#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:39:21 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179487 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/84/4338427.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_4338427
loop_
_publ_author_name
'Castro, Isabel'
'Calatayud, M. Luisa'
'Barros, Wdeson P.'
'Carranza, José'
'Julve, Miguel'
'Lloret, Francesc'
'Marino, Nadia'
'De Munno, Giovanni'
_publ_section_title
;
 Ligand Effects on the Structure and Magnetic Properties of Alternating
 Copper(II) Chains with 2,2'-Bipyrimidine- and Polymethyl-Substituted
 Pyrazolates as Bridging Ligands.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5759
_journal_page_last               5771
_journal_paper_doi               10.1021/ic500544n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C14 H16 Cl Cu2 N8 O6, Cl O4, 2(H2 O)'
_chemical_formula_sum            'C14 H20 Cl2 Cu2 N8 O12'
_chemical_formula_weight         690.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   12.5983(9)
_cell_length_b                   13.4940(13)
_cell_length_c                   15.2415(14)
_cell_measurement_temperature    296(2)
_cell_volume                     2591.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34666
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  0.6774
_exptl_absorpt_correction_T_min  0.5966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.230(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5290
_refine_ls_number_restraints     285
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0388
_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)+(0.0955P)²+0.4008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                5013
_reflns_number_total             5290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500544n_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338427--4338429.cif.
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4338427
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.65862(4) 0.89234(4) 0.76885(3) 0.04069(14) Uani 1 1 d D . .
Cu2 Cu 0.66962(3) 0.90562(3) 0.55198(3) 0.03689(14) Uani 1 1 d D . .
O1W O 0.7451(2) 0.9997(2) 0.6612(2) 0.0490(6) Uani 1 1 d D A .
H1W1 H 0.8188(12) 1.007(3) 0.649(3) 0.073 Uiso 1 1 d D . .
H1W2 H 0.728(3) 1.0693(11) 0.660(3) 0.073 Uiso 1 1 d D . .
O2W O 0.5784(5) 0.7889(5) 0.8855(4) 0.112(2) Uani 1 1 d . . .
N1 N 0.7950(3) 0.8939(3) 0.84440(19) 0.0397(6) Uani 1 1 d . . .
N2 N 0.8658(2) 0.9756(3) 0.9691(2) 0.0401(7) Uani 1 1 d . . .
N3 N 0.6254(3) 1.0116(3) 0.8505(2) 0.0434(7) Uani 1 1 d . . .
N4 N 0.6949(2) 1.0919(3) 0.9765(2) 0.0401(7) Uani 1 1 d . . .
C1 C 0.8836(4) 0.8401(3) 0.8380(3) 0.0495(9) Uani 1 1 d . A .
H1 H 0.8897 0.7933 0.7934 0.059 Uiso 1 1 calc R . .
C2 C 0.9652(4) 0.8524(4) 0.8955(3) 0.0595(12) Uani 1 1 d . . .
H2 H 1.0278 0.8165 0.8892 0.071 Uiso 1 1 calc R A .
C3 C 0.9532(3) 0.9186(3) 0.9627(3) 0.0519(10) Uani 1 1 d . A .
H3 H 1.0064 0.9243 1.0048 0.062 Uiso 1 1 calc R . .
C4 C 0.7919(3) 0.9606(3) 0.9087(2) 0.0342(7) Uani 1 1 d . A .
C5 C 0.6976(3) 1.0251(3) 0.9125(2) 0.0366(7) Uani 1 1 d . A .
C6 C 0.5431(4) 1.0744(4) 0.8501(4) 0.0611(12) Uani 1 1 d . A .
H6 H 0.4920 1.0691 0.8063 0.073 Uiso 1 1 calc R . .
C7 C 0.5329(4) 1.1467(4) 0.9132(5) 0.0717(16) Uani 1 1 d . . .
H7 H 0.4760 1.1906 0.9123 0.086 Uiso 1 1 calc R A .
C8 C 0.6106(3) 1.1523(4) 0.9787(3) 0.0555(11) Uani 1 1 d . A .
H8 H 0.6036 1.1981 1.0239 0.067 Uiso 1 1 calc R . .
N5 N 0.7042(3) 0.7769(2) 0.7009(2) 0.0405(7) Uani 1 1 d . . .
N6 N 0.7095(3) 0.7821(2) 0.6115(2) 0.0375(6) Uani 1 1 d . A .
C9 C 0.7210(4) 0.6824(3) 0.7250(3) 0.0518(10) Uani 1 1 d . A .
H9 H 0.7195 0.6588 0.7823 0.062 Uiso 1 1 calc R . .
C10 C 0.7411(4) 0.6257(3) 0.6511(3) 0.0545(10) Uani 1 1 d . . .
H10 H 0.7573 0.5585 0.6487 0.065 Uiso 1 1 calc R A .
C11 C 0.7317(3) 0.6901(3) 0.5825(3) 0.0478(9) Uani 1 1 d . A .
H11 H 0.7396 0.6728 0.5238 0.057 Uiso 1 1 calc R . .
N7 N 0.5280(2) 0.9056(3) 0.7005(2) 0.0396(7) Uani 1 1 d . . .
N8 N 0.5315(2) 0.9087(3) 0.61215(19) 0.0386(6) Uani 1 1 d . A .
C12 C 0.4260(3) 0.9016(4) 0.7238(3) 0.0504(9) Uani 1 1 d . A .
H12 H 0.4015 0.8986 0.7813 0.060 Uiso 1 1 calc R . .
C13 C 0.3624(3) 0.9027(4) 0.6505(3) 0.0573(11) Uani 1 1 d . . .
H13 H 0.2887 0.9011 0.6484 0.069 Uiso 1 1 calc R A .
C14 C 0.4316(3) 0.9066(4) 0.5814(3) 0.0499(9) Uani 1 1 d . A .
H14 H 0.4125 0.9076 0.5224 0.060 Uiso 1 1 calc R . .
Cl1 Cl 0.58684(10) 0.78526(12) 0.33875(9) 0.0676(3) Uani 1 1 d DU . .
O1 O 0.5950(13) 0.7828(11) 0.4311(3) 0.103(4) Uani 0.60(2) 1 d PDU A 1
O2 O 0.6783(9) 0.8343(14) 0.3066(9) 0.132(5) Uani 0.60(2) 1 d PDU A 1
O3 O 0.5750(16) 0.6926(7) 0.2981(11) 0.180(6) Uani 0.60(2) 1 d PDU A 1
O4 O 0.4966(10) 0.8447(14) 0.3239(13) 0.209(7) Uani 0.60(2) 1 d PDU A 1
O1A O 0.5553(15) 0.8182(17) 0.4225(10) 0.096(4) Uani 0.40(2) 1 d PDU A 2
O2A O 0.6924(10) 0.814(2) 0.3325(15) 0.114(6) Uani 0.40(2) 1 d PDU A 2
O3A O 0.5964(19) 0.6817(9) 0.3400(19) 0.152(7) Uani 0.40(2) 1 d PDU A 2
O4A O 0.5193(17) 0.8069(15) 0.2725(13) 0.139(7) Uani 0.40(2) 1 d PDU A 2
Cl2 Cl 0.2955(2) 0.87051(19) 0.99587(15) 0.1213(9) Uani 1 1 d DU . .
O5 O 0.3295(13) 0.8668(11) 1.0839(6) 0.173(5) Uani 0.607(9) 1 d PDU A 1
O6 O 0.2049(10) 0.9178(14) 0.9792(14) 0.202(6) Uani 0.607(9) 1 d PDU A 1
O7 O 0.3775(9) 0.8775(13) 0.9418(7) 0.152(4) Uani 0.607(9) 1 d PDU A 1
O8 O 0.2594(17) 0.7671(11) 0.9776(17) 0.236(7) Uani 0.607(9) 1 d PDU A 1
O5A O 0.355(2) 0.9579(16) 1.0158(15) 0.199(8) Uani 0.393(9) 1 d PDU A 2
O6A O 0.2510(17) 0.8717(17) 0.9063(9) 0.160(6) Uani 0.393(9) 1 d PDU A 2
O7A O 0.349(2) 0.7859(18) 0.981(2) 0.223(9) Uani 0.393(9) 1 d PDU A 2
O8A O 0.2046(14) 0.860(2) 1.0456(12) 0.164(7) Uani 0.393(9) 1 d PDU A 2
O3W O 0.9629(8) 0.9964(8) 0.6681(6) 0.173(3) Uiso 1 1 d . . .
O4W O 0.6553(8) 1.1796(7) 0.6843(5) 0.156(3) Uiso 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'
Cl Cl 0.1484 0.1585 '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
N7 Cu1 N5 92.18(14) . .
N7 Cu1 N1 173.99(14) . .
N5 Cu1 N1 93.37(13) . .
N7 Cu1 N3 94.49(13) . .
N5 Cu1 N3 173.27(13) . .
N1 Cu1 N3 79.99(12) . .
N7 Cu1 O1W 87.91(12) . .
N5 Cu1 O1W 89.19(12) . .
N1 Cu1 O1W 89.87(12) . .
N3 Cu1 O1W 91.88(13) . .
N7 Cu1 O2W 95.19(18) . .
N5 Cu1 O2W 92.92(18) . .
N1 Cu1 O2W 86.84(18) . .
N3 Cu1 O2W 85.66(19) . .
O1W Cu1 O2W 176.18(18) . .
N7 Cu1 Cu2 59.93(9) . .
N5 Cu1 Cu2 60.20(9) . .
N1 Cu1 Cu2 121.35(9) . .
N3 Cu1 Cu2 124.34(10) . .
O1W Cu1 Cu2 43.93(7) . .
O2W Cu1 Cu2 139.81(17) . .
N7 Cu1 Cu2 134.26(10) . 2_675
N5 Cu1 Cu2 133.53(10) . 2_675
N1 Cu1 Cu2 40.31(9) . 2_675
N3 Cu1 Cu2 39.78(9) . 2_675
O1W Cu1 Cu2 93.28(7) . 2_675
O2W Cu1 Cu2 82.97(17) . 2_675
Cu2 Cu1 Cu2 137.192(14) . 2_675
N6 Cu2 N8 91.68(13) . .
N6 Cu2 N4 93.41(13) . 2_674
N8 Cu2 N4 173.45(12) . 2_674
N6 Cu2 N2 170.26(12) . 2_674
N8 Cu2 N2 94.39(13) . 2_674
N4 Cu2 N2 80.03(12) 2_674 2_674
N6 Cu2 O1W 91.63(12) . .
N8 Cu2 O1W 90.94(12) . .
N4 Cu2 O1W 93.03(13) 2_674 .
N2 Cu2 O1W 95.87(12) 2_674 .
N6 Cu2 O1 83.2(3) . .
N8 Cu2 O1 91.4(4) . .
N4 Cu2 O1 85.1(3) 2_674 .
N2 Cu2 O1 89.1(3) 2_674 .
O1W Cu2 O1 174.4(4) . .
N6 Cu2 O1A 95.9(5) . .
N8 Cu2 O1A 83.0(3) . .
N4 Cu2 O1A 92.3(3) 2_674 .
N2 Cu2 O1A 77.3(5) 2_674 .
O1W Cu2 O1A 170.5(5) . .
O1 Cu2 O1A 15.0(4) . .
N6 Cu2 Cu1 60.27(9) . .
N8 Cu2 Cu1 59.94(8) . .
N4 Cu2 Cu1 126.38(9) 2_674 .
N2 Cu2 Cu1 129.47(9) 2_674 .
O1W Cu2 Cu1 47.53(8) . .
O1 Cu2 Cu1 130.2(2) . .
O1A Cu2 Cu1 132.8(4) . .
Cu2 O1W Cu1 88.54(10) . .
Cu2 O1W H1W1 108(3) . .
Cu1 O1W H1W1 129(3) . .
Cu2 O1W H1W2 115(3) . .
Cu1 O1W H1W2 119(3) . .
H1W1 O1W H1W2 97(3) . .
Cu1 O2W O7 109.5(3) . .
C4 N1 C1 116.5(3) . .
C4 N1 Cu1 113.1(2) . .
C1 N1 Cu1 130.4(3) . .
C4 N2 C3 115.9(3) . .
C4 N2 Cu2 112.8(2) . 2_675
C3 N2 Cu2 131.1(3) . 2_675
C5 N3 C6 116.7(3) . .
C5 N3 Cu1 113.2(2) . .
C6 N3 Cu1 130.1(3) . .
C5 N4 C8 116.9(3) . .
C5 N4 Cu2 113.6(2) . 2_675
C8 N4 Cu2 129.3(3) . 2_675
N1 C1 C2 121.2(4) . .
N1 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
C1 C2 C3 118.6(4) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
N2 C3 C2 121.2(4) . .
N2 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
N2 C4 N1 126.5(3) . .
N2 C4 C5 116.6(3) . .
N1 C4 C5 116.9(3) . .
N3 C5 N4 126.8(3) . .
N3 C5 C4 116.4(3) . .
N4 C5 C4 116.8(3) . .
N3 C6 C7 121.2(4) . .
N3 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C6 C7 C8 118.1(4) . .
C6 C7 H7 120.9 . .
C8 C7 H7 120.9 . .
N4 C8 C7 120.2(4) . .
N4 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C9 N5 N6 108.3(3) . .
C9 N5 Cu1 131.1(3) . .
N6 N5 Cu1 120.1(3) . .
C11 N6 N5 106.9(3) . .
C11 N6 Cu2 133.2(3) . .
N5 N6 Cu2 119.4(2) . .
N5 C9 C10 109.3(4) . .
N5 C9 H9 125.4 . .
C10 C9 H9 125.4 . .
C11 C10 C9 104.8(4) . .
C11 C10 H10 127.6 . .
C9 C10 H10 127.6 . .
N6 C11 C10 110.7(4) . .
N6 C11 H11 124.6 . .
C10 C11 H11 124.6 . .
C12 N7 N8 107.4(3) . .
C12 N7 Cu1 131.7(3) . .
N8 N7 Cu1 120.5(2) . .
C14 N8 N7 108.5(3) . .
C14 N8 Cu2 131.7(3) . .
N7 N8 Cu2 119.6(2) . .
N7 C12 C13 110.1(4) . .
N7 C12 H12 124.9 . .
C13 C12 H12 124.9 . .
C14 C13 C12 104.8(4) . .
C14 C13 H13 127.6 . .
C12 C13 H13 127.6 . .
N8 C14 C13 109.2(4) . .
N8 C14 H14 125.4 . .
C13 C14 H14 125.4 . .
O4A Cl1 O2A 119.4(12) . .
O4A Cl1 O3A 106.3(10) . .
O2A Cl1 O3A 101.4(13) . .
O4A Cl1 O3 78.2(10) . .
O2A Cl1 O3 108.8(16) . .
O3A Cl1 O3 29.3(10) . .
O4A Cl1 O1A 115.5(11) . .
O2A Cl1 O1A 104.1(11) . .
O3A Cl1 O1A 109.0(13) . .
O3 Cl1 O1A 130.6(13) . .
O4A Cl1 O4 41.4(9) . .
O2A Cl1 O4 127.0(15) . .
O3A Cl1 O4 129.7(13) . .
O3 Cl1 O4 110.5(9) . .
O1A Cl1 O4 74.8(9) . .
O4A Cl1 O1 142.7(11) . .
O2A Cl1 O1 90.3(10) . .
O3A Cl1 O1 87.5(11) . .
O3 Cl1 O1 115.3(8) . .
O1A Cl1 O1 28.9(8) . .
O4 Cl1 O1 103.4(7) . .
O4A Cl1 O2 98.8(11) . .
O2A Cl1 O2 21.0(12) . .
O3A Cl1 O2 113.6(16) . .
O3 Cl1 O2 110.5(9) . .
O1A Cl1 O2 113.3(12) . .
O4 Cl1 O2 109.6(9) . .
O1 Cl1 O2 107.2(7) . .
Cl1 O1 Cu2 134.8(7) . .
Cl1 O1A Cu2 130.3(10) . .
O7 Cl2 O6 121.0(10) . .
O7 Cl2 O7A 64.3(15) . .
O6 Cl2 O7A 143.6(15) . .
O7 Cl2 O8A 174.6(11) . .
O6 Cl2 O8A 56.2(11) . .
O7A Cl2 O8A 114.8(17) . .
O7 Cl2 O5 110.9(8) . .
O6 Cl2 O5 117.3(10) . .
O7A Cl2 O5 88.6(13) . .
O8A Cl2 O5 74.1(10) . .
O7 Cl2 O5A 70.3(12) . .
O6 Cl2 O5A 95.5(15) . .
O7A Cl2 O5A 118.1(16) . .
O8A Cl2 O5A 113.9(14) . .
O5 Cl2 O5A 70.6(11) . .
O7 Cl2 O6A 73.7(10) . .
O6 Cl2 O6A 59.6(10) . .
O7A Cl2 O6A 92.6(14) . .
O8A Cl2 O6A 101.2(12) . .
O5 Cl2 O6A 175.2(11) . .
O5A Cl2 O6A 112.8(12) . .
O7 Cl2 O8 100.9(11) . .
O6 Cl2 O8 98.7(12) . .
O7A Cl2 O8 47.8(14) . .
O8A Cl2 O8 75.7(13) . .
O5 Cl2 O8 103.7(11) . .
O5A Cl2 O8 165.7(14) . .
O6A Cl2 O8 73.9(13) . .
Cl2 O7 O2W 145.9(9) . .
O3A O3W O3 13.8(5) 4_566 4_566
O3A O3W O4A 132.9(9) 4_566 2_675
O3 O3W O4A 127.8(7) 4_566 2_675
O2 O4W O7A 128.5(6) 2_675 3_656
O2 O4W O8 108.1(6) 2_675 3_656
O7A O4W O8 22.9(6) 3_656 3_656
O2 O4W O2A 9.7(6) 2_675 2_675
O7A O4W O2A 131.3(7) 3_656 2_675
O8 O4W O2A 113.1(7) 3_656 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N7 1.956(3) .
Cu1 N5 1.956(3) .
Cu1 N1 2.068(3) .
Cu1 N3 2.077(3) .
Cu1 O1W 2.445(3) .
Cu1 O2W 2.476(5) .
Cu1 Cu2 3.3131(6) .
Cu1 Cu2 5.5442(7) 2_675
Cu2 N6 1.963(3) .
Cu2 N8 1.967(3) .
Cu2 N4 2.059(3) 2_674
Cu2 N2 2.089(3) 2_674
Cu2 O1W 2.299(3) .
Cu2 O1 2.651(10) .
Cu2 O1A 2.712(16) .
O1W H1W1 0.953(11) .
O1W H1W2 0.966(11) .
O2W O7 2.928(13) .
N1 C4 1.331(5) .
N1 C1 1.336(5) .
N2 C4 1.326(5) .
N2 C3 1.347(5) .
N2 Cu2 2.089(3) 2_675
N3 C5 1.325(5) .
N3 C6 1.338(5) .
N4 C5 1.329(5) .
N4 C8 1.339(6) .
N4 Cu2 2.059(3) 2_675
C1 C2 1.361(7) .
C1 H1 0.9300 .
C2 C3 1.368(6) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.473(5) .
C6 C7 1.376(7) .
C6 H6 0.9300 .
C7 C8 1.400(7) .
C7 H7 0.9300 .
C8 H8 0.9300 .
N5 C9 1.343(5) .
N5 N6 1.367(4) .
N6 C11 1.347(5) .
C9 C10 1.386(7) .
C9 H9 0.9300 .
C10 C11 1.364(7) .
C10 H10 0.9300 .
C11 H11 0.9300 .
N7 C12 1.334(5) .
N7 N8 1.348(4) .
N8 C14 1.344(5) .
C12 C13 1.375(7) .
C12 H12 0.9300 .
C13 C14 1.369(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
Cl1 O4A 1.352(11) .
Cl1 O2A 1.390(11) .
Cl1 O3A 1.403(13) .
Cl1 O3 1.404(5) .
Cl1 O1A 1.409(11) .
Cl1 O4 1.410(5) .
Cl1 O1 1.411(5) .
Cl1 O2 1.416(5) .
Cl2 O7 1.324(9) .
Cl2 O6 1.332(11) .
Cl2 O7A 1.344(14) .
Cl2 O8A 1.381(13) .
Cl2 O5 1.409(10) .
Cl2 O5A 1.432(15) .
Cl2 O6A 1.476(13) .
Cl2 O8 1.494(14) .
O3W O3A 2.94(2) 4_566
O3W O3 2.959(17) 4_566
O3W O4A 3.10(2) 2_675
O4W O2 2.811(15) 2_675
O4W O7A 2.90(3) 3_656
O4W O8 2.94(2) 3_656
O4W O2A 2.965(19) 2_675
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
O1W H1W1 O3W 0.953(11) 1.85(2) 2.746(11) 157(4)
O1W H1W2 O4W 0.966(11) 1.78(2) 2.701(10) 157(4)
