#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:46:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179935 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/30/7023048.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_7023048
loop_
_publ_author_name
'Amo-Ochoa, Pilar'
'Castillo, Oscar'
'Zamora, Félix'
_publ_section_title
;
 Cu(I), Co(II) and Fe(II) coordination polymers with pyrazine and benzoate
 as ligands. Spin crossover, spin canting and metamagnetism phenomena.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13453
_journal_page_last               13460
_journal_paper_doi               10.1039/c3dt50596k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'2(C16 H16 Cu2 N8), 3(C7 H6 O2), 4(Cl1 O4), H2 O'
_chemical_formula_sum            'C53 H52 Cl4 Cu4 N16 O23'
_chemical_formula_weight         1677.08
_chemical_name_systematic
;
Poly[[tetrakis(mu-pyrazine-KN:KN')dicopper(I)]
diperchlorate-benzoic acid-water (1/1/1)]
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.301(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.837(3)
_cell_length_b                   18.131(4)
_cell_length_c                   17.561(5)
_cell_measurement_reflns_used    17241
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.43
_cell_measurement_theta_min      3.56
_cell_volume                     3343.6(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altamore et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17241
_diffrn_reflns_theta_full        69.43
_diffrn_reflns_theta_max         69.43
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6026
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0712P)²+3.9932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                4725
_reflns_number_total             6026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50596k.txt
_cod_data_source_block           compound-2
_cod_original_cell_volume        3343.4(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7023048
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_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 0.95558(5) 0.14045(3) 0.62506(3) 0.02621(15) Uani 1 1 d . . .
Cu2 Cu 0.55272(5) 0.13269(3) 0.86997(3) 0.02525(15) Uani 1 1 d . . .
N1 N 0.8457(3) 0.11399(16) 0.70282(16) 0.0254(6) Uani 1 1 d . . .
N2 N 0.6782(3) 0.11334(16) 0.80299(16) 0.0243(6) Uani 1 1 d . . .
C1 C 0.7223(4) 0.0964(2) 0.6775(2) 0.0314(8) Uani 1 1 d . . .
H1 H 0.6901 0.0837 0.6238 0.038 Uiso 1 1 calc R . .
C2 C 0.6397(3) 0.0961(2) 0.7261(2) 0.0303(8) Uani 1 1 d . . .
H2 H 0.5530 0.0832 0.7047 0.036 Uiso 1 1 calc R . .
C3 C 0.8035(3) 0.12852(19) 0.8291(2) 0.0252(7) Uani 1 1 d . . .
H3 H 0.8366 0.1391 0.8833 0.030 Uiso 1 1 calc R . .
C4 C 0.8856(3) 0.12924(19) 0.7801(2) 0.0263(7) Uani 1 1 d . . .
H4 H 0.9728 0.1408 0.8016 0.032 Uiso 1 1 calc R . .
N3 N 1.1339(3) 0.15082(16) 0.69451(16) 0.0245(6) Uani 1 1 d . . .
N4 N 1.3777(3) 0.14672(16) 0.79713(16) 0.0234(6) Uani 1 1 d . . .
C5 C 1.1783(3) 0.0905(2) 0.7366(2) 0.0297(8) Uani 1 1 d . . .
H5 H 1.1258 0.0479 0.7313 0.036 Uiso 1 1 calc R . .
C6 C 1.2978(3) 0.0884(2) 0.7875(2) 0.0296(8) Uani 1 1 d . . .
H6 H 1.3246 0.0446 0.8167 0.036 Uiso 1 1 calc R . .
C7 C 1.3335(4) 0.2062(2) 0.7542(2) 0.0300(8) Uani 1 1 d . . .
H7 H 1.3866 0.2484 0.7581 0.036 Uiso 1 1 calc R . .
C8 C 1.2122(4) 0.2084(2) 0.7038(2) 0.0306(8) Uani 1 1 d . . .
H8 H 1.1845 0.2523 0.6753 0.037 Uiso 1 1 calc R . .
N5 N 0.9823(3) 0.05348(16) 0.55336(17) 0.0264(6) Uani 1 1 d . . .
C9 C 1.0742(6) 0.0571(3) 0.5175(4) 0.076(2) Uani 1 1 d . . .
H9 H 1.1319 0.0974 0.5286 0.091 Uiso 1 1 calc R . .
C10 C 0.9094(5) -0.0044(3) 0.5362(4) 0.0649(17) Uani 1 1 d . . .
H10 H 0.8422 -0.0107 0.5616 0.078 Uiso 1 1 calc R . .
N6 N 0.8384(3) 0.20841(16) 0.55122(16) 0.0242(6) Uani 1 1 d . . .
N7 N 0.6546(3) 0.29429(16) 0.44902(16) 0.0246(6) Uani 1 1 d . . .
C11 C 0.7847(4) 0.2672(2) 0.5761(2) 0.0379(9) Uani 1 1 d . . .
H11 H 0.8090 0.2799 0.6302 0.045 Uiso 1 1 calc R . .
C12 C 0.6948(4) 0.3100(2) 0.5254(2) 0.0359(9) Uani 1 1 d . . .
H12 H 0.6607 0.3518 0.5456 0.043 Uiso 1 1 calc R . .
C13 C 0.7073(4) 0.2346(2) 0.4248(2) 0.0309(8) Uani 1 1 d . . .
H13 H 0.6814 0.2209 0.3710 0.037 Uiso 1 1 calc R . .
C14 C 0.7978(4) 0.1926(2) 0.4750(2) 0.0283(7) Uani 1 1 d . . .
H14 H 0.8324 0.1510 0.4547 0.034 Uiso 1 1 calc R . .
N8 N 0.5189(3) 0.05018(16) 0.94356(16) 0.0235(6) Uani 1 1 d . . .
C15 C 0.5909(3) -0.01072(19) 0.96112(19) 0.0239(7) Uani 1 1 d . . .
H15 H 0.6558 -0.0199 0.9346 0.029 Uiso 1 1 calc R . .
C16 C 0.5721(3) -0.06050(19) 1.0174(2) 0.0255(7) Uani 1 1 d . . .
H16 H 0.6250 -0.1029 1.0286 0.031 Uiso 1 1 calc R . .
C17 C 0.0876(4) 0.0713(2) 0.1846(2) 0.0310(8) Uani 1 1 d . . .
C18 C -0.0015(4) 0.0980(2) 0.2235(3) 0.0383(9) Uani 1 1 d . . .
H18 H -0.0901 0.0935 0.1999 0.046 Uiso 1 1 calc R . .
C19 C 0.0401(4) 0.1314(3) 0.2969(3) 0.0483(11) Uani 1 1 d . . .
H19 H -0.0201 0.1503 0.3231 0.058 Uiso 1 1 calc R . .
C20 C 0.1694(4) 0.1371(3) 0.3316(3) 0.0478(11) Uani 1 1 d . . .
H20 H 0.1976 0.1599 0.3816 0.057 Uiso 1 1 calc R . .
C21 C 0.2577(4) 0.1096(2) 0.2936(3) 0.0393(9) Uani 1 1 d . . .
H21 H 0.3460 0.1129 0.3183 0.047 Uiso 1 1 calc R . .
C22 C 0.2183(4) 0.0771(2) 0.2196(2) 0.0320(8) Uani 1 1 d . . .
H22 H 0.2790 0.0591 0.1934 0.038 Uiso 1 1 calc R . .
C23 C 0.0487(3) 0.0372(2) 0.1054(2) 0.0296(8) Uani 1 1 d . . .
O1 O -0.0760(2) 0.03599(17) 0.07510(16) 0.0381(6) Uani 1 1 d . . .
H1A H -0.0913 0.0225 0.0279 0.057 Uiso 1 1 calc R . .
O2 O 0.1252(2) 0.01107(15) 0.07153(15) 0.0322(6) Uani 1 1 d . . .
C24 C 0.498(6) -0.0114(14) 0.4938(16) 0.050(6) Uani 0.50 1 d PD A -1
C25 C 0.5245(9) 0.0547(6) 0.4611(5) 0.043(2) Uani 0.50 1 d PD A -1
H25 H 0.5774 0.0564 0.4254 0.052 Uiso 0.50 1 calc PR A -1
C26 C 0.4703(14) 0.1183(9) 0.4831(10) 0.072(6) Uani 0.50 1 d PD A -1
H26 H 0.4813 0.1637 0.4585 0.087 Uiso 0.50 1 calc PR A -1
C27 C 0.4005(11) 0.1177(7) 0.5400(6) 0.051(2) Uani 0.50 1 d PD A -1
H27 H 0.3658 0.1623 0.5539 0.061 Uiso 0.50 1 calc PR A -1
C28 C 0.381(2) 0.0525(7) 0.5764(12) 0.057(5) Uani 0.50 1 d PD A -1
H28 H 0.3359 0.0520 0.6163 0.068 Uiso 0.50 1 calc PR A -1
C29 C 0.4307(8) -0.0130(6) 0.5528(5) 0.0388(19) Uani 0.50 1 d PD A -1
H29 H 0.4186 -0.0585 0.5768 0.047 Uiso 0.50 1 calc PR A -1
C030 C 0.5515(9) -0.0796(8) 0.4670(5) 0.047(2) Uani 0.50 1 d P A -1
O3 O 0.5040(8) -0.1415(7) 0.4936(7) 0.057(3) Uani 0.50 1 d P A -1
H3A H 0.5311 -0.1790 0.4749 0.086 Uiso 0.50 1 calc PR A -1
O4 O 0.6206(15) -0.0839(8) 0.4222(9) 0.060(3) Uani 0.50 1 d P A -1
O5 O 0.4591(6) 0.2380(4) 0.0814(4) 0.0533(17) Uani 0.50 1 d P . .
H5A H 0.5020 0.2196 0.1241 0.080 Uiso 0.50 1 d P . .
H5B H 0.3811 0.2272 0.0703 0.080 Uiso 0.50 1 d P . .
Cl1 Cl 0.62680(9) 0.10725(6) 0.24067(5) 0.0393(2) Uani 1 1 d . . .
O6 O 0.5787(3) 0.1798(2) 0.23890(19) 0.0591(7) Uani 1 1 d . . .
O7 O 0.5257(3) 0.0542(3) 0.2438(2) 0.0760(13) Uani 1 1 d . . .
O8 O 0.6670(3) 0.09147(15) 0.17085(15) 0.0361(6) Uani 1 1 d . . .
O9 O 0.7290(3) 0.0950(2) 0.30862(19) 0.0591(7) Uani 1 1 d . . .
Cl2 Cl 0.12631(9) 0.19990(5) 0.98286(5) 0.0347(2) Uani 1 1 d . . .
O10 O 0.2270(4) 0.1748(2) 1.0507(2) 0.0493(10) Uani 0.775(3) 1 d P B 1
O11 O 0.0103(4) 0.1639(2) 0.9894(3) 0.0527(11) Uani 0.775(3) 1 d P B 1
O12 O 0.1607(5) 0.1809(3) 0.9133(3) 0.0554(12) Uani 0.775(3) 1 d P B 1
O13 O 0.1128(4) 0.2781(2) 0.9897(3) 0.0497(11) Uani 0.775(3) 1 d P B 1
O14 O 0.0281(12) 0.2500(7) 0.9306(7) 0.037(3) Uani 0.225(3) 1 d P B 2
O15 O 0.1289(18) 0.1343(10) 0.9349(8) 0.057(5) Uani 0.225(3) 1 d P B 2
O16 O 0.0899(19) 0.1842(11) 1.0493(11) 0.075(4) Uani 0.225(3) 1 d P B 2
O17 O 0.2373(19) 0.2396(10) 0.9938(10) 0.075(4) Uani 0.225(3) 1 d P 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N6 Cu1 N3 133.83(12) . .
N6 Cu1 N1 101.13(12) . .
N3 Cu1 N1 104.05(12) . .
N6 Cu1 N5 103.61(12) . .
N3 Cu1 N5 100.38(12) . .
N1 Cu1 N5 114.24(12) . .
N4 Cu2 N7 127.94(12) 1_455 4_566
N4 Cu2 N2 108.16(12) 1_455 .
N7 Cu2 N2 100.31(12) 4_566 .
N4 Cu2 N8 101.70(12) 1_455 .
N7 Cu2 N8 101.21(11) 4_566 .
N2 Cu2 N8 118.88(12) . .
C1 N1 C4 115.4(3) . .
C1 N1 Cu1 121.6(2) . .
C4 N1 Cu1 121.4(2) . .
C2 N2 C3 115.1(3) . .
C2 N2 Cu2 122.2(2) . .
C3 N2 Cu2 121.9(2) . .
N1 C1 C2 122.9(3) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
N2 C2 C1 122.0(3) . .
N2 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
N2 C3 C4 122.6(3) . .
N2 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
N1 C4 C3 122.0(3) . .
N1 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C8 N3 C5 116.2(3) . .
C8 N3 Cu1 129.3(2) . .
C5 N3 Cu1 114.5(2) . .
C7 N4 C6 115.6(3) . .
C7 N4 Cu2 127.4(2) . 1_655
C6 N4 Cu2 116.9(2) . 1_655
N3 C5 C6 122.1(3) . .
N3 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
N4 C6 C5 121.9(3) . .
N4 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
N4 C7 C8 122.2(3) . .
N4 C7 H7 118.9 . .
C8 C7 H7 118.9 . .
N3 C8 C7 122.0(3) . .
N3 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
C10 N5 C9 114.9(4) . .
C10 N5 Cu1 125.6(3) . .
C9 N5 Cu1 119.4(3) . .
N5 C9 C10 122.4(4) . 3_756
N5 C9 H9 118.8 . .
C10 C9 H9 118.8 3_756 .
N5 C10 C9 122.7(4) . 3_756
N5 C10 H10 118.6 . .
C9 C10 H10 118.6 3_756 .
C14 N6 C11 115.9(3) . .
C14 N6 Cu1 121.2(2) . .
C11 N6 Cu1 122.5(2) . .
C12 N7 C13 115.6(3) . .
C12 N7 Cu2 122.3(2) . 4_565
C13 N7 Cu2 120.7(2) . 4_565
N6 C11 C12 122.0(3) . .
N6 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
N7 C12 C11 122.0(3) . .
N7 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
N7 C13 C14 122.4(3) . .
N7 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
N6 C14 C13 122.1(3) . .
N6 C14 H14 119.0 . .
C13 C14 H14 119.0 . .
C15 N8 C16 117.0(3) . 3_657
C15 N8 Cu2 123.8(2) . .
C16 N8 Cu2 118.9(2) 3_657 .
N8 C15 C16 121.2(3) . .
N8 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
N8 C16 C15 121.7(3) 3_657 .
N8 C16 H16 119.1 3_657 .
C15 C16 H16 119.1 . .
C18 C17 C22 120.3(4) . .
C18 C17 C23 122.0(4) . .
C22 C17 C23 117.7(3) . .
C19 C18 C17 119.8(4) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C20 C19 C18 119.9(4) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C21 C20 C19 120.3(4) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 120.7(4) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C21 C22 C17 119.0(4) . .
C21 C22 H22 120.5 . .
C17 C22 H22 120.5 . .
O2 C23 O1 123.0(4) . .
O2 C23 C17 122.9(3) . .
O1 C23 C17 114.1(3) . .
C23 O1 H1A 109.5 . .
C25 C24 C29 121(3) . .
C25 C24 C030 117(3) . .
C29 C24 C030 122.0(12) . .
C24 C25 C26 117(2) . .
C24 C25 H25 121.4 . .
C26 C25 H25 121.4 . .
C25 C26 C27 122.1(16) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C28 C27 C26 120.6(15) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C29 118.2(15) . .
C27 C28 H28 120.9 . .
C29 C28 H28 120.9 . .
C24 C29 C28 120.3(16) . .
C24 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
O4 C030 O3 120.9(15) . .
O4 C030 C24 127.6(17) . .
O3 C030 C24 111.2(15) . .
H5A O5 H5B 114.4 . .
O6 Cl1 O8 110.9(2) . .
O6 Cl1 O9 111.6(2) . .
O8 Cl1 O9 110.4(2) . .
O6 Cl1 O7 109.6(3) . .
O8 Cl1 O7 106.8(2) . .
O9 Cl1 O7 107.3(2) . .
O16 Cl2 O17 115.0(11) . .
O12 Cl2 O13 111.7(3) . .
O12 Cl2 O11 112.4(3) . .
O13 Cl2 O11 109.3(3) . .
O16 Cl2 O15 112.1(12) . .
O17 Cl2 O15 111.4(12) . .
O12 Cl2 O10 109.0(3) . .
O13 Cl2 O10 107.9(3) . .
O11 Cl2 O10 106.3(2) . .
O16 Cl2 O14 109.7(10) . .
O17 Cl2 O14 103.3(9) . .
O15 Cl2 O14 104.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 2.000(3) .
Cu1 N3 2.023(3) .
Cu1 N1 2.078(3) .
Cu1 N5 2.082(3) .
Cu2 N4 2.024(3) 1_455
Cu2 N7 2.035(3) 4_566
Cu2 N2 2.036(3) .
Cu2 N8 2.068(3) .
N1 C1 1.339(5) .
N1 C4 1.348(4) .
N2 C2 1.348(5) .
N2 C3 1.350(5) .
C1 C2 1.381(5) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C4 1.382(5) .
C3 H3 0.9500 .
C4 H4 0.9500 .
N3 C8 1.329(5) .
N3 C5 1.340(5) .
N4 C7 1.335(5) .
N4 C6 1.351(5) .
N4 Cu2 2.024(3) 1_655
C5 C6 1.381(5) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.391(5) .
C7 H7 0.9500 .
C8 H8 0.9500 .
N5 C10 1.303(6) .
N5 C9 1.305(6) .
C9 C10 1.385(6) 3_756
C9 H9 0.9500 .
C10 C9 1.385(6) 3_756
C10 H10 0.9500 .
N6 C14 1.333(4) .
N6 C11 1.338(5) .
N7 C12 1.335(5) .
N7 C13 1.341(5) .
N7 Cu2 2.035(3) 4_565
C11 C12 1.384(5) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.376(5) .
C13 H13 0.9500 .
C14 H14 0.9500 .
N8 C15 1.343(5) .
N8 C16 1.346(5) 3_657
C15 C16 1.390(5) .
C15 H15 0.9500 .
C16 N8 1.346(5) 3_657
C16 H16 0.9500 .
C17 C18 1.400(5) .
C17 C22 1.401(5) .
C17 C23 1.486(6) .
C18 C19 1.395(6) .
C18 H18 0.9500 .
C19 C20 1.387(7) .
C19 H19 0.9500 .
C20 C21 1.387(6) .
C20 H20 0.9500 .
C21 C22 1.394(6) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 O2 1.228(5) .
C23 O1 1.324(5) .
O1 H1A 0.8400 .
C24 C25 1.390(10) .
C24 C29 1.41(5) .
C24 C030 1.49(5) .
C25 C26 1.391(10) .
C25 H25 0.9500 .
C26 C27 1.395(10) .
C26 H26 0.9500 .
C27 C28 1.383(10) .
C27 H27 0.9500 .
C28 C29 1.406(10) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C030 O4 1.215(16) .
C030 O3 1.365(16) .
O3 H3A 0.8400 .
O5 H5A 0.8470 .
O5 H5B 0.8426 .
Cl1 O6 1.412(4) .
Cl1 O8 1.428(3) .
Cl1 O9 1.430(3) .
Cl1 O7 1.469(4) .
Cl2 O16 1.351(18) .
Cl2 O17 1.374(18) .
Cl2 O12 1.405(4) .
Cl2 O13 1.433(4) .
Cl2 O11 1.447(4) .
Cl2 O15 1.461(15) .
Cl2 O10 1.475(4) .
Cl2 O14 1.522(12) .
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
O1 H1A O2 0.84 1.80 2.639(4) 177.2 3
O3 H3A O5 0.84 1.82 2.633(14) 163.1 2_645
O5 H5A O6 0.85 2.11 2.945(7) 169.0 .
O5 H5B O10 0.84 1.88 2.695(8) 163.0 1_554
O5 H5B O17 0.84 1.80 2.51(2) 141.0 1_554
