#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/43/7024348.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_7024348
loop_
_publ_author_name
'Shuvaev, Konstantin V.'
'Dawe, Louise N.'
'Thompson, Laurence K.'
_publ_section_title
;
 Formation of unusual molecular rectangles and squares containing low spin
 and high spin Co(ii) and Fe(ii) centers
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4768
_journal_paper_doi               10.1039/b915595c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'[(C15 H14 S N6)2 (C15 H15 S N6)2 Co4] (C F3 S O3)2 (H2 O)5.8'
_chemical_formula_sum            'C62 H69.6 Co4 F6 N24 O11.8 S6'
_chemical_formula_weight         1881.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 103.404(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.950(3)
_cell_length_b                   27.769(6)
_cell_length_c                   13.903(3)
_cell_measurement_reflns_used    17601
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.9251
_cell_measurement_theta_min      2.5033
_cell_volume                     4487.9(18)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20154
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.8974
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.739
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1125
_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)+(0.1470P)²+14.1008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3015
_refine_ls_wR_factor_ref         0.3221
_reflns_number_gt                7285
_reflns_number_total             9406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915595c.txt
_cod_data_source_block           Compound2-Not-Squeezed
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4487.9(16)
_cod_original_formula_sum        'C62 H69.60 Co4 F6 N24 O11.80 S6'
_cod_database_code               7024348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.63121(8) 0.42601(4) 0.18106(7) 0.0374(3) Uani 1 1 d . . .
Co2 Co 0.37232(8) 0.52536(4) 0.20311(7) 0.0376(3) Uani 1 1 d . . .
S1 S 0.54118(16) 0.49266(7) 0.20468(13) 0.0398(4) Uani 1 1 d . . .
S2 S 0.75374(16) 0.47292(7) 0.12360(13) 0.0405(4) Uani 1 1 d . . .
S3 S 0.9332(3) 0.7500 0.0194(3) 0.0720(10) Uani 1 2 d SD . .
S4 S 0.7118(4) 0.2500 0.4777(3) 0.0732(10) Uani 1 2 d SD . .
F1 F 0.7528(8) 0.7500 0.0922(10) 0.138(5) Uani 1 2 d SD . .
F2 F 0.8749(14) 0.8026(6) 0.1385(14) 0.139(8) Uani 0.50 1 d PD . 1
F3 F 0.9223(12) 0.7500 0.2080(9) 0.168(7) Uani 1 2 d SD . 2
F4 F 0.9205(10) 0.2500 0.4454(7) 0.106(3) Uani 1 2 d SD . .
F5 F 0.9060(6) 0.2883(2) 0.5755(5) 0.093(2) Uani 1 1 d D . .
O1 O 0.9075(14) 0.8024(6) 0.003(3) 0.176(16) Uani 0.50 1 d PD A 3
O2 O 0.8708(16) 0.7705(10) -0.0648(11) 0.137(17) Uani 0.50 1 d PD . 4
O3 O 1.0528(7) 0.7500 0.0603(7) 0.057(2) Uani 1 2 d SD A .
O4 O 0.6888(8) 0.2054(3) 0.4262(7) 0.096(3) Uani 1 1 d D . .
O5 O 0.6771(12) 0.2500 0.5694(9) 0.103(4) Uani 1 2 d SD . .
O6 O 0.253(4) 0.2500 0.512(4) 0.158(16) Uiso 0.40 2 d SP . .
O7 O 0.174(2) 0.2500 0.366(2) 0.197(18) Uani 0.60 2 d SP . .
O8 O 0.5865(18) 0.2500 0.1671(15) 0.065(5) Uani 0.50 2 d SP B 5
O9 O 0.5307(19) 0.2500 0.070(2) 0.059(6) Uani 0.35 2 d SP C 6
O10 O 0.5890(16) 0.2500 0.0075(13) 0.099(10) Uani 0.45 2 d SP D 7
O11 O 0.553(2) 0.2500 -0.098(2) 0.131(11) Uani 0.50 2 d SP E 8
O12 O 0.9246(19) 0.5277(8) 0.3720(14) 0.048(6) Uani 0.25 1 d P F 9
O13 O 0.9308(13) 0.5669(7) 0.3192(10) 0.079(5) Uani 0.50 1 d P G 10
O14 O 0.897(2) 0.6086(13) 0.3472(19) 0.072(9) Uani 0.25 1 d P H 11
O15 O 0.8545(15) 0.6096(9) 0.4102(13) 0.137(9) Uani 0.50 1 d P I 12
N1 N 0.7394(6) 0.3738(2) 0.1867(5) 0.0434(15) Uani 1 1 d . . .
N2 N 0.7058(5) 0.4324(2) 0.3162(5) 0.0389(13) Uani 1 1 d . . .
N3 N 0.6754(5) 0.4646(2) 0.3807(4) 0.0406(14) Uani 1 1 d . . .
N4 N 0.5519(5) 0.5270(2) 0.3864(4) 0.0422(14) Uani 1 1 d . . .
N5 N 0.4578(5) 0.5498(2) 0.3267(4) 0.0407(14) Uani 1 1 d . . .
N6 N 0.2840(6) 0.5838(2) 0.2075(5) 0.0451(15) Uani 1 1 d . . .
N7 N 0.5067(5) 0.3842(2) 0.2025(4) 0.0409(14) Uani 1 1 d . . .
N8 N 0.5486(5) 0.4199(2) 0.0477(5) 0.0407(14) Uani 1 1 d . . .
N9 N 0.5822(6) 0.4417(2) -0.0287(5) 0.0425(14) Uani 1 1 d . . .
N10 N 0.7081(5) 0.4920(2) -0.0745(5) 0.0412(14) Uani 1 1 d . . .
N11 N 0.8028(5) 0.5197(2) -0.0410(5) 0.0434(15) Uani 1 1 d . . .
N12 N 0.7240(5) 0.5219(2) -0.2649(4) 0.0411(14) Uani 1 1 d . . .
C1 C 0.7596(8) 0.3477(3) 0.1119(6) 0.052(2) Uani 1 1 d . . .
H1 H 0.7075 0.3501 0.0491 0.063 Uiso 1 1 calc R . .
C2 C 0.8542(8) 0.3169(3) 0.1221(7) 0.057(2) Uani 1 1 d . . .
H2 H 0.8679 0.2998 0.0668 0.068 Uiso 1 1 calc R . .
C3 C 0.9261(8) 0.3119(3) 0.2129(8) 0.060(2) Uani 1 1 d . . .
H3 H 0.9909 0.2912 0.2220 0.072 Uiso 1 1 calc R . .
C4 C 0.9038(7) 0.3375(3) 0.2919(7) 0.053(2) Uani 1 1 d . . .
H4 H 0.9513 0.3331 0.3563 0.063 Uiso 1 1 calc R . .
C5 C 0.8133(7) 0.3691(3) 0.2774(6) 0.0429(17) Uani 1 1 d . . .
C6 C 0.7868(7) 0.4018(3) 0.3519(6) 0.0455(18) Uani 1 1 d . . .
C7 C 0.8490(7) 0.3987(3) 0.4583(6) 0.051(2) Uani 1 1 d . . .
H5 H 0.8730 0.3653 0.4746 0.061 Uiso 1 1 calc R . .
H6 H 0.7977 0.4091 0.5001 0.061 Uiso 1 1 calc R . .
H7 H 0.9169 0.4196 0.4701 0.061 Uiso 1 1 calc R . .
C8 C 0.5923(6) 0.4939(3) 0.3349(5) 0.0376(15) Uani 1 1 d . . .
C9 C 0.4184(7) 0.5890(3) 0.3605(6) 0.0444(17) Uani 1 1 d . . .
C10 C 0.4714(10) 0.6084(3) 0.4601(6) 0.067(3) Uani 1 1 d . . .
H8 H 0.5468 0.6222 0.4599 0.080 Uiso 1 1 calc R . .
H9 H 0.4806 0.5824 0.5089 0.080 Uiso 1 1 calc R . .
H10 H 0.4216 0.6335 0.4772 0.080 Uiso 1 1 calc R . .
C11 C 0.3209(7) 0.6099(3) 0.2913(6) 0.0497(19) Uani 1 1 d . . .
C12 C 0.2695(10) 0.6530(4) 0.3065(7) 0.078(3) Uani 1 1 d . . .
H11 H 0.2928 0.6695 0.3677 0.093 Uiso 1 1 calc R . .
C13 C 0.1841(11) 0.6715(4) 0.2315(8) 0.088(4) Uani 1 1 d . . .
H12 H 0.1489 0.7015 0.2397 0.106 Uiso 1 1 calc R . .
C14 C 0.1499(9) 0.6457(4) 0.1434(8) 0.074(3) Uani 1 1 d . . .
H13 H 0.0931 0.6582 0.0898 0.089 Uiso 1 1 calc R . .
C15 C 0.2003(8) 0.6016(3) 0.1357(6) 0.056(2) Uani 1 1 d . . .
H14 H 0.1744 0.5832 0.0772 0.067 Uiso 1 1 calc R . .
C16 C 0.4960(8) 0.3654(3) 0.2879(6) 0.054(2) Uani 1 1 d . . .
H15 H 0.5538 0.3713 0.3463 0.064 Uiso 1 1 calc R . .
C17 C 0.4005(8) 0.3369(3) 0.2931(7) 0.059(2) Uani 1 1 d . . .
H16 H 0.3934 0.3236 0.3543 0.071 Uiso 1 1 calc R . .
C18 C 0.3176(8) 0.3284(4) 0.2082(6) 0.058(2) Uani 1 1 d . . .
H17 H 0.2523 0.3093 0.2101 0.070 Uiso 1 1 calc R . .
C19 C 0.3301(7) 0.3479(3) 0.1216(6) 0.052(2) Uani 1 1 d . . .
H18 H 0.2724 0.3427 0.0628 0.063 Uiso 1 1 calc R . .
C20 C 0.4260(7) 0.3750(3) 0.1180(6) 0.0453(18) Uani 1 1 d . . .
C21 C 0.4518(7) 0.3962(3) 0.0307(6) 0.0432(17) Uani 1 1 d . . .
C22 C 0.3751(7) 0.3919(3) -0.0691(6) 0.055(2) Uani 1 1 d . . .
H19 H 0.3335 0.3612 -0.0743 0.066 Uiso 1 1 calc R . .
H20 H 0.4212 0.3930 -0.1189 0.066 Uiso 1 1 calc R . .
H21 H 0.3199 0.4185 -0.0801 0.066 Uiso 1 1 calc R . .
C23 C 0.6755(7) 0.4682(3) 0.0011(5) 0.0404(16) Uani 1 1 d . . .
C24 C 0.8486(7) 0.5439(3) -0.1032(6) 0.0452(18) Uani 1 1 d . . .
C25 C 0.9514(7) 0.5731(4) -0.0488(6) 0.059(2) Uani 1 1 d . . .
H22 H 0.9888 0.5565 0.0124 0.071 Uiso 1 1 calc R . .
H23 H 0.9255 0.6050 -0.0328 0.071 Uiso 1 1 calc R . .
H24 H 1.0063 0.5767 -0.0909 0.071 Uiso 1 1 calc R . .
C26 C 0.8148(7) 0.5474(3) -0.2103(6) 0.0466(18) Uani 1 1 d . . .
C27 C 0.8782(9) 0.5775(4) -0.2591(7) 0.067(3) Uani 1 1 d . . .
H25 H 0.9424 0.5946 -0.2215 0.081 Uiso 1 1 calc R . .
C28 C 0.8491(9) 0.5826(5) -0.3599(7) 0.081(4) Uani 1 1 d . . .
H26 H 0.8912 0.6038 -0.3921 0.097 Uiso 1 1 calc R . .
C29 C 0.7601(8) 0.5572(4) -0.4120(7) 0.065(3) Uani 1 1 d . . .
H27 H 0.7396 0.5596 -0.4821 0.078 Uiso 1 1 calc R . .
C30 C 0.6988(7) 0.5279(3) -0.3641(6) 0.0467(18) Uani 1 1 d . . .
H28 H 0.6350 0.5108 -0.4026 0.056 Uiso 1 1 calc R . .
C31 C 0.8672(11) 0.7500 0.1128(11) 0.137(11) Uani 1 2 d SD . .
C32 C 0.8629(11) 0.2500 0.5204(9) 0.064(4) Uani 1 2 d SD . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Co1 N8 176.9(3) . .
N2 Co1 N1 82.7(3) . .
N8 Co1 N1 99.5(3) . .
N2 Co1 N7 96.0(3) . .
N8 Co1 N7 81.7(3) . .
N1 Co1 N7 94.2(3) . .
N2 Co1 S1 84.67(19) . .
N8 Co1 S1 93.40(19) . .
N1 Co1 S1 165.9(2) . .
N7 Co1 S1 93.45(19) . .
N2 Co1 S2 95.90(19) . .
N8 Co1 S2 86.5(2) . .
N1 Co1 S2 88.0(2) . .
N7 Co1 S2 168.11(19) . .
S1 Co1 S2 86.95(8) . .
N10 Co2 N5 173.3(3) 3_665 .
N10 Co2 N6 94.7(3) 3_665 .
N5 Co2 N6 81.7(3) . .
N10 Co2 N12 91.3(3) 3_665 3_665
N5 Co2 N12 94.9(3) . 3_665
N6 Co2 N12 99.1(3) . 3_665
N10 Co2 S1 99.7(2) 3_665 .
N5 Co2 S1 80.79(19) . .
N6 Co2 S1 147.6(2) . .
N12 Co2 S1 109.38(19) 3_665 .
C8 S1 Co1 96.0(3) . .
C8 S1 Co2 95.7(2) . .
Co1 S1 Co2 145.14(10) . .
C23 S2 Co1 93.3(3) . .
O2 S3 O2 50(2) . 4_575
O2 S3 O3 130.6(10) . .
O2 S3 O3 130.6(10) 4_575 .
O2 S3 O1 102.9(19) . 4_575
O2 S3 O1 53.6(13) 4_575 4_575
O3 S3 O1 102.4(6) . 4_575
O2 S3 O1 53.6(13) . .
O2 S3 O1 102.9(19) 4_575 .
O3 S3 O1 102.4(6) . .
O1 S3 O1 153.8(15) 4_575 .
O2 S3 C31 113.9(10) . .
O2 S3 C31 113.9(10) 4_575 .
O3 S3 C31 107.7(6) . .
O1 S3 C31 90.1(14) 4_575 .
O1 S3 C31 90.1(14) . .
O4 S4 O4 120.7(8) 4_565 .
O4 S4 O5 112.7(5) 4_565 .
O4 S4 O5 112.7(5) . .
O4 S4 C32 103.4(5) 4_565 .
O4 S4 C32 103.4(4) . .
O5 S4 C32 100.7(7) . .
O2 O2 S3 65.2(12) 4_575 .
C1 N1 C5 118.2(7) . .
C1 N1 Co1 128.0(6) . .
C5 N1 Co1 113.0(5) . .
C6 N2 N3 117.6(6) . .
C6 N2 Co1 117.2(5) . .
N3 N2 Co1 125.0(5) . .
C8 N3 N2 111.6(6) . .
C8 N4 N5 109.8(6) . .
C9 N5 N4 118.1(6) . .
C9 N5 Co2 117.1(5) . .
N4 N5 Co2 124.6(5) . .
C15 N6 C11 119.0(7) . .
C15 N6 Co2 127.1(6) . .
C11 N6 Co2 113.6(5) . .
C16 N7 C20 120.1(7) . .
C16 N7 Co1 127.0(6) . .
C20 N7 Co1 113.0(5) . .
C21 N8 N9 119.5(6) . .
C21 N8 Co1 117.5(5) . .
N9 N8 Co1 122.9(5) . .
C23 N9 N8 112.6(6) . .
N11 N10 C23 111.9(6) . .
N11 N10 Co2 132.1(5) . 3_665
C23 N10 Co2 115.5(5) . 3_665
C24 N11 N10 120.4(6) . .
C30 N12 C26 117.6(7) . .
C30 N12 Co2 119.3(5) . 3_665
C26 N12 Co2 123.1(5) . 3_665
N1 C1 C2 122.8(8) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 118.5(8) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 119.3(8) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 120.1(9) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C5 C4 121.0(8) . .
N1 C5 C6 113.2(7) . .
C4 C5 C6 125.8(8) . .
N2 C6 C5 113.5(7) . .
N2 C6 C7 124.8(7) . .
C5 C6 C7 121.6(7) . .
C6 C7 H5 109.5 . .
C6 C7 H6 109.5 . .
H5 C7 H6 109.5 . .
C6 C7 H7 109.5 . .
H5 C7 H7 109.5 . .
H6 C7 H7 109.5 . .
N4 C8 N3 119.5(6) . .
N4 C8 S1 119.0(5) . .
N3 C8 S1 121.4(5) . .
N5 C9 C11 113.1(7) . .
N5 C9 C10 121.6(7) . .
C11 C9 C10 125.3(7) . .
C9 C10 H8 109.5 . .
C9 C10 H9 109.5 . .
H8 C10 H9 109.5 . .
C9 C10 H10 109.5 . .
H8 C10 H10 109.5 . .
H9 C10 H10 109.5 . .
N6 C11 C12 121.6(8) . .
N6 C11 C9 114.2(7) . .
C12 C11 C9 124.2(8) . .
C13 C12 C11 119.0(9) . .
C13 C12 H11 120.5 . .
C11 C12 H11 120.5 . .
C12 C13 C14 119.0(10) . .
C12 C13 H12 120.5 . .
C14 C13 H12 120.5 . .
C15 C14 C13 118.7(9) . .
C15 C14 H13 120.6 . .
C13 C14 H13 120.6 . .
N6 C15 C14 122.4(8) . .
N6 C15 H14 118.8 . .
C14 C15 H14 118.8 . .
N7 C16 C17 121.0(8) . .
N7 C16 H15 119.5 . .
C17 C16 H15 119.5 . .
C18 C17 C16 119.1(8) . .
C18 C17 H16 120.5 . .
C16 C17 H16 120.5 . .
C19 C18 C17 119.2(8) . .
C19 C18 H17 120.4 . .
C17 C18 H17 120.4 . .
C18 C19 C20 120.7(8) . .
C18 C19 H18 119.6 . .
C20 C19 H18 119.6 . .
N7 C20 C19 119.9(7) . .
N7 C20 C21 113.8(7) . .
C19 C20 C21 126.3(7) . .
N8 C21 C20 114.0(7) . .
N8 C21 C22 122.8(7) . .
C20 C21 C22 123.2(7) . .
C21 C22 H19 109.5 . .
C21 C22 H20 109.5 . .
H19 C22 H20 109.5 . .
C21 C22 H21 109.5 . .
H19 C22 H21 109.5 . .
H20 C22 H21 109.5 . .
N9 C23 N10 113.4(7) . .
N9 C23 S2 124.7(6) . .
N10 C23 S2 121.9(6) . .
N11 C24 C26 130.7(7) . .
N11 C24 C25 111.0(7) . .
C26 C24 C25 118.3(7) . .
C24 C25 H22 109.5 . .
C24 C25 H23 109.5 . .
H22 C25 H23 109.5 . .
C24 C25 H24 109.5 . .
H22 C25 H24 109.5 . .
H23 C25 H24 109.5 . .
N12 C26 C27 119.2(7) . .
N12 C26 C24 122.0(7) . .
C27 C26 C24 118.9(8) . .
C28 C27 C26 121.3(9) . .
C28 C27 H25 119.4 . .
C26 C27 H25 119.4 . .
C29 C28 C27 118.6(9) . .
C29 C28 H26 120.7 . .
C27 C28 H26 120.7 . .
C28 C29 C30 119.9(8) . .
C28 C29 H27 120.1 . .
C30 C29 H27 120.1 . .
N12 C30 C29 123.5(8) . .
N12 C30 H28 118.3 . .
C29 C30 H28 118.3 . .
F1 C31 F3 117.5(13) . .
F1 C31 F2 93.2(9) . 4_575
F3 C31 F2 77.0(10) . 4_575
F1 C31 F2 93.1(9) . .
F3 C31 F2 77.0(10) . .
F2 C31 F2 153(2) 4_575 .
F1 C31 S3 118.7(12) . .
F3 C31 S3 123.9(11) . .
F2 C31 S3 99.8(9) 4_575 .
F2 C31 S3 99.8(9) . .
F5 C32 F5 104.9(10) 4_565 .
F5 C32 F4 103.9(8) 4_565 .
F5 C32 F4 103.9(8) . .
F5 C32 S4 114.8(6) 4_565 .
F5 C32 S4 114.8(6) . .
F4 C32 S4 113.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.892(6) .
Co1 N8 1.895(6) .
Co1 N1 1.933(6) .
Co1 N7 1.964(6) .
Co1 S1 2.203(2) .
Co1 S2 2.241(2) .
Co2 N10 1.886(6) 3_665
Co2 N5 1.908(6) .
Co2 N6 1.946(6) .
Co2 N12 2.061(6) 3_665
Co2 S1 2.208(2) .
S1 C8 1.771(7) .
S2 C23 1.748(8) .
S3 O2 1.359(13) .
S3 O2 1.359(13) 4_575
S3 O3 1.410(8) .
S3 O1 1.495(14) 4_575
S3 O1 1.495(14) .
S3 C31 1.669(13) .
S4 O4 1.425(7) 4_565
S4 O4 1.425(7) .
S4 O5 1.428(11) .
S4 C32 1.766(13) .
F1 C31 1.330(14) .
F2 C31 1.502(14) .
F3 C31 1.334(15) .
F4 C32 1.377(12) .
F5 C32 1.343(9) .
O2 O2 1.14(5) 4_575
N1 C1 1.334(10) .
N1 C5 1.368(10) .
N2 C6 1.298(10) .
N2 N3 1.374(8) .
N3 C8 1.326(9) .
N4 C8 1.324(9) .
N4 N5 1.386(8) .
N5 C9 1.316(10) .
N6 C15 1.333(10) .
N6 C11 1.356(10) .
N7 C16 1.330(10) .
N7 C20 1.360(9) .
N8 C21 1.305(10) .
N8 N9 1.360(8) .
N9 C23 1.320(10) .
N10 N11 1.358(9) .
N10 C23 1.371(9) .
N10 Co2 1.886(6) 3_665
N11 C24 1.310(10) .
N12 C30 1.351(10) .
N12 C26 1.369(10) .
N12 Co2 2.061(6) 3_665
C1 C2 1.398(12) .
C1 H1 0.9500 .
C2 C3 1.359(13) .
C2 H2 0.9500 .
C3 C4 1.384(13) .
C3 H3 0.9500 .
C4 C5 1.371(11) .
C4 H4 0.9500 .
C5 C6 1.466(11) .
C6 C7 1.496(11) .
C7 H5 0.9800 .
C7 H6 0.9800 .
C7 H7 0.9800 .
C9 C11 1.449(11) .
C9 C10 1.483(11) .
C10 H8 0.9800 .
C10 H9 0.9800 .
C10 H10 0.9800 .
C11 C12 1.384(12) .
C12 C13 1.379(14) .
C12 H11 0.9500 .
C13 C14 1.397(14) .
C13 H12 0.9500 .
C14 C15 1.379(13) .
C14 H13 0.9500 .
C15 H14 0.9500 .
C16 C17 1.403(12) .
C16 H15 0.9500 .
C17 C18 1.373(12) .
C17 H16 0.9500 .
C18 C19 1.359(12) .
C18 H17 0.9500 .
C19 C20 1.382(11) .
C19 H18 0.9500 .
C20 C21 1.445(11) .
C21 C22 1.480(10) .
C22 H19 0.9800 .
C22 H20 0.9800 .
C22 H21 0.9800 .
C24 C26 1.453(11) .
C24 C25 1.521(11) .
C25 H22 0.9800 .
C25 H23 0.9800 .
C25 H24 0.9800 .
C26 C27 1.403(12) .
C27 C28 1.371(13) .
C27 H25 0.9500 .
C28 C29 1.341(13) .
C28 H26 0.9500 .
C29 C30 1.368(12) .
C29 H27 0.9500 .
C30 H28 0.9500 .
C31 F2 1.502(14) 4_575
C32 F5 1.343(9) 4_565
