#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:28:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179112 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307475.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_4307475
loop_
_publ_author_name
'James Britten'
'Nigel G. R. Hearns'
'Kathryn E. Preuss'
'John F. Richardson'
'Sofi Bin-Salamon'
_publ_contact_author_address
;
Department of Chemistry
University of Guelph
Guelph, Ontario N1G 2W1, Canada
;
_publ_contact_author_email       kpreuss@uoguelph.ca
_publ_contact_author_fax         '001 519 766-1499'
_publ_contact_author_name        'Professor Dr. Kathryn E. Preuss'
_publ_contact_author_phone       '001 519 824-4120 x56711'
_publ_section_title
;
Mn(II) and Cu(II) Complexes of a Dithiadiazolyl Radical Ligand:
Monomer/Dimer Equilibria in Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3934
_journal_page_last               3945
_journal_paper_doi               10.1021/ic0619456
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C16 H6 Cu F12 N3 O4 S2'
_chemical_formula_sum            'C16 H6 Cu F12 N3 O4 S2'
_chemical_formula_weight         659.93
_chemical_name_systematic
;
[4-(2-pyridyl)-1,2,4,5-dithiadiazolyl]-bis(hexafluoroacetylacetonate)
copper(II) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.975(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3999(19)
_cell_length_b                   30.749(6)
_cell_length_c                   15.537(3)
_cell_measurement_reflns_used    5198
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.56
_cell_volume                     4447.3(15)
_computing_cell_refinement       'SAINT 6.22 (Bruker, 2001)'
_computing_data_collection       'SMART 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT 6.22 (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_sigmaI/netI    0.1462
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39738
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.731
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         10536
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.0785
_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)+(0.0987P)²+14.6270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2201
_reflns_number_gt                5739
_reflns_number_total             10536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0619456-file001_1.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4307475
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.75058(9) 0.06056(3) 0.21612(5) 0.0174(2) Uani 1 1 d . . .
S11 S 0.59555(18) 0.09978(5) 0.37619(11) 0.0180(4) Uani 1 1 d . . .
S12 S 0.52273(17) 0.05884(5) 0.46835(11) 0.0173(4) Uani 1 1 d . . .
F11 F 1.2378(5) 0.11261(18) 0.3328(3) 0.0545(14) Uani 1 1 d . . .
F12 F 1.1293(12) 0.1685(2) 0.2816(8) 0.213(7) Uani 1 1 d . . .
F13 F 1.2731(8) 0.1338(3) 0.2130(5) 0.114(3) Uani 1 1 d . . .
F14 F 0.9295(7) 0.03922(17) -0.0482(3) 0.0645(17) Uani 1 1 d . . .
F15 F 0.7835(7) 0.0942(2) -0.0550(3) 0.0693(17) Uani 1 1 d . . .
F16 F 1.0094(7) 0.1032(2) -0.0475(4) 0.077(2) Uani 1 1 d . . .
F17 F 0.8351(7) 0.1956(2) 0.1363(6) 0.094(2) Uani 1 1 d . . .
F18 F 0.6707(7) 0.21164(18) 0.2101(5) 0.082(2) Uani 1 1 d . . .
F19 F 0.6267(8) 0.21320(19) 0.0765(5) 0.090(2) Uani 1 1 d . . .
F110 F 0.2950(6) 0.04516(19) 0.0210(4) 0.0653(17) Uani 1 1 d . . .
F111 F 0.4399(8) 0.0585(3) -0.0657(4) 0.134(4) Uani 1 1 d . . .
F112 F 0.3113(7) 0.1064(2) -0.0346(5) 0.085(2) Uani 1 1 d . . .
O11 O 0.9796(5) 0.08307(18) 0.2725(3) 0.0365(14) Uani 1 1 d . . .
O12 O 0.8332(5) 0.05405(16) 0.1080(3) 0.0279(12) Uani 1 1 d . . .
O13 O 0.7197(5) 0.12298(15) 0.2055(3) 0.0221(11) Uani 1 1 d . . .
O14 O 0.5363(5) 0.05564(16) 0.1295(3) 0.0264(11) Uani 1 1 d . . .
N11 N 0.6640(6) 0.05970(18) 0.3269(3) 0.0183(12) Uani 1 1 d . . .
N12 N 0.5886(5) 0.01411(17) 0.4312(3) 0.0152(11) Uani 1 1 d . . .
N13 N 0.7780(6) -0.00260(17) 0.2483(3) 0.0172(12) Uani 1 1 d . . .
C11 C 0.6540(7) 0.0201(2) 0.3630(4) 0.0178(14) Uani 1 1 d . . .
C12 C 0.7221(6) -0.0157(2) 0.3199(4) 0.0143(13) Uani 1 1 d . . .
C13 C 0.7349(7) -0.0577(2) 0.3507(4) 0.0192(14) Uani 1 1 d . . .
H13 H 0.6971 -0.0659 0.4020 0.023 Uiso 1 1 calc R . .
C14 C 0.8048(8) -0.0877(2) 0.3047(5) 0.0246(16) Uani 1 1 d . . .
H14 H 0.8132 -0.1171 0.3231 0.030 Uiso 1 1 calc R . .
C15 C 0.8622(7) -0.0743(2) 0.2314(4) 0.0220(15) Uani 1 1 d . . .
H15 H 0.9130 -0.0942 0.2001 0.026 Uiso 1 1 calc R . .
C16 C 0.8442(7) -0.0318(2) 0.2049(4) 0.0216(15) Uani 1 1 d . . .
H16 H 0.8806 -0.0229 0.1535 0.026 Uiso 1 1 calc R . .
C17 C 1.0435(9) 0.1039(3) 0.2205(5) 0.041(2) Uani 1 1 d . . .
C18 C 1.0254(8) 0.1035(3) 0.1290(5) 0.038(2) Uani 1 1 d . . .
H18 H 1.0869 0.1210 0.0999 0.046 Uiso 1 1 calc R . .
C19 C 0.9208(9) 0.0784(3) 0.0794(5) 0.0350(19) Uani 1 1 d . . .
C110 C 1.1701(11) 0.1318(3) 0.2661(6) 0.045(2) Uani 1 1 d . . .
C111 C 0.9140(8) 0.0788(3) -0.0171(5) 0.0302(18) Uani 1 1 d . . .
C112 C 0.6552(10) 0.1434(3) 0.1429(6) 0.042(2) Uani 1 1 d . . .
C113 C 0.5506(9) 0.1289(3) 0.0758(5) 0.037(2) Uani 1 1 d . . .
H113 H 0.5132 0.1484 0.0309 0.044 Uiso 1 1 calc R . .
C114 C 0.4990(9) 0.0844(3) 0.0743(5) 0.037(2) Uani 1 1 d . . .
C115 C 0.6984(9) 0.1908(3) 0.1379(6) 0.040(2) Uani 1 1 d . . .
C116 C 0.3885(8) 0.0732(3) 0.0004(5) 0.0296(18) Uani 1 1 d . . .
Cu2 Cu 0.21108(9) 0.36787(3) 0.15243(5) 0.0182(2) Uani 1 1 d . A .
S21 S 0.37453(18) 0.38238(6) -0.01780(11) 0.0195(4) Uani 1 1 d . A .
S22 S 0.46245(18) 0.44241(6) -0.04463(11) 0.0196(4) Uani 1 1 d . A .
O21 O 0.4058(5) 0.34923(16) 0.2445(3) 0.0289(12) Uani 1 1 d . . .
O22 O 0.1009(5) 0.34335(16) 0.2383(3) 0.0294(12) Uani 1 1 d . . .
O23 O 0.2456(5) 0.31343(15) 0.0922(3) 0.0227(11) Uani 1 1 d . . .
O24 O -0.0048(6) 0.36342(17) 0.0577(4) 0.0437(16) Uani 1 1 d . . .
N21 N 0.3164(6) 0.40022(18) 0.0695(3) 0.0174(12) Uani 1 1 d . . .
N22 N 0.4048(6) 0.46823(17) 0.0374(3) 0.0177(12) Uani 1 1 d . . .
N23 N 0.1990(6) 0.42867(17) 0.1995(3) 0.0172(12) Uani 1 1 d . . .
C21 C 0.3362(7) 0.4432(2) 0.0855(4) 0.0145(13) Uani 1 1 d . A .
C22 C 0.2689(7) 0.4596(2) 0.1605(4) 0.0146(13) Uani 1 1 d . A .
C23 C 0.2759(7) 0.5020(2) 0.1877(4) 0.0208(15) Uani 1 1 d . . .
H23 H 0.3274 0.5232 0.1598 0.025 Uiso 1 1 calc R A .
C24 C 0.2052(7) 0.5133(2) 0.2578(4) 0.0232(15) Uani 1 1 d . A .
H24 H 0.2073 0.5424 0.2784 0.028 Uiso 1 1 calc R . .
C25 C 0.1320(8) 0.4816(2) 0.2966(4) 0.0230(16) Uani 1 1 d . . .
H25 H 0.0821 0.4888 0.3438 0.028 Uiso 1 1 calc R A .
C26 C 0.1316(8) 0.4398(2) 0.2670(4) 0.0236(15) Uani 1 1 d . A .
H26 H 0.0825 0.4181 0.2948 0.028 Uiso 1 1 calc R . .
C27 C 0.3921(14) 0.3181(4) 0.2897(9) 0.025(3) Uiso 0.575(4) 1 d P A -1
C28 C 0.2670(13) 0.2983(4) 0.3146(8) 0.025(3) Uiso 0.575(4) 1 d P A -1
H28 H 0.2777 0.2740 0.3524 0.030 Uiso 0.575(4) 1 calc PR A -1
C29 C 0.1308(13) 0.3135(4) 0.2854(8) 0.024(3) Uiso 0.575(4) 1 d P A -1
C210 C 0.5390(12) 0.2983(3) 0.3236(7) 0.025(3) Uiso 0.575(4) 1 d PD A -1
F211 F 0.5335(15) 0.2581(3) 0.3571(8) 0.049(4) Uiso 0.575(4) 1 d PD A -1
F212 F 0.6065(12) 0.3229(3) 0.3888(6) 0.060(3) Uiso 0.575(4) 1 d PD A -1
F213 F 0.6218(11) 0.2974(3) 0.2607(5) 0.070(3) Uiso 0.575(4) 1 d PD A -1
C211 C 0.0032(12) 0.2942(3) 0.3239(7) 0.0259(17) Uiso 0.575(4) 1 d PD A -1
F214 F -0.0613(11) 0.3246(3) 0.3668(6) 0.039(3) Uiso 0.575(4) 1 d PD A -1
F215 F 0.0424(10) 0.2611(3) 0.3780(6) 0.062(3) Uiso 0.575(4) 1 d PD A -1
F216 F -0.0970(10) 0.2794(3) 0.2621(5) 0.063(3) Uiso 0.575(4) 1 d PD A -1
C212 C 0.1609(13) 0.2827(4) 0.0730(8) 0.024(3) Uiso 0.575(4) 1 d P A -1
C213 C 0.0123(13) 0.2850(4) 0.0535(8) 0.025(3) Uiso 0.575(4) 1 d P A -1
H213 H -0.0420 0.2588 0.0469 0.030 Uiso 0.575(4) 1 calc PR A -1
C214 C -0.0580(13) 0.3244(4) 0.0434(9) 0.023(3) Uiso 0.575(4) 1 d P A -1
C215 C 0.2372(10) 0.2375(4) 0.0767(6) 0.0271(19) Uiso 0.575(4) 1 d PD A -1
F217 F 0.3153(9) 0.2348(3) 0.0110(5) 0.036(2) Uiso 0.575(4) 1 d PD A -1
F218 F 0.1425(7) 0.2050(3) 0.0684(5) 0.042(2) Uiso 0.575(4) 1 d PD A -1
F219 F 0.3253(8) 0.2327(3) 0.1508(4) 0.039(2) Uiso 0.575(4) 1 d PD A -1
C216 C -0.2246(12) 0.3232(3) 0.0270(6) 0.021(3) Uiso 0.575(4) 1 d PD A -1
F220 F -0.2792(8) 0.3627(2) 0.0060(5) 0.028(2) Uiso 0.575(4) 1 d PD A -1
F221 F -0.2727(9) 0.2959(3) -0.0384(5) 0.049(2) Uiso 0.575(4) 1 d PD A -1
F222 F -0.2750(9) 0.3089(2) 0.0978(4) 0.043(2) Uiso 0.575(4) 1 d PD A -1
C37 C 0.4322(18) 0.3071(6) 0.2614(11) 0.022(4) Uiso 0.425(4) 1 d P A -2
C38 C 0.3759(16) 0.2723(5) 0.2078(9) 0.017(3) Uiso 0.425(4) 1 d P A -2
H38 H 0.3931 0.2433 0.2275 0.020 Uiso 0.425(4) 1 calc PR A -2
C39 C 0.2957(18) 0.2795(6) 0.1268(11) 0.027(4) Uiso 0.425(4) 1 d P A -2
C310 C 0.5172(13) 0.2973(4) 0.3514(9) 0.025(4) Uiso 0.425(4) 1 d PD A -2
F311 F 0.5580(17) 0.2562(3) 0.3481(11) 0.048(6) Uiso 0.425(4) 1 d PD A -2
F312 F 0.6342(10) 0.3223(3) 0.3615(7) 0.027(3) Uiso 0.425(4) 1 d PD A -2
F313 F 0.4380(10) 0.3037(3) 0.4131(7) 0.042(3) Uiso 0.425(4) 1 d PD A -2
C311 C 0.2539(12) 0.2401(4) 0.0668(8) 0.0271(19) Uiso 0.425(4) 1 d PD A -2
F317 F 0.2996(11) 0.2469(4) -0.0101(6) 0.033(3) Uiso 0.425(4) 1 d PD A -2
F318 F 0.3123(11) 0.2031(3) 0.1001(7) 0.048(3) Uiso 0.425(4) 1 d PD A -2
F319 F 0.1117(9) 0.2350(4) 0.0523(7) 0.049(3) Uiso 0.425(4) 1 d PD A -2
C312 C 0.0139(17) 0.3161(5) 0.2358(10) 0.018(3) Uiso 0.425(4) 1 d P A -2
C313 C -0.0764(19) 0.3073(6) 0.1603(11) 0.031(4) Uiso 0.425(4) 1 d P A -2
H313 H -0.1382 0.2827 0.1586 0.037 Uiso 0.425(4) 1 calc PR A -2
C314 C -0.0807(18) 0.3338(6) 0.0844(12) 0.024(4) Uiso 0.425(4) 1 d P A -2
C315 C 0.0028(13) 0.2900(4) 0.3194(9) 0.0259(17) Uiso 0.425(4) 1 d PD A -2
F314 F -0.0331(13) 0.3165(4) 0.3813(8) 0.038(4) Uiso 0.425(4) 1 d PD A -2
F315 F -0.0946(10) 0.2585(3) 0.3067(7) 0.044(3) Uiso 0.425(4) 1 d PD A -2
F316 F 0.1292(10) 0.2724(4) 0.3504(8) 0.057(4) Uiso 0.425(4) 1 d PD A -2
C316 C -0.1866(15) 0.3201(4) 0.0050(9) 0.037(5) Uiso 0.425(4) 1 d PD A -2
F320 F -0.2934(16) 0.3494(4) -0.0051(10) 0.073(6) Uiso 0.425(4) 1 d PD A -2
F321 F -0.2472(16) 0.2807(4) 0.0087(10) 0.089(5) Uiso 0.425(4) 1 d PD A -2
F322 F -0.1247(11) 0.3206(4) -0.0674(7) 0.049(3) Uiso 0.425(4) 1 d PD A -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'
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
O13 Cu1 O12 95.8(2) . . ?
O13 Cu1 N11 90.7(2) . . ?
O12 Cu1 N11 173.4(2) . . ?
O13 Cu1 N13 170.3(2) . . ?
O12 Cu1 N13 93.6(2) . . ?
N11 Cu1 N13 80.1(2) . . ?
O13 Cu1 O14 84.58(19) . . ?
O12 Cu1 O14 84.8(2) . . ?
N11 Cu1 O14 94.3(2) . . ?
N13 Cu1 O14 98.9(2) . . ?
O13 Cu1 O11 81.8(2) . . ?
O12 Cu1 O11 84.0(2) . . ?
N11 Cu1 O11 98.4(2) . . ?
N13 Cu1 O11 96.6(2) . . ?
O14 Cu1 O11 161.40(17) . . ?
N11 S11 S12 93.1(2) . . ?
N12 S12 S11 95.1(2) . . ?
C17 O11 Cu1 114.5(5) . . ?
C19 O12 Cu1 127.4(5) . . ?
C112 O13 Cu1 128.0(5) . . ?
C114 O14 Cu1 120.2(5) . . ?
C11 N11 S11 115.6(4) . . ?
C11 N11 Cu1 115.4(4) . . ?
S11 N11 Cu1 128.9(3) . . ?
C11 N12 S12 114.1(5) . . ?
C16 N13 C12 118.6(6) . . ?
C16 N13 Cu1 125.4(4) . . ?
C12 N13 Cu1 116.0(4) . . ?
N12 C11 N11 122.1(6) . . ?
N12 C11 C12 122.9(6) . . ?
N11 C11 C12 115.0(5) . . ?
N13 C12 C13 122.5(6) . . ?
N13 C12 C11 113.1(6) . . ?
C13 C12 C11 124.3(6) . . ?
C12 C13 C14 118.0(6) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C13 C14 C15 119.5(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 118.7(6) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N13 C16 C15 122.5(6) . . ?
N13 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
O11 C17 C18 130.3(8) . . ?
O11 C17 C110 113.2(7) . . ?
C18 C17 C110 116.2(7) . . ?
C19 C18 C17 122.7(7) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
O12 C19 C18 126.1(7) . . ?
O12 C19 C111 115.2(7) . . ?
C18 C19 C111 118.7(7) . . ?
F12 C110 F11 113.6(9) . . ?
F12 C110 F13 110.3(10) . . ?
F11 C110 F13 101.3(8) . . ?
F12 C110 C17 110.9(9) . . ?
F11 C110 C17 112.1(7) . . ?
F13 C110 C17 108.2(8) . . ?
F16 C111 F14 106.3(6) . . ?
F16 C111 F15 105.4(7) . . ?
F14 C111 F15 107.3(7) . . ?
F16 C111 C19 115.5(7) . . ?
F14 C111 C19 111.6(7) . . ?
F15 C111 C19 110.2(6) . . ?
O13 C112 C113 129.5(8) . . ?
O13 C112 C115 114.8(8) . . ?
C113 C112 C115 115.6(8) . . ?
C112 C113 C114 120.7(8) . . ?
C112 C113 H113 119.7 . . ?
C114 C113 H113 119.7 . . ?
O14 C114 C113 126.6(8) . . ?
O14 C114 C116 117.9(7) . . ?
C113 C114 C116 115.5(7) . . ?
F19 C115 F17 110.0(8) . . ?
F19 C115 F18 102.8(7) . . ?
F17 C115 F18 105.5(8) . . ?
F19 C115 C112 115.7(8) . . ?
F17 C115 C112 112.5(7) . . ?
F18 C115 C112 109.3(7) . . ?
F111 C116 F110 107.9(8) . . ?
F111 C116 F112 100.9(8) . . ?
F110 C116 F112 105.1(6) . . ?
F111 C116 C114 113.8(7) . . ?
F110 C116 C114 112.9(6) . . ?
F112 C116 C114 115.1(7) . . ?
O22 Cu2 O23 97.7(2) . . ?
O22 Cu2 N21 172.8(2) . . ?
O23 Cu2 N21 89.3(2) . . ?
O22 Cu2 N23 92.8(2) . . ?
O23 Cu2 N23 169.5(2) . . ?
N21 Cu2 N23 80.2(2) . . ?
O22 Cu2 O21 85.9(2) . . ?
O23 Cu2 O21 84.94(19) . . ?
N21 Cu2 O21 96.1(2) . . ?
N23 Cu2 O21 95.0(2) . . ?
O22 Cu2 O24 84.9(2) . . ?
O23 Cu2 O24 80.6(2) . . ?
N21 Cu2 O24 95.0(2) . . ?
N23 Cu2 O24 101.2(2) . . ?
O21 Cu2 O24 161.64(18) . . ?
N21 S21 S22 93.2(2) . . ?
N22 S22 S21 95.1(2) . . ?
C27 O21 C37 31.6(8) . . ?
C27 O21 Cu2 115.6(7) . . ?
C37 O21 Cu2 119.2(8) . . ?
C312 O22 C29 64.4(10) . . ?
C312 O22 Cu2 133.7(8) . . ?
C29 O22 Cu2 128.3(7) . . ?
C39 O23 C212 69.8(10) . . ?
C39 O23 Cu2 126.2(9) . . ?
C212 O23 Cu2 128.2(6) . . ?
C314 O24 C214 34.2(8) . . ?
C314 O24 Cu2 108.4(9) . . ?
C214 O24 Cu2 116.0(6) . . ?
C21 N21 S21 115.4(4) . . ?
C21 N21 Cu2 115.8(4) . . ?
S21 N21 Cu2 128.6(3) . . ?
C21 N22 S22 113.5(5) . . ?
C26 N23 C22 118.9(6) . . ?
C26 N23 Cu2 125.2(5) . . ?
C22 N23 Cu2 115.8(4) . . ?
N22 C21 N21 122.6(6) . . ?
N22 C21 C22 123.0(6) . . ?
N21 C21 C22 114.4(5) . . ?
N23 C22 C23 122.6(6) . . ?
N23 C22 C21 113.5(5) . . ?
C23 C22 C21 124.0(6) . . ?
C22 C23 C24 118.1(6) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 119.0(6) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C24 119.7(6) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
N23 C26 C25 121.7(6) . . ?
N23 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
O21 C27 C28 131.0(12) . . ?
O21 C27 C210 110.5(10) . . ?
C28 C27 C210 118.5(11) . . ?
C29 C28 C27 122.1(12) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
O22 C29 C28 126.6(12) . . ?
O22 C29 C211 114.1(10) . . ?
C28 C29 C211 118.9(11) . . ?
F213 C210 F211 108.8(8) . . ?
F213 C210 F212 107.5(8) . . ?
F211 C210 F212 105.3(8) . . ?
F213 C210 C27 110.3(10) . . ?
F211 C210 C27 114.5(10) . . ?
F212 C210 C27 110.1(10) . . ?
F216 C211 F214 105.9(8) . . ?
F216 C211 F215 107.4(8) . . ?
F214 C211 F215 108.7(9) . . ?
F216 C211 C29 111.5(10) . . ?
F214 C211 C29 111.0(9) . . ?
F215 C211 C29 112.1(10) . . ?
O23 C212 C213 127.1(11) . . ?
O23 C212 C215 113.1(9) . . ?
C213 C212 C215 119.8(11) . . ?
C214 C213 C212 121.4(12) . . ?
C214 C213 H213 119.3 . . ?
C212 C213 H213 119.3 . . ?
O24 C214 C213 128.4(11) . . ?
O24 C214 C216 113.8(10) . . ?
C213 C214 C216 117.0(10) . . ?
F219 C215 F218 109.0(8) . . ?
F219 C215 F217 108.1(8) . . ?
F218 C215 F217 107.9(8) . . ?
F219 C215 C212 111.1(9) . . ?
F218 C215 C212 111.5(9) . . ?
F217 C215 C212 109.0(9) . . ?
F222 C216 F220 109.3(8) . . ?
F222 C216 F221 107.3(7) . . ?
F220 C216 F221 107.7(7) . . ?
F222 C216 C214 109.9(8) . . ?
F220 C216 C214 111.2(8) . . ?
F221 C216 C214 111.3(9) . . ?
O21 C37 C38 125.0(14) . . ?
O21 C37 C310 115.3(13) . . ?
C38 C37 C310 119.3(14) . . ?
C39 C38 C37 121.6(15) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
O23 C39 C38 130.8(15) . . ?
O23 C39 C311 110.5(13) . . ?
C38 C39 C311 118.7(14) . . ?
F313 C310 F311 111.9(10) . . ?
F313 C310 F312 111.7(9) . . ?
F311 C310 F312 108.5(9) . . ?
F313 C310 C37 111.0(12) . . ?
F311 C310 C37 105.6(13) . . ?
F312 C310 C37 107.9(11) . . ?
F319 C311 F318 108.3(9) . . ?
F319 C311 F317 107.7(9) . . ?
F318 C311 F317 108.2(9) . . ?
F319 C311 C39 111.0(12) . . ?
F318 C311 C39 112.2(12) . . ?
F317 C311 C39 109.2(11) . . ?
O22 C312 C313 121.0(15) . . ?
O22 C312 C315 118.3(13) . . ?
C313 C312 C315 120.7(14) . . ?
C312 C313 C314 122.3(17) . . ?
C312 C313 H313 118.9 . . ?
C314 C313 H313 118.9 . . ?
O24 C314 C313 136.9(16) . . ?
O24 C314 C316 105.5(13) . . ?
C313 C314 C316 116.6(14) . . ?
F315 C315 F314 108.3(10) . . ?
F315 C315 F316 108.5(10) . . ?
F314 C315 F316 106.7(9) . . ?
F315 C315 C312 112.3(11) . . ?
F314 C315 C312 110.1(12) . . ?
F316 C315 C312 110.7(12) . . ?
F322 C316 F320 107.5(9) . . ?
F322 C316 F321 106.5(9) . . ?
F320 C316 F321 107.2(9) . . ?
F322 C316 C314 111.4(12) . . ?
F320 C316 C314 107.5(13) . . ?
F321 C316 C314 116.4(13) . . ?
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 O13 1.945(5) . ?
Cu1 O12 1.956(5) . ?
Cu1 N11 2.003(5) . ?
Cu1 N13 2.013(5) . ?
Cu1 O14 2.266(5) . ?
Cu1 O11 2.315(5) . ?
S11 N11 1.630(5) . ?
S11 S12 2.092(2) . ?
S12 N12 1.645(5) . ?
F11 C110 1.281(10) . ?
F12 C110 1.226(11) . ?
F13 C110 1.357(11) . ?
F14 C111 1.325(9) . ?
F15 C111 1.369(9) . ?
F16 C111 1.306(9) . ?
F17 C115 1.298(10) . ?
F18 C115 1.347(11) . ?
F19 C115 1.289(10) . ?
F110 C116 1.302(9) . ?
F111 C116 1.278(9) . ?
F112 C116 1.325(9) . ?
O11 C17 1.247(9) . ?
O12 C19 1.241(9) . ?
O13 C112 1.243(10) . ?
O14 C114 1.248(9) . ?
N11 C11 1.350(8) . ?
N12 C11 1.310(8) . ?
N13 C16 1.329(8) . ?
N13 C12 1.357(8) . ?
C11 C12 1.479(9) . ?
C12 C13 1.377(9) . ?
C13 C14 1.387(9) . ?
C13 H13 0.95 . ?
C14 C15 1.388(9) . ?
C14 H14 0.95 . ?
C15 C16 1.375(9) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C18 1.409(11) . ?
C17 C110 1.556(12) . ?
C18 C19 1.394(11) . ?
C18 H18 0.95 . ?
C19 C111 1.492(10) . ?
C112 C113 1.402(12) . ?
C112 C115 1.519(11) . ?
C113 C114 1.451(11) . ?
C113 H113 0.95 . ?
C114 C116 1.479(11) . ?
Cu2 O22 1.950(5) . ?
Cu2 O23 1.966(4) . ?
Cu2 N21 1.996(5) . ?
Cu2 N23 2.016(5) . ?
Cu2 O21 2.236(5) . ?
Cu2 O24 2.339(6) . ?
S21 N21 1.626(5) . ?
S21 S22 2.088(2) . ?
S22 N22 1.656(5) . ?
O21 C27 1.205(13) . ?
O21 C37 1.338(18) . ?
O22 C312 1.168(16) . ?
O22 C29 1.184(13) . ?
O23 C39 1.237(18) . ?
O23 C212 1.246(13) . ?
O24 C314 1.262(17) . ?
O24 C214 1.307(13) . ?
N21 C21 1.352(8) . ?
N22 C21 1.304(8) . ?
N23 C26 1.342(8) . ?
N23 C22 1.348(8) . ?
C21 C22 1.489(8) . ?
C22 C23 1.370(9) . ?
C23 C24 1.395(9) . ?
C23 H23 0.95 . ?
C24 C25 1.381(9) . ?
C24 H24 0.95 . ?
C25 C26 1.363(10) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 C28 1.423(18) . ?
C27 C210 1.534(17) . ?
C28 C29 1.378(17) . ?
C28 H28 0.95 . ?
C29 C211 1.532(17) . ?
C210 F213 1.331(9) . ?
C210 F211 1.347(8) . ?
C210 F212 1.349(8) . ?
C211 F216 1.329(9) . ?
C211 F214 1.340(8) . ?
C211 F215 1.338(9) . ?
C212 C213 1.389(17) . ?
C212 C215 1.559(17) . ?
C213 C214 1.380(17) . ?
C213 H213 0.95 . ?
C214 C216 1.552(16) . ?
C215 F219 1.330(8) . ?
C215 F218 1.333(9) . ?
C215 F217 1.340(8) . ?
C216 F222 1.330(8) . ?
C216 F220 1.341(8) . ?
C216 F221 1.347(8) . ?
C37 C38 1.41(2) . ?
C37 C310 1.54(2) . ?
C38 C39 1.39(2) . ?
C38 H38 0.95 . ?
C39 C311 1.55(2) . ?
C310 F313 1.307(9) . ?
C310 F311 1.322(9) . ?
C310 F312 1.335(9) . ?
C311 F319 1.333(9) . ?
C311 F318 1.335(9) . ?
C311 F317 1.342(9) . ?
C312 C313 1.38(2) . ?
C312 C315 1.54(2) . ?
C313 C314 1.43(2) . ?
C313 H313 0.95 . ?
C314 C316 1.53(2) . ?
C315 F315 1.330(9) . ?
C315 F314 1.337(9) . ?
C315 F316 1.334(9) . ?
C316 F322 1.336(9) . ?
C316 F320 1.342(9) . ?
C316 F321 1.342(9) . ?
