#------------------------------------------------------------------------------
#$Date: 2018-08-23 02:40:35 +0300 (Thu, 23 Aug 2018) $
#$Revision: 210075 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302399.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_4302399
loop_
_publ_author_name
'Tang, Jinkui'
'Costa, José Sánchez'
'Golobic, Amalija'
'Kozlevcar, Bojan'
'Robertazzi, Arturo'
'Vargiu, Attilio V.'
'Gamez, Patrick'
'Reedijk, Jan'
_publ_section_title
;
 Magnetic Coupling between Copper(II) Ions Mediated by Hydrogen-Bonded
 (Neutral) Water Molecules
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5473
_journal_page_last               5479
_journal_paper_doi               10.1021/ic900507w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C24 H26 Cl2 Cu2 N6 O13'
_chemical_formula_weight         804.5
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.624(1)
_cell_angle_beta                 100.981(1)
_cell_angle_gamma                93.776(1)
_cell_formula_units_Z            2
_cell_length_a                   8.1867(2)
_cell_length_b                   11.3618(2)
_cell_length_c                   17.3567(4)
_cell_measurement_reflns_used    6669
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     1522.47(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'XTAL3.4 (Hall et al., 1995)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .051
_diffrn_reflns_av_sigmaI/netI    .042
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28805
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinovski, Minor 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.012
_refine_diff_density_max         .647
_refine_diff_density_min         -.903
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.193
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .06
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .00005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .035
_refine_ls_wR_factor_ref         .034
_reflns_d_resolution_high        .771
_reflns_d_resolution_low         7.979
_reflns_Friedel_coverage         0
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              21
_reflns_limit_l_min              -22
_reflns_number_gt                5497
_reflns_number_total             6890
_reflns_threshold_expression     'F2   > 2.00 sig(F2  )'
_cod_duplicate_entry             4338566
_cod_data_source_file            ic900507w_si_002.cif
_cod_data_source_block           k1162k
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               4302399
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1A Cu Uani 0.47222(2) 0.13067(2) 0.38117(1) 1.000 0.0371(1) . .
Cl1 Cl Uani 0.08756(7) 0.17531(6) 0.28184(3) 1.000 0.0543(2) . .
O1A O Uani 0.35457(18) -0.03082(13) 0.34563(8) 1.000 0.0452(4) . .
O2A O Uani 0.57245(16) 0.10106(13) 0.28463(8) 1.000 0.0456(4) . .
O11 O Uani 0.0353(3) 0.1603(3) 0.35241(13) 1.000 0.0868(8) . .
O12 O Uani 0.2610(2) 0.2234(2) 0.30386(13) 1.000 0.0689(6) . .
O13 O Uani 0.0669(3) 0.0578(2) 0.22143(13) 1.000 0.0807(7) . .
O14 O Uani -0.0095(3) 0.2542(3) 0.24556(16) 1.000 0.0900(8) . .
N1A N Uani 0.41190(19) 0.15988(16) 0.48682(10) 1.000 0.0383(4) . .
N2A N Uani 0.4827(2) 0.27260(17) 0.53805(10) 1.000 0.0466(5) . .
N3A N Uani 0.59982(19) 0.29471(15) 0.43221(10) 1.000 0.0403(5) . .
C1A C Uani 0.2577(2) -0.08331(18) 0.38317(12) 1.000 0.0384(6) . .
C2A C Uani 0.2404(2) -0.03116(19) 0.46420(12) 1.000 0.0391(5) . .
C3A C Uani 0.1386(2) -0.0972(2) 0.49982(13) 1.000 0.0458(6) . .
C4A C Uani 0.0518(3) -0.2085(2) 0.45841(16) 1.000 0.0515(7) . .
C5A C Uani 0.0656(3) -0.2594(2) 0.37830(15) 1.000 0.0531(7) . .
C6A C Uani 0.1674(3) -0.1992(2) 0.34213(13) 1.000 0.0502(7) . .
C7A C Uani 0.3209(2) 0.0877(2) 0.51244(11) 1.000 0.0406(6) . .
C8A C Uani 0.5856(2) 0.34181(19) 0.50908(13) 1.000 0.0407(6) . .
C9A C Uani 0.6697(3) 0.4559(2) 0.55691(14) 1.000 0.0503(6) . .
C10A C Uani 0.7671(3) 0.5203(2) 0.52231(17) 1.000 0.0571(7) . .
C11A C Uani 0.7808(3) 0.4720(2) 0.44254(18) 1.000 0.0598(8) . .
C12A C Uani 0.6979(3) 0.3603(2) 0.39960(14) 1.000 0.0522(7) . .
Cu1B Cu Uani 0.23814(3) -0.08000(2) 0.09451(1) 1.000 0.0393(1) . .
O1B O Uani 0.39361(17) 0.06307(13) 0.13202(8) 1.000 0.0445(4) . .
O2B O Uani 0.3198(2) -0.13624(13) 0.19092(8) 1.000 0.0486(4) . .
N1B N Uani 0.1804(2) -0.05897(16) -0.01462(10) 1.000 0.0411(5) . .
N2B N Uani 0.0568(2) -0.14835(19) -0.06514(11) 1.000 0.0505(6) . .
N3B N Uani 0.0515(2) -0.21382(16) 0.04879(11) 1.000 0.0450(5) . .
C1B C Uani 0.4433(2) 0.13375(18) 0.08902(12) 1.000 0.0392(6) . .
C2B C Uani 0.3808(2) 0.11394(18) 0.00406(12) 1.000 0.0388(6) . .
C3B C Uani 0.4458(3) 0.1940(2) -0.03633(13) 1.000 0.0463(6) . .
C4B C Uani 0.5663(3) 0.2902(2) 0.00454(16) 1.000 0.0555(8) . .
C5B C Uani 0.6260(3) 0.3091(2) 0.08698(15) 1.000 0.0556(7) . .
C6B C Uani 0.5671(3) 0.2336(2) 0.12894(13) 1.000 0.0506(7) . .
C7B C Uani 0.2523(2) 0.0172(2) -0.04435(11) 1.000 0.0406(6) . .
C8B C Uani -0.0074(2) -0.2317(2) -0.03190(13) 1.000 0.0441(6) . .
C9B C Uani -0.1290(3) -0.3296(2) -0.07837(15) 1.000 0.0539(7) . .
C10B C Uani -0.1917(3) -0.4051(2) -0.03891(18) 1.000 0.0626(8) . .
C11B C Uani -0.1362(3) -0.3864(3) 0.0444(2) 1.000 0.0661(9) . .
C12B C Uani -0.0148(3) -0.2906(2) 0.08590(15) 1.000 0.0550(7) . .
Cl2 Cl Uani 0.43400(9) 0.38249(6) 0.76021(4) 1.000 0.0599(2) . .
O21 O Uani 0.5264(6) 0.3594(3) 0.82883(18) 1.000 0.1234(12) . .
O22 O Uani 0.2788(6) 0.4204(7) 0.7753(4) 1.000 0.189(2) . .
O23 O Uani 0.4011(4) 0.2744(2) 0.69449(14) 1.000 0.0987(9) . .
O24 O Uani 0.5181(10) 0.4779(4) 0.7405(3) 1.000 0.163(2) . .
O3 O Uani 0.7756(3) -0.0761(2) 0.2613(2) 1.000 0.0958(9) . .
H2A H Uiso 0.46224 0.29907 0.58780 1.000 0.0554 . .
H3A H Uiso 0.12896 -0.05984 0.55340 1.000 0.0613 . .
H4A H Uiso -0.01873 -0.25644 0.48616 1.000 0.0606 . .
H5A H Uiso 0.00340 -0.33688 0.34793 1.000 0.0532 . .
H6A H Uiso 0.17692 -0.23747 0.28752 1.000 0.0536 . .
H9A H Uiso 0.64443 0.48464 0.61104 1.000 0.0819 . .
H10A H Uiso 0.82796 0.59862 0.54754 1.000 0.0644 . .
H11A H Uiso 0.85797 0.51046 0.42050 1.000 0.0657 . .
H12A H Uiso 0.70913 0.32692 0.34458 1.000 0.0571 . .
H21A H Uiso 0.63368 0.04034 0.27758 1.000 0.0616 . .
H22A H Uiso 0.51020 0.10000 0.24330 1.000 0.0483 . .
H71A H Uiso 0.29857 0.11349 0.56427 1.000 0.0414 . .
H2B H Uiso 0.04352 -0.16437 -0.11994 1.000 0.0754 . .
H3B H Uiso 0.39508 0.18211 -0.09163 1.000 0.0602 . .
H4B H Uiso 0.61761 0.34490 -0.02636 1.000 0.0518 . .
H5B H Uiso 0.70041 0.37356 0.11335 1.000 0.0605 . .
H6B H Uiso 0.61088 0.24945 0.18629 1.000 0.0615 . .
H9B H Uiso -0.17331 -0.34208 -0.13922 1.000 0.0528 . .
H10B H Uiso -0.27506 -0.47172 -0.06881 1.000 0.0948 . .
H11B H Uiso -0.19166 -0.44735 0.07069 1.000 0.0739 . .
H12B H Uiso 0.03692 -0.27790 0.13829 1.000 0.0633 . .
H21B H Uiso 0.36989 -0.19615 0.18442 1.000 0.0513 . .
H22B H Uiso 0.34380 -0.09460 0.24290 1.000 0.0697 . .
H71B H Uiso 0.22185 0.01671 -0.09969 1.000 0.0424 . .
H31 H Uiso 0.76580 -0.14740 0.25680 1.000 0.0958 . .
H32 H Uiso 0.79430 -0.03800 0.31430 1.000 0.1665 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 48 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 52 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 26 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 12 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cu ? 0 4 .263 1.266 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 4 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Cu1A O2A 91.55(6) . . . yes
O1A Cu1A O12 96.02(7) . . . yes
O1A Cu1A N1A 91.91(7) . . . yes
O1A Cu1A N3A 172.61(6) . . . yes
O2A Cu1A O12 85.59(6) . . . yes
O2A Cu1A N1A 170.18(6) . . . yes
O2A Cu1A N3A 94.03(6) . . . yes
O12 Cu1A N1A 103.18(7) . . . yes
O12 Cu1A N3A 89.25(7) . . . yes
N1A Cu1A N3A 81.82(7) . . . yes
N1B Cu1B N3B 81.95(8) . . . yes
O1B Cu1B N1B 92.50(7) . . . yes
O1B Cu1B N3B 171.28(7) . . . yes
O1B Cu1B O2B 92.90(6) . . . yes
O2B Cu1B N3B 94.05(7) . . . yes
O2B Cu1B N1B 165.89(7) . . . yes
O11 Cl1 O14 111.50(16) . . . yes
O11 Cl1 O13 109.96(17) . . . yes
O11 Cl1 O12 108.82(14) . . . yes
O13 Cl1 O14 107.38(15) . . . yes
O12 Cl1 O13 108.83(14) . . . yes
O12 Cl1 O14 110.32(16) . . . yes
O21 Cl2 O23 109.85(18) . . . yes
O22 Cl2 O24 107.0(4) . . . yes
O23 Cl2 O24 111.1(2) . . . yes
O21 Cl2 O24 110.4(3) . . . yes
O21 Cl2 O22 110.0(3) . . . yes
O22 Cl2 O23 108.5(3) . . . yes
Cu1A O1A C1A 128.22(13) . . . yes
Cu1A O12 Cl1 122.08(13) . . . yes
H21A O2A H22A 111.13 . . . no
Cu1A O2A H22A 115.03 . . . no
Cu1A O2A H21A 116.66 . . . no
Cu1B O1B C1B 127.91(12) . . . yes
Cu1B O2B H22B 129.28 . . . no
H21B O2B H22B 109.95 . . . no
Cu1B O2B H21B 116.97 . . . no
H31 O3 H32 107.45 . . . no
Cu1A N1A C7A 128.18(15) . . . yes
Cu1A N1A N2A 112.22(13) . . . yes
N2A N1A C7A 119.59(17) . . . yes
N1A N2A C8A 116.81(16) . . . yes
Cu1A N3A C12A 128.22(14) . . . yes
Cu1A N3A C8A 113.22(14) . . . yes
C8A N3A C12A 118.55(18) . . . yes
N1A N2A H2A 121.67 . . . no
C8A N2A H2A 121.52 . . . no
Cu1B N1B C7B 128.16(14) . . . yes
Cu1B N1B N2B 112.03(14) . . . yes
N2B N1B C7B 119.44(17) . . . yes
N1B N2B C8B 117.13(17) . . . yes
C8B N3B C12B 118.12(19) . . . yes
Cu1B N3B C12B 129.05(16) . . . yes
Cu1B N3B C8B 112.72(14) . . . yes
C8B N2B H2B 120.20 . . . no
N1B N2B H2B 119.97 . . . no
O1A C1A C6A 119.07(18) . . . yes
O1A C1A C2A 123.92(18) . . . yes
C2A C1A C6A 116.99(18) . . . no
C3A C2A C7A 117.52(18) . . . no
C1A C2A C7A 123.09(18) . . . no
C1A C2A C3A 119.39(19) . . . no
C2A C3A C4A 122.3(2) . . . no
C3A C4A C5A 118.7(2) . . . no
C4A C5A C6A 120.7(2) . . . no
C1A C6A C5A 121.9(2) . . . no
N1A C7A C2A 124.26(17) . . . yes
N3A C8A C9A 122.31(19) . . . yes
N2A C8A C9A 121.83(19) . . . yes
N2A C8A N3A 115.86(19) . . . yes
C8A C9A C10A 117.9(2) . . . no
C9A C10A C11A 119.8(2) . . . no
C10A C11A C12A 119.6(2) . . . no
N3A C12A C11A 121.9(2) . . . yes
C4A C3A H3A 120.39 . . . no
C2A C3A H3A 117.32 . . . no
C5A C4A H4A 120.22 . . . no
C3A C4A H4A 120.99 . . . no
C4A C5A H5A 119.75 . . . no
C6A C5A H5A 119.53 . . . no
C5A C6A H6A 118.88 . . . no
C1A C6A H6A 119.24 . . . no
N1A C7A H71A 119.92 . . . no
C2A C7A H71A 115.72 . . . no
C8A C9A H9A 115.77 . . . no
C10A C9A H9A 126.13 . . . no
C11A C10A H10A 114.08 . . . no
C9A C10A H10A 126.09 . . . no
C10A C11A H11A 120.37 . . . no
C12A C11A H11A 119.51 . . . no
C11A C12A H12A 119.13 . . . no
N3A C12A H12A 119.01 . . . no
C2B C1B C6B 117.70(18) . . . no
O1B C1B C6B 118.50(18) . . . yes
O1B C1B C2B 123.80(18) . . . yes
C1B C2B C3B 119.03(18) . . . no
C1B C2B C7B 123.88(18) . . . no
C3B C2B C7B 117.08(18) . . . no
C2B C3B C4B 121.6(2) . . . no
C3B C4B C5B 119.0(2) . . . no
C4B C5B C6B 121.5(2) . . . no
C1B C6B C5B 121.1(2) . . . no
N1B C7B C2B 123.08(17) . . . yes
N3B C8B C9B 122.3(2) . . . yes
N2B C8B N3B 115.69(19) . . . yes
N2B C8B C9B 122.0(2) . . . yes
C8B C9B C10B 117.8(2) . . . no
C9B C10B C11B 120.9(3) . . . no
C10B C11B C12B 118.4(3) . . . no
N3B C12B C11B 122.5(2) . . . yes
C2B C3B H3B 116.61 . . . no
C4B C3B H3B 121.54 . . . no
C3B C4B H4B 120.74 . . . no
C5B C4B H4B 120.10 . . . no
C6B C5B H5B 120.02 . . . no
C4B C5B H5B 118.41 . . . no
C1B C6B H6B 119.46 . . . no
C5B C6B H6B 119.45 . . . no
C2B C7B H71B 114.24 . . . no
N1B C7B H71B 122.63 . . . no
C8B C9B H9B 121.74 . . . no
C10B C9B H9B 120.46 . . . no
C9B C10B H10B 119.53 . . . no
C11B C10B H10B 119.58 . . . no
C10B C11B H11B 116.54 . . . no
C12B C11B H11B 125.02 . . . no
N3B C12B H12B 113.23 . . . no
C11B C12B H12B 123.91 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A O1A 1.9090(15) . . yes
Cu1A O2A 1.9671(13) . . yes
Cu1A O12 2.444(2) . . yes
Cu1A N1A 1.9432(16) . . yes
Cu1A N3A 1.9766(17) . . yes
Cu1B O2B 1.9559(14) . . yes
Cu1B N1B 1.9418(17) . . yes
Cu1B O1B 1.8878(15) . . yes
Cu1B N3B 1.9746(18) . . yes
Cl1 O11 1.417(2) . . yes
Cl1 O12 1.4305(19) . . yes
Cl1 O14 1.421(3) . . yes
Cl1 O13 1.451(2) . . yes
Cl2 O23 1.419(2) . . yes
Cl2 O24 1.395(6) . . yes
Cl2 O22 1.418(5) . . yes
Cl2 O21 1.379(4) . . yes
O1A C1A 1.319(2) . . yes
O2A H21A 0.8766 . . no
O2A H22A 0.7937 . . no
O1B C1B 1.320(2) . . yes
O2B H21B 0.8123 . . no
O2B H22B 0.8838 . . no
O3 H32 0.8908 . . no
O3 H31 0.7911 . . no
N1A C7A 1.287(3) . . yes
N1A N2A 1.378(3) . . yes
N2A C8A 1.362(3) . . yes
N3A C12A 1.352(3) . . yes
N3A C8A 1.337(3) . . yes
N2A H2A 0.8915 . . no
N1B N2B 1.379(3) . . yes
N1B C7B 1.279(3) . . yes
N2B C8B 1.353(3) . . yes
N3B C12B 1.351(3) . . yes
N3B C8B 1.350(3) . . yes
N2B H2B 0.9057 . . no
C1A C2A 1.420(3) . . no
C1A C6A 1.409(3) . . no
C2A C7A 1.436(3) . . no
C2A C3A 1.410(3) . . no
C3A C4A 1.360(3) . . no
C4A C5A 1.394(4) . . no
C5A C6A 1.378(3) . . no
C8A C9A 1.402(3) . . no
C9A C10A 1.364(3) . . no
C10A C11A 1.384(4) . . no
C11A C12A 1.358(3) . . no
C3A H3A 0.9404 . . no
C4A H4A 1.0291 . . no
C5A H5A 0.9573 . . no
C6A H6A 0.9582 . . no
C7A H71A 0.9301 . . no
C9A H9A 0.9799 . . no
C10A H10A 0.9453 . . no
C11A H11A 0.9362 . . no
C12A H12A 0.9589 . . no
C1B C6B 1.407(3) . . no
C1B C2B 1.420(3) . . no
C2B C3B 1.415(3) . . no
C2B C7B 1.437(3) . . no
C3B C4B 1.368(3) . . no
C4B C5B 1.377(4) . . no
C5B C6B 1.376(3) . . no
C8B C9B 1.405(3) . . no
C9B C10B 1.357(4) . . no
C10B C11B 1.387(4) . . no
C11B C12B 1.371(4) . . no
C3B H3B 0.9419 . . no
C4B H4B 1.0345 . . no
C5B H5B 0.8847 . . no
C6B H6B 0.9575 . . no
C7B H71B 0.9438 . . no
C9B H9B 1.0192 . . no
C10B H10B 0.9522 . . no
C11B H11B 1.0445 . . no
C12B H12B 0.8978 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2A Cu1A O1A C1A 177.46(16) . . . . no
O12 Cu1A O1A C1A -96.81(16) . . . . no
N1A Cu1A O1A C1A 6.66(16) . . . . no
O1A Cu1A O12 Cl1 26.87(14) . . . . no
O2A Cu1A O12 Cl1 117.96(14) . . . . no
N1A Cu1A O12 Cl1 -66.52(15) . . . . no
N3A Cu1A O12 Cl1 -147.94(14) . . . . no
O1A Cu1A N1A N2A 176.92(13) . . . . no
O1A Cu1A N1A C7A -1.60(18) . . . . no
O12 Cu1A N1A N2A -86.45(13) . . . . no
O12 Cu1A N1A C7A 95.04(18) . . . . no
N3A Cu1A N1A N2A 0.85(13) . . . . no
N3A Cu1A N1A C7A -177.67(18) . . . . no
O2A Cu1A N3A C8A -170.26(14) . . . . no
O2A Cu1A N3A C12A 8.46(19) . . . . no
O12 Cu1A N3A C8A 104.21(14) . . . . no
O12 Cu1A N3A C12A -77.07(19) . . . . no
N1A Cu1A N3A C8A 0.78(14) . . . . no
N1A Cu1A N3A C12A 179.50(19) . . . . no
O2B Cu1B N3B C8B -160.10(14) . . . . no
O1B Cu1B N1B C7B 9.39(19) . . . . no
N3B Cu1B N1B N2B -4.49(13) . . . . no
N3B Cu1B N1B C7B -177.37(19) . . . . no
N1B Cu1B O1B C1B -6.07(16) . . . . no
O1B Cu1B N1B N2B -177.73(13) . . . . no
O2B Cu1B O1B C1B 160.90(16) . . . . no
O2B Cu1B N3B C12B 15.9(2) . . . . no
N1B Cu1B N3B C8B 6.30(14) . . . . no
N1B Cu1B N3B C12B -177.7(2) . . . . no
O11 Cl1 O12 Cu1A 50.8(2) . . . . no
O14 Cl1 O12 Cu1A 173.40(14) . . . . no
O13 Cl1 O12 Cu1A -69.04(16) . . . . no
Cu1A O1A C1A C6A 173.05(15) . . . . no
Cu1A O1A C1A C2A -8.3(3) . . . . no
Cu1B O1B C1B C2B 1.9(3) . . . . no
Cu1B O1B C1B C6B -177.08(15) . . . . no
N2A N1A C7A C2A 179.58(17) . . . . no
C7A N1A N2A C8A 176.26(18) . . . . no
Cu1A N1A N2A C8A -2.4(2) . . . . no
Cu1A N1A C7A C2A -2.0(3) . . . . no
N1A N2A C8A N3A 3.2(3) . . . . no
N1A N2A C8A C9A -177.47(19) . . . . no
Cu1A N3A C8A C9A 178.32(17) . . . . no
C12A N3A C8A N2A 178.82(19) . . . . no
C12A N3A C8A C9A -0.5(3) . . . . no
Cu1A N3A C12A C11A -178.97(18) . . . . no
Cu1A N3A C8A N2A -2.3(2) . . . . no
C8A N3A C12A C11A -0.3(3) . . . . no
Cu1B N1B C7B C2B -8.3(3) . . . . no
C7B N1B N2B C8B 175.65(19) . . . . no
N2B N1B C7B C2B 179.26(18) . . . . no
Cu1B N1B N2B C8B 2.1(2) . . . . no
N1B N2B C8B C9B -177.42(19) . . . . no
N1B N2B C8B N3B 3.3(3) . . . . no
Cu1B N3B C8B N2B -7.0(2) . . . . no
C12B N3B C8B C9B -2.7(3) . . . . no
C8B N3B C12B C11B 1.3(3) . . . . no
Cu1B N3B C12B C11B -174.5(2) . . . . no
Cu1B N3B C8B C9B 173.76(17) . . . . no
C12B N3B C8B N2B 176.58(19) . . . . no
O1A C1A C6A C5A 179.3(2) . . . . no
C6A C1A C2A C3A 1.2(3) . . . . no
O1A C1A C2A C3A -177.46(18) . . . . no
C6A C1A C2A C7A -178.11(19) . . . . no
O1A C1A C2A C7A 3.2(3) . . . . no
C2A C1A C6A C5A 0.5(3) . . . . no
C1A C2A C7A N1A 2.1(3) . . . . no
C7A C2A C3A C4A 177.5(2) . . . . no
C1A C2A C3A C4A -1.9(3) . . . . no
C3A C2A C7A N1A -177.26(19) . . . . no
C2A C3A C4A C5A 0.7(3) . . . . no
C3A C4A C5A C6A 1.1(4) . . . . no
C4A C5A C6A C1A -1.7(4) . . . . no
N2A C8A C9A C10A -178.5(2) . . . . no
N3A C8A C9A C10A 0.9(3) . . . . no
C8A C9A C10A C11A -0.3(4) . . . . no
C9A C10A C11A C12A -0.5(4) . . . . no
C10A C11A C12A N3A 0.8(4) . . . . no
O1B C1B C2B C7B 2.2(3) . . . . no
C6B C1B C2B C3B 0.4(3) . . . . no
O1B C1B C2B C3B -178.59(19) . . . . no
C6B C1B C2B C7B -178.80(19) . . . . no
O1B C1B C6B C5B 178.8(2) . . . . no
C2B C1B C6B C5B -0.3(3) . . . . no
C7B C2B C3B C4B 178.9(2) . . . . no
C1B C2B C7B N1B 1.2(3) . . . . no
C3B C2B C7B N1B -178.0(2) . . . . no
C1B C2B C3B C4B -0.4(3) . . . . no
C2B C3B C4B C5B 0.2(4) . . . . no
C3B C4B C5B C6B -0.1(4) . . . . no
C4B C5B C6B C1B 0.1(4) . . . . no
N3B C8B C9B C10B 2.3(3) . . . . no
N2B C8B C9B C10B -176.9(2) . . . . no
C8B C9B C10B C11B -0.5(4) . . . . no
C9B C10B C11B C12B -0.8(4) . . . . no
C10B C11B C12B N3B 0.4(4) . . . . no
