#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/01/2220170.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_2220170
loop_
_publ_author_name
'Hao, Lujiang'
'Liu, Xia'
_publ_section_title
catena-Poly[[aqua(2,2'-bipyridine-κ²N,N')copper(II)]-μ-5-nitroisophthalato-κ³O¹,O^1'^:O³]
_journal_coeditor_code           GK2170
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1500
_journal_paper_doi               10.1107/S1600536808035150
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C8 H3 N O6) (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C18 H13 Cu N3 O7'
_chemical_formula_sum            'C18 H13 Cu N3 O7'
_chemical_formula_weight         446.85
_chemical_name_systematic
;
catena-Poly[[aqua(2,2'-bipyridine-κ²N,N')copper(II)]-
μ-5-nitroisophthalato-κ³O¹,O^1'^:O³]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.28(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.1326(10)
_cell_length_b                   23.263(3)
_cell_length_c                   15.6087(15)
_cell_measurement_reflns_used    6694
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.75
_cell_volume                     3649.5(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD 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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18862
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_correction_T_min  0.8649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6694
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.075P)²+2.4671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                5089
_reflns_number_total             6694
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2170.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3649.6(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220170
_cod_database_fobs_code          2220170
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cu Cu1 1.16168(4) 0.154431(15) 0.85573(3) 0.02711(13) Uani d . 1
Cu Cu2 0.12372(4) 0.354405(16) 0.93350(3) 0.03053(13) Uani d . 1
C C1 1.1959(4) 0.07213(16) 1.0079(2) 0.0457(9) Uani d . 1
H H1 1.2145 0.1048 1.0416 0.055 Uiso calc R 1
C C2 1.2039(5) 0.0193(2) 1.0471(3) 0.0635(13) Uani d . 1
H H2 1.2268 0.0161 1.1065 0.076 Uiso calc R 1
C C3 1.1773(5) -0.02890(18) 0.9970(3) 0.0634(13) Uani d . 1
H H3 1.1810 -0.0651 1.0224 0.076 Uiso calc R 1
C C4 1.1452(4) -0.02334(16) 0.9089(3) 0.0481(10) Uani d . 1
H H4 1.1282 -0.0556 0.8741 0.058 Uiso calc R 1
C C5 1.1388(3) 0.03117(13) 0.8732(2) 0.0291(7) Uani d . 1
C C6 1.1072(3) 0.04138(13) 0.7785(2) 0.0266(7) Uani d . 1
C C7 1.0796(3) -0.00183(15) 0.7180(2) 0.0376(8) Uani d . 1
H H7 1.0788 -0.0401 0.7354 0.045 Uiso calc R 1
C C8 1.0527(4) 0.01249(16) 0.6306(2) 0.0408(9) Uani d . 1
H H8 1.0328 -0.0160 0.5891 0.049 Uiso calc R 1
C C9 1.0562(4) 0.06932(16) 0.6068(2) 0.0415(9) Uani d . 1
H H9 1.0383 0.0800 0.5491 0.050 Uiso calc R 1
C C10 1.0866(3) 0.11017(14) 0.6700(2) 0.0337(8) Uani d . 1
H H10 1.0889 0.1486 0.6536 0.040 Uiso calc R 1
C C11 0.3761(3) 0.19406(14) 0.8105(2) 0.0284(7) Uani d . 1
C C12 0.8756(3) 0.17568(14) 0.8380(2) 0.0286(7) Uani d . 1
C C13 0.7500(3) 0.20954(13) 0.80617(19) 0.0232(6) Uani d . 1
C C14 0.6258(3) 0.18759(13) 0.8202(2) 0.0252(6) Uani d . 1
H H14 0.6213 0.1526 0.8484 0.030 Uiso calc R 1
C C15 0.5081(3) 0.21767(13) 0.79223(19) 0.0228(6) Uani d . 1
C C16 0.5143(3) 0.27058(14) 0.7520(2) 0.0287(7) Uani d . 1
H H16 0.4375 0.2912 0.7332 0.034 Uiso calc R 1
C C17 0.6391(3) 0.29176(14) 0.7409(2) 0.0300(7) Uani d . 1
C C18 0.7573(3) 0.26273(13) 0.7665(2) 0.0268(7) Uani d . 1
H H18 0.8388 0.2784 0.7574 0.032 Uiso calc R 1
C C19 0.0858(4) 0.43908(16) 0.7844(3) 0.0419(9) Uani d . 1
H H19 0.0717 0.4066 0.7497 0.050 Uiso calc R 1
C C20 0.0710(4) 0.49282(18) 0.7464(3) 0.0506(10) Uani d . 1
H H20 0.0493 0.4965 0.6869 0.061 Uiso calc R 1
C C21 0.0891(4) 0.54045(17) 0.7982(3) 0.0530(11) Uani d . 1
H H21 0.0801 0.5770 0.7741 0.064 Uiso calc R 1
C C22 0.1206(3) 0.53393(15) 0.8859(3) 0.0437(9) Uani d . 1
H H22 0.1312 0.5660 0.9217 0.052 Uiso calc R 1
C C23 0.1365(3) 0.47885(13) 0.9207(2) 0.0331(8) Uani d . 1
C C24 0.1701(3) 0.46692(14) 1.0141(2) 0.0312(7) Uani d . 1
C C25 0.1994(4) 0.50930(15) 1.0773(3) 0.0450(10) Uani d . 1
H H25 0.1976 0.5480 1.0620 0.054 Uiso calc R 1
C C26 0.2313(4) 0.49311(18) 1.1632(3) 0.0505(10) Uani d . 1
H H26 0.2502 0.5209 1.2059 0.061 Uiso calc R 1
C C27 0.2346(4) 0.43618(19) 1.1844(3) 0.0502(10) Uani d . 1
H H27 0.2573 0.4245 1.2414 0.060 Uiso calc R 1
C C28 0.2036(4) 0.39641(17) 1.1200(2) 0.0423(9) Uani d . 1
H H28 0.2048 0.3577 1.1348 0.051 Uiso calc R 1
C C29 0.4118(3) 0.33262(14) 0.9445(2) 0.0276(7) Uani d . 1
C C30 0.5355(3) 0.29913(13) 0.9800(2) 0.0245(7) Uani d . 1
C C31 0.6609(3) 0.31950(13) 0.9659(2) 0.0247(6) Uani d . 1
H H31 0.6668 0.3529 0.9339 0.030 Uiso calc R 1
C C32 0.7773(3) 0.29078(12) 0.9988(2) 0.0230(6) Uani d . 1
C C33 0.7701(3) 0.24090(13) 1.0462(2) 0.0281(7) Uani d . 1
H H33 0.8466 0.2213 1.0687 0.034 Uiso calc R 1
C C34 0.6445(3) 0.22111(13) 1.0589(2) 0.0274(7) Uani d . 1
C C35 0.5281(3) 0.24928(14) 1.0278(2) 0.0273(7) Uani d . 1
H H35 0.4461 0.2350 1.0387 0.033 Uiso calc R 1
C C36 0.9110(3) 0.31370(13) 0.9804(2) 0.0265(7) Uani d . 1
N N1 1.1618(3) 0.07821(11) 0.92194(18) 0.0308(6) Uani d . 1
N N2 1.1133(2) 0.09711(10) 0.75448(17) 0.0256(6) Uani d . 1
N N3 0.1197(3) 0.43222(12) 0.86995(18) 0.0310(6) Uani d . 1
N N4 0.1716(3) 0.41090(11) 1.03653(19) 0.0315(6) Uani d . 1
N N5 0.6350(3) 0.16771(13) 1.1080(2) 0.0421(8) Uani d . 1
N N6 0.6481(4) 0.34942(14) 0.7038(2) 0.0526(9) Uani d . 1
O O1 0.0918(2) 0.30549(9) 0.81941(17) 0.0320(5) Uani d D 1
O O2 0.3006(2) 0.31188(9) 0.96166(16) 0.0358(6) Uani d . 1
O O3 0.4241(3) 0.37683(12) 0.90419(19) 0.0532(7) Uani d . 1
O O4 0.9139(2) 0.35925(10) 0.93797(18) 0.0392(6) Uani d . 1
O O5 1.0167(2) 0.28721(10) 1.00723(16) 0.0360(6) Uani d . 1
O O6 0.5265(3) 0.14511(15) 1.1064(3) 0.0852(13) Uani d . 1
O O7 0.7369(3) 0.14842(12) 1.1487(2) 0.0579(8) Uani d . 1
O O8 0.5457(3) 0.37104(19) 0.6687(4) 0.128(2) Uani d . 1
O O9 0.7554(3) 0.37294(13) 0.7091(2) 0.0734(10) Uani d . 1
O O10 0.9862(2) 0.19817(9) 0.82626(16) 0.0328(5) Uani d . 1
O O11 0.8637(3) 0.12791(13) 0.8686(2) 0.0653(9) Uani d . 1
O O12 1.1948(2) 0.20384(9) 0.97015(16) 0.0319(5) Uani d D 1
O O13 0.2693(2) 0.22031(10) 0.78406(16) 0.0369(6) Uani d . 1
O O14 0.3736(2) 0.14837(10) 0.85273(17) 0.0390(6) Uani d . 1
H H1W 1.245(4) 0.2303(13) 0.960(3) 0.080 Uiso d D 1
H H2W 1.132(3) 0.2151(17) 0.994(3) 0.080 Uiso d D 1
H H3W 0.157(3) 0.2969(18) 0.795(3) 0.080 Uiso d D 1
H H4W 0.042(4) 0.2781(13) 0.824(3) 0.080 Uiso d 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'
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
O10 Cu1 N1 . . 119.16(10)
O10 Cu1 N2 . . 91.92(10)
N1 Cu1 N2 . . 79.26(10)
O10 Cu1 O12 . . 87.71(9)
N1 Cu1 O12 . . 93.12(10)
N2 Cu1 O12 . . 171.06(10)
O10 Cu1 O14 . 1_655 149.84(9)
N1 Cu1 O14 . 1_655 90.99(10)
N2 Cu1 O14 . 1_655 94.65(10)
O12 Cu1 O14 . 1_655 90.11(10)
O10 Cu1 O13 . 1_655 90.66(9)
N1 Cu1 O13 . 1_655 150.04(10)
N2 Cu1 O13 . 1_655 98.11(10)
O12 Cu1 O13 . 1_655 90.83(9)
O14 Cu1 O13 1_655 1_655 59.29(8)
O2 Cu2 N3 . . 119.41(10)
O2 Cu2 N4 . . 91.57(10)
N3 Cu2 N4 . . 78.83(11)
O2 Cu2 O1 . . 87.52(9)
N3 Cu2 O1 . . 94.37(10)
N4 Cu2 O1 . . 171.62(10)
O2 Cu2 O4 . 1_455 149.99(9)
N3 Cu2 O4 . 1_455 90.60(9)
N4 Cu2 O4 . 1_455 94.38(10)
O1 Cu2 O4 . 1_455 90.54(10)
O2 Cu2 O5 . 1_455 91.14(9)
N3 Cu2 O5 . 1_455 149.09(9)
N4 Cu2 O5 . 1_455 96.95(10)
O1 Cu2 O5 . 1_455 91.40(9)
O4 Cu2 O5 1_455 1_455 58.96(8)
N1 C1 C2 . . 122.1(4)
N1 C1 H1 . . 119.0
C2 C1 H1 . . 119.0
C1 C2 C3 . . 118.7(4)
C1 C2 H2 . . 120.6
C3 C2 H2 . . 120.6
C2 C3 C4 . . 119.7(4)
C2 C3 H3 . . 120.1
C4 C3 H3 . . 120.1
C3 C4 C5 . . 118.8(4)
C3 C4 H4 . . 120.6
C5 C4 H4 . . 120.6
N1 C5 C4 . . 121.7(3)
N1 C5 C6 . . 115.7(3)
C4 C5 C6 . . 122.6(3)
N2 C6 C7 . . 121.3(3)
N2 C6 C5 . . 114.6(3)
C7 C6 C5 . . 124.1(3)
C6 C7 C8 . . 119.4(3)
C6 C7 H7 . . 120.3
C8 C7 H7 . . 120.3
C9 C8 C7 . . 118.9(3)
C9 C8 H8 . . 120.5
C7 C8 H8 . . 120.5
C8 C9 C10 . . 118.8(3)
C8 C9 H9 . . 120.6
C10 C9 H9 . . 120.6
N2 C10 C9 . . 123.0(3)
N2 C10 H10 . . 118.5
C9 C10 H10 . . 118.5
O14 C11 O13 . . 120.5(3)
O14 C11 C15 . . 119.1(3)
O13 C11 C15 . . 120.4(3)
O14 C11 Cu1 . 1_455 58.05(16)
O13 C11 Cu1 . 1_455 62.60(17)
C15 C11 Cu1 . 1_455 174.8(2)
O11 C12 O10 . . 124.3(3)
O11 C12 C13 . . 118.5(3)
O10 C12 C13 . . 117.1(3)
C18 C13 C14 . . 119.6(3)
C18 C13 C12 . . 121.0(3)
C14 C13 C12 . . 119.4(3)
C13 C14 C15 . . 121.0(3)
C13 C14 H14 . . 119.5
C15 C14 H14 . . 119.5
C16 C15 C14 . . 119.8(3)
C16 C15 C11 . . 120.1(3)
C14 C15 C11 . . 120.0(3)
C15 C16 C17 . . 117.8(3)
C15 C16 H16 . . 121.1
C17 C16 H16 . . 121.1
C16 C17 C18 . . 123.9(3)
C16 C17 N6 . . 118.4(3)
C18 C17 N6 . . 117.6(3)
C13 C18 C17 . . 117.9(3)
C13 C18 H18 . . 121.0
C17 C18 H18 . . 121.0
N3 C19 C20 . . 122.2(4)
N3 C19 H19 . . 118.9
C20 C19 H19 . . 118.9
C21 C20 C19 . . 118.5(4)
C21 C20 H20 . . 120.7
C19 C20 H20 . . 120.7
C20 C21 C22 . . 119.7(3)
C20 C21 H21 . . 120.1
C22 C21 H21 . . 120.1
C21 C22 C23 . . 119.4(4)
C21 C22 H22 . . 120.3
C23 C22 H22 . . 120.3
N3 C23 C22 . . 120.9(4)
N3 C23 C24 . . 115.2(3)
C22 C23 C24 . . 123.8(3)
N4 C24 C25 . . 120.2(3)
N4 C24 C23 . . 115.5(3)
C25 C24 C23 . . 124.3(3)
C26 C25 C24 . . 119.4(4)
C26 C25 H25 . . 120.3
C24 C25 H25 . . 120.3
C27 C26 C25 . . 119.5(4)
C27 C26 H26 . . 120.3
C25 C26 H26 . . 120.3
C26 C27 C28 . . 118.7(4)
C26 C27 H27 . . 120.6
C28 C27 H27 . . 120.6
N4 C28 C27 . . 123.0(4)
N4 C28 H28 . . 118.5
C27 C28 H28 . . 118.5
O3 C29 O2 . . 125.0(3)
O3 C29 C30 . . 119.1(3)
O2 C29 C30 . . 115.9(3)
C35 C30 C31 . . 118.7(3)
C35 C30 C29 . . 121.8(3)
C31 C30 C29 . . 119.5(3)
C32 C31 C30 . . 121.5(3)
C32 C31 H31 . . 119.3
C30 C31 H31 . . 119.3
C33 C32 C31 . . 120.0(3)
C33 C32 C36 . . 120.3(3)
C31 C32 C36 . . 119.7(3)
C32 C33 C34 . . 117.7(3)
C32 C33 H33 . . 121.1
C34 C33 H33 . . 121.1
C35 C34 C33 . . 123.2(3)
C35 C34 N5 . . 118.3(3)
C33 C34 N5 . . 118.4(3)
C34 C35 C30 . . 118.9(3)
C34 C35 H35 . . 120.5
C30 C35 H35 . . 120.5
O4 C36 O5 . . 121.0(3)
O4 C36 C32 . . 118.6(3)
O5 C36 C32 . . 120.4(3)
O4 C36 Cu2 . 1_655 57.03(16)
O5 C36 Cu2 . 1_655 64.09(16)
C32 C36 Cu2 . 1_655 174.0(2)
C5 N1 C1 . . 119.0(3)
C5 N1 Cu1 . . 115.6(2)
C1 N1 Cu1 . . 125.1(2)
C10 N2 C6 . . 118.5(3)
C10 N2 Cu1 . . 126.8(2)
C6 N2 Cu1 . . 114.8(2)
C23 N3 C19 . . 119.2(3)
C23 N3 Cu2 . . 115.6(2)
C19 N3 Cu2 . . 124.6(2)
C28 N4 C24 . . 119.1(3)
C28 N4 Cu2 . . 126.4(2)
C24 N4 Cu2 . . 114.5(2)
O6 N5 O7 . . 123.5(3)
O6 N5 C34 . . 118.3(3)
O7 N5 C34 . . 118.2(3)
O9 N6 O8 . . 123.4(3)
O9 N6 C17 . . 119.1(3)
O8 N6 C17 . . 117.6(4)
Cu2 O1 H3W . . 118(3)
Cu2 O1 H4W . . 112(3)
H3W O1 H4W . . 113(4)
C29 O2 Cu2 . . 122.8(2)
C36 O4 Cu2 . 1_655 93.58(18)
C36 O5 Cu2 . 1_655 86.30(19)
C12 O10 Cu1 . . 121.3(2)
Cu1 O12 H1W . . 106(3)
Cu1 O12 H2W . . 121(3)
H1W O12 H2W . . 112(4)
C11 O13 Cu1 . 1_455 87.6(2)
C11 O14 Cu1 . 1_455 92.45(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 O10 . 2.049(2)
Cu1 N1 . 2.052(3)
Cu1 N2 . 2.078(3)
Cu1 O12 . 2.115(2)
Cu1 O14 1_655 2.158(2)
Cu1 O13 1_655 2.258(2)
Cu2 O2 . 2.046(2)
Cu2 N3 . 2.062(3)
Cu2 N4 . 2.086(3)
Cu2 O1 . 2.104(2)
Cu2 O4 1_455 2.139(2)
Cu2 O5 1_455 2.294(2)
C1 N1 . 1.350(5)
C1 C2 . 1.372(6)
C1 H1 . 0.9300
C2 C3 . 1.373(6)
C2 H2 . 0.9300
C3 C4 . 1.379(6)
C3 H3 . 0.9300
C4 C5 . 1.383(5)
C4 H4 . 0.9300
C5 N1 . 1.337(4)
C5 C6 . 1.491(5)
C6 N2 . 1.353(4)
C6 C7 . 1.383(5)
C7 C8 . 1.398(5)
C7 H7 . 0.9300
C8 C9 . 1.375(5)
C8 H8 . 0.9300
C9 C10 . 1.375(5)
C9 H9 . 0.9300
C10 N2 . 1.347(4)
C10 H10 . 0.9300
C11 O14 . 1.253(4)
C11 O13 . 1.265(4)
C11 C15 . 1.506(4)
C12 O11 . 1.222(4)
C12 O10 . 1.271(4)
C12 C13 . 1.525(4)
C13 C18 . 1.390(4)
C13 C14 . 1.401(4)
C14 C15 . 1.404(4)
C14 H14 . 0.9300
C15 C16 . 1.387(4)
C16 C17 . 1.388(5)
C16 H16 . 0.9300
C17 C18 . 1.389(4)
C17 N6 . 1.468(4)
C18 H18 . 0.9300
C19 N3 . 1.345(5)
C19 C20 . 1.384(5)
C19 H19 . 0.9300
C20 C21 . 1.371(6)
C20 H20 . 0.9300
C21 C22 . 1.374(6)
C21 H21 . 0.9300
C22 C23 . 1.393(5)
C22 H22 . 0.9300
C23 N3 . 1.341(4)
C23 C24 . 1.481(5)
C24 N4 . 1.349(4)
C24 C25 . 1.400(5)
C25 C26 . 1.391(6)
C25 H25 . 0.9300
C26 C27 . 1.364(6)
C26 H26 . 0.9300
C27 C28 . 1.373(6)
C27 H27 . 0.9300
C28 N4 . 1.346(5)
C28 H28 . 0.9300
C29 O3 . 1.220(4)
C29 O2 . 1.284(4)
C29 C30 . 1.520(4)
C30 C35 . 1.386(4)
C30 C31 . 1.400(4)
C31 C32 . 1.395(4)
C31 H31 . 0.9300
C32 C33 . 1.382(4)
C32 C36 . 1.518(4)
C33 C34 . 1.391(4)
C33 H33 . 0.9300
C34 C35 . 1.383(4)
C34 N5 . 1.470(4)
C35 H35 . 0.9300
C36 O4 . 1.252(4)
C36 O5 . 1.260(4)
N5 O6 . 1.216(4)
N5 O7 . 1.226(4)
N6 O9 . 1.211(4)
N6 O8 . 1.218(4)
O1 H3W . 0.83(3)
O1 H4W . 0.82(3)
O4 Cu2 1_655 2.139(2)
O5 Cu2 1_655 2.294(2)
O12 H1W . 0.82(4)
O12 H2W . 0.82(4)
O13 Cu1 1_455 2.258(2)
O14 Cu1 1_455 2.158(2)
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
O12 H1W O2 1_655 0.83(4) 1.98(2) 2.742(3) 153(4)
O1 H4W O10 1_455 0.82(3) 1.95(2) 2.724(3) 158(4)
O12 H2W O5 . 0.82(4) 2.07(3) 2.760(3) 141(4)
O1 H3W O13 . 0.83(3) 2.13(3) 2.778(3) 135(4)
