#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:48:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179207 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313993.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_4313993
loop_
_publ_author_name
'Kyle J. Tubbs'
'Amy L. Fuller'
'Brian Bennett'
'Atta M. Arif'
'Lisa M. Berreau'
_publ_section_title
;
 Mononuclear N3S(thioether)-Ligated Copper(II) Methoxide Complexes:
 Synthesis, Characterization, and Hydrolytic Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4790
_journal_page_last               4791
_journal_paper_doi               10.1021/ic034661j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C27 H46 Cl Cu N5 O5 S'
_chemical_formula_weight         651.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.4682(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.7797(5)
_cell_length_b                   8.5654(2)
_cell_length_c                   28.6823(6)
_cell_measurement_reflns_used    4891
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     6424.0(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            10889
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.9336
_exptl_absorpt_correction_T_min  0.7802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         6722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0440
_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)+(0.0334P)²+12.9897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                5129
_reflns_number_total             6722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034661jsi20030612_093429_2.cif
_cod_data_source_block           usu076
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4313993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.153715(12) 0.40418(4) 0.117773(11) 0.01856(10) Uani 1 1 d . . .
S1 S 0.16610(3) 0.68371(8) 0.11741(3) 0.02322(17) Uani 1 1 d . . .
Cl1 Cl 0.14470(3) -0.07391(9) -0.06427(3) 0.03378(19) Uani 1 1 d . . .
O1 O 0.13624(7) 0.3961(2) 0.17868(6) 0.0215(4) Uani 1 1 d . . .
O2 O 0.11874(8) -0.0830(3) -0.02557(8) 0.0397(6) Uani 1 1 d . . .
O3 O 0.18999(11) -0.1633(3) -0.05451(15) 0.0916(13) Uani 1 1 d . . .
O4 O 0.15636(9) 0.0837(3) -0.07320(9) 0.0476(6) Uani 1 1 d . . .
O5 O 0.11104(14) -0.1333(5) -0.10637(11) 0.1086(15) Uani 1 1 d . . .
N1 N 0.17095(8) 0.4067(3) 0.05215(8) 0.0202(5) Uani 1 1 d . . .
N2 N 0.20941(8) 0.2293(3) 0.12879(8) 0.0210(5) Uani 1 1 d . . .
N3 N 0.18839(10) 0.1128(3) 0.19468(9) 0.0244(5) Uani 1 1 d . . .
N4 N 0.08197(8) 0.3340(3) 0.07670(8) 0.0204(5) Uani 1 1 d . . .
N5 N 0.03508(9) 0.3835(3) 0.13327(9) 0.0283(6) Uani 1 1 d . . .
C1 C 0.09394(14) 0.9215(4) 0.09655(14) 0.0353(8) Uani 1 1 d . . .
C2 C 0.09964(11) 0.7467(4) 0.10425(13) 0.0299(7) Uani 1 1 d . . .
C3 C 0.18290(12) 0.6952(4) 0.05975(11) 0.0278(7) Uani 1 1 d . . .
C4 C 0.16034(12) 0.5609(3) 0.02751(11) 0.0260(6) Uani 1 1 d . . .
C5 C 0.22601(11) 0.3659(4) 0.06027(11) 0.0251(6) Uani 1 1 d . . .
C6 C 0.23685(10) 0.2295(3) 0.09415(10) 0.0223(6) Uani 1 1 d . . .
C7 C 0.27165(11) 0.1159(3) 0.09009(12) 0.0283(7) Uani 1 1 d . . .
C8 C 0.27882(11) -0.0052(4) 0.12309(12) 0.0291(7) Uani 1 1 d . . .
C9 C 0.25203(11) -0.0091(3) 0.15804(11) 0.0253(6) Uani 1 1 d . . .
C10 C 0.21625(10) 0.1108(3) 0.16107(10) 0.0212(6) Uani 1 1 d . . .
C11 C 0.18622(14) -0.0188(4) 0.22638(11) 0.0293(7) Uani 1 1 d . . .
C12 C 0.15667(12) 0.0119(3) 0.26511(11) 0.0282(7) Uani 1 1 d . . .
C13 C 0.1569(2) -0.1385(4) 0.29369(15) 0.0458(10) Uani 1 1 d . . .
C14 C 0.10157(15) 0.0601(6) 0.24366(18) 0.0555(11) Uani 1 1 d . . .
C15 C 0.18319(19) 0.1401(5) 0.29830(14) 0.0472(10) Uani 1 1 d . . .
C16 C 0.13886(11) 0.2832(4) 0.02363(10) 0.0233(6) Uani 1 1 d . . .
C17 C 0.08576(10) 0.2809(3) 0.03321(10) 0.0224(6) Uani 1 1 d . . .
C18 C 0.04510(11) 0.2185(3) 0.00089(11) 0.0267(6) Uani 1 1 d . . .
C19 C -0.00143(12) 0.2063(4) 0.01497(11) 0.0297(7) Uani 1 1 d . . .
C20 C -0.00675(11) 0.2588(4) 0.05849(11) 0.0279(7) Uani 1 1 d . . .
C21 C 0.03594(10) 0.3256(3) 0.08995(10) 0.0231(6) Uani 1 1 d . . .
C22 C -0.00770(11) 0.3667(4) 0.15723(11) 0.0290(7) Uani 1 1 d . . .
C23 C -0.04168(11) 0.5109(4) 0.15578(11) 0.0313(7) Uani 1 1 d . . .
C24 C -0.01003(17) 0.6536(5) 0.17651(19) 0.0521(10) Uani 1 1 d . . .
C25 C -0.08050(14) 0.4747(5) 0.18633(15) 0.0399(8) Uani 1 1 d . . .
C26 C -0.07049(16) 0.5454(5) 0.10460(14) 0.0468(9) Uani 1 1 d . . .
C27 C 0.15510(16) 0.5051(4) 0.21407(12) 0.0377(8) Uani 1 1 d . . .
H1A H 0.1043(13) 0.957(4) 0.0662(13) 0.043(10) Uiso 1 1 d . . .
H1B H 0.0585(13) 0.948(4) 0.0912(11) 0.031(8) Uiso 1 1 d . . .
H1C H 0.1097(14) 0.976(4) 0.1259(14) 0.051(11) Uiso 1 1 d . . .
H2A H 0.0873(12) 0.714(4) 0.1319(13) 0.045(10) Uiso 1 1 d . . .
H2B H 0.0811(12) 0.684(4) 0.0780(12) 0.037(9) Uiso 1 1 d . . .
H3 H 0.1702(11) 0.184(4) 0.1948(11) 0.024(9) Uiso 1 1 d . . .
H3A H 0.2192(11) 0.699(3) 0.0681(10) 0.023(8) Uiso 1 1 d . . .
H3B H 0.1697(12) 0.793(4) 0.0449(11) 0.039(9) Uiso 1 1 d . . .
H4A H 0.1211(13) 0.575(4) 0.0171(11) 0.036(9) Uiso 1 1 d . . .
H4B H 0.1751(13) 0.554(4) -0.0013(13) 0.044(10) Uiso 1 1 d . . .
H5 H 0.0681(14) 0.392(4) 0.1534(13) 0.050(10) Uiso 1 1 d . . .
H5A H 0.2362(11) 0.346(3) 0.0309(11) 0.029(8) Uiso 1 1 d . . .
H5B H 0.2455(10) 0.452(3) 0.0738(9) 0.012(7) Uiso 1 1 d . . .
H7 H 0.2890(11) 0.124(3) 0.0658(11) 0.027(8) Uiso 1 1 d . . .
H8 H 0.2981(13) -0.085(4) 0.1219(12) 0.038(9) Uiso 1 1 d . . .
H9 H 0.2566(11) -0.086(3) 0.1806(11) 0.021(7) Uiso 1 1 d . . .
H11A H 0.2226(13) -0.047(4) 0.2418(12) 0.039(9) Uiso 1 1 d . . .
H11B H 0.1693(13) -0.105(4) 0.2084(13) 0.048(10) Uiso 1 1 d . . .
H13A H 0.1897(17) -0.174(5) 0.3048(15) 0.066(14) Uiso 1 1 d . . .
H13B H 0.1355(16) -0.220(5) 0.2749(15) 0.067(13) Uiso 1 1 d . . .
H13C H 0.1429(18) -0.119(5) 0.3169(18) 0.081(16) Uiso 1 1 d . . .
H14A H 0.0866(14) -0.037(5) 0.2202(14) 0.058(12) Uiso 1 1 d . . .
H14B H 0.0837(18) 0.062(5) 0.2654(17) 0.077(15) Uiso 1 1 d . . .
H14C H 0.0964(16) 0.152(5) 0.2217(16) 0.077(14) Uiso 1 1 d . . .
H15A H 0.1672(17) 0.159(5) 0.3231(17) 0.079(15) Uiso 1 1 d . . .
H15B H 0.1841(14) 0.241(5) 0.2797(14) 0.063(12) Uiso 1 1 d . . .
H15C H 0.2185(16) 0.095(5) 0.3148(15) 0.064(12) Uiso 1 1 d . . .
H16A H 0.1557(11) 0.183(4) 0.0330(10) 0.029(8) Uiso 1 1 d . . .
H16B H 0.1378(11) 0.295(3) -0.0089(11) 0.030(8) Uiso 1 1 d . . .
H18 H 0.0482(11) 0.182(3) -0.0298(11) 0.029(8) Uiso 1 1 d . . .
H19 H -0.0307(11) 0.162(4) -0.0047(10) 0.027(8) Uiso 1 1 d . . .
H20 H -0.0378(12) 0.251(3) 0.0693(10) 0.029(8) Uiso 1 1 d . . .
H22A H 0.0073(10) 0.342(3) 0.1901(11) 0.021(7) Uiso 1 1 d . . .
H22B H -0.0279(10) 0.275(3) 0.1435(10) 0.019(7) Uiso 1 1 d . . .
H24A H 0.0130(15) 0.640(5) 0.2074(15) 0.058(12) Uiso 1 1 d . . .
H24B H -0.0313(14) 0.750(5) 0.1770(13) 0.055(11) Uiso 1 1 d . . .
H24C H 0.0136(15) 0.689(5) 0.1534(15) 0.067(12) Uiso 1 1 d . . .
H25A H -0.0995(13) 0.385(4) 0.1764(12) 0.043(10) Uiso 1 1 d . . .
H25B H -0.1051(14) 0.551(4) 0.1867(13) 0.049(11) Uiso 1 1 d . . .
H25C H -0.0663(14) 0.461(4) 0.2210(15) 0.056(11) Uiso 1 1 d . . .
H26A H -0.0937(17) 0.438(6) 0.0902(16) 0.084(15) Uiso 1 1 d . . .
H26B H -0.0916(15) 0.639(5) 0.1007(14) 0.063(12) Uiso 1 1 d . . .
H26C H -0.0447(17) 0.565(5) 0.0852(16) 0.071(13) Uiso 1 1 d . . .
H27A H 0.1498(12) 0.471(4) 0.2441(13) 0.036(9) Uiso 1 1 d . . .
H27B H 0.1377(19) 0.611(6) 0.2077(17) 0.099(17) Uiso 1 1 d . . .
H27C H 0.191(2) 0.521(6) 0.2208(18) 0.097(17) Uiso 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'
Cl Cl 0.1484 0.1585 '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
O1 Cu1 N1 178.18(8) . . ?
O1 Cu1 N2 98.27(8) . . ?
N1 Cu1 N2 81.39(9) . . ?
O1 Cu1 N4 97.30(8) . . ?
N1 Cu1 N4 81.24(9) . . ?
N2 Cu1 N4 114.45(9) . . ?
O1 Cu1 S1 95.80(6) . . ?
N1 Cu1 S1 85.79(7) . . ?
N2 Cu1 S1 128.07(6) . . ?
N4 Cu1 S1 112.87(6) . . ?
C3 S1 C2 102.68(16) . . ?
C3 S1 Cu1 96.84(10) . . ?
C2 S1 Cu1 99.55(10) . . ?
O3 Cl1 O4 109.78(16) . . ?
O3 Cl1 O2 110.91(18) . . ?
O4 Cl1 O2 110.68(15) . . ?
O3 Cl1 O5 109.4(3) . . ?
O4 Cl1 O5 107.9(2) . . ?
O2 Cl1 O5 108.11(16) . . ?
C27 O1 Cu1 121.48(19) . . ?
C5 N1 C16 110.7(2) . . ?
C5 N1 C4 111.3(2) . . ?
C16 N1 C4 109.8(2) . . ?
C5 N1 Cu1 105.59(17) . . ?
C16 N1 Cu1 106.33(16) . . ?
C4 N1 Cu1 112.89(17) . . ?
C6 N2 C10 119.0(2) . . ?
C6 N2 Cu1 111.71(17) . . ?
C10 N2 Cu1 128.71(18) . . ?
C10 N3 C11 122.8(3) . . ?
C10 N3 H3 117(2) . . ?
C11 N3 H3 119(2) . . ?
C17 N4 C21 119.4(2) . . ?
C17 N4 Cu1 111.70(17) . . ?
C21 N4 Cu1 128.72(18) . . ?
C21 N5 C22 124.7(2) . . ?
C21 N5 H5 113(2) . . ?
C22 N5 H5 116(2) . . ?
C2 C1 H1A 112.5(19) . . ?
C2 C1 H1B 108.7(19) . . ?
H1A C1 H1B 104(3) . . ?
C2 C1 H1C 109(2) . . ?
H1A C1 H1C 117(3) . . ?
H1B C1 H1C 105(3) . . ?
C1 C2 S1 112.7(2) . . ?
C1 C2 H2A 112(2) . . ?
S1 C2 H2A 104(2) . . ?
C1 C2 H2B 114.3(19) . . ?
S1 C2 H2B 108.2(18) . . ?
H2A C2 H2B 106(3) . . ?
C4 C3 S1 111.8(2) . . ?
C4 C3 H3A 115.4(17) . . ?
S1 C3 H3A 102.3(17) . . ?
C4 C3 H3B 109.2(19) . . ?
S1 C3 H3B 108.0(19) . . ?
H3A C3 H3B 110(3) . . ?
N1 C4 C3 111.8(2) . . ?
N1 C4 H4A 108.5(17) . . ?
C3 C4 H4A 109.5(17) . . ?
N1 C4 H4B 105.6(19) . . ?
C3 C4 H4B 112.2(19) . . ?
H4A C4 H4B 109(3) . . ?
N1 C5 C6 109.3(2) . . ?
N1 C5 H5A 111.6(18) . . ?
C6 C5 H5A 112.2(18) . . ?
N1 C5 H5B 109.0(16) . . ?
C6 C5 H5B 109.3(16) . . ?
H5A C5 H5B 105(2) . . ?
N2 C6 C7 123.2(3) . . ?
N2 C6 C5 114.4(2) . . ?
C7 C6 C5 122.4(3) . . ?
C6 C7 C8 118.0(3) . . ?
C6 C7 H7 118.4(19) . . ?
C8 C7 H7 123.6(19) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 115(2) . . ?
C7 C8 H8 124(2) . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 122.1(18) . . ?
C10 C9 H9 117.9(18) . . ?
N3 C10 N2 117.8(2) . . ?
N3 C10 C9 122.8(3) . . ?
N2 C10 C9 119.5(2) . . ?
N3 C11 C12 114.8(2) . . ?
N3 C11 H11A 107.0(19) . . ?
C12 C11 H11A 109.1(19) . . ?
N3 C11 H11B 110(2) . . ?
C12 C11 H11B 105(2) . . ?
H11A C11 H11B 111(3) . . ?
C11 C12 C15 109.6(3) . . ?
C11 C12 C13 107.7(3) . . ?
C15 C12 C13 109.0(3) . . ?
C11 C12 C14 111.3(3) . . ?
C15 C12 C14 109.6(3) . . ?
C13 C12 C14 109.6(3) . . ?
C12 C13 H13A 111(3) . . ?
C12 C13 H13B 112(2) . . ?
H13A C13 H13B 111(4) . . ?
C12 C13 H13C 107(3) . . ?
H13A C13 H13C 110(4) . . ?
H13B C13 H13C 106(4) . . ?
C12 C14 H14A 104(2) . . ?
C12 C14 H14B 111(3) . . ?
H14A C14 H14B 106(4) . . ?
C12 C14 H14C 117(2) . . ?
H14A C14 H14C 103(3) . . ?
H14B C14 H14C 115(4) . . ?
C12 C15 H15A 112(3) . . ?
C12 C15 H15B 110(2) . . ?
H15A C15 H15B 109(4) . . ?
C12 C15 H15C 106(2) . . ?
H15A C15 H15C 104(3) . . ?
H15B C15 H15C 115(3) . . ?
N1 C16 C17 111.4(2) . . ?
N1 C16 H16A 107.2(17) . . ?
C17 C16 H16A 109.6(17) . . ?
N1 C16 H16B 111.3(19) . . ?
C17 C16 H16B 110.9(18) . . ?
H16A C16 H16B 106(3) . . ?
N4 C17 C18 123.1(3) . . ?
N4 C17 C16 115.2(2) . . ?
C18 C17 C16 121.5(3) . . ?
C17 C18 C19 117.4(3) . . ?
C17 C18 H18 122.3(18) . . ?
C19 C18 H18 120.2(18) . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 116.5(18) . . ?
C18 C19 H19 122.4(18) . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 123.2(18) . . ?
C21 C20 H20 117.6(18) . . ?
N5 C21 N4 115.7(2) . . ?
N5 C21 C20 124.5(3) . . ?
N4 C21 C20 119.8(3) . . ?
N5 C22 C23 115.4(3) . . ?
N5 C22 H22A 106.1(17) . . ?
C23 C22 H22A 108.6(17) . . ?
N5 C22 H22B 107.9(16) . . ?
C23 C22 H22B 111.1(16) . . ?
H22A C22 H22B 107(2) . . ?
C25 C23 C22 107.1(3) . . ?
C25 C23 C24 109.1(3) . . ?
C22 C23 C24 111.0(3) . . ?
C25 C23 C26 108.9(3) . . ?
C22 C23 C26 110.8(3) . . ?
C24 C23 C26 109.9(3) . . ?
C23 C24 H24A 117(2) . . ?
C23 C24 H24B 113(2) . . ?
H24A C24 H24B 110(3) . . ?
C23 C24 H24C 110(2) . . ?
H24A C24 H24C 105(3) . . ?
H24B C24 H24C 101(3) . . ?
C23 C25 H25A 113(2) . . ?
C23 C25 H25B 116(2) . . ?
H25A C25 H25B 104(3) . . ?
C23 C25 H25C 116(2) . . ?
H25A C25 H25C 106(3) . . ?
H25B C25 H25C 101(3) . . ?
C23 C26 H26A 108(2) . . ?
C23 C26 H26B 115(2) . . ?
H26A C26 H26B 111(3) . . ?
C23 C26 H26C 108(2) . . ?
H26A C26 H26C 109(3) . . ?
H26B C26 H26C 104(3) . . ?
O1 C27 H27A 110.8(19) . . ?
O1 C27 H27B 113(3) . . ?
H27A C27 H27B 107(3) . . ?
O1 C27 H27C 116(3) . . ?
H27A C27 H27C 102(3) . . ?
H27B C27 H27C 108(4) . . ?
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 O1 1.9048(18) . ?
Cu1 N1 2.033(2) . ?
Cu1 N2 2.089(2) . ?
Cu1 N4 2.113(2) . ?
Cu1 S1 2.4175(7) . ?
S1 C3 1.808(3) . ?
S1 C2 1.820(3) . ?
Cl1 O3 1.410(3) . ?
Cl1 O4 1.422(2) . ?
Cl1 O2 1.434(2) . ?
Cl1 O5 1.435(3) . ?
O1 C27 1.392(4) . ?
N1 C5 1.484(4) . ?
N1 C16 1.491(4) . ?
N1 C4 1.496(4) . ?
N2 C6 1.357(3) . ?
N2 C10 1.360(3) . ?
N3 C10 1.340(4) . ?
N3 C11 1.457(4) . ?
N3 H3 0.78(3) . ?
N4 C17 1.352(3) . ?
N4 C21 1.368(3) . ?
N5 C21 1.343(4) . ?
N5 C22 1.465(4) . ?
N5 H5 0.95(4) . ?
C1 C2 1.516(4) . ?
C1 H1A 1.02(4) . ?
C1 H1B 0.95(3) . ?
C1 H1C 0.97(4) . ?
C2 H2A 0.96(3) . ?
C2 H2B 0.97(3) . ?
C3 C4 1.517(4) . ?
C3 H3A 0.95(3) . ?
C3 H3B 0.97(3) . ?
C4 H4A 1.04(3) . ?
C4 H4B 0.99(4) . ?
C5 C6 1.507(4) . ?
C5 H5A 0.96(3) . ?
C5 H5B 0.94(3) . ?
C6 C7 1.370(4) . ?
C7 C8 1.389(5) . ?
C7 H7 0.92(3) . ?
C8 C9 1.353(4) . ?
C8 H8 0.86(3) . ?
C9 C10 1.420(4) . ?
C9 H9 0.92(3) . ?
C11 C12 1.519(4) . ?
C11 H11A 1.01(3) . ?
C11 H11B 0.96(4) . ?
C12 C15 1.525(5) . ?
C12 C13 1.527(4) . ?
C12 C14 1.528(5) . ?
C13 H13A 0.92(4) . ?
C13 H13B 0.99(5) . ?
C13 H13C 0.85(5) . ?
C14 H14A 1.09(4) . ?
C14 H14B 0.86(5) . ?
C14 H14C 1.00(5) . ?
C15 H15A 0.92(5) . ?
C15 H15B 1.02(4) . ?
C15 H15C 1.04(4) . ?
C16 C17 1.505(4) . ?
C16 H16A 0.98(3) . ?
C16 H16B 0.93(3) . ?
C17 C18 1.377(4) . ?
C18 C19 1.394(4) . ?
C18 H18 0.96(3) . ?
C19 C20 1.363(4) . ?
C19 H19 0.94(3) . ?
C20 C21 1.415(4) . ?
C20 H20 0.95(3) . ?
C22 C23 1.530(4) . ?
C22 H22A 0.97(3) . ?
C22 H22B 0.98(3) . ?
C23 C25 1.529(4) . ?
C23 C24 1.532(5) . ?
C23 C26 1.533(5) . ?
C24 H24A 0.97(4) . ?
C24 H24B 1.01(4) . ?
C24 H24C 1.06(4) . ?
C25 H25A 0.93(4) . ?
C25 H25B 0.93(4) . ?
C25 H25C 0.99(4) . ?
C26 H26A 1.13(5) . ?
C26 H26B 0.98(4) . ?
C26 H26C 0.99(4) . ?
C27 H27A 0.95(4) . ?
C27 H27B 1.02(5) . ?
C27 H27C 0.95(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O1 0.78(3) 2.04(3) 2.788(3) 160(3) .
N5 H5 O1 0.95(4) 1.81(4) 2.743(3) 166(3) .
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
O1 Cu1 S1 C3 179.94(12) . . . . ?
N1 Cu1 S1 C3 -0.95(12) . . . . ?
N2 Cu1 S1 C3 74.67(14) . . . . ?
N4 Cu1 S1 C3 -79.60(13) . . . . ?
O1 Cu1 S1 C2 -75.92(13) . . . . ?
N1 Cu1 S1 C2 103.19(14) . . . . ?
N2 Cu1 S1 C2 178.82(14) . . . . ?
N4 Cu1 S1 C2 24.54(14) . . . . ?
N1 Cu1 O1 C27 -180(100) . . . . ?
N2 Cu1 O1 C27 101.0(2) . . . . ?
N4 Cu1 O1 C27 -142.9(2) . . . . ?
S1 Cu1 O1 C27 -28.9(2) . . . . ?
O1 Cu1 N1 C5 -112(3) . . . . ?
N2 Cu1 N1 C5 -32.27(17) . . . . ?
N4 Cu1 N1 C5 -148.81(18) . . . . ?
S1 Cu1 N1 C5 97.25(16) . . . . ?
O1 Cu1 N1 C16 6(3) . . . . ?
N2 Cu1 N1 C16 85.44(17) . . . . ?
N4 Cu1 N1 C16 -31.10(17) . . . . ?
S1 Cu1 N1 C16 -145.03(17) . . . . ?
O1 Cu1 N1 C4 126(3) . . . . ?
N2 Cu1 N1 C4 -154.09(19) . . . . ?
N4 Cu1 N1 C4 89.37(18) . . . . ?
S1 Cu1 N1 C4 -24.56(17) . . . . ?
O1 Cu1 N2 C6 -167.37(17) . . . . ?
N1 Cu1 N2 C6 14.45(18) . . . . ?
N4 Cu1 N2 C6 90.68(18) . . . . ?
S1 Cu1 N2 C6 -63.26(19) . . . . ?
O1 Cu1 N2 C10 21.6(2) . . . . ?
N1 Cu1 N2 C10 -156.6(2) . . . . ?
N4 Cu1 N2 C10 -80.3(2) . . . . ?
S1 Cu1 N2 C10 125.7(2) . . . . ?
O1 Cu1 N4 C17 -160.61(17) . . . . ?
N1 Cu1 N4 C17 18.28(18) . . . . ?
N2 Cu1 N4 C17 -58.0(2) . . . . ?
S1 Cu1 N4 C17 99.91(17) . . . . ?
O1 Cu1 N4 C21 14.0(2) . . . . ?
N1 Cu1 N4 C21 -167.1(2) . . . . ?
N2 Cu1 N4 C21 116.6(2) . . . . ?
S1 Cu1 N4 C21 -85.4(2) . . . . ?
C3 S1 C2 C1 -74.9(3) . . . . ?
Cu1 S1 C2 C1 -174.2(2) . . . . ?
C2 S1 C3 C4 -75.6(2) . . . . ?
Cu1 S1 C3 C4 25.9(2) . . . . ?
C5 N1 C4 C3 -69.5(3) . . . . ?
C16 N1 C4 C3 167.5(2) . . . . ?
Cu1 N1 C4 C3 49.1(3) . . . . ?
S1 C3 C4 N1 -49.6(3) . . . . ?
C16 N1 C5 C6 -69.8(3) . . . . ?
C4 N1 C5 C6 167.8(2) . . . . ?
Cu1 N1 C5 C6 44.9(3) . . . . ?
C10 N2 C6 C7 -0.4(4) . . . . ?
Cu1 N2 C6 C7 -172.3(2) . . . . ?
C10 N2 C6 C5 179.7(2) . . . . ?
Cu1 N2 C6 C5 7.7(3) . . . . ?
N1 C5 C6 N2 -35.7(3) . . . . ?
N1 C5 C6 C7 144.4(3) . . . . ?
N2 C6 C7 C8 0.2(4) . . . . ?
C5 C6 C7 C8 -179.9(3) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C11 N3 C10 N2 170.0(3) . . . . ?
C11 N3 C10 C9 -9.9(4) . . . . ?
C6 N2 C10 N3 -179.5(2) . . . . ?
Cu1 N2 C10 N3 -9.1(4) . . . . ?
C6 N2 C10 C9 0.4(4) . . . . ?
Cu1 N2 C10 C9 170.86(19) . . . . ?
C8 C9 C10 N3 179.6(3) . . . . ?
C8 C9 C10 N2 -0.3(4) . . . . ?
C10 N3 C11 C12 174.4(3) . . . . ?
N3 C11 C12 C15 -63.3(4) . . . . ?
N3 C11 C12 C13 178.3(3) . . . . ?
N3 C11 C12 C14 58.1(4) . . . . ?
C5 N1 C16 C17 154.3(2) . . . . ?
C4 N1 C16 C17 -82.4(3) . . . . ?
Cu1 N1 C16 C17 40.1(3) . . . . ?
C21 N4 C17 C18 0.3(4) . . . . ?
Cu1 N4 C17 C18 175.5(2) . . . . ?
C21 N4 C17 C16 -175.2(2) . . . . ?
Cu1 N4 C17 C16 0.0(3) . . . . ?
N1 C16 C17 N4 -27.0(3) . . . . ?
N1 C16 C17 C18 157.4(3) . . . . ?
N4 C17 C18 C19 -1.9(4) . . . . ?
C16 C17 C18 C19 173.3(3) . . . . ?
C17 C18 C19 C20 2.0(4) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C22 N5 C21 N4 -170.9(3) . . . . ?
C22 N5 C21 C20 9.1(5) . . . . ?
C17 N4 C21 N5 -178.7(2) . . . . ?
Cu1 N4 C21 N5 7.0(4) . . . . ?
C17 N4 C21 C20 1.3(4) . . . . ?
Cu1 N4 C21 C20 -173.0(2) . . . . ?
C19 C20 C21 N5 178.9(3) . . . . ?
C19 C20 C21 N4 -1.1(4) . . . . ?
C21 N5 C22 C23 -102.3(3) . . . . ?
N5 C22 C23 C25 -174.9(3) . . . . ?
N5 C22 C23 C24 -55.9(4) . . . . ?
N5 C22 C23 C26 66.4(4) . . . . ?
