#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:58:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180366 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/35/7203561.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_7203561
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         'C16 H16 Cu N9 O3, N O3, 0.13[H 2 O]'
_chemical_formula_sum            'C16 H16.26 Cu N10 O6.13'
_chemical_formula_weight         510.27
_chemical_name_common
;
Nitrato-bis(5-amino-3-(pyrid-2-yl)pyrazole)copper(ii) nitrate
hydrate (0.5/0.13) (5.xH!2$O; x = 0.13)
;
_chemical_name_systematic
;
Nitrato-bis[5-amino-3-(pyrid-2-yl)pyrazole]copper(II) nitrate
hydrate (0.5/0.13) (5.xH₂O; x = 0.13)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.3848(2)
_cell_length_b                   16.2140(2)
_cell_length_c                   34.3029(5)
_cell_measurement_reflns_used    63428
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.51
_cell_volume                     8000.64(19)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method       'ω and φ 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  0.1130
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            63428
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.693
_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            Turquoise
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4165
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         9162
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0576
_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)+(0.0821P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                4655
_reflns_number_total             9162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609424d.txt
_cod_data_source_block           c:\datasets\leeds\lfj51f\lfj51f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               7203561
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
Cu1A Cu 0.75197(4) 0.49650(4) 0.183905(15) 0.05576(19) Uani 1 1 d . . .
N2A N 0.7045(3) 0.3813(2) 0.16679(11) 0.0534(9) Uani 1 1 d . A .
C3A C 0.6904(3) 0.3526(3) 0.13075(14) 0.0613(12) Uani 1 1 d . . .
H3A H 0.7041 0.3872 0.1092 0.074 Uiso 1 1 calc R A .
C4A C 0.6567(3) 0.2746(3) 0.12387(15) 0.0678(14) Uani 1 1 d . A .
H4A H 0.6466 0.2565 0.0979 0.081 Uiso 1 1 calc R . .
C5A C 0.6378(3) 0.2234(3) 0.15431(16) 0.0656(13) Uani 1 1 d . . .
H5A H 0.6143 0.1695 0.1498 0.079 Uiso 1 1 calc R A .
C6A C 0.6534(3) 0.2512(3) 0.19174(15) 0.0601(13) Uani 1 1 d . A .
H6A H 0.6427 0.2162 0.2135 0.072 Uiso 1 1 calc R . .
C7A C 0.6847(3) 0.3300(3) 0.19690(14) 0.0523(11) Uani 1 1 d . . .
C8A C 0.6952(3) 0.3688(3) 0.23462(14) 0.0553(12) Uani 1 1 d . A .
N9A N 0.7203(3) 0.4478(2) 0.23507(10) 0.0570(10) Uani 1 1 d . A .
N10A N 0.7247(3) 0.4707(3) 0.27331(12) 0.0606(10) Uani 1 1 d D . .
H10A H 0.743(3) 0.5204(12) 0.2752(13) 0.057(4) Uiso 1 1 d D . .
C11A C 0.7020(3) 0.4042(4) 0.29613(15) 0.0646(13) Uani 1 1 d . A .
C12A C 0.6829(3) 0.3393(3) 0.27210(14) 0.0621(13) Uani 1 1 d . . .
H12A H 0.6650 0.2852 0.2796 0.074 Uiso 1 1 calc R A .
N13A N 0.6971(3) 0.4118(4) 0.33589(12) 0.0802(14) Uani 1 1 d D . .
H13A H 0.724(3) 0.4530(13) 0.3454(11) 0.057(4) Uiso 1 1 d D . .
H13B H 0.712(3) 0.3684(12) 0.3475(11) 0.057(4) Uiso 1 1 d D . .
N14A N 0.6477(2) 0.5895(2) 0.18155(10) 0.0506(9) Uani 1 1 d . A .
C15A C 0.5878(3) 0.6131(3) 0.20922(13) 0.0558(12) Uani 1 1 d . . .
H15A H 0.5865 0.5835 0.2331 0.067 Uiso 1 1 calc R A .
C16A C 0.5274(3) 0.6788(3) 0.20442(15) 0.0700(14) Uani 1 1 d . A .
H16A H 0.4839 0.6922 0.2242 0.084 Uiso 1 1 calc R . .
C17A C 0.5311(4) 0.7247(4) 0.17072(14) 0.0746(15) Uani 1 1 d . . .
H17A H 0.4933 0.7723 0.1677 0.090 Uiso 1 1 calc R A .
C18A C 0.5904(3) 0.7005(3) 0.14152(13) 0.0586(12) Uani 1 1 d . A .
H18A H 0.5925 0.7298 0.1176 0.070 Uiso 1 1 calc R . .
C19A C 0.6466(3) 0.6331(3) 0.14752(12) 0.0490(11) Uani 1 1 d . . .
C20A C 0.7137(3) 0.6019(3) 0.11891(12) 0.0456(10) Uani 1 1 d . A .
N21A N 0.7700(2) 0.5413(2) 0.13052(11) 0.0554(9) Uani 1 1 d . A .
N22A N 0.8308(3) 0.5288(2) 0.10070(11) 0.0575(10) Uani 1 1 d D . .
H22A H 0.872(2) 0.4928(19) 0.1019(12) 0.057(4) Uiso 1 1 d D . .
C23A C 0.8135(3) 0.5807(3) 0.07088(12) 0.0479(11) Uani 1 1 d . A .
C24A C 0.7379(3) 0.6281(3) 0.08170(12) 0.0472(10) Uani 1 1 d . . .
H24A H 0.7085 0.6699 0.0667 0.057 Uiso 1 1 calc R A .
N25A N 0.8690(3) 0.5838(2) 0.03885(11) 0.0584(10) Uani 1 1 d D . .
H25A H 0.896(3) 0.5389(15) 0.0346(10) 0.057(4) Uiso 1 1 d D . .
H25B H 0.844(3) 0.602(2) 0.0187(7) 0.057(4) Uiso 1 1 d D . .
N26A N 0.9375(3) 0.5149(4) 0.19837(13) 0.0738(13) Uani 1 1 d . . .
O27A O 0.8693(3) 0.5572(3) 0.20740(11) 0.1036(14) Uani 1 1 d . A .
O28A O 0.9230(3) 0.4513(3) 0.17973(17) 0.1261(18) Uani 1 1 d . A .
O29A O 1.0166(3) 0.5374(3) 0.20692(10) 0.1035(14) Uani 1 1 d . A .
N30A N 0.9358(18) 0.3364(12) 0.0309(5) 0.040(6) Uiso 0.26 1 d PD A 1
O31A O 0.9432(12) 0.3257(11) 0.0672(4) 0.082(5) Uiso 0.26 1 d PD A 1
O32A O 0.935(2) 0.4096(12) 0.0183(8) 0.057(8) Uiso 0.26 1 d PD A 1
O33A O 0.9077(16) 0.2786(12) 0.0103(6) 0.077(8) Uiso 0.26 1 d PD A 1
O34A O 1.0066(9) 0.4451(7) 0.1170(3) 0.071(3) Uiso 0.26 1 d P B 1
N30C N 0.9313(5) 0.3646(4) 0.03601(19) 0.0512(19) Uani 0.74 1 d PD C 2
O31C O 0.9215(4) 0.3701(3) 0.07178(14) 0.0736(15) Uani 0.74 1 d PD C 2
O32C O 0.9486(8) 0.4264(4) 0.0152(2) 0.057(2) Uani 0.74 1 d PD C 2
O33C O 0.9301(5) 0.2939(3) 0.01936(19) 0.0645(16) Uani 0.74 1 d PD C 2
Cu1B Cu 0.56645(3) 0.62585(3) -0.081490(14) 0.04469(17) Uani 1 1 d . . .
N2B N 0.4518(2) 0.62397(19) -0.04426(9) 0.0403(8) Uani 1 1 d . . .
C3B C 0.4033(3) 0.6879(2) -0.03024(11) 0.0454(10) Uani 1 1 d . A .
H3B H 0.4247 0.7424 -0.0351 0.054 Uiso 1 1 calc R . .
C4B C 0.3230(3) 0.6767(3) -0.00894(12) 0.0489(11) Uani 1 1 d . . .
H4B H 0.2890 0.7230 0.0003 0.059 Uiso 1 1 calc R A .
C5B C 0.2931(3) 0.5990(3) -0.00129(12) 0.0531(11) Uani 1 1 d . A .
H5B H 0.2379 0.5906 0.0134 0.064 Uiso 1 1 calc R . .
C6B C 0.3427(3) 0.5326(3) -0.01472(12) 0.0499(11) Uani 1 1 d . . .
H6B H 0.3230 0.4779 -0.0092 0.060 Uiso 1 1 calc R A .
C7B C 0.4217(3) 0.5469(2) -0.03648(11) 0.0402(9) Uani 1 1 d . A .
C8B C 0.4805(3) 0.4819(2) -0.05271(11) 0.0402(9) Uani 1 1 d . . .
N9B N 0.5482(2) 0.50721(19) -0.07633(9) 0.0458(9) Uani 1 1 d . A .
N10B N 0.5951(3) 0.4374(2) -0.08706(10) 0.0534(9) Uani 1 1 d D . .
H10B H 0.6460(17) 0.439(3) -0.0994(11) 0.057(4) Uiso 1 1 d D . .
C11B C 0.5540(3) 0.3700(2) -0.07093(12) 0.0494(11) Uani 1 1 d D A .
C12B C 0.4821(3) 0.3966(2) -0.04846(11) 0.0452(10) Uani 1 1 d . A .
H12B H 0.4415 0.3638 -0.0331 0.054 Uiso 1 1 calc R . .
N13B N 0.5908(3) 0.2939(2) -0.07755(11) 0.0642(11) Uani 1 1 d D . .
H13C H 0.625(2) 0.2841(11) -0.0969(8) 0.057(4) Uiso 1 1 d D . .
H13D H 0.568(2) 0.2506(6) -0.0685(10) 0.057(4) Uiso 1 1 d D . .
N14B N 0.5591(2) 0.6339(2) -0.14337(9) 0.0422(8) Uani 1 1 d . . .
C15B C 0.5474(3) 0.5728(3) -0.16907(12) 0.0470(10) Uani 1 1 d . A .
H15B H 0.5352 0.5189 -0.1596 0.056 Uiso 1 1 calc R . .
C16B C 0.5524(3) 0.5848(3) -0.20896(13) 0.0548(11) Uani 1 1 d . . .
H16B H 0.5415 0.5406 -0.2266 0.066 Uiso 1 1 calc R A .
C17B C 0.5738(3) 0.6631(3) -0.22239(12) 0.0556(12) Uani 1 1 d . A .
H17B H 0.5803 0.6731 -0.2495 0.067 Uiso 1 1 calc R . .
C18B C 0.5856(3) 0.7269(3) -0.19580(13) 0.0523(11) Uani 1 1 d . . .
H18B H 0.5997 0.7811 -0.2044 0.063 Uiso 1 1 calc R A .
C19B C 0.5763(3) 0.7097(2) -0.15663(12) 0.0430(10) Uani 1 1 d . A .
C20B C 0.5836(3) 0.7725(2) -0.12556(12) 0.0434(10) Uani 1 1 d . . .
N21B N 0.5782(2) 0.7444(2) -0.08925(10) 0.0456(9) Uani 1 1 d . A .
N22B N 0.5835(3) 0.8126(2) -0.06577(10) 0.0509(9) Uani 1 1 d D . .
H22B H 0.593(3) 0.803(3) -0.0419(5) 0.057(4) Uiso 1 1 d D . .
C23B C 0.5912(3) 0.8816(3) -0.08750(14) 0.0536(12) Uani 1 1 d . A .
C24B C 0.5910(3) 0.8583(3) -0.12634(13) 0.0505(11) Uani 1 1 d . A .
H24B H 0.5951 0.8931 -0.1486 0.061 Uiso 1 1 calc R . .
N25B N 0.6033(4) 0.9563(3) -0.06969(14) 0.0783(13) Uani 1 1 d D . .
H25C H 0.589(3) 0.968(3) -0.0466(5) 0.057(4) Uiso 1 1 d D . .
H25D H 0.567(2) 0.981(3) -0.0852(7) 0.057(4) Uiso 1 1 d D . .
N26B N 0.7500(3) 0.62846(19) -0.05268(11) 0.0446(8) Uani 1 1 d . A .
O27B O 0.7188(2) 0.60882(19) -0.08546(8) 0.0653(9) Uani 1 1 d . . .
O28B O 0.6946(2) 0.64876(18) -0.02672(9) 0.0614(8) Uani 1 1 d . . .
O29B O 0.8348(2) 0.62704(18) -0.04603(10) 0.0676(9) Uani 1 1 d . . .
N30B N 0.7108(3) 0.3625(3) -0.17077(13) 0.0630(11) Uani 1 1 d . . .
O31B O 0.7050(3) 0.4303(2) -0.15251(10) 0.0745(10) Uani 1 1 d . A .
O32B O 0.6926(2) 0.2967(2) -0.15377(10) 0.0699(9) Uani 1 1 d . A .
O33B O 0.7359(2) 0.3634(2) -0.20530(10) 0.0761(10) Uani 1 1 d . A .
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
N9A Cu1A N21A 173.67(15) . . ?
N9A Cu1A N2A 79.40(16) . . ?
N21A Cu1A N2A 96.42(15) . . ?
N9A Cu1A O27A 91.81(15) . . ?
N21A Cu1A O27A 94.38(15) . . ?
N2A Cu1A O27A 142.25(16) . . ?
N9A Cu1A N14A 98.85(14) . . ?
N21A Cu1A N14A 78.34(14) . . ?
N2A Cu1A N14A 113.28(13) . . ?
O27A Cu1A N14A 104.30(15) . . ?
N9A Cu1A O28A 98.99(16) . . ?
N21A Cu1A O28A 85.86(16) . . ?
N2A Cu1A O28A 92.46(15) . . ?
O27A Cu1A O28A 52.41(16) . . ?
N14A Cu1A O28A 150.95(15) . . ?
C3A N2A C7A 117.3(4) . . ?
C3A N2A Cu1A 128.7(3) . . ?
C7A N2A Cu1A 113.9(3) . . ?
N2A C3A C4A 122.2(5) . . ?
N2A C3A H3A 118.9 . . ?
C4A C3A H3A 118.9 . . ?
C5A C4A C3A 120.0(5) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 118.8(5) . . ?
C4A C5A H5A 120.6 . . ?
C6A C5A H5A 120.6 . . ?
C7A C6A C5A 118.7(5) . . ?
C7A C6A H6A 120.7 . . ?
C5A C6A H6A 120.7 . . ?
N2A C7A C6A 122.9(4) . . ?
N2A C7A C8A 113.2(4) . . ?
C6A C7A C8A 123.8(4) . . ?
N9A C8A C12A 110.9(5) . . ?
N9A C8A C7A 117.2(4) . . ?
C12A C8A C7A 132.0(5) . . ?
C8A N9A N10A 106.6(4) . . ?
C8A N9A Cu1A 115.9(3) . . ?
N10A N9A Cu1A 137.2(3) . . ?
N9A N10A C11A 108.9(4) . . ?
N9A N10A H10A 110(3) . . ?
C11A N10A H10A 141(3) . . ?
C12A C11A N13A 131.3(5) . . ?
C12A C11A N10A 108.0(4) . . ?
N13A C11A N10A 120.6(5) . . ?
C11A C12A C8A 105.7(5) . . ?
C11A C12A H12A 127.2 . . ?
C8A C12A H12A 127.2 . . ?
C11A N13A H13A 116(3) . . ?
C11A N13A H13B 113(3) . . ?
H13A N13A H13B 111.6(18) . . ?
C15A N14A C19A 116.8(4) . . ?
C15A N14A Cu1A 129.0(3) . . ?
C19A N14A Cu1A 114.1(3) . . ?
N14A C15A C16A 122.7(4) . . ?
N14A C15A H15A 118.7 . . ?
C16A C15A H15A 118.7 . . ?
C17A C16A C15A 119.5(5) . . ?
C17A C16A H16A 120.3 . . ?
C15A C16A H16A 120.3 . . ?
C18A C17A C16A 118.9(5) . . ?
C18A C17A H17A 120.6 . . ?
C16A C17A H17A 120.6 . . ?
C17A C18A C19A 118.9(4) . . ?
C17A C18A H18A 120.6 . . ?
C19A C18A H18A 120.6 . . ?
N14A C19A C18A 123.2(4) . . ?
N14A C19A C20A 112.7(4) . . ?
C18A C19A C20A 124.1(4) . . ?
N21A C20A C24A 110.3(4) . . ?
N21A C20A C19A 117.0(4) . . ?
C24A C20A C19A 132.4(4) . . ?
C20A N21A N22A 106.0(3) . . ?
C20A N21A Cu1A 117.7(3) . . ?
N22A N21A Cu1A 136.2(3) . . ?
C23A N22A N21A 111.0(3) . . ?
C23A N22A H22A 127(3) . . ?
N21A N22A H22A 122(3) . . ?
N22A C23A N25A 121.9(4) . . ?
N22A C23A C24A 106.8(4) . . ?
N25A C23A C24A 131.2(4) . . ?
C23A C24A C20A 105.9(4) . . ?
C23A C24A H24A 127.0 . . ?
C20A C24A H24A 127.0 . . ?
C23A N25A H25A 113(3) . . ?
C23A N25A H25B 115(3) . . ?
H25A N25A H25B 111.6(18) . . ?
O29A N26A O28A 121.9(5) . . ?
O29A N26A O27A 120.6(6) . . ?
O28A N26A O27A 117.4(6) . . ?
N26A O27A Cu1A 106.2(4) . . ?
N26A O28A Cu1A 83.9(4) . . ?
O33A N30A O31A 119.0(17) . . ?
O33A N30A O32A 120.7(18) . . ?
O31A N30A O32A 117.9(17) . . ?
O31C N30C O32C 122.0(7) . . ?
O31C N30C O33C 120.3(6) . . ?
O32C N30C O33C 117.6(6) . . ?
N21B Cu1B N9B 176.21(15) . . ?
N21B Cu1B N2B 99.61(13) . . ?
N9B Cu1B N2B 79.85(13) . . ?
N21B Cu1B N14B 78.91(13) . . ?
N9B Cu1B N14B 98.29(13) . . ?
N2B Cu1B N14B 124.89(12) . . ?
N21B Cu1B O27B 91.63(13) . . ?
N9B Cu1B O27B 90.90(13) . . ?
N2B Cu1B O27B 144.96(11) . . ?
N14B Cu1B O27B 89.74(11) . . ?
N21B Cu1B O28B 84.17(12) . . ?
N9B Cu1B O28B 99.62(12) . . ?
N2B Cu1B O28B 96.75(11) . . ?
N14B Cu1B O28B 136.93(11) . . ?
O27B Cu1B O28B 51.26(10) . . ?
C3B N2B C7B 118.6(3) . . ?
C3B N2B Cu1B 128.3(3) . . ?
C7B N2B Cu1B 112.8(3) . . ?
N2B C3B C4B 121.6(4) . . ?
N2B C3B H3B 119.2 . . ?
C4B C3B H3B 119.2 . . ?
C5B C4B C3B 119.4(4) . . ?
C5B C4B H4B 120.3 . . ?
C3B C4B H4B 120.3 . . ?
C4B C5B C6B 120.0(4) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C7B 118.6(4) . . ?
C5B C6B H6B 120.7 . . ?
C7B C6B H6B 120.7 . . ?
N2B C7B C6B 121.8(4) . . ?
N2B C7B C8B 114.0(3) . . ?
C6B C7B C8B 124.2(4) . . ?
N9B C8B C12B 111.0(4) . . ?
N9B C8B C7B 115.7(3) . . ?
C12B C8B C7B 133.3(4) . . ?
C8B N9B N10B 105.6(3) . . ?
C8B N9B Cu1B 117.2(3) . . ?
N10B N9B Cu1B 136.5(3) . . ?
C11B N10B N9B 109.9(4) . . ?
C11B N10B H10B 127(3) . . ?
N9B N10B H10B 123(3) . . ?
C12B C11B N10B 107.8(4) . . ?
C12B C11B N13B 132.7(4) . . ?
N10B C11B N13B 119.4(4) . . ?
C11B C12B C8B 105.6(4) . . ?
C11B C12B H12B 127.2 . . ?
C8B C12B H12B 127.2 . . ?
C11B N13B H13C 122.1(13) . . ?
C11B N13B H13D 123.2(13) . . ?
H13C N13B H13D 111.3(15) . . ?
C19B N14B C15B 118.8(3) . . ?
C19B N14B Cu1B 112.8(3) . . ?
C15B N14B Cu1B 128.2(3) . . ?
N14B C15B C16B 122.8(4) . . ?
N14B C15B H15B 118.6 . . ?
C16B C15B H15B 118.6 . . ?
C15B C16B C17B 118.0(4) . . ?
C15B C16B H16B 121.0 . . ?
C17B C16B H16B 121.0 . . ?
C16B C17B C18B 119.4(4) . . ?
C16B C17B H17B 120.3 . . ?
C18B C17B H17B 120.3 . . ?
C19B C18B C17B 118.6(4) . . ?
C19B C18B H18B 120.7 . . ?
C17B C18B H18B 120.7 . . ?
N14B C19B C18B 122.4(4) . . ?
N14B C19B C20B 113.7(3) . . ?
C18B C19B C20B 123.9(4) . . ?
N21B C20B C24B 111.4(4) . . ?
N21B C20B C19B 115.8(3) . . ?
C24B C20B C19B 132.7(4) . . ?
C20B N21B N22B 105.7(3) . . ?
C20B N21B Cu1B 118.1(3) . . ?
N22B N21B Cu1B 136.1(3) . . ?
C23B N22B N21B 110.4(3) . . ?
C23B N22B H22B 133(3) . . ?
N21B N22B H22B 115(3) . . ?
N22B C23B N25B 119.9(4) . . ?
N22B C23B C24B 107.8(4) . . ?
N25B C23B C24B 132.1(4) . . ?
C23B C24B C20B 104.7(4) . . ?
C23B C24B H24B 127.7 . . ?
C20B C24B H24B 127.7 . . ?
C23B N25B H25C 125(3) . . ?
C23B N25B H25D 93(3) . . ?
H25C N25B H25D 109.8(17) . . ?
O28B N26B O29B 120.3(4) . . ?
O28B N26B O27B 118.8(4) . . ?
O29B N26B O27B 120.9(4) . . ?
N26B O27B Cu1B 105.5(3) . . ?
N26B O28B Cu1B 84.3(2) . . ?
O33B N30B O32B 121.3(4) . . ?
O33B N30B O31B 118.8(5) . . ?
O32B N30B O31B 119.9(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
Cu1A N9A 1.977(4) . ?
Cu1A N21A 1.987(4) . ?
Cu1A N2A 2.074(4) . ?
Cu1A O27A 2.114(5) . ?
Cu1A N14A 2.128(4) . ?
Cu1A O28A 2.571(5) . ?
N2A C3A 1.336(5) . ?
N2A C7A 1.356(5) . ?
C3A C4A 1.374(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.362(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.379(6) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.367(6) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.446(6) . ?
C8A N9A 1.332(5) . ?
C8A C12A 1.383(6) . ?
N9A N10A 1.365(5) . ?
N10A C11A 1.372(6) . ?
N10A H10A 0.850(14) . ?
C11A C12A 1.364(7) . ?
C11A N13A 1.371(6) . ?
C12A H12A 0.9500 . ?
N13A H13A 0.837(14) . ?
N13A H13B 0.837(14) . ?
N14A C15A 1.338(5) . ?
N14A C19A 1.365(5) . ?
C15A C16A 1.384(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.375(7) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.373(6) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.375(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.467(6) . ?
C20A N21A 1.334(5) . ?
C20A C24A 1.390(5) . ?
N21A N22A 1.360(5) . ?
N22A C23A 1.348(5) . ?
N22A H22A 0.837(14) . ?
C23A N25A 1.359(5) . ?
C23A C24A 1.382(6) . ?
C24A H24A 0.9500 . ?
N25A H25A 0.841(14) . ?
N25A H25B 0.835(14) . ?
N26A O29A 1.230(5) . ?
N26A O28A 1.232(6) . ?
N26A O27A 1.236(5) . ?
N30A O33A 1.242(16) . ?
N30A O31A 1.262(16) . ?
N30A O32A 1.262(17) . ?
N30C O31C 1.238(7) . ?
N30C O32C 1.254(8) . ?
N30C O33C 1.281(8) . ?
Cu1B N21B 1.948(3) . ?
Cu1B N9B 1.949(3) . ?
Cu1B N2B 2.086(3) . ?
Cu1B N14B 2.129(3) . ?
Cu1B O27B 2.213(3) . ?
Cu1B O28B 2.658(3) . ?
N2B C3B 1.340(5) . ?
N2B C7B 1.349(5) . ?
C3B C4B 1.378(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.358(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.371(6) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.380(5) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.461(5) . ?
C8B N9B 1.331(5) . ?
C8B C12B 1.391(5) . ?
N9B N10B 1.368(5) . ?
N10B C11B 1.360(5) . ?
N10B H10B 0.846(14) . ?
C11B C12B 1.360(6) . ?
C11B N13B 1.362(5) . ?
C12B H12B 0.9500 . ?
N13B H13C 0.841(11) . ?
N13B H13D 0.836(11) . ?
N14B C19B 1.334(5) . ?
N14B C15B 1.337(5) . ?
C15B C16B 1.384(6) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.386(6) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.389(6) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.378(6) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.477(6) . ?
C20B N21B 1.328(5) . ?
C20B C24B 1.396(5) . ?
N21B N22B 1.371(5) . ?
N22B C23B 1.348(5) . ?
N22B H22B 0.842(14) . ?
C23B N25B 1.368(6) . ?
C23B C24B 1.385(6) . ?
C24B H24B 0.9500 . ?
N25B H25C 0.840(14) . ?
N25B H25D 0.844(14) . ?
N26B O28B 1.240(4) . ?
N26B O29B 1.241(4) . ?
N26B O27B 1.252(4) . ?
N30B O33B 1.238(5) . ?
N30B O32B 1.244(5) . ?
N30B O31B 1.268(5) . ?
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
N10A H10A O33B 0.850(14) 2.02(2) 2.845(6) 163(4) 2_665
N13A H13A O31B 0.837(14) 2.153(19) 2.949(7) 159(4) 2_665
N13A H13A O27B 0.837(14) 2.70(3) 2.976(5) 101(3) 2_665
N13A H13B O27B 0.837(14) 2.53(3) 2.976(5) 114(3) 2_665
N13A H13B O32B 0.837(14) 2.69(2) 3.400(7) 143(3) 8_566
N22A H22A O34A 0.837(14) 2.14(3) 2.924(12) 155(4) .
N22A H22A O31C 0.837(14) 2.35(3) 3.051(6) 142(4) .
N25A H25A O32A 0.841(14) 2.24(3) 3.06(3) 166(4) .
N25A H25A O32C 0.841(14) 2.082(19) 2.912(9) 169(3) .
N25A H25B O29B 0.835(14) 2.26(2) 3.035(5) 154(3) .
N10B H10B O31B 0.846(14) 2.02(3) 2.748(5) 144(4) .
N13B H13C O32B 0.841(11) 2.190(17) 2.997(5) 161(2) .
N13B H13D O29B 0.836(11) 2.56(2) 3.105(5) 124(3) 7_755
N13B H13D O31A 0.836(11) 2.18(3) 2.897(18) 144(4) 3_455
N22B H22B O33A 0.842(14) 1.84(3) 2.67(2) 171(4) 7_765
N22B H22B O33C 0.842(14) 2.13(2) 2.942(7) 161(4) 7_765
N25B H25C O32A 0.840(14) 2.44(3) 3.16(3) 144(4) 7_765
N25B H25C O32C 0.840(14) 2.29(2) 3.046(9) 151(4) 7_765
N25B H25D O34A 0.844(14) 1.84(2) 2.670(13) 166(5) 3_465
