#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180097 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/43/7054392.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_7054392
loop_
_publ_author_name
'Sobiesiak, Marta'
'Muzioł, Tadeusz'
'Rozalski, Marek'
'Krajewska, Urszula'
'Budzisz, Elzbieta'
_publ_section_title
;
 Co(ii), Ni(ii) and Cu(ii) complexes with phenylthiazole and
 thiosemicarbazone-derived ligands: synthesis, structure and cytotoxic
 effects
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              5349
_journal_paper_doi               10.1039/C4NJ00977K
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety
'(Cu 2+)2, (N O3 -1)2, 4(C14 H13 N3 S ), (Cu 2+), (N O3 1-)4'
_chemical_formula_sum            'C56 H52 Cu3 N18 O18 S4'
_chemical_formula_weight         1584.02
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   19.8159(6)
_cell_length_b                   13.1908(6)
_cell_length_c                   25.0863(9)
_cell_measurement_reflns_used    16524
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.02
_cell_volume                     6557.2(4)
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED 171'
_computing_molecular_graphics    'WinGX v1.80.05'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Sapphire CCD diffractometer'
_diffrn_measurement_method       'omega - 2theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16524
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.02
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.8433
_exptl_absorpt_correction_T_min  0.7496
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular block'
_exptl_crystal_F_000             3236
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0654P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                3896
_reflns_number_total             6694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00977k2.cif
_cod_data_source_block           mr43-sch_shape
_cod_depositor_comments
'Adding full bibliography for 7054390--7054393.cif.'
_cod_database_code               7054392
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
Cu1 Cu 0.18416(2) 0.58216(4) 0.051881(16) 0.02784(13) Uani 1 1 d .
N1 N 0.12542(14) 0.5648(2) 0.11525(11) 0.0286(7) Uani 1 1 d .
C2 C 0.12176(19) 0.6032(3) 0.16412(14) 0.0336(9) Uani 1 1 d .
C21 C 0.1696(2) 0.6822(4) 0.18213(15) 0.0467(11) Uani 1 1 d .
H21A H 0.1957 0.7055 0.1523 0.070 Uiso 1 1 calc R
H21B H 0.1991 0.6543 0.2087 0.070 Uiso 1 1 calc R
H21C H 0.1449 0.7380 0.1971 0.070 Uiso 1 1 calc R
C3 C 0.0689(2) 0.5559(3) 0.19153(15) 0.0408(10) Uani 1 1 d .
H3 H 0.0560 0.5692 0.2265 0.049 Uiso 1 1 calc R
C4 C 0.03954(19) 0.4870(3) 0.15835(15) 0.0380(10) Uani 1 1 d .
C41 C -0.0167(2) 0.4148(4) 0.16750(17) 0.0546(12) Uani 1 1 d .
H41A H -0.0311 0.4189 0.2040 0.082 Uiso 1 1 calc R
H41B H -0.0017 0.3471 0.1600 0.082 Uiso 1 1 calc R
H41C H -0.0538 0.4315 0.1445 0.082 Uiso 1 1 calc R
N5 N 0.07441(14) 0.4946(2) 0.11117(11) 0.0296(7) Uani 1 1 d .
C6 C 0.06957(18) 0.4411(3) 0.06355(14) 0.0317(9) Uani 1 1 d .
S7 S 0.00065(5) 0.37131(9) 0.04444(4) 0.0464(3) Uani 1 1 d .
C8 C 0.0402(2) 0.3479(3) -0.01495(15) 0.0428(10) Uani 1 1 d .
H8 H 0.0218 0.3091 -0.0422 0.051 Uiso 1 1 calc R
C9 C 0.10126(19) 0.3929(3) -0.01734(14) 0.0335(9) Uani 1 1 d .
C9A C 0.1497(2) 0.3887(3) -0.06220(14) 0.0369(9) Uani 1 1 d .
C9B C 0.2189(2) 0.3923(3) -0.05328(16) 0.0415(10) Uani 1 1 d .
H9B H 0.2355 0.3966 -0.0187 0.050 Uiso 1 1 calc R
C9C C 0.2632(2) 0.3894(3) -0.0960(2) 0.0560(13) Uani 1 1 d .
H9C H 0.3095 0.3928 -0.0899 0.067 Uiso 1 1 calc R
C9D C 0.2396(3) 0.3817(4) -0.1469(2) 0.0698(16) Uani 1 1 d .
H9D H 0.2695 0.3806 -0.1754 0.084 Uiso 1 1 calc R
C9E C 0.1714(3) 0.3755(4) -0.15590(18) 0.0673(15) Uani 1 1 d .
H9E H 0.1555 0.3689 -0.1906 0.081 Uiso 1 1 calc R
C9F C 0.1261(2) 0.3790(3) -0.11427(16) 0.0521(12) Uani 1 1 d .
H9F H 0.0800 0.3749 -0.1209 0.062 Uiso 1 1 calc R
N10 N 0.11804(14) 0.4487(2) 0.02802(11) 0.0284(7) Uani 1 1 d .
N11 N 0.24857(15) 0.6095(2) -0.00685(11) 0.0339(8) Uani 1 1 d .
C12 C 0.2503(2) 0.6329(3) -0.05865(15) 0.0393(10) Uani 1 1 d .
C22 C 0.1875(2) 0.6491(4) -0.08957(15) 0.0486(11) Uani 1 1 d .
H22A H 0.1690 0.5848 -0.0999 0.073 Uiso 1 1 calc R
H22B H 0.1974 0.6884 -0.1208 0.073 Uiso 1 1 calc R
H22C H 0.1553 0.6848 -0.0680 0.073 Uiso 1 1 calc R
C13 C 0.3174(2) 0.6307(3) -0.07642(17) 0.0490(11) Uani 1 1 d .
H13 H 0.3319 0.6448 -0.1109 0.059 Uiso 1 1 calc R
C14 C 0.3577(2) 0.6044(3) -0.03454(18) 0.0485(12) Uani 1 1 d .
C42 C 0.4316(2) 0.5827(4) -0.0312(2) 0.0691(15) Uani 1 1 d .
H42A H 0.4515 0.6241 -0.0040 0.104 Uiso 1 1 calc R
H42B H 0.4524 0.5976 -0.0649 0.104 Uiso 1 1 calc R
H42C H 0.4383 0.5125 -0.0227 0.104 Uiso 1 1 calc R
N15 N 0.31450(15) 0.5930(2) 0.00803(12) 0.0376(8) Uani 1 1 d .
C16 C 0.32337(18) 0.5545(3) 0.05944(16) 0.0368(10) Uani 1 1 d .
S17 S 0.39806(5) 0.54890(11) 0.09283(5) 0.0594(4) Uani 1 1 d .
C18 C 0.3557(2) 0.4958(4) 0.14500(18) 0.0599(13) Uani 1 1 d .
H18 H 0.3761 0.4765 0.1768 0.072 Uiso 1 1 calc R
C19 C 0.2889(2) 0.4849(3) 0.13476(15) 0.0382(10) Uani 1 1 d .
N20 N 0.26986(15) 0.5231(2) 0.08502(11) 0.0314(7) Uani 1 1 d .
C9G C 0.2418(2) 0.4276(4) 0.16890(15) 0.0463(11) Uani 1 1 d .
C9H C 0.1970(2) 0.3590(3) 0.14725(17) 0.0466(11) Uani 1 1 d .
H9H H 0.1936 0.3527 0.1104 0.056 Uiso 1 1 calc R
C9I C 0.1568(3) 0.2987(4) 0.1803(2) 0.0697(15) Uani 1 1 d .
H9I H 0.1261 0.2533 0.1655 0.084 Uiso 1 1 calc R
C9J C 0.1626(4) 0.3067(6) 0.2341(3) 0.100(2) Uani 1 1 d .
H9J H 0.1362 0.2665 0.2563 0.119 Uiso 1 1 calc R
C9K C 0.2070(4) 0.3736(7) 0.2553(2) 0.107(3) Uani 1 1 d .
H9K H 0.2109 0.3780 0.2922 0.129 Uiso 1 1 calc R
C9L C 0.2466(3) 0.4351(4) 0.22410(18) 0.0744(17) Uani 1 1 d .
H9L H 0.2763 0.4811 0.2396 0.089 Uiso 1 1 calc R
N31 N 0.1362(2) 0.7729(3) 0.03024(13) 0.0459(9) Uani 1 1 d .
O3 O 0.11764(12) 0.6801(2) 0.02242(9) 0.0358(6) Uani 1 1 d .
O8 O 0.1033(2) 0.8399(3) 0.00971(15) 0.0871(13) Uani 1 1 d .
O9 O 0.18678(18) 0.7877(3) 0.05772(12) 0.0621(9) Uani 1 1 d .
Cu2 Cu 0.0000 0.95522(7) 0.2500 0.0594(3) Uani 1 2 d S
N32 N -0.0032(2) 0.8191(4) 0.16686(18) 0.0678(12) Uani 1 1 d .
O31 O 0.03824(19) 0.8520(3) 0.20161(14) 0.0794(11) Uani 1 1 d .
O32 O 0.0194(2) 0.7715(3) 0.12884(16) 0.0981(14) Uani 1 1 d .
O33 O -0.0611(2) 0.8407(4) 0.1728(2) 0.1258(18) Uani 1 1 d .
N33 N 0.0578(3) 1.0945(4) 0.3125(2) 0.0812(14) Uani 1 1 d .
O34 O -0.00250(18) 1.0597(3) 0.30689(14) 0.0811(11) Uani 1 1 d .
O35 O 0.1019(2) 1.0582(3) 0.28409(18) 0.0951(13) Uani 1 1 d .
O36 O 0.0680(3) 1.1596(4) 0.3453(2) 0.1275(19) Uani 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'
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'
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
N11 Cu1 N1 173.98(12) . .
N11 Cu1 O3 91.86(12) . .
N1 Cu1 O3 89.08(11) . .
N11 Cu1 N20 80.61(12) . .
N1 Cu1 N20 96.74(12) . .
O3 Cu1 N20 161.67(12) . .
N11 Cu1 N10 108.42(12) . .
N1 Cu1 N10 77.50(11) . .
O3 Cu1 N10 91.34(11) . .
N20 Cu1 N10 106.88(11) . .
C2 N1 N5 106.6(3) . .
C2 N1 Cu1 136.7(3) . .
N5 N1 Cu1 116.7(2) . .
N1 C2 C3 108.9(3) . .
N1 C2 C21 121.1(3) . .
C3 C2 C21 130.1(3) . .
C2 C21 H21A 109.5 . .
C2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C4 C3 C2 108.5(3) . .
C4 C3 H3 125.8 . .
C2 C3 H3 125.8 . .
C3 C4 N5 105.2(3) . .
C3 C4 C41 130.9(4) . .
N5 C4 C41 123.9(4) . .
C4 C41 H41A 109.5 . .
C4 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C4 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N1 N5 C4 110.8(3) . .
N1 N5 C6 117.2(3) . .
C4 N5 C6 131.9(3) . .
N10 C6 N5 119.5(3) . .
N10 C6 S7 115.7(3) . .
N5 C6 S7 124.6(3) . .
C8 S7 C6 88.61(19) . .
C9 C8 S7 111.7(3) . .
C9 C8 H8 124.1 . .
S7 C8 H8 124.1 . .
C8 C9 N10 114.2(3) . .
C8 C9 C9A 126.8(4) . .
N10 C9 C9A 119.0(3) . .
C9F C9A C9B 119.0(4) . .
C9F C9A C9 119.9(4) . .
C9B C9A C9 121.1(3) . .
C9C C9B C9A 119.9(4) . .
C9C C9B H9B 120.0 . .
C9A C9B H9B 120.0 . .
C9D C9C C9B 120.6(5) . .
C9D C9C H9C 119.7 . .
C9B C9C H9C 119.7 . .
C9C C9D C9E 119.8(5) . .
C9C C9D H9D 120.1 . .
C9E C9D H9D 120.1 . .
C9D C9E C9F 121.0(5) . .
C9D C9E H9E 119.5 . .
C9F C9E H9E 119.5 . .
C9E C9F C9A 119.7(5) . .
C9E C9F H9F 120.2 . .
C9A C9F H9F 120.2 . .
C6 N10 C9 109.8(3) . .
C6 N10 Cu1 107.6(2) . .
C9 N10 Cu1 139.5(2) . .
C12 N11 N15 106.0(3) . .
C12 N11 Cu1 141.4(3) . .
N15 N11 Cu1 112.4(2) . .
N11 C12 C13 109.2(4) . .
N11 C12 C22 121.3(3) . .
C13 C12 C22 129.2(4) . .
C12 C22 H22A 109.5 . .
C12 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C12 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C14 C13 C12 108.3(4) . .
C14 C13 H13 125.8 . .
C12 C13 H13 125.8 . .
C13 C14 N15 105.2(4) . .
C13 C14 C42 131.7(4) . .
N15 C14 C42 123.0(4) . .
C14 C42 H42A 109.5 . .
C14 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C14 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N11 N15 C14 111.2(3) . .
N11 N15 C16 115.3(3) . .
C14 N15 C16 132.7(3) . .
N20 C16 N15 117.8(3) . .
N20 C16 S17 116.7(3) . .
N15 C16 S17 125.4(3) . .
C16 S17 C18 88.2(2) . .
C19 C18 S17 112.2(3) . .
C19 C18 H18 123.9 . .
S17 C18 H18 123.9 . .
C18 C19 N20 113.2(4) . .
C18 C19 C9G 124.2(4) . .
N20 C19 C9G 122.2(3) . .
C16 N20 C19 109.5(3) . .
C16 N20 Cu1 110.7(2) . .
C19 N20 Cu1 136.4(2) . .
C9H C9G C9L 118.9(5) . .
C9H C9G C19 121.0(3) . .
C9L C9G C19 119.8(5) . .
C9G C9H C9I 120.5(4) . .
C9G C9H H9H 119.8 . .
C9I C9H H9H 119.8 . .
C9J C9I C9H 119.7(6) . .
C9J C9I H9I 120.1 . .
C9H C9I H9I 120.1 . .
C9K C9J C9I 119.6(6) . .
C9K C9J H9J 120.2 . .
C9I C9J H9J 120.2 . .
C9J C9K C9L 122.2(6) . .
C9J C9K H9K 118.9 . .
C9L C9K H9K 118.9 . .
C9K C9L C9G 119.0(6) . .
C9K C9L H9L 120.5 . .
C9G C9L H9L 120.5 . .
O8 N31 O9 124.0(4) . .
O8 N31 O3 118.1(4) . .
O9 N31 O3 117.9(4) . .
N31 O3 Cu1 111.7(2) . .
O31 Cu2 O31 92.9(2) . 3
O31 Cu2 O34 158.46(15) . .
O31 Cu2 O34 91.53(16) 3 .
O31 Cu2 O34 91.53(16) . 3
O31 Cu2 O34 158.47(15) 3 3
O34 Cu2 O34 92.1(2) . 3
O33 N32 O32 124.8(5) . .
O33 N32 O31 117.0(5) . .
O32 N32 O31 118.2(5) . .
N32 O31 Cu2 114.1(3) . .
O36 N33 O35 123.7(6) . .
O36 N33 O34 119.0(6) . .
O35 N33 O34 117.3(5) . .
N33 O34 Cu2 107.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N11 1.982(3) .
Cu1 N1 1.984(3) .
Cu1 O3 1.988(3) .
Cu1 N20 2.045(3) .
Cu1 N10 2.275(3) .
N1 C2 1.329(4) .
N1 N5 1.375(4) .
C2 C3 1.400(5) .
C2 C21 1.478(5) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C3 C4 1.363(5) .
C3 H3 0.9300 .
C4 N5 1.374(4) .
C4 C41 1.484(6) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
N5 C6 1.391(4) .
C6 N10 1.314(4) .
C6 S7 1.715(4) .
S7 C8 1.711(4) .
C8 C9 1.349(5) .
C8 H8 0.9300 .
C9 N10 1.396(4) .
C9 C9A 1.480(5) .
C9A C9F 1.393(5) .
C9A C9B 1.391(5) .
C9B C9C 1.386(6) .
C9B H9B 0.9300 .
C9C C9D 1.363(7) .
C9C H9C 0.9300 .
C9D C9E 1.371(7) .
C9D H9D 0.9300 .
C9E C9F 1.378(6) .
C9E H9E 0.9300 .
C9F H9F 0.9300 .
N11 C12 1.336(4) .
N11 N15 1.376(4) .
C12 C13 1.401(6) .
C12 C22 1.483(6) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C13 C14 1.365(6) .
C13 H13 0.9300 .
C14 N15 1.376(5) .
C14 C42 1.495(6) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
N15 C16 1.397(5) .
C16 N20 1.307(5) .
C16 S17 1.702(4) .
S17 C18 1.705(5) .
C18 C19 1.357(6) .
C18 H18 0.9300 .
C19 N20 1.397(4) .
C19 C9G 1.475(6) .
C9G C9H 1.379(6) .
C9G C9L 1.392(6) .
C9H C9I 1.398(6) .
C9H H9H 0.9300 .
C9I C9J 1.361(8) .
C9I H9I 0.9300 .
C9J C9K 1.355(10) .
C9J H9J 0.9300 .
C9K C9L 1.373(9) .
C9K H9K 0.9300 .
C9L H9L 0.9300 .
N31 O8 1.214(4) .
N31 O9 1.231(4) .
N31 O3 1.293(4) .
Cu2 O31 1.975(4) .
Cu2 O31 1.975(4) 3
Cu2 O34 1.984(4) .
Cu2 O34 1.984(4) 3
N32 O33 1.191(5) .
N32 O32 1.226(5) .
N32 O31 1.274(5) .
N33 O36 1.205(6) .
N33 O35 1.226(6) .
N33 O34 1.288(6) .
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
N11 Cu1 N1 C2 3.1(14) .
O3 Cu1 N1 C2 -95.9(4) .
N20 Cu1 N1 C2 66.7(4) .
N10 Cu1 N1 C2 172.5(4) .
N11 Cu1 N1 N5 -175.5(11) .
O3 Cu1 N1 N5 85.5(2) .
N20 Cu1 N1 N5 -111.9(2) .
N10 Cu1 N1 N5 -6.1(2) .
N5 N1 C2 C3 1.1(4) .
Cu1 N1 C2 C3 -177.7(3) .
N5 N1 C2 C21 -179.8(3) .
Cu1 N1 C2 C21 1.5(6) .
N1 C2 C3 C4 -0.2(5) .
C21 C2 C3 C4 -179.2(4) .
C2 C3 C4 N5 -0.8(5) .
C2 C3 C4 C41 178.0(4) .
C2 N1 N5 C4 -1.6(4) .
Cu1 N1 N5 C4 177.4(2) .
C2 N1 N5 C6 -177.8(3) .
Cu1 N1 N5 C6 1.2(4) .
C3 C4 N5 N1 1.5(4) .
C41 C4 N5 N1 -177.4(4) .
C3 C4 N5 C6 176.9(4) .
C41 C4 N5 C6 -2.0(7) .
N1 N5 C6 N10 9.3(5) .
C4 N5 C6 N10 -165.9(4) .
N1 N5 C6 S7 -165.3(3) .
C4 N5 C6 S7 19.5(6) .
N10 C6 S7 C8 1.4(3) .
N5 C6 S7 C8 176.2(3) .
C6 S7 C8 C9 -0.2(3) .
S7 C8 C9 N10 -0.9(5) .
S7 C8 C9 C9A 179.6(3) .
C8 C9 C9A C9F 30.4(6) .
N10 C9 C9A C9F -149.2(4) .
C8 C9 C9A C9B -148.4(4) .
N10 C9 C9A C9B 32.1(6) .
C9F C9A C9B C9C 2.0(6) .
C9 C9A C9B C9C -179.3(4) .
C9A C9B C9C C9D -0.9(7) .
C9B C9C C9D C9E -0.7(8) .
C9C C9D C9E C9F 1.3(8) .
C9D C9E C9F C9A -0.1(8) .
C9B C9A C9F C9E -1.5(7) .
C9 C9A C9F C9E 179.8(4) .
N5 C6 N10 C9 -177.2(3) .
S7 C6 N10 C9 -2.1(4) .
N5 C6 N10 Cu1 -13.2(4) .
S7 C6 N10 Cu1 161.89(19) .
C8 C9 N10 C6 1.9(5) .
C9A C9 N10 C6 -178.5(3) .
C8 C9 N10 Cu1 -154.2(3) .
C9A C9 N10 Cu1 25.4(5) .
N11 Cu1 N10 C6 -170.9(2) .
N1 Cu1 N10 C6 10.2(2) .
O3 Cu1 N10 C6 -78.5(2) .
N20 Cu1 N10 C6 103.6(2) .
N11 Cu1 N10 C9 -14.5(4) .
N1 Cu1 N10 C9 166.7(4) .
O3 Cu1 N10 C9 77.9(4) .
N20 Cu1 N10 C9 -100.0(4) .
N1 Cu1 N11 C12 -132.4(11) .
O3 Cu1 N11 C12 -33.5(4) .
N20 Cu1 N11 C12 163.3(4) .
N10 Cu1 N11 C12 58.5(4) .
N1 Cu1 N11 N15 53.7(13) .
O3 Cu1 N11 N15 152.6(3) .
N20 Cu1 N11 N15 -10.6(2) .
N10 Cu1 N11 N15 -115.4(2) .
N15 N11 C12 C13 0.3(4) .
Cu1 N11 C12 C13 -173.9(3) .
N15 N11 C12 C22 175.9(4) .
Cu1 N11 C12 C22 1.7(7) .
N11 C12 C13 C14 0.6(5) .
C22 C12 C13 C14 -174.6(4) .
C12 C13 C14 N15 -1.1(5) .
C12 C13 C14 C42 174.6(5) .
C12 N11 N15 C14 -1.0(4) .
Cu1 N11 N15 C14 175.0(3) .
C12 N11 N15 C16 -172.0(3) .
Cu1 N11 N15 C16 4.0(4) .
C13 C14 N15 N11 1.4(5) .
C42 C14 N15 N11 -174.8(4) .
C13 C14 N15 C16 170.3(4) .
C42 C14 N15 C16 -5.9(7) .
N11 N15 C16 N20 10.5(5) .
C14 N15 C16 N20 -158.1(4) .
N11 N15 C16 S17 -167.1(3) .
C14 N15 C16 S17 24.3(6) .
N20 C16 S17 C18 2.2(3) .
N15 C16 S17 C18 179.8(4) .
C16 S17 C18 C19 0.2(4) .
S17 C18 C19 N20 -2.3(5) .
S17 C18 C19 C9G 170.3(3) .
N15 C16 N20 C19 178.4(3) .
S17 C16 N20 C19 -3.8(4) .
N15 C16 N20 Cu1 -18.9(4) .
S17 C16 N20 Cu1 158.9(2) .
C18 C19 N20 C16 3.9(5) .
C9G C19 N20 C16 -169.0(4) .
C18 C19 N20 Cu1 -152.4(3) .
C9G C19 N20 Cu1 34.7(6) .
N11 Cu1 N20 C16 16.0(3) .
N1 Cu1 N20 C16 -158.5(3) .
O3 Cu1 N20 C16 -50.8(5) .
N10 Cu1 N20 C16 122.5(3) .
N11 Cu1 N20 C19 172.1(4) .
N1 Cu1 N20 C19 -2.4(4) .
O3 Cu1 N20 C19 105.3(5) .
N10 Cu1 N20 C19 -81.4(4) .
C18 C19 C9G C9H -132.9(5) .
N20 C19 C9G C9H 39.2(6) .
C18 C19 C9G C9L 40.8(6) .
N20 C19 C9G C9L -147.1(4) .
C9L C9G C9H C9I 0.6(6) .
C19 C9G C9H C9I 174.4(4) .
C9G C9H C9I C9J -1.0(7) .
C9H C9I C9J C9K 0.4(10) .
C9I C9J C9K C9L 0.6(12) .
C9J C9K C9L C9G -1.0(10) .
C9H C9G C9L C9K 0.4(7) .
C19 C9G C9L C9K -173.5(5) .
O8 N31 O3 Cu1 173.1(3) .
O9 N31 O3 Cu1 -6.3(4) .
N11 Cu1 O3 N31 -74.1(2) .
N1 Cu1 O3 N31 100.0(2) .
N20 Cu1 O3 N31 -9.0(5) .
N10 Cu1 O3 N31 177.5(2) .
O33 N32 O31 Cu2 -11.8(6) .
O32 N32 O31 Cu2 165.2(4) .
O31 Cu2 O31 N32 84.8(3) 3
O34 Cu2 O31 N32 -173.6(4) .
O34 Cu2 O31 N32 -74.1(3) 3
O36 N33 O34 Cu2 179.9(5) .
O35 N33 O34 Cu2 -0.7(6) .
O31 Cu2 O34 N33 21.8(7) .
O31 Cu2 O34 N33 123.5(3) 3
O34 Cu2 O34 N33 -77.7(3) 3
