#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:00:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180022 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/16/7031603.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_7031603
loop_
_publ_author_name
'Shi, Zhi-Qiang'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, crystal structures, and optical properties of five metal
 complexes constructed from a V-shaped thiophene-containing ligand and
 different dicarboxylate ligands.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13250
_journal_page_last               13258
_journal_paper_doi               10.1039/c4dt01400f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C52 H28 Co2 F12 N4 O8 S'
_chemical_formula_sum            'C52 H28 Co2 F12 N4 O8 S'
_chemical_formula_weight         1214.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 116.683(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.3754(8)
_cell_length_b                   7.4218(4)
_cell_length_c                   23.9485(10)
_cell_measurement_reflns_used    6719
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.57
_cell_volume                     2600.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18953
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_correction_T_min  0.8115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0660P)²+0.0300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                4093
_reflns_number_total             4599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01400f2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7031601--7031605.cif.
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7031603
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Co1 Co 0.558471(15) 0.65636(3) 0.515713(11) 0.02243(11) Uani 1 1 d .
S1 S 1.0000 1.60350(10) 0.7500 0.0490(2) Uani 1 2 d S
F1 F 0.91144(10) -0.0086(2) 0.80856(8) 0.0641(4) Uani 1 1 d .
F2 F 0.82644(10) -0.2248(2) 0.80893(7) 0.0579(4) Uani 1 1 d .
F3 F 0.94364(10) -0.1506(2) 0.89336(8) 0.0647(5) Uani 1 1 d .
F4 F 0.94287(9) 0.2501(2) 0.89445(7) 0.0647(5) Uani 1 1 d .
F5 F 0.83019(11) 0.31955(19) 0.91308(7) 0.0547(4) Uani 1 1 d .
F6 F 0.91880(10) 0.1037(2) 0.96260(6) 0.0638(4) Uani 1 1 d .
O1 O 0.61304(9) 0.51773(18) 0.59907(6) 0.0346(3) Uani 1 1 d .
O2 O 0.52326(10) 0.2745(2) 0.57357(6) 0.0368(3) Uani 1 1 d .
O3 O 0.60915(10) -0.4440(2) 0.98070(7) 0.0412(4) Uani 1 1 d .
O4 O 0.51709(10) -0.2044(2) 0.95164(7) 0.0408(4) Uani 1 1 d .
N1 N 0.67357(10) 0.8104(2) 0.53961(7) 0.0261(4) Uani 1 1 d .
N2 N 0.78200(10) 1.0069(2) 0.58977(7) 0.0293(4) Uani 1 1 d .
C1 C 0.58916(13) 0.3679(3) 0.61130(9) 0.0280(4) Uani 1 1 d .
C2 C 0.64486(13) 0.2922(3) 0.67534(9) 0.0295(4) Uani 1 1 d .
C3 C 0.62767(14) 0.1211(3) 0.69040(10) 0.0338(5) Uani 1 1 d .
H3 H 0.5797 0.0539 0.6610 0.041 Uiso 1 1 calc R
C4 C 0.68097(14) 0.0493(3) 0.74869(9) 0.0348(5) Uani 1 1 d .
H4 H 0.6679 -0.0655 0.7580 0.042 Uiso 1 1 calc R
C5 C 0.75350(14) 0.1442(3) 0.79362(9) 0.0301(5) Uani 1 1 d .
C6 C 0.77075(15) 0.3171(3) 0.77840(10) 0.0390(5) Uani 1 1 d .
H6 H 0.8189 0.3844 0.8076 0.047 Uiso 1 1 calc R
C7 C 0.71636(15) 0.3881(3) 0.72008(10) 0.0377(5) Uani 1 1 d .
H7 H 0.7283 0.5038 0.7107 0.045 Uiso 1 1 calc R
C8 C 0.81397(13) 0.0500(3) 0.85602(9) 0.0324(5) Uani 1 1 d .
C9 C 0.87384(15) -0.0851(4) 0.84179(11) 0.0449(6) Uani 1 1 d .
C10 C 0.87694(15) 0.1802(3) 0.90643(11) 0.0446(6) Uani 1 1 d .
C11 C 0.75517(13) -0.0446(3) 0.88301(9) 0.0314(5) Uani 1 1 d .
C12 C 0.77734(16) -0.2114(3) 0.91208(13) 0.0483(6) Uani 1 1 d .
H12 H 0.8294 -0.2713 0.9157 0.058 Uiso 1 1 calc R
C13 C 0.72291(17) -0.2889(3) 0.93564(13) 0.0492(6) Uani 1 1 d .
H13 H 0.7380 -0.4020 0.9542 0.059 Uiso 1 1 calc R
C14 C 0.64635(13) -0.2019(3) 0.93229(9) 0.0316(4) Uani 1 1 d .
C15 C 0.62612(13) -0.0328(3) 0.90540(9) 0.0306(4) Uani 1 1 d .
H15 H 0.5762 0.0302 0.9040 0.037 Uiso 1 1 calc R
C16 C 0.67961(14) 0.0433(3) 0.88053(10) 0.0325(5) Uani 1 1 d .
H16 H 0.6642 0.1561 0.8618 0.039 Uiso 1 1 calc R
C17 C 0.58608(14) -0.2899(3) 0.95652(9) 0.0324(5) Uani 1 1 d .
C18 C 0.74506(13) 0.7792(3) 0.52621(10) 0.0334(5) Uani 1 1 d .
H18 H 0.7469 0.6888 0.4999 0.040 Uiso 1 1 calc R
C19 C 0.81241(14) 0.8987(3) 0.55662(10) 0.0370(5) Uani 1 1 d .
H19 H 0.8683 0.9062 0.5554 0.044 Uiso 1 1 calc R
C20 C 0.69774(13) 0.9491(3) 0.57695(9) 0.0323(5) Uani 1 1 d .
H20 H 0.6610 1.0018 0.5928 0.039 Uiso 1 1 calc R
C21 C 0.83188(13) 1.1550(3) 0.62921(10) 0.0294(4) Uani 1 1 d .
C22 C 0.80209(15) 1.3290(3) 0.60979(10) 0.0389(5) Uani 1 1 d .
H22 H 0.7496 1.3482 0.5726 0.047 Uiso 1 1 calc R
C23 C 0.84966(15) 1.4724(3) 0.64523(10) 0.0420(5) Uani 1 1 d .
H23 H 0.8296 1.5897 0.6330 0.050 Uiso 1 1 calc R
C24 C 0.92865(14) 1.4391(3) 0.69991(9) 0.0335(5) Uani 1 1 d .
C25 C 0.95851(12) 1.2645(3) 0.72048(9) 0.0266(4) Uani 1 1 d .
C26 C 0.90852(12) 1.1200(3) 0.68413(9) 0.0269(4) Uani 1 1 d .
H26 H 0.9266 1.0020 0.6968 0.032 Uiso 1 1 calc R
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
O2 Co1 O4 92.86(6) 3_666 2_666
O2 Co1 N1 104.07(6) 3_666 .
O4 Co1 N1 104.62(7) 2_666 .
O2 Co1 O1 161.57(6) 3_666 .
O4 Co1 O1 87.42(6) 2_666 .
N1 Co1 O1 93.65(6) . .
O2 Co1 O3 87.78(6) 3_666 4
O4 Co1 O3 161.72(7) 2_666 4
N1 Co1 O3 92.91(6) . 4
O1 Co1 O3 86.30(6) . 4
O2 Co1 Co1 83.18(4) 3_666 3_666
O4 Co1 Co1 93.58(5) 2_666 3_666
N1 Co1 Co1 159.87(5) . 3_666
O1 Co1 Co1 78.42(4) . 3_666
O3 Co1 Co1 68.34(4) 4 3_666
C24 S1 C24 91.07(14) . 2_756
C1 O1 Co1 128.56(13) . .
C1 O2 Co1 124.64(13) . 3_666
C17 O3 Co1 139.97(13) . 4_556
C17 O4 Co1 112.79(14) . 2_646
C20 N1 C18 105.48(16) . .
C20 N1 Co1 126.07(13) . .
C18 N1 Co1 128.06(13) . .
C20 N2 C19 106.47(16) . .
C20 N2 C21 128.02(17) . .
C19 N2 C21 125.50(16) . .
O1 C1 O2 125.18(18) . .
O1 C1 C2 117.42(18) . .
O2 C1 C2 117.38(17) . .
C7 C2 C3 118.22(19) . .
C7 C2 C1 121.09(18) . .
C3 C2 C1 120.65(18) . .
C4 C3 C2 120.58(19) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 121.48(19) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 C6 117.91(18) . .
C4 C5 C8 118.42(17) . .
C6 C5 C8 123.57(18) . .
C7 C6 C5 120.0(2) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C2 C7 C6 121.8(2) . .
C2 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C10 C8 C5 113.00(17) . .
C10 C8 C9 108.35(18) . .
C5 C8 C9 106.03(17) . .
C10 C8 C11 106.40(17) . .
C5 C8 C11 111.19(15) . .
C9 C8 C11 111.94(17) . .
F2 C9 F1 106.5(2) . .
F2 C9 F3 107.1(2) . .
F1 C9 F3 105.85(18) . .
F2 C9 C8 112.29(18) . .
F1 C9 C8 111.4(2) . .
F3 C9 C8 113.3(2) . .
F6 C10 F5 105.8(2) . .
F6 C10 F4 106.42(18) . .
F5 C10 F4 106.5(2) . .
F6 C10 C8 112.78(19) . .
F5 C10 C8 111.32(18) . .
F4 C10 C8 113.5(2) . .
C16 C11 C12 118.19(18) . .
C16 C11 C8 118.88(17) . .
C12 C11 C8 122.87(18) . .
C13 C12 C11 120.5(2) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 121.3(2) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C13 C14 C15 118.26(19) . .
C13 C14 C17 120.80(19) . .
C15 C14 C17 120.94(18) . .
C14 C15 C16 120.43(18) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C11 C16 C15 121.30(19) . .
C11 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
O4 C17 O3 124.98(18) . .
O4 C17 C14 117.69(19) . .
O3 C17 C14 117.33(18) . .
C19 C18 N1 110.00(18) . .
C19 C18 H18 125.0 . .
N1 C18 H18 125.0 . .
C18 C19 N2 106.08(17) . .
C18 C19 H19 127.0 . .
N2 C19 H19 127.0 . .
N1 C20 N2 111.94(18) . .
N1 C20 H20 124.0 . .
N2 C20 H20 124.0 . .
C26 C21 C22 122.02(19) . .
C26 C21 N2 119.23(17) . .
C22 C21 N2 118.73(18) . .
C23 C22 C21 120.08(19) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 118.50(19) . .
C22 C23 H23 120.7 . .
C24 C23 H23 120.7 . .
C23 C24 C25 121.93(19) . .
C23 C24 S1 125.28(16) . .
C25 C24 S1 112.78(15) . .
C26 C25 C24 118.73(17) . .
C26 C25 C25 129.60(11) . 2_756
C24 C25 C25 111.67(11) . 2_756
C21 C26 C25 118.70(18) . .
C21 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0140(14) 3_666
Co1 O4 2.0196(14) 2_666
Co1 N1 2.0539(15) .
Co1 O1 2.0592(13) .
Co1 O3 2.1216(14) 4
Co1 Co1 2.8855(5) 3_666
S1 C24 1.742(2) .
S1 C24 1.742(2) 2_756
F1 C9 1.332(2) .
F2 C9 1.322(3) .
F3 C9 1.342(3) .
F4 C10 1.340(3) .
F5 C10 1.338(3) .
F6 C10 1.332(3) .
O1 C1 1.256(2) .
O2 C1 1.259(2) .
O2 Co1 2.0140(14) 3_666
O3 C17 1.260(3) .
O3 Co1 2.1215(14) 4_556
O4 C17 1.255(3) .
O4 Co1 2.0196(14) 2_646
N1 C20 1.303(2) .
N1 C18 1.365(2) .
N2 C20 1.342(2) .
N2 C19 1.371(3) .
N2 C21 1.440(2) .
C1 C2 1.498(3) .
C2 C7 1.378(3) .
C2 C3 1.383(3) .
C3 C4 1.379(3) .
C3 H3 0.9300 .
C4 C5 1.385(3) .
C4 H4 0.9300 .
C5 C6 1.397(3) .
C5 C8 1.541(3) .
C6 C7 1.380(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C10 1.528(3) .
C8 C9 1.543(3) .
C8 C11 1.548(3) .
C11 C16 1.376(3) .
C11 C12 1.386(3) .
C12 C13 1.377(3) .
C12 H12 0.9300 .
C13 C14 1.380(3) .
C13 H13 0.9300 .
C14 C15 1.381(3) .
C14 C17 1.501(3) .
C15 C16 1.382(3) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C18 C19 1.346(3) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C26 1.375(3) .
C21 C22 1.385(3) .
C22 C23 1.366(3) .
C22 H22 0.9300 .
C23 C24 1.389(3) .
C23 H23 0.9300 .
C24 C25 1.394(3) .
C25 C26 1.392(3) .
C25 C25 1.456(4) 2_756
C26 H26 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
O2 Co1 O1 C1 4.7(3) 3_666 .
O4 Co1 O1 C1 96.02(16) 2_666 .
N1 Co1 O1 C1 -159.49(16) . .
O3 Co1 O1 C1 -66.80(17) 4 .
Co1 Co1 O1 C1 1.83(15) 3_666 .
O2 Co1 N1 C20 107.55(17) 3_666 .
O4 Co1 N1 C20 10.73(18) 2_666 .
O1 Co1 N1 C20 -77.55(17) . .
O3 Co1 N1 C20 -164.02(17) 4 .
Co1 Co1 N1 C20 -143.29(15) 3_666 .
O2 Co1 N1 C18 -80.57(18) 3_666 .
O4 Co1 N1 C18 -177.39(16) 2_666 .
O1 Co1 N1 C18 94.33(17) . .
O3 Co1 N1 C18 7.86(17) 4 .
Co1 Co1 N1 C18 28.6(3) 3_666 .
Co1 O1 C1 O2 -2.1(3) . .
Co1 O1 C1 C2 176.28(12) . .
Co1 O2 C1 O1 0.6(3) 3_666 .
Co1 O2 C1 C2 -177.79(13) 3_666 .
O1 C1 C2 C7 3.5(3) . .
O2 C1 C2 C7 -177.94(19) . .
O1 C1 C2 C3 -174.29(19) . .
O2 C1 C2 C3 4.2(3) . .
C7 C2 C3 C4 -0.1(3) . .
C1 C2 C3 C4 177.80(19) . .
C2 C3 C4 C5 -0.6(3) . .
C3 C4 C5 C6 0.7(3) . .
C3 C4 C5 C8 -175.8(2) . .
C4 C5 C6 C7 -0.1(3) . .
C8 C5 C6 C7 176.2(2) . .
C3 C2 C7 C6 0.7(3) . .
C1 C2 C7 C6 -177.2(2) . .
C5 C6 C7 C2 -0.6(4) . .
C4 C5 C8 C10 -166.92(19) . .
C6 C5 C8 C10 16.8(3) . .
C4 C5 C8 C9 74.5(2) . .
C6 C5 C8 C9 -101.8(2) . .
C4 C5 C8 C11 -47.3(3) . .
C6 C5 C8 C11 136.3(2) . .
C10 C8 C9 F2 166.49(17) . .
C5 C8 C9 F2 -71.9(2) . .
C11 C8 C9 F2 49.5(2) . .
C10 C8 C9 F1 -74.2(2) . .
C5 C8 C9 F1 47.4(2) . .
C11 C8 C9 F1 168.82(18) . .
C10 C8 C9 F3 45.1(2) . .
C5 C8 C9 F3 166.63(18) . .
C11 C8 C9 F3 -72.0(2) . .
C5 C8 C10 F6 170.48(19) . .
C9 C8 C10 F6 -72.3(2) . .
C11 C8 C10 F6 48.2(2) . .
C5 C8 C10 F5 51.8(2) . .
C9 C8 C10 F5 168.96(17) . .
C11 C8 C10 F5 -70.5(2) . .
C5 C8 C10 F4 -68.4(2) . .
C9 C8 C10 F4 48.8(2) . .
C11 C8 C10 F4 169.30(18) . .
C10 C8 C11 C16 81.3(2) . .
C5 C8 C11 C16 -42.1(3) . .
C9 C8 C11 C16 -160.5(2) . .
C10 C8 C11 C12 -95.9(3) . .
C5 C8 C11 C12 140.7(2) . .
C9 C8 C11 C12 22.3(3) . .
C16 C11 C12 C13 2.4(4) . .
C8 C11 C12 C13 179.6(2) . .
C11 C12 C13 C14 -1.4(4) . .
C12 C13 C14 C15 -1.0(4) . .
C12 C13 C14 C17 178.3(2) . .
C13 C14 C15 C16 2.4(3) . .
C17 C14 C15 C16 -176.87(19) . .
C12 C11 C16 C15 -0.9(3) . .
C8 C11 C16 C15 -178.27(18) . .
C14 C15 C16 C11 -1.4(3) . .
Co1 O4 C17 O3 -2.1(3) 2_646 .
Co1 O4 C17 C14 178.49(14) 2_646 .
Co1 O3 C17 O4 8.0(4) 4_556 .
Co1 O3 C17 C14 -172.61(15) 4_556 .
C13 C14 C17 O4 -179.4(2) . .
C15 C14 C17 O4 -0.2(3) . .
C13 C14 C17 O3 1.1(3) . .
C15 C14 C17 O3 -179.68(19) . .
C20 N1 C18 C19 0.9(2) . .
Co1 N1 C18 C19 -172.25(15) . .
N1 C18 C19 N2 0.0(2) . .
C20 N2 C19 C18 -0.9(2) . .
C21 N2 C19 C18 -179.75(19) . .
C18 N1 C20 N2 -1.5(2) . .
Co1 N1 C20 N2 171.82(13) . .
C19 N2 C20 N1 1.6(2) . .
C21 N2 C20 N1 -179.61(18) . .
C20 N2 C21 C26 112.3(2) . .
C19 N2 C21 C26 -69.1(3) . .
C20 N2 C21 C22 -69.2(3) . .
C19 N2 C21 C22 109.5(2) . .
C26 C21 C22 C23 0.6(4) . .
N2 C21 C22 C23 -177.9(2) . .
C21 C22 C23 C24 1.2(4) . .
C22 C23 C24 C25 -2.3(4) . .
C22 C23 C24 S1 178.15(18) . .
C24 S1 C24 C23 179.2(3) 2_756 .
C24 S1 C24 C25 -0.35(10) 2_756 .
C23 C24 C25 C26 1.6(3) . .
S1 C24 C25 C26 -178.86(15) . .
C23 C24 C25 C25 -178.7(2) . 2_756
S1 C24 C25 C25 0.9(3) . 2_756
C22 C21 C26 C25 -1.4(3) . .
N2 C21 C26 C25 177.13(17) . .
C24 C25 C26 C21 0.3(3) . .
C25 C25 C26 C21 -179.5(2) 2_756 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.139 0.750 137 24 ' '
2 0.750 0.008 0.250 137 24 ' '
3 0.000 0.500 0.000 52 2 ' '
4 0.500 0.500 0.500 52 2 ' '
