#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/77/2017786.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_2017786
loop_
_publ_author_name
'Nie, Jin-Ju'
'Li, Yan-Tuan'
'Wu, Zhi-Yong'
'Li, Xiao-Wen'
'Yan, Cui-Wei'
_publ_section_title
;
 catena-Poly[[(2,2'-diamino-4,4'-bithiazole){μ₃-cis-N-(2-carboxylatophenyl)-N'-[3-(dimethylamino)propyl]oxamidato(3{-})}dicopper(II)]
 nitrate 0.6-hydrate]
;
_journal_coeditor_code           BG3129
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m323
_journal_page_last               m326
_journal_paper_doi               10.1107/S0108270110034396
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu2 (C14 H16 N3 O4) (C6 H6 N4 S2)] N O3 , 0.6H2 O'
_chemical_formula_moiety         'C20 H22 Cu2 N7 O4 S2 + , N O3 - , 0.6(H2 O)'
_chemical_formula_sum            'C20 H23.2 Cu2 N8 O7.6 S2'
_chemical_formula_weight         688.51
_chemical_name_systematic
;
catena-Poly[[(2,2'-diamino-4,4'-bithiazole){μ₃-cis-N-
(2-carboxylatophenyl)-N'-[3-
(dimethylamino)propyl]oxamidato(3-)}dicopper(II)] nitrate 0.6-hydrate]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 107.103(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6991(3)
_cell_length_b                   14.0263(3)
_cell_length_c                   15.0300(3)
_cell_measurement_reflns_used    5918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.8
_cell_volume                     2558.77(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11743
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_T_max  0.8952
_exptl_absorpt_correction_T_min  0.5045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5918
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0343
_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)+(0.0520P)²+0.2090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                4589
_reflns_number_total             5918
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg3129.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H23.20 Cu2 N8 O7.60 S2'
_cod_database_code               2017786
_cod_database_fobs_code          2017786
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.80644(2) 0.77569(2) 0.06620(2) 0.03570(10) Uani d . 1 . .
Cu Cu2 0.92063(2) 0.422539(19) 0.14770(2) 0.03447(10) Uani d . 1 . .
S S1 0.73503(6) 0.15529(5) 0.17342(5) 0.04937(19) Uani d . 1 . .
S S2 1.22572(6) 0.24913(5) 0.15945(6) 0.05001(19) Uani d . 1 . .
O O1 0.89280(15) 0.88794(12) 0.10392(15) 0.0511(5) Uani d . 1 . .
O O2 1.03816(15) 0.96004(12) 0.19550(12) 0.0433(4) Uani d . 1 . .
O O3 0.98983(13) 0.53969(11) 0.12039(12) 0.0373(4) Uani d . 1 . .
O O4 0.78541(14) 0.49798(12) 0.10834(13) 0.0433(4) Uani d . 1 . .
N N1 0.94052(15) 0.69787(13) 0.08385(13) 0.0303(4) Uani d . 1 . .
N N2 0.73403(16) 0.65385(14) 0.07024(15) 0.0380(5) Uani d . 1 . .
N N3 0.66686(18) 0.85655(15) 0.03676(15) 0.0419(5) Uani d . 1 . .
N N4 0.84917(16) 0.30036(13) 0.15780(14) 0.0333(4) Uani d . 1 . .
N N5 1.04864(16) 0.33884(13) 0.15382(14) 0.0345(4) Uani d . 1 . .
N N6 0.6681(2) 0.33799(19) 0.1545(2) 0.0506(6) Uani d . 1 . .
N N7 1.1913(2) 0.43835(18) 0.1410(2) 0.0532(6) Uani d D 1 . .
C C1 0.9972(2) 0.89549(17) 0.13940(18) 0.0364(5) Uani d . 1 . .
C C2 1.0730(2) 0.82771(16) 0.11232(16) 0.0343(5) Uani d . 1 . .
C C3 1.04591(19) 0.73288(16) 0.08606(15) 0.0310(5) Uani d . 1 . .
C C4 1.1236(2) 0.67630(17) 0.06215(16) 0.0358(5) Uani d . 1 . .
H H4 1.1058 0.6138 0.0431 0.043 Uiso calc R 1 . .
C C5 1.2265(2) 0.7112(2) 0.06621(18) 0.0436(6) Uani d . 1 . .
H H5 1.2776 0.6718 0.0511 0.052 Uiso calc R 1 . .
C C6 1.2536(2) 0.8043(2) 0.0926(2) 0.0494(7) Uani d . 1 . .
H H6 1.3225 0.8283 0.0946 0.059 Uiso calc R 1 . .
C C7 1.1775(2) 0.86128(19) 0.11587(19) 0.0438(6) Uani d . 1 . .
H H7 1.1963 0.9238 0.1344 0.053 Uiso calc R 1 . .
C C8 0.92245(19) 0.60850(16) 0.09978(16) 0.0303(5) Uani d . 1 . .
C C9 0.80415(19) 0.58473(17) 0.09291(17) 0.0334(5) Uani d . 1 . .
C C10 0.6168(2) 0.6315(2) 0.0569(2) 0.0546(8) Uani d . 1 . .
H H10A 0.6110 0.5857 0.1036 0.066 Uiso calc R 1 . .
H H10B 0.5858 0.6027 -0.0038 0.066 Uiso calc R 1 . .
C C11 0.5523(2) 0.7191(2) 0.0642(2) 0.0574(8) Uani d . 1 . .
H H11A 0.5758 0.7413 0.1282 0.069 Uiso calc R 1 . .
H H11B 0.4750 0.7021 0.0494 0.069 Uiso calc R 1 . .
C C12 0.5638(2) 0.7999(2) 0.0018(2) 0.0552(8) Uani d . 1 . .
H H12A 0.5608 0.7740 -0.0588 0.066 Uiso calc R 1 . .
H H12B 0.5013 0.8424 -0.0067 0.066 Uiso calc R 1 . .
C C13 0.6695(3) 0.9296(2) -0.0339(2) 0.0605(8) Uani d . 1 . .
H H13A 0.6078 0.9718 -0.0425 0.091 Uiso calc R 1 . .
H H13B 0.6657 0.8988 -0.0918 0.091 Uiso calc R 1 . .
H H13C 0.7367 0.9654 -0.0131 0.091 Uiso calc R 1 . .
C C14 0.6659(3) 0.9085(2) 0.1222(2) 0.0595(8) Uani d . 1 . .
H H14A 0.7301 0.9482 0.1421 0.089 Uiso calc R 1 . .
H H14B 0.6659 0.8635 0.1704 0.089 Uiso calc R 1 . .
H H14C 0.6010 0.9474 0.1095 0.089 Uiso calc R 1 . .
C C15 0.7502(2) 0.27719(17) 0.16171(17) 0.0370(5) Uani d . 1 . .
C C16 0.8684(2) 0.13758(18) 0.17172(19) 0.0453(6) Uani d . 1 . .
H H16 0.9026 0.0784 0.1761 0.054 Uiso calc R 1 . .
C C17 0.9161(2) 0.22087(16) 0.16315(16) 0.0348(5) Uani d . 1 . .
C C18 1.0277(2) 0.24175(16) 0.16122(17) 0.0352(5) Uani d . 1 . .
C C19 1.1126(2) 0.18436(19) 0.16539(19) 0.0446(6) Uani d . 1 . .
H H19 1.1110 0.1184 0.1708 0.053 Uiso calc R 1 . .
C C20 1.1497(2) 0.35367(18) 0.15132(18) 0.0391(6) Uani d . 1 . .
N N8 0.4748(3) 0.4700(3) 0.2113(2) 0.0708(8) Uani d . 1 . .
O O5 0.4399(3) 0.3879(2) 0.1945(2) 0.1055(10) Uani d . 1 . .
O O6 0.5700(3) 0.4876(3) 0.2522(2) 0.1182(12) Uani d . 1 . .
O O7 0.4099(3) 0.5346(3) 0.1799(3) 0.1353(14) Uani d . 1 . .
O O8 0.5261(3) 0.2093(3) 0.2242(3) 0.0782(12) Uani d P 0.60 . .
H H8A 0.4898 0.2564 0.2287 0.117 Uiso d PR 0.60 . .
H H8B 0.5165 0.1675 0.2592 0.117 Uiso d PR 0.60 . .
H H6A 0.683(2) 0.394(2) 0.158(2) 0.046(9) Uiso d . 1 . .
H H6B 0.620(3) 0.319(2) 0.177(2) 0.050(9) Uiso d . 1 . .
H H7A 1.154(2) 0.4860(16) 0.146(2) 0.052(9) Uiso d D 1 . .
H H7B 1.2590(15) 0.4452(19) 0.1480(18) 0.040(7) Uiso d D 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 N2 . . 161.70(9) ?
O1 Cu1 N1 . . 91.07(8) ?
N2 Cu1 N1 . . 84.68(8) ?
O1 Cu1 N3 . . 89.57(8) ?
N2 Cu1 N3 . . 96.11(8) ?
N1 Cu1 N3 . . 175.36(8) ?
O4 Cu2 O3 . . 83.74(7) ?
O4 Cu2 N4 . . 96.36(8) ?
O3 Cu2 N4 . . 172.37(8) ?
O4 Cu2 N5 . . 165.60(8) ?
O3 Cu2 N5 . . 95.39(7) ?
N4 Cu2 N5 . . 82.60(8) ?
O4 Cu2 O2 . 2_745 95.76(7) ?
O3 Cu2 O2 . 2_745 92.38(7) ?
N4 Cu2 O2 . 2_745 95.20(7) ?
N5 Cu2 O2 . 2_745 98.63(7) ?
C16 S1 C15 . . 90.10(13) ?
C19 S2 C20 . . 89.66(13) ?
C1 O1 Cu1 . . 128.82(16) ?
C1 O2 Cu2 . 2_755 116.66(15) ?
C8 O3 Cu2 . . 112.17(15) ?
C9 O4 Cu2 . . 112.18(15) ?
C8 N1 C3 . . 122.88(19) ?
C8 N1 Cu1 . . 111.31(15) ?
C3 N1 Cu1 . . 125.67(15) ?
C9 N2 C10 . . 117.8(2) ?
C9 N2 Cu1 . . 111.78(16) ?
C10 N2 Cu1 . . 130.36(17) ?
C14 N3 C13 . . 106.8(2) ?
C14 N3 C12 . . 109.8(2) ?
C13 N3 C12 . . 108.6(2) ?
C14 N3 Cu1 . . 108.29(17) ?
C13 N3 Cu1 . . 109.77(17) ?
C12 N3 Cu1 . . 113.43(16) ?
C15 N4 C17 . . 112.0(2) ?
C15 N4 Cu2 . . 133.42(17) ?
C17 N4 Cu2 . . 114.55(16) ?
C20 N5 C18 . . 111.6(2) ?
C20 N5 Cu2 . . 134.40(17) ?
C18 N5 Cu2 . . 114.03(16) ?
C15 N6 H6A . . 117(2) ?
C15 N6 H6B . . 115(2) ?
H6A N6 H6B . . 118(3) ?
C20 N7 H7A . . 117(2) ?
C20 N7 H7B . . 121.0(19) ?
H7A N7 H7B . . 119(3) ?
O2 C1 O1 . . 121.2(2) ?
O2 C1 C2 . . 118.4(2) ?
O1 C1 C2 . . 120.4(2) ?
C7 C2 C3 . . 118.9(2) ?
C7 C2 C1 . . 117.2(2) ?
C3 C2 C1 . . 123.9(2) ?
C4 C3 C2 . . 118.7(2) ?
C4 C3 N1 . . 122.2(2) ?
C2 C3 N1 . . 119.2(2) ?
C5 C4 C3 . . 121.3(2) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C6 C5 C4 . . 120.1(2) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C7 C6 C5 . . 119.3(2) ?
C7 C6 H6 . . 120.4 ?
C5 C6 H6 . . 120.4 ?
C6 C7 C2 . . 121.7(2) ?
C6 C7 H7 . . 119.1 ?
C2 C7 H7 . . 119.1 ?
O3 C8 N1 . . 129.2(2) ?
O3 C8 C9 . . 115.8(2) ?
N1 C8 C9 . . 115.0(2) ?
O4 C9 N2 . . 127.8(2) ?
O4 C9 C8 . . 115.7(2) ?
N2 C9 C8 . . 116.5(2) ?
N2 C10 C11 . . 111.6(2) ?
N2 C10 H10A . . 109.3 ?
C11 C10 H10A . . 109.3 ?
N2 C10 H10B . . 109.3 ?
C11 C10 H10B . . 109.3 ?
H10A C10 H10B . . 108.0 ?
C10 C11 C12 . . 114.6(3) ?
C10 C11 H11A . . 108.6 ?
C12 C11 H11A . . 108.6 ?
C10 C11 H11B . . 108.6 ?
C12 C11 H11B . . 108.6 ?
H11A C11 H11B . . 107.6 ?
N3 C12 C11 . . 114.7(2) ?
N3 C12 H12A . . 108.6 ?
C11 C12 H12A . . 108.6 ?
N3 C12 H12B . . 108.6 ?
C11 C12 H12B . . 108.6 ?
H12A C12 H12B . . 107.6 ?
N3 C13 H13A . . 109.5 ?
N3 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
N3 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N3 C14 H14A . . 109.5 ?
N3 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
N3 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N4 C15 N6 . . 125.1(2) ?
N4 C15 S1 . . 112.56(19) ?
N6 C15 S1 . . 122.3(2) ?
C17 C16 S1 . . 110.5(2) ?
C17 C16 H16 . . 124.7 ?
S1 C16 H16 . . 124.7 ?
C16 C17 N4 . . 114.8(2) ?
C16 C17 C18 . . 130.4(2) ?
N4 C17 C18 . . 114.8(2) ?
C19 C18 N5 . . 115.0(2) ?
C19 C18 C17 . . 131.0(2) ?
N5 C18 C17 . . 114.0(2) ?
C18 C19 S2 . . 110.8(2) ?
C18 C19 H19 . . 124.6 ?
S2 C19 H19 . . 124.6 ?
N5 C20 N7 . . 124.9(2) ?
N5 C20 S2 . . 113.06(19) ?
N7 C20 S2 . . 122.1(2) ?
O6 N8 O7 . . 120.4(4) ?
O6 N8 O5 . . 122.6(4) ?
O7 N8 O5 . . 116.9(4) ?
H8A O8 H8B . . 109.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 1.9737(18) yes
Cu1 N2 . 1.950(2) yes
Cu1 N3 . 2.040(2) yes
Cu2 N4 . 1.9658(19) yes
Cu2 N5 . 1.9853(19) yes
Cu1 O1 . 1.9072(18) yes
Cu2 O2 2_745 2.3192(18) yes
Cu2 O4 . 1.9547(17) yes
Cu2 O3 . 1.9629(16) yes
S1 C16 . 1.719(3) ?
S1 C15 . 1.735(2) ?
S2 C19 . 1.724(3) ?
S2 C20 . 1.740(3) ?
O1 C1 . 1.280(3) ?
O2 C1 . 1.242(3) ?
O2 Cu2 2_755 2.3192(18) ?
O3 C8 . 1.266(3) ?
O4 C9 . 1.274(3) ?
N1 C8 . 1.309(3) ?
N1 C3 . 1.417(3) ?
N2 C9 . 1.293(3) ?
N2 C10 . 1.476(3) ?
N3 C14 . 1.479(4) ?
N3 C13 . 1.483(3) ?
N3 C12 . 1.489(4) ?
N4 C15 . 1.316(3) ?
N4 C17 . 1.390(3) ?
N5 C20 . 1.312(3) ?
N5 C18 . 1.398(3) ?
N6 C15 . 1.326(3) ?
N6 H6A . 0.80(3) ?
N6 H6B . 0.82(3) ?
N7 C20 . 1.327(3) ?
N7 H7A . 0.831(17) ?
N7 H7B . 0.841(17) ?
C1 C2 . 1.492(3) ?
C2 C7 . 1.395(3) ?
C2 C3 . 1.401(3) ?
C3 C4 . 1.394(3) ?
C4 C5 . 1.379(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.379(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.376(4) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.512(3) ?
C10 C11 . 1.499(4) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.505(4) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C16 C17 . 1.340(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.456(4) ?
C18 C19 . 1.332(3) ?
C19 H19 . 0.9300 ?
N8 O6 . 1.210(4) ?
N8 O7 . 1.222(4) ?
N8 O5 . 1.233(4) ?
O8 H8A . 0.8188 ?
O8 H8B . 0.8205 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O8 H8A O5 . 0.82 1.97 2.717(5) 151.6
O8 H8B O7 2_645 0.82 2.16 2.838(6) 139.5
N6 H6A O4 . 0.80(3) 2.22(3) 2.889(3) 140(3)
N6 H6B O5 . 0.82(3) 2.56(3) 3.206(4) 136(3)
N6 H6B O8 . 0.82(3) 2.19(3) 2.953(5) 154(3)
N7 H7A O3 . 0.831(17) 2.15(2) 2.863(3) 144(3)
N7 H7B O5 1_655 0.841(17) 2.34(2) 3.101(4) 151(2)
N7 H7B O7 1_655 0.841(17) 2.22(2) 2.986(4) 151(2)
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Cu1 O1 C1 . . . . 67.0(4) ?
N1 Cu1 O1 C1 . . . . -9.1(2) ?
N3 Cu1 O1 C1 . . . . 175.5(2) ?
O4 Cu2 O3 C8 . . . . 5.89(16) ?
N4 Cu2 O3 C8 . . . . 97.1(6) ?
N5 Cu2 O3 C8 . . . . 171.45(16) ?
O2 Cu2 O3 C8 2_745 . . . -89.65(16) ?
O3 Cu2 O4 C9 . . . . -6.00(17) ?
N4 Cu2 O4 C9 . . . . -178.33(17) ?
N5 Cu2 O4 C9 . . . . -93.3(3) ?
O2 Cu2 O4 C9 2_745 . . . 85.77(17) ?
O1 Cu1 N1 C8 . . . . 155.23(17) ?
N2 Cu1 N1 C8 . . . . -6.94(16) ?
N3 Cu1 N1 C8 . . . . -106.9(10) ?
O1 Cu1 N1 C3 . . . . -20.53(19) ?
N2 Cu1 N1 C3 . . . . 177.30(19) ?
N3 Cu1 N1 C3 . . . . 77.4(10) ?
O1 Cu1 N2 C9 . . . . -69.4(3) ?
N1 Cu1 N2 C9 . . . . 7.79(18) ?
N3 Cu1 N2 C9 . . . . -176.81(18) ?
O1 Cu1 N2 C10 . . . . 106.9(3) ?
N1 Cu1 N2 C10 . . . . -176.0(3) ?
N3 Cu1 N2 C10 . . . . -0.6(3) ?
O1 Cu1 N3 C14 . . . . -57.43(19) ?
N2 Cu1 N3 C14 . . . . 105.14(19) ?
N1 Cu1 N3 C14 . . . . -155.4(9) ?
O1 Cu1 N3 C13 . . . . 58.8(2) ?
N2 Cu1 N3 C13 . . . . -138.60(19) ?
N1 Cu1 N3 C13 . . . . -39.1(11) ?
O1 Cu1 N3 C12 . . . . -179.5(2) ?
N2 Cu1 N3 C12 . . . . -17.0(2) ?
N1 Cu1 N3 C12 . . . . 82.5(10) ?
O4 Cu2 N4 C15 . . . . -15.8(2) ?
O3 Cu2 N4 C15 . . . . -106.2(6) ?
N5 Cu2 N4 C15 . . . . 178.6(2) ?
O2 Cu2 N4 C15 2_745 . . . 80.6(2) ?
O4 Cu2 N4 C17 . . . . 165.08(16) ?
O3 Cu2 N4 C17 . . . . 74.7(6) ?
N5 Cu2 N4 C17 . . . . -0.46(16) ?
O2 Cu2 N4 C17 2_745 . . . -98.52(16) ?
O4 Cu2 N5 C20 . . . . 92.5(4) ?
O3 Cu2 N5 C20 . . . . 6.7(2) ?
N4 Cu2 N5 C20 . . . . 179.3(3) ?
O2 Cu2 N5 C20 2_745 . . . -86.6(2) ?
O4 Cu2 N5 C18 . . . . -86.5(3) ?
O3 Cu2 N5 C18 . . . . -172.30(16) ?
N4 Cu2 N5 C18 . . . . 0.29(16) ?
O2 Cu2 N5 C18 2_745 . . . 94.46(16) ?
Cu2 O2 C1 O1 2_755 . . . 95.1(2) ?
Cu2 O2 C1 C2 2_755 . . . -86.2(2) ?
Cu1 O1 C1 O2 . . . . -148.44(19) ?
Cu1 O1 C1 C2 . . . . 33.0(3) ?
O2 C1 C2 C7 . . . . -27.7(3) ?
O1 C1 C2 C7 . . . . 150.9(2) ?
O2 C1 C2 C3 . . . . 150.7(2) ?
O1 C1 C2 C3 . . . . -30.7(4) ?
C7 C2 C3 C4 . . . . -1.6(3) ?
C1 C2 C3 C4 . . . . 180.0(2) ?
C7 C2 C3 N1 . . . . 178.9(2) ?
C1 C2 C3 N1 . . . . 0.5(3) ?
C8 N1 C3 C4 . . . . 30.7(3) ?
Cu1 N1 C3 C4 . . . . -154.06(18) ?
C8 N1 C3 C2 . . . . -149.9(2) ?
Cu1 N1 C3 C2 . . . . 25.4(3) ?
C2 C3 C4 C5 . . . . 1.7(3) ?
N1 C3 C4 C5 . . . . -178.9(2) ?
C3 C4 C5 C6 . . . . -1.3(4) ?
C4 C5 C6 C7 . . . . 0.8(4) ?
C5 C6 C7 C2 . . . . -0.8(4) ?
C3 C2 C7 C6 . . . . 1.3(4) ?
C1 C2 C7 C6 . . . . 179.8(2) ?
Cu2 O3 C8 N1 . . . . 174.9(2) ?
Cu2 O3 C8 C9 . . . . -4.7(2) ?
C3 N1 C8 O3 . . . . 1.1(4) ?
Cu1 N1 C8 O3 . . . . -174.8(2) ?
C3 N1 C8 C9 . . . . -179.19(19) ?
Cu1 N1 C8 C9 . . . . 4.9(2) ?
Cu2 O4 C9 N2 . . . . -176.6(2) ?
Cu2 O4 C9 C8 . . . . 5.1(3) ?
C10 N2 C9 O4 . . . . -2.3(4) ?
Cu1 N2 C9 O4 . . . . 174.5(2) ?
C10 N2 C9 C8 . . . . 176.1(2) ?
Cu1 N2 C9 C8 . . . . -7.2(3) ?
O3 C8 C9 O4 . . . . -0.2(3) ?
N1 C8 C9 O4 . . . . -179.9(2) ?
O3 C8 C9 N2 . . . . -178.8(2) ?
N1 C8 C9 N2 . . . . 1.5(3) ?
C9 N2 C10 C11 . . . . 160.1(3) ?
Cu1 N2 C10 C11 . . . . -16.0(4) ?
N2 C10 C11 C12 . . . . 53.2(4) ?
C14 N3 C12 C11 . . . . -66.6(3) ?
C13 N3 C12 C11 . . . . 177.0(2) ?
Cu1 N3 C12 C11 . . . . 54.7(3) ?
C10 C11 C12 N3 . . . . -79.3(3) ?
C17 N4 C15 N6 . . . . -177.2(2) ?
Cu2 N4 C15 N6 . . . . 3.7(4) ?
C17 N4 C15 S1 . . . . 0.6(3) ?
Cu2 N4 C15 S1 . . . . -178.51(13) ?
C16 S1 C15 N4 . . . . -0.5(2) ?
C16 S1 C15 N6 . . . . 177.4(2) ?
C15 S1 C16 C17 . . . . 0.2(2) ?
S1 C16 C17 N4 . . . . 0.0(3) ?
S1 C16 C17 C18 . . . . 178.0(2) ?
C15 N4 C17 C16 . . . . -0.4(3) ?
Cu2 N4 C17 C16 . . . . 178.86(18) ?
C15 N4 C17 C18 . . . . -178.7(2) ?
Cu2 N4 C17 C18 . . . . 0.5(3) ?
C20 N5 C18 C19 . . . . 0.8(3) ?
Cu2 N5 C18 C19 . . . . 179.98(18) ?
C20 N5 C18 C17 . . . . -179.3(2) ?
Cu2 N5 C18 C17 . . . . -0.1(3) ?
C16 C17 C18 C19 . . . . 1.6(5) ?
N4 C17 C18 C19 . . . . 179.6(3) ?
C16 C17 C18 N5 . . . . -178.3(3) ?
N4 C17 C18 N5 . . . . -0.3(3) ?
N5 C18 C19 S2 . . . . -0.4(3) ?
C17 C18 C19 S2 . . . . 179.7(2) ?
C20 S2 C19 C18 . . . . 0.0(2) ?
C18 N5 C20 N7 . . . . 177.4(3) ?
Cu2 N5 C20 N7 . . . . -1.6(4) ?
C18 N5 C20 S2 . . . . -0.8(3) ?
Cu2 N5 C20 S2 . . . . -179.76(13) ?
C19 S2 C20 N5 . . . . 0.5(2) ?
C19 S2 C20 N7 . . . . -177.7(3) ?
