#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/80/4338031.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_4338031
loop_
_publ_author_name
'Vasylevs'kyy, Sergiy I.'
'Senchyk, Ganna A.'
'Lysenko, Andrey B.'
'Rusanov, Eduard B.'
'Chernega, Alexander N.'
'Jezierska, Julia'
'Krautscheid, Harald'
'Domasevitch, Konstantin V.'
'Ozarowski, Andrew'
_publ_section_title
;
 1,2,4-Triazolyl-Carboxylate-Based MOFs Incorporating Triangular
 Cu(II)-Hydroxo Clusters: Topological Metamorphosis and Magnetism.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3642
_journal_paper_doi               10.1021/ic403148f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C15 H22 Cl2 Cu3 N9 O16.5'
_chemical_formula_weight         853.94
_chemical_name_common
'[Cu3(OH)(trala)3(ClO4)0.5](ClO4)1.5•1.5H2O'
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.0614(7)
_cell_length_b                   12.0614(7)
_cell_length_c                   36.028(5)
_cell_measurement_reflns_used    4366
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      2.25
_cell_volume                     4539.1(7)
_computing_cell_refinement       'SMART-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SMART-NT (Bruker, 1998)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10187
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         5.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.352
_exptl_absorpt_correction_T_max  0.7988
_exptl_absorpt_correction_T_min  0.4044
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2639
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0458
_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)+(0.0974P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                2056
_reflns_number_total             2639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403148f_si_002.cif
_cod_data_source_block           (2)
_cod_depositor_comments
;Adding full bibliography for 4338030--4338032.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_original_formula_sum        'C15 H22 Cl2 Cu3 N9 O16.50'
_cod_database_code               4338031
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
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
Cu1 Cu 0.16647(5) 0.00320(4) 0.628669(16) 0.0276(2) Uani 1 1 d .
N1 N 0.2557(3) 0.1932(3) 0.62448(12) 0.0263(8) Uani 1 1 d .
N2 N 0.1865(3) 0.2528(3) 0.62118(12) 0.0258(8) Uani 1 1 d .
N3 N 0.3828(3) 0.3878(3) 0.60630(11) 0.0239(8) Uani 1 1 d .
O1 O 0.0000 0.0000 0.64047(16) 0.0235(11) Uani 1 3 d S
H1A H 0.0000 0.0000 0.6665 0.035 Uiso 1 3 d SR
C1 C 0.3735(4) 0.2755(4) 0.61574(14) 0.0292(10) Uani 1 1 d .
H1 H 0.4411 0.2592 0.6160 0.035 Uiso 1 1 calc R
C2 C 0.2633(4) 0.3696(4) 0.61047(13) 0.0274(10) Uani 1 1 d .
H2 H 0.2398 0.4311 0.6063 0.033 Uiso 1 1 calc R
C3 C 0.4950(4) 0.5054(5) 0.59127(13) 0.0308(10) Uani 1 1 d .
H3 H 0.4680 0.5683 0.5864 0.037 Uiso 1 1 calc R
C4 C 0.6066(4) 0.5650(4) 0.61925(14) 0.0250(9) Uani 1 1 d .
C5 C 0.5383(7) 0.4785(7) 0.55584(18) 0.064(2) Uani 1 1 d .
H5A H 0.4682 0.4418 0.5386 0.096 Uiso 1 1 calc R
H5B H 0.5685 0.4195 0.5601 0.096 Uiso 1 1 calc R
H5C H 0.6064 0.5567 0.5458 0.096 Uiso 1 1 calc R
Cl3 Cl 0.0000 0.0000 0.5483(2) 0.107(2) Uani 0.50 3 d SPD
O8 O 0.1327(16) 0.0155(13) 0.5601(4) 0.107(2) Uani 0.50 1 d P
O9 O 0.0000 0.0000 0.5086(2) 0.107(2) Uani 0.50 3 d SPD
Cl2 Cl 0.3333 0.6667 0.80472(10) 0.0787(10) Uani 1 3 d SD
O6 O 0.4056(13) 0.7972(4) 0.7929(3) 0.068(3) Uiso 0.45 1 d PD
O7 O 0.3333 0.6667 0.84442(10) 0.067(5) Uiso 0.45 3 d SPD
O6A O 0.367(3) 0.572(3) 0.8145(10) 0.063(13) Uiso 0.10 1 d PD
O7A O 0.3333 0.6667 0.76503(10) 0.077(9) Uiso 0.30 3 d SPD
O6B O 0.349(3) 0.7918(14) 0.8012(8) 0.098(11) Uiso 0.20 1 d PD
Cl1 Cl 0.3333 0.6667 0.6667 0.0390(7) Uani 1 6 d SD
O4 O 0.3333 0.6667 0.7099(4) 0.078(4) Uiso 0.75 3 d SP
O5 O 0.4270(6) 0.6322(9) 0.6569(3) 0.108(3) Uiso 0.75 1 d PD
O2 O 0.6224(3) 0.4962(3) 0.64102(10) 0.0328(8) Uani 1 1 d .
O3 O 0.6758(3) 0.6836(3) 0.61367(13) 0.0364(9) Uani 1 1 d .
O1W O 0.474(3) 0.462(3) 0.8331(5) 0.177(9) Uiso 0.50 1 d P
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
O3 Cu1 N1 94.07(14) 2_655 .
O3 Cu1 N2 86.28(15) 2_655 3
N1 Cu1 N2 167.31(17) . 3
O3 Cu1 O1 174.11(17) 2_655 .
N1 Cu1 O1 89.91(11) . .
N2 Cu1 O1 88.88(11) 3 .
O3 Cu1 O2 99.08(15) 2_655 12_446
N1 Cu1 O2 106.66(15) . 12_446
N2 Cu1 O2 85.77(14) 3 12_446
O1 Cu1 O2 83.90(18) . 12_446
O3 Cu1 O8 85.1(4) 2_655 .
N1 Cu1 O8 82.4(3) . .
N2 Cu1 O8 85.0(3) 3 .
O1 Cu1 O8 91.1(4) . .
O2 Cu1 O8 169.5(4) 12_446 .
O3 Cu1 Cu1 150.14(11) 2_655 2
N1 Cu1 Cu1 59.07(11) . 2
N2 Cu1 Cu1 116.91(11) 3 2
O1 Cu1 Cu1 32.13(6) . 2
O2 Cu1 Cu1 101.06(8) 12_446 2
O8 Cu1 Cu1 78.9(4) . 2
C1 N1 N2 107.6(3) . .
C1 N1 Cu1 130.7(3) . .
N2 N1 Cu1 119.7(2) . .
C2 N2 N1 107.9(3) . .
C2 N2 Cu1 128.9(3) . 2
N1 N2 Cu1 123.0(2) . 2
C1 N3 C2 105.2(4) . .
C1 N3 C3 129.0(3) . .
C2 N3 C3 125.6(3) . .
Cu1 O1 Cu1 115.75(11) 3 .
Cu1 O1 Cu1 115.75(11) 3 2
Cu1 O1 Cu1 115.75(11) . 2
Cu1 O1 H1A 102.1 3 .
Cu1 O1 H1A 102.1 . .
Cu1 O1 H1A 102.1 2 .
N1 C1 N3 109.8(4) . .
N1 C1 H1 125.1 . .
N3 C1 H1 125.1 . .
N2 C2 N3 109.5(4) . .
N2 C2 H2 125.3 . .
N3 C2 H2 125.3 . .
C5 C3 N3 111.0(5) . .
C5 C3 C4 110.2(5) . .
N3 C3 C4 111.8(4) . .
C5 C3 H3 107.9 . .
N3 C3 H3 107.9 . .
C4 C3 H3 107.9 . .
O2 C4 O3 129.2(4) . .
O2 C4 C3 119.9(4) . .
O3 C4 C3 110.6(4) . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O9 Cl3 O8 105.7(6) . 3
O9 Cl3 O8 105.7(6) . 2
O8 Cl3 O8 112.9(5) 3 2
O9 Cl3 O8 105.7(6) . .
O8 Cl3 O8 112.9(5) 3 .
O8 Cl3 O8 112.9(5) 2 .
O9 Cl3 O9 0.000(2) . 4_556
O8 Cl3 O9 105.7(6) 3 4_556
O8 Cl3 O9 105.7(6) 2 4_556
O8 Cl3 O9 105.7(6) . 4_556
Cl3 O8 Cu1 116.3(9) . .
O9 O9 Cl3 180.000(6) 4_556 .
O9 O9 Cl3 0.000(1) 4_556 4_556
Cl3 O9 Cl3 180.000(3) . 4_556
O7A Cl2 O6A 104.3(15) . 3_565
O7A Cl2 O6A 104.3(15) . 2_665
O6A Cl2 O6A 114.1(12) 3_565 2_665
O7A Cl2 O6A 104.3(15) . .
O6A Cl2 O6A 114.1(12) 3_565 .
O6A Cl2 O6A 114.1(12) 2_665 .
O7A Cl2 O6 72.7(5) . 2_665
O6A Cl2 O6 33.7(14) 3_565 2_665
O6A Cl2 O6 133.7(16) 2_665 2_665
O6A Cl2 O6 111.2(17) . 2_665
O7A Cl2 O6 72.7(5) . .
O6A Cl2 O6 111.2(17) 3_565 .
O6A Cl2 O6 33.7(14) 2_665 .
O6A Cl2 O6 133.7(16) . .
O6 Cl2 O6 111.6(5) 2_665 .
O7A Cl2 O6 72.7(5) . 3_565
O6A Cl2 O6 133.7(16) 3_565 3_565
O6A Cl2 O6 111.2(17) 2_665 3_565
O6A Cl2 O6 33.7(14) . 3_565
O6 Cl2 O6 111.6(5) 2_665 3_565
O6 Cl2 O6 111.6(5) . 3_565
O7A Cl2 O6B 84.9(12) . .
O6A Cl2 O6B 83(2) 3_565 .
O6A Cl2 O6B 43.2(18) 2_665 .
O6A Cl2 O6B 157.3(19) . .
O6 Cl2 O6B 91.3(14) 2_665 .
O6 Cl2 O6B 29.2(12) . .
O6 Cl2 O6B 140.6(14) 3_565 .
O7A Cl2 O6B 84.9(12) . 2_665
O6A Cl2 O6B 43.2(18) 3_565 2_665
O6A Cl2 O6B 157.3(19) 2_665 2_665
O6A Cl2 O6B 83(2) . 2_665
O6 Cl2 O6B 29.2(13) 2_665 2_665
O6 Cl2 O6B 140.6(14) . 2_665
O6 Cl2 O6B 91.3(14) 3_565 2_665
O6B Cl2 O6B 119.2(4) . 2_665
O7A Cl2 O6B 84.9(12) . 3_565
O6A Cl2 O6B 157.3(19) 3_565 3_565
O6A Cl2 O6B 83(2) 2_665 3_565
O6A Cl2 O6B 43.2(19) . 3_565
O6 Cl2 O6B 140.6(14) 2_665 3_565
O6 Cl2 O6B 91.3(14) . 3_565
O6 Cl2 O6B 29.2(12) 3_565 3_565
O6B Cl2 O6B 119.2(4) . 3_565
O6B Cl2 O6B 119.2(4) 2_665 3_565
O7A Cl2 O7 180.000(1) . .
O6A Cl2 O7 75.7(15) 3_565 .
O6A Cl2 O7 75.7(15) 2_665 .
O6A Cl2 O7 75.7(15) . .
O6 Cl2 O7 107.3(5) 2_665 .
O6 Cl2 O7 107.3(5) . .
O6 Cl2 O7 107.3(5) 3_565 .
O6B Cl2 O7 95.1(12) . .
O6B Cl2 O7 95.1(12) 2_665 .
O6B Cl2 O7 95.1(12) 3_565 .
O6B O6 O6A 85(4) . 2_665
O6B O6 Cl2 75.4(6) . .
O6A O6 Cl2 73.2(7) 2_665 .
O6B O6 O7A 98(2) . .
O6A O6 O7A 123.2(13) 2_665 .
Cl2 O6 O7A 53.6(3) . .
Cl2 O7 O6A 52.1(7) . 3_565
Cl2 O7 O6A 52.1(7) . 2_665
O6A O7 O6A 86.3(11) 3_565 2_665
Cl2 O7 O6A 52.1(7) . .
O6A O7 O6A 86.3(11) 3_565 .
O6A O7 O6A 86.3(11) 2_665 .
O6 O6A O6B 43(2) 3_565 3_565
O6 O6A Cl2 73.2(7) 3_565 .
O6B O6A Cl2 68.4(9) 3_565 .
O6 O6A O7 122.0(12) 3_565 .
O6B O6A O7 94(2) 3_565 .
Cl2 O6A O7 52.2(8) . .
Cl2 O7A O6 53.6(3) . .
Cl2 O7A O6 53.6(3) . 2_665
O6 O7A O6 88.4(4) . 2_665
Cl2 O7A O6 53.6(3) . 3_565
O6 O7A O6 88.4(4) . 3_565
O6 O7A O6 88.4(4) 2_665 3_565
O6 O6B O6A 52(3) . 2_665
O6 O6B Cl2 75.4(6) . .
O6A O6B Cl2 68.4(9) 2_665 .
O5 Cl1 O5 93.3(8) 10_566 2_665
O5 Cl1 O5 151.1(8) 10_566 3_565
O5 Cl1 O5 114.2(3) 2_665 3_565
O5 Cl1 O5 114.2(3) 10_566 11_556
O5 Cl1 O5 151.1(8) 2_665 11_556
O5 Cl1 O5 41.2(7) 3_565 11_556
O5 Cl1 O5 41.2(7) 10_566 .
O5 Cl1 O5 114.2(3) 2_665 .
O5 Cl1 O5 114.2(3) 3_565 .
O5 Cl1 O5 93.3(8) 11_556 .
O5 Cl1 O5 114.2(3) 10_566 12_456
O5 Cl1 O5 41.2(7) 2_665 12_456
O5 Cl1 O5 93.3(8) 3_565 12_456
O5 Cl1 O5 114.2(3) 11_556 12_456
O5 Cl1 O5 151.1(8) . 12_456
O5 Cl1 O4 104.2(4) 10_566 10_566
O5 Cl1 O4 75.8(4) 2_665 10_566
O5 Cl1 O4 75.8(4) 3_565 10_566
O5 Cl1 O4 104.2(4) 11_556 10_566
O5 Cl1 O4 75.8(4) . 10_566
O5 Cl1 O4 104.2(4) 12_456 10_566
O5 Cl1 O4 75.8(4) 10_566 .
O5 Cl1 O4 104.2(4) 2_665 .
O5 Cl1 O4 104.2(4) 3_565 .
O5 Cl1 O4 75.8(4) 11_556 .
O5 Cl1 O4 104.2(4) . .
O5 Cl1 O4 75.8(4) 12_456 .
O4 Cl1 O4 179.998(4) 10_566 .
O5 O5 Cl1 69.4(3) 10_566 .
C4 O2 Cu1 136.8(3) . 12_556
C4 O3 Cu1 142.5(4) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.954(3) 2_655
Cu1 N1 1.992(3) .
Cu1 N2 2.001(3) 3
Cu1 O1 2.0337(13) .
Cu1 O2 2.359(4) 12_446
Cu1 O8 2.519(15) .
Cu1 Cu1 3.4447(9) 2
N1 C1 1.300(6) .
N1 N2 1.352(6) .
N2 C2 1.298(6) .
N2 Cu1 2.001(3) 2
N3 C1 1.346(5) .
N3 C2 1.353(5) .
N3 C3 1.489(6) .
O1 Cu1 2.0337(13) 3
O1 Cu1 2.0337(13) 2
O1 H1A 0.9377 .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C5 1.476(8) .
C3 C4 1.542(6) .
C3 H3 0.9800 .
C4 O2 1.224(6) .
C4 O3 1.261(5) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
Cl3 O9 1.4298(10) .
Cl3 O8 1.575(17) 3
Cl3 O8 1.575(17) 2
Cl3 O8 1.575(17) .
Cl3 O9 2.049(16) 4_556
O9 O9 0.619(16) 4_556
O9 Cl3 2.049(16) 4_556
Cl2 O7A 1.4301(10) .
Cl2 O6A 1.4300(11) 3_565
Cl2 O6A 1.4300(11) 2_665
Cl2 O6A 1.4300(10) .
Cl2 O6 1.4301(11) 2_665
Cl2 O6 1.4301(11) .
Cl2 O6 1.4301(10) 3_565
Cl2 O6B 1.4302(11) .
Cl2 O6B 1.4302(11) 2_665
Cl2 O6B 1.4302(11) 3_565
Cl2 O7 1.4304(10) .
O6 O6B 0.72(3) .
O6 O6A 0.83(3) 2_665
O6 O7A 1.696(11) .
O7 O6A 1.75(3) 3_565
O7 O6A 1.75(3) 2_665
O7 O6A 1.75(3) .
O6A O6 0.83(3) 3_565
O6A O6B 1.05(4) 3_565
O7A O6 1.696(11) 2_665
O7A O6 1.696(11) 3_565
O6B O6A 1.05(4) 2_665
Cl1 O5 1.4293(10) 10_566
Cl1 O5 1.4294(10) 2_665
Cl1 O5 1.4294(11) 3_565
Cl1 O5 1.4294(11) 11_556
Cl1 O5 1.4294(10) .
Cl1 O5 1.4294(10) 12_456
Cl1 O4 1.559(14) 10_566
Cl1 O4 1.559(14) .
O5 O5 1.005(16) 10_566
O2 Cu1 2.359(4) 12_556
O3 Cu1 1.954(3) 3_665
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
O3 Cu1 N1 C1 -1.7(5) 2_655 .
N2 Cu1 N1 C1 -92.9(9) 3 .
O1 Cu1 N1 C1 -177.3(5) . .
O2 Cu1 N1 C1 99.0(5) 12_446 .
O8 Cu1 N1 C1 -86.2(6) . .
Cu1 Cu1 N1 C1 -167.8(5) 2 .
O3 Cu1 N1 N2 160.2(4) 2_655 .
N2 Cu1 N1 N2 69.1(9) 3 .
O1 Cu1 N1 N2 -15.4(4) . .
O2 Cu1 N1 N2 -99.0(3) 12_446 .
O8 Cu1 N1 N2 75.7(5) . .
Cu1 Cu1 N1 N2 -5.9(3) 2 .
C1 N1 N2 C2 0.1(5) . .
Cu1 N1 N2 C2 -165.6(3) . .
C1 N1 N2 Cu1 176.2(3) . 2
Cu1 N1 N2 Cu1 10.5(5) . 2
O3 Cu1 O1 Cu1 23.1(19) 2_655 3
N1 Cu1 O1 Cu1 155.6(3) . 3
N2 Cu1 O1 Cu1 -11.7(3) 3 3
O2 Cu1 O1 Cu1 -97.6(3) 12_446 3
O8 Cu1 O1 Cu1 73.2(4) . 3
Cu1 Cu1 O1 Cu1 140.2(5) 2 3
O3 Cu1 O1 Cu1 -117.1(16) 2_655 2
N1 Cu1 O1 Cu1 15.4(3) . 2
N2 Cu1 O1 Cu1 -151.9(3) 3 2
O2 Cu1 O1 Cu1 122.2(3) 12_446 2
O8 Cu1 O1 Cu1 -67.0(4) . 2
N2 N1 C1 N3 -0.8(6) . .
Cu1 N1 C1 N3 162.8(4) . .
C2 N3 C1 N1 1.1(6) . .
C3 N3 C1 N1 -174.1(4) . .
N1 N2 C2 N3 0.5(5) . .
Cu1 N2 C2 N3 -175.2(3) 2 .
C1 N3 C2 N2 -1.0(6) . .
C3 N3 C2 N2 174.4(4) . .
C1 N3 C3 C5 59.5(7) . .
C2 N3 C3 C5 -114.7(6) . .
C1 N3 C3 C4 -64.0(6) . .
C2 N3 C3 C4 121.8(5) . .
C5 C3 C4 O2 -92.9(6) . .
N3 C3 C4 O2 31.1(6) . .
C5 C3 C4 O3 82.4(5) . .
N3 C3 C4 O3 -153.7(4) . .
O9 Cl3 O8 Cu1 -175.4(4) . .
O8 Cl3 O8 Cu1 -60.3(10) 3 .
O8 Cl3 O8 Cu1 69.4(9) 2 .
O9 Cl3 O8 Cu1 -175.4(4) 4_556 .
O3 Cu1 O8 Cl3 168.3(7) 2_655 .
N1 Cu1 O8 Cl3 -96.9(7) . .
N2 Cu1 O8 Cl3 81.6(7) 3 .
O1 Cu1 O8 Cl3 -7.2(7) . .
O2 Cu1 O8 Cl3 54(2) 12_446 .
Cu1 Cu1 O8 Cl3 -37.1(6) 2 .
O8 Cl3 O9 O9 0(100) 3 4_556
O8 Cl3 O9 O9 0(100) 2 4_556
O8 Cl3 O9 O9 0(100) . 4_556
O8 Cl3 O9 Cl3 0(100) 3 4_556
O8 Cl3 O9 Cl3 0(100) 2 4_556
O8 Cl3 O9 Cl3 0(100) . 4_556
O9 Cl3 O9 Cl3 0.0 4_556 4_556
O7A Cl2 O6 O6B 112(3) . .
O6A Cl2 O6 O6B 13(4) 3_565 .
O6A Cl2 O6 O6B -89(4) 2_665 .
O6A Cl2 O6 O6B -155(3) . .
O6 Cl2 O6 O6B 49(3) 2_665 .
O6 Cl2 O6 O6B 174(3) 3_565 .
O6B Cl2 O6 O6B 53.1(16) 2_665 .
O6B Cl2 O6 O6B -164(4) 3_565 .
O7 Cl2 O6 O6B -68(3) . .
O7A Cl2 O6 O6A -159(3) . 2_665
O6A Cl2 O6 O6A 102(4) 3_565 2_665
O6A Cl2 O6 O6A -65(3) . 2_665
O6 Cl2 O6 O6A 138(3) 2_665 2_665
O6 Cl2 O6 O6A -96(3) 3_565 2_665
O6B Cl2 O6 O6A 89(4) . 2_665
O6B Cl2 O6 O6A 143(3) 2_665 2_665
O6B Cl2 O6 O6A -75(3) 3_565 2_665
O7 Cl2 O6 O6A 21(3) . 2_665
O6A Cl2 O6 O7A -99.0(17) 3_565 .
O6A Cl2 O6 O7A 159(3) 2_665 .
O6A Cl2 O6 O7A 94(2) . .
O6 Cl2 O6 O7A -62.8(7) 2_665 .
O6 Cl2 O6 O7A 62.8(7) 3_565 .
O6B Cl2 O6 O7A -112(3) . .
O6B Cl2 O6 O7A -58(2) 2_665 .
O6B Cl2 O6 O7A 84.3(12) 3_565 .
O7 Cl2 O6 O7A 180.000(7) . .
O7A Cl2 O7 O6A -75(100) . 3_565
O6A Cl2 O7 O6A 120.000(15) 2_665 3_565
O6A Cl2 O7 O6A -120.000(14) . 3_565
O6 Cl2 O7 O6A -11.9(17) 2_665 3_565
O6 Cl2 O7 O6A 108.1(17) . 3_565
O6 Cl2 O7 O6A -131.9(17) 3_565 3_565
O6B Cl2 O7 O6A 81(2) . 3_565
O6B Cl2 O7 O6A -39(2) 2_665 3_565
O6B Cl2 O7 O6A -159(2) 3_565 3_565
O7A Cl2 O7 O6A 165(100) . 2_665
O6A Cl2 O7 O6A -120.000(10) 3_565 2_665
O6A Cl2 O7 O6A 120.000(10) . 2_665
O6 Cl2 O7 O6A -131.9(17) 2_665 2_665
O6 Cl2 O7 O6A -11.9(17) . 2_665
O6 Cl2 O7 O6A 108.1(17) 3_565 2_665
O6B Cl2 O7 O6A -39(2) . 2_665
O6B Cl2 O7 O6A -159(2) 2_665 2_665
O6B Cl2 O7 O6A 81(2) 3_565 2_665
O7A Cl2 O7 O6A 45(100) . .
O6A Cl2 O7 O6A 120.00(6) 3_565 .
O6A Cl2 O7 O6A -120.00(5) 2_665 .
O6 Cl2 O7 O6A 108.1(17) 2_665 .
O6 Cl2 O7 O6A -131.9(17) . .
O6 Cl2 O7 O6A -11.9(17) 3_565 .
O6B Cl2 O7 O6A -159(2) . .
O6B Cl2 O7 O6A 81(2) 2_665 .
O6B Cl2 O7 O6A -39(2) 3_565 .
O7A Cl2 O6A O6 21(3) . 3_565
O6A Cl2 O6A O6 134(3) 3_565 3_565
O6A Cl2 O6A O6 -92(4) 2_665 3_565
O6 Cl2 O6A O6 97(3) 2_665 3_565
O6 Cl2 O6A O6 -59(4) . 3_565
O6B Cl2 O6A O6 -91(5) . 3_565
O6B Cl2 O6A O6 104(3) 2_665 3_565
O6B Cl2 O6A O6 -45(2) 3_565 3_565
O7 Cl2 O6A O6 -159(3) . 3_565
O7A Cl2 O6A O6B 66(3) . 3_565
O6A Cl2 O6A O6B 179(2) 3_565 3_565
O6A Cl2 O6A O6B -47(4) 2_665 3_565
O6 Cl2 O6A O6B 143(2) 2_665 3_565
O6 Cl2 O6A O6B -14(4) . 3_565
O6 Cl2 O6A O6B 45(2) 3_565 3_565
O6B Cl2 O6A O6B -46(5) . 3_565
O6B Cl2 O6A O6B 149(3) 2_665 3_565
O7 Cl2 O6A O6B -114(3) . 3_565
O7A Cl2 O6A O7 180.00(6) . .
O6A Cl2 O6A O7 -67(2) 3_565 .
O6A Cl2 O6A O7 67(2) 2_665 .
O6 Cl2 O6A O7 -103.3(9) 2_665 .
O6 Cl2 O6A O7 100.4(18) . .
O6 Cl2 O6A O7 159(3) 3_565 .
O6B Cl2 O6A O7 68(5) . .
O6B Cl2 O6A O7 -97.2(13) 2_665 .
O6B Cl2 O6A O7 114(3) 3_565 .
Cl2 O7 O6A O6 24(3) . 3_565
O6A O7 O6A O6 67(3) 3_565 3_565
O6A O7 O6A O6 -20(3) 2_665 3_565
Cl2 O7 O6A O6B 58.5(17) . 3_565
O6A O7 O6A O6B 101.7(14) 3_565 3_565
O6A O7 O6A O6B 15(2) 2_665 3_565
O6A O7 O6A Cl2 43.3(5) 3_565 .
O6A O7 O6A Cl2 -43.3(5) 2_665 .
O6A Cl2 O7A O6 108.1(17) 3_565 .
O6A Cl2 O7A O6 -11.9(17) 2_665 .
O6A Cl2 O7A O6 -131.9(17) . .
O6 Cl2 O7A O6 120.000(6) 2_665 .
O6 Cl2 O7A O6 -120.000(5) 3_565 .
O6B Cl2 O7A O6 27.1(14) . .
O6B Cl2 O7A O6 147.1(14) 2_665 .
O6B Cl2 O7A O6 -92.9(14) 3_565 .
O7 Cl2 O7A O6 -176(100) . .
O6A Cl2 O7A O6 -11.9(17) 3_565 2_665
O6A Cl2 O7A O6 -131.9(17) 2_665 2_665
O6A Cl2 O7A O6 108.1(17) . 2_665
O6 Cl2 O7A O6 -120.000(6) . 2_665
O6 Cl2 O7A O6 120.000(5) 3_565 2_665
O6B Cl2 O7A O6 -92.9(14) . 2_665
O6B Cl2 O7A O6 27.1(14) 2_665 2_665
O6B Cl2 O7A O6 147.1(14) 3_565 2_665
O7 Cl2 O7A O6 64(100) . 2_665
O6A Cl2 O7A O6 -131.9(17) 3_565 3_565
O6A Cl2 O7A O6 108.1(17) 2_665 3_565
O6A Cl2 O7A O6 -11.9(17) . 3_565
O6 Cl2 O7A O6 -120.00(2) 2_665 3_565
O6 Cl2 O7A O6 120.00(2) . 3_565
O6B Cl2 O7A O6 147.1(14) . 3_565
O6B Cl2 O7A O6 -92.9(14) 2_665 3_565
O6B Cl2 O7A O6 27.1(14) 3_565 3_565
O7 Cl2 O7A O6 -56(100) . 3_565
O6B O6 O7A Cl2 -65.3(19) . .
O6A O6 O7A Cl2 24(3) 2_665 .
O6B O6 O7A O6 -21(2) . 2_665
O6A O6 O7A O6 68(3) 2_665 2_665
Cl2 O6 O7A O6 44.24(18) . 2_665
O6B O6 O7A O6 -109.6(18) . 3_565
O6A O6 O7A O6 -20(3) 2_665 3_565
Cl2 O6 O7A O6 -44.24(18) . 3_565
Cl2 O6 O6B O6A 73.8(11) . 2_665
O7A O6 O6B O6A 122.9(11) . 2_665
O6A O6 O6B Cl2 -73.8(11) 2_665 .
O7A O6 O6B Cl2 49.1(9) . .
O7A Cl2 O6B O6 -63(3) . .
O6A Cl2 O6B O6 -168(3) 3_565 .
O6A Cl2 O6B O6 54(3) 2_665 .
O6A Cl2 O6B O6 53(6) . .
O6 Cl2 O6B O6 -136(3) 2_665 .
O6 Cl2 O6B O6 -8(4) 3_565 .
O6B Cl2 O6B O6 -144.4(16) 2_665 .
O6B Cl2 O6B O6 18(4) 3_565 .
O7 Cl2 O6B O6 117(3) . .
O7A Cl2 O6B O6A -117(3) . 2_665
O6A Cl2 O6B O6A 138(4) 3_565 2_665
O6A Cl2 O6B O6A -2(5) . 2_665
O6 Cl2 O6B O6A 170(3) 2_665 2_665
O6 Cl2 O6B O6A -54(3) . 2_665
O6 Cl2 O6B O6A -62(3) 3_565 2_665
O6B Cl2 O6B O6A 161(2) 2_665 2_665
O6B Cl2 O6B O6A -36(4) 3_565 2_665
O7 Cl2 O6B O6A 63(3) . 2_665
O5 Cl1 O5 O5 65.3(18) 2_665 10_566
O5 Cl1 O5 O5 -160.7(9) 3_565 10_566
O5 Cl1 O5 O5 -123.9(15) 11_556 10_566
O5 Cl1 O5 O5 38.6(11) 12_456 10_566
O4 Cl1 O5 O5 132.3(13) 10_566 10_566
O4 Cl1 O5 O5 -47.7(13) . 10_566
O3 C4 O2 Cu1 49.5(7) . 12_556
C3 C4 O2 Cu1 -136.2(4) . 12_556
O2 C4 O3 Cu1 2.8(9) . 3_665
C3 C4 O3 Cu1 -171.9(4) . 3_665
