#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:36:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180345 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/14/7201450.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_7201450
loop_
_publ_author_name
'Yang, Ai-Hong'
'Quan, Ying-Ping'
'Gao, Hong-Ling'
'Fang, Su-Rong'
'Zhang, Yan-Ping'
'Zhao, Li-Hua'
'Cui, Jian-Zhong'
'Wang, Jian-Hui'
'Shi, Wei'
'Cheng, Peng'
_publ_section_title
;
 ds-Block metal ions catalyzed decarboxylation of
 pyrazine-2,3,5,6-tetracarboxylic acid and the complexes obtained from
 hydrothermal reactions and novel water clusters
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2719
_journal_paper_doi               10.1039/b911939f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C28 H26 Cu2 N6 O13'
_chemical_formula_weight         781.63
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.61(3)
_cell_angle_beta                 97.61(3)
_cell_angle_gamma                116.83(3)
_cell_formula_units_Z            2
_cell_length_a                   11.182(2)
_cell_length_b                   12.088(2)
_cell_length_c                   13.495(3)
_cell_measurement_reflns_used    12260
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.12
_cell_volume                     1574.8(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_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      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SCX min'
_diffrn_measurement_method       w\
_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  0.1034
_diffrn_reflns_av_sigmaI/netI    0.1364
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13384
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         5501
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0722
_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)+(0.0418P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                3368
_reflns_number_total             5501
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b911939f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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        1574.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.65408(8) 0.75065(7) 1.01642(6) 0.0257(2) Uani 1 1 d . . .
Cu2 Cu 0.58515(8) 0.79228(7) 0.61141(6) 0.0239(2) Uani 1 1 d . . .
C1 C 0.3740(6) 0.5220(5) 0.5347(4) 0.0187(14) Uani 1 1 d . . .
C2 C 0.2932(5) 0.3937(5) 0.5369(4) 0.0178(14) Uani 1 1 d . . .
C3 C 0.3549(6) 0.4438(5) 0.7143(4) 0.0171(13) Uani 1 1 d . . .
C4 C 0.4416(6) 0.5716(5) 0.7124(4) 0.0195(14) Uani 1 1 d . . .
C5 C 0.3815(7) 0.5744(6) 0.4367(5) 0.0256(15) Uani 1 1 d . . .
C6 C 0.2067(7) 0.2902(6) 0.4396(5) 0.0271(16) Uani 1 1 d . . .
C7 C 0.3256(7) 0.3933(5) 0.8117(4) 0.0229(15) Uani 1 1 d . . .
C8 C 0.5290(6) 0.6739(6) 0.8082(4) 0.0214(14) Uani 1 1 d . . .
C9 C 0.3182(7) 0.8013(7) 0.6026(5) 0.0399(18) Uani 1 1 d . . .
H9A H 0.2767 0.7133 0.5929 0.048 Uiso 1 1 calc R . .
C10 C 0.2355(8) 0.8590(9) 0.6029(5) 0.052(2) Uani 1 1 d . . .
H10A H 0.1407 0.8111 0.5929 0.063 Uiso 1 1 calc R . .
C11 C 0.2987(10) 0.9902(9) 0.6186(6) 0.059(2) Uani 1 1 d . . .
H11A H 0.2462 1.0317 0.6206 0.071 Uiso 1 1 calc R . .
C12 C 0.4373(9) 1.0583(8) 0.6313(5) 0.049(2) Uani 1 1 d . . .
H12A H 0.4798 1.1463 0.6406 0.059 Uiso 1 1 calc R . .
C13 C 0.7513(9) 1.1910(7) 0.6622(6) 0.054(2) Uani 1 1 d . . .
H13A H 0.7143 1.2459 0.6711 0.064 Uiso 1 1 calc R . .
C14 C 0.8898(10) 1.2398(8) 0.6694(6) 0.068(3) Uani 1 1 d . . .
H14A H 0.9461 1.3272 0.6820 0.081 Uiso 1 1 calc R . .
C15 C 0.9449(8) 1.1605(7) 0.6580(6) 0.059(2) Uani 1 1 d . . .
H15A H 1.0388 1.1925 0.6626 0.070 Uiso 1 1 calc R . .
C16 C 0.8573(7) 1.0293(6) 0.6393(5) 0.0396(18) Uani 1 1 d . . .
H16A H 0.8950 0.9749 0.6314 0.048 Uiso 1 1 calc R . .
C17 C 0.6639(7) 1.0585(6) 0.6415(5) 0.0322(17) Uani 1 1 d . . .
C18 C 0.5147(7) 0.9950(6) 0.6301(5) 0.0304(16) Uani 1 1 d . . .
C19 C 0.9419(7) 0.9645(6) 1.1096(5) 0.0384(18) Uani 1 1 d . . .
H19A H 0.9717 0.9060 1.0904 0.046 Uiso 1 1 calc R . .
C20 C 1.0399(8) 1.0898(7) 1.1548(5) 0.050(2) Uani 1 1 d . . .
H20A H 1.1332 1.1144 1.1676 0.060 Uiso 1 1 calc R . .
C21 C 0.9937(8) 1.1759(7) 1.1800(5) 0.053(2) Uani 1 1 d . . .
H21A H 1.0567 1.2605 1.2085 0.064 Uiso 1 1 calc R . .
C22 C 0.8533(8) 1.1371(6) 1.1630(5) 0.045(2) Uani 1 1 d . . .
H22A H 0.8218 1.1950 1.1794 0.054 Uiso 1 1 calc R . .
C23 C 0.5404(8) 1.0180(6) 1.1323(5) 0.0386(19) Uani 1 1 d . . .
H23A H 0.5885 1.1031 1.1657 0.046 Uiso 1 1 calc R . .
C24 C 0.3983(9) 0.9547(7) 1.1132(5) 0.045(2) Uani 1 1 d . . .
H24A H 0.3516 0.9981 1.1327 0.054 Uiso 1 1 calc R . .
C25 C 0.3246(8) 0.8261(7) 1.0647(5) 0.0408(19) Uani 1 1 d . . .
H25A H 0.2293 0.7813 1.0534 0.049 Uiso 1 1 calc R . .
C26 C 0.4019(7) 0.7684(7) 1.0340(5) 0.0404(19) Uani 1 1 d . . .
H26A H 0.3560 0.6836 0.9998 0.048 Uiso 1 1 calc R . .
C27 C 0.6112(7) 0.9551(6) 1.1018(4) 0.0259(15) Uani 1 1 d . . .
C28 C 0.7612(7) 1.0091(6) 1.1206(4) 0.0317(17) Uani 1 1 d . . .
N1 N 0.4480(5) 0.6084(4) 0.6222(3) 0.0194(12) Uani 1 1 d . . .
N2 N 0.2823(5) 0.3546(4) 0.6259(4) 0.0228(12) Uani 1 1 d . . .
N3 N 0.4554(5) 0.8663(5) 0.6158(4) 0.0277(13) Uani 1 1 d . . .
N4 N 0.7212(5) 0.9788(5) 0.6323(4) 0.0286(13) Uani 1 1 d . . .
N5 N 0.8062(6) 0.9250(4) 1.0926(4) 0.0281(13) Uani 1 1 d . . .
N6 N 0.5391(5) 0.8307(5) 1.0520(4) 0.0270(13) Uani 1 1 d . . .
O1W O 0.7833(5) 0.6856(4) 0.9887(3) 0.0344(12) Uani 1 1 d D . .
H1WA H 0.741(6) 0.617(4) 0.943(4) 0.041 Uiso 1 1 d D . .
H1WB H 0.769(6) 0.647(5) 1.038(3) 0.041 Uiso 1 1 d D . .
O1 O 0.4728(4) 0.6868(4) 0.4451(3) 0.0320(11) Uani 1 1 d . . .
O2 O 0.2946(6) 0.5015(4) 0.3583(3) 0.0581(16) Uani 1 1 d . . .
O2W O 0.0470(11) 0.4929(15) 0.0925(9) 0.192(5) Uani 1 1 d D . .
H2WA H -0.026(9) 0.474(15) 0.115(11) 0.231 Uiso 1 1 d D . .
H2WB H 0.125(7) 0.499(15) 0.114(11) 0.231 Uiso 1 1 d D . .
O3 O 0.0836(5) 0.2547(5) 0.4259(4) 0.0653(17) Uani 1 1 d . . .
O3W O -0.0021(9) 0.4581(7) 0.3967(7) 0.106(2) Uani 1 1 d D . .
H3WA H 0.066(7) 0.448(10) 0.419(8) 0.127 Uiso 1 1 d D . .
H3WB H 0.011(12) 0.516(7) 0.445(5) 0.127 Uiso 1 1 d D . .
O4 O 0.2643(4) 0.2477(4) 0.3831(3) 0.0312(11) Uani 1 1 d . . .
O4W O 0.1562(8) 0.5880(6) 0.7944(5) 0.085(2) Uani 1 1 d D . .
H4WA H 0.163(9) 0.526(6) 0.811(7) 0.102 Uiso 1 1 d D . .
H4WB H 0.111(9) 0.571(9) 0.734(3) 0.102 Uiso 1 1 d D . .
O5 O 0.3933(4) 0.3435(4) 0.8486(3) 0.0292(11) Uani 1 1 d . . .
O5W O 0.3192(5) 0.5290(5) 0.1651(4) 0.0428(13) Uani 1 1 d D . .
H5WA H 0.402(3) 0.568(6) 0.158(5) 0.051 Uiso 1 1 d D . .
H5WB H 0.319(7) 0.528(6) 0.228(2) 0.051 Uiso 1 1 d D . .
O6 O 0.2266(4) 0.4005(4) 0.8413(3) 0.0343(11) Uani 1 1 d . . .
O7 O 0.5191(4) 0.6328(3) 0.8915(3) 0.0287(11) Uani 1 1 d . . .
O8 O 0.6037(4) 0.7838(4) 0.8001(3) 0.0303(11) Uani 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'
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
O7 Cu1 O1W 90.52(18) . . ?
O7 Cu1 N6 94.3(2) . . ?
O1W Cu1 N6 174.7(2) . . ?
O7 Cu1 N5 151.59(18) . . ?
O1W Cu1 N5 93.6(2) . . ?
N6 Cu1 N5 81.1(2) . . ?
O7 Cu1 O5 108.59(16) . 2_667 ?
O1W Cu1 O5 93.06(17) . 2_667 ?
N6 Cu1 O5 87.36(18) . 2_667 ?
N5 Cu1 O5 99.24(17) . 2_667 ?
O4 Cu2 N3 169.7(2) 2_666 . ?
O4 Cu2 N4 89.6(2) 2_666 . ?
N3 Cu2 N4 80.4(2) . . ?
O4 Cu2 N1 91.81(18) 2_666 . ?
N3 Cu2 N1 97.5(2) . . ?
N4 Cu2 N1 168.23(19) . . ?
O4 Cu2 O1 97.54(16) 2_666 . ?
N3 Cu2 O1 89.07(18) . . ?
N4 Cu2 O1 116.11(18) . . ?
N1 Cu2 O1 75.28(17) . . ?
N1 C1 C2 120.2(5) . . ?
N1 C1 C5 115.6(5) . . ?
C2 C1 C5 124.2(5) . . ?
N2 C2 C1 121.6(5) . . ?
N2 C2 C6 115.6(5) . . ?
C1 C2 C6 122.7(5) . . ?
N2 C3 C4 121.1(5) . . ?
N2 C3 C7 113.9(5) . . ?
C4 C3 C7 124.9(5) . . ?
N1 C4 C3 119.9(5) . . ?
N1 C4 C8 116.7(5) . . ?
C3 C4 C8 123.4(5) . . ?
O2 C5 O1 127.3(6) . . ?
O2 C5 C1 116.2(5) . . ?
O1 C5 C1 116.4(5) . . ?
O3 C6 O4 125.8(6) . . ?
O3 C6 C2 114.5(6) . . ?
O4 C6 C2 119.7(5) . . ?
O5 C7 O6 127.6(6) . . ?
O5 C7 C3 118.8(6) . . ?
O6 C7 C3 113.4(5) . . ?
O8 C8 O7 126.7(6) . . ?
O8 C8 C4 119.5(5) . . ?
O7 C8 C4 113.7(5) . . ?
N3 C9 C10 123.2(7) . . ?
N3 C9 H9A 118.4 . . ?
C10 C9 H9A 118.4 . . ?
C11 C10 C9 117.9(7) . . ?
C11 C10 H10A 121.1 . . ?
C9 C10 H10A 121.1 . . ?
C12 C11 C10 120.2(7) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C18 119.3(8) . . ?
C11 C12 H12A 120.4 . . ?
C18 C12 H12A 120.4 . . ?
C14 C13 C17 120.8(8) . . ?
C14 C13 H13A 119.6 . . ?
C17 C13 H13A 119.6 . . ?
C15 C14 C13 120.0(8) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 118.5(8) . . ?
C14 C15 H15A 120.7 . . ?
C16 C15 H15A 120.7 . . ?
N4 C16 C15 122.8(7) . . ?
N4 C16 H16A 118.6 . . ?
C15 C16 H16A 118.6 . . ?
N4 C17 C13 118.7(7) . . ?
N4 C17 C18 115.2(6) . . ?
C13 C17 C18 126.0(7) . . ?
N3 C18 C12 121.8(7) . . ?
N3 C18 C17 114.4(6) . . ?
C12 C18 C17 123.9(7) . . ?
N5 C19 C20 122.6(7) . . ?
N5 C19 H19A 118.7 . . ?
C20 C19 H19A 118.7 . . ?
C21 C20 C19 117.8(7) . . ?
C21 C20 H20A 121.1 . . ?
C19 C20 H20A 121.1 . . ?
C20 C21 C22 120.6(7) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C21 C22 C28 118.3(7) . . ?
C21 C22 H22A 120.9 . . ?
C28 C22 H22A 120.9 . . ?
C24 C23 C27 120.3(6) . . ?
C24 C23 H23A 119.8 . . ?
C27 C23 H23A 119.8 . . ?
C23 C24 C25 120.5(7) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C24 C25 C26 116.4(7) . . ?
C24 C25 H25A 121.8 . . ?
C26 C25 H25A 121.8 . . ?
N6 C26 C25 122.6(7) . . ?
N6 C26 H26A 118.7 . . ?
C25 C26 H26A 118.7 . . ?
N6 C27 C23 119.1(6) . . ?
N6 C27 C28 114.9(6) . . ?
C23 C27 C28 126.0(6) . . ?
N5 C28 C22 121.2(7) . . ?
N5 C28 C27 115.0(6) . . ?
C22 C28 C27 123.8(7) . . ?
C1 N1 C4 119.5(5) . . ?
C1 N1 Cu2 117.8(4) . . ?
C4 N1 Cu2 122.3(4) . . ?
C2 N2 C3 117.6(5) . . ?
C9 N3 C18 117.7(6) . . ?
C9 N3 Cu2 126.7(5) . . ?
C18 N3 Cu2 115.6(4) . . ?
C16 N4 C17 119.0(6) . . ?
C16 N4 Cu2 126.6(5) . . ?
C17 N4 Cu2 114.3(4) . . ?
C19 N5 C28 119.4(6) . . ?
C19 N5 Cu1 126.6(5) . . ?
C28 N5 Cu1 113.8(4) . . ?
C26 N6 C27 121.0(6) . . ?
C26 N6 Cu1 124.1(5) . . ?
C27 N6 Cu1 114.8(4) . . ?
Cu1 O1W H1WA 110(5) . . ?
Cu1 O1W H1WB 91(4) . . ?
H1WA O1W H1WB 93(6) . . ?
C5 O1 Cu2 113.8(4) . . ?
H2WA O2W H2WB 136(10) . . ?
H3WA O3W H3WB 98(10) . . ?
C6 O4 Cu2 141.9(4) . 2_666 ?
H4WA O4W H4WB 114(9) . . ?
C7 O5 Cu1 121.9(4) . 2_667 ?
H5WA O5W H5WB 109(7) . . ?
C8 O7 Cu1 116.4(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 O7 1.974(4) . ?
Cu1 O1W 1.985(5) . ?
Cu1 N6 1.996(5) . ?
Cu1 N5 2.030(5) . ?
Cu1 O5 2.271(4) 2_667 ?
Cu2 O4 1.946(4) 2_666 ?
Cu2 N3 2.022(5) . ?
Cu2 N4 2.024(5) . ?
Cu2 N1 2.093(5) . ?
Cu2 O1 2.300(4) . ?
C1 N1 1.344(7) . ?
C1 C2 1.405(7) . ?
C1 C5 1.537(8) . ?
C2 N2 1.348(7) . ?
C2 C6 1.537(8) . ?
C3 N2 1.363(7) . ?
C3 C4 1.412(7) . ?
C3 C7 1.534(8) . ?
C4 N1 1.350(7) . ?
C4 C8 1.519(8) . ?
C5 O2 1.244(7) . ?
C5 O1 1.255(7) . ?
C6 O3 1.221(7) . ?
C6 O4 1.259(7) . ?
C7 O5 1.254(7) . ?
C7 O6 1.260(7) . ?
C8 O8 1.239(6) . ?
C8 O7 1.286(7) . ?
C9 N3 1.343(8) . ?
C9 C10 1.387(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.385(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.360(11) . ?
C11 H11A 0.9300 . ?
C12 C18 1.391(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.371(11) . ?
C13 C17 1.413(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.357(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.401(9) . ?
C15 H15A 0.9300 . ?
C16 N4 1.344(8) . ?
C16 H16A 0.9300 . ?
C17 N4 1.378(8) . ?
C17 C18 1.462(9) . ?
C18 N3 1.361(7) . ?
C19 N5 1.344(8) . ?
C19 C20 1.395(9) . ?
C19 H19A 0.9300 . ?
C20 C21 1.379(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.396(10) . ?
C21 H21A 0.9300 . ?
C22 C28 1.398(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.385(10) . ?
C23 C27 1.386(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.398(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.403(9) . ?
C25 H25A 0.9300 . ?
C26 N6 1.337(8) . ?
C26 H26A 0.9300 . ?
C27 N6 1.363(7) . ?
C27 C28 1.470(9) . ?
C28 N5 1.356(8) . ?
O1W H1WA 0.86(2) . ?
O1W H1WB 0.85(2) . ?
O2W H2WA 0.85(2) . ?
O2W H2WB 0.85(2) . ?
O3W H3WA 0.85(2) . ?
O3W H3WB 0.84(2) . ?
O4 Cu2 1.946(4) 2_666 ?
O4W H4WA 0.85(2) . ?
O4W H4WB 0.85(2) . ?
O5 Cu1 2.271(4) 2_667 ?
O5W H5WA 0.85(2) . ?
O5W H5WB 0.85(2) . ?
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
O1W H1WA O5W 0.86(2) 1.91(2) 2.758(7) 169(7) 2_666
O1W H1WB O6 0.85(2) 1.80(2) 2.637(6) 167(6) 2_667
O1W H1WB O5 0.85(2) 2.55(5) 3.095(6) 122(5) 2_667
O2W H2WA O4W 0.85(2) 1.98(6) 2.785(12) 158(15) 2_566
O2W H2WB O5W 0.85(2) 2.03(3) 2.883(10) 175(15) .
O3W H3WA O3 0.85(2) 2.44(8) 3.067(9) 131(9) .
O3W H3WA O2 0.85(2) 2.61(8) 3.242(10) 132(10) .
O3W H3WB O3W 0.84(2) 2.14(6) 2.824(18) 139(9) 2_566
O4W H4WA O6 0.85(2) 2.00(3) 2.831(7) 165(9) .
O4W H4WB O3W 0.85(2) 1.89(2) 2.740(10) 175(10) 2_566
O5W H5WA O5 0.85(2) 2.06(2) 2.915(6) 175(7) 2_666
O5W H5WB O2 0.85(2) 1.86(2) 2.707(6) 171(7) .
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 C1 C2 N2 3.1(8) . . . . ?
C5 C1 C2 N2 -174.8(5) . . . . ?
N1 C1 C2 C6 -179.8(5) . . . . ?
C5 C1 C2 C6 2.4(9) . . . . ?
N2 C3 C4 N1 3.4(8) . . . . ?
C7 C3 C4 N1 -172.6(5) . . . . ?
N2 C3 C4 C8 -177.6(5) . . . . ?
C7 C3 C4 C8 6.4(9) . . . . ?
N1 C1 C5 O2 -166.6(6) . . . . ?
C2 C1 C5 O2 11.3(9) . . . . ?
N1 C1 C5 O1 12.1(8) . . . . ?
C2 C1 C5 O1 -170.0(5) . . . . ?
N2 C2 C6 O3 72.8(7) . . . . ?
C1 C2 C6 O3 -104.5(7) . . . . ?
N2 C2 C6 O4 -105.7(6) . . . . ?
C1 C2 C6 O4 77.0(7) . . . . ?
N2 C3 C7 O5 87.0(7) . . . . ?
C4 C3 C7 O5 -96.7(7) . . . . ?
N2 C3 C7 O6 -88.5(6) . . . . ?
C4 C3 C7 O6 87.7(7) . . . . ?
N1 C4 C8 O8 -1.8(8) . . . . ?
C3 C4 C8 O8 179.1(5) . . . . ?
N1 C4 C8 O7 -179.6(5) . . . . ?
C3 C4 C8 O7 1.4(8) . . . . ?
N3 C9 C10 C11 -0.7(11) . . . . ?
C9 C10 C11 C12 1.3(11) . . . . ?
C10 C11 C12 C18 -1.2(11) . . . . ?
C17 C13 C14 C15 -1.0(13) . . . . ?
C13 C14 C15 C16 -0.1(13) . . . . ?
C14 C15 C16 N4 -0.1(12) . . . . ?
C14 C13 C17 N4 2.4(10) . . . . ?
C14 C13 C17 C18 -178.7(7) . . . . ?
C11 C12 C18 N3 0.5(10) . . . . ?
C11 C12 C18 C17 179.1(6) . . . . ?
N4 C17 C18 N3 2.3(8) . . . . ?
C13 C17 C18 N3 -176.6(6) . . . . ?
N4 C17 C18 C12 -176.4(6) . . . . ?
C13 C17 C18 C12 4.7(11) . . . . ?
N5 C19 C20 C21 -1.9(10) . . . . ?
C19 C20 C21 C22 1.7(11) . . . . ?
C20 C21 C22 C28 0.4(10) . . . . ?
C27 C23 C24 C25 1.2(10) . . . . ?
C23 C24 C25 C26 -2.3(10) . . . . ?
C24 C25 C26 N6 1.8(10) . . . . ?
C24 C23 C27 N6 0.6(9) . . . . ?
C24 C23 C27 C28 -177.5(6) . . . . ?
C21 C22 C28 N5 -2.6(9) . . . . ?
C21 C22 C28 C27 178.0(6) . . . . ?
N6 C27 C28 N5 -4.8(7) . . . . ?
C23 C27 C28 N5 173.4(6) . . . . ?
N6 C27 C28 C22 174.7(6) . . . . ?
C23 C27 C28 C22 -7.1(10) . . . . ?
C2 C1 N1 C4 -1.5(8) . . . . ?
C5 C1 N1 C4 176.5(5) . . . . ?
C2 C1 N1 Cu2 172.2(4) . . . . ?
C5 C1 N1 Cu2 -9.8(6) . . . . ?
C3 C4 N1 C1 -1.6(8) . . . . ?
C8 C4 N1 C1 179.3(5) . . . . ?
C3 C4 N1 Cu2 -175.0(4) . . . . ?
C8 C4 N1 Cu2 6.0(7) . . . . ?
O4 Cu2 N1 C1 -92.9(4) 2_666 . . . ?
N3 Cu2 N1 C1 91.5(4) . . . . ?
N4 Cu2 N1 C1 170.4(9) . . . . ?
O1 Cu2 N1 C1 4.4(4) . . . . ?
O4 Cu2 N1 C4 80.6(4) 2_666 . . . ?
N3 Cu2 N1 C4 -95.0(4) . . . . ?
N4 Cu2 N1 C4 -16.1(12) . . . . ?
O1 Cu2 N1 C4 177.9(5) . . . . ?
C1 C2 N2 C3 -1.3(8) . . . . ?
C6 C2 N2 C3 -178.6(5) . . . . ?
C4 C3 N2 C2 -1.9(8) . . . . ?
C7 C3 N2 C2 174.5(5) . . . . ?
C10 C9 N3 C18 0.1(10) . . . . ?
C10 C9 N3 Cu2 -177.5(5) . . . . ?
C12 C18 N3 C9 0.0(9) . . . . ?
C17 C18 N3 C9 -178.7(6) . . . . ?
C12 C18 N3 Cu2 177.8(5) . . . . ?
C17 C18 N3 Cu2 -0.9(7) . . . . ?
O4 Cu2 N3 C9 -169.2(9) 2_666 . . . ?
N4 Cu2 N3 C9 177.2(6) . . . . ?
N1 Cu2 N3 C9 -14.5(5) . . . . ?
O1 Cu2 N3 C9 60.5(5) . . . . ?
O4 Cu2 N3 C18 13.2(13) 2_666 . . . ?
N4 Cu2 N3 C18 -0.4(4) . . . . ?
N1 Cu2 N3 C18 167.9(4) . . . . ?
O1 Cu2 N3 C18 -117.1(4) . . . . ?
C15 C16 N4 C17 1.6(10) . . . . ?
C15 C16 N4 Cu2 -177.3(5) . . . . ?
C13 C17 N4 C16 -2.6(9) . . . . ?
C18 C17 N4 C16 178.4(6) . . . . ?
C13 C17 N4 Cu2 176.4(5) . . . . ?
C18 C17 N4 Cu2 -2.6(7) . . . . ?
O4 Cu2 N4 C16 3.0(5) 2_666 . . . ?
N3 Cu2 N4 C16 -179.4(6) . . . . ?
N1 Cu2 N4 C16 99.9(11) . . . . ?
O1 Cu2 N4 C16 -95.2(5) . . . . ?
O4 Cu2 N4 C17 -176.0(4) 2_666 . . . ?
N3 Cu2 N4 C17 1.6(4) . . . . ?
N1 Cu2 N4 C17 -79.1(11) . . . . ?
O1 Cu2 N4 C17 85.8(4) . . . . ?
C20 C19 N5 C28 -0.2(9) . . . . ?
C20 C19 N5 Cu1 174.1(5) . . . . ?
C22 C28 N5 C19 2.5(9) . . . . ?
C27 C28 N5 C19 -178.0(5) . . . . ?
C22 C28 N5 Cu1 -172.5(5) . . . . ?
C27 C28 N5 Cu1 7.0(6) . . . . ?
O7 Cu1 N5 C19 -97.4(6) . . . . ?
O1W Cu1 N5 C19 0.5(5) . . . . ?
N6 Cu1 N5 C19 -180.0(5) . . . . ?
O5 Cu1 N5 C19 94.2(5) 2_667 . . . ?
O7 Cu1 N5 C28 77.2(6) . . . . ?
O1W Cu1 N5 C28 175.0(4) . . . . ?
N6 Cu1 N5 C28 -5.4(4) . . . . ?
O5 Cu1 N5 C28 -91.3(4) 2_667 . . . ?
C25 C26 N6 C27 0.0(9) . . . . ?
C25 C26 N6 Cu1 176.7(5) . . . . ?
C23 C27 N6 C26 -1.2(9) . . . . ?
C28 C27 N6 C26 177.1(5) . . . . ?
C23 C27 N6 Cu1 -178.2(4) . . . . ?
C28 C27 N6 Cu1 0.1(6) . . . . ?
O7 Cu1 N6 C26 34.1(5) . . . . ?
O1W Cu1 N6 C26 -169.0(19) . . . . ?
N5 Cu1 N6 C26 -174.1(5) . . . . ?
O5 Cu1 N6 C26 -74.3(5) 2_667 . . . ?
O7 Cu1 N6 C27 -149.0(4) . . . . ?
O1W Cu1 N6 C27 8(2) . . . . ?
N5 Cu1 N6 C27 2.8(4) . . . . ?
O5 Cu1 N6 C27 102.6(4) 2_667 . . . ?
O2 C5 O1 Cu2 170.5(6) . . . . ?
C1 C5 O1 Cu2 -8.0(6) . . . . ?
O4 Cu2 O1 C5 92.3(4) 2_666 . . . ?
N3 Cu2 O1 C5 -95.5(4) . . . . ?
N4 Cu2 O1 C5 -174.4(4) . . . . ?
N1 Cu2 O1 C5 2.4(4) . . . . ?
O3 C6 O4 Cu2 -143.6(6) . . . 2_666 ?
C2 C6 O4 Cu2 34.7(10) . . . 2_666 ?
O6 C7 O5 Cu1 0.6(8) . . . 2_667 ?
C3 C7 O5 Cu1 -174.3(3) . . . 2_667 ?
O8 C8 O7 Cu1 -8.7(8) . . . . ?
C4 C8 O7 Cu1 168.8(3) . . . . ?
O1W Cu1 O7 C8 -88.9(4) . . . . ?
N6 Cu1 O7 C8 89.0(4) . . . . ?
N5 Cu1 O7 C8 9.7(7) . . . . ?
O5 Cu1 O7 C8 177.7(4) 2_667 . . . ?
