#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:43:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179125 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308718.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_4308718
loop_
_publ_author_name
'Japhet Irangu'
'Michael J. Ferguson'
'Robert B. Jordan'
_publ_contact_author_address
;
 Department of Chemistry University of Alberta 
Edmonton, Alberta T6G 2G2 Canada 
;
_publ_contact_author_email       bob.jordan@ualberta.ca
_publ_contact_author_fax         1(780)4928231
_publ_contact_author_name        'Dr. Robert B. Jordan'
_publ_contact_author_phone       1(780)4925551
_publ_section_title
;
Reaction of Copper(II) with Ferrocene and 1,1'-Dimethylferrocene in
Aqueous Acetonitrile: The Copper(II/I) Self-Exchange Rate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1619
_journal_page_last               1625
_journal_paper_doi               10.1021/ic048614i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C8 H12 Cu N4, C F3 O3 S'
_chemical_formula_sum            'C9 H12 Cu F3 N4 O3 S'
_chemical_formula_weight         376.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL template'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.527(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   15.2062(14)
_cell_length_b                   14.1400(13)
_cell_length_c                   22.399(2)
_cell_measurement_reflns_used    5716
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.310
_cell_measurement_theta_min      2.214
_cell_volume                     4801.1(8)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31788
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.4691
_exptl_absorpt_correction_T_min  0.3689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.69
_exptl_crystal_size_min          0.58
_refine_diff_density_max         1.623
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9759
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1479P)²+10.0873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.2706
_reflns_number_gt                6972
_reflns_number_total             9759
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic048614isi20041005_015358_1.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        4801.2(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4308718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.21050(5) 0.11427(5) 0.20652(4) 0.0602(2) Uani 1 1 d . . .
N11 N 0.1827(3) 0.0031(4) 0.1521(2) 0.0591(12) Uani 1 1 d . . .
N12 N 0.3411(3) 0.1094(3) 0.2267(3) 0.0610(12) Uani 1 1 d . . .
N13 N 0.1466(4) 0.1126(4) 0.2802(3) 0.0633(13) Uani 1 1 d . . .
N14 N 0.1851(3) 0.2307(4) 0.1580(3) 0.0607(12) Uani 1 1 d . . .
C11 C 0.1783(4) -0.0558(5) 0.1183(3) 0.0636(15) Uani 1 1 d . . .
C12 C 0.1717(7) -0.1316(6) 0.0751(4) 0.105(3) Uani 1 1 d . . .
H12A H 0.1581 -0.1908 0.0953 0.125 Uiso 1 1 calc R . .
H12B H 0.2278 -0.1382 0.0568 0.125 Uiso 1 1 calc R . .
H12C H 0.1245 -0.1175 0.0440 0.125 Uiso 1 1 calc R . .
C13 C 0.4157(4) 0.1037(4) 0.2314(3) 0.0601(15) Uani 1 1 d . . .
C14 C 0.5116(5) 0.0967(6) 0.2371(4) 0.090(3) Uani 1 1 d . . .
H14A H 0.5316 0.0801 0.2784 0.108 Uiso 1 1 calc R . .
H14B H 0.5371 0.1576 0.2268 0.108 Uiso 1 1 calc R . .
H14C H 0.5304 0.0478 0.2099 0.108 Uiso 1 1 calc R . .
C15 C 0.1055(4) 0.1106(4) 0.3207(3) 0.0513(13) Uani 1 1 d . . .
C16 C 0.0535(4) 0.1078(5) 0.3715(3) 0.0618(15) Uani 1 1 d . . .
H16A H 0.0868 0.1367 0.4061 0.074 Uiso 1 1 calc R . .
H16B H 0.0398 0.0420 0.3808 0.074 Uiso 1 1 calc R . .
H16C H -0.0014 0.1429 0.3624 0.074 Uiso 1 1 calc R . .
C17 C 0.1746(4) 0.2956(5) 0.1300(3) 0.0612(15) Uani 1 1 d . . .
C18 C 0.1614(6) 0.3797(5) 0.0934(4) 0.091(3) Uani 1 1 d . . .
H18A H 0.1497 0.4338 0.1190 0.109 Uiso 1 1 calc R . .
H18B H 0.1110 0.3702 0.0640 0.109 Uiso 1 1 calc R . .
H18C H 0.2145 0.3921 0.0726 0.109 Uiso 1 1 calc R . .
Cu2 Cu 0.14514(5) 0.12960(6) -0.06397(4) 0.0640(3) Uani 1 1 d . . .
N21 N 0.2239(3) 0.0169(4) -0.0685(2) 0.0601(12) Uani 1 1 d . . .
N22 N 0.2244(3) 0.2444(3) -0.0630(2) 0.0598(12) Uani 1 1 d . . .
N23 N 0.0744(4) 0.1241(4) 0.0074(3) 0.0676(15) Uani 1 1 d . . .
N24 N 0.0680(3) 0.1349(4) -0.1413(3) 0.0588(12) Uani 1 1 d . . .
C21 C 0.2713(4) -0.0437(4) -0.0783(2) 0.0502(12) Uani 1 1 d . . .
C22 C 0.3305(4) -0.1191(4) -0.0900(3) 0.0582(14) Uani 1 1 d . . .
H22A H 0.3074 -0.1788 -0.0755 0.070 Uiso 1 1 calc R . .
H22B H 0.3885 -0.1064 -0.0693 0.070 Uiso 1 1 calc R . .
H22C H 0.3361 -0.1235 -0.1332 0.070 Uiso 1 1 calc R . .
C23 C 0.2734(4) 0.3028(4) -0.0673(3) 0.0593(15) Uani 1 1 d . . .
C24 C 0.3345(5) 0.3803(5) -0.0740(4) 0.085(3) Uani 1 1 d . . .
H24A H 0.3948 0.3556 -0.0729 0.102 Uiso 1 1 calc R . .
H24B H 0.3300 0.4256 -0.0413 0.102 Uiso 1 1 calc R . .
H24C H 0.3198 0.4120 -0.1124 0.102 Uiso 1 1 calc R . .
C25 C 0.0343(4) 0.1222(4) 0.0478(3) 0.0586(15) Uani 1 1 d . . .
C26 C -0.0172(4) 0.1213(4) 0.0995(4) 0.0690(18) Uani 1 1 d . . .
H26A H 0.0224 0.1268 0.1361 0.083 Uiso 1 1 calc R . .
H26B H -0.0502 0.0618 0.1004 0.083 Uiso 1 1 calc R . .
H26C H -0.0585 0.1746 0.0971 0.083 Uiso 1 1 calc R . .
C27 C 0.0342(4) 0.1327(4) -0.1882(3) 0.0579(14) Uani 1 1 d . . .
C28 C -0.0098(6) 0.1281(5) -0.2482(4) 0.093(3) Uani 1 1 d . . .
H28A H -0.0736 0.1224 -0.2456 0.112 Uiso 1 1 calc R . .
H28B H 0.0116 0.0729 -0.2692 0.112 Uiso 1 1 calc R . .
H28C H 0.0029 0.1857 -0.2702 0.112 Uiso 1 1 calc R . .
Cu3 Cu 0.55325(5) -0.10589(5) 0.37028(3) 0.0608(3) Uani 1 1 d . . .
N31 N 0.4257(4) -0.1084(4) 0.3395(2) 0.0627(13) Uani 1 1 d . . .
N32 N 0.5838(3) -0.2276(4) 0.4138(2) 0.0627(13) Uani 1 1 d . . .
N33 N 0.5754(3) 0.0040(4) 0.4248(2) 0.0608(12) Uani 1 1 d . . .
N34 N 0.6267(3) -0.1134(4) 0.3009(2) 0.0612(13) Uani 1 1 d . . .
C31 C 0.3550(4) -0.1116(4) 0.3196(3) 0.0539(13) Uani 1 1 d . . .
C32 C 0.2644(5) -0.1149(5) 0.2930(4) 0.0724(18) Uani 1 1 d . . .
H32A H 0.2310 -0.0618 0.3079 0.087 Uiso 1 1 calc R . .
H32B H 0.2369 -0.1745 0.3038 0.087 Uiso 1 1 calc R . .
H32C H 0.2642 -0.1106 0.2493 0.087 Uiso 1 1 calc R . .
C33 C 0.6056(4) -0.2997(4) 0.4307(2) 0.0513(12) Uani 1 1 d . . .
C34 C 0.6353(5) -0.3915(4) 0.4516(3) 0.0683(17) Uani 1 1 d . . .
H34A H 0.5940 -0.4399 0.4354 0.082 Uiso 1 1 calc R . .
H34B H 0.6382 -0.3929 0.4955 0.082 Uiso 1 1 calc R . .
H34C H 0.6941 -0.4040 0.4383 0.082 Uiso 1 1 calc R . .
C35 C 0.5868(3) 0.0657(4) 0.4572(2) 0.0489(12) Uani 1 1 d . . .
C36 C 0.6012(4) 0.1431(5) 0.4985(3) 0.0627(15) Uani 1 1 d . . .
H36A H 0.5885 0.2030 0.4775 0.075 Uiso 1 1 calc R . .
H36B H 0.6627 0.1428 0.5152 0.075 Uiso 1 1 calc R . .
H36C H 0.5621 0.1364 0.5310 0.075 Uiso 1 1 calc R . .
C37 C 0.6662(4) -0.1274(5) 0.2604(3) 0.0596(15) Uani 1 1 d . . .
C38 C 0.7173(5) -0.1463(7) 0.2103(3) 0.086(2) Uani 1 1 d . . .
H38A H 0.7774 -0.1225 0.2190 0.104 Uiso 1 1 calc R . .
H38B H 0.6901 -0.1147 0.1745 0.104 Uiso 1 1 calc R . .
H38C H 0.7191 -0.2147 0.2032 0.104 Uiso 1 1 calc R . .
S1 S 0.50712(10) 0.13064(10) -0.09238(7) 0.0569(4) Uani 1 1 d . . .
F11 F 0.6092(4) 0.2574(4) -0.1330(2) 0.123(2) Uani 1 1 d . . .
F12 F 0.5165(5) 0.1949(6) -0.1991(2) 0.163(3) Uani 1 1 d . . .
F13 F 0.6263(4) 0.1183(5) -0.1673(3) 0.153(3) Uani 1 1 d . . .
O11 O 0.4674(3) 0.0474(3) -0.1168(2) 0.0818(14) Uani 1 1 d . . .
O12 O 0.5790(6) 0.1160(4) -0.0465(3) 0.115(3) Uani 1 1 d . . .
O13 O 0.4499(4) 0.2031(5) -0.0782(4) 0.125(3) Uani 1 1 d . . .
C1 C 0.5676(5) 0.1772(6) -0.1497(4) 0.081(2) Uiso 1 1 d . . .
S2 S 0.85334(9) 0.13767(12) 0.56510(6) 0.0540(4) Uani 1 1 d . . .
F21 F 0.8142(4) 0.1208(4) 0.4512(2) 0.120(2) Uani 1 1 d . . .
F22 F 0.9226(4) 0.0343(5) 0.4864(3) 0.151(3) Uani 1 1 d . . .
F23 F 0.9430(4) 0.1827(5) 0.4770(3) 0.139(2) Uani 1 1 d . . .
O21 O 0.9347(3) 0.1338(4) 0.6017(2) 0.0761(13) Uani 1 1 d . . .
O22 O 0.8128(3) 0.2284(4) 0.5587(3) 0.101(2) Uani 1 1 d . . .
O23 O 0.7955(4) 0.0607(6) 0.5740(3) 0.123(3) Uani 1 1 d . . .
C2 C 0.8844(5) 0.1177(5) 0.4906(4) 0.0731(18) Uiso 1 1 d . . .
S3A S -0.1911(2) 0.1279(2) 0.28486(13) 0.0645(8) Uani 0.50 1 d PD A 1
F31A F -0.0413(2) 0.1304(5) 0.2370(3) 0.104(3) Uiso 0.50 1 d PD A 1
F32A F -0.1470(4) 0.0511(4) 0.1865(2) 0.120(3) Uiso 0.50 1 d PD A 1
F33A F -0.1492(4) 0.2066(4) 0.18656(19) 0.093(3) Uiso 0.50 1 d PD A 1
O31A O -0.2844(2) 0.1264(5) 0.2658(2) 0.201(11) Uiso 0.50 1 d PD A 1
O32A O -0.1705(4) 0.2118(3) 0.32033(19) 0.082(3) Uiso 0.50 1 d PD A 1
O33A O -0.1681(4) 0.0442(3) 0.3202(2) 0.114(4) Uiso 0.50 1 d PD A 1
C3A C -0.1285(3) 0.1291(3) 0.21995(16) 0.059(3) Uiso 0.50 1 d PD A 1
S3B S -0.1488(2) 0.1203(3) 0.25841(17) 0.0948(17) Uani 0.50 1 d PD B 2
F31B F -0.3011(3) 0.2028(4) 0.2582(3) 0.094(3) Uiso 0.50 1 d PD B 2
F32B F -0.3052(3) 0.0536(5) 0.2303(3) 0.146(4) Uiso 0.50 1 d PD B 2
F33B F -0.2775(3) 0.0903(4) 0.3254(2) 0.0708(19) Uiso 0.50 1 d PD B 2
O31B O -0.1109(3) 0.0275(4) 0.2700(3) 0.118(4) Uiso 0.50 1 d PD B 2
O32B O -0.1065(3) 0.1882(4) 0.2999(3) 0.204(9) Uiso 0.50 1 d PD B 2
O33B O -0.1363(4) 0.1487(5) 0.1975(2) 0.211(10) Uiso 0.50 1 d PD B 2
C3B C -0.2650(2) 0.1166(3) 0.26873(19) 0.065(4) Uiso 0.50 1 d PD B 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'
Cu Cu 0.3201 1.2651 '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
N13 Cu1 N14 112.2(2) . . ?
N13 Cu1 N12 110.8(2) . . ?
N14 Cu1 N12 107.3(2) . . ?
N13 Cu1 N11 113.7(2) . . ?
N14 Cu1 N11 107.0(2) . . ?
N12 Cu1 N11 105.5(2) . . ?
C11 N11 Cu1 170.1(6) . . ?
C13 N12 Cu1 172.0(6) . . ?
C15 N13 Cu1 176.1(5) . . ?
C17 N14 Cu1 176.8(5) . . ?
N11 C11 C12 179.4(9) . . ?
N12 C13 C14 179.6(9) . . ?
N13 C15 C16 179.8(8) . . ?
N14 C17 C18 179.7(9) . . ?
N23 Cu2 N21 111.8(2) . . ?
N23 Cu2 N24 112.0(2) . . ?
N21 Cu2 N24 107.2(2) . . ?
N23 Cu2 N22 112.4(2) . . ?
N21 Cu2 N22 106.4(2) . . ?
N24 Cu2 N22 106.6(2) . . ?
C21 N21 Cu2 171.2(5) . . ?
C23 N22 Cu2 172.1(5) . . ?
C25 N23 Cu2 179.1(5) . . ?
C27 N24 Cu2 170.6(5) . . ?
N21 C21 C22 179.5(7) . . ?
N22 C23 C24 178.0(7) . . ?
N23 C25 C26 179.2(7) . . ?
N24 C27 C28 179.0(8) . . ?
N34 Cu3 N33 116.3(2) . . ?
N34 Cu3 N31 108.6(2) . . ?
N33 Cu3 N31 109.7(2) . . ?
N34 Cu3 N32 102.1(2) . . ?
N33 Cu3 N32 110.5(2) . . ?
N31 Cu3 N32 109.3(2) . . ?
C31 N31 Cu3 176.6(5) . . ?
C33 N32 Cu3 170.1(5) . . ?
C35 N33 Cu3 178.0(5) . . ?
C37 N34 Cu3 172.8(5) . . ?
N31 C31 C32 179.0(7) . . ?
N32 C33 C34 178.7(7) . . ?
N33 C35 C36 179.6(6) . . ?
N34 C37 C38 178.7(7) . . ?
O13 S1 O11 116.3(4) . . ?
O13 S1 O12 112.9(5) . . ?
O11 S1 O12 115.5(3) . . ?
O13 S1 C1 105.2(4) . . ?
O11 S1 C1 105.1(4) . . ?
O12 S1 C1 99.3(4) . . ?
F13 C1 F12 103.8(8) . . ?
F13 C1 F11 107.8(7) . . ?
F12 C1 F11 107.8(7) . . ?
F13 C1 S1 113.0(6) . . ?
F12 C1 S1 111.9(6) . . ?
F11 C1 S1 112.0(6) . . ?
O23 S2 O22 115.8(4) . . ?
O23 S2 O21 113.9(3) . . ?
O22 S2 O21 116.1(3) . . ?
O23 S2 C2 102.8(4) . . ?
O22 S2 C2 101.1(4) . . ?
O21 S2 C2 104.4(3) . . ?
F22 C2 F21 108.4(7) . . ?
F22 C2 F23 107.1(7) . . ?
F21 C2 F23 110.0(7) . . ?
F22 C2 S2 110.9(6) . . ?
F21 C2 S2 110.9(6) . . ?
F23 C2 S2 109.5(6) . . ?
O31A S3A O32A 109.74(9) . . ?
O31A S3A O33A 109.71(9) . . ?
O32A S3A O33A 109.65(9) . . ?
O31A S3A C3A 109.32(9) . . ?
O32A S3A C3A 109.23(9) . . ?
O33A S3A C3A 109.18(9) . . ?
F33A C3A F31A 109.07(10) . . ?
F33A C3A F32A 109.00(10) . . ?
F31A C3A F32A 109.04(10) . . ?
F33A C3A S3A 109.87(10) . . ?
F31A C3A S3A 109.96(10) . . ?
F32A C3A S3A 109.87(10) . . ?
O33B S3B O31B 109.89(9) . . ?
O33B S3B O32B 109.63(9) . . ?
O31B S3B O32B 109.54(9) . . ?
O33B S3B C3B 109.38(9) . . ?
O31B S3B C3B 109.30(9) . . ?
O32B S3B C3B 109.09(9) . . ?
F31B C3B F32B 109.09(10) . . ?
F31B C3B F33B 109.10(10) . . ?
F32B C3B F33B 109.06(10) . . ?
F31B C3B S3B 109.91(10) . . ?
F32B C3B S3B 109.69(10) . . ?
F33B C3B S3B 109.97(10) . . ?
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 N13 1.980(6) . ?
Cu1 N14 1.994(5) . ?
Cu1 N12 2.003(5) . ?
Cu1 N11 2.015(5) . ?
N11 C11 1.123(8) . ?
N12 C13 1.134(8) . ?
N13 C15 1.143(8) . ?
N14 C17 1.115(8) . ?
C11 C12 1.441(10) . ?
C13 C14 1.456(10) . ?
C15 C16 1.436(9) . ?
C17 C18 1.449(10) . ?
Cu2 N23 1.997(7) . ?
Cu2 N21 2.001(5) . ?
Cu2 N24 2.016(5) . ?
Cu2 N22 2.022(5) . ?
N21 C21 1.152(7) . ?
N22 C23 1.121(7) . ?
N23 C25 1.131(9) . ?
N24 C27 1.131(8) . ?
C21 C22 1.433(8) . ?
C23 C24 1.452(9) . ?
C25 C26 1.448(11) . ?
C27 C28 1.456(9) . ?
Cu3 N34 1.987(5) . ?
Cu3 N33 1.988(6) . ?
Cu3 N31 2.007(6) . ?
Cu3 N32 2.014(5) . ?
N31 C31 1.132(8) . ?
N32 C33 1.127(7) . ?
N33 C35 1.140(7) . ?
N34 C37 1.144(8) . ?
C31 C32 1.458(9) . ?
C33 C34 1.442(8) . ?
C35 C36 1.440(9) . ?
C37 C38 1.440(10) . ?
S1 O13 1.397(6) . ?
S1 O11 1.413(5) . ?
S1 O12 1.455(6) . ?
S1 C1 1.764(8) . ?
F11 C1 1.338(9) . ?
F12 C1 1.324(9) . ?
F13 C1 1.304(10) . ?
S2 O23 1.423(6) . ?
S2 O22 1.425(5) . ?
S2 O21 1.430(5) . ?
S2 C2 1.792(8) . ?
F21 C2 1.331(9) . ?
F22 C2 1.321(9) . ?
F23 C2 1.332(9) . ?
S3A O31A 1.4489(10) . ?
S3A O32A 1.4495(10) . ?
S3A O33A 1.4500(10) . ?
S3A C3A 1.8000(10) . ?
F31A C3A 1.3502(10) . ?
F32A C3A 1.3511(10) . ?
F33A C3A 1.3502(10) . ?
S3B O33B 1.4482(10) . ?
S3B O31B 1.4490(10) . ?
S3B O32B 1.4515(10) . ?
S3B C3B 1.8006(10) . ?
F31B C3B 1.3499(10) . ?
F32B C3B 1.3505(10) . ?
F33B C3B 1.3506(10) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N13 Cu1 N11 C11 -160(3) . . . . ?
N14 Cu1 N11 C11 75(3) . . . . ?
N12 Cu1 N11 C11 -39(3) . . . . ?
N13 Cu1 N12 C13 163(4) . . . . ?
N14 Cu1 N12 C13 -75(4) . . . . ?
N11 Cu1 N12 C13 39(4) . . . . ?
N14 Cu1 N13 C15 74(7) . . . . ?
N12 Cu1 N13 C15 -166(7) . . . . ?
N11 Cu1 N13 C15 -48(7) . . . . ?
N13 Cu1 N14 C17 148(10) . . . . ?
N12 Cu1 N14 C17 26(10) . . . . ?
N11 Cu1 N14 C17 -86(10) . . . . ?
Cu1 N11 C11 C12 -180(100) . . . . ?
Cu1 N12 C13 C14 48(100) . . . . ?
Cu1 N13 C15 C16 33(100) . . . . ?
Cu1 N14 C17 C18 23(100) . . . . ?
N23 Cu2 N21 C21 171(3) . . . . ?
N24 Cu2 N21 C21 48(3) . . . . ?
N22 Cu2 N21 C21 -66(3) . . . . ?
N23 Cu2 N22 C23 163(4) . . . . ?
N21 Cu2 N22 C23 40(4) . . . . ?
N24 Cu2 N22 C23 -74(4) . . . . ?
N21 Cu2 N23 C25 149(35) . . . . ?
N24 Cu2 N23 C25 -90(35) . . . . ?
N22 Cu2 N23 C25 30(35) . . . . ?
N23 Cu2 N24 C27 -155(3) . . . . ?
N21 Cu2 N24 C27 -32(3) . . . . ?
N22 Cu2 N24 C27 82(3) . . . . ?
Cu2 N21 C21 C22 143(100) . . . . ?
Cu2 N22 C23 C24 103(22) . . . . ?
Cu2 N23 C25 C26 7(79) . . . . ?
Cu2 N24 C27 C28 91(44) . . . . ?
N34 Cu3 N31 C31 19(9) . . . . ?
N33 Cu3 N31 C31 147(9) . . . . ?
N32 Cu3 N31 C31 -92(9) . . . . ?
N34 Cu3 N32 C33 -16(3) . . . . ?
N33 Cu3 N32 C33 -141(3) . . . . ?
N31 Cu3 N32 C33 99(3) . . . . ?
N34 Cu3 N33 C35 -166(15) . . . . ?
N31 Cu3 N33 C35 70(15) . . . . ?
N32 Cu3 N33 C35 -50(15) . . . . ?
N33 Cu3 N34 C37 164(4) . . . . ?
N31 Cu3 N34 C37 -71(4) . . . . ?
N32 Cu3 N34 C37 44(4) . . . . ?
Cu3 N31 C31 C32 -50(48) . . . . ?
Cu3 N32 C33 C34 43(34) . . . . ?
Cu3 N33 C35 C36 38(89) . . . . ?
Cu3 N34 C37 C38 -73(38) . . . . ?
O13 S1 C1 F13 178.4(7) . . . . ?
O11 S1 C1 F13 -58.3(7) . . . . ?
O12 S1 C1 F13 61.4(7) . . . . ?
O13 S1 C1 F12 -64.8(8) . . . . ?
O11 S1 C1 F12 58.5(7) . . . . ?
O12 S1 C1 F12 178.3(7) . . . . ?
O13 S1 C1 F11 56.5(7) . . . . ?
O11 S1 C1 F11 179.8(6) . . . . ?
O12 S1 C1 F11 -60.5(7) . . . . ?
O23 S2 C2 F22 -58.8(7) . . . . ?
O22 S2 C2 F22 -178.8(6) . . . . ?
O21 S2 C2 F22 60.4(6) . . . . ?
O23 S2 C2 F21 61.7(6) . . . . ?
O22 S2 C2 F21 -58.3(6) . . . . ?
O21 S2 C2 F21 -179.1(5) . . . . ?
O23 S2 C2 F23 -176.8(6) . . . . ?
O22 S2 C2 F23 63.3(6) . . . . ?
O21 S2 C2 F23 -57.6(6) . . . . ?
O31A S3A C3A F33A 59.95(12) . . . . ?
O32A S3A C3A F33A -60.13(12) . . . . ?
O33A S3A C3A F33A 179.97(9) . . . . ?
O31A S3A C3A F31A -179.99(9) . . . . ?
O32A S3A C3A F31A 59.93(12) . . . . ?
O33A S3A C3A F31A -59.97(12) . . . . ?
O31A S3A C3A F32A -59.96(12) . . . . ?
O32A S3A C3A F32A 179.95(9) . . . . ?
O33A S3A C3A F32A 60.06(12) . . . . ?
O33B S3B C3B F31B -59.82(12) . . . . ?
O31B S3B C3B F31B 179.83(9) . . . . ?
O32B S3B C3B F31B 60.09(12) . . . . ?
O33B S3B C3B F32B 60.12(12) . . . . ?
O31B S3B C3B F32B -60.23(12) . . . . ?
O32B S3B C3B F32B -179.98(9) . . . . ?
O33B S3B C3B F33B -179.94(9) . . . . ?
O31B S3B C3B F33B 59.71(12) . . . . ?
O32B S3B C3B F33B -60.04(12) . . . . ?
