#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301764.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_4301764
loop_
_publ_author_name
'Kayla N. Green'
'Scott M. Brothers'
'Boram Lee'
'Marcetta Y. Darensbourg'
'David A. Rockcliffe'
_publ_section_title
;
Chemical Issues Addressing the Construction of the Distal
Ni[Cysteine-Glycine-Cysteine]2-Site of Acetyl CoA Synthase: Why Not
Copper?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2780
_journal_page_last               2792
_journal_paper_doi               10.1021/ic801628r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C18 H38 Cu0.5 N3 O4 S2'
_chemical_formula_weight         456.40
_chemical_name_common            '[NEt4]2[Cu(emi)]'
_chemical_name_systematic
;                                                                              
 ?                                                                             
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                   8.021(2)
_cell_length_b                   21.893(6)
_cell_length_c                   19.809(6)
_cell_measurement_reflns_used    2531
_cell_measurement_temperature    60(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3478.5(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      60(2)
_diffrn_measured_fraction_theta_full 0.767
_diffrn_measured_fraction_theta_max 0.767
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8136
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.8723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    0.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate     '
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1306
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.588
_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1337P)²+8.1206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2681
_reflns_number_gt                817
_reflns_number_total             1306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801628r_si_002_2.cif
_cod_data_source_block           kg
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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        3478.8(17)
_cod_original_formula_sum        'C18 H38 Cu0.50 N3 O4 S2'
_cod_database_code               4301764
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, z'
'x, -y, z+1/2'
'-x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'x, -y, -z'
'-x, y, -z-1/2'
'x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
'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 0.0000 0.16717(7) 0.2500 0.0249(6) Uani 0.50 4 d SP . .
S1 S 0.0000 0.23112(11) 0.16221(13) 0.0823(10) Uani 1 2 d S . .
O1 O 0.0000 0.0671(4) 0.0765(3) 0.128(4) Uani 1 2 d S . .
N1 N 0.0000 0.1019(3) 0.1837(4) 0.086(3) Uani 1 2 d S . .
C1 C 0.0000 0.1745(5) 0.0946(6) 0.102(4) Uani 1 2 d S . .
C2 C 0.0000 0.1074(5) 0.1227(5) 0.082(3) Uani 1 2 d S . .
C3 C 0.0000 0.0402(6) 0.2143(6) 0.150(8) Uani 1 2 d SD . .
H3A H 0.0967 0.0187 0.1985 0.180 Uiso 0.50 1 d PR . .
C4 C 0.1430(15) 0.1837(4) 0.0517(5) 0.112(3) Uani 1 1 d . . .
H4A H 0.1374 0.1546 0.0156 0.168 Uiso 1 1 d R . .
H4B H 0.1464 0.2243 0.0334 0.168 Uiso 1 1 d R . .
H4C H 0.2418 0.1765 0.0779 0.168 Uiso 1 1 d R . .
O1W O 0.0000 -0.0603(3) 0.0677(3) 0.084(2) Uani 1 2 d S . .
H1 H 0.0000 -0.0202 0.0704 0.101 Uiso 1 2 d SR . .
H2 H 0.0000 -0.0625 0.0233 0.101 Uiso 1 2 d SR . .
N1_1 N 0.5000 -0.0063(12) 0.0000 0.067(4) Uani 0.25 2 d SPDU A -1
C1_1 C 0.3804(18) 0.0401(13) -0.0269(11) 0.067(4) Uani 0.13 1 d PDU A -1
H1A_1 H 0.3325 0.0626 0.0119 0.080 Uiso 0.13 1 calc PR A -1
H1B_1 H 0.2878 0.0181 -0.0493 0.080 Uiso 0.13 1 calc PR A -1
C2_1 C 0.449(4) 0.0859(15) -0.0759(18) 0.067(4) Uani 0.13 1 d PDU A -1
H2A_1 H 0.3621 0.1154 -0.0878 0.100 Uiso 0.13 1 calc PR A -1
H2B_1 H 0.4875 0.0648 -0.1167 0.100 Uiso 0.13 1 calc PR A -1
H2C_1 H 0.5432 0.1075 -0.0551 0.100 Uiso 0.13 1 calc PR A -1
C3_1 C 0.599(3) -0.0324(15) -0.0572(8) 0.067(4) Uani 0.13 1 d PDU A -1
H3B_1 H 0.6763 -0.0634 -0.0385 0.080 Uiso 0.13 1 calc PR A -1
H3C_1 H 0.6681 0.0007 -0.0766 0.080 Uiso 0.13 1 calc PR A -1
C4_1 C 0.502(6) -0.0614(17) -0.1134(11) 0.067(4) Uani 0.25 2 d SPDU A -1
H4D_1 H 0.5788 -0.0754 -0.1486 0.100 Uiso 0.13 1 calc PR A -1
H4E_1 H 0.4245 -0.0314 -0.1325 0.100 Uiso 0.13 1 calc PR A -1
H4F_1 H 0.4389 -0.0963 -0.0958 0.100 Uiso 0.13 1 calc PR A -1
C5_1 C 0.616(3) 0.0235(16) 0.0493(10) 0.067(4) Uani 0.13 1 d PDU A -1
H5A_1 H 0.6662 0.0595 0.0270 0.080 Uiso 0.13 1 calc PR A -1
H5B_1 H 0.7069 -0.0055 0.0594 0.080 Uiso 0.13 1 calc PR A -1
C6_1 C 0.541(5) 0.044(2) 0.1149(12) 0.067(4) Uani 0.13 1 d PDU A -1
H6A_1 H 0.6286 0.0618 0.1434 0.100 Uiso 0.13 1 calc PR A -1
H6B_1 H 0.4917 0.0088 0.1381 0.100 Uiso 0.13 1 calc PR A -1
H6C_1 H 0.4549 0.0746 0.1062 0.100 Uiso 0.13 1 calc PR A -1
C7_1 C 0.406(2) -0.0563(13) 0.0344(12) 0.067(4) Uani 0.13 1 d PDU A -1
H7A_1 H 0.3190 -0.0712 0.0030 0.080 Uiso 0.13 1 calc PR A -1
H7B_1 H 0.3485 -0.0387 0.0740 0.080 Uiso 0.13 1 calc PR A -1
C8_1 C 0.506(4) -0.1103(12) 0.0578(17) 0.067(4) Uani 0.25 2 d SPDU A -1
H8A_1 H 0.4326 -0.1386 0.0822 0.100 Uiso 0.13 1 calc PR A -1
H8B_1 H 0.5950 -0.0965 0.0878 0.100 Uiso 0.13 1 calc PR A -1
H8C_1 H 0.5541 -0.1311 0.0187 0.100 Uiso 0.13 1 calc PR A -1
N1_2 N 0.0000 -0.1815(12) 0.2500 0.168(6) Uani 0.50 4 d SPDU B -2
C1_2 C -0.085(3) -0.2002(16) 0.1861(7) 0.168(6) Uani 0.13 1 d PDU B -2
H1C_2 H -0.1738 -0.1701 0.1764 0.201 Uiso 0.13 1 calc PR B -2
H1D_2 H -0.1398 -0.2401 0.1940 0.201 Uiso 0.13 1 calc PR B -2
C2_2 C 0.022(5) -0.206(3) 0.1243(8) 0.168(6) Uani 0.13 1 d PDU B -2
H2D_2 H -0.0488 -0.2135 0.0849 0.251 Uiso 0.13 1 calc PR B -2
H2E_2 H 0.0999 -0.2400 0.1301 0.251 Uiso 0.13 1 calc PR B -2
H2F_2 H 0.0847 -0.1680 0.1176 0.251 Uiso 0.13 1 calc PR B -2
C3_2 C 0.067(3) -0.2370(12) 0.2850(11) 0.168(6) Uani 0.13 1 d PDU B -2
H3D_2 H -0.0032 -0.2447 0.3253 0.201 Uiso 0.25 2 calc SPR B -2
H3E_2 H 0.1806 -0.2276 0.3011 0.201 Uiso 0.13 1 calc PR B -2
C4_2 C 0.074(7) -0.2947(15) 0.244(3) 0.168(6) Uani 0.13 1 d PDU B -2
H4G_2 H 0.1399 -0.3253 0.2687 0.251 Uiso 0.13 1 calc PR B -2
H4H_2 H 0.1259 -0.2863 0.2006 0.251 Uiso 0.13 1 calc PR B -2
H4I_2 H -0.0393 -0.3103 0.2373 0.251 Uiso 0.13 1 calc PR B -2
C5_2 C -0.123(3) -0.1501(18) 0.2951(9) 0.168(6) Uani 0.13 1 d PDU B -2
H5C_2 H -0.1621 -0.1800 0.3289 0.201 Uiso 0.13 1 calc PR B -2
H5D_2 H -0.2199 -0.1380 0.2675 0.201 Uiso 0.13 1 calc PR B -2
C6_2 C -0.062(5) -0.095(2) 0.332(2) 0.168(6) Uani 0.13 1 d PDU B -2
H6D_2 H -0.1540 -0.0765 0.3575 0.251 Uiso 0.13 1 calc PR B -2
H6E_2 H -0.0190 -0.0647 0.2995 0.251 Uiso 0.13 1 calc PR B -2
H6F_2 H 0.0277 -0.1063 0.3632 0.251 Uiso 0.13 1 calc PR B -2
C7_2 C 0.1405(18) -0.1391(13) 0.2343(13) 0.168(6) Uani 0.13 1 d PDU B -2
H7C_2 H 0.2275 -0.1625 0.2101 0.201 Uiso 0.13 1 calc PR B -2
H7D_2 H 0.1896 -0.1252 0.2775 0.201 Uiso 0.13 1 calc PR B -2
C8_2 C 0.100(4) -0.0837(9) 0.1931(18) 0.168(6) Uani 0.13 1 d PDU B -2
H8D_2 H 0.1980 -0.0570 0.1907 0.251 Uiso 0.13 1 calc PR B -2
H8E_2 H 0.0075 -0.0615 0.2142 0.251 Uiso 0.13 1 calc PR B -2
H8F_2 H 0.0678 -0.0962 0.1474 0.251 Uiso 0.13 1 calc PR 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'
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
N1 Cu1 N1 85.2(5) 11_556 . ?
N1 Cu1 S1 86.2(3) 11_556 11_556 ?
N1 Cu1 S1 171.4(3) . 11_556 ?
N1 Cu1 S1 171.4(3) 11_556 . ?
N1 Cu1 S1 86.2(3) . . ?
S1 Cu1 S1 102.32(15) 11_556 . ?
C1 S1 Cu1 98.4(4) . . ?
C2 N1 C3 119.8(9) . . ?
C2 N1 Cu1 126.9(7) . . ?
C3 N1 Cu1 113.3(7) . . ?
C4 C1 C4 105.5(12) . 2 ?
C4 C1 C2 109.9(7) . . ?
C4 C1 C2 109.9(7) 2 . ?
C4 C1 S1 109.7(6) . . ?
C4 C1 S1 109.7(6) 2 . ?
C2 C1 S1 112.0(8) . . ?
N1 C2 O1 130.4(10) . . ?
N1 C2 C1 116.5(10) . . ?
O1 C2 C1 113.2(9) . . ?
C3 C3 N1 114.1(6) 11_556 . ?
C3 C3 H3A 109.0 11_556 . ?
N1 C3 H3A 108.3 . . ?
C1 C4 H4A 108.0 . . ?
C1 C4 H4B 112.0 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 108.4 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H1 O1W H2 96.7 . . ?
C1_1 N1_1 C7_1 109.7(4) . . ?
C1_1 N1_1 C5_1 109.5(4) . . ?
C7_1 N1_1 C5_1 109.6(4) . . ?
C1_1 N1_1 C3_1 109.3(4) . . ?
C7_1 N1_1 C3_1 109.4(4) . . ?
C5_1 N1_1 C3_1 109.3(4) . . ?
N1_1 C1_1 C2_1 116.6(5) . . ?
N1_1 C1_1 H1A_1 108.1 . . ?
C2_1 C1_1 H1A_1 108.1 . . ?
N1_1 C1_1 H1B_1 108.2 . . ?
C2_1 C1_1 H1B_1 108.2 . . ?
H1A_1 C1_1 H1B_1 107.3 . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.4 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
N1_1 C3_1 C4_1 116.5(5) . . ?
N1_1 C3_1 H3B_1 108.2 . . ?
C4_1 C3_1 H3B_1 108.1 . . ?
N1_1 C3_1 H3C_1 108.2 . . ?
C4_1 C3_1 H3C_1 108.1 . . ?
H3B_1 C3_1 H3C_1 107.3 . . ?
C3_1 C4_1 H4D_1 109.5 . . ?
C3_1 C4_1 H4E_1 109.4 . . ?
H4D_1 C4_1 H4E_1 109.5 . . ?
C3_1 C4_1 H4F_1 109.5 . . ?
H4D_1 C4_1 H4F_1 109.5 . . ?
H4E_1 C4_1 H4F_1 109.5 . . ?
N1_1 C5_1 C6_1 116.7(5) . . ?
N1_1 C5_1 H5A_1 108.1 . . ?
C6_1 C5_1 H5A_1 108.2 . . ?
N1_1 C5_1 H5B_1 108.1 . . ?
C6_1 C5_1 H5B_1 108.1 . . ?
H5A_1 C5_1 H5B_1 107.3 . . ?
C5_1 C6_1 H6A_1 109.4 . . ?
C5_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C5_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
N1_1 C7_1 C8_1 116.8(5) . . ?
N1_1 C7_1 H7A_1 108.1 . . ?
C8_1 C7_1 H7A_1 108.2 . . ?
N1_1 C7_1 H7B_1 108.1 . . ?
C8_1 C7_1 H7B_1 108.0 . . ?
H7A_1 C7_1 H7B_1 107.3 . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.6 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.4 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C7_2 N1_2 C5_2 109.5(4) . . ?
C7_2 N1_2 C3_2 109.4(4) . . ?
C5_2 N1_2 C3_2 109.3(4) . . ?
C7_2 N1_2 C1_2 109.7(4) . . ?
C5_2 N1_2 C1_2 109.4(4) . . ?
C3_2 N1_2 C1_2 109.4(4) . . ?
N1_2 C1_2 C2_2 117.0(5) . . ?
N1_2 C1_2 H1C_2 108.0 . . ?
C2_2 C1_2 H1C_2 108.2 . . ?
N1_2 C1_2 H1D_2 108.1 . . ?
C2_2 C1_2 H1D_2 107.9 . . ?
H1C_2 C1_2 H1D_2 107.3 . . ?
C1_2 C2_2 H2D_2 109.5 . . ?
C1_2 C2_2 H2E_2 109.7 . . ?
H2D_2 C2_2 H2E_2 109.5 . . ?
C1_2 C2_2 H2F_2 109.3 . . ?
H2D_2 C2_2 H2F_2 109.5 . . ?
H2E_2 C2_2 H2F_2 109.5 . . ?
N1_2 C3_2 C4_2 116.7(5) . . ?
N1_2 C3_2 H3D_2 107.9 . . ?
C4_2 C3_2 H3D_2 108.1 . . ?
N1_2 C3_2 H3E_2 108.3 . . ?
C4_2 C3_2 H3E_2 108.2 . . ?
H3D_2 C3_2 H3E_2 107.3 . . ?
C3_2 C4_2 H4G_2 109.4 . . ?
C3_2 C4_2 H4H_2 109.4 . . ?
H4G_2 C4_2 H4H_2 109.5 . . ?
C3_2 C4_2 H4I_2 109.6 . . ?
H4G_2 C4_2 H4I_2 109.5 . . ?
H4H_2 C4_2 H4I_2 109.5 . . ?
N1_2 C5_2 C6_2 116.8(5) . . ?
N1_2 C5_2 H5C_2 108.3 . . ?
C6_2 C5_2 H5C_2 107.6 . . ?
N1_2 C5_2 H5D_2 108.1 . . ?
C6_2 C5_2 H5D_2 108.5 . . ?
H5C_2 C5_2 H5D_2 107.3 . . ?
C5_2 C6_2 H6D_2 109.6 . . ?
C5_2 C6_2 H6E_2 109.0 . . ?
H6D_2 C6_2 H6E_2 109.5 . . ?
C5_2 C6_2 H6F_2 109.9 . . ?
H6D_2 C6_2 H6F_2 109.5 . . ?
H6E_2 C6_2 H6F_2 109.5 . . ?
N1_2 C7_2 C8_2 117.0(5) . . ?
N1_2 C7_2 H7C_2 107.8 . . ?
C8_2 C7_2 H7C_2 107.3 . . ?
N1_2 C7_2 H7D_2 108.0 . . ?
C8_2 C7_2 H7D_2 109.0 . . ?
H7C_2 C7_2 H7D_2 107.3 . . ?
C7_2 C8_2 H8D_2 109.2 . . ?
C7_2 C8_2 H8E_2 108.8 . . ?
H8D_2 C8_2 H8E_2 109.5 . . ?
C7_2 C8_2 H8F_2 110.4 . . ?
H8D_2 C8_2 H8F_2 109.5 . . ?
H8E_2 C8_2 H8F_2 109.5 . . ?
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 1.940(8) 11_556 ?
Cu1 N1 1.940(8) . ?
Cu1 S1 2.233(3) 11_556 ?
Cu1 S1 2.233(3) . ?
S1 C1 1.825(13) . ?
O1 C2 1.272(13) . ?
N1 C2 1.214(12) . ?
N1 C3 1.482(16) . ?
C1 C4 1.441(12) . ?
C1 C4 1.442(12) 2 ?
C1 C2 1.571(14) . ?
C3 C3 1.41(2) 11_556 ?
C3 H3A 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9598 . ?
C4 H4C 0.9600 . ?
O1W H1 0.8800 . ?
O1W H2 0.8799 . ?
N1_1 C1_1 1.495(4) . ?
N1_1 C7_1 1.494(4) . ?
N1_1 C5_1 1.496(4) . ?
N1_1 C3_1 1.497(4) . ?
C1_1 C2_1 1.501(5) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 C4_1 1.500(5) . ?
C3_1 H3B_1 0.9900 . ?
C3_1 H3C_1 0.9900 . ?
C4_1 H4D_1 0.9800 . ?
C4_1 H4E_1 0.9800 . ?
C4_1 H4F_1 0.9800 . ?
C5_1 C6_1 1.499(5) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 C8_1 1.500(5) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
N1_2 C7_2 1.494(4) . ?
N1_2 C5_2 1.496(4) . ?
N1_2 C3_2 1.497(4) . ?
N1_2 C1_2 1.494(4) . ?
C1_2 C2_2 1.499(5) . ?
C1_2 H1C_2 0.9900 . ?
C1_2 H1D_2 0.9900 . ?
C2_2 H2D_2 0.9800 . ?
C2_2 H2E_2 0.9800 . ?
C2_2 H2F_2 0.9800 . ?
C3_2 C4_2 1.499(5) . ?
C3_2 H3D_2 0.9900 . ?
C3_2 H3E_2 0.9900 . ?
C4_2 H4G_2 0.9800 . ?
C4_2 H4H_2 0.9800 . ?
C4_2 H4I_2 0.9800 . ?
C5_2 C6_2 1.500(5) . ?
C5_2 H5C_2 0.9900 . ?
C5_2 H5D_2 0.9900 . ?
C6_2 H6D_2 0.9800 . ?
C6_2 H6E_2 0.9800 . ?
C6_2 H6F_2 0.9800 . ?
C7_2 C8_2 1.498(5) . ?
C7_2 H7C_2 0.9900 . ?
C7_2 H7D_2 0.9900 . ?
C8_2 H8D_2 0.9800 . ?
C8_2 H8E_2 0.9800 . ?
C8_2 H8F_2 0.9800 . ?
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 C1 0.000(1) 11_556 . . . ?
N1 Cu1 S1 C1 0.0 . . . . ?
S1 Cu1 S1 C1 180.0 11_556 . . . ?
N1 Cu1 N1 C2 180.0 11_556 . . . ?
S1 Cu1 N1 C2 180.000(2) 11_556 . . . ?
S1 Cu1 N1 C2 0.0 . . . . ?
N1 Cu1 N1 C3 0.0 11_556 . . . ?
S1 Cu1 N1 C3 0.000(3) 11_556 . . . ?
S1 Cu1 N1 C3 180.0 . . . . ?
Cu1 S1 C1 C4 -122.3(7) . . . . ?
Cu1 S1 C1 C4 122.3(7) . . . 2 ?
Cu1 S1 C1 C2 0.0 . . . . ?
C3 N1 C2 O1 0.000(1) . . . . ?
Cu1 N1 C2 O1 180.0 . . . . ?
C3 N1 C2 C1 180.0 . . . . ?
Cu1 N1 C2 C1 0.0 . . . . ?
C4 C1 C2 N1 122.2(8) . . . . ?
C4 C1 C2 N1 -122.2(8) 2 . . . ?
S1 C1 C2 N1 0.000(1) . . . . ?
C4 C1 C2 O1 -57.8(8) . . . . ?
C4 C1 C2 O1 57.8(8) 2 . . . ?
S1 C1 C2 O1 180.0 . . . . ?
C2 N1 C3 C3 180.0 . . . 11_556 ?
Cu1 N1 C3 C3 0.000(1) . . . 11_556 ?
C7_1 N1_1 C1_1 C2_1 -167(3) . . . . ?
C5_1 N1_1 C1_1 C2_1 73(3) . . . . ?
C3_1 N1_1 C1_1 C2_1 -47(3) . . . . ?
C1_1 N1_1 C3_1 C4_1 -57(3) . . . . ?
C7_1 N1_1 C3_1 C4_1 63(3) . . . . ?
C5_1 N1_1 C3_1 C4_1 -177(3) . . . . ?
C1_1 N1_1 C5_1 C6_1 69(3) . . . . ?
C7_1 N1_1 C5_1 C6_1 -51(3) . . . . ?
C3_1 N1_1 C5_1 C6_1 -171(3) . . . . ?
C1_1 N1_1 C7_1 C8_1 174(2) . . . . ?
C5_1 N1_1 C7_1 C8_1 -66(2) . . . . ?
C3_1 N1_1 C7_1 C8_1 54(2) . . . . ?
C7_2 N1_2 C1_2 C2_2 33(4) . . . . ?
C5_2 N1_2 C1_2 C2_2 153(4) . . . . ?
C3_2 N1_2 C1_2 C2_2 -87(4) . . . . ?
C7_2 N1_2 C3_2 C4_2 -106(3) . . . . ?
C5_2 N1_2 C3_2 C4_2 134(3) . . . . ?
C1_2 N1_2 C3_2 C4_2 14(3) . . . . ?
C7_2 N1_2 C5_2 C6_2 -18(3) . . . . ?
C3_2 N1_2 C5_2 C6_2 101(3) . . . . ?
C1_2 N1_2 C5_2 C6_2 -139(3) . . . . ?
C5_2 N1_2 C7_2 C8_2 -66(3) . . . . ?
C3_2 N1_2 C7_2 C8_2 174(3) . . . . ?
C1_2 N1_2 C7_2 C8_2 54(3) . . . . ?
