(7) 0.5832(5) 0.120 Uiso 0.25 1 d PD J 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N12 Co1 N1 88.4(3) . . ?
N12 Co1 N7 90.0(3) . 2_655 ?
N1 Co1 N7 170.3(3) . 2_655 ?
N12 Co1 N8 170.1(3) . . ?
N1 Co1 N8 89.1(3) . . ?
N7 Co1 N8 90.8(3) 2_655 . ?
N12 Co1 N16 95.5(3) . . ?
N1 Co1 N16 94.4(3) . . ?
N7 Co1 N16 95.3(3) 2_655 . ?
N8 Co1 N16 94.2(3) . . ?
N12 Co1 Co2 85.3(2) . . ?
N1 Co1 Co2 85.3(2) . . ?
N7 Co1 Co2 85.0(2) 2_655 . ?
N8 Co1 Co2 84.9(2) . . ?
N16 Co1 Co2 179.1(2) . . ?
N9 Co2 N13 177.5(3) . . ?
N9 Co2 N2 90.7(3) . . ?
N13 Co2 N2 89.8(3) . . ?
N9 Co2 N6 89.6(3) . 2_655 ?
N13 Co2 N6 89.8(3) . 2_655 ?
N2 Co2 N6 177.6(3) . 2_655 ?
N9 Co2 Co3 88.2(2) . . ?
N13 Co2 Co3 89.3(2) . . ?
N2 Co2 Co3 89.3(2) . . ?
N6 Co2 Co3 88.3(2) 2_655 . ?
N9 Co2 Co1 91.1(2) . . ?
N13 Co2 Co1 91.3(2) . . ?
N2 Co2 Co1 91.0(2) . . ?
N6 Co2 Co1 91.4(2) 2_655 . ?
Co3 Co2 Co1 179.29(7) . . ?
N5 Co3 N3 178.9(3) 2_655 . ?
N5 Co3 N10 90.0(3) 2_655 . ?
N3 Co3 N10 90.8(3) . . ?
N5 Co3 N14 89.8(3) 2_655 . ?
N3 Co3 N14 89.5(3) . . ?
N10 Co3 N14 179.2(3) . . ?
N5 Co3 Co4 90.0(2) 2_655 . ?
N3 Co3 Co4 90.8(2) . . ?
N10 Co3 Co4 90.5(2) . . ?
N14 Co3 Co4 90.3(2) . . ?
N5 Co3 Co2 89.9(2) 2_655 . ?
N3 Co3 Co2 89.3(2) . . ?
N10 Co3 Co2 89.7(2) . . ?
N14 Co3 Co2 89.5(2) . . ?
Co4 Co3 Co2 179.79(8) . . ?
N4 Co4 N4 179.0(4) . 2_655 ?
N4 Co4 N11 90.5(2) . . ?
N4 Co4 N11 90.5(2) 2_655 . ?
N4 Co4 N15 89.5(2) . . ?
N4 Co4 N15 89.5(2) 2_655 . ?
N11 Co4 N15 180.000(2) . . ?
N4 Co4 Co3 90.2(2) . 2_655 ?
N4 Co4 Co3 89.8(2) 2_655 2_655 ?
N11 Co4 Co3 90.04(5) . 2_655 ?
N15 Co4 Co3 89.96(5) . 2_655 ?
N4 Co4 Co3 89.8(2) . . ?
N4 Co4 Co3 90.2(2) 2_655 . ?
N11 Co4 Co3 90.04(5) . . ?
N15 Co4 Co3 89.96(5) . . ?
Co3 Co4 Co3 179.92(9) 2_655 . ?
S1' S1 C41 69.3(13) . . ?
S1 S1' C41 87.8(14) . . ?
C5 N1 C1 118.6(8) . . ?
C5 N1 Co1 121.2(6) . . ?
C1 N1 Co1 120.1(7) . . ?
C5 N2 C6 123.8(8) . . ?
C5 N2 Co2 116.0(6) . . ?
C6 N2 Co2 120.0(6) . . ?
C6 N3 C10 121.5(8) . . ?
C6 N3 Co3 120.6(6) . . ?
C10 N3 Co3 117.9(6) . . ?
C10 N4 C11 124.4(8) . . ?
C10 N4 Co4 118.2(6) . . ?
C11 N4 Co4 117.4(6) . . ?
C15 N5 C11 121.3(8) . . ?
C15 N5 Co3 119.5(6) . 2_655 ?
C11 N5 Co3 119.2(6) . 2_655 ?
C15 N6 C16 123.3(8) . . ?
C15 N6 Co2 119.9(6) . 2_655 ?
C16 N6 Co2 116.6(7) . 2_655 ?
C20 N7 C16 118.5(8) . . ?
C20 N7 Co1 119.8(7) . 2_655 ?
C16 N7 Co1 121.6(6) . 2_655 ?
C21 N8 C25 118.9(9) . . ?
C21 N8 Co1 121.0(7) . . ?
C25 N8 Co1 119.9(7) . . ?
C26 N9 C25 123.8(8) . . ?
C26 N9 Co2 120.9(6) . . ?
C25 N9 Co2 115.0(6) . . ?
C30 N10 C26 121.7(7) . . ?
C30 N10 Co3 119.2(6) . . ?
C26 N10 Co3 119.2(6) . . ?
C30 N11 C30 124.3(10) 2_655 . ?
C30 N11 Co4 117.8(5) 2_655 . ?
C30 N11 Co4 117.8(5) . . ?
C31 N12 C35 118.9(9) . . ?
C31 N12 Co1 119.5(8) . . ?
C35 N12 Co1 121.6(6) . . ?
C35 N13 C36 124.9(8) . . ?
C35 N13 Co2 116.1(6) . . ?
C36 N13 Co2 118.9(6) . . ?
C36 N14 C40 120.4(7) . . ?
C36 N14 Co3 119.9(6) . . ?
C40 N14 Co3 119.7(6) . . ?
C40 N15 C40 124.1(10) 2_655 . ?
C40 N15 Co4 117.9(5) 2_655 . ?
C40 N15 Co4 117.9(5) . . ?
C41 N16 Co1 161.0(9) . . ?
C4 X1 C2 119.0(9) . . ?
C17 X2 C19 117.4(10) . . ?
C22 X3 C24 116.6(10) . . ?
C32 X4 C34 117.5(11) . . ?
C2 C1 N1 122.0(10) . . ?
C1 C2 X1 119.5(10) . . ?
X1 C4 C5 121.0(10) . . ?
N1 C5 N2 115.1(8) . . ?
N1 C5 C4 119.7(8) . . ?
N2 C5 C4 124.9(9) . . ?
C7 C6 N3 120.7(8) . . ?
C7 C6 N2 126.1(8) . . ?
N3 C6 N2 113.0(8) . . ?
C6 C7 C8 117.7(9) . . ?
C9 C8 C7 122.9(10) . . ?
C8 C9 C10 117.7(9) . . ?
N4 C10 N3 114.9(8) . . ?
N4 C10 C9 125.6(8) . . ?
N3 C10 C9 119.4(8) . . ?
N5 C11 N4 114.7(8) . . ?
N5 C11 C12 119.5(8) . . ?
N4 C11 C12 125.6(8) . . ?
C13 C12 C11 118.8(9) . . ?
C12 C13 C14 120.6(10) . . ?
C15 C14 C13 119.3(9) . . ?
N6 C15 N5 114.0(8) . . ?
N6 C15 C14 125.5(8) . . ?
N5 C15 C14 120.4(9) . . ?
N6 C16 N7 114.3(9) . . ?
N6 C16 C17 125.4(9) . . ?
N7 C16 C17 120.0(9) . . ?
X2 C17 C16 121.7(10) . . ?
C20 C19 X2 121.1(10) . . ?
C19 C20 N7 121.2(10) . . ?
C22 C21 N8 122.0(10) . . ?
C21 C22 X3 122.4(10) . . ?
X3 C24 C25 121.0(10) . . ?
N8 C25 N9 116.6(9) . . ?
N8 C25 C24 119.1(9) . . ?
N9 C25 C24 124.0(9) . . ?
N9 C26 N10 113.9(7) . . ?
N9 C26 C27 127.1(8) . . ?
N10 C26 C27 118.9(8) . . ?
C28 C27 C26 120.4(8) . . ?
C27 C28 C29 120.7(8) . . ?
C28 C29 C30 118.4(8) . . ?
N10 C30 N11 114.2(7) . . ?
N10 C30 C29 119.8(8) . . ?
N11 C30 C29 125.9(8) . . ?
N12 C31 C32 120.7(11) . . ?
X4 C32 C31 121.7(11) . . ?
X4 C34 C35 122.3(10) . . ?
N13 C35 N12 115.1(9) . . ?
N13 C35 C34 125.8(9) . . ?
N12 C35 C34 119.0(8) . . ?
N14 C36 N13 114.3(7) . . ?
N14 C36 C37 119.7(8) . . ?
N13 C36 C37 125.8(8) . . ?
C38 C37 C36 119.5(8) . . ?
C37 C38 C39 121.9(9) . . ?
C40 C39 C38 117.5(9) . . ?
N14 C40 C39 121.0(8) . . ?
N14 C40 N15 113.8(7) . . ?
C39 C40 N15 125.1(8) . . ?
N16 C41 S1' 165.0(12) . . ?
N16 C41 S1 172.1(11) . . ?
S1' C41 S1 22.9(5) . . ?
N24 Co5 N23 170.6(3) . 2 ?
N24 Co5 N30 89.5(3) . 2 ?
N23 Co5 N30 90.2(3) 2 2 ?
N24 Co5 N17 89.4(3) . . ?
N23 Co5 N17 89.3(3) 2 . ?
N30 Co5 N17 170.1(3) 2 . ?
N24 Co5 N31 94.6(3) . . ?
N23 Co5 N31 94.8(3) 2 . ?
N30 Co5 N31 94.4(3) 2 . ?
N17 Co5 N31 95.5(3) . . ?
N24 Co5 Co6 85.6(2) . . ?
N23 Co5 Co6 85.1(2) 2 . ?
N30 Co5 Co6 84.7(2) 2 . ?
N17 Co5 Co6 85.4(2) . . ?
N31 Co5 Co6 179.1(2) . . ?
N29 Co6 N22 90.1(3) 2 2 ?
N29 Co6 N18 177.1(3) 2 . ?
N22 Co6 N18 89.4(3) 2 . ?
N29 Co6 N25 90.1(3) 2 . ?
N22 Co6 N25 177.6(3) 2 . ?
N18 Co6 N25 90.2(3) . . ?
N29 Co6 Co7 88.6(2) 2 . ?
N22 Co6 Co7 88.8(2) 2 . ?
N18 Co6 Co7 88.5(2) . . ?
N25 Co6 Co7 88.9(2) . . ?
N29 Co6 Co5 91.8(2) 2 . ?
N22 Co6 Co5 91.3(2) 2 . ?
N18 Co6 Co5 91.1(2) . . ?
N25 Co6 Co5 91.0(2) . . ?
Co7 Co6 Co5 179.58(8) . . ?
N21 Co7 N28 90.0(3) 2 2 ?
N21 Co7 N26 179.3(3) 2 . ?
N28 Co7 N26 90.0(3) 2 . ?
N21 Co7 N19 90.2(3) 2 . ?
N28 Co7 N19 179.8(4) 2 . ?
N26 Co7 N19 89.9(3) . . ?
N21 Co7 Co8 90.3(2) 2 . ?
N28 Co7 Co8 90.1(2) 2 . ?
N26 Co7 Co8 90.4(2) . . ?
N19 Co7 Co8 90.0(2) . . ?
N21 Co7 Co6 89.6(2) 2 . ?
N28 Co7 Co6 90.0(2) 2 . ?
N26 Co7 Co6 89.7(2) . . ?
N19 Co7 Co6 89.9(2) . . ?
Co8 Co7 Co6 179.81(8) . . ?
N27 Co8 N27 90.3(4) . 2 ?
N27 Co8 N20 89.8(3) . . ?
N27 Co8 N20 179.5(3) 2 . ?
N27 Co8 N20 179.5(3) . 2 ?
N27 Co8 N20 89.8(3) 2 2 ?
N20 Co8 N20 90.1(4) . 2 ?
N27 Co8 Co7 90.4(2) . 2 ?
N27 Co8 Co7 89.6(2) 2 2 ?
N20 Co8 Co7 89.9(2) . 2 ?
N20 Co8 Co7 90.1(2) 2 2 ?
N27 Co8 Co7 89.6(2) . . ?
N27 Co8 Co7 90.4(2) 2 . ?
N20 Co8 Co7 90.1(2) . . ?
N20 Co8 Co7 89.9(2) 2 . ?
Co7 Co8 Co7 179.97(10) 2 . ?
S2' S2 C82 72.1(9) . . ?
S2 S2' C82 78.9(9) . . ?
C42 N17 C46 118.9(8) . . ?
C42 N17 Co5 120.1(7) . . ?
C46 N17 Co5 120.9(6) . . ?
C46 N18 C47 123.9(7) . . ?
C46 N18 Co6 116.5(6) . . ?
C47 N18 Co6 119.5(5) . . ?
C51 N19 C47 121.6(7) . . ?
C51 N19 Co7 119.2(6) . . ?
C47 N19 Co7 119.3(6) . . ?
C51 N20 C52 122.7(7) . . ?
C51 N20 Co8 118.7(6) . . ?
C52 N20 Co8 118.6(5) . . ?
C56 N21 C52 120.1(8) . . ?
C56 N21 Co7 119.9(6) . 2 ?
C52 N21 Co7 120.0(6) . 2 ?
C57 N22 C56 124.4(8) . . ?
C57 N22 Co6 115.3(6) . 2 ?
C56 N22 Co6 120.0(6) . 2 ?
C57 N23 C61 117.2(9) . . ?
C57 N23 Co5 121.9(6) . 2 ?
C61 N23 Co5 120.7(7) . 2 ?
C62 N24 C66 118.1(9) . . ?
C62 N24 Co5 120.0(7) . . ?
C66 N24 Co5 121.8(7) . . ?
C66 N25 C67 124.3(8) . . ?
C66 N25 Co6 116.6(6) . . ?
C67 N25 Co6 118.9(6) . . ?
C67 N26 C71 121.3(8) . . ?
C67 N26 Co7 119.9(6) . . ?
C71 N26 Co7 118.8(6) . . ?
C71 N27 C72 122.2(7) . . ?
C71 N27 Co8 119.4(6) . . ?
C72 N27 Co8 118.3(6) . . ?
C76 N28 C72 120.8(7) . . ?
C76 N28 Co7 120.1(6) . 2 ?
C72 N28 Co7 119.1(6) . 2 ?
C77 N29 C76 123.5(7) . . ?
C77 N29 Co6 116.1(6) . 2 ?
C76 N29 Co6 120.2(6) . 2 ?
C81 N30 C77 118.6(8) . . ?
C81 N30 Co5 120.4(7) . 2 ?
C77 N30 Co5 121.0(6) . 2 ?
C82 N31 Co5 174.8(9) . . ?
C45 X5 C43 117.0(10) . . ?
C60 X6 C58 116.5(10) . . ?
C65 X7 C63 118.3(11) . . ?
C78 X8 C80 118.1(9) . . ?
N17 C42 C43 121.6(10) . . ?
C42 C43 X5 120.3(10) . . ?
X5 C45 C46 122.9(10) . . ?
N18 C46 N17 115.5(8) . . ?
N18 C46 C45 125.0(8) . . ?
N17 C46 C45 119.3(8) . . ?
N19 C47 C48 120.5(8) . . ?
N19 C47 N18 114.6(7) . . ?
C48 C47 N18 124.8(8) . . ?
C49 C48 C47 118.7(8) . . ?
C48 C49 C50 121.0(9) . . ?
C49 C50 C51 119.1(8) . . ?
N19 C51 N20 114.6(7) . . ?
N19 C51 C50 118.9(8) . . ?
N20 C51 C50 126.2(8) . . ?
N21 C52 N20 113.2(8) . . ?
N21 C52 C53 120.5(8) . . ?
N20 C52 C53 126.2(8) . . ?
C54 C53 C52 118.8(9) . . ?
C53 C54 C55 120.9(9) . . ?
C54 C55 C56 119.7(9) . . ?
N21 C56 N22 114.3(8) . . ?
N21 C56 C55 119.9(8) . . ?
N22 C56 C55 125.7(8) . . ?
N23 C57 N22 115.5(9) . . ?
N23 C57 C58 118.6(9) . . ?
N22 C57 C58 125.7(9) . . ?
X6 C58 C57 124.0(10) . . ?
X6 C60 C61 121.7(10) . . ?
N23 C61 C60 122.0(10) . . ?
N24 C62 C63 123.1(10) . . ?
C62 C63 X7 119.0(10) . . ?
X7 C65 C66 122.0(10) . . ?
N24 C66 N25 114.2(9) . . ?
N24 C66 C65 119.4(9) . . ?
N25 C66 C65 126.1(9) . . ?
N26 C67 N25 114.7(8) . . ?
N26 C67 C68 120.5(8) . . ?
N25 C67 C68 124.8(8) . . ?
C69 C68 C67 118.2(9) . . ?
C70 C69 C68 120.6(10) . . ?
C69 C70 C71 120.1(9) . . ?
N26 C71 N27 114.3(7) . . ?
N26 C71 C70 119.1(8) . . ?
N27 C71 C70 126.3(8) . . ?
N28 C72 N27 114.3(7) . . ?
N28 C72 C73 118.9(8) . . ?
N27 C72 C73 126.6(8) . . ?
C74 C73 C72 118.4(9) . . ?
C75 C74 C73 122.2(9) . . ?
C74 C75 C76 118.8(9) . . ?
N28 C76 C75 120.5(9) . . ?
N28 C76 N29 113.5(7) . . ?
C75 C76 N29 125.9(8) . . ?
N29 C77 N30 115.5(8) . . ?
N29 C77 C78 125.5(9) . . ?
N30 C77 C78 118.8(9) . . ?
X8 C78 C77 121.5(9) . . ?
C81 C80 X8 120.3(10) . . ?
N30 C81 C80 122.6(10) . . ?
N31 C82 S2' 162.9(12) . . ?
N31 C82 S2 168.1(12) . . ?
S2' C82 S2 29.0(4) . . ?
C3S O1S C2S 111.7(16) . . ?
C1S C2S O1S 113.4(18) . . ?
O1S C3S C4S 118(2) . . ?
C7S O2S C6S 132.4(13) . . ?
O2S C6S C5S 121.1(12) . . ?
O2S C7S C8S 122.2(12) . . ?
Cl2 C9S Cl4 113.1(13) . . ?
Cl2 C9S Cl3 120.5(12) . . ?
Cl4 C9S Cl3 111.6(8) . . ?
Cl2 C9S Cl1 122.6(13) . . ?
Cl4 C9S Cl1 21.1(8) . . ?
Cl3 C9S Cl1 113.3(12) . . ?
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 N12 1.961(8) . ?
Co1 N1 1.970(7) . ?
Co1 N7 1.984(7) 2_655 ?
Co1 N8 1.987(8) . ?
Co1 N16 2.042(8) . ?
Co1 Co2 2.2772(16) . ?
Co2 N9 1.908(7) . ?
Co2 N13 1.907(7) . ?
Co2 N2 1.907(7) . ?
Co2 N6 1.907(8) 2_655 ?
Co2 Co3 2.2469(15) . ?
Co3 N5 1.922(7) 2_655 ?
Co3 N3 1.937(7) . ?
Co3 N10 1.933(7) . ?
Co3 N14 1.934(7) . ?
Co3 Co4 2.1900(10) . ?
Co4 N4 1.911(7) . ?
Co4 N4 1.911(7) 2_655 ?
Co4 N11 1.921(9) . ?
Co4 N15 1.923(9) . ?
Co4 Co3 2.1900(10) 2_655 ?
S1 S1' 0.649(12) . ?
S1 C41 1.670(11) . ?
S1' C41 1.563(15) . ?
N1 C5 1.356(11) . ?
N1 C1 1.349(11) . ?
N2 C5 1.376(10) . ?
N2 C6 1.391(11) . ?
N3 C6 1.373(10) . ?
N3 C10 1.377(10) . ?
N4 C10 1.376(11) . ?
N4 C11 1.378(10) . ?
N5 C15 1.368(10) . ?
N5 C11 1.368(10) . ?
N5 Co3 1.922(7) 2_655 ?
N6 C15 1.369(11) . ?
N6 C16 1.374(11) . ?
N6 Co2 1.907(8) 2_655 ?
N7 C20 1.376(11) . ?
N7 C16 1.369(11) . ?
N7 Co1 1.984(7) 2_655 ?
N8 C21 1.343(12) . ?
N8 C25 1.355(11) . ?
N9 C26 1.349(10) . ?
N9 C25 1.363(11) . ?
N10 C30 1.372(10) . ?
N10 C26 1.377(10) . ?
N11 C30 1.387(9) 2_655 ?
N11 C30 1.387(9) . ?
N12 C31 1.344(12) . ?
N12 C35 1.365(11) . ?
N13 C35 1.364(10) . ?
N13 C36 1.395(10) . ?
N14 C36 1.363(10) . ?
N14 C40 1.366(10) . ?
N15 C40 1.393(9) 2_655 ?
N15 C40 1.393(9) . ?
N16 C41 1.134(11) . ?
X1 C4 1.321(12) . ?
X1 C2 1.389(14) . ?
X2 C17 1.363(13) . ?
X2 C19 1.389(15) . ?
X3 C22 1.354(14) . ?
X3 C24 1.379(13) . ?
X4 C32 1.328(13) . ?
X4 C34 1.358(12) . ?
C1 C2 1.352(14) . ?
C4 C5 1.398(12) . ?
C6 C7 1.375(12) . ?
C7 C8 1.393(12) . ?
C8 C9 1.385(12) . ?
C9 C10 1.406(12) . ?
C11 C12 1.417(12) . ?
C12 C13 1.375(12) . ?
C13 C14 1.407(13) . ?
C14 C15 1.374(12) . ?
C16 C17 1.380(13) . ?
C19 C20 1.349(14) . ?
C21 C22 1.354(14) . ?
C24 C25 1.423(13) . ?
C26 C27 1.394(11) . ?
C27 C28 1.375(11) . ?
C28 C29 1.397(12) . ?
C29 C30 1.410(11) . ?
C31 C32 1.397(15) . ?
C34 C35 1.394(13) . ?
C36 C37 1.399(12) . ?
C37 C38 1.342(12) . ?
C38 C39 1.399(12) . ?
C39 C40 1.387(12) . ?
Co5 N24 1.962(8) . ?
Co5 N23 1.962(8) 2 ?
Co5 N30 1.983(7) 2 ?
Co5 N17 1.987(7) . ?
Co5 N31 2.037(8) . ?
Co5 Co6 2.2741(16) . ?
Co6 N29 1.898(7) 2 ?
Co6 N22 1.907(7) 2 ?
Co6 N18 1.915(7) . ?
Co6 N25 1.921(7) . ?
Co6 Co7 2.2581(15) . ?
Co7 N21 1.934(7) 2 ?
Co7 N28 1.938(7) 2 ?
Co7 N26 1.942(7) . ?
Co7 N19 1.948(7) . ?
Co7 Co8 2.1982(11) . ?
Co8 N27 1.906(7) . ?
Co8 N27 1.906(7) 2 ?
Co8 N20 1.913(7) . ?
Co8 N20 1.913(7) 2 ?
Co8 Co7 2.1982(11) 2 ?
S2 S2' 0.840(9) . ?
S2 C82 1.699(12) . ?
S2' C82 1.647(13) . ?
N17 C42 1.360(11) . ?
N17 C46 1.356(11) . ?
N18 C46 1.354(10) . ?
N18 C47 1.385(10) . ?
N19 C51 1.356(10) . ?
N19 C47 1.362(10) . ?
N20 C51 1.377(10) . ?
N20 C52 1.393(10) . ?
N21 C56 1.364(10) . ?
N21 C52 1.369(10) . ?
N21 Co7 1.934(7) 2 ?
N22 C57 1.367(11) . ?
N22 C56 1.376(11) . ?
N22 Co6 1.907(7) 2 ?
N23 C57 1.344(11) . ?
N23 C61 1.368(11) . ?
N23 Co5 1.962(8) 2 ?
N24 C62 1.359(12) . ?
N24 C66 1.376(11) . ?
N25 C66 1.368(11) . ?
N25 C67 1.387(10) . ?
N26 C67 1.357(11) . ?
N26 C71 1.360(10) . ?
N27 C71 1.378(11) . ?
N27 C72 1.385(10) . ?
N28 C76 1.355(10) . ?
N28 C72 1.374(11) . ?
N28 Co7 1.938(7) 2 ?
N29 C77 1.362(11) . ?
N29 C76 1.406(11) . ?
N29 Co6 1.898(7) 2 ?
N30 C81 1.332(11) . ?
N30 C77 1.361(11) . ?
N30 Co5 1.983(7) 2 ?
N31 C82 1.091(11) . ?
X5 C45 1.347(12) . ?
X5 C43 1.390(14) . ?
X6 C60 1.334(14) . ?
X6 C58 1.327(12) . ?
X7 C65 1.358(13) . ?
X7 C63 1.390(14) . ?
X8 C78 1.327(12) . ?
X8 C80 1.374(14) . ?
C42 C43 1.369(14) . ?
C45 C46 1.386(12) . ?
C47 C48 1.376(11) . ?
C48 C49 1.369(12) . ?
C49 C50 1.388(12) . ?
C50 C51 1.396(11) . ?
C52 C53 1.391(12) . ?
C53 C54 1.365(12) . ?
C54 C55 1.375(13) . ?
C55 C56 1.381(12) . ?
C57 C58 1.406(13) . ?
C60 C61 1.365(14) . ?
C62 C63 1.360(14) . ?
C65 C66 1.380(13) . ?
C67 C68 1.386(12) . ?
C68 C69 1.387(12) . ?
C69 C70 1.367(13) . ?
C70 C71 1.384(12) . ?
C72 C73 1.394(12) . ?
C73 C74 1.382(12) . ?
C74 C75 1.337(13) . ?
C75 C76 1.384(12) . ?
C77 C78 1.418(12) . ?
C80 C81 1.356(13) . ?
O1S C3S 1.26(2) . ?
O1S C2S 1.49(2) . ?
C1S C2S 1.38(3) . ?
C3S C4S 1.44(3) . ?
O2S C7S 1.379(9) . ?
O2S C6S 1.398(9) . ?
C5S C6S 1.510(10) . ?
C7S C8S 1.494(10) . ?
C9S Cl2 1.679(10) . ?
C9S Cl4 1.686(10) . ?
C9S Cl3 1.692(10) . ?
C9S Cl1 1.706(10) . ?
