#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:51:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179350 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/47/4324764.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_4324764
loop_
_publ_author_name
'Vladimir B. Arion'
'Peter Rapta'
'Joshua Telser'
'Sergiu S. Shova'
'Martin Breza'
'Karol Lušpai'
'Jozef Kožišek'
_publ_section_title
;
 Syntheses, Electronic Structures, and EPR/UV-Vis-NIR
 Spectroelectrochemistry of Nickel(II), Copper(II), and Zinc(II) Complexes
 with a Tetradentate Ligand Based on S-Methylisothiosemicarbazide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2918
_journal_page_last               2931
_journal_paper_doi               10.1021/ic102277v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C23 H31 Cu N3 O3 S'
_chemical_formula_sum            'C23 H31 Cu N3 O3 S'
_chemical_formula_weight         493.11
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   31.637(6)
_cell_length_b                   6.9058(14)
_cell_length_c                   10.956(2)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.68
_cell_volume                     2393.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            57330
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.8953
_exptl_absorpt_correction_T_min  0.4935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       plate
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2546
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0383P)²+4.1846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                2104
_reflns_number_total             2546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102277v_si_002_1.cif
_cod_data_source_block           VLAR023
_cod_original_cell_volume        2393.6(8)
_cod_database_code               4324764
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.211898(13) 0.2500 0.12473(4) 0.02069(14) Uani 1 2 d S . .
S1 S 0.34676(3) 0.2500 0.01069(9) 0.0264(2) Uani 1 2 d S . .
O2 O 0.20628(7) 0.2500 0.3005(2) 0.0244(6) Uani 1 2 d S . .
O1 O 0.15333(8) 0.2500 0.0966(2) 0.0347(7) Uani 1 2 d S A .
N3 N 0.27253(9) 0.2500 0.1390(3) 0.0212(6) Uani 1 2 d S . .
N1 N 0.22561(9) 0.2500 -0.0451(3) 0.0288(7) Uani 1 2 d S . .
N2 N 0.26881(9) 0.2500 -0.0744(3) 0.0298(7) Uani 1 2 d S . .
C20 C 0.06381(11) 0.2500 0.1133(3) 0.0245(8) Uani 1 2 d SD . .
C12 C 0.21715(12) 0.2500 0.5112(3) 0.0274(8) Uani 1 2 d S . .
H1 H 0.1875 0.2799 0.5104 0.041 Uiso 0.50 1 d PR . .
H2 H 0.2320 0.3456 0.5583 0.041 Uiso 0.50 1 d PR . .
H3 H 0.2214 0.1246 0.5469 0.041 Uiso 0.50 1 d PR . .
C7 C 0.19937(12) 0.2500 -0.1358(3) 0.0278(8) Uani 1 2 d S . .
H4 H 0.2105 0.2500 -0.2143 0.033 Uiso 1 2 d SR . .
C10 C 0.27879(13) 0.2500 0.3594(4) 0.0373(10) Uani 1 2 d S . .
C1 C 0.13348(11) 0.2500 -0.0070(3) 0.0186(7) Uani 1 2 d S . .
C2 C 0.08784(11) 0.2500 -0.0082(3) 0.0199(7) Uani 1 2 d S A .
C3 C 0.06795(12) 0.2500 -0.1198(3) 0.0357(10) Uani 1 2 d S . .
H5 H 0.0386 0.2500 -0.1195 0.043 Uiso 1 2 d SR A .
C4 C 0.08830(12) 0.2500 -0.2353(3) 0.0298(9) Uani 1 2 d S . .
C5 C 0.13128(11) 0.2500 -0.2339(3) 0.0202(7) Uani 1 2 d S . .
H6 H 0.1458 0.2500 -0.3077 0.024 Uiso 1 2 d SR A .
C6 C 0.15455(11) 0.2500 -0.1232(3) 0.0208(7) Uani 1 2 d S A .
C22 C 0.07463(10) 0.4308(4) 0.1861(3) 0.0406(7) Uani 1 1 d . A .
H7 H 0.0666 0.5437 0.1405 0.061 Uiso 1 1 d R . .
H8 H 0.1045 0.4339 0.2014 0.061 Uiso 1 1 d R . .
H9 H 0.0597 0.4290 0.2623 0.061 Uiso 1 1 d R . .
C11 C 0.23384(11) 0.2500 0.3832(3) 0.0251(8) Uani 1 2 d S . .
C15 C 0.35212(13) 0.2500 -0.1523(4) 0.0413(11) Uani 1 2 d S . .
H10 H 0.3387 0.1370 -0.1853 0.062 Uiso 0.50 1 d PR . .
H11 H 0.3816 0.2500 -0.1735 0.062 Uiso 1 2 d SR . .
H12 H 0.3390 0.3640 -0.1852 0.062 Uiso 0.50 1 d PR . .
C8 C 0.29145(10) 0.2500 0.0235(3) 0.0220(7) Uani 1 2 d S . .
C43 C 0.08810(12) 0.2500 -0.4670(3) 0.0314(9) Uani 1 2 d S . .
H13 H 0.0720 0.2198 -0.5388 0.047 Uiso 0.50 1 d PR . .
H14 H 0.0950 0.3854 -0.4669 0.047 Uiso 0.50 1 d PR . .
H15 H 0.1137 0.1751 -0.4668 0.047 Uiso 0.50 1 d PR . .
C9 C 0.29485(12) 0.2500 0.2416(3) 0.0294(8) Uani 1 2 d S . .
H16 H 0.3241 0.2500 0.2337 0.035 Uiso 1 2 d SR . .
C21 C 0.0151(4) 0.2500 0.093(4) 0.053(18) Uiso 0.20 2 d SPD A 1
H17 H 0.0064 0.3775 0.0683 0.080 Uiso 0.10 1 d PR A 1
H18 H 0.0091 0.1600 0.0281 0.080 Uiso 0.10 1 d PR A 1
H19 H -0.0001 0.2125 0.1648 0.080 Uiso 0.10 1 d PR A 1
C21X C 0.01644(16) 0.1940(16) 0.0952(8) 0.014(2) Uiso 0.40 1 d PD . 2
H20 H 0.0090 0.0728 0.0576 0.021 Uiso 0.40 1 d PR . 2
H21 H 0.0022 0.1972 0.1724 0.021 Uiso 0.40 1 d PR . 2
H22 H 0.0038 0.2936 0.0459 0.021 Uiso 0.40 1 d PR . 2
C40 C 0.06186(15) 0.2010(6) -0.3517(4) 0.0239(14) Uani 0.50 1 d P . .
C14 C 0.35612(12) 0.2500 0.4388(4) 0.0317(9) Uani 1 2 d S . .
H23 H 0.3730 0.2107 0.5073 0.048 Uiso 0.50 1 d PR . .
H24 H 0.3660 0.1855 0.3666 0.048 Uiso 0.50 1 d PR . .
H25 H 0.3584 0.3876 0.4280 0.048 Uiso 0.50 1 d PR . .
O3 O 0.29821(12) 0.1395(6) 0.5622(3) 0.0338(9) Uani 0.50 1 d P . .
C13 C 0.30966(16) 0.1963(6) 0.4612(5) 0.0270(13) Uani 0.50 1 d P . .
C42 C 0.04597(17) -0.0100(8) -0.3567(5) 0.0290(12) Uani 0.50 1 d P . .
H26 H 0.0298 -0.0368 -0.2846 0.044 Uiso 0.50 1 d PR . .
H27 H 0.0284 -0.0263 -0.4274 0.044 Uiso 0.50 1 d PR . .
H28 H 0.0695 -0.0977 -0.3612 0.044 Uiso 0.50 1 d PR . .
C41 C 0.02395(18) 0.3380(9) -0.3515(5) 0.0356(13) Uani 0.50 1 d P . .
H29 H 0.0069 0.3114 -0.2810 0.053 Uiso 0.50 1 d PR . .
H30 H 0.0334 0.4700 -0.3490 0.053 Uiso 0.50 1 d PR . .
H31 H 0.0075 0.3174 -0.4240 0.053 Uiso 0.50 1 d PR . .
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
O1 Cu1 N1 93.67(12) . .
O1 Cu1 N3 175.19(12) . .
N1 Cu1 N3 81.52(12) . .
O1 Cu1 O2 94.18(11) . .
N1 Cu1 O2 172.15(12) . .
N3 Cu1 O2 90.62(11) . .
C8 S1 C15 100.02(18) . .
C11 O2 Cu1 130.9(2) . .
C1 O1 Cu1 128.4(2) . .
C9 N3 C8 122.5(3) . .
C9 N3 Cu1 126.8(2) . .
C8 N3 Cu1 110.7(2) . .
C7 N1 N2 116.7(3) . .
C7 N1 Cu1 127.0(3) . .
N2 N1 Cu1 116.3(2) . .
C8 N2 N1 110.5(3) . .
C22 C20 C22 110.4(3) . 8_565
C22 C20 C2 110.12(19) . .
C22 C20 C2 110.12(19) 8_565 .
C22 C20 C21 107.4(9) . .
C22 C20 C21 107.4(9) 8_565 .
C2 C20 C21 111.4(18) . .
C22 C20 C21X 119.1(5) . .
C22 C20 C21X 94.5(4) 8_565 .
C2 C20 C21X 111.5(4) . .
C22 C20 C21X 94.5(4) . 8_565
C22 C20 C21X 119.1(5) 8_565 8_565
C2 C20 C21X 111.5(4) . 8_565
C11 C12 H1 109.6 . .
C11 C12 H2 109.4 . .
H1 C12 H2 109.5 . .
C11 C12 H3 109.4 . .
H1 C12 H3 109.5 . .
H2 C12 H3 109.5 . .
N1 C7 C6 124.3(3) . .
N1 C7 H4 117.8 . .
C6 C7 H4 117.8 . .
C9 C10 C11 121.9(3) . .
C9 C10 C13 116.4(4) . .
C11 C10 C13 119.8(4) . .
C9 C10 C13 116.4(4) . 8_565
C11 C10 C13 119.8(4) . 8_565
O1 C1 C6 123.4(3) . .
O1 C1 C2 119.5(3) . .
C6 C1 C2 117.1(3) . .
C3 C2 C1 117.7(3) . .
C3 C2 C20 123.0(3) . .
C1 C2 C20 119.2(3) . .
C2 C3 C4 125.8(3) . .
C2 C3 H5 117.0 . .
C4 C3 H5 117.1 . .
C5 C4 C3 116.3(3) . .
C5 C4 C40 123.0(3) . 8_565
C3 C4 C40 119.0(3) . 8_565
C5 C4 C40 123.0(3) . .
C3 C4 C40 119.0(3) . .
C4 C5 C6 121.9(3) . .
C4 C5 H6 119.0 . .
C6 C5 H6 119.1 . .
C5 C6 C7 115.7(3) . .
C5 C6 C1 121.1(3) . .
C7 C6 C1 123.2(3) . .
C20 C22 H7 109.5 . .
C20 C22 H8 109.4 . .
H7 C22 H8 109.5 . .
C20 C22 H9 109.6 . .
H7 C22 H9 109.5 . .
H8 C22 H9 109.5 . .
O2 C11 C10 123.5(3) . .
O2 C11 C12 115.5(3) . .
C10 C11 C12 121.0(3) . .
S1 C15 H10 109.5 . .
S1 C15 H11 109.5 . .
H10 C15 H11 109.8 . .
S1 C15 H12 109.5 . .
H10 C15 H12 109.5 . .
H11 C15 H12 109.1 . .
N2 C8 N3 120.9(3) . .
N2 C8 S1 119.2(3) . .
N3 C8 S1 119.9(2) . .
C40 C43 H13 109.6 . .
C40 C43 H13 115.5 8_565 .
C40 C43 H14 109.5 . .
C40 C43 H14 84.7 8_565 .
H13 C43 H14 109.5 . .
C40 C43 H15 109.3 . .
C40 C43 H15 124.5 8_565 .
H13 C43 H15 109.5 . .
H14 C43 H15 109.5 . .
N3 C9 C10 126.4(3) . .
N3 C9 H16 116.8 . .
C10 C9 H16 116.8 . .
C20 C21 H17 108.8 . .
C20 C21 H18 107.5 . .
H17 C21 H18 109.5 . .
C20 C21 H19 112.0 . .
H17 C21 H19 109.5 . .
H18 C21 H19 109.5 . .
C20 C21 H20 101.0 . .
H17 C21 H20 137.8 . .
H19 C21 H20 85.1 . .
C20 C21 H21 105.6 . .
H17 C21 H21 116.5 . .
H18 C21 H21 108.5 . .
H20 C21 H21 81.8 . .
C20 C21 H22 128.1 . .
H18 C21 H22 68.7 . .
H19 C21 H22 117.9 . .
H20 C21 H22 96.5 . .
H21 C21 H22 125.1 . .
C21X C21X C20 75.7(4) 8_565 .
C20 C21X H17 91.2 . .
C21X C21X H18 107.0 8_565 .
C20 C21X H18 117.6 . .
H17 C21X H18 90.4 . .
C21X C21X H19 82.1 8_565 .
C20 C21X H19 113.6 . .
H17 C21X H19 85.3 . .
H18 C21X H19 128.6 . .
C21X C21X H20 150.4 8_565 .
C20 C21X H20 120.4 . .
H17 C21X H20 132.1 . .
H19 C21X H20 109.3 . .
C21X C21X H21 88.7 8_565 .
C20 C21X H21 109.5 . .
H17 C21X H21 93.5 . .
H18 C21X H21 132.5 . .
H20 C21X H21 106.4 . .
C20 C21X H22 107.1 . .
H18 C21X H22 65.0 . .
H19 C21X H22 97.3 . .
H20 C21X H22 106.2 . .
H21 C21X H22 106.4 . .
C40 C40 C41 102.6(4) 8_565 8_565
C40 C40 C41 51.7(3) 8_565 .
C41 C40 C41 50.9(6) 8_565 .
C40 C40 C42 160.9(3) 8_565 .
C41 C40 C42 58.4(4) 8_565 .
C41 C40 C42 109.2(4) . .
C40 C40 C43 77.39(16) 8_565 .
C41 C40 C43 124.9(4) 8_565 .
C41 C40 C43 106.6(4) . .
C42 C40 C43 110.6(3) . .
C40 C40 C4 77.49(16) 8_565 .
C41 C40 C4 124.7(4) 8_565 .
C41 C40 C4 106.6(3) . .
C42 C40 C4 114.1(3) . .
C43 C40 C4 109.4(3) . .
C13 C14 H23 118.4 8_565 .
C13 C14 H23 109.8 . .
C13 C14 H24 123.7 8_565 .
C13 C14 H24 109.3 . .
H23 C14 H24 109.5 . .
C13 C14 H25 81.6 8_565 .
C13 C14 H25 109.4 . .
H23 C14 H25 109.5 . .
H24 C14 H25 109.5 . .
C13 O3 O3 71.4(3) . 8_565
O3 O3 C13 45.7(2) 8_565 8_565
C13 C13 O3 108.6(3) 8_565 .
C13 C13 C10 75.94(17) 8_565 .
O3 C13 C10 123.1(4) . .
C13 C13 C14 76.01(17) 8_565 .
O3 C13 C14 120.2(4) . .
C10 C13 C14 115.9(4) . .
C13 C13 O3 45.7(2) 8_565 8_565
O3 C13 O3 62.9(4) . 8_565
C10 C13 O3 100.6(3) . 8_565
C14 C13 O3 98.8(3) . 8_565
C41 C42 C40 49.4(3) 8_565 .
C41 C42 H26 82.1 8_565 .
C40 C42 H26 109.0 . .
C41 C42 H27 80.9 8_565 .
C40 C42 H27 109.2 . .
H26 C42 H27 109.5 . .
C41 C42 H28 159.6 8_565 .
C40 C42 H28 110.2 . .
H26 C42 H28 109.5 . .
H27 C42 H28 109.5 . .
C41 C41 C40 77.4(4) 8_565 8_565
C41 C41 C42 149.5(3) 8_565 8_565
C40 C41 C42 72.3(4) 8_565 8_565
C41 C41 C40 51.7(3) 8_565 .
C42 C41 C40 97.9(4) 8_565 .
C41 C41 H29 79.0 8_565 .
C40 C41 H29 120.5 8_565 .
C42 C41 H29 118.8 8_565 .
C40 C41 H29 108.9 . .
C41 C41 H30 161.7 8_565 .
C40 C41 H30 84.5 8_565 .
C40 C41 H30 110.1 . .
H29 C41 H30 109.5 . .
C41 C41 H31 81.5 8_565 .
C40 C41 H31 119.7 8_565 .
C42 C41 H31 111.5 8_565 .
C40 C41 H31 109.4 . .
H29 C41 H31 109.5 . .
H30 C41 H31 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.878(3) .
Cu1 N1 1.910(3) .
Cu1 N3 1.925(3) .
Cu1 O2 1.933(2) .
S1 C8 1.755(3) .
S1 C15 1.794(4) .
O2 C11 1.258(4) .
O1 C1 1.297(4) .
N3 C9 1.327(5) .
N3 C8 1.400(4) .
N1 C7 1.295(5) .
N1 N2 1.404(4) .
N2 C8 1.289(5) .
C20 C22 1.521(3) .
C20 C22 1.521(3) 8_565
C20 C2 1.532(5) .
C20 C21 1.558(10) .
C20 C21X 1.561(5) 8_565
C12 C11 1.498(5) .
C12 H1 0.9599 .
C12 H2 0.9600 .
C12 H3 0.9600 .
C7 C6 1.425(5) .
C7 H4 0.9300 .
C10 C9 1.387(5) .
C10 C11 1.446(5) .
C10 C13 1.528(6) .
C10 C13 1.528(6) 8_565
C1 C6 1.437(5) .
C1 C2 1.444(5) .
C2 C3 1.375(5) .
C3 C4 1.420(5) .
C3 H5 0.9300 .
C4 C5 1.360(5) .
C4 C40 1.562(6) 8_565
C4 C40 1.562(6) .
C5 C6 1.420(5) .
C5 H6 0.9300 .
C22 H7 0.9600 .
C22 H8 0.9597 .
C22 H9 0.9600 .
C15 H10 0.9600 .
C15 H11 0.9600 .
C15 H12 0.9600 .
C43 C40 1.550(6) .
C43 C40 1.550(6) 8_565
C43 H13 0.9600 .
C43 H14 0.9600 .
C43 H15 0.9600 .
C9 H16 0.9300 .
C21 H17 0.9601 .
C21 H18 0.9600 .
C21 H19 0.9601 .
C21 H20 1.2968 .
C21 H21 1.0316 .
C21 H22 0.6928 .
C21X C21X 0.77(2) 8_565
C21X H18 0.8052 .
C21X H19 0.9333 .
C21X H20 0.9621 .
C21X H21 0.9595 .
C21X H22 0.9611 .
C40 C40 0.677(9) 8_565
C40 C41 1.229(7) 8_565
C40 C41 1.527(7) .
C40 C42 1.543(7) .
C14 C13 1.536(6) 8_565
C14 C13 1.536(6) .
C14 H23 0.9602 .
C14 H24 0.9600 .
C14 H25 0.9600 .
O3 C13 1.228(6) .
O3 O3 1.526(8) 8_565
O3 C13 1.625(6) 8_565
C13 C13 0.742(9) 8_565
C13 O3 1.625(6) 8_565
C42 C41 1.379(8) 8_565
C42 H26 0.9599 .
C42 H27 0.9600 .
C42 H28 0.9601 .
C41 C41 1.215(12) 8_565
C41 C40 1.229(7) 8_565
C41 C42 1.379(8) 8_565
C41 H29 0.9600 .
C41 H30 0.9600 .
C41 H31 0.9600 .
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_4
O1 Cu1 O2 C11 180.0 . .
N1 Cu1 O1 C1 0.0 . .
N1 Cu1 N3 C9 180.0 . .
O2 Cu1 N3 C9 0.0 . .
N1 Cu1 N3 C8 0.0 . .
O2 Cu1 N3 C8 180.0 . .
O1 Cu1 N1 N2 180.0 . .
N3 Cu1 N1 N2 0.0 . .
C7 N1 N2 C8 180.0 . .
Cu1 N1 N2 C8 0.0 . .
N2 N1 C7 C6 180.0 . .
Cu1 N1 C7 C6 0.0 . .
Cu1 O1 C1 C6 0.0 . .
Cu1 O1 C1 C2 180.0 . .
O1 C1 C2 C3 180.0 . .
C6 C1 C2 C3 0.0 . .
O1 C1 C2 C20 0.0 . .
C6 C1 C2 C20 180.0 . .
C22 C20 C2 C3 -119.0(2) . .
C22 C20 C2 C3 119.0(2) 8_565 .
C21 C20 C2 C3 0.0 . .
C21X C20 C2 C3 15.4(5) . .
C21X C20 C2 C3 -15.4(5) 8_565 .
C22 C20 C2 C1 61.0(2) . .
C22 C20 C2 C1 -61.0(2) 8_565 .
C21 C20 C2 C1 180.0 . .
C21X C20 C2 C1 -164.6(5) . .
C21X C20 C2 C1 164.6(5) 8_565 .
C1 C2 C3 C4 0.0 . .
C20 C2 C3 C4 180.0 . .
C2 C3 C4 C5 0.0 . .
C2 C3 C4 C40 -165.66(19) . 8_565
C2 C3 C4 C40 165.66(19) . .
C3 C4 C5 C6 0.0 . .
C40 C4 C5 C6 165.0(2) 8_565 .
C40 C4 C5 C6 -165.0(2) . .
C4 C5 C6 C7 180.0 . .
C4 C5 C6 C1 0.0 . .
N1 C7 C6 C5 180.0 . .
N1 C7 C6 C1 0.0 . .
O1 C1 C6 C5 180.0 . .
C2 C1 C6 C5 0.0 . .
O1 C1 C6 C7 0.0 . .
C2 C1 C6 C7 180.0 . .
Cu1 O2 C11 C10 0.0 . .
Cu1 O2 C11 C12 180.0 . .
C9 C10 C11 O2 0.0 . .
C13 C10 C11 O2 -163.7(2) . .
C13 C10 C11 O2 163.7(2) 8_565 .
C9 C10 C11 C12 180.0 . .
C13 C10 C11 C12 16.3(2) . .
C13 C10 C11 C12 -16.3(2) 8_565 .
N1 N2 C8 N3 0.0 . .
N1 N2 C8 S1 180.0 . .
C9 N3 C8 N2 180.0 . .
Cu1 N3 C8 N2 0.0 . .
C9 N3 C8 S1 0.0 . .
Cu1 N3 C8 S1 180.0 . .
C15 S1 C8 N2 0.0 . .
C15 S1 C8 N3 180.0 . .
C8 N3 C9 C10 180.0 . .
Cu1 N3 C9 C10 0.0 . .
C11 C10 C9 N3 0.0 . .
C13 C10 C9 N3 164.3(2) . .
C13 C10 C9 N3 -164.3(2) 8_565 .
C22 C20 C21X C21X 34.2(2) . 8_565
C22 C20 C21X C21X 150.5(2) 8_565 8_565
C2 C20 C21X C21X -95.8(2) . 8_565
C21 C20 C21X C21X -3(8) . 8_565
C40 C43 C40 C41 96.8(5) 8_565 8_565
C40 C43 C40 C41 43.2(4) 8_565 .
C40 C43 C40 C42 161.8(3) 8_565 .
C40 C43 C40 C4 -71.7(3) 8_565 .
C5 C4 C40 C40 -98.28(15) . 8_565
C3 C4 C40 C40 97.07(13) . 8_565
C5 C4 C40 C41 164.9(4) . 8_565
C3 C4 C40 C41 0.2(6) . 8_565
C40 C4 C40 C41 -96.8(5) 8_565 8_565
C5 C4 C40 C41 -141.6(3) . .
C3 C4 C40 C41 53.8(4) . .
C40 C4 C40 C41 -43.3(4) 8_565 .
C5 C4 C40 C42 97.8(4) . .
C3 C4 C40 C42 -66.9(4) . .
C40 C4 C40 C42 -163.9(3) 8_565 .
C5 C4 C40 C43 -26.6(3) . .
C3 C4 C40 C43 168.70(17) . .
C40 C4 C40 C43 71.6(3) 8_565 .
O3 O3 C13 C13 0.000(2) 8_565 8_565
O3 O3 C13 C10 -85.0(4) 8_565 .
C13 O3 C13 C10 -85.0(4) 8_565 .
O3 O3 C13 C14 84.3(3) 8_565 .
C13 O3 C13 C14 84.3(3) 8_565 .
C13 O3 C13 O3 0.000(3) 8_565 8_565
C9 C10 C13 C13 97.15(15) . 8_565
C11 C10 C13 C13 -98.24(16) . 8_565
C9 C10 C13 O3 -159.6(4) . .
C11 C10 C13 O3 5.0(5) . .
C13 C10 C13 O3 103.3(4) 8_565 .
C9 C10 C13 C14 30.6(4) . .
C11 C10 C13 C14 -164.8(2) . .
C13 C10 C13 C14 -66.5(3) 8_565 .
C9 C10 C13 O3 136.0(2) . 8_565
C11 C10 C13 O3 -59.4(3) . 8_565
C13 C10 C13 O3 38.8(3) 8_565 8_565
C13 C14 C13 O3 -103.6(4) 8_565 .
C13 C14 C13 C10 66.5(3) 8_565 .
C13 C14 C13 O3 -40.0(3) 8_565 8_565
C40 C40 C42 C41 -7.3(8) 8_565 8_565
C41 C40 C42 C41 -2.0(2) . 8_565
C43 C40 C42 C41 -119.1(5) . 8_565
C4 C40 C42 C41 117.1(5) . 8_565
C40 C40 C41 C41 180.0 8_565 8_565
C42 C40 C41 C41 2.2(2) . 8_565
C43 C40 C41 C41 121.7(4) . 8_565
C4 C40 C41 C41 -121.5(4) . 8_565
C41 C40 C41 C40 180.0 8_565 8_565
C42 C40 C41 C40 -177.8(2) . 8_565
C43 C40 C41 C40 -58.3(4) . 8_565
C4 C40 C41 C40 58.5(4) . 8_565
C40 C40 C41 C42 2.4(3) 8_565 8_565
C41 C40 C41 C42 -177.6(3) 8_565 8_565
C42 C40 C41 C42 -175.4(5) . 8_565
C43 C40 C41 C42 -55.9(4) . 8_565
C4 C40 C41 C42 60.8(4) . 8_565
