#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:21:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179626 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/90/4509077.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4509077
loop_
_publ_author_name
'Drabent, Krzysztof'
'Ciunik, Zbigniew'
_publ_section_title
;
 Copper(I) Complexes withN4-Functionalized-1,2,4-Triazole and Bidentate
 Spacer Ligands: From One- to Three-Dimensional Architecture
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3367
_journal_paper_doi               10.1021/cg800774z
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         {[Cu(\m1-L1)2(\m2-L3)](ClO4)}
_chemical_formula_sum            'C28 H22 Cl3 Cu N10 O4'
_chemical_formula_weight         732.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.545(6)
_cell_length_b                   28.780(10)
_cell_length_c                   8.028(4)
_cell_measurement_reflns_used    2500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.49
_cell_measurement_theta_min      3.05
_cell_volume                     3088(2)
_computing_cell_refinement       'Oxford Diffraction (Poland) Sp. z o.o'
_computing_data_collection       'Oxford Diffraction (Poland) Sp. z o.o'
_computing_data_reduction        'Oxford Diffraction (Poland) Sp. z o.o'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       'ο scan'
_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  0.1226
_diffrn_reflns_av_sigmaI/netI    0.1665
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22443
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         3.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.9049
_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(Instruction, Oxford Diffraction,Poland Sp. z o.o)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5546
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.0788
_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)+(0.0937P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2249
_reflns_number_gt                2434
_reflns_number_total             5546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800774zsup1.cif
_cod_data_source_block           cmpd_5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4509077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.0000 0.15132(2) 0.7500 0.0373(3) Uani 1 2 d S . .
Cl1 Cl 0.49251(11) -0.17356(4) 1.4949(2) 0.0675(5) Uani 1 1 d . . .
N1 N 0.1153(3) 0.12065(11) 0.9413(6) 0.0435(10) Uani 1 1 d . . .
N2 N 0.1906(3) 0.14733(12) 1.0739(7) 0.0526(12) Uani 1 1 d . . .
N3 N 0.2324(3) 0.07389(12) 1.1179(7) 0.0505(12) Uani 1 1 d . . .
N4 N 0.2934(3) 0.03627(12) 1.2067(7) 0.0507(11) Uani 1 1 d . . .
N5 N 0.0720(3) 0.19568(10) 0.6386(5) 0.0311(8) Uani 1 1 d . . .
C1 C 0.2563(2) -0.00396(8) 1.1545(4) 0.0391(11) Uani 1 1 d . . .
H1A H 0.1916 -0.0075 1.0609 0.047 Uiso 1 1 calc R . .
C2 C 0.3171(2) -0.04493(8) 1.2442(4) 0.0385(11) Uani 1 1 d R . .
C3 C 0.2747(2) -0.08837(8) 1.1865(4) 0.0592(16) Uani 1 1 d R A .
H3A H 0.2101 -0.0912 1.0922 0.071 Uiso 1 1 calc R . .
C4 C 0.3300(4) -0.12800(15) 1.2712(9) 0.0629(17) Uani 1 1 d . . .
H4A H 0.3010 -0.1579 1.2379 0.075 Uiso 1 1 calc R A .
C5 C 0.4228(4) -0.12411(14) 1.3978(8) 0.0468(12) Uani 1 1 d . A .
C6 C 0.4701(9) -0.0806(3) 1.4608(18) 0.039(3) Uani 0.50 1 d PU A 1
H6A H 0.5354 -0.0786 1.5535 0.046 Uiso 0.50 1 calc PR A 1
C7 C 0.4162(10) -0.0418(4) 1.380(2) 0.038(3) Uani 0.50 1 d PU A 1
H7A H 0.4456 -0.0120 1.4161 0.046 Uiso 0.50 1 calc PR A 1
C6A C 0.4745(15) -0.0813(6) 1.376(3) 0.027(3) Uani 0.25 1 d PU A 2
H6AA H 0.5452 -0.0802 1.4147 0.033 Uiso 0.25 1 calc PR A 2
C7A C 0.4145(16) -0.0427(6) 1.297(3) 0.026(3) Uani 0.25 1 d PU A 2
H7AA H 0.4447 -0.0147 1.2805 0.032 Uiso 0.25 1 calc PR A 2
C6B C 0.4421(17) -0.0817(7) 1.508(3) 0.030(3) Uani 0.25 1 d PU A 3
H6BA H 0.4848 -0.0817 1.6334 0.036 Uiso 0.25 1 calc PR A 3
C7B C 0.3954(18) -0.0425(8) 1.422(3) 0.025(3) Uani 0.25 1 d PU A 3
H7BA H 0.4149 -0.0132 1.4792 0.031 Uiso 0.25 1 calc PR A 3
C8 C 0.2573(4) 0.11873(14) 1.1720(9) 0.0572(15) Uani 1 1 d . . .
H8A H 0.3169 0.1276 1.2705 0.069 Uiso 1 1 calc R . .
C9 C 0.1423(4) 0.07685(14) 0.9721(7) 0.0392(11) Uani 1 1 d . . .
H9A H 0.1053 0.0512 0.9039 0.047 Uiso 1 1 calc R . .
C10 C 0.1331(3) 0.22946(13) 0.7388(7) 0.0368(11) Uani 1 1 d . . .
H10A H 0.1282 0.2386 0.8487 0.044 Uiso 1 1 calc R . .
C11 C 0.2028(3) 0.25145(12) 0.6878(6) 0.0311(10) Uani 1 1 d . . .
H11A H 0.2443 0.2751 0.7624 0.037 Uiso 1 1 calc R . .
C12 C 0.2121(3) 0.23895(13) 0.5281(6) 0.0264(9) Uani 1 1 d . . .
C13 C 0.1467(3) 0.20474(15) 0.4253(6) 0.0336(10) Uani 1 1 d . . .
H13A H 0.1484 0.1956 0.3128 0.040 Uiso 1 1 calc R . .
C14 C 0.0801(3) 0.18405(15) 0.4833(6) 0.0327(10) Uani 1 1 d . . .
H14A H 0.0376 0.1604 0.4105 0.039 Uiso 1 1 calc R . .
Cl2 Cl 0.0149(2) -0.04910(6) 0.7926(3) 0.0291(7) Uani 0.50 1 d PD . .
O1 O 0.0492(5) -0.0521(2) 0.9859(7) 0.0456(17) Uani 0.50 1 d PD . -1
O2 O 0.0579(6) -0.0103(2) 0.7398(10) 0.0445(17) Uani 0.50 1 d PD . -1
O3 O -0.0859(8) -0.0634(7) 0.690(2) 0.063(4) Uani 0.25 1 d PDU . 1
O4 O 0.0704(14) -0.0872(5) 0.762(3) 0.056(4) Uani 0.25 1 d PDU . 1
O4A O 0.0132(16) -0.0904(4) 0.692(2) 0.055(4) Uani 0.25 1 d PDU . 2
O3A O -0.0893(6) -0.0358(6) 0.735(2) 0.039(3) Uani 0.25 1 d PDU . 2
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
N1 Cu1 N1 127.0(2) 2_556 .
N1 Cu1 N5 111.01(16) 2_556 .
N1 Cu1 N5 101.10(15) . .
N1 Cu1 N5 101.10(15) 2_556 2_556
N1 Cu1 N5 111.01(16) . 2_556
N5 Cu1 N5 103.66(18) . 2_556
C9 N1 N2 107.0(4) . .
C9 N1 Cu1 132.3(4) . .
N2 N1 Cu1 120.6(2) . .
C8 N2 N1 106.7(4) . .
C8 N3 C9 104.9(4) . .
C8 N3 N4 122.2(5) . .
C9 N3 N4 132.9(4) . .
C1 N4 N3 115.6(4) . .
C14 N5 C10 117.2(4) . .
C14 N5 Cu1 119.6(3) . .
C10 N5 Cu1 121.0(3) . .
N4 C1 C2 118.0(2) . .
N4 C1 H1A 121.0 . .
C2 C1 H1A 121.0 . .
C7A C2 C3 115.6(8) . .
C7A C2 C7 27.6(7) . .
C3 C2 C7 119.6(5) . .
C7A C2 C7B 49.0(11) . .
C3 C2 C7B 116.7(9) . .
C7 C2 C7B 21.4(7) . .
C7A C2 C1 118.7(8) . .
C3 C2 C1 117.0 . .
C7 C2 C1 123.4(5) . .
C7B C2 C1 122.3(10) . .
C2 C3 C4 118.3(2) . .
C2 C3 H3A 120.8 . .
C4 C3 H3A 120.8 . .
C5 C4 C3 120.9(4) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
C4 C5 C6 123.1(6) . .
C4 C5 C6B 115.1(10) . .
C6 C5 C6B 26.3(7) . .
C4 C5 C6A 112.7(9) . .
C6 C5 C6A 28.0(7) . .
C6B C5 C6A 53.0(10) . .
C4 C5 Cl1 120.4(4) . .
C6 C5 Cl1 116.4(6) . .
C6B C5 Cl1 118.0(10) . .
C6A C5 Cl1 119.8(8) . .
C7 C6 C5 116.3(10) . .
C7 C6 H6A 121.9 . .
C5 C6 H6A 121.9 . .
C6 C7 C2 121.7(10) . .
C6 C7 H7A 119.1 . .
C2 C7 H7A 119.1 . .
C7A C6A C5 117.2(15) . .
C7A C6A H6AA 121.4 . .
C5 C6A H6AA 121.4 . .
C2 C7A C6A 120.5(14) . .
C2 C7A H7AA 119.8 . .
C6A C7A H7AA 119.8 . .
C7B C6B C5 116.2(17) . .
C7B C6B H6BA 121.9 . .
C5 C6B H6BA 121.9 . .
C6B C7B C2 120.7(19) . .
C6B C7B H7BA 119.6 . .
C2 C7B H7BA 119.6 . .
N2 C8 N3 111.8(5) . .
N2 C8 H8A 124.1 . .
N3 C8 H8A 124.1 . .
N1 C9 N3 109.5(4) . .
N1 C9 H9A 125.2 . .
N3 C9 H9A 125.2 . .
N5 C10 C11 122.6(4) . .
N5 C10 H10A 118.7 . .
C11 C10 H10A 118.7 . .
C10 C11 C12 120.2(4) . .
C10 C11 H11A 119.9 . .
C12 C11 H11A 119.9 . .
C11 C12 C13 116.0(4) . .
C11 C12 C12 121.5(5) . 7_556
C13 C12 C12 122.5(5) . 7_556
C14 C13 C12 121.1(4) . .
C14 C13 H13A 119.4 . .
C12 C13 H13A 119.4 . .
N5 C14 C13 122.8(4) . .
N5 C14 H14A 118.6 . .
C13 C14 H14A 118.6 . .
Cl2 Cl2 O3 110.2(13) 2_556 2_556
Cl2 Cl2 O3A 94.6(9) 2_556 2_556
O3 Cl2 O3A 43.8(11) 2_556 2_556
Cl2 Cl2 O4A 89.8(9) 2_556 2_556
O3 Cl2 O4A 87.7(16) 2_556 2_556
O3A Cl2 O4A 129.5(12) 2_556 2_556
Cl2 Cl2 O2 82.9(5) 2_556 .
O3 Cl2 O2 79.9(12) 2_556 .
O3A Cl2 O2 36.2(7) 2_556 .
O4A Cl2 O2 162.4(9) 2_556 .
Cl2 Cl2 O3 44.6(10) 2_556 .
O3 Cl2 O3 133.0(17) 2_556 .
O3A Cl2 O3 138.8(11) 2_556 .
O4A Cl2 O3 59.5(11) 2_556 .
O2 Cl2 O3 121.8(9) . .
Cl2 Cl2 O4A 63.2(9) 2_556 .
O3 Cl2 O4A 63.5(12) 2_556 .
O3A Cl2 O4A 88.7(10) 2_556 .
O4A Cl2 O4A 49.4(14) 2_556 .
O2 Cl2 O4A 113.2(8) . .
O3 Cl2 O4A 69.6(13) . .
Cl2 Cl2 O1 160.5(8) 2_556 .
O3 Cl2 O1 86.1(11) 2_556 .
O3A Cl2 O1 104.7(7) 2_556 .
O4A Cl2 O1 80.0(8) 2_556 .
O2 Cl2 O1 111.3(4) . .
O3 Cl2 O1 116.4(9) . .
O4A Cl2 O1 118.9(8) . .
Cl2 Cl2 O4 90.4(9) 2_556 .
O3 Cl2 O4 31.8(10) 2_556 .
O3A Cl2 O4 67.6(10) 2_556 .
O4A Cl2 O4 62.1(11) 2_556 .
O2 Cl2 O4 101.8(8) . .
O3 Cl2 O4 101.5(14) . .
O4A Cl2 O4 32.6(8) . .
O1 Cl2 O4 99.2(8) . .
Cl2 Cl2 O3A 58.9(9) 2_556 .
O3 Cl2 O3A 167.6(14) 2_556 .
O3A Cl2 O3A 137.2(11) 2_556 .
O4A Cl2 O3A 86.6(11) 2_556 .
O2 Cl2 O3A 103.0(8) . .
O3 Cl2 O3A 35.5(9) . .
O4A Cl2 O3A 104.7(12) . .
O1 Cl2 O3A 103.7(7) . .
O4 Cl2 O3A 137.0(12) . .
Cl2 Cl2 O2 71.5(4) 2_556 2_556
O3 Cl2 O2 153.6(13) 2_556 2_556
O3A Cl2 O2 110.3(10) 2_556 2_556
O4A Cl2 O2 118.7(10) 2_556 2_556
O2 Cl2 O2 74.0(7) . 2_556
O3 Cl2 O2 67.6(9) . 2_556
O4A Cl2 O2 132.1(9) . 2_556
O1 Cl2 O2 98.9(4) . 2_556
O4 Cl2 O2 161.7(8) . 2_556
O3A Cl2 O2 33.5(6) . 2_556
Cl2 Cl2 O4 65.4(7) 2_556 2_556
O3 Cl2 O4 112.4(15) 2_556 2_556
O3A Cl2 O4 143.5(9) 2_556 2_556
O4A Cl2 O4 30.3(8) 2_556 2_556
O2 Cl2 O4 148.2(7) . 2_556
O3 Cl2 O4 29.2(8) . 2_556
O4A Cl2 O4 55.4(10) . 2_556
O1 Cl2 O4 99.1(7) . 2_556
O4 Cl2 O4 81.7(15) . 2_556
O3A Cl2 O4 59.2(9) . 2_556
O2 Cl2 O4 92.6(8) 2_556 2_556
Cl2 O1 Cl2 6.0(2) . 2_556
Cl2 O2 Cl2 25.64(16) . 2_556
O4 O3 Cl2 101.5(16) 2_556 2_556
O4 O3 Cl2 86.4(13) 2_556 .
Cl2 O3 Cl2 25.2(3) 2_556 .
O3 O4 Cl2 46.7(10) 2_556 .
O3 O4 Cl2 64.4(9) 2_556 2_556
Cl2 O4 Cl2 24.2(2) . 2_556
O4A O4A Cl2 72.3(9) 2_556 2_556
O4A O4A Cl2 58.3(8) 2_556 .
Cl2 O4A Cl2 27.0(2) 2_556 .
Cl2 O3A Cl2 26.5(2) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.980(4) 2_556
Cu1 N1 1.980(4) .
Cu1 N5 2.066(3) .
Cu1 N5 2.066(3) 2_556
Cl1 C5 1.743(5) .
N1 C9 1.314(5) .
N1 N2 1.416(6) .
N2 C8 1.279(6) .
N3 C8 1.364(6) .
N3 C9 1.372(7) .
N3 N4 1.403(5) .
N4 C1 1.276(5) .
N5 C14 1.339(6) .
N5 C10 1.348(5) .
C1 C2 1.4795 .
C1 H1A 0.9500 .
C2 C7A 1.31(2) .
C2 C3 1.3900 .
C2 C7 1.427(15) .
C2 C7B 1.43(3) .
C3 C4 1.406(5) .
C3 H3A 0.9500 .
C4 C5 1.336(7) .
C4 H4A 0.9500 .
C5 C6 1.422(12) .
C5 C6B 1.47(2) .
C5 C6A 1.489(18) .
C6 C7 1.372(15) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C6A C7A 1.40(2) .
C6A H6AA 0.9500 .
C7A H7AA 0.9500 .
C6B C7B 1.36(3) .
C6B H6BA 0.9500 .
C7B H7BA 0.9500 .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
C10 C11 1.386(6) .
C10 H10A 0.9500 .
C11 C12 1.389(6) .
C11 H11A 0.9500 .
C12 C13 1.392(6) .
C12 C12 1.489(7) 7_556
C13 C14 1.367(6) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
Cl2 Cl2 0.650(3) 2_556
Cl2 O3 1.070(13) 2_556
Cl2 O3A 1.245(12) 2_556
Cl2 O4A 1.278(12) 2_556
Cl2 O2 1.424(5) .
Cl2 O3 1.430(8) .
Cl2 O4A 1.432(7) .
Cl2 O1 1.433(6) .
Cl2 O4 1.440(8) .
Cl2 O3A 1.450(7) .
Cl2 O2 1.491(6) 2_556
Cl2 O4 1.583(11) 2_556
O1 Cl2 2.057(6) 2_556
O2 Cl2 1.491(6) 2_556
O3 O4 0.774(19) 2_556
O3 Cl2 1.070(13) 2_556
O4 O3 0.774(19) 2_556
O4 Cl2 1.583(11) 2_556
O4A O4A 1.14(3) 2_556
O4A Cl2 1.278(12) 2_556
O3A Cl2 1.245(12) 2_556
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_4
N1 Cu1 N1 C9 5.8(4) 2_556 .
N5 Cu1 N1 C9 -121.5(4) . .
N5 Cu1 N1 C9 129.1(4) 2_556 .
N1 Cu1 N1 N2 -177.5(4) 2_556 .
N5 Cu1 N1 N2 55.2(3) . .
N5 Cu1 N1 N2 -54.3(4) 2_556 .
C9 N1 N2 C8 0.9(5) . .
Cu1 N1 N2 C8 -176.5(4) . .
C8 N3 N4 C1 172.8(5) . .
C9 N3 N4 C1 -6.8(8) . .
N1 Cu1 N5 C14 -36.5(3) 2_556 .
N1 Cu1 N5 C14 100.6(3) . .
N5 Cu1 N5 C14 -144.3(4) 2_556 .
N1 Cu1 N5 C10 161.1(3) 2_556 .
N1 Cu1 N5 C10 -61.8(3) . .
N5 Cu1 N5 C10 53.3(3) 2_556 .
N3 N4 C1 C2 -179.6(3) . .
N4 C1 C2 C7A -34.5(11) . .
N4 C1 C2 C3 179.3(3) . .
N4 C1 C2 C7 -2.6(8) . .
N4 C1 C2 C7B 22.8(9) . .
C7A C2 C3 C4 33.8(10) . .
C7 C2 C3 C4 2.9(8) . .
C7B C2 C3 C4 -21.2(9) . .
C1 C2 C3 C4 -179.0(4) . .
C2 C3 C4 C5 -3.2(8) . .
C3 C4 C5 C6 2.7(12) . .
C3 C4 C5 C6B 31.6(12) . .
C3 C4 C5 C6A -26.8(11) . .
C3 C4 C5 Cl1 -177.3(4) . .
C4 C5 C6 C7 -1.9(16) . .
C6B C5 C6 C7 -82(3) . .
C6A C5 C6 C7 74(2) . .
Cl1 C5 C6 C7 178.1(9) . .
C5 C6 C7 C2 1.6(18) . .
C7A C2 C7 C6 -92(2) . .
C3 C2 C7 C6 -2.2(15) . .
C7B C2 C7 C6 86(4) . .
C1 C2 C7 C6 179.8(9) . .
C4 C5 C6A C7A 29.1(19) . .
C6 C5 C6A C7A -89(2) . .
C6B C5 C6A C7A -76.0(19) . .
Cl1 C5 C6A C7A 179.8(13) . .
C3 C2 C7A C6A -31(2) . .
C7 C2 C7A C6A 74(2) . .
C7B C2 C7A C6A 73(2) . .
C1 C2 C7A C6A -177.7(14) . .
C5 C6A C7A C2 0(3) . .
C4 C5 C6B C7B -35.8(18) . .
C6 C5 C6B C7B 79(3) . .
C6A C5 C6B C7B 64.6(17) . .
Cl1 C5 C6B C7B 172.3(12) . .
C5 C6B C7B C2 12(2) . .
C7A C2 C7B C6B -86(2) . .
C3 C2 C7B C6B 15.9(19) . .
C7 C2 C7B C6B -87(4) . .
C1 C2 C7B C6B 172.5(13) . .
N1 N2 C8 N3 -1.0(6) . .
C9 N3 C8 N2 0.7(6) . .
N4 N3 C8 N2 -179.1(5) . .
N2 N1 C9 N3 -0.5(5) . .
Cu1 N1 C9 N3 176.5(3) . .
C8 N3 C9 N1 -0.1(5) . .
N4 N3 C9 N1 179.7(5) . .
C14 N5 C10 C11 -0.8(6) . .
Cu1 N5 C10 C11 162.1(3) . .
N5 C10 C11 C12 -0.1(6) . .
C10 C11 C12 C13 1.5(6) . .
C10 C11 C12 C12 -178.4(4) . 7_556
C11 C12 C13 C14 -2.1(6) . .
C12 C12 C13 C14 177.9(4) 7_556 .
C10 N5 C14 C13 0.2(6) . .
Cu1 N5 C14 C13 -162.9(3) . .
C12 C13 C14 N5 1.3(7) . .
O3 Cl2 O1 Cl2 -147.7(14) 2_556 2_556
O3A Cl2 O1 Cl2 172.2(13) 2_556 2_556
O4A Cl2 O1 Cl2 -59.4(13) 2_556 2_556
O2 Cl2 O1 Cl2 134.7(11) . 2_556
O3 Cl2 O1 Cl2 -10.8(12) . 2_556
O4A Cl2 O1 Cl2 -91.0(12) . 2_556
O4 Cl2 O1 Cl2 -118.6(12) . 2_556
O3A Cl2 O1 Cl2 24.7(11) . 2_556
O2 Cl2 O1 Cl2 58.5(10) 2_556 2_556
O4 Cl2 O1 Cl2 -35.6(11) 2_556 2_556
O3 Cl2 O2 Cl2 112.0(12) 2_556 2_556
O3A Cl2 O2 Cl2 107.9(13) 2_556 2_556
O4A Cl2 O2 Cl2 66(3) 2_556 2_556
O3 Cl2 O2 Cl2 -22.8(12) . 2_556
O4A Cl2 O2 Cl2 56.8(10) . 2_556
O1 Cl2 O2 Cl2 -166.2(7) . 2_556
O4 Cl2 O2 Cl2 88.9(9) . 2_556
O3A Cl2 O2 Cl2 -55.7(9) . 2_556
O2 Cl2 O2 Cl2 -72.7(6) 2_556 2_556
O4 Cl2 O2 Cl2 -4.5(14) 2_556 2_556
Cl2 Cl2 O3 O4 127(3) 2_556 2_556
O3 Cl2 O3 O4 52.9(17) 2_556 2_556
O3A Cl2 O3 O4 117(2) 2_556 2_556
O4A Cl2 O3 O4 1(2) 2_556 2_556
O2 Cl2 O3 O4 160.1(18) . 2_556
O4A Cl2 O3 O4 55(2) . 2_556
O1 Cl2 O3 O4 -58(2) . 2_556
O4 Cl2 O3 O4 48(3) . 2_556
O3A Cl2 O3 O4 -134(3) . 2_556
O2 Cl2 O3 O4 -147(2) 2_556 2_556
O3 Cl2 O3 Cl2 -74(2) 2_556 2_556
O3A Cl2 O3 Cl2 -10(3) 2_556 2_556
O4A Cl2 O3 Cl2 -126.2(17) 2_556 2_556
O2 Cl2 O3 Cl2 33.2(15) . 2_556
O4A Cl2 O3 Cl2 -72.1(12) . 2_556
O1 Cl2 O3 Cl2 174.9(7) . 2_556
O4 Cl2 O3 Cl2 -78.6(12) . 2_556
O3A Cl2 O3 Cl2 98.8(19) . 2_556
O2 Cl2 O3 Cl2 86.0(10) 2_556 2_556
O4 Cl2 O3 Cl2 -127(3) 2_556 2_556
Cl2 Cl2 O4 O3 130(3) 2_556 2_556
O3A Cl2 O4 O3 35(3) 2_556 2_556
O4A Cl2 O4 O3 -140(3) 2_556 2_556
O2 Cl2 O4 O3 47(3) . 2_556
O3 Cl2 O4 O3 174(2) . 2_556
O4A Cl2 O4 O3 162(4) . 2_556
O1 Cl2 O4 O3 -67(3) . 2_556
O3A Cl2 O4 O3 171(3) . 2_556
O2 Cl2 O4 O3 122(4) 2_556 2_556
O4 Cl2 O4 O3 -165(3) 2_556 2_556
O3 Cl2 O4 Cl2 -130(3) 2_556 2_556
O3A Cl2 O4 Cl2 -94.8(10) 2_556 2_556
O4A Cl2 O4 Cl2 89.6(12) 2_556 2_556
O2 Cl2 O4 Cl2 -82.8(6) . 2_556
O3 Cl2 O4 Cl2 43.5(10) . 2_556
O4A Cl2 O4 Cl2 32(2) . 2_556
O1 Cl2 O4 Cl2 163.0(7) . 2_556
O3A Cl2 O4 Cl2 41.3(11) . 2_556
O2 Cl2 O4 Cl2 -8(3) 2_556 2_556
O4 Cl2 O4 Cl2 65.1(9) 2_556 2_556
Cl2 Cl2 O4A O4A -115(2) 2_556 2_556
O3 Cl2 O4A O4A 112(3) 2_556 2_556
O3A Cl2 O4A O4A 149(2) 2_556 2_556
O2 Cl2 O4A O4A 176.3(16) . 2_556
O3 Cl2 O4A O4A -66.8(19) . 2_556
O1 Cl2 O4A O4A 43(2) . 2_556
O4 Cl2 O4A O4A 101(3) . 2_556
O3A Cl2 O4A O4A -72(2) . 2_556
O2 Cl2 O4A O4A -94.6(19) 2_556 2_556
O4 Cl2 O4A O4A -37.9(13) 2_556 2_556
O3 Cl2 O4A Cl2 -133.1(17) 2_556 2_556
O3A Cl2 O4A Cl2 -95.8(10) 2_556 2_556
O4A Cl2 O4A Cl2 115(2) 2_556 2_556
O2 Cl2 O4A Cl2 -68.4(9) . 2_556
O3 Cl2 O4A Cl2 48.4(11) . 2_556
O1 Cl2 O4A Cl2 158.1(9) . 2_556
O4 Cl2 O4A Cl2 -144(2) . 2_556
O3A Cl2 O4A Cl2 43.0(9) . 2_556
O2 Cl2 O4A Cl2 20.7(11) 2_556 2_556
O4 Cl2 O4A Cl2 77.4(14) 2_556 2_556
O3 Cl2 O3A Cl2 -29(7) 2_556 2_556
O3A Cl2 O3A Cl2 59.1(15) 2_556 2_556
O4A Cl2 O3A Cl2 -91.8(9) 2_556 2_556
O2 Cl2 O3A Cl2 73.3(7) . 2_556
O3 Cl2 O3A Cl2 -54.1(17) . 2_556
O4A Cl2 O3A Cl2 -45.3(9) . 2_556
O1 Cl2 O3A Cl2 -170.6(4) . 2_556
O4 Cl2 O3A Cl2 -50.5(13) . 2_556
O2 Cl2 O3A Cl2 104.0(12) 2_556 2_556
O4 Cl2 O3A Cl2 -78.1(9) 2_556 2_556
