#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:25:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179327 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/24/4322470.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_4322470
loop_
_publ_author_name
'Edna A. Ambundo'
'Marie-Veronique Deydier'
'Andrew J. Grall'
'Natalia Aguera-Vega'
'Luke T. Dressel'
'Thomas H. Cooper'
'Mary Jane Heeg'
'L. A. Ochrymowycz'
'D. B. Rorabacher'
_publ_section_title
;
 Influence of Coordination Geometry upon Copper(II/I) Redox Potentials.
 Physical Parameters for Twelve Copper Tripodal Ligand Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4233
_journal_page_last               4242
_journal_paper_doi               10.1021/ic990334t
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C12 H27 Cl Cu N O4 S3'
_chemical_formula_weight         444.52
_chemical_name_systematic        '[Cu(I)(TEMEA)]ClO4'
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.056(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.030(2)
_cell_length_b                   25.611(4)
_cell_length_c                   14.287(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_min      20
_cell_volume                     4020.2(11)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  Shelxl-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       'Siemens P3'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.1245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11526
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       rod
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00099(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.916
_refine_ls_goodness_of_fit_obs   1.170
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_restrained_S_obs      1.170
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_obs          0.0643
_refine_ls_shift/esd_max         -0.041
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0493P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1340
_refine_ls_wR_factor_obs         0.1071
_reflns_number_observed          2315
_reflns_number_total             5284
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990334t_2.cif
_cod_data_source_block           cut2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322470
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.83254(10) 0.38572(4) 0.30323(7) 0.0698(4) Uani 1 d . .
S1 S 0.7164(2) 0.34273(9) 0.1886(2) 0.0779(8) Uani 1 d . .
S2 S 1.0374(2) 0.37970(11) 0.3234(2) 0.0953(9) Uani 1 d . .
S3 S 0.7262(2) 0.43912(9) 0.3918(2) 0.0844(8) Uani 1 d . .
N1 N 0.8159(7) 0.3217(3) 0.3997(5) 0.068(2) Uani 1 d . .
C1 C 0.7686(8) 0.2778(3) 0.3447(6) 0.079(3) Uani 1 d . .
H1A H 0.7351(8) 0.2528(3) 0.3864(6) 0.095 Uiso 1 calc R .
H1B H 0.8353(8) 0.2610(3) 0.3167(6) 0.095 Uiso 1 calc R .
C2 C 0.6701(8) 0.2920(3) 0.2666(6) 0.080(3) Uani 1 d . .
H2A H 0.5980(8) 0.3036(3) 0.2950(6) 0.096 Uiso 1 calc R .
H2B H 0.6486(8) 0.2610(3) 0.2300(6) 0.096 Uiso 1 calc R .
C3 C 0.8088(10) 0.3057(4) 0.1141(6) 0.105(3) Uani 1 d . .
H3A H 0.8617(10) 0.2825(4) 0.1526(6) 0.126 Uiso 1 calc R .
H3B H 0.7564(10) 0.2844(4) 0.0713(6) 0.126 Uiso 1 calc R .
C4 C 0.8818(10) 0.3393(4) 0.0604(7) 0.131(4) Uani 1 d . .
H4A H 0.8295(10) 0.3594(18) 0.0168(31) 0.157 Uiso 1 calc R .
H4B H 0.9356(42) 0.3185(5) 0.0266(36) 0.157 Uiso 1 calc R .
H4C H 0.9287(44) 0.3625(17) 0.1022(8) 0.157 Uiso 1 calc R .
C5 C 0.9360(9) 0.3111(4) 0.4464(6) 0.092(3) Uani 1 d . .
H5A H 0.9377(9) 0.2759(4) 0.4712(6) 0.111 Uiso 1 calc R .
H5B H 0.9514(9) 0.3350(4) 0.4989(6) 0.111 Uiso 1 calc R .
C6 C 1.0352(9) 0.3171(4) 0.3808(7) 0.101(3) Uani 1 d . .
H6A H 1.0253(9) 0.2901(4) 0.3331(7) 0.122 Uiso 1 calc R .
H6B H 1.1133(9) 0.3116(4) 0.4162(7) 0.122 Uiso 1 calc R .
C7 C 1.1011(11) 0.4196(5) 0.4248(9) 0.152(5) Uani 1 d . .
H7A H 1.0484(11) 0.4167(5) 0.4754(9) 0.182 Uiso 1 calc R .
H7B H 1.1804(11) 0.4059(5) 0.4473(9) 0.182 Uiso 1 calc R .
C8 C 1.1127(15) 0.4705(6) 0.4023(11) 0.228(8) Uani 1 d . .
H8A H 1.1607(86) 0.4881(11) 0.4520(37) 0.274 Uiso 1 calc R .
H8B H 1.0336(16) 0.4863(12) 0.3937(75) 0.274 Uiso 1 calc R .
H8C H 1.1520(90) 0.4733(6) 0.3452(43) 0.274 Uiso 1 calc R .
C9 C 0.7271(9) 0.3384(4) 0.4659(6) 0.088(3) Uani 1 d . .
H9A H 0.7391(9) 0.3175(4) 0.5226(6) 0.106 Uiso 1 calc R .
H9B H 0.6454(9) 0.3317(4) 0.4375(6) 0.106 Uiso 1 calc R .
C10 C 0.7379(8) 0.3963(4) 0.4925(6) 0.092(3) Uani 1 d . .
H10A H 0.8156(8) 0.4021(4) 0.5282(6) 0.110 Uiso 1 calc R .
H10B H 0.6743(8) 0.4050(4) 0.5325(6) 0.110 Uiso 1 calc R .
C11 C 0.5698(9) 0.4327(5) 0.3448(8) 0.122(4) Uani 1 d . .
H11A H 0.5648(9) 0.4398(5) 0.2779(8) 0.147 Uiso 1 calc R .
H11B H 0.5444(9) 0.3969(5) 0.3529(8) 0.147 Uiso 1 calc R .
C12 C 0.4880(12) 0.4659(5) 0.3862(10) 0.200(7) Uani 1 d . .
H12A H 0.4819(66) 0.4555(23) 0.4501(22) 0.239 Uiso 1 calc R .
H12B H 0.4093(24) 0.4636(28) 0.3518(40) 0.239 Uiso 1 calc R .
H12C H 0.5169(45) 0.5012(7) 0.3847(60) 0.239 Uiso 1 calc R .
Cu2 Cu 0.35915(10) 0.08405(4) 0.42763(7) 0.0792(4) Uani 1 d . .
S4 S 0.2721(3) 0.03227(10) 0.3127(2) 0.0953(9) Uani 1 d . .
S5 S 0.5637(2) 0.09302(14) 0.4396(2) 0.1128(10) Uani 1 d . .
S6 S 0.2464(2) 0.12267(10) 0.5333(2) 0.0858(8) Uani 1 d . .
N2 N 0.3375(8) 0.1503(3) 0.3364(5) 0.082(2) Uani 1 d . .
C13 C 0.2532(9) 0.1357(4) 0.2562(6) 0.096(3) Uani 1 d . .
H13A H 0.2626(9) 0.1597(4) 0.2049(6) 0.115 Uiso 1 calc R .
H13B H 0.1704(9) 0.1388(4) 0.2735(6) 0.115 Uiso 1 calc R .
C14 C 0.2740(9) 0.0804(4) 0.2232(6) 0.107(3) Uani 1 d . .
H14A H 0.3520(9) 0.0790(4) 0.1968(6) 0.129 Uiso 1 calc R .
H14B H 0.2117(9) 0.0720(4) 0.1734(6) 0.129 Uiso 1 calc R .
C15 C 0.1100(11) 0.0262(5) 0.3225(10) 0.146(5) Uani 1 d . .
H15A H 0.0777(11) 0.0596(5) 0.3404(10) 0.175 Uiso 1 calc R .
H15B H 0.0696(11) 0.0165(5) 0.2619(10) 0.175 Uiso 1 calc R .
C16 C 0.0861(13) -0.0108(5) 0.3880(10) 0.199(7) Uani 1 d . .
H16A H 0.0019(24) -0.0207(27) 0.3790(42) 0.239 Uiso 1 calc R .
H16B H 0.1033(81) 0.0034(13) 0.4499(10) 0.239 Uiso 1 calc R .
H16C H 0.1363(63) -0.0409(15) 0.3807(44) 0.239 Uiso 1 calc R .
C17 C 0.4578(11) 0.1640(4) 0.3078(7) 0.105(4) Uani 1 d . .
H17A H 0.4563(11) 0.2000(4) 0.2868(7) 0.126 Uiso 1 calc R .
H17B H 0.4747(11) 0.1422(4) 0.2549(7) 0.126 Uiso 1 calc R .
C18 C 0.5595(10) 0.1574(4) 0.3849(8) 0.119(4) Uani 1 d . .
H18A H 0.5506(10) 0.1836(4) 0.4329(8) 0.142 Uiso 1 calc R .
H18B H 0.6366(10) 0.1636(4) 0.3589(8) 0.142 Uiso 1 calc R .
C19 C 0.6247(13) 0.0555(6) 0.3451(10) 0.177(6) Uani 1 d . .
H19A H 0.5569(13) 0.0361(6) 0.3145(10) 0.212 Uiso 1 calc R 1
H19B H 0.6482(13) 0.0809(6) 0.2995(10) 0.212 Uiso 1 calc R 1
C20 C 0.7150(30) 0.0227(14) 0.3582(23) 0.214(16) Uiso 0.50 d P 1
H20A H 0.7264(128) 0.0134(65) 0.4235(33) 0.257 Uiso 0.50 calc PR 1
H20B H 0.7879(50) 0.0386(34) 0.3396(143) 0.257 Uiso 0.50 calc PR 1
H20C H 0.6971(89) -0.0081(38) 0.3212(116) 0.257 Uiso 0.50 calc PR 1
C20' C 0.6286(21) 0.0045(8) 0.3733(14) 0.100(7) Uiso 0.50 d P 2
H20D H 0.5472(21) -0.0083(15) 0.3757(73) 0.120 Uiso 0.50 calc PR 2
H20E H 0.6717(86) 0.0020(10) 0.4345(34) 0.120 Uiso 0.50 calc PR 2
H20F H 0.6697(87) -0.0159(11) 0.3294(42) 0.120 Uiso 0.50 calc PR 2
C21 C 0.2904(9) 0.1929(3) 0.3921(6) 0.086(3) Uani 1 d . .
H21A H 0.2537(9) 0.2192(3) 0.3497(6) 0.103 Uiso 1 calc R .
H21B H 0.3579(9) 0.2091(3) 0.4294(6) 0.103 Uiso 1 calc R .
C22 C 0.1984(8) 0.1751(3) 0.4559(6) 0.087(3) Uani 1 d . .
H22A H 0.1257(8) 0.1642(3) 0.4177(6) 0.105 Uiso 1 calc R .
H22B H 0.1765(8) 0.2046(3) 0.4935(6) 0.105 Uiso 1 calc R .
C23 C 0.3507(9) 0.1541(4) 0.6204(7) 0.112(4) Uani 1 d . .
H23A H 0.3998(9) 0.1275(4) 0.6539(7) 0.134 Uiso 1 calc R .
H23B H 0.4051(9) 0.1764(4) 0.5885(7) 0.134 Uiso 1 calc R .
C24 C 0.2924(10) 0.1850(5) 0.6873(7) 0.146(5) Uani 1 d . .
H24A H 0.3532(10) 0.2012(22) 0.7300(30) 0.176 Uiso 1 calc R .
H24B H 0.2416(49) 0.1631(6) 0.7217(33) 0.176 Uiso 1 calc R .
H24C H 0.2435(50) 0.2115(17) 0.6548(8) 0.176 Uiso 1 calc R .
Cl1 Cl 0.8982(3) 0.15265(13) 0.2349(2) 0.0990(9) Uani 1 d . .
O1 O 0.9444(7) 0.1146(3) 0.1786(5) 0.158(3) Uani 1 d . .
O2 O 0.9199(7) 0.1401(4) 0.3280(5) 0.166(4) Uani 1 d . .
O3 O 0.7743(7) 0.1663(3) 0.2098(5) 0.134(3) Uani 1 d . .
O4 O 0.9683(8) 0.1978(4) 0.2222(8) 0.203(5) Uani 1 d . .
Cl2 Cl 0.4081(3) 0.18517(12) 0.0202(2) 0.0863(8) Uani 1 d . .
O5 O 0.4475(7) 0.1380(3) 0.0610(5) 0.122(3) Uani 1 d . .
O6 O 0.2882(7) 0.1974(3) 0.0399(5) 0.122(3) Uani 1 d . .
O7 O 0.4141(7) 0.1820(3) -0.0781(5) 0.145(3) Uani 1 d . .
O8 O 0.4884(7) 0.2248(3) 0.0572(6) 0.145(3) Uani 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'
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'
Cl Cl 0.1484 0.1585 '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
N1 Cu1 S2 90.4(2) . . ?
N1 Cu1 S3 91.4(2) . . ?
S2 Cu1 S3 122.20(11) . . ?
N1 Cu1 S1 91.0(2) . . ?
S2 Cu1 S1 123.57(10) . . ?
S3 Cu1 S1 114.14(10) . . ?
C3 S1 C2 101.0(4) . . ?
C3 S1 Cu1 111.6(3) . . ?
C2 S1 Cu1 94.3(3) . . ?
C6 S2 C7 98.8(5) . . ?
C6 S2 Cu1 93.8(3) . . ?
C7 S2 Cu1 111.5(4) . . ?
C11 S3 C10 103.9(5) . . ?
C11 S3 Cu1 105.3(4) . . ?
C10 S3 Cu1 94.2(3) . . ?
C1 N1 C5 112.1(7) . . ?
C1 N1 C9 110.1(7) . . ?
C5 N1 C9 112.8(7) . . ?
C1 N1 Cu1 106.9(5) . . ?
C5 N1 Cu1 108.0(5) . . ?
C9 N1 Cu1 106.6(5) . . ?
N1 C1 C2 114.3(7) . . ?
C1 C2 S1 113.5(6) . . ?
C4 C3 S1 111.7(7) . . ?
N1 C5 C6 112.1(7) . . ?
C5 C6 S2 114.4(7) . . ?
C8 C7 S2 112.5(11) . . ?
N1 C9 C10 113.2(7) . . ?
C9 C10 S3 113.1(6) . . ?
C12 C11 S3 114.7(10) . . ?
N2 Cu2 S5 91.3(2) . . ?
N2 Cu2 S4 90.3(2) . . ?
S5 Cu2 S4 118.18(12) . . ?
N2 Cu2 S6 91.2(2) . . ?
S5 Cu2 S6 120.56(11) . . ?
S4 Cu2 S6 121.18(11) . . ?
C14 S4 C15 100.9(5) . . ?
C14 S4 Cu2 94.8(3) . . ?
C15 S4 Cu2 110.7(4) . . ?
C18 S5 C19 98.9(6) . . ?
C18 S5 Cu2 94.2(4) . . ?
C19 S5 Cu2 108.7(5) . . ?
C22 S6 C23 103.1(5) . . ?
C22 S6 Cu2 93.8(3) . . ?
C23 S6 Cu2 107.4(4) . . ?
C13 N2 C17 111.8(8) . . ?
C13 N2 C21 112.6(8) . . ?
C17 N2 C21 110.2(7) . . ?
C13 N2 Cu2 107.7(6) . . ?
C17 N2 Cu2 107.7(6) . . ?
C21 N2 Cu2 106.5(5) . . ?
N2 C13 C14 112.4(8) . . ?
C13 C14 S4 114.4(6) . . ?
C16 C15 S4 111.3(10) . . ?
N2 C17 C18 113.7(8) . . ?
C17 C18 S5 113.7(7) . . ?
C20 C19 S5 123.9(19) . . ?
C20' C19 S5 106.7(14) . . ?
N2 C21 C22 113.2(7) . . ?
C21 C22 S6 115.2(6) . . ?
C24 C23 S6 114.1(8) . . ?
O2 Cl1 O1 110.9(5) . . ?
O2 Cl1 O4 105.5(7) . . ?
O1 Cl1 O4 105.5(6) . . ?
O2 Cl1 O3 112.6(5) . . ?
O1 Cl1 O3 114.7(5) . . ?
O4 Cl1 O3 106.9(5) . . ?
O5 Cl2 O6 111.8(5) . . ?
O5 Cl2 O7 109.0(5) . . ?
O6 Cl2 O7 109.7(4) . . ?
O5 Cl2 O8 107.6(5) . . ?
O6 Cl2 O8 109.4(5) . . ?
O7 Cl2 O8 109.3(5) . . ?
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 N1 2.160(6) . ?
Cu1 S2 2.258(3) . ?
Cu1 S3 2.260(3) . ?
Cu1 S1 2.273(2) . ?
S1 C3 1.806(9) . ?
S1 C2 1.814(8) . ?
S2 C6 1.801(10) . ?
S2 C7 1.860(11) . ?
S3 C11 1.802(11) . ?
S3 C10 1.805(8) . ?
N1 C1 1.442(9) . ?
N1 C5 1.454(10) . ?
N1 C9 1.483(10) . ?
C1 C2 1.530(10) . ?
C3 C4 1.444(11) . ?
C5 C6 1.511(11) . ?
C7 C8 1.352(15) . ?
C9 C10 1.533(11) . ?
C11 C12 1.406(13) . ?
Cu2 N2 2.141(7) . ?
Cu2 S5 2.259(3) . ?
Cu2 S4 2.258(3) . ?
Cu2 S6 2.266(3) . ?
S4 C14 1.778(10) . ?
S4 C15 1.813(12) . ?
S5 C18 1.823(10) . ?
S5 C19 1.832(13) . ?
S6 C22 1.789(9) . ?
S6 C23 1.808(9) . ?
N2 C13 1.459(10) . ?
N2 C17 1.465(11) . ?
N2 C21 1.471(10) . ?
C13 C14 1.516(11) . ?
C15 C16 1.372(14) . ?
C17 C18 1.511(12) . ?
C19 C20 1.30(3) . ?
C19 C20' 1.37(2) . ?
C21 C22 1.494(10) . ?
C23 C24 1.436(11) . ?
Cl1 O2 1.369(7) . ?
Cl1 O1 1.390(7) . ?
Cl1 O4 1.412(9) . ?
Cl1 O3 1.425(7) . ?
Cl2 O5 1.394(7) . ?
Cl2 O6 1.411(7) . ?
Cl2 O7 1.413(6) . ?
Cl2 O8 1.419(7) . ?
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
N1 Cu1 S1 C3 -93.4(4) . . . . ?
S2 Cu1 S1 C3 -2.2(4) . . . . ?
S3 Cu1 S1 C3 174.6(4) . . . . ?
N1 Cu1 S1 C2 10.2(4) . . . . ?
S2 Cu1 S1 C2 101.4(3) . . . . ?
S3 Cu1 S1 C2 -81.8(3) . . . . ?
N1 Cu1 S2 C6 13.2(4) . . . . ?
S3 Cu1 S2 C6 105.1(4) . . . . ?
S1 Cu1 S2 C6 -78.3(4) . . . . ?
N1 Cu1 S2 C7 -87.8(5) . . . . ?
S3 Cu1 S2 C7 4.1(5) . . . . ?
S1 Cu1 S2 C7 -179.3(4) . . . . ?
N1 Cu1 S3 C11 -91.8(4) . . . . ?
S2 Cu1 S3 C11 176.9(4) . . . . ?
S1 Cu1 S3 C11 0.0(4) . . . . ?
N1 Cu1 S3 C10 13.9(4) . . . . ?
S2 Cu1 S3 C10 -77.5(3) . . . . ?
S1 Cu1 S3 C10 105.7(3) . . . . ?
S2 Cu1 N1 C1 -109.8(6) . . . . ?
S3 Cu1 N1 C1 127.9(5) . . . . ?
S1 Cu1 N1 C1 13.8(6) . . . . ?
S2 Cu1 N1 C5 11.0(6) . . . . ?
S3 Cu1 N1 C5 -111.2(6) . . . . ?
S1 Cu1 N1 C5 134.6(6) . . . . ?
S2 Cu1 N1 C9 132.4(5) . . . . ?
S3 Cu1 N1 C9 10.2(5) . . . . ?
S1 Cu1 N1 C9 -104.0(5) . . . . ?
C5 N1 C1 C2 -157.9(7) . . . . ?
C9 N1 C1 C2 75.7(8) . . . . ?
Cu1 N1 C1 C2 -39.7(8) . . . . ?
N1 C1 C2 S1 53.7(9) . . . . ?
C3 S1 C2 C1 79.0(7) . . . . ?
Cu1 S1 C2 C1 -33.9(6) . . . . ?
C2 S1 C3 C4 -165.4(8) . . . . ?
Cu1 S1 C3 C4 -66.3(8) . . . . ?
C1 N1 C5 C6 79.7(9) . . . . ?
C9 N1 C5 C6 -155.4(8) . . . . ?
Cu1 N1 C5 C6 -37.8(9) . . . . ?
N1 C5 C6 S2 55.2(10) . . . . ?
C7 S2 C6 C5 74.1(8) . . . . ?
Cu1 S2 C6 C5 -38.4(7) . . . . ?
C6 S2 C7 C8 -179.4(13) . . . . ?
Cu1 S2 C7 C8 -81.8(13) . . . . ?
C1 N1 C9 C10 -153.1(7) . . . . ?
C5 N1 C9 C10 80.9(9) . . . . ?
Cu1 N1 C9 C10 -37.5(8) . . . . ?
N1 C9 C10 S3 55.2(9) . . . . ?
C11 S3 C10 C9 68.6(8) . . . . ?
Cu1 S3 C10 C9 -38.3(7) . . . . ?
C10 S3 C11 C12 85.8(10) . . . . ?
Cu1 S3 C11 C12 -175.7(9) . . . . ?
N2 Cu2 S4 C14 10.2(4) . . . . ?
S5 Cu2 S4 C14 -81.4(4) . . . . ?
S6 Cu2 S4 C14 101.8(4) . . . . ?
N2 Cu2 S4 C15 -93.4(5) . . . . ?
S5 Cu2 S4 C15 175.0(4) . . . . ?
S6 Cu2 S4 C15 -1.8(5) . . . . ?
N2 Cu2 S5 C18 11.6(4) . . . . ?
S4 Cu2 S5 C18 102.6(4) . . . . ?
S6 Cu2 S5 C18 -80.6(4) . . . . ?
N2 Cu2 S5 C19 -89.3(6) . . . . ?
S4 Cu2 S5 C19 1.8(5) . . . . ?
S6 Cu2 S5 C19 178.6(5) . . . . ?
N2 Cu2 S6 C22 9.6(4) . . . . ?
S5 Cu2 S6 C22 101.8(3) . . . . ?
S4 Cu2 S6 C22 -81.5(3) . . . . ?
N2 Cu2 S6 C23 -95.4(4) . . . . ?
S5 Cu2 S6 C23 -3.2(4) . . . . ?
S4 Cu2 S6 C23 173.5(4) . . . . ?
S5 Cu2 N2 C13 132.3(6) . . . . ?
S4 Cu2 N2 C13 14.1(6) . . . . ?
S6 Cu2 N2 C13 -107.1(6) . . . . ?
S5 Cu2 N2 C17 11.6(6) . . . . ?
S4 Cu2 N2 C17 -106.6(6) . . . . ?
S6 Cu2 N2 C17 132.2(6) . . . . ?
S5 Cu2 N2 C21 -106.7(6) . . . . ?
S4 Cu2 N2 C21 135.1(6) . . . . ?
S6 Cu2 N2 C21 13.9(6) . . . . ?
C17 N2 C13 C14 78.4(10) . . . . ?
C21 N2 C13 C14 -156.8(8) . . . . ?
Cu2 N2 C13 C14 -39.6(9) . . . . ?
N2 C13 C14 S4 53.9(10) . . . . ?
C15 S4 C14 C13 77.1(9) . . . . ?
Cu2 S4 C14 C13 -35.1(8) . . . . ?
C14 S4 C15 C16 178.7(11) . . . . ?
Cu2 S4 C15 C16 -81.8(11) . . . . ?
C13 N2 C17 C18 -155.7(8) . . . . ?
C21 N2 C17 C18 78.2(10) . . . . ?
Cu2 N2 C17 C18 -37.7(10) . . . . ?
N2 C17 C18 S5 52.7(11) . . . . ?
C19 S5 C18 C17 74.4(9) . . . . ?
Cu2 S5 C18 C17 -35.3(8) . . . . ?
C18 S5 C19 C20 132.0(26) . . . . ?
Cu2 S5 C19 C20 -130.5(26) . . . . ?
C18 S5 C19 C20' -177.2(14) . . . . ?
Cu2 S5 C19 C20' -79.7(14) . . . . ?
C13 N2 C21 C22 78.4(9) . . . . ?
C17 N2 C21 C22 -156.0(8) . . . . ?
Cu2 N2 C21 C22 -39.4(9) . . . . ?
N2 C21 C22 S6 53.9(10) . . . . ?
C23 S6 C22 C21 74.3(7) . . . . ?
Cu2 S6 C22 C21 -34.5(7) . . . . ?
C22 S6 C23 C24 75.6(9) . . . . ?
Cu2 S6 C23 C24 173.9(8) . . . . ?
