#------------------------------------------------------------------------------
#$Date: 2021-02-15 13:08:12 +0200 (Mon, 15 Feb 2021) $
#$Revision: 261970 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/03/1560389.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_1560389
loop_
_publ_author_name
'Toledo, Dominique'
'Vega, Andrés'
'Pizarro, Nancy'
'Baggio, Ricardo'
'Peña, Octavio'
'Roisnel, Thierry'
'Pivan, Jean-Yves'
'Moreno, Yanko'
_publ_section_title
;
 Comparitive study on structural, magnetic and spectroscopic properties of
 four new copper(II) coordination polymers with 4′-substituted
 terpyridine ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              78
_journal_page_last               88
_journal_paper_doi               10.1016/j.jssc.2017.05.017
_journal_volume                  253
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C34 H18 Cu F12 N4 O4, C H Cl3'
_chemical_formula_sum            'C35 H19 Cl3 Cu F12 N4 O4'
_chemical_formula_weight         957.43
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2176(5)
_cell_length_b                   18.6531(5)
_cell_length_c                   26.4674(7)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.18
_cell_measurement_wavelength     0.71073
_cell_volume                     7512.9(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            111616
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.761
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²+25.7957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                6800
_reflns_number_total             8613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            3.cif
_cod_data_source_block           3
_cod_database_code               1560389
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 '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 0.11717(2) 0.22176(2) 0.200676(13) 0.01782(12) Uani 1 1 d . . .
F4AA F 0.2860(2) 0.44145(15) 0.20528(12) 0.0672(9) Uani 1 1 d . . .
F4AB F 0.2747(3) 0.43774(16) 0.28573(13) 0.0757(10) Uani 1 1 d . . .
F4AC F 0.38786(18) 0.39499(15) 0.24977(13) 0.0589(8) Uani 1 1 d . . .
F4BA F -0.0054(3) 0.2357(2) 0.37731(10) 0.0853(13) Uani 1 1 d . . .
F4BB F -0.1018(2) 0.29106(18) 0.33648(10) 0.0614(8) Uani 1 1 d . . .
F4BC F 0.0270(3) 0.3326(2) 0.33890(14) 0.1031(16) Uani 1 1 d . . .
F5AA F 0.2480(4) 0.2073(2) 0.37472(11) 0.1008(15) Uani 1 1 d . . .
F5AB F 0.2229(3) 0.1111(2) 0.33774(15) 0.124(2) Uani 1 1 d . . .
F5AC F 0.3491(2) 0.1594(2) 0.33774(14) 0.0881(12) Uani 1 1 d . . .
F5BA F -0.0461(3) 0.00020(16) 0.20991(14) 0.0839(12) Uani 1 1 d . . .
F5BB F -0.1426(2) 0.04625(19) 0.25717(18) 0.0957(14) Uani 1 1 d . . .
F5BC F -0.0279(4) 0.00444(19) 0.28800(16) 0.1137(17) Uani 1 1 d . . .
O1A O 0.20897(16) 0.31791(13) 0.20441(9) 0.0281(5) Uani 1 1 d . . .
O1B O 0.04920(17) 0.26436(13) 0.25618(8) 0.0271(5) Uani 1 1 d . . .
O2A O 0.19273(16) 0.17750(12) 0.25453(9) 0.0268(5) Uani 1 1 d . . .
O2B O 0.03017(16) 0.12485(13) 0.20567(9) 0.0276(5) Uani 1 1 d . . .
N1 N 0.04053(18) 0.27676(13) 0.15071(9) 0.0190(5) Uani 1 1 d . . .
N2 N -0.13263(18) 0.28976(14) 0.00007(10) 0.0211(5) Uani 1 1 d . . .
N3 N -0.30735(17) 0.32453(14) -0.14837(10) 0.0199(5) Uani 1 1 d . . .
N4 N -0.0821(2) -0.08012(16) -0.05654(12) 0.0325(7) Uani 1 1 d . . .
C1 C -0.0803(2) 0.35088(17) 0.09220(12) 0.0247(7) Uani 1 1 d . . .
H1 H -0.122 0.3763 0.0724 0.03 Uiso 1 1 calc R . .
C1A C 0.2553(2) 0.32765(19) 0.24201(13) 0.0275(7) Uani 1 1 d . . .
C1B C 0.0046(2) 0.2297(2) 0.28773(13) 0.0274(7) Uani 1 1 d . . .
C2 C -0.0431(2) 0.38254(17) 0.13425(13) 0.0276(7) Uani 1 1 d . . .
H2 H -0.0586 0.4301 0.1435 0.033 Uiso 1 1 calc R . .
C2A C 0.2732(3) 0.2806(2) 0.28223(14) 0.0335(8) Uani 1 1 d . . .
H2A H 0.31 0.297 0.3088 0.04 Uiso 1 1 calc R . .
C2B C -0.0266(3) 0.1606(2) 0.28576(14) 0.0352(8) Uani 1 1 d . . .
H2B H -0.0596 0.1432 0.3136 0.042 Uiso 1 1 calc R . .
C3 C 0.0166(2) 0.34429(17) 0.16270(12) 0.0244(7) Uani 1 1 d . . .
H3 H 0.0418 0.3662 0.1917 0.029 Uiso 1 1 calc R . .
C3A C 0.2401(2) 0.21189(19) 0.28510(12) 0.0267(7) Uani 1 1 d . . .
C3B C -0.0123(2) 0.11413(19) 0.24474(14) 0.0295(7) Uani 1 1 d . . .
C4 C 0.0051(2) 0.24636(16) 0.10953(11) 0.0190(6) Uani 1 1 d . . .
H4 H 0.0224 0.199 0.1008 0.023 Uiso 1 1 calc R . .
C4A C 0.3006(3) 0.4017(2) 0.24529(17) 0.0394(9) Uani 1 1 d . . .
C4B C -0.0173(3) 0.2732(3) 0.33557(15) 0.0414(10) Uani 1 1 d . . .
C5 C -0.0558(2) 0.28115(16) 0.07905(11) 0.0199(6) Uani 1 1 d . . .
C5A C 0.2640(3) 0.1694(2) 0.33304(14) 0.0385(9) Uani 1 1 d . . .
C5B C -0.0564(3) 0.0399(2) 0.24932(19) 0.0474(11) Uani 1 1 d . . .
C6 C -0.0942(2) 0.24583(17) 0.03376(12) 0.0194(6) Uani 1 1 d . . .
C7 C -0.0896(2) 0.17189(17) 0.02738(12) 0.0214(6) Uani 1 1 d . . .
H7 H -0.0637 0.1425 0.0527 0.026 Uiso 1 1 calc R . .
C8 C -0.1235(2) 0.14149(16) -0.01658(11) 0.0199(6) Uani 1 1 d . . .
C9 C -0.1643(2) 0.18670(16) -0.05107(11) 0.0205(6) Uani 1 1 d . . .
H9 H -0.1891 0.1679 -0.0812 0.025 Uiso 1 1 calc R . .
C10 C -0.1684(2) 0.25985(16) -0.04102(12) 0.0195(6) Uani 1 1 d . . .
C11 C -0.2094(2) 0.30939(16) -0.07820(11) 0.0203(6) Uani 1 1 d . . .
C12 C -0.2724(2) 0.28404(16) -0.11175(11) 0.0198(6) Uani 1 1 d . . .
H12 H -0.2916 0.2358 -0.1086 0.024 Uiso 1 1 calc R . .
C13 C -0.2807(2) 0.39256(17) -0.15329(12) 0.0237(6) Uani 1 1 d . . .
H13 H -0.3037 0.4208 -0.1801 0.028 Uiso 1 1 calc R . .
C14 C -0.2205(2) 0.42287(17) -0.12039(13) 0.0276(7) Uani 1 1 d . . .
H14 H -0.2039 0.4717 -0.1239 0.033 Uiso 1 1 calc R . .
C15 C -0.1848(2) 0.38109(17) -0.08237(13) 0.0251(7) Uani 1 1 d . . .
H15 H -0.1438 0.4012 -0.0593 0.03 Uiso 1 1 calc R . .
C16 C -0.1121(2) 0.06404(16) -0.02878(12) 0.0215(6) Uani 1 1 d . . .
C17 C -0.0784(2) 0.04583(18) -0.07500(13) 0.0260(7) Uani 1 1 d . . .
H17 H -0.0647 0.0822 -0.0989 0.031 Uiso 1 1 calc R . .
C18 C -0.0641(2) -0.02680(19) -0.08723(14) 0.0319(8) Uani 1 1 d . . .
H18 H -0.04 -0.0378 -0.1194 0.038 Uiso 1 1 calc R . .
C19 C -0.1164(2) -0.06340(18) -0.01021(14) 0.0277(7) Uani 1 1 d . . .
C20 C -0.1349(3) -0.1209(2) 0.02304(17) 0.0383(9) Uani 1 1 d . . .
H20 H -0.1226 -0.1687 0.0128 0.046 Uiso 1 1 calc R . .
C21 C -0.1704(3) -0.1084(2) 0.06973(18) 0.0453(10) Uani 1 1 d . . .
H21 H -0.1821 -0.1475 0.0918 0.054 Uiso 1 1 calc R . .
C22 C -0.1898(3) -0.0373(2) 0.08537(16) 0.0417(9) Uani 1 1 d . . .
H22 H -0.2148 -0.029 0.1177 0.05 Uiso 1 1 calc R . .
C23 C -0.1724(3) 0.0189(2) 0.05401(14) 0.0325(8) Uani 1 1 d . . .
H23 H -0.1863 0.0662 0.0646 0.039 Uiso 1 1 calc R . .
C24 C -0.1338(2) 0.00805(17) 0.00575(12) 0.0238(7) Uani 1 1 d . . .
Cl1S Cl 0.13443(13) 0.43294(14) 1.04224(11) 0.1363(12) Uani 1 1 d . . .
Cl2S Cl 0.12240(12) 0.31551(7) 0.97755(7) 0.0770(5) Uani 1 1 d . . .
Cl3S Cl 0.06814(15) 0.45038(15) 0.93968(13) 0.1664(15) Uani 1 1 d . . .
C1S C 0.0738(3) 0.3958(3) 0.9912(2) 0.0580(13) Uani 1 1 d . . .
H1S H 0.0125 0.3863 1.0031 0.07 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
O1B Cu1 O1A 88.39(10) . .
O1B Cu1 O2A 86.39(10) . .
O1B Cu1 O2B 88.35(10) . .
O1B Cu1 N1 88.88(10) . .
O1B Cu1 N3 175.51(11) . 3
O2A Cu1 O1A 86.65(9) . .
O2A Cu1 O2B 87.99(9) . .
O2A Cu1 N1 173.67(10) . .
O2B Cu1 O1A 173.89(9) . .
N1 Cu1 O1A 89.02(9) . .
N1 Cu1 O2B 96.08(10) . .
N3 Cu1 O1A 91.02(10) 3 .
N3 Cu1 O2A 89.14(10) 3 .
N3 Cu1 O2B 91.83(10) 3 .
N3 Cu1 N1 95.56(11) 3 .
C1A O1A Cu1 120.1(2) . .
C1B O1B Cu1 125.0(2) . .
C3A O2A Cu1 125.1(2) . .
C3B O2B Cu1 119.2(2) . .
C3 N1 Cu1 118.1(2) . .
C4 N1 Cu1 122.9(2) . .
C4 N1 C3 118.5(3) . .
C10 N2 C6 117.5(3) . .
C12 N3 Cu1 119.1(2) . 3_455
C13 N3 Cu1 121.1(2) . 3_455
C13 N3 C12 119.0(3) . .
C18 N4 C19 117.5(3) . .
C2 C1 H1 120.3 . .
C2 C1 C5 119.3(3) . .
C5 C1 H1 120.3 . .
O1A C1A C2A 129.0(3) . .
O1A C1A C4A 115.6(3) . .
C2A C1A C4A 115.4(3) . .
O1B C1B C2B 130.1(3) . .
O1B C1B C4B 113.1(3) . .
C2B C1B C4B 116.8(3) . .
C1 C2 H2 120.4 . .
C3 C2 C1 119.2(3) . .
C3 C2 H2 120.4 . .
C1A C2A H2A 118.3 . .
C3A C2A C1A 123.5(3) . .
C3A C2A H2A 118.3 . .
C1B C2B H2B 118.2 . .
C1B C2B C3B 123.6(3) . .
C3B C2B H2B 118.2 . .
N1 C3 C2 122.2(3) . .
N1 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
O2A C3A C2A 130.3(3) . .
O2A C3A C5A 113.8(3) . .
C2A C3A C5A 115.9(3) . .
O2B C3B C2B 128.9(3) . .
O2B C3B C5B 116.0(3) . .
C2B C3B C5B 115.1(3) . .
N1 C4 H4 118.6 . .
N1 C4 C5 122.8(3) . .
C5 C4 H4 118.6 . .
F4AA C4A F4AB 108.3(4) . .
F4AA C4A F4AC 107.0(4) . .
F4AA C4A C1A 112.6(3) . .
F4AB C4A F4AC 105.8(4) . .
F4AB C4A C1A 111.5(4) . .
F4AC C4A C1A 111.4(3) . .
F4BA C4B F4BB 104.5(4) . .
F4BA C4B C1B 112.2(4) . .
F4BB C4B C1B 110.9(3) . .
F4BC C4B F4BA 108.9(4) . .
F4BC C4B F4BB 106.7(4) . .
F4BC C4B C1B 113.1(3) . .
C1 C5 C6 120.6(3) . .
C4 C5 C1 117.9(3) . .
C4 C5 C6 121.5(3) . .
F5AA C5A C3A 111.5(4) . .
F5AB C5A F5AA 106.6(4) . .
F5AB C5A F5AC 110.9(4) . .
F5AB C5A C3A 114.1(3) . .
F5AC C5A F5AA 100.2(4) . .
F5AC C5A C3A 112.6(3) . .
F5BA C5B F5BB 107.2(5) . .
F5BA C5B F5BC 107.8(4) . .
F5BA C5B C3B 113.5(4) . .
F5BB C5B C3B 111.1(4) . .
F5BC C5B F5BB 104.6(4) . .
F5BC C5B C3B 112.1(4) . .
N2 C6 C5 115.8(3) . .
N2 C6 C7 123.1(3) . .
C7 C6 C5 121.1(3) . .
C6 C7 H7 120.5 . .
C6 C7 C8 119.1(3) . .
C8 C7 H7 120.5 . .
C7 C8 C16 122.2(3) . .
C9 C8 C7 117.8(3) . .
C9 C8 C16 119.9(3) . .
C8 C9 H9 120.3 . .
C8 C9 C10 119.3(3) . .
C10 C9 H9 120.3 . .
N2 C10 C9 123.1(3) . .
N2 C10 C11 116.7(3) . .
C9 C10 C11 120.1(3) . .
C12 C11 C10 120.1(3) . .
C12 C11 C15 117.5(3) . .
C15 C11 C10 122.4(3) . .
N3 C12 C11 123.0(3) . .
N3 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
N3 C13 H13 119.1 . .
N3 C13 C14 121.8(3) . .
C14 C13 H13 119.1 . .
C13 C14 H14 120.4 . .
C15 C14 C13 119.2(3) . .
C15 C14 H14 120.4 . .
C11 C15 H15 120.3 . .
C14 C15 C11 119.5(3) . .
C14 C15 H15 120.3 . .
C17 C16 C8 118.5(3) . .
C17 C16 C24 118.5(3) . .
C24 C16 C8 123.0(3) . .
C16 C17 H17 119.9 . .
C16 C17 C18 120.1(3) . .
C18 C17 H17 119.9 . .
N4 C18 C17 123.6(3) . .
N4 C18 H18 118.2 . .
C17 C18 H18 118.2 . .
N4 C19 C20 117.4(3) . .
N4 C19 C24 123.4(3) . .
C20 C19 C24 119.2(4) . .
C19 C20 H20 119.6 . .
C21 C20 C19 120.7(4) . .
C21 C20 H20 119.6 . .
C20 C21 H21 119.9 . .
C20 C21 C22 120.3(4) . .
C22 C21 H21 119.9 . .
C21 C22 H22 120 . .
C23 C22 C21 120.0(4) . .
C23 C22 H22 120 . .
C22 C23 H23 119.4 . .
C22 C23 C24 121.2(4) . .
C24 C23 H23 119.4 . .
C19 C24 C16 116.9(3) . .
C23 C24 C16 124.6(3) . .
C23 C24 C19 118.5(3) . .
Cl1S C1S H1S 108.2 . .
Cl2S C1S Cl1S 106.1(3) . .
Cl2S C1S H1S 108.2 . .
Cl3S C1S Cl1S 113.7(3) . .
Cl3S C1S Cl2S 112.1(3) . .
Cl3S C1S H1S 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1A 2.275(2) .
Cu1 O1B 1.964(2) .
Cu1 O2A 2.009(2) .
Cu1 O2B 2.244(2) .
Cu1 N1 2.040(3) .
Cu1 N3 1.996(3) 3
O1B C1B 1.255(4) .
O2A C3A 1.259(4) .
N1 C3 1.349(4) .
N1 C4 1.342(4) .
N2 C10 1.338(4) .
N3 Cu1 1.995(3) 3_455
N3 C12 1.339(4) .
N4 C19 1.369(5) .
C1 H1 0.95 .
C1 C5 1.397(4) .
C1A O1A 1.233(4) .
C1A C4A 1.547(5) .
C1B C2B 1.375(5) .
C1B C4B 1.541(5) .
C2 C1 1.381(5) .
C2 H2 0.95 .
C2A C1A 1.407(5) .
C2A H2A 0.95 .
C2B H2B 0.95 .
C2B C3B 1.406(5) .
C3 C2 1.380(5) .
C3 H3 0.95 .
C3A C2A 1.378(5) .
C3A C5A 1.539(5) .
C3B O2B 1.235(4) .
C3B C5B 1.543(5) .
C4 H4 0.95 .
C4A F4AA 1.312(5) .
C4A F4AB 1.324(5) .
C4A F4AC 1.339(5) .
C4B F4BA 1.320(5) .
C4B F4BB 1.327(5) .
C4B F4BC 1.300(6) .
C5 C4 1.390(4) .
C5 C6 1.487(4) .
C5A F5AA 1.332(5) .
C5A F5AB 1.261(5) .
C5A F5AC 1.314(5) .
C5B F5BA 1.289(6) .
C5B F5BB 1.334(6) .
C5B F5BC 1.294(6) .
C6 N2 1.345(4) .
C6 C7 1.391(4) .
C7 H7 0.95 .
C8 C7 1.393(4) .
C8 C16 1.490(4) .
C9 C8 1.389(4) .
C9 H9 0.95 .
C10 C9 1.392(4) .
C10 C11 1.487(4) .
C11 C12 1.390(4) .
C11 C15 1.393(4) .
C12 H12 0.95 .
C13 N3 1.339(4) .
C13 H13 0.95 .
C13 C14 1.385(5) .
C14 H14 0.95 .
C15 C14 1.384(5) .
C15 H15 0.95 .
C16 C17 1.369(5) .
C16 C24 1.427(4) .
C17 H17 0.95 .
C17 C18 1.410(5) .
C18 N4 1.313(5) .
C18 H18 0.95 .
C19 C20 1.416(5) .
C19 C24 1.423(5) .
C20 H20 0.95 .
C20 C21 1.369(7) .
C21 H21 0.95 .
C21 C22 1.420(6) .
C22 H22 0.95 .
C22 C23 1.364(5) .
C23 H23 0.95 .
C23 C24 1.420(5) .
C1S Cl1S 1.777(6) .
C1S Cl2S 1.710(5) .
C1S Cl3S 1.702(6) .
C1S H1S 1 .
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
Cu1 O1B C1B C2B -18.1(6) . . . .
Cu1 O1B C1B C4B 162.1(2) . . . .
Cu1 O2A C3A C2A -20.8(5) . . . .
Cu1 O2A C3A C5A 159.1(2) . . . .
Cu1 N1 C3 C2 -172.3(3) . . . .
Cu1 N1 C4 C5 171.6(2) . . . .
Cu1 N3 C12 C11 170.5(2) 3_455 . . .
O1A Cu1 O1B C1B -152.3(3) . . . .
O1A Cu1 O2A C3A 23.9(3) . . . .
O1A Cu1 N1 C3 -49.5(2) . . . .
O1A Cu1 N1 C4 138.1(2) . . . .
O1A C1A C4A F4AA -3.6(5) . . . .
O1A C1A C4A F4AB 118.4(4) . . . .
O1A C1A C4A F4AC -123.8(4) . . . .
O1B Cu1 O1A C1A 66.2(3) . . . .
O1B Cu1 O2A C3A -64.7(3) . . . .
O1B Cu1 O2B C3B -19.7(3) . . . .
O1B Cu1 N1 C3 38.9(2) . . . .
O1B Cu1 N1 C4 -133.5(3) . . . .
O1B C1B C2B C3B 0.0(7) . . . .
O1B C1B C4B F4BA -135.5(4) . . . .
O1B C1B C4B F4BB 108.0(4) . . . .
O1B C1B C4B F4BC -11.8(5) . . . .
O2A Cu1 O1A C1A -20.2(3) . . . .
O2A Cu1 O1B C1B -65.5(3) . . . .
O2A Cu1 O2B C3B 66.8(3) . . . .
O2A C3A C2A C1A 2.3(7) . . . .
O2A C3A C5A F5AA -130.2(4) . . . .
O2A C3A C5A F5AB -9.4(6) . . . .
O2A C3A C5A F5AC 118.1(4) . . . .
O2B Cu1 O1B C1B 22.5(3) . . . .
O2B Cu1 O2A C3A -153.2(3) . . . .
O2B Cu1 N1 C3 127.1(2) . . . .
O2B Cu1 N1 C4 -45.3(3) . . . .
O2B C3B C5B F5BA -3.3(6) . . . .
O2B C3B C5B F5BB -124.3(4) . . . .
O2B C3B C5B F5BC 119.1(5) . . . .
N1 Cu1 O1A C1A 155.1(3) . . . .
N1 Cu1 O1B C1B 118.7(3) . . . .
N1 Cu1 O2B C3B -108.4(3) . . . .
N1 C3 C2 C1 0.3(5) . . . .
N2 C6 C7 C8 2.2(5) . . . .
N2 C10 C9 C8 1.8(5) . . . .
N2 C10 C11 C12 -158.0(3) . . . .
N2 C10 C11 C15 24.5(5) . . . .
N3 Cu1 O1A C1A -109.3(3) 3 . . .
N3 Cu1 O2A C3A 114.9(3) 3 . . .
N3 Cu1 O2B C3B 155.8(3) 3 . . .
N3 Cu1 N1 C3 -140.4(2) 3 . . .
N3 Cu1 N1 C4 47.2(3) 3 . . .
N3 C13 C14 C15 2.1(5) . . . .
N4 C19 C20 C21 -179.1(4) . . . .
N4 C19 C24 C16 -1.2(5) . . . .
N4 C19 C24 C23 177.8(3) . . . .
C1 C5 C4 N1 0.3(5) . . . .
C1 C5 C6 N2 17.5(4) . . . .
C1 C5 C6 C7 -162.7(3) . . . .
C1B C2B C3B O2B 2.0(7) . . . .
C1B C2B C3B C5B -177.6(4) . . . .
C2 C1 C5 C4 0.4(5) . . . .
C2 C1 C5 C6 -179.6(3) . . . .
C2A C1A O1A Cu1 12.4(5) . . . .
C2A C1A C4A F4AA 175.9(4) . . . .
C2A C1A C4A F4AB -62.1(5) . . . .
C2A C1A C4A F4AC 55.7(5) . . . .
C2A C3A C5A F5AA 49.7(5) . . . .
C2A C3A C5A F5AB 170.5(5) . . . .
C2A C3A C5A F5AC -62.0(5) . . . .
C2B C1B C4B F4BA 44.6(5) . . . .
C2B C1B C4B F4BB -71.9(5) . . . .
C2B C1B C4B F4BC 168.3(4) . . . .
C2B C3B O2B Cu1 11.6(5) . . . .
C2B C3B C5B F5BA 176.3(4) . . . .
C2B C3B C5B F5BB 55.3(5) . . . .
C2B C3B C5B F5BC -61.3(5) . . . .
C3 N1 C4 C5 -0.7(5) . . . .
C3 C2 C1 C5 -0.7(5) . . . .
C3A C2A C1A O1A 0.9(7) . . . .
C3A C2A C1A C4A -178.5(4) . . . .
C4 N1 C3 C2 0.4(5) . . . .
C4 C5 C6 N2 -162.5(3) . . . .
C4 C5 C6 C7 17.3(5) . . . .
C4A C1A O1A Cu1 -168.2(2) . . . .
C4B C1B C2B C3B 179.9(4) . . . .
C5 C6 N2 C10 -179.6(3) . . . .
C5 C6 C7 C8 -177.5(3) . . . .
C5A C3A C2A C1A -177.6(4) . . . .
C5B C3B O2B Cu1 -168.8(3) . . . .
C6 N2 C10 C9 -2.7(5) . . . .
C6 N2 C10 C11 -179.1(3) . . . .
C6 C5 C4 N1 -179.7(3) . . . .
C7 C6 N2 C10 0.6(5) . . . .
C7 C8 C16 C17 -127.7(3) . . . .
C7 C8 C16 C24 51.6(5) . . . .
C8 C16 C17 C18 178.0(3) . . . .
C8 C16 C24 C19 -177.7(3) . . . .
C8 C16 C24 C23 3.3(5) . . . .
C9 C8 C7 C6 -3.0(5) . . . .
C9 C8 C16 C17 48.2(4) . . . .
C9 C8 C16 C24 -132.4(3) . . . .
C9 C10 C11 C12 25.4(5) . . . .
C9 C10 C11 C15 -152.1(3) . . . .
C10 C9 C8 C7 1.1(5) . . . .
C10 C9 C8 C16 -175.0(3) . . . .
C10 C11 C12 N3 -175.2(3) . . . .
C10 C11 C15 C14 174.9(3) . . . .
C11 C10 C9 C8 178.2(3) . . . .
C11 C15 C14 C13 0.6(5) . . . .
C12 C11 C15 C14 -2.7(5) . . . .
C13 N3 C12 C11 0.2(5) . . . .
C14 C13 N3 Cu1 -172.6(3) . . . 3_455
C14 C13 N3 C12 -2.4(5) . . . .
C15 C11 C12 N3 2.4(5) . . . .
C16 C8 C7 C6 173.0(3) . . . .
C16 C17 C18 N4 0.7(6) . . . .
C17 C16 C24 C19 1.6(5) . . . .
C17 C16 C24 C23 -177.3(3) . . . .
C17 C18 N4 C19 -0.3(5) . . . .
C18 N4 C19 C20 -179.3(3) . . . .
C18 N4 C19 C24 0.5(5) . . . .
C19 C20 C21 C22 0.4(6) . . . .
C20 C19 C24 C16 178.6(3) . . . .
C20 C19 C24 C23 -2.4(5) . . . .
C20 C21 C22 C23 -0.5(7) . . . .
C21 C22 C23 C24 -0.9(6) . . . .
C22 C23 C24 C16 -178.8(4) . . . .
C22 C23 C24 C19 2.3(5) . . . .
C24 C16 C17 C18 -1.4(5) . . . .
C24 C19 C20 C21 1.1(6) . . . .
