#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/26/7022661.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_7022661
loop_
_publ_author_name
'Akhuli, Bidyut'
'Ghosh, Pradyut'
_publ_section_title
;
 Selective recognition of sulphate in a Cu(II) assisted 1D polymer of a
 simple pentafluorophenyl substituted pyridyl-urea via second sphere
 coordination.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5818
_journal_page_last               5825
_journal_paper_doi               10.1039/c3dt32710h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C48 H32 Cu F20 N14 O14'
_chemical_formula_weight         1472.42
_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                 119.3470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.1757(18)
_cell_length_b                   8.1355(5)
_cell_length_c                   25.9525(15)
_cell_measurement_reflns_used    8772
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.56
_cell_volume                     5921.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY 2.3'
_computing_publication_material  'ORTEP 3v.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37022
_diffrn_reflns_theta_full        26.88
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.9605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0411
_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)+(0.0528P)²+6.6955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                4458
_reflns_number_total             6334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32710h.txt
_cod_data_source_block           test2
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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               7022661
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
Cu1 Cu 0.0000 0.76616(5) 0.2500 0.03459(12) Uani 1 2 d S
F1 F 0.21072(6) 0.8254(3) 0.13107(8) 0.0783(6) Uani 1 1 d .
F2 F 0.28860(8) 0.7433(3) 0.12340(10) 0.1034(8) Uani 1 1 d .
F3 F 0.37691(7) 0.8065(3) 0.21467(10) 0.0985(7) Uani 1 1 d .
F4 F 0.38603(6) 0.9645(3) 0.31171(10) 0.0925(7) Uani 1 1 d .
F5 F 0.30884(6) 1.0484(2) 0.31920(9) 0.0777(5) Uani 1 1 d .
F6 F -0.18182(9) 1.2070(3) 0.00764(11) 0.1021(7) Uani 1 1 d .
F7 F -0.23356(8) 1.4763(4) -0.00299(11) 0.1168(9) Uani 1 1 d .
F8 F -0.21543(9) 1.7610(3) -0.04183(11) 0.1145(9) Uani 1 1 d .
F9 F -0.14562(10) 1.7733(3) -0.07072(13) 0.1179(9) Uani 1 1 d .
F15 F -0.09159(8) 1.5083(3) -0.05606(11) 0.0951(7) Uani 1 1 d .
O1 O 0.24271(7) 0.8138(3) 0.31524(9) 0.0612(5) Uani 1 1 d .
O2 O -0.07404(7) 1.1904(3) 0.08016(8) 0.0620(6) Uani 1 1 d .
O13 O 0.0000 1.0467(3) 0.2500 0.0571(7) Uani 1 2 d S
H13 H 0.0127 1.0810 0.2322 0.086 Uiso 1 1 d R
O14 O 0.0000 0.4689(3) 0.2500 0.0607(8) Uani 1 2 d S
H14A H -0.0104 0.4349 0.2709 0.091 Uiso 1 1 d R
N1 N 0.21671(8) 0.9646(3) 0.23079(10) 0.0520(6) Uani 1 1 d .
H1 H 0.1953 1.0302 0.2061 0.062 Uiso 1 1 d R
N2 N 0.16712(7) 0.9190(3) 0.26930(10) 0.0485(5) Uani 1 1 d .
H2 H 0.1506 0.9979 0.2462 0.058 Uiso 1 1 d R
N3 N 0.07318(7) 0.7549(2) 0.29253(8) 0.0390(4) Uani 1 1 d .
N4 N -0.00327(7) 0.7671(2) 0.16910(8) 0.0355(4) Uani 1 1 d .
N5 N -0.06167(8) 0.9903(3) 0.02763(9) 0.0544(6) Uani 1 1 d .
H5 H -0.0673 0.9656 -0.0074 0.065 Uiso 1 1 d R
N6 N -0.10850(9) 1.2095(3) -0.01944(10) 0.0623(7) Uani 1 1 d .
H6 H -0.1096 1.1711 -0.0509 0.075 Uiso 1 1 d R
C1 C 0.25753(9) 0.9301(3) 0.22650(12) 0.0486(6) Uani 1 1 d .
C2 C 0.30293(10) 0.9674(4) 0.27133(13) 0.0529(7) Uani 1 1 d .
C3 C 0.34274(10) 0.9252(4) 0.26737(15) 0.0635(8) Uani 1 1 d .
C4 C 0.33792(11) 0.8482(4) 0.21813(15) 0.0651(8) Uani 1 1 d .
C5 C 0.29356(12) 0.8152(4) 0.17234(15) 0.0668(8) Uani 1 1 d .
C6 C 0.25415(10) 0.8577(4) 0.17683(13) 0.0545(7) Uani 1 1 d .
C7 C 0.21140(9) 0.8917(3) 0.27557(12) 0.0470(6) Uani 1 1 d .
C8 C 0.14665(9) 0.8300(3) 0.29688(11) 0.0418(6) Uani 1 1 d .
C9 C 0.09781(9) 0.8427(3) 0.27345(10) 0.0394(5) Uani 1 1 d .
H9 H 0.0813 0.9166 0.2427 0.047 Uiso 1 1 calc R
C10 C 0.09700(10) 0.6512(3) 0.33785(11) 0.0497(6) Uani 1 1 d .
H10 H 0.0802 0.5874 0.3512 0.060 Uiso 1 1 calc R
C11 C 0.14543(11) 0.6373(4) 0.36481(13) 0.0629(8) Uani 1 1 d .
H11 H 0.1611 0.5668 0.3969 0.075 Uiso 1 1 calc R
C12 C -0.03032(8) 0.8766(3) 0.12759(10) 0.0384(5) Uani 1 1 d .
H12 H -0.0473 0.9541 0.1362 0.046 Uiso 1 1 calc R
C13 C -0.03383(9) 0.8781(3) 0.07198(10) 0.0434(6) Uani 1 1 d .
C14 C -0.00926(11) 0.7585(4) 0.05973(12) 0.0562(7) Uani 1 1 d .
H14 H -0.0110 0.7551 0.0229 0.067 Uiso 1 1 calc R
C15 C 0.01760(11) 0.6457(4) 0.10200(12) 0.0561(7) Uani 1 1 d .
H15 H 0.0337 0.5637 0.0939 0.067 Uiso 1 1 calc R
C16 C 0.02067(9) 0.6543(3) 0.15682(11) 0.0438(6) Uani 1 1 d .
H16 H 0.0399 0.5796 0.1859 0.053 Uiso 1 1 calc R
C17 C -0.08087(10) 1.1333(3) 0.03331(11) 0.0505(7) Uani 1 1 d .
C18 C -0.13495(10) 1.3508(3) -0.02319(11) 0.0499(7) Uani 1 1 d .
C19 C -0.17171(11) 1.3485(4) -0.01029(13) 0.0622(8) Uani 1 1 d .
C20 C -0.19848(11) 1.4846(5) -0.01636(15) 0.0715(9) Uani 1 1 d .
C21 C -0.12672(11) 1.4979(4) -0.04293(13) 0.0586(7) Uani 1 1 d .
C22 C -0.15393(13) 1.6339(4) -0.05006(15) 0.0699(9) Uani 1 1 d .
C33 C -0.18948(12) 1.6269(4) -0.03620(14) 0.0703(10) Uani 1 1 d .
C36 C 0.17145(10) 0.7268(4) 0.34506(12) 0.0567(7) Uani 1 1 d .
H36 H 0.2045 0.7180 0.3634 0.068 Uiso 1 1 calc R
O5 O 0.05268(8) 0.0968(3) 0.07722(9) 0.0719(6) Uani 1 1 d .
O6 O 0.11817(8) -0.0394(3) 0.12398(9) 0.0684(6) Uani 1 1 d .
O7 O 0.09248(8) 0.1029(3) 0.17218(8) 0.0667(6) Uani 1 1 d .
N13 N 0.08747(9) 0.0540(3) 0.12374(10) 0.0520(6) Uani 1 1 d .
O11 O 0.01458(10) 0.2541(3) 0.17555(10) 0.0530(5) Uani 1 1 d .
H11B H 0.0354(13) 0.223(4) 0.1708(15) 0.070(12) Uiso 1 1 d .
H11C H -0.0119(13) 0.243(4) 0.1460(16) 0.065(11) Uiso 1 1 d .
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'
Cu Cu 0.3201 1.2651 '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'
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'
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
N4 Cu1 N4 179.56(11) 2 .
N4 Cu1 N3 88.85(7) 2 .
N4 Cu1 N3 91.17(7) . .
N4 Cu1 N3 91.17(7) 2 2
N4 Cu1 N3 88.85(7) . 2
N3 Cu1 N3 174.88(11) . 2
N4 Cu1 O13 89.78(5) 2 .
N4 Cu1 O13 89.78(5) . .
N3 Cu1 O13 92.56(6) . .
N3 Cu1 O13 92.56(6) 2 .
N4 Cu1 O14 90.22(5) 2 .
N4 Cu1 O14 90.22(5) . .
N3 Cu1 O14 87.44(6) . .
N3 Cu1 O14 87.44(6) 2 .
O13 Cu1 O14 180.000(1) . .
Cu1 O13 H13 110.4 . .
Cu1 O14 H14A 109.9 . .
C7 N1 C1 119.1(2) . .
C7 N1 H1 120.4 . .
C1 N1 H1 120.5 . .
C7 N2 C8 125.6(2) . .
C7 N2 H2 117.1 . .
C8 N2 H2 117.4 . .
C9 N3 C10 118.4(2) . .
C9 N3 Cu1 120.73(16) . .
C10 N3 Cu1 120.73(17) . .
C16 N4 C12 119.3(2) . .
C16 N4 Cu1 119.76(15) . .
C12 N4 Cu1 120.89(15) . .
C17 N5 C13 127.8(2) . .
C17 N5 H5 116.3 . .
C13 N5 H5 116.0 . .
C17 N6 C18 121.1(2) . .
C17 N6 H6 119.5 . .
C18 N6 H6 119.4 . .
C6 C1 C2 116.7(3) . .
C6 C1 N1 121.0(2) . .
C2 C1 N1 122.3(3) . .
F5 C2 C3 118.6(3) . .
F5 C2 C1 120.1(3) . .
C3 C2 C1 121.3(3) . .
F4 C3 C4 120.5(3) . .
F4 C3 C2 119.3(3) . .
C4 C3 C2 120.1(3) . .
F3 C4 C3 119.9(3) . .
F3 C4 C5 120.3(3) . .
C3 C4 C5 119.9(3) . .
F2 C5 C4 120.1(3) . .
F2 C5 C6 120.4(3) . .
C4 C5 C6 119.5(3) . .
F1 C6 C1 118.9(3) . .
F1 C6 C5 118.6(3) . .
C1 C6 C5 122.4(3) . .
O1 C7 N2 124.8(2) . .
O1 C7 N1 123.0(2) . .
N2 C7 N1 112.2(2) . .
C9 C8 C36 118.0(2) . .
C9 C8 N2 117.2(2) . .
C36 C8 N2 124.8(2) . .
N3 C9 C8 123.5(2) . .
N3 C9 H9 118.2 . .
C8 C9 H9 118.2 . .
N3 C10 C11 121.3(2) . .
N3 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C10 C11 C36 120.9(3) . .
C10 C11 H11 119.6 . .
C36 C11 H11 119.6 . .
N4 C12 C13 122.0(2) . .
N4 C12 H12 119.0 . .
C13 C12 H12 119.0 . .
C14 C13 C12 117.8(2) . .
C14 C13 N5 118.5(2) . .
C12 C13 N5 123.6(2) . .
C15 C14 C13 119.7(2) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 119.5(2) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
N4 C16 C15 121.6(2) . .
N4 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
O2 C17 N5 124.5(2) . .
O2 C17 N6 122.7(3) . .
N5 C17 N6 112.9(2) . .
C21 C18 C19 116.5(3) . .
C21 C18 N6 121.1(3) . .
C19 C18 N6 122.3(3) . .
F6 C19 C20 119.4(3) . .
F6 C19 C18 118.7(3) . .
C20 C19 C18 122.0(3) . .
F7 C20 C33 120.5(4) . .
F7 C20 C19 119.7(4) . .
C33 C20 C19 119.8(3) . .
F15 C21 C22 118.7(3) . .
F15 C21 C18 119.5(3) . .
C22 C21 C18 121.8(3) . .
F9 C22 C33 120.1(3) . .
F9 C22 C21 120.1(4) . .
C33 C22 C21 119.8(3) . .
F8 C33 C20 120.0(4) . .
F8 C33 C22 119.9(4) . .
C20 C33 C22 120.1(3) . .
C11 C36 C8 117.8(2) . .
C11 C36 H36 121.1 . .
C8 C36 H36 121.1 . .
O5 N13 O6 121.1(2) . .
O5 N13 O7 120.3(2) . .
O6 N13 O7 118.6(2) . .
H11B O11 H11C 113(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 2.0501(18) 2
Cu1 N4 2.0501(18) .
Cu1 N3 2.0551(19) .
Cu1 N3 2.0551(19) 2
Cu1 O13 2.282(2) .
Cu1 O14 2.418(3) .
F1 C6 1.344(3) .
F2 C5 1.335(4) .
F3 C4 1.345(3) .
F4 C3 1.340(3) .
F5 C2 1.335(3) .
F6 C19 1.340(4) .
F7 C20 1.335(4) .
F8 C33 1.338(4) .
F9 C22 1.336(4) .
F15 C21 1.334(3) .
O1 C7 1.208(3) .
O2 C17 1.217(3) .
O13 H13 0.8032 .
O14 H14A 0.8119 .
N1 C7 1.388(3) .
N1 C1 1.400(3) .
N1 H1 0.8591 .
N2 C7 1.371(3) .
N2 C8 1.390(3) .
N2 H2 0.8601 .
N3 C9 1.330(3) .
N3 C10 1.341(3) .
N4 C16 1.334(3) .
N4 C12 1.339(3) .
N5 C17 1.359(3) .
N5 C13 1.396(3) .
N5 H5 0.8599 .
N6 C17 1.362(3) .
N6 C18 1.405(4) .
N6 H6 0.8588 .
C1 C6 1.372(4) .
C1 C2 1.383(4) .
C2 C3 1.378(4) .
C3 C4 1.362(5) .
C4 C5 1.363(5) .
C5 C6 1.373(4) .
C8 C9 1.383(3) .
C8 C36 1.388(4) .
C9 H9 0.9300 .
C10 C11 1.364(4) .
C10 H10 0.9300 .
C11 C36 1.384(4) .
C11 H11 0.9300 .
C12 C13 1.391(3) .
C12 H12 0.9300 .
C13 C14 1.385(4) .
C14 C15 1.365(4) .
C14 H14 0.9300 .
C15 C16 1.379(3) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C18 C21 1.378(4) .
C18 C19 1.378(4) .
C19 C20 1.364(5) .
C20 C33 1.355(5) .
C21 C22 1.366(4) .
C22 C33 1.358(5) .
C36 H36 0.9300 .
O5 N13 1.228(3) .
O6 N13 1.244(3) .
O7 N13 1.251(3) .
O11 H11B 0.78(4) .
O11 H11C 0.83(4) .
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
N4 Cu1 N3 C9 -139.01(19) 2
N4 Cu1 N3 C9 40.55(19) .
N3 Cu1 N3 C9 130.74(18) 2
O13 Cu1 N3 C9 -49.28(18) .
O14 Cu1 N3 C9 130.72(18) .
N4 Cu1 N3 C10 45.2(2) 2
N4 Cu1 N3 C10 -135.3(2) .
N3 Cu1 N3 C10 -45.08(19) 2
O13 Cu1 N3 C10 134.90(19) .
O14 Cu1 N3 C10 -45.10(19) .
N4 Cu1 N4 C16 142.4(3) 2
N3 Cu1 N4 C16 50.12(19) .
N3 Cu1 N4 C16 -124.76(19) 2
O13 Cu1 N4 C16 142.67(18) .
O14 Cu1 N4 C16 -37.33(18) .
N4 Cu1 N4 C12 -39.67(16) 2
N3 Cu1 N4 C12 -131.93(18) .
N3 Cu1 N4 C12 53.19(18) 2
O13 Cu1 N4 C12 -39.37(17) .
O14 Cu1 N4 C12 140.63(17) .
C7 N1 C1 C6 119.3(3) .
C7 N1 C1 C2 -61.0(4) .
C6 C1 C2 F5 175.3(3) .
N1 C1 C2 F5 -4.4(4) .
C6 C1 C2 C3 -3.5(4) .
N1 C1 C2 C3 176.8(3) .
F5 C2 C3 F4 0.8(4) .
C1 C2 C3 F4 179.7(3) .
F5 C2 C3 C4 -177.4(3) .
C1 C2 C3 C4 1.4(5) .
F4 C3 C4 F3 2.1(5) .
C2 C3 C4 F3 -179.6(3) .
F4 C3 C4 C5 -177.3(3) .
C2 C3 C4 C5 1.0(5) .
F3 C4 C5 F2 -1.0(5) .
C3 C4 C5 F2 178.4(3) .
F3 C4 C5 C6 179.6(3) .
C3 C4 C5 C6 -1.0(5) .
C2 C1 C6 F1 -177.3(3) .
N1 C1 C6 F1 2.4(4) .
C2 C1 C6 C5 3.5(4) .
N1 C1 C6 C5 -176.8(3) .
F2 C5 C6 F1 0.0(5) .
C4 C5 C6 F1 179.5(3) .
F2 C5 C6 C1 179.3(3) .
C4 C5 C6 C1 -1.3(5) .
C8 N2 C7 O1 -17.8(4) .
C8 N2 C7 N1 162.3(2) .
C1 N1 C7 O1 8.5(4) .
C1 N1 C7 N2 -171.7(2) .
C7 N2 C8 C9 -162.3(2) .
C7 N2 C8 C36 16.0(4) .
C10 N3 C9 C8 1.7(4) .
Cu1 N3 C9 C8 -174.24(19) .
C36 C8 C9 N3 -3.8(4) .
N2 C8 C9 N3 174.7(2) .
C9 N3 C10 C11 1.2(4) .
Cu1 N3 C10 C11 177.1(2) .
N3 C10 C11 C36 -1.9(5) .
C16 N4 C12 C13 -0.9(4) .
Cu1 N4 C12 C13 -178.84(19) .
N4 C12 C13 C14 1.8(4) .
N4 C12 C13 N5 180.0(2) .
C17 N5 C13 C14 -166.3(3) .
C17 N5 C13 C12 15.5(5) .
C12 C13 C14 C15 -0.6(4) .
N5 C13 C14 C15 -179.0(3) .
C13 C14 C15 C16 -1.3(5) .
C12 N4 C16 C15 -1.2(4) .
Cu1 N4 C16 C15 176.8(2) .
C14 C15 C16 N4 2.3(5) .
C13 N5 C17 O2 4.4(5) .
C13 N5 C17 N6 -176.5(3) .
C18 N6 C17 O2 -6.9(5) .
C18 N6 C17 N5 174.0(3) .
C17 N6 C18 C21 118.7(3) .
C17 N6 C18 C19 -64.5(4) .
C21 C18 C19 F6 178.4(3) .
N6 C18 C19 F6 1.5(4) .
C21 C18 C19 C20 -0.4(4) .
N6 C18 C19 C20 -177.3(3) .
F6 C19 C20 F7 1.7(5) .
C18 C19 C20 F7 -179.6(3) .
F6 C19 C20 C33 -178.0(3) .
C18 C19 C20 C33 0.7(5) .
C19 C18 C21 F15 179.9(3) .
N6 C18 C21 F15 -3.2(4) .
C19 C18 C21 C22 -0.8(4) .
N6 C18 C21 C22 176.2(3) .
F15 C21 C22 F9 1.0(5) .
C18 C21 C22 F9 -178.3(3) .
F15 C21 C22 C33 -179.1(3) .
C18 C21 C22 C33 1.6(5) .
F7 C20 C33 F8 0.8(5) .
C19 C20 C33 F8 -179.5(3) .
F7 C20 C33 C22 -179.6(3) .
C19 C20 C33 C22 0.1(5) .
F9 C22 C33 F8 -1.7(5) .
C21 C22 C33 F8 178.4(3) .
F9 C22 C33 C20 178.7(3) .
C21 C22 C33 C20 -1.2(5) .
C10 C11 C36 C8 -0.3(5) .
C9 C8 C36 C11 3.0(4) .
N2 C8 C36 C11 -175.4(3) .
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1 PubChem 139160143
