#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:26:03 +0100 (vie 25 de mar de 2016) $
#$Revision: 179721 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002379.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_7002379
loop_
_publ_author_name
'Roy, Somnath'
'Mandal, Tarak Nath'
'Barik, Anil Kumar'
'Gupta, Samik'
'Fallah, Mohamed Salah El'
'Tercero, Javier'
'Butcher, Ray J.'
'Kar, Susanta Kumar'
_publ_section_title
;
 Ferro- and anti-ferromagnetically coupled tetracopper(II) 2 × 2
 homoleptic rectangular grids supported by both μ-O and μ-(N-N)
 bridges derived from a new pyrazole based polydentate Schiff base
 ligand--magneto-structural correlations and DFT calculation
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8215
_journal_page_last               8226
_journal_paper_doi               10.1039/b908823g
_journal_year                    2009
_chemical_formula_moiety
;
C48 H48 Cl2 Cu4 N20 O12, 2(Cl O4)
;
_chemical_formula_sum            'C48 H48 Cl4 Cu4 N20 O20'
_chemical_formula_weight         1621.02
_chemical_name_systematic
;
?
;
_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                 102.945(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5094(9)
_cell_length_b                   12.7620(9)
_cell_length_c                   23.3858(15)
_cell_measurement_reflns_used    5474
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.31
_cell_volume                     3638.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22896
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.7246
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8799
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0555
_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)+(0.0724P)²+1.3689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                5699
_reflns_number_total             8799
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b908823g.txt
_cod_data_source_block           matrixm
_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_database_code               7002379
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 0.65190(4) 0.64183(4) 0.428262(18) 0.02350(13) Uani 1 1 d . . .
Cu2 Cu 0.46183(4) 0.31427(4) 0.42693(2) 0.02710(13) Uani 1 1 d . . .
Cl1 Cl 0.54787(9) 0.25881(8) 0.28722(4) 0.0436(3) Uani 1 1 d D . .
Cl2 Cl 0.90687(10) 0.20757(11) 0.67270(6) 0.0625(4) Uani 1 1 d D . .
O1A O 0.5981(2) 0.7235(2) 0.48841(11) 0.0270(6) Uani 1 1 d . . .
O1B O 0.6145(2) 0.3366(2) 0.47576(11) 0.0321(7) Uani 1 1 d . . .
O11 O 0.57324(19) 0.28210(19) 0.34893(8) 0.0394(7) Uani 1 1 d D . .
O12 O 0.5063(2) 0.15378(16) 0.27840(11) 0.0651(12) Uani 1 1 d D . .
O13 O 0.64510(18) 0.2685(2) 0.26489(10) 0.0562(10) Uani 1 1 d D . .
O14 O 0.4662(2) 0.3308(2) 0.25727(11) 0.0782(14) Uani 1 1 d D . .
O21A O 0.9301(4) 0.2884(3) 0.71640(18) 0.108(2) Uani 0.726(5) 1 d PDU A 1
O22A O 0.8981(4) 0.1086(2) 0.70036(19) 0.0787(18) Uani 0.726(5) 1 d PDU A 1
O23A O 0.8060(2) 0.2306(4) 0.63177(17) 0.089(2) Uani 0.726(5) 1 d PDU A 1
O24A O 0.9945(3) 0.2027(4) 0.64216(19) 0.091(2) Uani 0.726(5) 1 d PDU A 1
O21B O 0.8454(7) 0.1940(11) 0.7173(3) 0.091(3) Uani 0.274(5) 1 d PDU A 2
O22B O 0.9913(7) 0.1295(7) 0.6798(5) 0.089(4) Uani 0.274(5) 1 d PDU A 2
O23B O 0.9555(9) 0.3099(4) 0.6781(5) 0.111(5) Uani 0.274(5) 1 d PDU A 2
O24B O 0.8347(7) 0.1968(9) 0.6160(2) 0.059(4) Uani 0.274(5) 1 d PDU A 2
N1A N 0.6948(2) 0.6156(3) 0.35222(12) 0.0249(7) Uani 1 1 d . . .
N2A N 0.6915(3) 0.7824(3) 0.41081(13) 0.0251(7) Uani 1 1 d . . .
N3A N 0.6783(3) 0.8619(3) 0.44900(13) 0.0263(7) Uani 1 1 d . . .
N4A N 0.5549(3) 0.8392(3) 0.57174(14) 0.0322(8) Uani 1 1 d . . .
N5A N 0.5439(3) 0.9130(3) 0.61121(13) 0.0305(8) Uani 1 1 d . . .
H5AA H 0.5128 0.9016 0.6409 0.037 Uiso 1 1 calc R . .
N1B N 0.3120(3) 0.3477(3) 0.37764(13) 0.0286(7) Uani 1 1 d . . .
N2B N 0.4809(2) 0.4612(2) 0.41307(12) 0.0217(6) Uani 1 1 d . . .
N3B N 0.5812(2) 0.5047(2) 0.43868(12) 0.0222(6) Uani 1 1 d . . .
N4B N 0.7828(3) 0.5637(3) 0.49102(14) 0.0345(8) Uani 1 1 d . . .
N5B N 0.8843(3) 0.5769(4) 0.52417(15) 0.0478(11) Uani 1 1 d . . .
H5BA H 0.9228 0.6347 0.5250 0.057 Uiso 1 1 calc R . .
C1A C 0.7000(3) 0.5235(3) 0.32574(16) 0.0279(8) Uani 1 1 d . . .
H1AA H 0.6712 0.4630 0.3406 0.034 Uiso 1 1 calc R . .
C2A C 0.7465(3) 0.5132(4) 0.27688(16) 0.0321(9) Uani 1 1 d . . .
H2AA H 0.7498 0.4470 0.2588 0.039 Uiso 1 1 calc R . .
C3A C 0.7875(3) 0.6016(4) 0.25563(17) 0.0336(9) Uani 1 1 d . . .
H3AA H 0.8200 0.5970 0.2227 0.040 Uiso 1 1 calc R . .
C4A C 0.7811(3) 0.6964(3) 0.28249(16) 0.0297(9) Uani 1 1 d . . .
H4AA H 0.8083 0.7579 0.2678 0.036 Uiso 1 1 calc R . .
C5A C 0.7350(3) 0.7020(3) 0.33089(15) 0.0237(8) Uani 1 1 d . . .
C6A C 0.7268(3) 0.7997(3) 0.36349(16) 0.0276(8) Uani 1 1 d . . .
C7A C 0.7566(4) 0.9041(4) 0.34363(18) 0.0397(10) Uani 1 1 d . . .
H7AA H 0.7414 0.9582 0.3705 0.060 Uiso 1 1 calc R . .
H7AB H 0.7131 0.9180 0.3040 0.060 Uiso 1 1 calc R . .
H7AC H 0.8347 0.9050 0.3433 0.060 Uiso 1 1 calc R . .
C8A C 0.6280(3) 0.8208(3) 0.48743(16) 0.0257(8) Uani 1 1 d . . .
C9A C 0.6049(3) 0.8882(3) 0.53433(15) 0.0246(8) Uani 1 1 d . . .
C10A C 0.6258(3) 0.9921(3) 0.55074(16) 0.0273(8) Uani 1 1 d . . .
H10A H 0.6609 1.0430 0.5316 0.033 Uiso 1 1 calc R . .
C11A C 0.5856(3) 1.0061(3) 0.60026(16) 0.0264(8) Uani 1 1 d . . .
C12A C 0.5828(3) 1.0981(3) 0.63881(18) 0.0344(9) Uani 1 1 d . . .
H12A H 0.5548 1.0765 0.6729 0.052 Uiso 1 1 calc R . .
H12B H 0.5347 1.1521 0.6169 0.052 Uiso 1 1 calc R . .
H12C H 0.6570 1.1264 0.6520 0.052 Uiso 1 1 calc R . .
C1B C 0.2240(4) 0.2855(4) 0.36409(18) 0.0369(10) Uani 1 1 d . . .
H1BA H 0.2290 0.2160 0.3790 0.044 Uiso 1 1 calc R . .
C2B C 0.1263(4) 0.3190(4) 0.3292(2) 0.0449(12) Uani 1 1 d . . .
H2BA H 0.0648 0.2734 0.3207 0.054 Uiso 1 1 calc R . .
C3B C 0.1186(3) 0.4183(4) 0.30687(19) 0.0432(12) Uani 1 1 d . . .
H3BA H 0.0524 0.4414 0.2816 0.052 Uiso 1 1 calc R . .
C4B C 0.2083(3) 0.4855(4) 0.32137(18) 0.0365(10) Uani 1 1 d . . .
H4BA H 0.2043 0.5552 0.3068 0.044 Uiso 1 1 calc R . .
C5B C 0.3041(3) 0.4477(3) 0.35779(15) 0.0254(8) Uani 1 1 d . . .
C6B C 0.4033(3) 0.5143(3) 0.37868(15) 0.0239(8) Uani 1 1 d . . .
C7B C 0.4083(4) 0.6258(3) 0.3630(2) 0.0417(11) Uani 1 1 d . . .
H7BA H 0.4390 0.6666 0.3983 0.063 Uiso 1 1 calc R . .
H7BB H 0.3342 0.6511 0.3455 0.063 Uiso 1 1 calc R . .
H7BC H 0.4548 0.6338 0.3347 0.063 Uiso 1 1 calc R . .
C8B C 0.6433(3) 0.4298(3) 0.47068(15) 0.0264(8) Uani 1 1 d . . .
C9B C 0.7542(3) 0.4663(4) 0.50174(15) 0.0322(10) Uani 1 1 d . . .
C10B C 0.8373(4) 0.4168(5) 0.54227(19) 0.0518(15) Uani 1 1 d . . .
H10B H 0.8373 0.3476 0.5572 0.062 Uiso 1 1 calc R . .
C11B C 0.9201(4) 0.4909(5) 0.55600(19) 0.0556(16) Uani 1 1 d . . .
C12B C 1.0307(4) 0.4887(7) 0.5968(2) 0.089(3) Uani 1 1 d . . .
H12D H 1.0858 0.5145 0.5763 0.134 Uiso 1 1 calc R . .
H12E H 1.0487 0.4166 0.6100 0.134 Uiso 1 1 calc R . .
H12F H 1.0302 0.5334 0.6308 0.134 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
N2A Cu1 O1A 78.79(12) . . ?
N2A Cu1 N1A 80.48(13) . . ?
O1A Cu1 N1A 156.93(12) . . ?
N2A Cu1 N3B 168.81(13) . . ?
O1A Cu1 N3B 98.25(11) . . ?
N1A Cu1 N3B 100.15(13) . . ?
N2A Cu1 N4B 112.20(14) . . ?
O1A Cu1 N4B 94.92(12) . . ?
N1A Cu1 N4B 102.22(13) . . ?
N3B Cu1 N4B 78.70(13) . . ?
N2B Cu2 N4A 170.90(12) . 3_666 ?
N2B Cu2 O1B 79.66(12) . . ?
N4A Cu2 O1B 102.85(14) 3_666 . ?
N2B Cu2 N1B 80.31(13) . . ?
N4A Cu2 N1B 97.53(15) 3_666 . ?
O1B Cu2 N1B 159.61(13) . . ?
N2B Cu2 O1A 114.95(11) . 3_666 ?
N4A Cu2 O1A 73.98(11) 3_666 3_666 ?
O1B Cu2 O1A 89.55(10) . 3_666 ?
N1B Cu2 O1A 95.47(11) . 3_666 ?
O13 Cl1 O14 109.69(8) . . ?
O13 Cl1 O12 109.75(8) . . ?
O14 Cl1 O12 109.43(8) . . ?
O13 Cl1 O11 109.49(8) . . ?
O14 Cl1 O11 109.29(8) . . ?
O12 Cl1 O11 109.18(8) . . ?
O23A Cl2 O22B 137.3(5) . . ?
O23A Cl2 O24B 28.8(4) . . ?
O22B Cl2 O24B 109.61(11) . . ?
O23A Cl2 O22A 109.69(8) . . ?
O22B Cl2 O22A 57.6(5) . . ?
O24B Cl2 O22A 103.7(5) . . ?
O23A Cl2 O23B 99.5(5) . . ?
O22B Cl2 O23B 109.60(11) . . ?
O24B Cl2 O23B 109.61(11) . . ?
O22A Cl2 O23B 146.7(5) . . ?
O23A Cl2 O21A 109.64(8) . . ?
O22B Cl2 O21A 113.0(5) . . ?
O24B Cl2 O21A 135.4(5) . . ?
O22A Cl2 O21A 109.59(8) . . ?
O23B Cl2 O21A 43.0(5) . . ?
O23A Cl2 O24A 109.42(8) . . ?
O22B Cl2 O24A 53.4(5) . . ?
O24B Cl2 O24A 85.9(4) . . ?
O22A Cl2 O24A 109.28(8) . . ?
O23B Cl2 O24A 74.2(5) . . ?
O21A Cl2 O24A 109.21(8) . . ?
O23A Cl2 O21B 88.6(4) . . ?
O22B Cl2 O21B 109.35(11) . . ?
O24B Cl2 O21B 109.35(11) . . ?
O22A Cl2 O21B 57.3(5) . . ?
O23B Cl2 O21B 109.30(11) . . ?
O21A Cl2 O21B 68.0(5) . . ?
O24A Cl2 O21B 161.1(5) . . ?
C8A O1A Cu1 110.2(2) . . ?
C8A O1A Cu2 111.3(2) . 3_666 ?
Cu1 O1A Cu2 136.16(13) . 3_666 ?
C8B O1B Cu2 109.6(2) . . ?
C1A N1A C5A 119.0(3) . . ?
C1A N1A Cu1 127.6(3) . . ?
C5A N1A Cu1 112.8(2) . . ?
C6A N2A N3A 122.6(3) . . ?
C6A N2A Cu1 119.4(3) . . ?
N3A N2A Cu1 118.1(2) . . ?
C8A N3A N2A 107.1(3) . . ?
C9A N4A N5A 104.9(3) . . ?
C9A N4A Cu2 122.8(3) . 3_666 ?
N5A N4A Cu2 131.0(3) . 3_666 ?
C11A N5A N4A 112.5(3) . . ?
C11A N5A H5AA 123.7 . . ?
N4A N5A H5AA 123.7 . . ?
C1B N1B C5B 119.0(4) . . ?
C1B N1B Cu2 128.4(3) . . ?
C5B N1B Cu2 112.6(2) . . ?
C6B N2B N3B 122.5(3) . . ?
C6B N2B Cu2 120.5(3) . . ?
N3B N2B Cu2 117.0(2) . . ?
C8B N3B N2B 108.0(3) . . ?
C8B N3B Cu1 118.2(3) . . ?
N2B N3B Cu1 133.1(2) . . ?
C9B N4B N5B 105.5(4) . . ?
C9B N4B Cu1 111.1(3) . . ?
N5B N4B Cu1 143.4(3) . . ?
N4B N5B C11B 111.9(5) . . ?
N4B N5B H5BA 124.1 . . ?
C11B N5B H5BA 124.1 . . ?
N1A C1A C2A 122.2(4) . . ?
N1A C1A H1AA 118.9 . . ?
C2A C1A H1AA 118.9 . . ?
C3A C2A C1A 118.3(4) . . ?
C3A C2A H2AA 120.8 . . ?
C1A C2A H2AA 120.8 . . ?
C4A C3A C2A 119.4(4) . . ?
C4A C3A H3AA 120.3 . . ?
C2A C3A H3AA 120.3 . . ?
C3A C4A C5A 119.9(4) . . ?
C3A C4A H4AA 120.1 . . ?
C5A C4A H4AA 120.1 . . ?
N1A C5A C4A 121.1(4) . . ?
N1A C5A C6A 115.0(3) . . ?
C4A C5A C6A 123.8(4) . . ?
N2A C6A C5A 111.9(3) . . ?
N2A C6A C7A 125.1(4) . . ?
C5A C6A C7A 123.0(3) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O1A C8A N3A 125.2(3) . . ?
O1A C8A C9A 116.1(3) . . ?
N3A C8A C9A 118.7(4) . . ?
N4A C9A C10A 110.6(3) . . ?
N4A C9A C8A 114.4(3) . . ?
C10A C9A C8A 135.0(4) . . ?
C11A C10A C9A 105.9(3) . . ?
C11A C10A H10A 127.0 . . ?
C9A C10A H10A 127.0 . . ?
N5A C11A C10A 106.1(3) . . ?
N5A C11A C12A 121.3(3) . . ?
C10A C11A C12A 132.6(4) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N1B C1B C2B 122.0(5) . . ?
N1B C1B H1BA 119.0 . . ?
C2B C1B H1BA 119.0 . . ?
C3B C2B C1B 119.5(4) . . ?
C3B C2B H2BA 120.3 . . ?
C1B C2B H2BA 120.3 . . ?
C2B C3B C4B 119.6(4) . . ?
C2B C3B H3BA 120.2 . . ?
C4B C3B H3BA 120.2 . . ?
C5B C4B C3B 118.2(5) . . ?
C5B C4B H4BA 120.9 . . ?
C3B C4B H4BA 120.9 . . ?
N1B C5B C4B 121.6(4) . . ?
N1B C5B C6B 115.6(3) . . ?
C4B C5B C6B 122.8(4) . . ?
N2B C6B C7B 126.1(4) . . ?
N2B C6B C5B 110.8(3) . . ?
C7B C6B C5B 123.0(3) . . ?
C6B C7B H7BA 109.5 . . ?
C6B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C6B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
O1B C8B N3B 125.6(4) . . ?
O1B C8B C9B 120.4(4) . . ?
N3B C8B C9B 114.0(4) . . ?
N4B C9B C10B 111.2(4) . . ?
N4B C9B C8B 117.4(3) . . ?
C10B C9B C8B 131.4(5) . . ?
C11B C10B C9B 104.6(5) . . ?
C11B C10B H10B 127.7 . . ?
C9B C10B H10B 127.7 . . ?
N5B C11B C10B 106.8(4) . . ?
N5B C11B C12B 121.0(6) . . ?
C10B C11B C12B 132.2(6) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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 N2A 1.930(3) . ?
Cu1 O1A 1.985(3) . ?
Cu1 N1A 1.998(3) . ?
Cu1 N3B 2.000(3) . ?
Cu1 N4B 2.180(3) . ?
Cu2 N2B 1.926(3) . ?
Cu2 N4A 1.971(3) 3_666 ?
Cu2 O1B 2.013(3) . ?
Cu2 N1B 2.014(3) . ?
Cu2 O1A 2.319(2) 3_666 ?
Cl1 O13 1.4325(16) . ?
Cl1 O14 1.4350(16) . ?
Cl1 O12 1.4357(16) . ?
Cl1 O11 1.4377(16) . ?
Cl2 O23A 1.4329(16) . ?
Cl2 O22B 1.4339(17) . ?
Cl2 O24B 1.4341(17) . ?
Cl2 O22A 1.4343(16) . ?
Cl2 O23B 1.4344(17) . ?
Cl2 O21A 1.4350(15) . ?
Cl2 O24A 1.4379(16) . ?
Cl2 O21B 1.439(2) . ?
O1A C8A 1.299(5) . ?
O1A Cu2 2.319(2) 3_666 ?
O1B C8B 1.256(5) . ?
N1A C1A 1.337(5) . ?
N1A C5A 1.353(5) . ?
N2A C6A 1.299(5) . ?
N2A N3A 1.385(4) . ?
N3A C8A 1.316(5) . ?
N4A C9A 1.338(5) . ?
N4A N5A 1.347(4) . ?
N4A Cu2 1.971(3) 3_666 ?
N5A C11A 1.345(5) . ?
N5A H5AA 0.8800 . ?
N1B C1B 1.337(5) . ?
N1B C5B 1.354(5) . ?
N2B C6B 1.303(5) . ?
N2B N3B 1.380(4) . ?
N3B C8B 1.348(5) . ?
N4B C9B 1.332(6) . ?
N4B N5B 1.342(5) . ?
N5B C11B 1.345(7) . ?
N5B H5BA 0.8800 . ?
C1A C2A 1.400(5) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.377(6) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.374(6) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.382(5) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.476(5) . ?
C6A C7A 1.486(6) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.472(5) . ?
C9A C10A 1.389(5) . ?
C10A C11A 1.374(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.486(5) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C1B C2B 1.377(7) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.365(7) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.393(6) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.391(6) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.493(5) . ?
C6B C7B 1.475(6) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B C9B 1.490(6) . ?
C9B C10B 1.392(6) . ?
C10B C11B 1.386(8) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.495(6) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
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
C7A H7AB O14 0.98 2.62 3.355(5) 131.7 2_655
C12A H12C O23A 0.98 2.42 3.300(6) 149.1 1_565
C3B H3BA O22A 0.95 2.47 3.294(6) 145.1 4_465
C3B H3BA O22B 0.95 2.50 3.101(11) 121.2 4_465
C4B H4BA O21A 0.95 2.59 3.380(7) 141.0 3_666
C2A H2AA O21B 0.95 2.48 3.352(11) 153.3 4_565
C7A H7AC O24A 0.98 2.50 3.347(6) 144.7 3_766
C7A H7AC O22B 0.98 2.40 3.348(10) 163.2 3_766
C7B H7BB O23A 0.98 2.46 3.272(6) 139.9 3_666
C10B H10B O23A 0.95 2.39 3.248(7) 149.5 .
C10B H10B O24B 0.95 2.37 3.299(12) 165.9 .
C12B H12E O23B 0.98 2.57 3.242(11) 126.2 .
N5A H5AA O12 0.88 2.08 2.917(4) 158.9 3_666
N5A H5AA O11 0.88 2.61 3.135(4) 119.0 3_666
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
N2A Cu1 O1A C8A -6.6(2) . . . . ?
N1A Cu1 O1A C8A -33.0(4) . . . . ?
N3B Cu1 O1A C8A -175.6(2) . . . . ?
N4B Cu1 O1A C8A 105.1(3) . . . . ?
N2A Cu1 O1A Cu2 -166.9(2) . . . 3_666 ?
N1A Cu1 O1A Cu2 166.7(2) . . . 3_666 ?
N3B Cu1 O1A Cu2 24.1(2) . . . 3_666 ?
N4B Cu1 O1A Cu2 -55.2(2) . . . 3_666 ?
N2B Cu2 O1B C8B -2.0(2) . . . . ?
N4A Cu2 O1B C8B 169.1(2) 3_666 . . . ?
N1B Cu2 O1B C8B -12.9(5) . . . . ?
O1A Cu2 O1B C8B -117.5(2) 3_666 . . . ?
N2A Cu1 N1A C1A 175.9(3) . . . . ?
O1A Cu1 N1A C1A -157.9(3) . . . . ?
N3B Cu1 N1A C1A -15.5(3) . . . . ?
N4B Cu1 N1A C1A 65.0(3) . . . . ?
N2A Cu1 N1A C5A 4.5(3) . . . . ?
O1A Cu1 N1A C5A 30.7(4) . . . . ?
N3B Cu1 N1A C5A 173.1(2) . . . . ?
N4B Cu1 N1A C5A -106.4(3) . . . . ?
O1A Cu1 N2A C6A -170.8(3) . . . . ?
N1A Cu1 N2A C6A -1.0(3) . . . . ?
N3B Cu1 N2A C6A -95.2(7) . . . . ?
N4B Cu1 N2A C6A 98.4(3) . . . . ?
O1A Cu1 N2A N3A 7.6(2) . . . . ?
N1A Cu1 N2A N3A 177.4(3) . . . . ?
N3B Cu1 N2A N3A 83.2(7) . . . . ?
N4B Cu1 N2A N3A -83.2(3) . . . . ?
C6A N2A N3A C8A 171.7(4) . . . . ?
Cu1 N2A N3A C8A -6.7(4) . . . . ?
C9A N4A N5A C11A -0.5(5) . . . . ?
Cu2 N4A N5A C11A 166.1(3) 3_666 . . . ?
N2B Cu2 N1B C1B -174.7(3) . . . . ?
N4A Cu2 N1B C1B 14.3(3) 3_666 . . . ?
O1B Cu2 N1B C1B -163.8(3) . . . . ?
O1A Cu2 N1B C1B -60.3(3) 3_666 . . . ?
N2B Cu2 N1B C5B 4.1(2) . . . . ?
N4A Cu2 N1B C5B -167.0(2) 3_666 . . . ?
O1B Cu2 N1B C5B 14.9(5) . . . . ?
O1A Cu2 N1B C5B 118.5(2) 3_666 . . . ?
N4A Cu2 N2B C6B 72.4(10) 3_666 . . . ?
O1B Cu2 N2B C6B 179.3(3) . . . . ?
N1B Cu2 N2B C6B -4.5(3) . . . . ?
O1A Cu2 N2B C6B -96.1(3) 3_666 . . . ?
N4A Cu2 N2B N3B -104.5(9) 3_666 . . . ?
O1B Cu2 N2B N3B 2.4(2) . . . . ?
N1B Cu2 N2B N3B 178.6(2) . . . . ?
O1A Cu2 N2B N3B 87.0(2) 3_666 . . . ?
C6B N2B N3B C8B -179.1(3) . . . . ?
Cu2 N2B N3B C8B -2.2(3) . . . . ?
C6B N2B N3B Cu1 -8.7(5) . . . . ?
Cu2 N2B N3B Cu1 168.09(18) . . . . ?
N2A Cu1 N3B C8B -174.1(5) . . . . ?
O1A Cu1 N3B C8B -100.3(3) . . . . ?
N1A Cu1 N3B C8B 93.7(3) . . . . ?
N4B Cu1 N3B C8B -6.9(3) . . . . ?
N2A Cu1 N3B N2B 16.3(8) . . . . ?
O1A Cu1 N3B N2B 90.1(3) . . . . ?
N1A Cu1 N3B N2B -75.9(3) . . . . ?
N4B Cu1 N3B N2B -176.5(3) . . . . ?
N2A Cu1 N4B C9B -179.1(2) . . . . ?
O1A Cu1 N4B C9B 101.0(3) . . . . ?
N1A Cu1 N4B C9B -94.5(3) . . . . ?
N3B Cu1 N4B C9B 3.6(3) . . . . ?
N2A Cu1 N4B N5B 1.2(5) . . . . ?
O1A Cu1 N4B N5B -78.7(4) . . . . ?
N1A Cu1 N4B N5B 85.8(4) . . . . ?
N3B Cu1 N4B N5B -176.1(4) . . . . ?
C9B N4B N5B C11B -0.7(4) . . . . ?
Cu1 N4B N5B C11B 179.0(3) . . . . ?
C5A N1A C1A C2A 0.5(5) . . . . ?
Cu1 N1A C1A C2A -170.4(3) . . . . ?
N1A C1A C2A C3A -0.3(6) . . . . ?
C1A C2A C3A C4A -0.4(6) . . . . ?
C2A C3A C4A C5A 0.8(6) . . . . ?
C1A N1A C5A C4A 0.0(5) . . . . ?
Cu1 N1A C5A C4A 172.2(3) . . . . ?
C1A N1A C5A C6A -179.2(3) . . . . ?
Cu1 N1A C5A C6A -7.0(4) . . . . ?
C3A C4A C5A N1A -0.6(6) . . . . ?
C3A C4A C5A C6A 178.5(4) . . . . ?
N3A N2A C6A C5A 179.2(3) . . . . ?
Cu1 N2A C6A C5A -2.4(4) . . . . ?
N3A N2A C6A C7A -0.5(6) . . . . ?
Cu1 N2A C6A C7A 177.8(3) . . . . ?
N1A C5A C6A N2A 6.3(5) . . . . ?
C4A C5A C6A N2A -172.9(4) . . . . ?
N1A C5A C6A C7A -174.0(4) . . . . ?
C4A C5A C6A C7A 6.9(6) . . . . ?
Cu1 O1A C8A N3A 5.5(5) . . . . ?
Cu2 O1A C8A N3A 171.0(3) 3_666 . . . ?
Cu1 O1A C8A C9A -173.1(3) . . . . ?
Cu2 O1A C8A C9A -7.6(4) 3_666 . . . ?
N2A N3A C8A O1A 0.4(5) . . . . ?
N2A N3A C8A C9A 179.0(3) . . . . ?
N5A N4A C9A C10A 0.6(4) . . . . ?
Cu2 N4A C9A C10A -167.4(3) 3_666 . . . ?
N5A N4A C9A C8A 178.7(3) . . . . ?
Cu2 N4A C9A C8A 10.7(5) 3_666 . . . ?
O1A C8A C9A N4A -0.4(5) . . . . ?
N3A C8A C9A N4A -179.1(4) . . . . ?
O1A C8A C9A C10A 177.1(4) . . . . ?
N3A C8A C9A C10A -1.6(7) . . . . ?
N4A C9A C10A C11A -0.5(5) . . . . ?
C8A C9A C10A C11A -178.0(4) . . . . ?
N4A N5A C11A C10A 0.2(4) . . . . ?
N4A N5A C11A C12A -179.4(3) . . . . ?
C9A C10A C11A N5A 0.2(4) . . . . ?
C9A C10A C11A C12A 179.7(4) . . . . ?
C5B N1B C1B C2B 1.9(6) . . . . ?
Cu2 N1B C1B C2B -179.4(3) . . . . ?
N1B C1B C2B C3B 0.8(6) . . . . ?
C1B C2B C3B C4B -2.2(6) . . . . ?
C2B C3B C4B C5B 0.9(6) . . . . ?
C1B N1B C5B C4B -3.2(5) . . . . ?
Cu2 N1B C5B C4B 177.9(3) . . . . ?
C1B N1B C5B C6B 175.5(3) . . . . ?
Cu2 N1B C5B C6B -3.4(4) . . . . ?
C3B C4B C5B N1B 1.8(6) . . . . ?
C3B C4B C5B C6B -176.8(3) . . . . ?
N3B N2B C6B C7B -1.4(6) . . . . ?
Cu2 N2B C6B C7B -178.1(3) . . . . ?
N3B N2B C6B C5B -179.5(3) . . . . ?
Cu2 N2B C6B C5B 3.8(4) . . . . ?
N1B C5B C6B N2B 0.1(4) . . . . ?
C4B C5B C6B N2B 178.7(3) . . . . ?
N1B C5B C6B C7B -178.1(4) . . . . ?
C4B C5B C6B C7B 0.5(6) . . . . ?
Cu2 O1B C8B N3B 1.5(4) . . . . ?
Cu2 O1B C8B C9B -178.9(2) . . . . ?
N2B N3B C8B O1B 0.4(5) . . . . ?
Cu1 N3B C8B O1B -171.6(3) . . . . ?
N2B N3B C8B C9B -179.2(3) . . . . ?
Cu1 N3B C8B C9B 8.8(4) . . . . ?
N5B N4B C9B C10B 0.5(4) . . . . ?
Cu1 N4B C9B C10B -179.4(3) . . . . ?
N5B N4B C9B C8B 179.6(3) . . . . ?
Cu1 N4B C9B C8B -0.2(4) . . . . ?
O1B C8B C9B N4B 175.0(3) . . . . ?
N3B C8B C9B N4B -5.3(5) . . . . ?
O1B C8B C9B C10B -6.0(6) . . . . ?
N3B C8B C9B C10B 173.6(4) . . . . ?
N4B C9B C10B C11B 0.0(5) . . . . ?
C8B C9B C10B C11B -179.1(4) . . . . ?
N4B N5B C11B C10B 0.7(5) . . . . ?
N4B N5B C11B C12B -179.2(4) . . . . ?
C9B C10B C11B N5B -0.4(5) . . . . ?
C9B C10B C11B C12B 179.5(5) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 0.500 347.9 102.7
2 0.500 1.000 1.000 347.9 103.1
