#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/77/2017734.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017734
loop_
_publ_author_name
'Li, Xiao-Wen'
'Li, Yan-Tuan'
'Wu, Zhi-Yong'
'Jiang, Fu-Bin'
_publ_section_title
;
 [μ₃-cis-N-(2-Aminoethyl)-N'-(2-carboxylatophenyl)oxamidato(3{-})]bis(2,2'-diamino-4,4'-bi-1,3-thiazole)tetracopper(II)
 bis(2,4,6-trinitrophenolate)
;
_journal_coeditor_code           BG3125
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m218
_journal_page_last               m221
_journal_paper_doi               10.1107/S0108270110026491
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu4 (C11 H10 N3 O4)2 (C6 H6 N4 S2)2] (C6 H2 N3 O7)2'
_chemical_formula_moiety         'C46 H36 Cu4 N20 O22 S4'
_chemical_formula_sum            'C46 H36 Cu4 N20 O22 S4'
_chemical_formula_weight         1603.34
_chemical_name_systematic
;
[μ₃-cis-N-(2-Aminoethyl)-N'-(2-
carboxylatophenyl)oxamidato(3-)]bis(2,2'-diamino-4,4'-
bithiazole)tetracopper(II) bis(2,4,6-trinitrophenolate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.3670(10)
_cell_angle_beta                 98.1340(10)
_cell_angle_gamma                105.0590(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5528(2)
_cell_length_b                   10.9391(2)
_cell_length_c                   13.1938(2)
_cell_measurement_reflns_used    4260
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.328
_cell_measurement_theta_min      2.216
_cell_volume                     1404.91(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
;
XP (Siemens, 1994) and CAMERON (Watkin et al.,  1993)
;
_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 area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13345
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  0.8313
_exptl_absorpt_correction_T_min  0.7799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0394
_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)+(0.0478P)²+0.7576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                4897
_reflns_number_total             6527
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg3125.cif
_cod_data_source_block           II
_cod_database_code               2017734
_cod_database_fobs_code          2017734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.22895(3) 0.41106(4) 0.46732(3) 0.03526(11) Uani d . 1 . .
Cu Cu2 -0.26026(3) 0.14071(3) 0.26626(3) 0.03419(11) Uani d . 1 . .
S S1 -0.38321(9) -0.14325(8) -0.06068(6) 0.0467(2) Uani d . 1 . .
S S2 -0.66596(9) -0.03211(9) 0.33423(7) 0.0524(2) Uani d . 1 . .
O O1 0.3204(2) 0.5277(2) 0.59916(16) 0.0448(5) Uani d . 1 . .
O O2 0.3329(2) 0.6768(2) 0.74471(16) 0.0429(5) Uani d . 1 . .
O O3 -0.16820(18) 0.2453(2) 0.41578(15) 0.0365(5) Uani d . 1 . .
O O4 -0.08239(19) 0.1913(2) 0.23957(16) 0.0436(5) Uani d . 1 . .
N N1 0.0520(2) 0.3633(2) 0.50777(18) 0.0309(5) Uani d . 1 . .
N N2 0.1319(2) 0.3107(3) 0.32969(19) 0.0417(6) Uani d . 1 . .
N N3 0.3836(3) 0.4377(3) 0.3888(2) 0.0512(7) Uani d . 1 . .
H H3A 0.4063 0.5176 0.3702 0.061 Uiso d R 1 . .
H H3B 0.4597 0.4374 0.4203 0.061 Uiso d R 1 . .
N N4 -0.3270(2) 0.0126(2) 0.12505(18) 0.0345(5) Uani d . 1 . .
N N5 -0.4364(2) 0.0505(2) 0.28938(18) 0.0347(5) Uani d . 1 . .
N N6 -0.1632(3) 0.0623(3) 0.0255(2) 0.0637(9) Uani d . 1 . .
H H6A -0.1139 0.1286 0.0760 0.076 Uiso calc R 1 . .
H H6B -0.1374 0.0428 -0.0333 0.076 Uiso calc R 1 . .
N N7 -0.4540(3) 0.1706(3) 0.4526(2) 0.0573(8) Uani d . 1 . .
H H7A -0.3737 0.2221 0.4633 0.069 Uiso calc R 1 . .
H H7B -0.5021 0.1817 0.4992 0.069 Uiso calc R 1 . .
C C1 0.2701(3) 0.5724(3) 0.6772(2) 0.0354(6) Uani d . 1 . .
C C2 0.1346(3) 0.4971(3) 0.6914(2) 0.0340(6) Uani d . 1 . .
C C3 0.0312(3) 0.4010(3) 0.6121(2) 0.0315(6) Uani d . 1 . .
C C4 -0.0898(3) 0.3456(3) 0.6401(2) 0.0404(7) Uani d . 1 . .
H H4 -0.1579 0.2808 0.5891 0.049 Uiso calc R 1 . .
C C5 -0.1106(4) 0.3848(3) 0.7415(3) 0.0488(8) Uani d . 1 . .
H H5 -0.1930 0.3487 0.7575 0.059 Uiso calc R 1 . .
C C6 -0.0090(4) 0.4775(3) 0.8191(3) 0.0515(9) Uani d . 1 . .
H H6 -0.0217 0.5031 0.8878 0.062 Uiso calc R 1 . .
C C7 0.1106(3) 0.5314(3) 0.7936(2) 0.0452(8) Uani d . 1 . .
H H7 0.1787 0.5934 0.8464 0.054 Uiso calc R 1 . .
C C8 -0.0429(3) 0.2918(3) 0.4250(2) 0.0307(6) Uani d . 1 . .
C C9 0.0062(3) 0.2619(3) 0.3221(2) 0.0346(6) Uani d . 1 . .
C C10 0.2024(3) 0.2938(4) 0.2424(3) 0.0550(9) Uani d . 1 . .
H H10A 0.1735 0.2028 0.2015 0.066 Uiso calc R 1 . .
H H10B 0.1846 0.3474 0.1956 0.066 Uiso calc R 1 . .
C C11 0.3447(3) 0.3347(4) 0.2907(3) 0.0665(12) Uani d . 1 . .
H H11A 0.3686 0.2591 0.3046 0.080 Uiso calc R 1 . .
H H11B 0.3958 0.3648 0.2404 0.080 Uiso calc R 1 . .
C C12 -0.2785(3) -0.0093(3) 0.0381(2) 0.0396(7) Uani d . 1 . .
C C13 -0.4978(3) -0.1673(3) 0.0187(2) 0.0433(7) Uani d . 1 . .
H H13 -0.5796 -0.2331 -0.0006 0.052 Uiso calc R 1 . .
C C14 -0.4525(3) -0.0777(3) 0.1124(2) 0.0330(6) Uani d . 1 . .
C C15 -0.5151(3) -0.0528(3) 0.2039(2) 0.0349(6) Uani d . 1 . .
C C16 -0.6385(3) -0.1089(3) 0.2153(3) 0.0462(8) Uani d . 1 . .
H H16 -0.7012 -0.1801 0.1656 0.055 Uiso calc R 1 . .
C C17 -0.5034(3) 0.0742(3) 0.3645(2) 0.0383(7) Uani d . 1 . .
O O5 0.4570(3) 0.2887(3) 0.6403(2) 0.0698(8) Uani d . 1 . .
O O6 0.6094(3) 0.4168(3) 0.8458(3) 0.1073(13) Uani d . 1 . .
O O7 0.4962(3) 0.5427(3) 0.9042(2) 0.0782(9) Uani d . 1 . .
O O8 0.0844(3) 0.2525(3) 0.9667(2) 0.0783(9) Uani d . 1 . .
O O9 -0.0432(3) 0.0973(3) 0.8332(2) 0.0737(8) Uani d . 1 . .
O O10 0.1325(4) -0.0136(3) 0.5140(2) 0.0843(9) Uani d . 1 . .
O O11 0.2391(4) 0.1629(3) 0.4759(2) 0.0838(10) Uani d . 1 . .
N N8 0.5042(3) 0.4390(3) 0.8536(3) 0.0607(8) Uani d . 1 . .
N N9 0.0618(3) 0.1872(3) 0.8752(2) 0.0554(8) Uani d . 1 . .
N N10 0.1995(4) 0.1024(3) 0.5396(2) 0.0585(8) Uani d . 1 . .
C C18 0.3652(4) 0.2681(3) 0.6916(3) 0.0480(8) Uani d . 1 . .
C C19 0.3788(3) 0.3362(3) 0.8004(3) 0.0479(8) Uani d . 1 . .
C C20 0.2815(3) 0.3142(3) 0.8582(3) 0.0462(8) Uani d . 1 . .
H H20 0.2953 0.3647 0.9275 0.055 Uiso calc R 1 . .
C C21 0.1621(3) 0.2159(3) 0.8123(3) 0.0438(7) Uani d . 1 . .
C C22 0.1367(3) 0.1444(3) 0.7084(3) 0.0442(7) Uani d . 1 . .
H H22 0.0561 0.0785 0.6781 0.053 Uiso calc R 1 . .
C C23 0.2344(4) 0.1732(3) 0.6502(2) 0.0456(8) Uani 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'
Cu Cu 0.3201 1.2651 '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'
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 N1 . . 95.46(9) y
N1 Cu1 N2 . . 84.42(10) y
N2 Cu1 N3 . . 81.51(10) y
O3 Cu2 O4 . . 83.44(8) y
N4 Cu2 N5 . . 82.54(9) y
O2 Cu2 O4 2_566 . 102.56(9) y
O2 Cu2 N5 2_566 . 89.85(9) y
O2 Cu2 N4 2_566 . 107.11(9) y
O2 Cu2 O3 2_566 . 85.08(8) y
C1 O1 Cu1 . . 127.92(18) ?
C1 O2 Cu2 . 2_566 116.40(19) ?
O1 Cu1 N2 . . 173.15(11) y
O1 Cu1 N3 . . 98.33(9) y
N1 Cu1 N3 . . 165.85(10) y
O4 Cu2 N5 . . 167.33(10) y
O4 Cu2 N4 . . 91.25(9) y
N5 Cu2 O3 . . 100.37(9) y
N4 Cu2 O3 . . 167.55(9) y
C13 S1 C12 . . 90.33(14) ?
C16 S2 C17 . . 89.88(15) ?
C8 O3 Cu2 . . 111.99(17) ?
C9 O4 Cu2 . . 113.42(17) ?
C8 N1 C3 . . 124.6(2) ?
C8 N1 Cu1 . . 111.00(18) ?
C3 N1 Cu1 . . 124.39(18) ?
C9 N2 C10 . . 125.2(3) ?
C9 N2 Cu1 . . 114.98(19) ?
C10 N2 Cu1 . . 119.81(19) ?
C11 N3 Cu1 . . 108.12(19) ?
C11 N3 H3A . . 106.7 ?
Cu1 N3 H3A . . 115.1 ?
C11 N3 H3B . . 106.8 ?
Cu1 N3 H3B . . 117.9 ?
H3A N3 H3B . . 101.5 ?
C12 N4 C14 . . 110.8(2) ?
C12 N4 Cu2 . . 134.5(2) ?
C14 N4 Cu2 . . 114.69(18) ?
C17 N5 C15 . . 111.4(2) ?
C17 N5 Cu2 . . 133.8(2) ?
C15 N5 Cu2 . . 114.45(18) ?
C12 N6 H6A . . 120.0 ?
C12 N6 H6B . . 120.0 ?
H6A N6 H6B . . 120.0 ?
C17 N7 H7A . . 120.0 ?
C17 N7 H7B . . 120.0 ?
H7A N7 H7B . . 120.0 ?
O2 C1 O1 . . 121.0(3) ?
O2 C1 C2 . . 118.0(3) ?
O1 C1 C2 . . 121.0(2) ?
C7 C2 C3 . . 118.2(3) ?
C7 C2 C1 . . 115.0(3) ?
C3 C2 C1 . . 126.8(3) ?
C4 C3 C2 . . 118.3(3) ?
C4 C3 N1 . . 121.9(2) ?
C2 C3 N1 . . 119.8(2) ?
C5 C4 C3 . . 121.6(3) ?
C5 C4 H4 . . 119.2 ?
C3 C4 H4 . . 119.2 ?
C6 C5 C4 . . 119.9(3) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C7 C6 C5 . . 119.2(3) ?
C7 C6 H6 . . 120.4 ?
C5 C6 H6 . . 120.4 ?
C6 C7 C2 . . 122.7(3) ?
C6 C7 H7 . . 118.7 ?
C2 C7 H7 . . 118.7 ?
O3 C8 N1 . . 131.1(3) ?
O3 C8 C9 . . 114.5(2) ?
N1 C8 C9 . . 114.4(2) ?
N2 C9 O4 . . 128.2(3) ?
N2 C9 C8 . . 115.2(2) ?
O4 C9 C8 . . 116.6(2) ?
C11 C10 N2 . . 106.4(3) ?
C11 C10 H10A . . 110.5 ?
N2 C10 H10A . . 110.5 ?
C11 C10 H10B . . 110.5 ?
N2 C10 H10B . . 110.5 ?
H10A C10 H10B . . 108.6 ?
N3 C11 C10 . . 114.3(3) ?
N3 C11 H11A . . 108.7 ?
C10 C11 H11A . . 108.7 ?
N3 C11 H11B . . 108.7 ?
C10 C11 H11B . . 108.7 ?
H11A C11 H11B . . 107.6 ?
N6 C12 N4 . . 124.6(3) ?
N6 C12 S1 . . 122.4(2) ?
N4 C12 S1 . . 113.0(2) ?
C14 C13 S1 . . 110.2(2) ?
C14 C13 H13 . . 124.9 ?
S1 C13 H13 . . 124.9 ?
C13 C14 N4 . . 115.7(3) ?
C13 C14 C15 . . 131.0(3) ?
N4 C14 C15 . . 113.2(2) ?
C16 C15 N5 . . 115.2(3) ?
C16 C15 C14 . . 129.7(3) ?
N5 C15 C14 . . 114.9(2) ?
C15 C16 S2 . . 110.7(2) ?
C15 C16 H16 . . 124.6 ?
S2 C16 H16 . . 124.6 ?
N5 C17 N7 . . 123.8(3) ?
N5 C17 S2 . . 112.8(2) ?
N7 C17 S2 . . 123.4(2) ?
O6 N8 O7 . . 123.7(4) ?
O6 N8 C19 . . 118.9(3) ?
O7 N8 C19 . . 117.4(3) ?
O8 N9 O9 . . 123.1(3) ?
O8 N9 C21 . . 118.7(3) ?
O9 N9 C21 . . 118.2(3) ?
O10 N10 O11 . . 123.7(3) ?
O10 N10 C23 . . 118.9(3) ?
O11 N10 C23 . . 117.4(3) ?
O5 C18 C19 . . 123.7(3) ?
O5 C18 C23 . . 125.0(3) ?
C19 C18 C23 . . 111.3(3) ?
C20 C19 C18 . . 124.8(3) ?
C20 C19 N8 . . 116.8(3) ?
C18 C19 N8 . . 118.4(3) ?
C19 C20 C21 . . 119.0(3) ?
C19 C20 H20 . . 120.5 ?
C21 C20 H20 . . 120.5 ?
C22 C21 C20 . . 121.5(3) ?
C22 C21 N9 . . 119.3(3) ?
C20 C21 N9 . . 119.2(3) ?
C21 C22 C23 . . 118.1(3) ?
C21 C22 H22 . . 120.9 ?
C23 C22 H22 . . 120.9 ?
C22 C23 C18 . . 125.0(3) ?
C22 C23 N10 . . 116.1(3) ?
C18 C23 N10 . . 118.8(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 O1 . 1.876(2) y
Cu1 N1 . 1.985(2) y
Cu1 N2 . 1.894(2) y
Cu1 N3 . 2.045(2) y
Cu2 O2 2_566 2.341(2) y
Cu2 O3 . 2.0145(19) y
Cu2 O4 . 1.919(2) y
Cu2 N4 . 1.982(2) y
Cu2 N5 . 1.964(2) y
C8 O3 . 1.265(3) ?
C8 N1 . 1.313(3) ?
C8 C9 . 1.522(4) ?
C9 O4 . 1.278(3) ?
C9 N2 . 1.275(4) ?
S1 C13 . 1.715(3) ?
S1 C12 . 1.732(3) ?
S2 C16 . 1.715(3) ?
S2 C17 . 1.739(3) ?
O1 C1 . 1.285(3) ?
O2 C1 . 1.242(3) ?
N1 C3 . 1.415(3) ?
N2 C10 . 1.462(4) ?
N3 C11 . 1.448(4) ?
N3 H3A . 0.9381 ?
N3 H3B . 0.8517 ?
N4 C12 . 1.323(4) ?
N4 C14 . 1.394(3) ?
N5 C17 . 1.317(4) ?
N5 C15 . 1.393(4) ?
N6 C12 . 1.319(4) ?
N6 H6A . 0.8600 ?
N6 H6B . 0.8600 ?
N7 C17 . 1.324(4) ?
N7 H7A . 0.8600 ?
N7 H7B . 0.8600 ?
C1 C2 . 1.513(4) ?
C2 C7 . 1.397(4) ?
C2 C3 . 1.414(4) ?
C3 C4 . 1.400(4) ?
C4 C5 . 1.382(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.381(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.368(5) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C10 C11 . 1.456(5) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C13 C14 . 1.337(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.465(4) ?
C15 C16 . 1.332(4) ?
C16 H16 . 0.9300 ?
O5 C18 . 1.259(4) ?
O6 N8 . 1.210(4) ?
O7 N8 . 1.217(4) ?
O8 N9 . 1.218(4) ?
O9 N9 . 1.236(4) ?
O10 N10 . 1.228(4) ?
O11 N10 . 1.230(4) ?
N8 C19 . 1.461(5) ?
N9 C21 . 1.447(4) ?
N10 C23 . 1.443(4) ?
C18 C19 . 1.437(5) ?
C18 C23 . 1.442(5) ?
C19 C20 . 1.367(4) ?
C20 C21 . 1.383(5) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.376(4) ?
C22 C23 . 1.382(4) ?
C22 H22 . 0.9300 ?
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
N3 H3B O1 2_666 0.85 2.31 3.025(3) 141.3
N3 H3A O5 2_666 0.94 2.28 3.161(4) 156.8
N6 H6A O4 . 0.86 2.07 2.772(3) 138.4
N6 H6B O9 1_554 0.86 2.25 3.043(4) 152.3
N7 H7A O3 . 0.86 2.31 3.050(3) 144.7
N7 H7B O5 1_455 0.86 2.14 2.932(3) 153.2
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
Cu1 O1 C1 O2 . . . . -157.0(2) ?
Cu2 O2 C1 O1 2_566 . . . 104.8(3) ?
O1 C1 C2 C3 . . . . -22.1(5) ?
O1 C1 C2 C7 . . . . 160.2(3) ?
O2 C1 C2 C3 . . . . 159.8(3) ?
O2 C1 C2 C7 . . . . -17.9(4) ?
O6 N8 C19 C18 . . . . -47.5(5) ?
O6 N8 C19 C20 . . . . 133.9(4) ?
O7 N8 C19 C18 . . . . 133.0(4) ?
O7 N8 C19 C20 . . . . -45.6(5) ?
O8 N9 C21 C20 . . . . 1.5(5) ?
O8 N9 C21 C22 . . . . -178.8(3) ?
O9 N9 C21 C20 . . . . -178.7(3) ?
O9 N9 C21 C22 . . . . 1.0(5) ?
O10 N10 C23 C18 . . . . 142.4(4) ?
O10 N10 C23 C22 . . . . -38.3(5) ?
O11 N10 C23 C18 . . . . -37.8(5) ?
O11 N10 C23 C22 . . . . 141.6(3) ?
N1 Cu1 O1 C1 . . . . -10.6(3) ?
N3 Cu1 O1 C1 . . . . 166.2(3) ?
O4 Cu2 O3 C8 . . . . -1.4(2) ?
N5 Cu2 O3 C8 . . . . 166.41(19) ?
N4 Cu2 O3 C8 . . . . 63.9(5) ?
O2 Cu2 O3 C8 2_566 . . . -104.6(2) ?
N5 Cu2 O4 C9 . . . . -108.0(4) ?
N4 Cu2 O4 C9 . . . . -168.3(2) ?
O3 Cu2 O4 C9 . . . . 0.4(2) ?
O2 Cu2 O4 C9 2_566 . . . 83.8(2) ?
O1 Cu1 N1 C8 . . . . 171.8(2) ?
N2 Cu1 N1 C8 . . . . -1.3(2) ?
N3 Cu1 N1 C8 . . . . 4.8(6) ?
O1 Cu1 N1 C3 . . . . -8.4(2) ?
N2 Cu1 N1 C3 . . . . 178.5(2) ?
N3 Cu1 N1 C3 . . . . -175.4(4) ?
N1 Cu1 N2 C9 . . . . 1.0(2) ?
N3 Cu1 N2 C9 . . . . -177.5(3) ?
N1 Cu1 N2 C10 . . . . -178.6(3) ?
N3 Cu1 N2 C10 . . . . 2.9(3) ?
O1 Cu1 N3 C11 . . . . 167.3(3) ?
N2 Cu1 N3 C11 . . . . -19.7(3) ?
N1 Cu1 N3 C11 . . . . -25.8(6) ?
O4 Cu2 N4 C12 . . . . -13.3(3) ?
N5 Cu2 N4 C12 . . . . 177.8(3) ?
O3 Cu2 N4 C12 . . . . -77.7(5) ?
O2 Cu2 N4 C12 2_566 . . . 90.3(3) ?
O4 Cu2 N4 C14 . . . . 165.5(2) ?
N5 Cu2 N4 C14 . . . . -3.4(2) ?
O3 Cu2 N4 C14 . . . . 101.1(4) ?
O2 Cu2 N4 C14 2_566 . . . -90.9(2) ?
O4 Cu2 N5 C17 . . . . 128.4(4) ?
N4 Cu2 N5 C17 . . . . -170.4(3) ?
O3 Cu2 N5 C17 . . . . 21.8(3) ?
O2 Cu2 N5 C17 2_566 . . . -63.1(3) ?
O4 Cu2 N5 C15 . . . . -59.9(5) ?
N4 Cu2 N5 C15 . . . . 1.3(2) ?
O3 Cu2 N5 C15 . . . . -166.4(2) ?
O2 Cu2 N5 C15 2_566 . . . 108.6(2) ?
Cu2 O2 C1 C2 2_566 . . . -77.1(3) ?
Cu1 O1 C1 C2 . . . . 25.0(4) ?
C7 C2 C3 C4 . . . . 0.2(4) ?
C1 C2 C3 C4 . . . . -177.5(3) ?
C7 C2 C3 N1 . . . . -179.8(3) ?
C1 C2 C3 N1 . . . . 2.6(4) ?
C8 N1 C3 C4 . . . . 11.6(4) ?
Cu1 N1 C3 C4 . . . . -168.2(2) ?
C8 N1 C3 C2 . . . . -168.5(3) ?
Cu1 N1 C3 C2 . . . . 11.8(4) ?
C2 C3 C4 C5 . . . . 1.5(5) ?
N1 C3 C4 C5 . . . . -178.6(3) ?
C3 C4 C5 C6 . . . . -2.2(5) ?
C4 C5 C6 C7 . . . . 1.3(5) ?
C5 C6 C7 C2 . . . . 0.4(5) ?
C3 C2 C7 C6 . . . . -1.1(5) ?
C1 C2 C7 C6 . . . . 176.8(3) ?
Cu2 O3 C8 N1 . . . . -179.3(3) ?
Cu2 O3 C8 C9 . . . . 1.9(3) ?
C3 N1 C8 O3 . . . . 2.7(5) ?
Cu1 N1 C8 O3 . . . . -177.5(3) ?
C3 N1 C8 C9 . . . . -178.5(2) ?
Cu1 N1 C8 C9 . . . . 1.3(3) ?
C10 N2 C9 O4 . . . . -0.7(6) ?
Cu1 N2 C9 O4 . . . . 179.6(3) ?
C10 N2 C9 C8 . . . . 179.0(3) ?
Cu1 N2 C9 C8 . . . . -0.6(4) ?
Cu2 O4 C9 N2 . . . . -179.7(3) ?
Cu2 O4 C9 C8 . . . . 0.5(3) ?
O3 C8 C9 N2 . . . . 178.4(3) ?
N1 C8 C9 N2 . . . . -0.6(4) ?
O3 C8 C9 O4 . . . . -1.7(4) ?
N1 C8 C9 O4 . . . . 179.3(3) ?
C9 N2 C10 C11 . . . . -165.2(3) ?
Cu1 N2 C10 C11 . . . . 14.4(4) ?
Cu1 N3 C11 C10 . . . . 34.3(4) ?
N2 C10 C11 N3 . . . . -31.6(5) ?
C14 N4 C12 N6 . . . . 178.2(3) ?
Cu2 N4 C12 N6 . . . . -3.0(5) ?
C14 N4 C12 S1 . . . . -1.4(3) ?
Cu2 N4 C12 S1 . . . . 177.46(17) ?
C13 S1 C12 N6 . . . . -178.3(3) ?
C13 S1 C12 N4 . . . . 1.2(3) ?
C12 S1 C13 C14 . . . . -0.7(3) ?
S1 C13 C14 N4 . . . . 0.1(4) ?
S1 C13 C14 C15 . . . . 176.5(3) ?
C12 N4 C14 C13 . . . . 0.8(4) ?
Cu2 N4 C14 C13 . . . . -178.2(2) ?
C12 N4 C14 C15 . . . . -176.2(3) ?
Cu2 N4 C14 C15 . . . . 4.7(3) ?
C17 N5 C15 C16 . . . . -1.8(4) ?
Cu2 N5 C15 C16 . . . . -175.4(2) ?
C17 N5 C15 C14 . . . . 174.5(3) ?
Cu2 N5 C15 C14 . . . . 0.9(3) ?
C13 C14 C15 C16 . . . . -4.6(6) ?
N4 C14 C15 C16 . . . . 171.9(3) ?
C13 C14 C15 N5 . . . . 179.9(3) ?
N4 C14 C15 N5 . . . . -3.6(4) ?
N5 C15 C16 S2 . . . . 1.6(4) ?
C14 C15 C16 S2 . . . . -174.0(3) ?
C17 S2 C16 C15 . . . . -0.7(3) ?
C15 N5 C17 N7 . . . . -177.2(3) ?
Cu2 N5 C17 N7 . . . . -5.3(5) ?
C15 N5 C17 S2 . . . . 1.1(3) ?
Cu2 N5 C17 S2 . . . . 173.04(16) ?
C16 S2 C17 N5 . . . . -0.2(3) ?
C16 S2 C17 N7 . . . . 178.1(3) ?
O5 C18 C19 C20 . . . . -178.9(3) ?
C23 C18 C19 C20 . . . . 0.4(5) ?
O5 C18 C19 N8 . . . . 2.5(5) ?
C23 C18 C19 N8 . . . . -178.1(3) ?
C18 C19 C20 C21 . . . . 3.0(5) ?
N8 C19 C20 C21 . . . . -178.5(3) ?
C19 C20 C21 C22 . . . . -3.3(5) ?
C19 C20 C21 N9 . . . . 176.5(3) ?
C20 C21 C22 C23 . . . . 0.1(5) ?
N9 C21 C22 C23 . . . . -179.6(3) ?
C21 C22 C23 C18 . . . . 3.7(5) ?
C21 C22 C23 N10 . . . . -175.6(3) ?
O5 C18 C23 C22 . . . . 175.5(3) ?
C19 C18 C23 C22 . . . . -3.8(5) ?
O5 C18 C23 N10 . . . . -5.2(5) ?
C19 C18 C23 N10 . . . . 175.5(3) ?
