#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/31/2013104.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_2013104
loop_
_publ_author_name
'Lyakhov, Alexander S.'
'Gaponik, Pavel N.'
'Degtyarik, Michail M.'
'Matulis, Vadim E.'
'Matulis, Vitaly E.'
'Ivashkevich, Ludmila S.'
_publ_section_title
catena-Poly[[tetrakis(2-allyltetrazole-κN⁴)-tetra-μ-chloro-tricopper(II)]-di-μ-chloro]
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m90
_journal_page_last               m92
_journal_paper_doi               10.1107/S0108270103002968
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu3 Cl6 (C4 H6 N4)4]'
_chemical_formula_moiety         'C16 H24 Cl6 Cu3 N16'
_chemical_formula_sum            'C16 H24 Cl6 Cu3 N16'
_chemical_formula_weight         843.83
_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                 107.578(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7204(14)
_cell_length_b                   23.495(2)
_cell_length_c                   14.541(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      20.0
_cell_volume                     3165.8(9)
_computing_cell_refinement       'R3m Software'
_computing_data_collection       'R3m Software (Nicolet, 1980)'
_computing_data_reduction        'R3m Software'
_computing_molecular_graphics
;
ORTEP 3 for Windows (Farrugia, 1997),
PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet R3m four-circle diffractometer'
_diffrn_measurement_method       ω/2θ
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7987
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.542
_exptl_absorpt_correction_T_max  0.4013
_exptl_absorpt_correction_T_min  0.3263
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.394
_refine_ls_extinction_coef       0.00246(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0429P)²+3.0438P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                5828
_reflns_number_total             7316
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av1129.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013104
_cod_database_fobs_code          2013104
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_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.59362(4) 0.089029(15) 0.74915(3) 0.03870(10) Uani d . 1 . . Cu
Cu2 -0.08675(4) 0.169619(15) 0.72721(3) 0.03904(10) Uani d . 1 . . Cu
Cu3 0.25229(3) 0.130488(14) 0.73356(3) 0.03531(10) Uani d . 1 . . Cu
Cl1 0.47668(8) 0.09672(3) 0.86343(5) 0.04314(17) Uani d . 1 . . Cl
Cl2 0.43069(8) 0.15234(3) 0.65199(6) 0.04847(19) Uani d . 1 . . Cl
Cl3 0.71926(9) 0.08241(4) 0.64265(5) 0.04803(18) Uani d . 1 . . Cl
Cl4 0.02576(8) 0.16361(3) 0.60900(6) 0.04560(18) Uani d . 1 . . Cl
Cl5 0.07723(7) 0.10545(3) 0.81877(6) 0.04573(18) Uani d . 1 . . Cl
Cl6 -0.20640(9) 0.17535(3) 0.83792(6) 0.04842(18) Uani d . 1 . . Cl
N1A 0.1344(3) -0.02557(13) 0.5992(3) 0.0693(9) Uani d . 1 . . N
N2A 0.2767(3) -0.02529(11) 0.62630(19) 0.0485(6) Uani d . 1 . . N
N3A 0.3355(3) 0.02146(11) 0.66951(19) 0.0434(6) Uani d . 1 . . N
N4A 0.2252(2) 0.05413(10) 0.67148(18) 0.0391(5) Uani d . 1 . . N
C5A 0.1058(4) 0.02475(15) 0.6285(3) 0.0586(9) Uani d . 1 . . C
H5A 0.0129 0.0383 0.6201 0.070 Uiso calc R 1 . . H
C6A 0.3639(5) -0.07421(16) 0.6128(3) 0.0623(10) Uani d . 1 . . C
H61A 0.3396 -0.0831 0.5447 0.075 Uiso calc R 1 . . H
H62A 0.4654 -0.0642 0.6356 0.075 Uiso calc R 1 . . H
C7A 0.3386(6) -0.1241(2) 0.6650(4) 0.0890(15) Uani d . 1 . . C
H7A 0.3644 -0.1198 0.7317 0.107 Uiso calc R 1 . . H
C8A 0.2895(7) -0.1701(2) 0.6355(6) 0.127(2) Uani d . 1 . . C
H81A 0.2611 -0.1777 0.5697 0.152 Uiso calc R 1 . . H
H82A 0.2800 -0.1980 0.6787 0.152 Uiso calc R 1 . . H
N1B 0.3796(3) 0.28023(13) 0.8868(2) 0.0619(8) Uani d . 1 . . N
N2B 0.2374(3) 0.27955(11) 0.8650(2) 0.0482(6) Uani d . 1 . . N
N3B 0.1753(3) 0.23598(11) 0.81332(19) 0.0427(6) Uani d . 1 . . N
N4B 0.2818(2) 0.20564(10) 0.79990(18) 0.0401(5) Uani d . 1 . . N
C5B 0.4041(3) 0.23329(14) 0.8444(3) 0.0537(8) Uani d . 1 . . C
H5B 0.4954 0.2209 0.8454 0.064 Uiso calc R 1 . . H
C6B 0.1559(4) 0.32428(16) 0.8964(3) 0.0652(10) Uani d . 1 . . C
H61B 0.1913 0.3279 0.9661 0.078 Uiso calc R 1 . . H
H62B 0.0548 0.3137 0.8788 0.078 Uiso calc R 1 . . H
C7B 0.1707(6) 0.38009(19) 0.8510(4) 0.0866(14) Uani d . 1 . . C
H7B 0.1359 0.3822 0.7841 0.104 Uiso calc R 1 . . H
C8B 0.2249(8) 0.4237(2) 0.8945(5) 0.132(3) Uani d . 1 . . C
H81B 0.2610 0.4235 0.9614 0.158 Uiso calc R 1 . . H
H82B 0.2296 0.4567 0.8602 0.158 Uiso calc R 1 . . H
N1C -0.3417(3) 0.30261(15) 0.5769(3) 0.0819(12) Uani d . 1 . . N
N2C -0.2080(3) 0.32113(10) 0.59997(19) 0.0426(6) Uani d . 1 . . N
N3C -0.1137(3) 0.28579(11) 0.6500(2) 0.0454(6) Uani d . 1 . . N
N4C -0.1865(3) 0.24002(11) 0.66037(19) 0.0425(6) Uani d . 1 . . N
C5C -0.3228(4) 0.25111(17) 0.6159(3) 0.0773(13) Uani d . 1 . . C
H5C -0.3977 0.2257 0.6122 0.093 Uiso calc R 1 . . H
C6C -0.1711(4) 0.37777(12) 0.5699(2) 0.0469(7) Uani d . 1 . . C
H61C -0.0701 0.3781 0.5728 0.056 Uiso calc R 1 . . H
H62C -0.2279 0.3846 0.5035 0.056 Uiso calc R 1 . . H
C7C -0.1980(5) 0.42393(16) 0.6313(3) 0.0653(10) Uani d . 1 . . C
H7C -0.1482 0.4224 0.6969 0.078 Uiso calc R 1 . . H
C8C -0.2827(5) 0.46523(16) 0.6023(3) 0.0754(12) Uani d . 1 . . C
H81C -0.3345 0.4684 0.5373 0.090 Uiso calc R 1 . . H
H82C -0.2934 0.4926 0.6458 0.090 Uiso calc R 1 . . H
N1D 0.8491(3) -0.04190(13) 0.9089(3) 0.0688(10) Uani d . 1 . . N
N2D 0.7145(3) -0.05841(10) 0.89316(18) 0.0399(5) Uani d . 1 . . N
N3D 0.6188(3) -0.02350(11) 0.84140(19) 0.0436(6) Uani d . 1 . . N
N4D 0.6934(3) 0.01907(11) 0.82051(19) 0.0420(6) Uani d . 1 . . N
C5D 0.8311(4) 0.00703(15) 0.8615(3) 0.0642(11) Uani d . 1 . . C
H5D 0.9066 0.0302 0.8575 0.077 Uiso calc R 1 . . H
C6D 0.6749(4) -0.11080(13) 0.9350(2) 0.0475(7) Uani d . 1 . . C
H61D 0.5711 -0.1117 0.9227 0.057 Uiso calc R 1 . . H
H62D 0.7196 -0.1103 1.0044 0.057 Uiso calc R 1 . . H
C7D 0.7208(6) -0.16282(17) 0.8945(4) 0.0889(16) Uani d . 1 . . C
H7D 0.6765 -0.1676 0.8287 0.107 Uiso calc R 1 . . H
C8D 0.8027(7) -0.1990(2) 0.9301(5) 0.111(2) Uani d . 1 . . C
H81D 0.8521 -0.1976 0.9957 0.133 Uiso calc R 1 . . H
H82D 0.8183 -0.2290 0.8927 0.133 Uiso calc R 1 . . H
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N4D Cu1 Cl3 . . 91.20(7)
N4D Cu1 Cl1 . . 87.61(7)
Cl3 Cu1 Cl1 . . 177.08(3)
N4D Cu1 Cl2 . . 165.02(8)
Cl3 Cu1 Cl2 . . 92.17(3)
Cl1 Cu1 Cl2 . . 89.66(3)
N4D Cu1 Cl6 . 1_655 100.99(8)
Cl3 Cu1 Cl6 . 1_655 85.57(3)
Cl1 Cu1 Cl6 . 1_655 92.04(3)
Cl2 Cu1 Cl6 . 1_655 93.83(3)
N4D Cu1 N3A . . 89.03(9)
Cl3 Cu1 N3A . . 105.75(6)
Cl1 Cu1 N3A . . 76.90(6)
Cl2 Cu1 N3A . . 76.00(6)
Cl6 Cu1 N3A 1_655 . 164.84(5)
N4D Cu1 Cu3 . . 124.96(7)
Cl3 Cu1 Cu3 . . 134.11(3)
Cl1 Cu1 Cu3 . . 48.41(2)
Cl2 Cu1 Cu3 . . 45.69(2)
Cl6 Cu1 Cu3 1_655 . 110.27(2)
N3A Cu1 Cu3 . . 54.60(5)
N4D Cu1 Cu2 . 1_655 99.96(7)
Cl3 Cu1 Cu2 . 1_655 48.48(2)
Cl1 Cu1 Cu2 . 1_655 129.14(3)
Cl2 Cu1 Cu2 . 1_655 93.18(2)
Cl6 Cu1 Cu2 1_655 1_655 37.107(18)
N3A Cu1 Cu2 . 1_655 152.36(5)
Cu3 Cu1 Cu2 . 1_655 132.042(14)
N4C Cu2 Cl6 . . 91.06(7)
N4C Cu2 Cl5 . . 164.89(8)
Cl6 Cu2 Cl5 . . 92.44(3)
N4C Cu2 Cl4 . . 87.60(7)
Cl6 Cu2 Cl4 . . 177.49(3)
Cl5 Cu2 Cl4 . . 89.40(3)
N4C Cu2 Cl3 . 1_455 103.10(8)
Cl6 Cu2 Cl3 . 1_455 86.18(3)
Cl5 Cu2 Cl3 . 1_455 91.80(3)
Cl4 Cu2 Cl3 . 1_455 92.06(3)
N4C Cu2 N3B . . 89.94(9)
Cl6 Cu2 N3B . . 103.45(6)
Cl5 Cu2 N3B . . 74.95(5)
Cl4 Cu2 N3B . . 78.68(6)
Cl3 Cu2 N3B 1_455 . 163.76(5)
N4C Cu2 Cu3 . . 123.89(7)
Cl6 Cu2 Cu3 . . 134.57(3)
Cl5 Cu2 Cu3 . . 46.41(2)
Cl4 Cu2 Cu3 . . 47.79(2)
Cl3 Cu2 Cu3 1_455 . 109.43(2)
N3B Cu2 Cu3 . . 54.57(5)
N4A Cu3 N4B . . 178.12(10)
N4A Cu3 Cl2 . . 89.16(7)
N4B Cu3 Cl2 . . 91.68(7)
N4A Cu3 Cl5 . . 89.76(7)
N4B Cu3 Cl5 . . 89.34(7)
Cl2 Cu3 Cl5 . . 177.94(3)
N4A Cu3 Cl4 . . 89.14(7)
N4B Cu3 Cl4 . . 92.36(7)
Cl2 Cu3 Cl4 . . 100.46(3)
Cl5 Cu3 Cl4 . . 81.28(3)
N4A Cu3 Cl1 . . 91.27(7)
N4B Cu3 Cl1 . . 87.20(7)
Cl2 Cu3 Cl1 . . 81.38(3)
Cl5 Cu3 Cl1 . . 96.90(3)
Cl4 Cu3 Cl1 . . 178.13(3)
N4A Cu3 Cu2 . . 103.72(7)
N4B Cu3 Cu2 . . 76.69(7)
Cl2 Cu3 Cu2 . . 139.32(2)
Cl5 Cu3 Cu2 . . 42.701(19)
Cl4 Cu3 Cu2 . . 42.71(2)
Cl1 Cu3 Cu2 . . 135.44(2)
N4A Cu3 Cu1 . . 76.40(7)
N4B Cu3 Cu1 . . 103.11(7)
Cl2 Cu3 Cu1 . . 42.94(2)
Cl5 Cu3 Cu1 . . 135.05(2)
Cl4 Cu3 Cu1 . . 139.58(2)
Cl1 Cu3 Cu1 . . 42.26(2)
Cu2 Cu3 Cu1 . . 177.633(14)
Cu1 Cl1 Cu3 . . 89.32(3)
Cu1 Cl2 Cu3 . . 91.37(3)
Cu2 Cl4 Cu3 . . 89.50(3)
Cu2 Cl5 Cu3 . . 90.89(3)
C5A N1A N2A . . 101.8(3)
N3A N2A N1A . . 114.5(3)
N3A N2A C6A . . 122.2(3)
N1A N2A C6A . . 123.3(3)
N2A N3A N4A . . 104.9(2)
N2A N3A Cu1 . . 148.4(2)
N4A N3A Cu1 . . 106.42(17)
N3A N4A C5A . . 106.6(3)
N3A N4A Cu3 . . 122.29(19)
C5A N4A Cu3 . . 131.1(2)
N1A C5A N4A . . 112.2(3)
N1A C5A H5A . . 123.9
N4A C5A H5A . . 123.9
C7A C6A N2A . . 111.3(3)
C7A C6A H61A . . 109.4
N2A C6A H61A . . 109.4
C7A C6A H62A . . 109.4
N2A C6A H62A . . 109.4
H61A C6A H62A . . 108.0
C8A C7A C6A . . 130.3(6)
C8A C7A H7A . . 114.9
C6A C7A H7A . . 114.9
C7A C8A H81A . . 120.0
C7A C8A H82A . . 120.0
H81A C8A H82A . . 120.0
C5B N1B N2B . . 101.6(3)
N3B N2B N1B . . 114.6(3)
N3B N2B C6B . . 122.7(3)
N1B N2B C6B . . 122.7(3)
N2B N3B N4B . . 105.2(2)
N2B N3B Cu2 . . 148.86(19)
N4B N3B Cu2 . . 105.64(17)
N3B N4B C5B . . 106.8(3)
N3B N4B Cu3 . . 123.11(19)
C5B N4B Cu3 . . 129.9(2)
N1B C5B N4B . . 111.9(3)
N1B C5B H5B . . 124.1
N4B C5B H5B . . 124.1
N2B C6B C7B . . 111.0(3)
N2B C6B H61B . . 109.4
C7B C6B H61B . . 109.4
N2B C6B H62B . . 109.4
C7B C6B H62B . . 109.4
H61B C6B H62B . . 108.0
C8B C7B C6B . . 125.8(6)
C8B C7B H7B . . 117.1
C6B C7B H7B . . 117.1
C7B C8B H81B . . 120.0
C7B C8B H82B . . 120.0
H81B C8B H82B . . 120.0
N2C N1C C5C . . 101.2(3)
N3C N2C N1C . . 114.3(3)
N3C N2C C6C . . 123.6(3)
N1C N2C C6C . . 122.2(3)
N2C N3C N4C . . 105.9(2)
C5C N4C N3C . . 106.2(3)
C5C N4C Cu2 . . 131.9(2)
N3C N4C Cu2 . . 121.82(19)
N4C C5C N1C . . 112.3(3)
N4C C5C H5C . . 123.8
N1C C5C H5C . . 123.8
C7C C6C N2C . . 112.3(3)
C7C C6C H61C . . 109.2
N2C C6C H61C . . 109.2
C7C C6C H62C . . 109.2
N2C C6C H62C . . 109.2
H61C C6C H62C . . 107.9
C8C C7C C6C . . 125.4(4)
C8C C7C H7C . . 117.3
C6C C7C H7C . . 117.3
C7C C8C H81C . . 120.0
C7C C8C H82C . . 120.0
H81C C8C H82C . . 120.0
N2D N1D C5D . . 101.3(3)
N3D N2D N1D . . 114.6(2)
N3D N2D C6D . . 122.4(2)
N1D N2D C6D . . 122.9(3)
N2D N3D N4D . . 105.3(2)
C5D N4D N3D . . 106.6(3)
C5D N4D Cu1 . . 131.9(2)
N3D N4D Cu1 . . 121.30(19)
N4D C5D N1D . . 112.2(3)
N4D C5D H5D . . 123.9
N1D C5D H5D . . 123.9
N2D C6D C7D . . 112.1(3)
N2D C6D H61D . . 109.2
C7D C6D H61D . . 109.2
N2D C6D H62D . . 109.2
C7D C6D H62D . . 109.2
H61D C6D H62D . . 107.9
C8D C7D C6D . . 131.9(6)
C8D C7D H7D . . 114.1
C6D C7D H7D . . 114.1
C7D C8D H81D . . 120.0
C7D C8D H82D . . 120.0
H81D C8D H82D . . 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N4D . 2.028(2) y
Cu1 Cl3 . 2.2487(9) y
Cu1 Cl1 . 2.2863(9) y
Cu1 Cl2 . 2.3163(8) y
Cu1 Cl6 1_655 2.8360(10) y
Cu1 N3A . 2.898(3) y
Cu1 Cu3 . 3.3992(6) y
Cu1 Cu2 1_655 3.7334(6) y
Cu2 N4C . 2.013(2) y
Cu2 Cl6 . 2.2569(9) y
Cu2 Cl5 . 2.3031(8) y
Cu2 Cl4 . 2.3034(9) y
Cu2 Cl3 1_455 2.8046(9) y
Cu2 N3B . 2.926(3) y
Cu2 Cu3 . 3.3957(6) y
Cu3 N4A . 1.990(2) y
Cu3 N4B . 1.991(2) y
Cu3 Cl2 . 2.4331(9) y
Cu3 Cl5 . 2.4597(9) y
Cu3 Cl4 . 2.5151(10) y
Cu3 Cl1 . 2.5426(9) y
N1A C5A . 1.314(4) ?
N1A N2A . 1.319(4) ?
N2A N3A . 1.308(4) ?
N2A C6A . 1.476(4) ?
N3A N4A . 1.327(3) ?
N4A C5A . 1.333(4) ?
C5A H5A . 0.9300 ?
C6A C7A . 1.456(6) ?
C6A H61A . 0.9700 ?
C6A H62A . 0.9700 ?
C7A C8A . 1.208(7) ?
C7A H7A . 0.9300 ?
C8A H81A . 0.9300 ?
C8A H82A . 0.9300 ?
N1B C5B . 1.320(4) ?
N1B N2B . 1.322(4) ?
N2B N3B . 1.305(4) ?
N2B C6B . 1.470(4) ?
N3B N4B . 1.319(3) ?
N4B C5B . 1.338(4) ?
C5B H5B . 0.9300 ?
C6B C7B . 1.494(6) ?
C6B H61B . 0.9700 ?
C6B H62B . 0.9700 ?
C7B C8B . 1.234(7) ?
C7B H7B . 0.9300 ?
C8B H81B . 0.9300 ?
C8B H82B . 0.9300 ?
N1C N2C . 1.314(4) ?
N1C C5C . 1.326(5) ?
N2C N3C . 1.287(3) ?
N2C C6C . 1.478(4) ?
N3C N4C . 1.321(3) ?
N4C C5C . 1.313(4) ?
C5C H5C . 0.9300 ?
C6C C7C . 1.478(5) ?
C6C H61C . 0.9700 ?
C6C H62C . 0.9700 ?
C7C C8C . 1.260(5) ?
C7C H7C . 0.9300 ?
C8C H81C . 0.9300 ?
C8C H82C . 0.9300 ?
N1D N2D . 1.317(4) ?
N1D C5D . 1.325(4) ?
N2D N3D . 1.297(3) ?
N2D C6D . 1.475(4) ?
N3D N4D . 1.323(3) ?
N4D C5D . 1.320(4) ?
C5D H5D . 0.9300 ?
C6D C7D . 1.483(5) ?
C6D H61D . 0.9700 ?
C6D H62D . 0.9700 ?
C7D C8D . 1.172(7) ?
C7D H7D . 0.9300 ?
C8D H81D . 0.9300 ?
C8D H82D . 0.9300 ?
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_site_symmetry_1
_geom_torsion
N4C Cu2 Cu3 N4A . -120.65(12)
Cl6 Cu2 Cu3 N4A . 105.48(8)
Cl5 Cu2 Cu3 N4A . 74.28(8)
Cl4 Cu2 Cu3 N4A . -73.31(8)
Cl3 Cu2 Cu3 N4A 1_455 1.12(8)
N3B Cu2 Cu3 N4A . 178.01(10)
N4C Cu2 Cu3 N4B . 61.24(12)
Cl6 Cu2 Cu3 N4B . -72.62(8)
Cl5 Cu2 Cu3 N4B . -103.83(8)
Cl4 Cu2 Cu3 N4B . 108.59(8)
Cl3 Cu2 Cu3 N4B 1_455 -176.99(8)
N3B Cu2 Cu3 N4B . -0.10(10)
N4C Cu2 Cu3 Cl2 . -15.52(10)
Cl6 Cu2 Cu3 Cl2 . -149.39(5)
Cl5 Cu2 Cu3 Cl2 . 179.41(5)
Cl4 Cu2 Cu3 Cl2 . 31.82(5)
Cl3 Cu2 Cu3 Cl2 1_455 106.25(4)
N3B Cu2 Cu3 Cl2 . -76.86(7)
N4C Cu2 Cu3 Cl5 . 165.07(10)
Cl6 Cu2 Cu3 Cl5 . 31.20(4)
Cl4 Cu2 Cu3 Cl5 . -147.59(4)
Cl3 Cu2 Cu3 Cl5 1_455 -73.16(4)
N3B Cu2 Cu3 Cl5 . 103.73(7)
N4C Cu2 Cu3 Cl4 . -47.34(10)
Cl6 Cu2 Cu3 Cl4 . 178.79(4)
Cl5 Cu2 Cu3 Cl4 . 147.59(4)
Cl3 Cu2 Cu3 Cl4 1_455 74.43(3)
N3B Cu2 Cu3 Cl4 . -108.68(7)
N4C Cu2 Cu3 Cl1 . 133.07(10)
Cl6 Cu2 Cu3 Cl1 . -0.80(5)
Cl5 Cu2 Cu3 Cl1 . -32.00(4)
Cl4 Cu2 Cu3 Cl1 . -179.59(4)
Cl3 Cu2 Cu3 Cl1 1_455 -105.16(4)
N3B Cu2 Cu3 Cl1 . 71.73(7)
N4D Cu1 Cu3 N4A . -60.97(12)
Cl3 Cu1 Cu3 N4A . 74.54(8)
Cl1 Cu1 Cu3 N4A . -107.46(8)
Cl2 Cu1 Cu3 N4A . 103.76(8)
Cl6 Cu1 Cu3 N4A 1_655 178.63(7)
N3A Cu1 Cu3 N4A . -2.45(10)
Cu2 Cu1 Cu3 N4A 1_655 142.89(7)
N4D Cu1 Cu3 N4B . 117.16(12)
Cl3 Cu1 Cu3 N4B . -107.33(8)
Cl1 Cu1 Cu3 N4B . 70.67(8)
Cl2 Cu1 Cu3 N4B . -78.11(8)
Cl6 Cu1 Cu3 N4B 1_655 -3.24(8)
N3A Cu1 Cu3 N4B . 175.68(10)
Cu2 Cu1 Cu3 N4B 1_655 -38.98(8)
N4D Cu1 Cu3 Cl2 . -164.73(10)
Cl3 Cu1 Cu3 Cl2 . -29.22(5)
Cl1 Cu1 Cu3 Cl2 . 148.78(4)
Cl6 Cu1 Cu3 Cl2 1_655 74.87(4)
N3A Cu1 Cu3 Cl2 . -106.21(7)
Cu2 Cu1 Cu3 Cl2 1_655 39.13(3)
N4D Cu1 Cu3 Cl5 . 14.65(10)
Cl3 Cu1 Cu3 Cl5 . 150.16(4)
Cl1 Cu1 Cu3 Cl5 . -31.84(4)
Cl2 Cu1 Cu3 Cl5 . 179.38(4)
Cl6 Cu1 Cu3 Cl5 1_655 -105.75(4)
N3A Cu1 Cu3 Cl5 . 73.17(7)
Cu2 Cu1 Cu3 Cl5 1_655 -141.49(3)
N4D Cu1 Cu3 Cl4 . -133.03(10)
Cl3 Cu1 Cu3 Cl4 . 2.47(5)
Cl1 Cu1 Cu3 Cl4 . -179.53(4)
Cl2 Cu1 Cu3 Cl4 . 31.69(5)
Cl6 Cu1 Cu3 Cl4 1_655 106.56(4)
N3A Cu1 Cu3 Cl4 . -74.52(7)
Cu2 Cu1 Cu3 Cl4 1_655 70.82(4)
N4D Cu1 Cu3 Cl1 . 46.49(10)
Cl3 Cu1 Cu3 Cl1 . -178.00(4)
Cl2 Cu1 Cu3 Cl1 . -148.78(4)
Cl6 Cu1 Cu3 Cl1 1_655 -73.91(3)
N3A Cu1 Cu3 Cl1 . 105.01(7)
Cu2 Cu1 Cu3 Cl1 1_655 -109.65(3)
N4D Cu1 Cl1 Cu3 . -143.49(8)
Cl2 Cu1 Cl1 Cu3 . 21.77(3)
Cl6 Cu1 Cl1 Cu3 1_655 115.59(3)
N3A Cu1 Cl1 Cu3 . -53.93(5)
Cu2 Cu1 Cl1 Cu3 1_655 115.60(3)
N4A Cu3 Cl1 Cu1 . 68.03(7)
N4B Cu3 Cl1 Cu1 . -113.06(7)
Cl2 Cu3 Cl1 Cu1 . -20.93(3)
Cl5 Cu3 Cl1 Cu1 . 157.95(3)
Cu2 Cu3 Cl1 Cu1 . 179.17(2)
N4D Cu1 Cl2 Cu3 . 56.6(3)
Cl3 Cu1 Cl2 Cu3 . 159.47(3)
Cl1 Cu1 Cl2 Cu3 . -22.81(3)
Cl6 Cu1 Cl2 Cu3 1_655 -114.83(3)
N3A Cu1 Cl2 Cu3 . 53.77(6)
Cu2 Cu1 Cl2 Cu3 1_655 -152.00(2)
N4A Cu3 Cl2 Cu1 . -70.76(7)
N4B Cu3 Cl2 Cu1 . 107.55(8)
Cl4 Cu3 Cl2 Cu1 . -159.73(3)
Cl1 Cu3 Cl2 Cu1 . 20.65(3)
Cu2 Cu3 Cl2 Cu1 . 178.94(2)
N4C Cu2 Cl4 Cu3 . 142.34(8)
Cl5 Cu2 Cl4 Cu3 . -22.84(3)
Cl3 Cu2 Cl4 Cu3 1_455 -114.63(3)
N3B Cu2 Cl4 Cu3 . 51.92(5)
N4A Cu3 Cl4 Cu2 . 111.47(7)
N4B Cu3 Cl4 Cu2 . -67.39(7)
Cl2 Cu3 Cl4 Cu2 . -159.54(3)
Cl5 Cu3 Cl4 Cu2 . 21.58(3)
Cu1 Cu3 Cl4 Cu2 . 179.11(2)
N4C Cu2 Cl5 Cu3 . -55.1(3)
Cl6 Cu2 Cl5 Cu3 . -158.32(3)
Cl4 Cu2 Cl5 Cu3 . 23.39(3)
Cl3 Cu2 Cl5 Cu3 1_455 115.43(3)
N3B Cu2 Cl5 Cu3 . -55.05(5)
N4A Cu3 Cl5 Cu2 . -110.75(7)
N4B Cu3 Cl5 Cu2 . 70.91(7)
Cl4 Cu3 Cl5 Cu2 . -21.58(3)
Cl1 Cu3 Cl5 Cu2 . 158.00(3)
Cu1 Cu3 Cl5 Cu2 . 178.95(2)
C5A N1A N2A N3A . 0.0(4)
C5A N1A N2A C6A . 177.7(3)
N1A N2A N3A N4A . 0.2(4)
C6A N2A N3A N4A . -177.5(3)
N1A N2A N3A Cu1 . -172.2(3)
C6A N2A N3A Cu1 . 10.1(6)
N4D Cu1 N3A N2A . -48.3(4)
Cl3 Cu1 N3A N2A . 42.7(4)
Cl1 Cu1 N3A N2A . -136.1(4)
Cl2 Cu1 N3A N2A . 131.0(4)
Cl6 Cu1 N3A N2A 1_655 179.9(3)
Cu3 Cu1 N3A N2A . 176.0(4)
Cu2 Cu1 N3A N2A 1_655 61.6(4)
N4D Cu1 N3A N4A . 139.37(19)
Cl3 Cu1 N3A N4A . -129.66(17)
Cl1 Cu1 N3A N4A . 51.60(17)
Cl2 Cu1 N3A N4A . -41.37(17)
Cl6 Cu1 N3A N4A 1_655 7.6(3)
Cu3 Cu1 N3A N4A . 3.72(15)
Cu2 Cu1 N3A N4A 1_655 -110.72(17)
N2A N3A N4A C5A . -0.3(3)
Cu1 N3A N4A C5A . 175.5(2)
N2A N3A N4A Cu3 . 178.02(19)
Cu1 N3A N4A Cu3 . -6.1(2)
Cl2 Cu3 N4A N3A . 46.6(2)
Cl5 Cu3 N4A N3A . -131.7(2)
Cl4 Cu3 N4A N3A . 147.1(2)
Cl1 Cu3 N4A N3A . -34.8(2)
Cu2 Cu3 N4A N3A . -172.4(2)
Cu1 Cu3 N4A N3A . 5.2(2)
Cl2 Cu3 N4A C5A . -135.5(3)
Cl5 Cu3 N4A C5A . 46.2(3)
Cl4 Cu3 N4A C5A . -35.1(3)
Cl1 Cu3 N4A C5A . 143.1(3)
Cu2 Cu3 N4A C5A . 5.5(3)
Cu1 Cu3 N4A C5A . -177.0(3)
N2A N1A C5A N4A . -0.2(4)
N3A N4A C5A N1A . 0.3(4)
Cu3 N4A C5A N1A . -177.8(3)
N3A N2A C6A C7A . 116.3(4)
N1A N2A C6A C7A . -61.2(5)
N2A C6A C7A C8A . 117.5(6)
C5B N1B N2B N3B . 0.1(4)
C5B N1B N2B C6B . -179.8(3)
N1B N2B N3B N4B . 0.2(4)
C6B N2B N3B N4B . -179.9(3)
N1B N2B N3B Cu2 . 171.8(3)
C6B N2B N3B Cu2 . -8.3(6)
N4C Cu2 N3B N2B . 55.4(4)
Cl6 Cu2 N3B N2B . -35.7(4)
Cl5 Cu2 N3B N2B . -124.6(4)
Cl4 Cu2 N3B N2B . 142.9(4)
Cl3 Cu2 N3B N2B 1_455 -160.9(3)
Cu3 Cu2 N3B N2B . -171.4(4)
N4C Cu2 N3B N4B . -133.10(19)
Cl6 Cu2 N3B N4B . 135.82(17)
Cl5 Cu2 N3B N4B . 46.91(17)
Cl4 Cu2 N3B N4B . -45.54(17)
Cl3 Cu2 N3B N4B 1_455 10.7(3)
Cu3 Cu2 N3B N4B . 0.15(15)
N2B N3B N4B C5B . -0.4(3)
Cu2 N3B N4B C5B . -175.9(2)
N2B N3B N4B Cu3 . 175.23(19)
Cu2 N3B N4B Cu3 . -0.2(2)
Cl2 Cu3 N4B N3B . 140.8(2)
Cl5 Cu3 N4B N3B . -41.0(2)
Cl4 Cu3 N4B N3B . 40.3(2)
Cl1 Cu3 N4B N3B . -137.9(2)
Cu2 Cu3 N4B N3B . 0.2(2)
Cu1 Cu3 N4B N3B . -177.4(2)
Cl2 Cu3 N4B C5B . -44.6(3)
Cl5 Cu3 N4B C5B . 133.6(3)
Cl4 Cu3 N4B C5B . -145.2(3)
Cl1 Cu3 N4B C5B . 36.7(3)
Cu2 Cu3 N4B C5B . 174.8(3)
Cu1 Cu3 N4B C5B . -2.8(3)
N2B N1B C5B N4B . -0.4(4)
N3B N4B C5B N1B . 0.5(4)
Cu3 N4B C5B N1B . -174.7(2)
N3B N2B C6B C7B . -114.8(4)
N1B N2B C6B C7B . 65.1(5)
N2B C6B C7B C8B . -118.0(6)
C5C N1C N2C N3C . -1.1(5)
C5C N1C N2C C6C . 178.5(3)
N1C N2C N3C N4C . 1.2(4)
C6C N2C N3C N4C . -178.5(3)
N2C N3C N4C C5C . -0.6(4)
N2C N3C N4C Cu2 . 176.3(2)
Cl6 Cu2 N4C C5C . -63.3(4)
Cl5 Cu2 N4C C5C . -166.7(3)
Cl4 Cu2 N4C C5C . 114.5(4)
Cl3 Cu2 N4C C5C 1_455 23.0(4)
N3B Cu2 N4C C5C . -166.8(4)
Cu3 Cu2 N4C C5C . 147.6(4)
Cl6 Cu2 N4C N3C . 120.6(2)
Cl5 Cu2 N4C N3C . 17.2(5)
Cl4 Cu2 N4C N3C . -61.5(2)
Cl3 Cu2 N4C N3C 1_455 -153.1(2)
N3B Cu2 N4C N3C . 17.1(2)
Cu3 Cu2 N4C N3C . -28.5(3)
N3C N4C C5C N1C . 0.0(5)
Cu2 N4C C5C N1C . -176.6(3)
N2C N1C C5C N4C . 0.7(6)
N3C N2C C6C C7C . -101.1(4)
N1C N2C C6C C7C . 79.3(5)
N2C C6C C7C C8C . -120.3(4)
C5D N1D N2D N3D . -0.5(4)
C5D N1D N2D C6D . -177.4(3)
N1D N2D N3D N4D . 0.3(4)
C6D N2D N3D N4D . 177.3(3)
N2D N3D N4D C5D . 0.0(4)
N2D N3D N4D Cu1 . -174.89(19)
Cl3 Cu1 N4D C5D . 57.0(3)
Cl1 Cu1 N4D C5D . -120.3(3)
Cl2 Cu1 N4D C5D . 160.0(3)
Cl6 Cu1 N4D C5D 1_655 -28.7(4)
N3A Cu1 N4D C5D . 162.8(3)
Cu3 Cu1 N4D C5D . -153.2(3)
Cu2 Cu1 N4D C5D 1_655 9.1(4)
Cl3 Cu1 N4D N3D . -129.6(2)
Cl1 Cu1 N4D N3D . 53.1(2)
Cl2 Cu1 N4D N3D . -26.6(5)
Cl6 Cu1 N4D N3D 1_655 144.7(2)
N3A Cu1 N4D N3D . -23.8(2)
Cu3 Cu1 N4D N3D . 20.2(3)
Cu2 Cu1 N4D N3D 1_655 -177.5(2)
N3D N4D C5D N1D . -0.3(5)
Cu1 N4D C5D N1D . 173.8(3)
N2D N1D C5D N4D . 0.5(5)
N3D N2D C6D C7D . 115.6(4)
N1D N2D C6D C7D . -67.7(5)
N2D C6D C7D C8D . 116.6(6)
