#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:10:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180469 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/38/7213883.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_7213883
loop_
_publ_author_name
'Shi, Zhi-Qiang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, structures, and photoluminescent properties of a series of
 metal--organic frameworks constructed by
 5,5′-bis(1H-imidazol-1-yl)-2,2′-bithiophene and various
 carboxylate ligands
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              900
_journal_paper_doi               10.1039/c3ce41966e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C31 H18 Co F6 N4 O4 S2'
_chemical_formula_sum            'C31 H18 Co F6 N4 O4 S2'
_chemical_formula_weight         747.54
_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                94.4540(10)
_cell_angle_beta                 98.6490(10)
_cell_angle_gamma                91.2890(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2077(6)
_cell_length_b                   10.5027(6)
_cell_length_c                   14.5086(9)
_cell_measurement_reflns_used    3424
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.32
_cell_volume                     1532.19(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10228
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_correction_T_min  0.8002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.522
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0688P)²+0.0369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                4735
_reflns_number_total             6723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41966e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7213883
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.92179(4) 0.60125(4) 0.18701(3) 0.04227(15) Uani 1 1 d . . 1
F1 F 0.4659(2) 0.52748(19) 0.61572(17) 0.0638(6) Uani 1 1 d . A 1
F2 F 0.37086(19) 0.6608(2) 0.52495(15) 0.0650(6) Uani 1 1 d . A 1
F3 F 0.3227(2) 0.6563(2) 0.66260(18) 0.0720(7) Uani 1 1 d . A 1
F4 F 0.39088(19) 0.9044(2) 0.58773(15) 0.0607(6) Uani 1 1 d . A 1
F5 F 0.4207(2) 0.8922(2) 0.73591(16) 0.0678(6) Uani 1 1 d . A 1
F6 F 0.5747(2) 0.96910(19) 0.66975(17) 0.0650(6) Uani 1 1 d . A 1
N1 N 1.1169(2) 0.6626(3) 0.21018(19) 0.0443(6) Uani 1 1 d . . 1
N2 N 1.3044(2) 0.7469(3) 0.1818(2) 0.0451(6) Uani 1 1 d . . 1
N3 N 0.9028(3) 0.4083(3) 0.1900(2) 0.0489(7) Uani 1 1 d . . 1
N4 N 0.9123(3) 0.2198(3) 0.2448(2) 0.0494(7) Uani 1 1 d . . 1
O1 O 0.9571(2) 0.5935(2) 0.36222(17) 0.0529(6) Uani 1 1 d . B 1
O2 O 0.8059(2) 0.6892(2) 0.26870(17) 0.0533(6) Uani 1 1 d . . 1
O3 O 0.8409(8) 0.6107(8) 1.0604(5) 0.0600(17) Uani 0.50 1 d PDU . 1
O4 O 0.9177(5) 0.8114(6) 1.0529(3) 0.0693(16) Uani 0.50 1 d PDU . 1
O3' O 0.8874(8) 0.6631(10) 1.0532(6) 0.076(3) Uani 0.50 1 d PD . 2
O4' O 0.7120(7) 0.5538(7) 1.0675(4) 0.087(2) Uani 0.50 1 d PD . 2
S1 S 1.33586(7) 0.92827(9) 0.06396(6) 0.0479(2) Uani 1 1 d . . .
S2 S 0.93569(9) 0.16341(9) 0.42394(7) 0.0511(2) Uani 1 1 d . . .
C1 C 0.8531(3) 0.6550(3) 0.3490(2) 0.0438(7) Uani 1 1 d . . .
C2 C 0.7794(3) 0.6860(3) 0.4285(2) 0.0360(6) Uani 1 1 d . B .
C3 C 0.6888(3) 0.7826(3) 0.4252(2) 0.0451(8) Uani 1 1 d . . .
H3 H 0.6769 0.8314 0.3740 0.054 Uiso 1 1 calc R B .
C4 C 0.6166(3) 0.8069(3) 0.4967(2) 0.0439(7) Uani 1 1 d . B .
H4 H 0.5576 0.8732 0.4936 0.053 Uiso 1 1 calc R . .
C5 C 0.6297(3) 0.7347(3) 0.5734(2) 0.0323(6) Uani 1 1 d . . .
C6 C 0.7227(3) 0.6386(3) 0.5771(2) 0.0364(6) Uani 1 1 d . B .
H6 H 0.7346 0.5897 0.6284 0.044 Uiso 1 1 calc R . .
C7 C 0.7968(3) 0.6151(3) 0.5061(2) 0.0376(7) Uani 1 1 d . . .
H7 H 0.8588 0.5514 0.5101 0.045 Uiso 1 1 calc R B .
C8 C 0.5384(3) 0.7434(3) 0.6483(2) 0.0355(6) Uani 1 1 d U . .
C9 C 0.6260(16) 0.724(2) 0.7422(16) 0.042(3) Uani 0.50 1 d PU . 1
C10 C 0.5878(8) 0.6477(12) 0.8089(9) 0.053(2) Uani 0.50 1 d PU . 1
H10 H 0.5085 0.6000 0.7946 0.064 Uiso 0.50 1 calc PR . 1
C11 C 0.6664(9) 0.6408(9) 0.8983(6) 0.0486(18) Uani 0.50 1 d PU . 1
H11 H 0.6414 0.5851 0.9399 0.058 Uiso 0.50 1 calc PR . 1
C12 C 0.7780(8) 0.7162(9) 0.9221(6) 0.0434(15) Uani 0.50 1 d PDU . 1
C13 C 0.8167(7) 0.7959(8) 0.8585(5) 0.0416(14) Uani 0.50 1 d PU . 1
H13 H 0.8933 0.8471 0.8753 0.050 Uiso 0.50 1 calc PR . 1
C14 C 0.7427(11) 0.8009(9) 0.7692(7) 0.0419(18) Uani 0.50 1 d PU . 1
H14 H 0.7705 0.8552 0.7278 0.050 Uiso 0.50 1 calc PR . 1
C15 C 0.8515(8) 0.7172(9) 1.0179(5) 0.0553(19) Uani 0.50 1 d PDU . 1
C16 C 0.4238(3) 0.6471(3) 0.6130(3) 0.0484(8) Uani 1 1 d . . .
C17 C 0.4811(3) 0.8783(3) 0.6602(2) 0.0445(7) Uani 1 1 d . . .
C18 C 1.2108(3) 0.6585(3) 0.2875(2) 0.0475(8) Uani 1 1 d . . .
H18 H 1.1969 0.6254 0.3430 0.057 Uiso 1 1 calc R . 1
C19 C 1.3273(3) 0.7098(3) 0.2714(3) 0.0525(9) Uani 1 1 d . . .
H19 H 1.4067 0.7182 0.3126 0.063 Uiso 1 1 calc R C 1
C20 C 1.1761(3) 0.7160(4) 0.1484(2) 0.0503(8) Uani 1 1 d . . .
H20 H 1.1349 0.7308 0.0887 0.060 Uiso 1 1 calc R . 1
C21 C 1.3946(3) 0.8108(3) 0.1341(2) 0.0440(7) Uani 1 1 d . . .
C22 C 1.5245(3) 0.7968(4) 0.1381(3) 0.0557(9) Uani 1 1 d . . .
H22 H 1.5730 0.7399 0.1746 0.067 Uiso 1 1 calc R . .
C23 C 1.5801(3) 0.8788(4) 0.0801(3) 0.0566(9) Uani 1 1 d . . .
H23 H 1.6696 0.8807 0.0744 0.068 Uiso 1 1 calc R . .
C24 C 1.4911(3) 0.9541(3) 0.0336(2) 0.0431(7) Uani 1 1 d . . .
C25 C 0.9490(3) 0.3434(3) 0.2600(3) 0.0471(8) Uani 1 1 d . . .
H25 H 1.0015 0.3791 0.3143 0.057 Uiso 1 1 calc R . 1
C26 C 0.8361(4) 0.2039(4) 0.1576(3) 0.0687(11) Uani 1 1 d . . .
H26 H 0.7957 0.1284 0.1278 0.082 Uiso 1 1 calc R . 1
C27 C 0.8322(4) 0.3194(4) 0.1248(3) 0.0637(10) Uani 1 1 d . . .
H27 H 0.7884 0.3374 0.0665 0.076 Uiso 1 1 calc R D 1
C28 C 0.9443(3) 0.1254(3) 0.3083(3) 0.0498(8) Uani 1 1 d . . .
C29 C 0.9838(4) 0.0062(4) 0.2903(3) 0.0684(11) Uani 1 1 d . . .
H29 H 0.9923 -0.0300 0.2310 0.082 Uiso 1 1 calc R . .
C30 C 1.0107(5) -0.0570(4) 0.3731(3) 0.0679(11) Uani 1 1 d . . .
H30 H 1.0396 -0.1403 0.3740 0.081 Uiso 1 1 calc R . .
C31 C 0.9907(3) 0.0145(3) 0.4513(3) 0.0492(8) Uani 1 1 d . . .
C9' C 0.5995(13) 0.7108(19) 0.7481(14) 0.035(2) Uani 0.50 1 d PU . 2
C10' C 0.5362(8) 0.6325(11) 0.8015(8) 0.0477(18) Uani 0.50 1 d PU . 2
H10' H 0.4519 0.5979 0.7785 0.057 Uiso 0.50 1 calc PR . 2
C11' C 0.5982(9) 0.6056(9) 0.8890(5) 0.0570(17) Uani 0.50 1 d PU . 2
H11' H 0.5555 0.5542 0.9255 0.068 Uiso 0.50 1 calc PR . 2
C12' C 0.7264(11) 0.6570(12) 0.9221(6) 0.055(2) Uani 0.50 1 d PU . 2
C13' C 0.7863(8) 0.7296(10) 0.8709(7) 0.0533(17) Uani 0.50 1 d PU . 2
H13' H 0.8708 0.7636 0.8940 0.064 Uiso 0.50 1 calc PR . 2
C14' C 0.7255(11) 0.7571(10) 0.7818(7) 0.046(2) Uani 0.50 1 d PU . 2
H14' H 0.7706 0.8068 0.7456 0.056 Uiso 0.50 1 calc PR . 2
C15' C 0.7786(8) 0.6196(9) 1.0218(6) 0.0589(18) Uani 0.50 1 d PDU . 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'
O O 0.0106 0.0060 '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'
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
O3 Co1 O2 107.6(2) 1_554 .
O3 Co1 N3 97.3(3) 1_554 .
O2 Co1 N3 110.46(11) . .
O3 Co1 N1 112.7(3) 1_554 .
O2 Co1 N1 115.64(11) . .
N3 Co1 N1 111.61(11) . .
C20 N1 C18 105.8(3) . .
C20 N1 Co1 124.0(2) . .
C18 N1 Co1 130.2(2) . .
C20 N2 C19 106.5(3) . .
C20 N2 C21 125.9(3) . .
C19 N2 C21 127.5(3) . .
C25 N3 C27 105.0(3) . .
C25 N3 Co1 125.5(2) . .
C27 N3 Co1 129.4(2) . .
C25 N4 C26 107.0(3) . .
C25 N4 C28 125.6(3) . .
C26 N4 C28 127.4(3) . .
C1 O2 Co1 102.1(2) . .
C15 O3 Co1 120.7(7) . 1_556
C21 S1 C24 91.14(15) . .
C28 S2 C31 90.76(18) . .
O1 C1 O2 122.0(3) . .
O1 C1 C2 119.4(3) . .
O2 C1 C2 118.5(3) . .
C3 C2 C7 118.8(3) . .
C3 C2 C1 120.9(3) . .
C7 C2 C1 120.3(3) . .
C4 C3 C2 120.7(3) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 121.4(3) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 C6 117.7(3) . .
C4 C5 C8 124.0(3) . .
C6 C5 C8 117.9(2) . .
C7 C6 C5 121.0(3) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C2 120.4(3) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C9' C8 C16 107.5(6) . .
C9' C8 C5 116.7(6) . .
C16 C8 C5 105.7(3) . .
C9' C8 C17 106.0(8) . .
C16 C8 C17 108.6(2) . .
C5 C8 C17 112.0(2) . .
C16 C8 C9 118.1(7) . .
C5 C8 C9 106.6(7) . .
C17 C8 C9 106.0(9) . .
C10 C9 C14 116.8(16) . .
C10 C9 C8 123.8(12) . .
C14 C9 C8 118.6(14) . .
C9 C10 C11 122.2(10) . .
C9 C10 H10 118.9 . .
C11 C10 H10 118.9 . .
C12 C11 C10 119.4(8) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C12 C13 119.8(7) . .
C11 C12 C15 118.8(8) . .
C13 C12 C15 121.2(8) . .
C12 C13 C14 121.5(7) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C13 C14 C9 120.2(11) . .
C13 C14 H14 119.9 . .
C9 C14 H14 119.9 . .
O4 C15 O3 124.0(8) . .
O4 C15 C12 120.1(8) . .
O3 C15 C12 116.0(8) . .
F2 C16 F1 106.9(3) . .
F2 C16 F3 105.6(3) . .
F1 C16 F3 107.4(3) . .
F2 C16 C8 112.3(3) . .
F1 C16 C8 110.5(3) . .
F3 C16 C8 113.8(3) . .
F6 C17 F5 107.0(3) . .
F6 C17 F4 106.6(3) . .
F5 C17 F4 106.1(3) . .
F6 C17 C8 111.7(3) . .
F5 C17 C8 111.7(3) . .
F4 C17 C8 113.3(3) . .
C19 C18 N1 109.9(3) . .
C19 C18 H18 125.0 . .
N1 C18 H18 125.0 . .
C18 C19 N2 106.1(3) . .
C18 C19 H19 127.0 . .
N2 C19 H19 127.0 . .
N1 C20 N2 111.7(3) . .
N1 C20 H20 124.1 . .
N2 C20 H20 124.1 . .
C22 C21 N2 128.8(3) . .
C22 C21 S1 112.7(3) . .
N2 C21 S1 118.4(2) . .
C21 C22 C23 111.8(3) . .
C21 C22 H22 124.1 . .
C23 C22 H22 124.1 . .
C24 C23 C22 114.0(3) . .
C24 C23 H23 123.0 . .
C22 C23 H23 123.0 . .
C23 C24 C24 130.2(4) . 2_875
C23 C24 S1 110.2(2) . .
C24 C24 S1 119.7(3) 2_875 .
N3 C25 N4 112.1(3) . .
N3 C25 H25 124.0 . .
N4 C25 H25 124.0 . .
C27 C26 N4 105.8(3) . .
C27 C26 H26 127.1 . .
N4 C26 H26 127.1 . .
C26 C27 N3 110.2(3) . .
C26 C27 H27 124.9 . .
N3 C27 H27 124.9 . .
C29 C28 N4 128.3(4) . .
C29 C28 S2 113.5(3) . .
N4 C28 S2 118.2(3) . .
C28 C29 C30 111.1(4) . .
C28 C29 H29 124.4 . .
C30 C29 H29 124.4 . .
C31 C30 C29 114.0(4) . .
C31 C30 H30 123.0 . .
C29 C30 H30 123.0 . .
C30 C31 C31 130.7(4) . 2_756
C30 C31 S2 110.6(3) . .
C31 C31 S2 118.7(4) 2_756 .
C14' C9' C10' 119.1(14) . .
C14' C9' C8 117.4(12) . .
C10' C9' C8 123.5(11) . .
C11' C10' C9' 120.2(10) . .
C11' C10' H10' 119.9 . .
C9' C10' H10' 119.9 . .
C10' C11' C12' 119.1(8) . .
C10' C11' H11' 120.4 . .
C12' C11' H11' 120.4 . .
C13' C12' C11' 120.5(8) . .
C13' C12' C15' 127.6(10) . .
C11' C12' C15' 112.0(9) . .
C12' C13' C14' 121.2(9) . .
C12' C13' H13' 119.4 . .
C14' C13' H13' 119.4 . .
C9' C14' C13' 119.9(11) . .
C9' C14' H14' 120.0 . .
C13' C14' H14' 120.0 . .
O3' C15' O4' 122.5(10) . .
O3' C15' C12' 114.1(9) . .
O4' C15' C12' 123.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.908(7) 1_554
Co1 O2 1.989(2) .
Co1 N3 2.036(3) .
Co1 N1 2.049(3) .
F1 C16 1.339(4) .
F2 C16 1.330(4) .
F3 C16 1.344(4) .
F4 C17 1.339(4) .
F5 C17 1.339(4) .
F6 C17 1.319(4) .
N1 C20 1.308(4) .
N1 C18 1.366(4) .
N2 C20 1.350(4) .
N2 C19 1.374(4) .
N2 C21 1.419(4) .
N3 C25 1.303(4) .
N3 C27 1.383(5) .
N4 C25 1.335(4) .
N4 C26 1.378(5) .
N4 C28 1.416(4) .
O1 C1 1.253(4) .
O2 C1 1.274(4) .
O3 C15 1.328(11) .
O3 Co1 1.908(7) 1_556
O4 C15 1.218(10) .
O3' C15' 1.201(10) .
O4' C15' 1.251(9) .
S1 C21 1.721(3) .
S1 C24 1.729(3) .
S2 C28 1.710(4) .
S2 C31 1.728(3) .
C1 C2 1.489(4) .
C2 C3 1.387(4) .
C2 C7 1.389(4) .
C3 C4 1.371(4) .
C3 H3 0.9300 .
C4 C5 1.387(4) .
C4 H4 0.9300 .
C5 C6 1.399(4) .
C5 C8 1.532(4) .
C6 C7 1.378(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9' 1.56(2) .
C8 C16 1.530(4) .
C8 C17 1.553(4) .
C8 C9 1.54(2) .
C9 C10 1.39(2) .
C9 C14 1.413(19) .
C10 C11 1.428(15) .
C10 H10 0.9300 .
C11 C12 1.358(11) .
C11 H11 0.9300 .
C12 C13 1.387(10) .
C12 C15 1.475(10) .
C13 C14 1.403(12) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C18 C19 1.353(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.331(4) .
C22 C23 1.416(5) .
C22 H22 0.9300 .
C23 C24 1.355(5) .
C23 H23 0.9300 .
C24 C24 1.450(6) 2_875
C25 H25 0.9300 .
C26 C27 1.336(6) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.342(5) .
C29 C30 1.412(6) .
C29 H29 0.9300 .
C30 C31 1.355(5) .
C30 H30 0.9300 .
C31 C31 1.454(7) 2_756
C9' C14' 1.369(18) .
C9' C10' 1.386(19) .
C10' C11' 1.384(12) .
C10' H10' 0.9300 .
C11' C12' 1.405(13) .
C11' H11' 0.9300 .
C12' C13' 1.308(15) .
C12' C15' 1.548(13) .
C13' C14' 1.402(14) .
C13' H13' 0.9300 .
C14' H14' 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Co1 N1 C20 7.3(4) 1_554 .
O2 Co1 N1 C20 -117.0(3) . .
N3 Co1 N1 C20 115.6(3) . .
O3 Co1 N1 C18 -172.6(4) 1_554 .
O2 Co1 N1 C18 63.1(3) . .
N3 Co1 N1 C18 -64.3(3) . .
O3 Co1 N3 C25 175.8(4) 1_554 .
O2 Co1 N3 C25 -72.3(3) . .
N1 Co1 N3 C25 57.8(3) . .
O3 Co1 N3 C27 -9.7(4) 1_554 .
O2 Co1 N3 C27 102.1(3) . .
N1 Co1 N3 C27 -127.8(3) . .
O3 Co1 O2 C1 167.3(3) 1_554 .
N3 Co1 O2 C1 62.1(2) . .
N1 Co1 O2 C1 -65.8(2) . .
Co1 O2 C1 O1 7.1(4) . .
Co1 O2 C1 C2 -170.9(2) . .
O1 C1 C2 C3 161.1(3) . .
O2 C1 C2 C3 -20.8(4) . .
O1 C1 C2 C7 -21.2(4) . .
O2 C1 C2 C7 156.8(3) . .
C7 C2 C3 C4 -0.7(5) . .
C1 C2 C3 C4 177.0(3) . .
C2 C3 C4 C5 -1.2(5) . .
C3 C4 C5 C6 2.1(5) . .
C3 C4 C5 C8 -170.6(3) . .
C4 C5 C6 C7 -1.1(4) . .
C8 C5 C6 C7 172.0(3) . .
C5 C6 C7 C2 -0.7(4) . .
C3 C2 C7 C6 1.6(4) . .
C1 C2 C7 C6 -176.0(3) . .
C4 C5 C8 C9' -151.7(9) . .
C6 C5 C8 C9' 35.6(9) . .
C4 C5 C8 C16 88.9(3) . .
C6 C5 C8 C16 -83.8(3) . .
C4 C5 C8 C17 -29.2(4) . .
C6 C5 C8 C17 158.1(3) . .
C4 C5 C8 C9 -144.7(9) . .
C6 C5 C8 C9 42.6(9) . .
C9' C8 C9 C10 12(6) . .
C16 C8 C9 C10 -19(2) . .
C5 C8 C9 C10 -137.1(15) . .
C17 C8 C9 C10 103.4(17) . .
C9' C8 C9 C14 -158(9) . .
C16 C8 C9 C14 171.4(11) . .
C5 C8 C9 C14 52.8(17) . .
C17 C8 C9 C14 -66.7(16) . .
C14 C9 C10 C11 -4(2) . .
C8 C9 C10 C11 -174.3(13) . .
C9 C10 C11 C12 4.2(18) . .
C10 C11 C12 C13 -2.0(14) . .
C10 C11 C12 C15 174.3(9) . .
C11 C12 C13 C14 0.1(13) . .
C15 C12 C13 C14 -176.1(8) . .
C12 C13 C14 C9 -0.1(17) . .
C10 C9 C14 C13 2(2) . .
C8 C9 C14 C13 172.8(11) . .
Co1 O3 C15 O4 4.4(12) 1_556 .
Co1 O3 C15 C12 -176.3(6) 1_556 .
C11 C12 C15 O4 -152.6(9) . .
C13 C12 C15 O4 23.7(12) . .
C11 C12 C15 O3 28.1(11) . .
C13 C12 C15 O3 -155.6(8) . .
C9' C8 C16 F2 -175.3(7) . .
C5 C8 C16 F2 -49.9(3) . .
C17 C8 C16 F2 70.4(3) . .
C9 C8 C16 F2 -168.9(9) . .
C9' C8 C16 F1 -56.0(8) . .
C5 C8 C16 F1 69.3(3) . .
C17 C8 C16 F1 -170.3(3) . .
C9 C8 C16 F1 -49.7(10) . .
C9' C8 C16 F3 64.8(8) . .
C5 C8 C16 F3 -169.8(3) . .
C17 C8 C16 F3 -49.5(4) . .
C9 C8 C16 F3 71.2(9) . .
C9' C8 C17 F6 79.0(6) . .
C16 C8 C17 F6 -165.7(3) . .
C5 C8 C17 F6 -49.4(3) . .
C9 C8 C17 F6 66.4(7) . .
C9' C8 C17 F5 -40.8(6) . .
C16 C8 C17 F5 74.5(3) . .
C5 C8 C17 F5 -169.2(2) . .
C9 C8 C17 F5 -53.3(7) . .
C9' C8 C17 F4 -160.6(6) . .
C16 C8 C17 F4 -45.3(4) . .
C5 C8 C17 F4 71.0(3) . .
C9 C8 C17 F4 -173.1(6) . .
C20 N1 C18 C19 -0.1(4) . .
Co1 N1 C18 C19 179.8(3) . .
N1 C18 C19 N2 0.2(4) . .
C20 N2 C19 C18 -0.2(4) . .
C21 N2 C19 C18 177.1(3) . .
C18 N1 C20 N2 0.0(4) . .
Co1 N1 C20 N2 -179.9(2) . .
C19 N2 C20 N1 0.1(4) . .
C21 N2 C20 N1 -177.2(3) . .
C20 N2 C21 C22 -146.7(4) . .
C19 N2 C21 C22 36.5(6) . .
C20 N2 C21 S1 36.3(5) . .
C19 N2 C21 S1 -140.5(3) . .
C24 S1 C21 C22 3.1(3) . .
C24 S1 C21 N2 -179.4(3) . .
N2 C21 C22 C23 -179.7(3) . .
S1 C21 C22 C23 -2.6(4) . .
C21 C22 C23 C24 0.4(5) . .
C22 C23 C24 C24 -177.7(4) . 2_875
C22 C23 C24 S1 1.9(4) . .
C21 S1 C24 C23 -2.8(3) . .
C21 S1 C24 C24 176.9(4) . 2_875
C27 N3 C25 N4 -0.6(4) . .
Co1 N3 C25 N4 175.0(2) . .
C26 N4 C25 N3 0.0(4) . .
C28 N4 C25 N3 -178.6(3) . .
C25 N4 C26 C27 0.5(5) . .
C28 N4 C26 C27 179.2(4) . .
N4 C26 C27 N3 -0.9(5) . .
C25 N3 C27 C26 0.9(5) . .
Co1 N3 C27 C26 -174.4(3) . .
C25 N4 C28 C29 -137.0(4) . .
C26 N4 C28 C29 44.6(6) . .
C25 N4 C28 S2 41.9(4) . .
C26 N4 C28 S2 -136.5(3) . .
C31 S2 C28 C29 1.2(3) . .
C31 S2 C28 N4 -177.9(3) . .
N4 C28 C29 C30 177.9(4) . .
S2 C28 C29 C30 -1.1(5) . .
C28 C29 C30 C31 0.3(5) . .
C29 C30 C31 C31 -178.7(4) . 2_756
C29 C30 C31 S2 0.6(5) . .
C28 S2 C31 C30 -1.0(3) . .
C28 S2 C31 C31 178.4(4) . 2_756
C16 C8 C9' C14' 160.5(12) . .
C5 C8 C9' C14' 42.1(17) . .
C17 C8 C9' C14' -83.5(14) . .
C9 C8 C9' C14' 8(6) . .
C16 C8 C9' C10' -15.8(17) . .
C5 C8 C9' C10' -134.2(13) . .
C17 C8 C9' C10' 100.2(15) . .
C9 C8 C9' C10' -168(9) . .
C14' C9' C10' C11' 2(2) . .
C8 C9' C10' C11' 178.5(12) . .
C9' C10' C11' C12' -1.0(17) . .
C10' C11' C12' C13' 0.2(14) . .
C10' C11' C12' C15' 178.7(8) . .
C11' C12' C13' C14' -0.7(15) . .
C15' C12' C13' C14' -178.9(9) . .
C10' C9' C14' C13' -3(2) . .
C8 C9' C14' C13' -179.2(11) . .
C12' C13' C14' C9' 2.0(18) . .
C13' C12' C15' O3' -0.7(15) . .
C11' C12' C15' O3' -179.1(9) . .
C13' C12' C15' O4' 176.8(10) . .
C11' C12' C15' O4' -1.5(13) . .
