#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/26/7022662.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_7022662
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            'C54 H38 Cu F20 N14 O10 S'
_chemical_formula_weight         1518.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.942(3)
_cell_angle_beta                 104.696(3)
_cell_angle_gamma                111.866(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7823(17)
_cell_length_b                   14.103(2)
_cell_length_c                   23.068(3)
_cell_measurement_reflns_used    9360
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.17
_cell_volume                     3356.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY 2.3'
_computing_publication_material  'ORTEP 3v.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0322
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34038
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
The unit cell contains one disordered N,N-dimethylformamide molecule which has been treated as a diffuse contribution to the overall scatterin without
specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.613
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         12616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1422P)²+1.8334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2477
_reflns_number_gt                9138
_reflns_number_total             12616
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt32710h.txt
_cod_data_source_block           aaa-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        3356.3(8)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7022662
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C44 C 1.3379(7) 0.3932(7) 0.5538(3) 0.101(2) Uani 1 1 d .
H44A H 1.2608 0.3842 0.5639 0.152 Uiso 1 1 calc R
H44B H 1.4032 0.4623 0.5738 0.152 Uiso 1 1 calc R
H44C H 1.3677 0.3421 0.5675 0.152 Uiso 1 1 calc R
C45 C 1.3917(7) 0.3477(6) 0.4592(4) 0.107(3) Uani 1 1 d .
H45A H 1.3571 0.3352 0.4153 0.161 Uiso 1 1 calc R
H45B H 1.3938 0.2846 0.4705 0.161 Uiso 1 1 calc R
H45C H 1.4776 0.4021 0.4729 0.161 Uiso 1 1 calc R
C46 C 1.2161(5) 0.3985(4) 0.4550(2) 0.0609(13) Uani 1 1 d .
H46 H 1.2024 0.3897 0.4129 0.073 Uiso 1 1 calc R
C47 C 1.3699(8) 0.4262(5) 0.1636(3) 0.104(2) Uani 1 1 d .
H47A H 1.3179 0.4169 0.1903 0.156 Uiso 1 1 calc R
H47B H 1.3663 0.4818 0.1435 0.156 Uiso 1 1 calc R
H47C H 1.4575 0.4435 0.1872 0.156 Uiso 1 1 calc R
C48 C 1.3872(8) 0.3255(6) 0.0727(4) 0.105(2) Uani 1 1 d .
H48A H 1.3611 0.2541 0.0529 0.157 Uiso 1 1 calc R
H48B H 1.4786 0.3570 0.0932 0.157 Uiso 1 1 calc R
H48C H 1.3661 0.3634 0.0425 0.157 Uiso 1 1 calc R
C55 C 1.2159(5) 0.2488(4) 0.1152(2) 0.0589(12) Uani 1 1 d .
H55 H 1.1783 0.2565 0.1453 0.071 Uiso 1 1 calc R
N13 N 1.3106(4) 0.3799(4) 0.4877(2) 0.0721(13) Uani 1 1 d .
N14 N 1.3207(4) 0.3286(3) 0.1172(2) 0.0664(12) Uani 1 1 d .
O5 O 1.1442(3) 0.4266(3) 0.47498(16) 0.0586(8) Uani 1 1 d .
O6 O 1.1621(4) 0.1639(2) 0.07695(15) 0.0617(9) Uani 1 1 d .
C1 C 0.9973(5) 0.6671(3) 0.4330(2) 0.0511(11) Uani 1 1 d .
H1 H 0.9861 0.6953 0.4683 0.061 Uiso 1 1 calc R
C2 C 1.0032(6) 0.7202(4) 0.3865(2) 0.0600(13) Uani 1 1 d .
H2 H 0.9969 0.7842 0.3912 0.072 Uiso 1 1 calc R
C3 C 1.0184(5) 0.6812(3) 0.3330(2) 0.0550(12) Uani 1 1 d .
H3 H 1.0240 0.7181 0.3019 0.066 Uiso 1 1 calc R
C4 C 1.0250(4) 0.5847(3) 0.32753(18) 0.0418(9) Uani 1 1 d .
C5 C 1.0226(4) 0.5361(3) 0.37681(17) 0.0403(9) Uani 1 1 d .
H5A H 1.0320 0.4734 0.3739 0.048 Uiso 1 1 calc R
C6 C 0.9923(5) 0.5444(3) 0.21645(19) 0.0481(10) Uani 1 1 d .
C7 C 0.9146(5) 0.4445(3) 0.11019(19) 0.0483(11) Uani 1 1 d .
C8 C 0.7978(5) 0.4544(4) 0.0879(2) 0.0603(13) Uani 1 1 d .
C9 C 0.7355(6) 0.4337(5) 0.0264(3) 0.0721(15) Uani 1 1 d .
C10 C 0.7834(7) 0.3969(5) -0.0156(2) 0.0798(18) Uani 1 1 d .
C11 C 0.8933(7) 0.3840(4) 0.0041(2) 0.0736(17) Uani 1 1 d .
C12 C 0.9596(6) 0.4086(4) 0.0668(2) 0.0569(12) Uani 1 1 d .
C13 C 0.7344(5) 0.3314(4) 0.4618(2) 0.0542(11) Uani 1 1 d .
H13 H 0.7247 0.3745 0.4917 0.065 Uiso 1 1 calc R
C14 C 0.6361(5) 0.2334(4) 0.4334(3) 0.0641(14) Uani 1 1 d .
H14 H 0.5627 0.2107 0.4455 0.077 Uiso 1 1 calc R
C15 C 0.6457(5) 0.1689(4) 0.3873(2) 0.0551(12) Uani 1 1 d .
H15 H 0.5790 0.1034 0.3678 0.066 Uiso 1 1 calc R
C16 C 0.7569(4) 0.2041(3) 0.37076(18) 0.0411(9) Uani 1 1 d .
C17 C 0.8534(4) 0.3022(3) 0.40268(18) 0.0405(9) Uani 1 1 d .
H17 H 0.9295 0.3252 0.3927 0.049 Uiso 1 1 calc R
C18 C 0.7166(4) 0.0472(3) 0.29495(19) 0.0463(10) Uani 1 1 d .
C19 C 0.7221(4) -0.0843(3) 0.2207(2) 0.0490(11) Uani 1 1 d .
C20 C 0.7222(5) -0.1655(4) 0.2483(2) 0.0615(13) Uani 1 1 d .
C21 C 0.6772(6) -0.2666(4) 0.2141(3) 0.0718(15) Uani 1 1 d .
C22 C 0.6329(5) -0.2864(4) 0.1510(3) 0.0687(15) Uani 1 1 d .
C23 C 0.6298(5) -0.2075(4) 0.1224(2) 0.0670(14) Uani 1 1 d .
C24 C 0.6740(5) -0.1087(3) 0.1567(2) 0.0566(12) Uani 1 1 d .
C50 C 0.5208(6) 0.1679(7) 0.2185(3) 0.096(2) Uani 1 1 d .
C51 C 0.4406(10) 0.1808(8) 0.2500(5) 0.125(3) Uiso 1 1 d .
C52 C 0.4707(11) 0.2714(9) 0.2821(5) 0.136(3) Uiso 1 1 d .
C53 C 0.5633(10) 0.3517(9) 0.2890(5) 0.124(3) Uiso 1 1 d .
C54 C 0.6515(7) 0.3530(8) 0.2560(3) 0.096(3) Uani 1 1 d .
N1 N 1.0074(3) 0.5750(2) 0.42844(15) 0.0389(7) Uani 1 1 d .
N2 N 0.8435(3) 0.3654(3) 0.44676(15) 0.0422(8) Uani 1 1 d .
N5 N 0.7839(4) 0.1510(3) 0.32524(16) 0.0474(9) Uani 1 1 d .
H5 H 0.8497 0.1869 0.3150 0.057 Uiso 1 1 calc R
N6 N 0.7714(4) 0.0202(3) 0.25404(18) 0.0560(10) Uani 1 1 d .
H6 H 0.8369 0.0674 0.2485 0.067 Uiso 1 1 calc R
N7 N 1.0337(4) 0.5316(3) 0.27525(15) 0.0517(10) Uani 1 1 d .
H7 H 1.0677 0.4874 0.2803 0.062 Uiso 1 1 calc R
N8 N 0.9796(4) 0.4619(3) 0.17282(15) 0.0509(9) Uani 1 1 d .
H8 H 1.0132 0.4198 0.1849 0.061 Uiso 1 1 calc R
O1 O 0.9660(3) 0.3091(2) 0.28218(15) 0.0553(8) Uani 1 1 d .
O2 O 1.1191(3) 0.3514(3) 0.22816(17) 0.0624(9) Uani 1 1 d .
O3 O 0.9692(3) 0.1726(2) 0.21233(14) 0.0558(8) Uani 1 1 d .
O4 O 1.1393(4) 0.2551(3) 0.30777(17) 0.0710(10) Uani 1 1 d .
O7 O 0.6206(3) -0.0130(2) 0.30305(15) 0.0589(8) Uani 1 1 d .
O8 O 0.9696(4) 0.6176(2) 0.20322(14) 0.0637(10) Uani 1 1 d .
F1 F 0.7414(3) 0.4784(3) 0.12716(16) 0.0847(10) Uani 1 1 d .
F2 F 0.6246(4) 0.4445(4) 0.0073(2) 0.1131(14) Uani 1 1 d .
F3 F 0.7200(5) 0.3737(4) -0.07664(16) 0.1238(16) Uani 1 1 d .
F4 F 0.9418(5) 0.3486(3) -0.03565(16) 0.1107(14) Uani 1 1 d .
F5 F 1.0695(4) 0.3968(3) 0.08524(15) 0.0878(11) Uani 1 1 d .
F6 F 0.7704(4) -0.1475(3) 0.30949(15) 0.0947(11) Uani 1 1 d .
F7 F 0.6699(4) -0.0316(3) 0.12711(15) 0.0899(11) Uani 1 1 d .
F8 F 0.5864(5) -0.2263(3) 0.06062(15) 0.1076(13) Uani 1 1 d .
F9 F 0.5912(4) -0.3836(2) 0.1182(2) 0.1094(14) Uani 1 1 d .
F10 F 0.6798(5) -0.3448(3) 0.2423(2) 0.1209(16) Uani 1 1 d .
F16 F 0.4973(4) 0.0731(4) 0.18730(19) 0.1188(16) Uani 1 1 d .
F17 F 0.3395(8) 0.0823(7) 0.2474(4) 0.201(3) Uiso 1 1 d .
F18 F 0.3881(10) 0.2742(8) 0.3185(5) 0.240(4) Uiso 1 1 d .
F19 F 0.5970(8) 0.4511(7) 0.3216(4) 0.200(3) Uiso 1 1 d .
F20 F 0.7551(5) 0.4360(4) 0.2609(2) 0.1237(16) Uani 1 1 d .
S1 S 1.05265(10) 0.27307(7) 0.25852(4) 0.0367(2) Uani 1 1 d .
Cu1 Cu 1.0000 0.5000 0.5000 0.0371(2) Uani 1 2 d S
C25 C 0.9372(5) -0.1776(3) 0.0615(2) 0.0537(12) Uani 1 1 d .
H25 H 0.9102 -0.2167 0.0216 0.064 Uiso 1 1 calc R
C26 C 0.9333(5) -0.2287(3) 0.1094(2) 0.0562(12) Uani 1 1 d .
H26 H 0.9058 -0.3011 0.1015 0.067 Uiso 1 1 calc R
C27 C 0.9699(5) -0.1733(3) 0.16914(19) 0.0474(10) Uani 1 1 d .
H27 H 0.9668 -0.2071 0.2016 0.057 Uiso 1 1 calc R
C28 C 1.0113(4) -0.0651(3) 0.17866(18) 0.0385(9) Uani 1 1 d .
C29 C 1.0158(4) -0.0192(3) 0.12870(18) 0.0410(9) Uani 1 1 d .
H29 H 1.0460 0.0534 0.1356 0.049 Uiso 1 1 calc R
C30 C 1.0812(5) -0.0183(3) 0.29238(19) 0.0479(10) Uani 1 1 d .
C31 C 1.1616(5) 0.0634(4) 0.4009(2) 0.0538(12) Uani 1 1 d .
C32 C 1.1093(6) 0.0985(4) 0.4408(2) 0.0647(14) Uani 1 1 d .
C33 C 1.1465(8) 0.0961(6) 0.5020(3) 0.092(2) Uani 1 1 d .
C34 C 1.2337(10) 0.0581(7) 0.5237(3) 0.113(3) Uani 1 1 d .
C35 C 1.2888(9) 0.0237(7) 0.4852(3) 0.102(3) Uani 1 1 d .
C36 C 1.2541(7) 0.0279(5) 0.4249(3) 0.0740(16) Uani 1 1 d .
C37 C 0.7557(5) 0.0216(4) -0.0482(2) 0.0594(13) Uani 1 1 d .
H37 H 0.7505 -0.0202 -0.0836 0.071 Uiso 1 1 calc R
C38 C 0.6574(5) 0.0547(5) -0.0491(2) 0.0732(16) Uani 1 1 d .
H38 H 0.5898 0.0370 -0.0852 0.088 Uiso 1 1 calc R
C39 C 0.6600(5) 0.1137(4) 0.0038(2) 0.0545(11) Uani 1 1 d .
H39 H 0.5949 0.1360 0.0037 0.065 Uiso 1 1 calc R
C40 C 0.7632(4) 0.1384(3) 0.05660(18) 0.0412(9) Uani 1 1 d .
C41 C 0.8589(4) 0.1064(3) 0.05273(18) 0.0401(9) Uani 1 1 d .
H41 H 0.9300 0.1264 0.0877 0.048 Uiso 1 1 calc R
C42 C 0.6803(4) 0.2086(4) 0.1309(2) 0.0475(10) Uani 1 1 d .
C43 C 0.6276(4) 0.2553(4) 0.2212(2) 0.0568(12) Uani 1 1 d .
N3 N 0.9789(4) -0.0733(3) 0.07088(15) 0.0424(8) Uani 1 1 d .
N4 N 0.8567(4) 0.0483(3) 0.00198(15) 0.0427(8) Uani 1 1 d .
N9 N 0.7766(3) 0.1920(3) 0.11422(15) 0.0426(8) Uani 1 1 d .
H9 H 0.8515 0.2166 0.1415 0.051 Uiso 1 1 calc R
N10 N 0.7155(4) 0.2471(3) 0.19284(17) 0.0551(10) Uani 1 1 d .
H10 H 0.7945 0.2667 0.2149 0.066 Uiso 1 1 calc R
N11 N 1.1254(4) 0.0679(3) 0.33858(16) 0.0557(10) Uani 1 1 d .
H11 H 1.1313 0.1267 0.3293 0.067 Uiso 1 1 calc R
N12 N 1.0505(4) 0.0034(3) 0.23566(15) 0.0446(8) Uani 1 1 d .
H12 H 1.0556 0.0656 0.2347 0.054 Uiso 1 1 calc R
O9 O 0.5765(3) 0.1925(3) 0.09587(15) 0.0670(10) Uani 1 1 d .
O10 O 1.0693(4) -0.1037(2) 0.30116(15) 0.0725(11) Uani 1 1 d .
F11 F 1.3168(4) 0.0007(4) 0.38951(18) 0.1062(13) Uani 1 1 d .
F12 F 1.3759(7) -0.0152(6) 0.5066(2) 0.175(3) Uani 1 1 d .
F13 F 1.2702(8) 0.0538(6) 0.58303(19) 0.199(3) Uani 1 1 d .
F14 F 1.0956(6) 0.1336(4) 0.54026(19) 0.1350(19) Uani 1 1 d .
F15 F 1.0225(4) 0.1360(3) 0.42034(17) 0.0960(12) Uani 1 1 d .
Cu2 Cu 1.0000 0.0000 0.0000 0.0423(2) Uani 1 2 d S
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O5 C46 N13 125.7(5) . .
O6 C55 N14 126.1(5) . .
C46 N13 C44 119.9(5) . .
C46 N13 C45 121.2(6) . .
C44 N13 C45 119.0(6) . .
C55 N14 C48 121.7(5) . .
C55 N14 C47 119.9(5) . .
C48 N14 C47 118.3(5) . .
N1 C1 C2 121.2(4) . .
C1 C2 C3 121.7(4) . .
C2 C3 C4 117.2(4) . .
C5 C4 C3 118.5(4) . .
C5 C4 N7 116.8(3) . .
C3 C4 N7 124.6(4) . .
N1 C5 C4 123.4(3) . .
O8 C6 N7 125.2(4) . .
O8 C6 N8 123.2(4) . .
N7 C6 N8 111.6(3) . .
C12 C7 N8 120.1(4) . .
C12 C7 C8 116.4(4) . .
N8 C7 C8 123.3(4) . .
F1 C8 C9 118.5(5) . .
F1 C8 C7 119.9(4) . .
C9 C8 C7 121.5(5) . .
F2 C9 C8 119.3(6) . .
F2 C9 C10 120.5(6) . .
C8 C9 C10 120.1(6) . .
C11 C10 F3 119.7(6) . .
C11 C10 C9 120.0(5) . .
F3 C10 C9 120.3(7) . .
F4 C11 C10 121.2(6) . .
F4 C11 C12 118.9(6) . .
C10 C11 C12 119.9(5) . .
F5 C12 C7 119.2(4) . .
F5 C12 C11 118.9(5) . .
C7 C12 C11 121.9(5) . .
N2 C13 C14 121.1(4) . .
C13 C14 C15 120.9(4) . .
C16 C15 C14 118.3(4) . .
C15 C16 C17 117.6(4) . .
C15 C16 N5 126.8(4) . .
C17 C16 N5 115.7(4) . .
N2 C17 C16 124.1(4) . .
O7 C18 N6 123.7(4) . .
O7 C18 N5 124.6(4) . .
N6 C18 N5 111.8(4) . .
C20 C19 C24 116.5(4) . .
C20 C19 N6 122.9(4) . .
C24 C19 N6 120.7(4) . .
F6 C20 C19 119.8(4) . .
F6 C20 C21 118.8(5) . .
C19 C20 C21 121.4(5) . .
F10 C21 C22 119.8(5) . .
F10 C21 C20 120.2(6) . .
C22 C21 C20 120.0(5) . .
F9 C22 C23 120.4(5) . .
F9 C22 C21 119.8(5) . .
C23 C22 C21 119.8(5) . .
F8 C23 C22 120.1(5) . .
F8 C23 C24 120.4(5) . .
C22 C23 C24 119.4(5) . .
F7 C24 C23 118.2(5) . .
F7 C24 C19 118.9(4) . .
C23 C24 C19 122.9(5) . .
F16 C50 C43 120.9(5) . .
F16 C50 C51 121.3(7) . .
C43 C50 C51 117.8(8) . .
C52 C51 C50 119.2(10) . .
C52 C51 F17 128.6(11) . .
C50 C51 F17 111.7(9) . .
C53 C52 C51 128.2(13) . .
C53 C52 F18 116.7(11) . .
C51 C52 F18 114.8(11) . .
C52 C53 F19 129.9(11) . .
C52 C53 C54 119.4(11) . .
F19 C53 C54 110.5(9) . .
F20 C54 C43 120.2(5) . .
F20 C54 C53 123.8(7) . .
C43 C54 C53 115.8(9) . .
C5 N1 C1 117.9(3) . .
C5 N1 Cu1 122.7(3) . .
C1 N1 Cu1 119.4(3) . .
C17 N2 C13 117.9(4) . .
C17 N2 Cu1 121.5(3) . .
C13 N2 Cu1 119.9(3) . .
C18 N5 C16 127.1(4) . .
C18 N6 C19 121.0(4) . .
C6 N7 C4 125.2(3) . .
C6 N8 C7 122.9(4) . .
O4 S1 O2 113.0(2) . .
O4 S1 O1 110.1(2) . .
O2 S1 O1 107.87(19) . .
O4 S1 O3 109.38(19) . .
O2 S1 O3 109.2(2) . .
O1 S1 O3 107.2(2) . .
N1 Cu1 N1 180.000(1) . 2_766
N1 Cu1 N2 86.11(13) . 2_766
N1 Cu1 N2 93.89(13) 2_766 2_766
N1 Cu1 N2 93.89(13) . .
N1 Cu1 N2 86.11(13) 2_766 .
N2 Cu1 N2 180.00(17) 2_766 .
N3 C25 C26 121.7(4) . .
C25 C26 C27 120.7(4) . .
C26 C27 C28 117.5(4) . .
C29 C28 C27 118.6(4) . .
C29 C28 N12 116.0(3) . .
C27 C28 N12 125.4(3) . .
N3 C29 C28 123.7(4) . .
O10 C30 N12 124.3(4) . .
O10 C30 N11 123.4(4) . .
N12 C30 N11 112.2(3) . .
C32 C31 C36 117.4(5) . .
C32 C31 N11 120.9(5) . .
C36 C31 N11 121.7(5) . .
F15 C32 C31 119.8(5) . .
F15 C32 C33 119.3(5) . .
C31 C32 C33 120.9(6) . .
C34 C33 F14 120.3(6) . .
C34 C33 C32 120.3(6) . .
F14 C33 C32 119.4(7) . .
C33 C34 F13 121.3(7) . .
C33 C34 C35 120.2(6) . .
F13 C34 C35 118.5(8) . .
F12 C35 C36 119.9(7) . .
F12 C35 C34 120.5(6) . .
C36 C35 C34 119.6(6) . .
F11 C36 C35 118.0(6) . .
F11 C36 C31 120.4(5) . .
C35 C36 C31 121.5(6) . .
N4 C37 C38 121.7(4) . .
C39 C38 C37 120.5(5) . .
C40 C39 C38 117.6(4) . .
C41 C40 C39 118.1(4) . .
C41 C40 N9 117.1(4) . .
C39 C40 N9 124.9(4) . .
N4 C41 C40 124.7(4) . .
O9 C42 N10 122.8(4) . .
O9 C42 N9 124.9(4) . .
N10 C42 N9 112.2(4) . .
C50 C43 N10 120.7(5) . .
C50 C43 C54 119.4(6) . .
N10 C43 C54 119.8(5) . .
C25 N3 C29 117.8(3) . .
C25 N3 Cu2 120.3(3) . .
C29 N3 Cu2 121.7(3) . .
C37 N4 C41 117.3(4) . .
C37 N4 Cu2 120.0(3) . .
C41 N4 Cu2 122.7(3) . .
C42 N9 C40 125.5(4) . .
C42 N10 C43 122.1(4) . .
C30 N11 C31 121.9(4) . .
C30 N12 C28 126.9(3) . .
N3 Cu2 N3 180.00(17) . 2_755
N3 Cu2 N4 92.80(13) . .
N3 Cu2 N4 87.20(13) 2_755 .
N3 Cu2 N4 87.20(13) . 2_755
N3 Cu2 N4 92.80(13) 2_755 2_755
N4 Cu2 N4 180.00(14) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C44 N13 1.453(8) .
C45 N13 1.461(7) .
C46 O5 1.224(6) .
C46 N13 1.308(7) .
C47 N14 1.470(8) .
C48 N14 1.446(8) .
C55 O6 1.244(6) .
C55 N14 1.311(6) .
C1 N1 1.344(5) .
C1 C2 1.371(6) .
C2 C3 1.379(6) .
C3 C4 1.387(6) .
C4 C5 1.388(5) .
C4 N7 1.400(5) .
C5 N1 1.340(5) .
C6 O8 1.208(5) .
C6 N7 1.375(5) .
C6 N8 1.393(5) .
C7 C12 1.380(6) .
C7 N8 1.400(6) .
C7 C8 1.406(7) .
C8 F1 1.337(6) .
C8 C9 1.365(7) .
C9 F2 1.340(7) .
C9 C10 1.385(9) .
C10 C11 1.346(9) .
C10 F3 1.354(6) .
C11 F4 1.341(7) .
C11 C12 1.394(7) .
C12 F5 1.334(6) .
C13 N2 1.343(6) .
C13 C14 1.384(7) .
C14 C15 1.381(7) .
C15 C16 1.385(6) .
C16 C17 1.394(6) .
C16 N5 1.396(5) .
C17 N2 1.338(5) .
C18 O7 1.208(5) .
C18 N6 1.368(6) .
C18 N5 1.379(5) .
C19 C20 1.368(7) .
C19 C24 1.394(7) .
C19 N6 1.414(5) .
C20 F6 1.338(6) .
C20 C21 1.389(7) .
C21 F10 1.343(6) .
C21 C22 1.375(8) .
C22 F9 1.336(6) .
C22 C23 1.359(8) .
C23 F8 1.346(6) .
C23 C24 1.365(7) .
C24 F7 1.351(6) .
C50 F16 1.345(9) .
C50 C43 1.377(9) .
C50 C51 1.379(11) .
C51 C52 1.281(13) .
C51 F17 1.438(12) .
C52 C53 1.205(13) .
C52 F18 1.446(13) .
C53 F19 1.380(11) .
C53 C54 1.431(11) .
C54 F20 1.309(10) .
C54 C43 1.411(9) .
N1 Cu1 2.053(3) .
N2 Cu1 2.067(3) .
O1 S1 1.487(3) .
O2 S1 1.455(3) .
O3 S1 1.492(3) .
O4 S1 1.436(3) .
Cu1 N1 2.053(3) 2_766
Cu1 N2 2.067(3) 2_766
C25 N3 1.340(5) .
C25 C26 1.382(6) .
C26 C27 1.386(6) .
C27 C28 1.390(6) .
C28 C29 1.382(5) .
C28 N12 1.404(5) .
C29 N3 1.341(5) .
C30 O10 1.205(5) .
C30 N12 1.364(5) .
C30 N11 1.366(5) .
C31 C32 1.376(7) .
C31 C36 1.379(7) .
C31 N11 1.407(5) .
C32 F15 1.326(7) .
C32 C33 1.377(8) .
C33 C34 1.339(11) .
C33 F14 1.351(7) .
C34 F13 1.342(7) .
C34 C35 1.372(11) .
C35 F12 1.347(8) .
C35 C36 1.362(8) .
C36 F11 1.346(7) .
C37 N4 1.332(6) .
C37 C38 1.398(7) .
C38 C39 1.390(7) .
C39 C40 1.389(6) .
C40 C41 1.380(6) .
C40 N9 1.399(5) .
C41 N4 1.347(5) .
C42 O9 1.206(5) .
C42 N10 1.371(6) .
C42 N9 1.376(5) .
C43 N10 1.389(6) .
N3 Cu2 2.042(3) .
N4 Cu2 2.051(4) .
Cu2 N3 2.042(3) 2_755
Cu2 N4 2.051(4) 2_755
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.355 0.721 0.295 224 44 ' '
2 0.644 0.279 0.705 223 44 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160144
