#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/35/7203563.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_7203563
loop_
_publ_author_name
'Jones, Leigh F.'
'Camm, Kenneth D.'
'Kilner, Colin A.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Novel hydrogen bond network topologies in complexes of the ditopic
 ligand 5-amino-3-(pyrid-2-yl)-1H-pyrazole
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              719
_journal_paper_doi               10.1039/b609424d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C32 H28 Cu2 N16, 0.25[H2 O]'
_chemical_formula_sum            'C32 H28.5 Cu2 N16 O0.25'
_chemical_formula_weight         768.29
_chemical_name_systematic
;
Tetrakis(5-amino-3-{pyrid-2-yl}pyrazolido)dicopper(II)
hydrate (0.5/0.25) (7.xH₂O; x = 0.25)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.892(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3753(7)
_cell_length_b                   17.1300(13)
_cell_length_c                   16.3243(12)
_cell_measurement_reflns_used    19808
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      3.72
_cell_volume                     3233.1(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '/w and /f 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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19808
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Square prism'
_exptl_crystal_F_000             1570
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0139(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6706
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0760P)²+8.9318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                5132
_reflns_number_total             6706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609424d.txt
_cod_data_source_block           c:\datasets\leeds\kc2004~1\kc2004
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H28.50 Cu2 N16 O0.25'
_cod_database_code               7203563
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 0.69465(5) 0.21161(3) 0.12683(4) 0.0414(2) Uani 1 1 d . . .
Cu2 Cu 0.99730(5) 0.22492(3) 0.27621(4) 0.0414(2) Uani 1 1 d . . .
N3 N 0.6240(4) 0.1908(2) -0.0097(3) 0.0420(9) Uani 1 1 d . . .
C4 C 0.5132(5) 0.1995(3) -0.0642(4) 0.0477(11) Uani 1 1 d . . .
H4 H 0.4574 0.2177 -0.0411 0.057 Uiso 1 1 calc R . .
C5 C 0.4789(5) 0.1830(4) -0.1522(4) 0.0546(13) Uani 1 1 d . . .
H5 H 0.4009 0.1907 -0.1896 0.066 Uiso 1 1 calc R . .
C6 C 0.5600(5) 0.1549(3) -0.1852(4) 0.0548(13) Uani 1 1 d . . .
H6 H 0.5378 0.1420 -0.2456 0.066 Uiso 1 1 calc R . .
C7 C 0.6731(5) 0.1459(3) -0.1301(3) 0.0495(12) Uani 1 1 d . . .
H7 H 0.7297 0.1274 -0.1523 0.059 Uiso 1 1 calc R . .
C8 C 0.7035(4) 0.1639(3) -0.0424(3) 0.0418(10) Uani 1 1 d . . .
C9 C 0.8200(4) 0.1607(3) 0.0215(3) 0.0409(10) Uani 1 1 d . . .
N10 N 0.8331(3) 0.1820(2) 0.1037(3) 0.0417(9) Uani 1 1 d . . .
N11 N 0.9479(4) 0.1805(2) 0.1544(3) 0.0426(9) Uani 1 1 d . . .
C12 C 1.0057(4) 0.1575(3) 0.1016(3) 0.0409(10) Uani 1 1 d . . .
C13 C 0.9276(5) 0.1445(3) 0.0169(3) 0.0461(11) Uani 1 1 d . . .
H13 H 0.9444 0.1281 -0.0330 0.055 Uiso 1 1 calc R . .
N14 N 1.1250(4) 0.1539(3) 0.1328(3) 0.0506(11) Uani 1 1 d D . .
H14A H 1.163(5) 0.145(4) 0.1880(19) 0.069(7) Uiso 1 1 d D . .
H14B H 1.154(5) 0.130(3) 0.099(3) 0.069(7) Uiso 1 1 d D . .
N15 N 1.0917(4) 0.3217(2) 0.3495(3) 0.0433(9) Uani 1 1 d . . .
C16 C 1.1962(5) 0.3202(3) 0.4111(4) 0.0493(12) Uani 1 1 d . . .
H16 H 1.2384 0.2726 0.4213 0.059 Uiso 1 1 calc R . .
C17 C 1.2475(5) 0.3854(3) 0.4619(4) 0.0513(12) Uani 1 1 d . . .
H17 H 1.3226 0.3829 0.5057 0.062 Uiso 1 1 calc R . .
C18 C 1.1835(5) 0.4537(3) 0.4452(4) 0.0524(13) Uani 1 1 d . . .
H18 H 1.2151 0.4993 0.4781 0.063 Uiso 1 1 calc R . .
C19 C 1.0746(5) 0.4564(3) 0.3815(4) 0.0468(11) Uani 1 1 d . . .
H19 H 1.0311 0.5034 0.3702 0.056 Uiso 1 1 calc R . .
C20 C 1.0292(4) 0.3887(3) 0.3337(3) 0.0427(11) Uani 1 1 d . . .
C21 C 0.9145(4) 0.3814(3) 0.2683(3) 0.0399(10) Uani 1 1 d . . .
N22 N 0.8795(4) 0.3082(2) 0.2408(3) 0.0427(9) Uani 1 1 d . . .
N23 N 0.7690(4) 0.3115(2) 0.1827(3) 0.0427(9) Uani 1 1 d . . .
C24 C 0.7348(4) 0.3866(3) 0.1725(3) 0.0443(11) Uani 1 1 d . . .
C25 C 0.8249(4) 0.4341(3) 0.2273(3) 0.0438(11) Uani 1 1 d . . .
H25 H 0.8248 0.4891 0.2347 0.053 Uiso 1 1 calc R . .
N26 N 0.6269(4) 0.4074(2) 0.1149(3) 0.0480(10) Uani 1 1 d D . .
H26A H 0.574(4) 0.373(2) 0.116(5) 0.069(7) Uiso 1 1 d D . .
H26B H 0.601(5) 0.4548(18) 0.118(4) 0.069(7) Uiso 1 1 d D . .
N27 N 0.6956(3) 0.1086(2) 0.2015(3) 0.0430(9) Uani 1 1 d . . .
C28 C 0.7759(5) 0.0524(3) 0.2288(3) 0.0466(11) Uani 1 1 d . . .
H28 H 0.8459 0.0584 0.2179 0.056 Uiso 1 1 calc R . .
C29 C 0.7614(5) -0.0138(3) 0.2719(4) 0.0494(12) Uani 1 1 d . . .
H29 H 0.8190 -0.0533 0.2885 0.059 Uiso 1 1 calc R . .
C30 C 0.6615(5) -0.0212(3) 0.2902(4) 0.0545(13) Uani 1 1 d . . .
H30 H 0.6502 -0.0655 0.3212 0.065 Uiso 1 1 calc R . .
C31 C 0.5780(5) 0.0361(3) 0.2633(4) 0.0494(12) Uani 1 1 d . . .
H31 H 0.5083 0.0313 0.2749 0.059 Uiso 1 1 calc R . .
C32 C 0.5970(4) 0.1010(3) 0.2190(3) 0.0423(10) Uani 1 1 d . . .
C33 C 0.5144(4) 0.1644(3) 0.1844(3) 0.0408(10) Uani 1 1 d . . .
N34 N 0.5462(4) 0.2215(2) 0.1409(3) 0.0416(9) Uani 1 1 d . . .
N35 N 0.4576(4) 0.2749(2) 0.1105(3) 0.0430(9) Uani 1 1 d . . .
C36 C 0.3741(4) 0.2492(3) 0.1379(3) 0.0401(10) Uani 1 1 d . . .
C37 C 0.4047(4) 0.1795(3) 0.1847(3) 0.0435(11) Uani 1 1 d . . .
H37 H 0.3608 0.1496 0.2107 0.052 Uiso 1 1 calc R . .
N38 N 0.2737(4) 0.2939(3) 0.1215(3) 0.0480(10) Uani 1 1 d D . .
H38A H 0.258(5) 0.316(3) 0.070(3) 0.069(7) Uiso 1 1 d D . .
H38B H 0.214(4) 0.266(3) 0.121(4) 0.069(7) Uiso 1 1 d D . .
N39 N 0.9419(3) 0.1706(2) 0.3774(3) 0.0406(9) Uani 1 1 d . . .
C40 C 0.8462(5) 0.1811(3) 0.3954(4) 0.0477(12) Uani 1 1 d . . .
H40 H 0.7855 0.2114 0.3560 0.057 Uiso 1 1 calc R . .
C41 C 0.8307(5) 0.1498(3) 0.4692(4) 0.0534(13) Uani 1 1 d . . .
H41 H 0.7604 0.1574 0.4791 0.064 Uiso 1 1 calc R . .
C42 C 0.9204(5) 0.1072(3) 0.5278(4) 0.0555(14) Uani 1 1 d . . .
H42 H 0.9137 0.0866 0.5798 0.067 Uiso 1 1 calc R . .
C43 C 1.0201(5) 0.0954(3) 0.5090(4) 0.0510(12) Uani 1 1 d . . .
H43 H 1.0823 0.0658 0.5479 0.061 Uiso 1 1 calc R . .
C44 C 1.0286(5) 0.1267(3) 0.4334(3) 0.0438(11) Uani 1 1 d . . .
C45 C 1.1305(4) 0.1186(3) 0.4087(3) 0.0426(11) Uani 1 1 d . . .
N46 N 1.1264(4) 0.1535(2) 0.3340(3) 0.0423(9) Uani 1 1 d . . .
N47 N 1.2327(4) 0.1475(2) 0.3252(3) 0.0456(9) Uani 1 1 d . . .
C48 C 1.2993(4) 0.1070(3) 0.3949(3) 0.0441(11) Uani 1 1 d . . .
C49 C 1.2390(4) 0.0869(3) 0.4498(3) 0.0443(11) Uani 1 1 d . . .
H49 H 1.2664 0.0581 0.5030 0.053 Uiso 1 1 calc R . .
N50 N 1.4148(4) 0.0889(3) 0.4035(3) 0.0509(10) Uani 1 1 d D . .
H50A H 1.439(5) 0.120(3) 0.369(3) 0.069(7) Uiso 1 1 d D . .
H50B H 1.448(5) 0.107(3) 0.458(2) 0.069(7) Uiso 1 1 d D . .
O51A O 0.5000 0.5000 0.5000 0.073(7) Uiso 0.25 2 d SP A 1
O51B O 0.457(2) 0.5003(14) 0.5484(17) 0.041(5) Uiso 0.13 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 0.0033 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'
Cu Cu 0.3201 1.2651 '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'
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
N34 Cu1 N10 169.05(16) . . ?
N34 Cu1 N23 99.90(16) . . ?
N10 Cu1 N23 91.02(16) . . ?
N34 Cu1 N3 94.96(17) . . ?
N10 Cu1 N3 79.27(17) . . ?
N23 Cu1 N3 125.07(16) . . ?
N34 Cu1 N27 79.50(15) . . ?
N10 Cu1 N27 93.96(16) . . ?
N23 Cu1 N27 122.44(17) . . ?
N3 Cu1 N27 112.16(16) . . ?
N46 Cu2 N22 168.43(17) . . ?
N46 Cu2 N11 98.47(17) . . ?
N22 Cu2 N11 92.96(17) . . ?
N46 Cu2 N15 91.46(16) . . ?
N22 Cu2 N15 78.59(17) . . ?
N11 Cu2 N15 139.63(16) . . ?
N46 Cu2 N39 78.16(15) . . ?
N22 Cu2 N39 97.47(15) . . ?
N11 Cu2 N39 120.95(15) . . ?
N15 Cu2 N39 99.36(15) . . ?
C4 N3 C8 119.1(4) . . ?
C4 N3 Cu1 128.1(3) . . ?
C8 N3 Cu1 112.8(3) . . ?
N3 C4 C5 121.9(5) . . ?
N3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 119.4(5) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
N3 C8 C7 121.1(5) . . ?
N3 C8 C9 113.8(4) . . ?
C7 C8 C9 125.0(4) . . ?
N10 C9 C13 109.4(5) . . ?
N10 C9 C8 116.4(4) . . ?
C13 C9 C8 134.1(5) . . ?
C9 N10 N11 109.1(4) . . ?
C9 N10 Cu1 117.6(3) . . ?
N11 N10 Cu1 133.2(3) . . ?
C12 N11 N10 106.9(4) . . ?
C12 N11 Cu2 133.9(3) . . ?
N10 N11 Cu2 118.4(3) . . ?
N11 C12 N14 121.0(5) . . ?
N11 C12 C13 109.9(4) . . ?
N14 C12 C13 129.0(4) . . ?
C9 C13 C12 104.6(4) . . ?
C9 C13 H13 127.7 . . ?
C12 C13 H13 127.7 . . ?
C12 N14 H14A 120(4) . . ?
C12 N14 H14B 115(4) . . ?
H14A N14 H14B 113(3) . . ?
C16 N15 C20 119.8(4) . . ?
C16 N15 Cu2 127.0(3) . . ?
C20 N15 Cu2 112.9(3) . . ?
N15 C16 C17 123.2(5) . . ?
N15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C18 C17 C16 116.8(5) . . ?
C18 C17 H17 121.6 . . ?
C16 C17 H17 121.6 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 118.9(5) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
N15 C20 C19 120.4(5) . . ?
N15 C20 C21 114.2(4) . . ?
C19 C20 C21 125.3(4) . . ?
N22 C21 C25 109.6(4) . . ?
N22 C21 C20 116.1(4) . . ?
C25 C21 C20 134.3(4) . . ?
C21 N22 N23 108.4(4) . . ?
C21 N22 Cu2 117.3(3) . . ?
N23 N22 Cu2 133.6(3) . . ?
C24 N23 N22 108.7(4) . . ?
C24 N23 Cu1 133.4(4) . . ?
N22 N23 Cu1 117.8(3) . . ?
N23 C24 N26 121.2(5) . . ?
N23 C24 C25 109.3(5) . . ?
N26 C24 C25 129.5(4) . . ?
C21 C25 C24 104.0(4) . . ?
C21 C25 H25 128.0 . . ?
C24 C25 H25 128.0 . . ?
C24 N26 H26A 111(4) . . ?
C24 N26 H26B 119(4) . . ?
H26A N26 H26B 109(3) . . ?
C28 N27 C32 118.5(4) . . ?
C28 N27 Cu1 129.3(3) . . ?
C32 N27 Cu1 112.1(3) . . ?
N27 C28 C29 122.9(5) . . ?
N27 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C30 C29 C28 118.5(5) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C31 C30 C29 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 119.2(5) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
N27 C32 C31 121.2(4) . . ?
N27 C32 C33 113.9(4) . . ?
C31 C32 C33 124.8(4) . . ?
N34 C33 C37 109.7(4) . . ?
N34 C33 C32 116.7(4) . . ?
C37 C33 C32 133.6(4) . . ?
C33 N34 N35 109.1(4) . . ?
C33 N34 Cu1 117.8(3) . . ?
N35 N34 Cu1 133.0(3) . . ?
C36 N35 N34 105.8(4) . . ?
N35 C36 C37 111.9(4) . . ?
N35 C36 N38 119.6(4) . . ?
C37 C36 N38 128.4(4) . . ?
C33 C37 C36 103.5(4) . . ?
C33 C37 H37 128.3 . . ?
C36 C37 H37 128.3 . . ?
C36 N38 H38A 107(4) . . ?
C36 N38 H38B 113(4) . . ?
H38A N38 H38B 109(3) . . ?
C40 N39 C44 118.5(4) . . ?
C40 N39 Cu2 130.3(3) . . ?
C44 N39 Cu2 110.8(3) . . ?
N39 C40 C41 123.1(5) . . ?
N39 C40 H40 118.4 . . ?
C41 C40 H40 118.4 . . ?
C42 C41 C40 118.5(5) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C41 C42 C43 118.7(5) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
N39 C44 C43 121.5(5) . . ?
N39 C44 C45 114.7(4) . . ?
C43 C44 C45 123.8(5) . . ?
N46 C45 C49 109.4(4) . . ?
N46 C45 C44 116.9(4) . . ?
C49 C45 C44 133.5(5) . . ?
C45 N46 N47 109.4(4) . . ?
C45 N46 Cu2 118.3(3) . . ?
N47 N46 Cu2 129.8(3) . . ?
C48 N47 N46 105.8(4) . . ?
N47 C48 C49 111.4(4) . . ?
N47 C48 N50 119.4(5) . . ?
C49 C48 N50 129.1(5) . . ?
C45 C49 C48 103.9(4) . . ?
C45 C49 H49 128.1 . . ?
C48 C49 H49 128.1 . . ?
C48 N50 H50A 111(4) . . ?
C48 N50 H50B 97(4) . . ?
H50A N50 H50B 106(3) . . ?
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 N34 1.938(4) . ?
Cu1 N10 1.948(4) . ?
Cu1 N23 2.002(4) . ?
Cu1 N3 2.113(4) . ?
Cu1 N27 2.141(4) . ?
Cu1 Cu2 3.6759(9) . ?
Cu2 N46 1.965(4) . ?
Cu2 N22 1.973(4) . ?
Cu2 N11 2.010(4) . ?
Cu2 N15 2.133(4) . ?
Cu2 N39 2.208(4) . ?
N3 C4 1.351(7) . ?
N3 C8 1.357(6) . ?
C4 C5 1.374(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.448(7) . ?
C9 N10 1.344(6) . ?
C9 C13 1.390(7) . ?
N10 N11 1.366(6) . ?
N11 C12 1.359(6) . ?
C12 N14 1.381(7) . ?
C12 C13 1.394(7) . ?
C13 H13 0.9500 . ?
N14 H14A 0.87(3) . ?
N14 H14B 0.87(3) . ?
N15 C16 1.326(7) . ?
N15 C20 1.357(6) . ?
C16 C17 1.401(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.446(7) . ?
C21 N22 1.351(6) . ?
C21 C25 1.400(7) . ?
N22 N23 1.360(6) . ?
N23 C24 1.345(6) . ?
C24 N26 1.378(7) . ?
C24 C25 1.413(7) . ?
C25 H25 0.9500 . ?
N26 H26A 0.88(3) . ?
N26 H26B 0.88(3) . ?
N27 C28 1.341(6) . ?
N27 C32 1.355(6) . ?
C28 C29 1.379(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.459(7) . ?
C33 N34 1.347(6) . ?
C33 C37 1.384(7) . ?
N34 N35 1.377(5) . ?
N35 C36 1.339(6) . ?
C36 C37 1.395(7) . ?
C36 N38 1.402(6) . ?
C37 H37 0.9500 . ?
N38 H38A 0.88(3) . ?
N38 H38B 0.88(3) . ?
N39 C40 1.330(6) . ?
N39 C44 1.361(6) . ?
C40 C41 1.393(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.462(7) . ?
C45 N46 1.343(6) . ?
C45 C49 1.381(7) . ?
N46 N47 1.377(6) . ?
N47 C48 1.336(7) . ?
C48 C49 1.398(7) . ?
C48 N50 1.420(6) . ?
C49 H49 0.9500 . ?
N50 H50A 0.90(3) . ?
N50 H50B 0.89(3) . ?
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
N14 H14A N47 0.87(3) 2.09(3) 2.944(7) 167(5) .
N26 H26A N35 0.88(3) 2.20(3) 3.073(6) 171(5) .
N26 H26B N50 0.88(3) 2.32(3) 3.148(6) 157(5) 2_755
N38 H38B N14 0.88(3) 2.26(4) 3.069(6) 154(6) 1_455
