#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301907.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_4301907
loop_
_publ_author_name
'Louise N. Dawe'
'Konstantin V. Shuvaev'
'Laurence K. Thompson'
_publ_section_title
;
Magnetic [nxn] (n= 2-5) Grids by Directed Self-Assembly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3323
_journal_page_last               3341
_journal_paper_doi               10.1021/ic801078h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C140 H101.6 Cu16 F36 N96 O54.8 S12'
_chemical_formula_weight         6090.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.579(3)
_cell_length_b                   23.579(3)
_cell_length_c                   22.196(2)
_cell_measurement_reflns_used    22268
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      30.8486
_cell_measurement_theta_min      1.7272
_cell_volume                     12340(2)
_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      138(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26597
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.7983
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red-Brown
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6064
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
The Platon Squeeze procedure was applied to recover 640.9 electrons per 
unit cell in one void (total volume 3601.4 A3) that is 320.45 electrons 
per formula unit. An area of disperse electron density was present in the 
asymmetric unit prior to the application of Squeeze, which is a full occupancy 
triflate anion, though a good point atom model could not be achieved for this. 
The remaining electron density are solvent water molecules.  The application 
of Squeeze gave a good improvement in the data statistics and allowed for a 
full anisotropic refinement of the framework cationic structure.
PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         3.469
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         11965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.1133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3190
_refine_ls_wR_factor_ref         0.3400
_reflns_number_gt                8267
_reflns_number_total             11965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801078h_si_001_7.cif
_cod_data_source_block           shelxl_(21)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        12341(2)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C140 H101.60 Cu16 F36 N96 O54.80 S12'
_cod_database_code               4301907
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -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
Cu1 Cu 0.19042(4) 0.17083(4) 0.25662(3) 0.0557(3) Uani 1 1 d . . .
Cu2 Cu 0.03596(4) 0.12936(4) 0.19730(4) 0.0671(3) Uani 1 1 d . . .
Cu3 Cu 0.04689(4) 0.00940(4) 0.31770(4) 0.0651(3) Uani 1 1 d . . .
Cu4 Cu 0.02957(4) 0.28764(4) 0.15389(4) 0.0701(3) Uani 1 1 d . . .
S1 S 0.7255 0.5174 0.0212 0.277(4) Uani 1 1 d . . .
S2 S 0.7999 0.4587 0.2134 0.211(3) Uani 1 1 d . . .
F1 F 0.6930 0.6069 0.0864 0.341(10) Uani 1 1 d . . .
F2 F 0.7275 0.5455 0.1333 0.378(12) Uani 1 1 d . . .
F3 F 0.6404 0.5283 0.0942 0.340(11) Uani 1 1 d . . .
F4 F 0.8456 0.3961 0.2982 0.343(12) Uani 1 1 d . . .
F5 F 0.7950 0.3554 0.2425 0.322(11) Uani 1 1 d . . .
F6 F 0.8714 0.3792 0.2100 0.242(6) Uani 1 1 d . . .
O1 O 0.0113(2) 0.3690(2) 0.1997(2) 0.0709(13) Uani 1 1 d . . .
O2 O 0.0332(2) 0.1008(2) 0.2792(2) 0.0709(13) Uani 1 1 d . . .
O3 O 0.1191(2) 0.1397(2) 0.1906(2) 0.0744(14) Uani 1 1 d . . .
O4 O 0.3886(2) 0.2040(2) 0.1633(2) 0.0731(14) Uani 1 1 d . . .
O5 O 0.6846 0.5408 -0.0204 0.322(13) Uani 1 1 d . . .
O6 O 0.7895 0.5529 0.0136 0.133(3) Uani 1 1 d . . .
O7 O 0.7287 0.4524 0.0337 0.50(3) Uani 1 1 d . . .
O8 O 0.8517 0.5056 0.2141 0.180(5) Uani 1 1 d . . .
O9 O 0.7742 0.4449 0.1482 0.301(12) Uani 1 1 d . . .
O10 O 0.7634 0.4784 0.2595 0.224(7) Uani 1 1 d . . .
N1 N -0.0122(3) 0.5369(3) 0.1956(3) 0.0691(16) Uani 1 1 d . . .
N2 N -0.0476(5) 0.5973(3) 0.2739(4) 0.119(3) Uani 1 1 d . . .
N3 N -0.0477(9) 0.5019(6) 0.3472(6) 0.238(11) Uani 1 1 d . . .
H1 H -0.0476 0.4726 0.3718 0.286 Uiso 1 1 calc R . .
H2 H -0.0570 0.5357 0.3608 0.286 Uiso 1 1 calc R . .
N4 N -0.0199(3) 0.4510(3) 0.2629(3) 0.0714(16) Uani 1 1 d . . .
N5 N -0.0130(3) 0.4006(3) 0.2943(3) 0.0785(19) Uani 1 1 d . . .
N6 N 0.0169(3) 0.2628(3) 0.2396(3) 0.0660(15) Uani 1 1 d . . .
N7 N 0.0253(3) 0.2098(2) 0.2545(3) 0.0642(14) Uani 1 1 d . . .
N8 N 0.0415(3) 0.1209(3) 0.3809(3) 0.0686(16) Uani 1 1 d . . .
N9 N 0.0484(3) 0.0619(3) 0.3872(3) 0.0651(15) Uani 1 1 d . . .
N10 N 0.0630(3) 0.0832(3) 0.4882(3) 0.0720(16) Uani 1 1 d . . .
H3 H 0.0589 0.1199 0.4823 0.086 Uiso 1 1 calc R . .
H4 H 0.0701 0.0702 0.5246 0.086 Uiso 1 1 calc R . .
N11 N 0.0752(3) -0.0305(4) 0.5099(3) 0.088(2) Uani 1 1 d . . .
N12 N 0.0598(3) -0.0486(3) 0.4047(3) 0.085(2) Uani 1 1 d . . .
N13 N -0.0458(3) 0.1127(3) 0.1720(3) 0.0736(17) Uani 1 1 d . . .
N14 N -0.0999(4) 0.1143(5) 0.0834(4) 0.120(3) Uani 1 1 d . . .
N15 N -0.0020(4) 0.1398(5) 0.0197(4) 0.143(5) Uani 1 1 d . . .
H5 H 0.0294 0.1465 -0.0005 0.172 Uiso 1 1 calc R . .
H6 H -0.0344 0.1361 0.0004 0.172 Uiso 1 1 calc R . .
N16 N 0.0427(3) 0.1399(3) 0.1132(3) 0.0705(16) Uani 1 1 d . . .
N17 N 0.0960(3) 0.1511(3) 0.0892(3) 0.0739(17) Uani 1 1 d . . .
N18 N 0.2240(3) 0.1686(2) 0.1687(3) 0.0743(17) Uani 1 1 d . . .
N19 N 0.2788(3) 0.1798(3) 0.1628(3) 0.0689(15) Uani 1 1 d . . .
N20 N 0.3922(3) 0.1943(3) 0.0585(3) 0.0760(17) Uani 1 1 d . . .
N21 N 0.4487(3) 0.2041(3) 0.0718(3) 0.0772(18) Uani 1 1 d . . .
N22 N 0.4779(5) 0.2156(4) -0.0292(4) 0.118(3) Uani 1 1 d . . .
H7 H 0.4452 0.2067 -0.0459 0.141 Uiso 1 1 calc R . .
H8 H 0.5071 0.2247 -0.0519 0.141 Uiso 1 1 calc R . .
N23 N 0.5823(4) 0.2342(6) 0.0141(5) 0.146(5) Uani 1 1 d . . .
N24 N 0.5460(3) 0.2290(3) 0.1155(4) 0.088(2) Uani 1 1 d . . .
C1 C -0.0084(4) 0.5817(3) 0.1593(3) 0.074(2) Uani 1 1 d . . .
H9 H 0.0046 0.5768 0.1191 0.088 Uiso 1 1 calc R . .
C2 C -0.0232(6) 0.6361(4) 0.1797(5) 0.113(4) Uani 1 1 d . . .
H10 H -0.0193 0.6683 0.1542 0.136 Uiso 1 1 calc R . .
C3 C -0.0433(6) 0.6416(5) 0.2369(5) 0.110(4) Uani 1 1 d . . .
H11 H -0.0546 0.6780 0.2508 0.132 Uiso 1 1 calc R . .
C4 C -0.0321(4) 0.5474(4) 0.2517(4) 0.082(2) Uani 1 1 d . . .
C5 C -0.0343(5) 0.4953(4) 0.2910(5) 0.101(3) Uani 1 1 d . . .
C6 C 0.0006(4) 0.3621(3) 0.2570(4) 0.0715(19) Uani 1 1 d . . .
C7 C 0.0103(3) 0.3036(3) 0.2817(3) 0.0679(18) Uani 1 1 d . . .
C8 C 0.0097(4) 0.2907(4) 0.3414(4) 0.075(2) Uani 1 1 d . . .
H12 H 0.0014 0.3192 0.3702 0.090 Uiso 1 1 calc R . .
C9 C 0.0212(4) 0.2367(3) 0.3597(4) 0.077(2) Uani 1 1 d . . .
H13 H 0.0250 0.2271 0.4011 0.093 Uiso 1 1 calc R . .
C10 C 0.0270(3) 0.1955(3) 0.3127(3) 0.0654(17) Uani 1 1 d . . .
C11 C 0.0350(4) 0.1332(3) 0.3242(4) 0.071(2) Uani 1 1 d . . .
C12 C 0.0587(3) 0.0481(4) 0.4430(3) 0.0682(19) Uani 1 1 d . . .
C13 C 0.0649(3) -0.0132(4) 0.4545(4) 0.077(2) Uani 1 1 d . . .
C14 C 0.0804(4) -0.0877(5) 0.5181(5) 0.101(3) Uani 1 1 d . . .
H14 H 0.0862 -0.1020 0.5577 0.122 Uiso 1 1 calc R . .
C15 C 0.0777(5) -0.1230(5) 0.4732(6) 0.114(4) Uani 1 1 d . . .
H15 H 0.0818 -0.1625 0.4803 0.137 Uiso 1 1 calc R . .
C16 C 0.0691(4) -0.1039(4) 0.4169(5) 0.098(3) Uani 1 1 d . . .
H16 H 0.0697 -0.1303 0.3845 0.117 Uiso 1 1 calc R . .
C17 C -0.0911(4) 0.1016(5) 0.2069(6) 0.107(4) Uani 1 1 d . . .
H17 H -0.0887 0.0999 0.2496 0.128 Uiso 1 1 calc R . .
C18 C -0.1412(5) 0.0926(5) 0.1760(7) 0.117(4) Uani 1 1 d . . .
H18 H -0.1737 0.0796 0.1973 0.141 Uiso 1 1 calc R . .
C19 C -0.1445(6) 0.1014(9) 0.1202(8) 0.174(8) Uani 1 1 d . . .
H19 H -0.1810 0.0989 0.1022 0.209 Uiso 1 1 calc R . .
C20 C -0.0533(4) 0.1190(5) 0.1117(5) 0.097(3) Uani 1 1 d . . .
C21 C -0.0007(4) 0.1356(5) 0.0773(4) 0.093(3) Uani 1 1 d . . .
C22 C 0.1337(4) 0.1507(3) 0.1340(3) 0.0683(18) Uani 1 1 d . . .
C23 C 0.1918(4) 0.1610(3) 0.1209(4) 0.0691(19) Uani 1 1 d . . .
C24 C 0.2135(3) 0.1673(3) 0.0633(4) 0.0708(19) Uani 1 1 d . . .
H20 H 0.1894 0.1652 0.0290 0.085 Uiso 1 1 calc R . .
C25 C 0.2719(4) 0.1770(3) 0.0565(4) 0.077(2) Uani 1 1 d . . .
H21 H 0.2891 0.1788 0.0179 0.093 Uiso 1 1 calc R . .
C26 C 0.3020(4) 0.1836(3) 0.1069(4) 0.079(2) Uani 1 1 d . . .
C27 C 0.3665(4) 0.1965(3) 0.1090(4) 0.0700(19) Uani 1 1 d . . .
C28 C 0.4830(5) 0.2153(4) 0.0294(4) 0.094(3) Uani 1 1 d . . .
C29 C 0.5418(5) 0.2255(5) 0.0532(4) 0.097(3) Uani 1 1 d . . .
C30 C 0.6343(8) 0.2440(9) 0.0401(8) 0.180(8) Uani 1 1 d . . .
H22 H 0.6658 0.2518 0.0147 0.216 Uiso 1 1 calc R . .
C31 C 0.6428(5) 0.2430(8) 0.1025(7) 0.160(7) Uani 1 1 d . . .
H23 H 0.6798 0.2456 0.1192 0.192 Uiso 1 1 calc R . .
C32 C 0.5958(5) 0.2380(5) 0.1387(6) 0.110(3) Uani 1 1 d . . .
H24 H 0.5997 0.2413 0.1812 0.132 Uiso 1 1 calc R . .
C33 C 0.6999 0.5364 0.0721 0.287 Uiso 1 1 d . . .
C34 C 0.8246 0.3976 0.2414 0.221 Uiso 1 1 d . . .
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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
N18 Cu1 N19 145.5(2) . 6_566 ?
N18 Cu1 O4 130.7(2) . 6_566 ?
N19 Cu1 O4 73.1(2) 6_566 6_566 ?
N18 Cu1 O3 71.5(2) . . ?
N19 Cu1 O3 127.2(2) 6_566 . ?
O4 Cu1 O3 113.2(2) 6_566 . ?
N16 Cu2 O2 166.9(3) . . ?
N16 Cu2 O3 80.0(3) . . ?
O2 Cu2 O3 98.4(2) . . ?
N16 Cu2 N13 80.4(3) . . ?
O2 Cu2 N13 99.2(3) . . ?
O3 Cu2 N13 159.3(3) . . ?
N16 Cu2 N7 116.6(3) . . ?
O2 Cu2 N7 76.4(2) . . ?
O3 Cu2 N7 92.8(2) . . ?
N13 Cu2 N7 101.9(2) . . ?
N4 Cu3 N9 162.2(3) 8_656 . ?
N4 Cu3 O1 78.7(2) 8_656 8_656 ?
N9 Cu3 O1 96.7(2) . 8_656 ?
N4 Cu3 N1 78.6(3) 8_656 8_656 ?
N9 Cu3 N1 106.5(3) . 8_656 ?
O1 Cu3 N1 156.7(3) 8_656 8_656 ?
N4 Cu3 O2 89.7(2) 8_656 . ?
N9 Cu3 O2 73.2(2) . . ?
O1 Cu3 O2 92.6(2) 8_656 . ?
N1 Cu3 O2 92.5(2) 8_656 . ?
N4 Cu3 N12 123.0(3) 8_656 . ?
N9 Cu3 N12 74.0(3) . . ?
O1 Cu3 N12 92.4(2) 8_656 . ?
N1 Cu3 N12 95.5(3) 8_656 . ?
O2 Cu3 N12 147.2(3) . . ?
N21 Cu4 O4 80.0(3) 3 3 ?
N21 Cu4 N6 167.1(3) 3 . ?
O4 Cu4 N6 94.3(2) 3 . ?
N21 Cu4 N24 81.5(3) 3 3 ?
O4 Cu4 N24 160.1(3) 3 3 ?
N6 Cu4 N24 102.3(3) . 3 ?
N21 Cu4 O1 113.8(3) 3 . ?
O4 Cu4 O1 93.2(2) 3 . ?
N6 Cu4 O1 77.8(2) . . ?
N24 Cu4 O1 101.0(3) 3 . ?
C33 S1 O5 96.26 . . ?
C33 S1 O7 101.41 . . ?
O5 S1 O7 121.43 . . ?
C33 S1 O6 107.98 . . ?
O5 S1 O6 109.54 . . ?
O7 S1 O6 116.72 . . ?
O10 S2 O9 119.31 . . ?
O10 S2 O8 102.92 . . ?
O9 S2 O8 115.16 . . ?
O10 S2 C34 103.04 . . ?
O9 S2 C34 106.99 . . ?
O8 S2 C34 108.44 . . ?
C6 O1 Cu3 107.7(5) . 6_566 ?
C6 O1 Cu4 112.1(5) . . ?
Cu3 O1 Cu4 140.1(3) 6_566 . ?
C11 O2 Cu2 122.1(5) . . ?
C11 O2 Cu3 105.4(5) . . ?
Cu2 O2 Cu3 131.1(3) . . ?
C22 O3 Cu2 110.6(5) . . ?
C22 O3 Cu1 110.2(5) . . ?
Cu2 O3 Cu1 134.4(3) . . ?
C27 O4 Cu4 107.8(5) . 3 ?
C27 O4 Cu1 116.6(5) . 8_656 ?
Cu4 O4 Cu1 134.7(3) 3 8_656 ?
C1 N1 C4 115.7(7) . . ?
C1 N1 Cu3 131.0(6) . 6_566 ?
C4 N1 Cu3 113.2(5) . 6_566 ?
C4 N2 C3 116.5(10) . . ?
C5 N4 N5 119.4(7) . . ?
C5 N4 Cu3 122.4(6) . 6_566 ?
N5 N4 Cu3 116.7(5) . 6_566 ?
C6 N5 N4 108.2(6) . . ?
N7 N6 C7 121.6(6) . . ?
N7 N6 Cu4 119.7(5) . . ?
C7 N6 Cu4 117.6(5) . . ?
N6 N7 C10 119.3(6) . . ?
N6 N7 Cu2 131.7(5) . . ?
C10 N7 Cu2 108.9(4) . . ?
C11 N8 N9 109.2(6) . . ?
C12 N9 N8 111.2(7) . . ?
C12 N9 Cu3 126.1(6) . . ?
N8 N9 Cu3 122.7(4) . . ?
C13 N11 C14 116.7(9) . . ?
C16 N12 C13 114.1(8) . . ?
C16 N12 Cu3 137.4(7) . . ?
C13 N12 Cu3 108.1(5) . . ?
C17 N13 C20 119.1(9) . . ?
C17 N13 Cu2 128.8(7) . . ?
C20 N13 Cu2 111.8(6) . . ?
C20 N14 C19 112.9(11) . . ?
C21 N16 N17 119.4(7) . . ?
C21 N16 Cu2 121.9(6) . . ?
N17 N16 Cu2 118.7(5) . . ?
C22 N17 N16 108.4(6) . . ?
C23 N18 N19 120.7(8) . . ?
C23 N18 Cu1 122.2(6) . . ?
N19 N18 Cu1 116.9(5) . . ?
N18 N19 C26 119.7(7) . . ?
N18 N19 Cu1 118.6(5) . 8_656 ?
C26 N19 Cu1 121.8(6) . 8_656 ?
C27 N20 N21 105.3(7) . . ?
C28 N21 N20 119.4(8) . . ?
C28 N21 Cu4 121.1(7) . 3 ?
N20 N21 Cu4 118.7(5) . 3 ?
C29 N23 C30 113.5(12) . . ?
C32 N24 C29 118.0(9) . . ?
C32 N24 Cu4 131.5(8) . 3 ?
C29 N24 Cu4 110.3(6) . 3 ?
N1 C1 C2 120.9(8) . . ?
C3 C2 C1 118.2(9) . . ?
N2 C3 C2 121.8(12) . . ?
N2 C4 N1 126.8(8) . . ?
N2 C4 C5 119.9(8) . . ?
N1 C4 C5 113.2(8) . . ?
N4 C5 N3 129.8(9) . . ?
N4 C5 C4 112.3(8) . . ?
N3 C5 C4 117.8(10) . . ?
N5 C6 O1 126.5(7) . . ?
N5 C6 C7 117.1(7) . . ?
O1 C6 C7 116.2(7) . . ?
N6 C7 C8 121.0(7) . . ?
N6 C7 C6 114.8(6) . . ?
C8 C7 C6 124.1(8) . . ?
C7 C8 C9 120.0(8) . . ?
C8 C9 C10 115.7(7) . . ?
N7 C10 C9 122.1(7) . . ?
N7 C10 C11 114.4(7) . . ?
C9 C10 C11 123.5(7) . . ?
O2 C11 N8 129.5(7) . . ?
O2 C11 C10 117.1(7) . . ?
N8 C11 C10 113.3(7) . . ?
N9 C12 N10 126.0(8) . . ?
N9 C12 C13 115.3(8) . . ?
N10 C12 C13 118.7(7) . . ?
N11 C13 N12 124.8(8) . . ?
N11 C13 C12 119.0(9) . . ?
N12 C13 C12 116.2(7) . . ?
C15 C14 N11 121.6(9) . . ?
C14 C15 C16 120.5(10) . . ?
C15 C16 N12 122.2(11) . . ?
N13 C17 C18 115.0(12) . . ?
C19 C18 C17 121.0(14) . . ?
C18 C19 N14 125.3(12) . . ?
N14 C20 N13 126.2(10) . . ?
N14 C20 C21 118.9(10) . . ?
N13 C20 C21 114.8(8) . . ?
N15 C21 N16 128.6(10) . . ?
N15 C21 C20 120.3(9) . . ?
N16 C21 C20 111.0(8) . . ?
O3 C22 N17 122.3(7) . . ?
O3 C22 C23 118.5(7) . . ?
N17 C22 C23 119.2(7) . . ?
N18 C23 C24 121.0(8) . . ?
N18 C23 C22 114.5(8) . . ?
C24 C23 C22 124.3(7) . . ?
C23 C24 C25 118.6(8) . . ?
C26 C25 C24 116.9(8) . . ?
C25 C26 N19 122.9(9) . . ?
C25 C26 C27 124.8(8) . . ?
N19 C26 C27 112.4(7) . . ?
N20 C27 O4 128.1(8) . . ?
N20 C27 C26 115.6(7) . . ?
O4 C27 C26 116.0(7) . . ?
N21 C28 N22 132.9(10) . . ?
N21 C28 C29 111.2(9) . . ?
N22 C28 C29 115.7(9) . . ?
N23 C29 N24 126.8(10) . . ?
N23 C29 C28 117.8(10) . . ?
N24 C29 C28 115.1(8) . . ?
N23 C30 C31 122.7(13) . . ?
C32 C31 C30 117.8(13) . . ?
N24 C32 C31 120.6(12) . . ?
S1 C33 F3 130.31 . . ?
S1 C33 F2 126.84 . . ?
F3 C33 F2 97.25 . . ?
S1 C33 F1 121.4 . . ?
F3 C33 F1 88.51 . . ?
F2 C33 F1 74.71 . . ?
F5 C34 F4 99.77 . . ?
F5 C34 F6 102.28 . . ?
F4 C34 F6 99.79 . . ?
F5 C34 S2 120.81 . . ?
F4 C34 S2 119.68 . . ?
F6 C34 S2 111.26 . . ?
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
Cu1 N18 2.107(8) . ?
Cu1 N19 2.161(7) 6_566 ?
Cu1 O4 2.286(5) 6_566 ?
Cu1 O3 2.348(5) . ?
Cu2 N16 1.890(7) . ?
Cu2 O2 1.941(5) . ?
Cu2 O3 1.982(6) . ?
Cu2 N13 2.047(7) . ?
Cu2 N7 2.296(6) . ?
Cu3 N4 1.918(7) 8_656 ?
Cu3 N9 1.978(7) . ?
Cu3 O1 2.021(5) 8_656 ?
Cu3 N1 2.061(6) 8_656 ?
Cu3 O2 2.340(5) . ?
Cu3 N12 2.386(7) . ?
Cu4 N21 1.903(7) 3 ?
Cu4 O4 1.952(6) 3 ?
Cu4 N6 2.013(6) . ?
Cu4 N24 2.014(7) 3 ?
Cu4 O1 2.213(6) . ?
S1 C33 1.35700 . ?
S1 O5 1.44466 . ?
S1 O7 1.55937 . ?
S1 O6 1.73389 . ?
S2 O10 1.41544 . ?
S2 O9 1.60232 . ?
S2 O8 1.64771 . ?
S2 C34 1.67362 . ?
F1 C33 1.70015 . ?
F2 C33 1.52144 . ?
F3 C33 1.49845 . ?
F4 C34 1.35495 . ?
F5 C34 1.21565 . ?
F6 C34 1.37538 . ?
O1 C6 1.306(9) . ?
O1 Cu3 2.022(5) 6_566 ?
O2 C11 1.257(10) . ?
O3 C22 1.327(9) . ?
O4 C27 1.325(10) . ?
O4 Cu4 1.952(6) 3 ?
O4 Cu1 2.286(5) 8_656 ?
N1 C1 1.332(10) . ?
N1 C4 1.353(11) . ?
N1 Cu3 2.061(6) 6_566 ?
N2 C4 1.326(12) . ?
N2 C3 1.333(13) . ?
N3 C5 1.297(15) . ?
N4 C5 1.263(12) . ?
N4 N5 1.387(9) . ?
N4 Cu3 1.918(7) 6_566 ?
N5 C6 1.271(10) . ?
N6 N7 1.308(8) . ?
N6 C7 1.351(10) . ?
N7 C10 1.334(9) . ?
N8 C11 1.302(10) . ?
N8 N9 1.408(9) . ?
N9 C12 1.303(9) . ?
N10 C12 1.305(10) . ?
N11 C13 1.317(10) . ?
N11 C14 1.366(14) . ?
N12 C16 1.350(11) . ?
N12 C13 1.391(12) . ?
N13 C17 1.344(12) . ?
N13 C20 1.357(11) . ?
N14 C20 1.270(12) . ?
N14 C19 1.366(18) . ?
N15 C21 1.283(12) . ?
N16 C21 1.299(11) . ?
N16 N17 1.390(10) . ?
N17 C22 1.334(10) . ?
N18 C23 1.317(10) . ?
N18 N19 1.325(10) . ?
N19 C26 1.360(11) . ?
N19 Cu1 2.161(7) 8_656 ?
N20 C27 1.276(10) . ?
N20 N21 1.383(10) . ?
N21 C28 1.268(11) . ?
N21 Cu4 1.903(7) 3 ?
N22 C28 1.307(12) . ?
N23 C29 1.307(12) . ?
N23 C30 1.37(2) . ?
N24 C32 1.300(13) . ?
N24 C29 1.388(12) . ?
N24 Cu4 2.014(7) 3 ?
C1 C2 1.405(14) . ?
C2 C3 1.361(17) . ?
C4 C5 1.508(11) . ?
C6 C7 1.501(11) . ?
C7 C8 1.359(11) . ?
C8 C9 1.363(12) . ?
C9 C10 1.433(11) . ?
C10 C11 1.504(11) . ?
C12 C13 1.476(12) . ?
C14 C15 1.300(16) . ?
C15 C16 1.344(15) . ?
C17 C18 1.383(15) . ?
C18 C19 1.259(19) . ?
C20 C21 1.509(15) . ?
C22 C23 1.421(12) . ?
C23 C24 1.386(12) . ?
C24 C25 1.403(12) . ?
C25 C26 1.334(12) . ?
C26 C27 1.551(13) . ?
C28 C29 1.503(15) . ?
C30 C31 1.40(2) . ?
C31 C32 1.374(16) . ?
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
1 0.001 -0.001 -0.002 3601.4 640.9
