#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:39:12 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301072 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/37/7063764.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_7063764
loop_
_publ_author_name
'Tolstikov, Svyatoslav E.'
'Kolesnikov, Andrey E.'
'Smirnova, Kristina A.'
'Letyagin, Gleb A.'
'Bogomyakov, Artem S.'
'Romanenko, Galina V.'
'Ovcharenko, Victor I.'
_publ_section_title
;
 Heterospin molecular complexes of Cu(hfac)2 with pyridyl-substituted
 nitronyl nitroxides: peculiarities of structure and magnetic properties
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7655
_journal_page_last               7660
_journal_paper_doi               10.1039/D5NJ00967G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C38 H30 Cu2 F24 N3 O10'
_chemical_formula_weight         1271.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2bjcz7
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-03-22 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                108.589(6)
_cell_angle_beta                 95.635(6)
_cell_angle_gamma                108.934(5)
_cell_formula_units_Z            2
_cell_length_a                   13.560(4)
_cell_length_b                   13.632(4)
_cell_length_c                   15.472(5)
_cell_measurement_reflns_used    7682
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.39
_cell_volume                     2498.4(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46134
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.432
_diffrn_reflns_theta_min         1.629
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.5766
_exptl_absorpt_correction_T_min  0.4696
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green_blue
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         12483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0391P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6150
_reflns_number_total             12483
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00967g2.cif
_cod_data_source_block           996s
_cod_depositor_comments
'Adding full bibliography for 7063753--7063771.cif.'
_cod_original_cell_volume        2498.4(14)
_cod_database_code               7063764
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.62128(2) 1.01020(2) 0.32196(2) 0.04760(11) Uani 1 1 d . . . . .
O1 O 0.67267(12) 0.96282(14) 0.41821(12) 0.0531(4) Uani 1 1 d . . . . .
C1 C 0.7852(3) 0.9217(4) 0.5132(3) 0.0946(14) Uani 1 1 d . . . . .
F1 F 0.7350(8) 0.9699(8) 0.5932(5) 0.156(2) Uani 0.5 1 d . . P A 1
F2 F 0.7356(13) 0.8316(9) 0.4923(9) 0.188(7) Uani 0.5 1 d . . P A 1
F3 F 0.8767(9) 0.9627(10) 0.5649(9) 0.130(5) Uani 0.5 1 d . . P A 1
F1A F 0.7031(6) 0.8518(9) 0.5188(8) 0.098(4) Uani 0.5 1 d . . P A 2
F2A F 0.8358(4) 0.8423(4) 0.4589(4) 0.1005(16) Uani 0.5 1 d . . P A 2
F3A F 0.8569(9) 0.9798(7) 0.5866(8) 0.113(5) Uani 0.5 1 d . . P A 2
C2 C 0.7689(2) 0.9837(2) 0.44977(18) 0.0534(7) Uani 1 1 d . . . . .
C3 C 0.8581(2) 1.0550(2) 0.4345(2) 0.0687(8) Uani 1 1 d . . . . .
H3A H 0.925592 1.059908 0.459323 0.082 Uiso 1 1 calc R U . . .
C4 C 0.84934(19) 1.1190(2) 0.38333(19) 0.0512(6) Uani 1 1 d . . . . .
C5 C 0.9533(3) 1.2012(4) 0.3755(4) 0.0808(10) Uani 1 1 d . . . . .
F4 F 0.9686(14) 1.1635(13) 0.2922(10) 0.200(5) Uani 0.5 1 d . . P B 1
F5 F 0.9454(10) 1.2939(9) 0.3818(16) 0.153(7) Uani 0.5 1 d . . P B 1
F6 F 1.0360(5) 1.2177(17) 0.4288(15) 0.172(7) Uani 0.5 1 d . . P B 1
F6A F 1.0187(8) 1.1551(10) 0.3476(12) 0.127(4) Uani 0.5 1 d . . P B 2
F4A F 0.9413(7) 1.2517(14) 0.3235(12) 0.118(4) Uani 0.5 1 d . . P B 2
F5A F 1.0047(11) 1.2781(10) 0.4626(7) 0.146(5) Uani 0.5 1 d . . P B 2
O2 O 0.76696(13) 1.12115(14) 0.34357(12) 0.0571(5) Uani 1 1 d . . . . .
O3 O 0.58278(12) 1.06026(13) 0.22335(12) 0.0510(4) Uani 1 1 d . . . . .
C6 C 0.6122(3) 1.1370(3) 0.1093(2) 0.0776(9) Uani 1 1 d . . . . .
F7 F 0.5189(2) 1.1446(2) 0.10714(18) 0.1373(9) Uani 1 1 d . . . . .
F8 F 0.6272(2) 1.11347(18) 0.02362(14) 0.1261(8) Uani 1 1 d . . . . .
F9 F 0.68259(19) 1.23745(17) 0.15770(15) 0.1205(8) Uani 1 1 d . . . . .
C7 C 0.62342(19) 1.0543(2) 0.15243(19) 0.0517(7) Uani 1 1 d . . . . .
C8 C 0.6758(2) 0.9871(2) 0.11291(19) 0.0628(8) Uani 1 1 d . . . . .
H8A H 0.702141 0.994436 0.061054 0.075 Uiso 1 1 calc R U . . .
C9 C 0.6924(2) 0.9074(2) 0.1461(2) 0.0600(7) Uani 1 1 d . . . . .
C10 C 0.7526(5) 0.8390(4) 0.0928(4) 0.0952(12) Uani 1 1 d . . . . .
F10 F 0.7250(11) 0.7433(7) 0.0931(10) 0.115(4) Uani 0.5 1 d . . P C 1
F11 F 0.8537(9) 0.8913(15) 0.1290(18) 0.196(7) Uani 0.5 1 d . . P C 1
F12 F 0.737(2) 0.828(2) 0.0050(10) 0.203(9) Uani 0.5 1 d . . P C 1
F10A F 0.797(3) 0.798(3) 0.1439(16) 0.240(9) Uani 0.5 1 d . . P C 2
F11A F 0.8289(14) 0.8896(10) 0.0667(14) 0.135(5) Uani 0.5 1 d . . P C 2
F12A F 0.6905(10) 0.7570(18) 0.0202(18) 0.244(10) Uani 0.5 1 d . . P C 2
O4 O 0.66447(14) 0.88545(14) 0.21299(13) 0.0593(5) Uani 1 1 d . . . . .
Cu2 Cu 0.28726(2) 0.40620(3) 0.16301(2) 0.05900(12) Uani 1 1 d . . . . .
O5 O 0.43544(13) 0.47880(16) 0.22745(14) 0.0701(6) Uani 1 1 d . . . . .
C11 C 0.6138(2) 0.6004(4) 0.2797(3) 0.0761(10) Uani 1 1 d . . . . .
F13 F 0.6557(10) 0.5192(11) 0.2464(7) 0.120(4) Uani 0.5 1 d . . P D 1
F14 F 0.6139(6) 0.6024(7) 0.3644(5) 0.086(2) Uani 0.5 1 d . . P D 1
F15 F 0.6774(7) 0.6966(10) 0.2807(9) 0.117(5) Uani 0.5 1 d . . P D 1
F13A F 0.6407(9) 0.5289(9) 0.2876(11) 0.168(7) Uani 0.5 1 d . . P D 2
F14A F 0.6036(7) 0.6632(10) 0.3643(7) 0.195(5) Uani 0.5 1 d . . P D 2
F15A F 0.6891(8) 0.6621(11) 0.2595(11) 0.122(5) Uani 0.5 1 d . . P D 2
C12 C 0.5017(2) 0.5604(2) 0.21696(19) 0.0554(7) Uani 1 1 d . . . . .
C13 C 0.4858(2) 0.6141(2) 0.1592(2) 0.0632(8) Uani 1 1 d . . . . .
H13A H 0.541870 0.676498 0.160883 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3882(2) 0.5781(2) 0.09824(19) 0.0570(7) Uani 1 1 d . . . . .
C15 C 0.3799(3) 0.6356(3) 0.0288(3) 0.0773(10) Uani 1 1 d . . . . .
F16 F 0.4400(11) 0.7436(7) 0.0680(9) 0.100(3) Uani 0.5 1 d . . P E 1
F17 F 0.2871(7) 0.6273(10) 0.0004(9) 0.148(6) Uani 0.5 1 d . . P E 1
F18 F 0.4199(14) 0.5953(17) -0.0435(13) 0.170(7) Uani 0.5 1 d . . P E 1
F16A F 0.4585(11) 0.7201(11) 0.0404(11) 0.178(7) Uani 0.5 1 d . . P E 2
F17A F 0.2915(8) 0.6558(9) 0.0230(8) 0.125(4) Uani 0.5 1 d . . P E 2
F18A F 0.3684(12) 0.5659(17) -0.0526(11) 0.128(4) Uani 0.5 1 d . . P E 2
O6 O 0.30322(13) 0.49994(15) 0.09035(13) 0.0636(5) Uani 1 1 d . . . . .
O7 O 0.28565(14) 0.28590(15) 0.20301(13) 0.0629(5) Uani 1 1 d . . . . .
C16 C 0.2315(3) 0.1141(3) 0.2185(3) 0.0831(11) Uani 1 1 d . . . . .
F19 F 0.3116(8) 0.1509(8) 0.2889(8) 0.121(4) Uani 0.5 1 d . . P F 1
F20 F 0.1506(14) 0.0264(11) 0.2091(12) 0.114(5) Uani 0.5 1 d . . P F 1
F21 F 0.1461(16) 0.0388(13) 0.2252(13) 0.127(5) Uani 0.5 1 d . . P F 1
F19A F 0.2942(17) 0.0850(13) 0.1886(10) 0.168(7) Uani 0.5 1 d . . P F 2
F20A F 0.2761(13) 0.0523(11) 0.1475(9) 0.097(3) Uani 0.5 1 d . . P F 2
F21A F 0.2620(9) 0.1707(9) 0.3141(7) 0.131(4) Uani 0.5 1 d . . P F 2
C17 C 0.2062(2) 0.1973(2) 0.18385(18) 0.0560(7) Uani 1 1 d . . . . .
C18 C 0.1036(2) 0.1699(2) 0.13611(18) 0.0605(7) Uani 1 1 d . . . . .
H18A H 0.050480 0.102914 0.129736 0.073 Uiso 1 1 calc R U . . .
C19 C 0.0780(2) 0.2390(2) 0.09774(18) 0.0542(7) Uani 1 1 d . . . . .
C20 C -0.0372(3) 0.2015(4) 0.0434(4) 0.0848(10) Uani 1 1 d . . . . .
F22 F -0.0998(10) 0.1090(10) 0.0411(11) 0.150(6) Uani 0.5 1 d . . P G 1
F23 F -0.0337(13) 0.1834(12) -0.0485(10) 0.152(6) Uani 0.5 1 d . . P G 1
F24 F -0.0815(7) 0.2675(8) 0.0620(11) 0.151(6) Uani 0.5 1 d . . P G 1
F22A F -0.0861(10) 0.0935(9) 0.0099(10) 0.128(5) Uani 0.5 1 d . . P G 2
F23A F -0.0478(10) 0.2420(12) -0.0144(11) 0.155(8) Uani 0.5 1 d . . P G 2
F24A F -0.0900(9) 0.2390(13) 0.1112(8) 0.141(4) Uani 0.5 1 d . . P G 2
O8 O 0.13789(13) 0.33201(14) 0.10010(12) 0.0593(5) Uani 1 1 d . . . . .
O1R O 0.24004(14) 0.52076(14) 0.28290(13) 0.0612(5) Uani 1 1 d . . . . .
N2R N 0.28169(15) 0.58689(16) 0.36883(15) 0.0463(5) Uani 1 1 d . . . . .
C3R C 0.2678(2) 0.5469(2) 0.44821(18) 0.0535(7) Uani 1 1 d . . . . .
C4R C 0.1534(2) 0.5343(3) 0.4593(2) 0.0886(10) Uani 1 1 d . . . . .
H4RA H 0.139012 0.508640 0.509502 0.133 Uiso 1 1 calc R U . . .
H4RB H 0.146358 0.605207 0.473137 0.133 Uiso 1 1 calc R U . . .
H4RC H 0.103273 0.481076 0.402214 0.133 Uiso 1 1 calc R U . . .
C5R C 0.2802(3) 0.4360(2) 0.4249(2) 0.0849(10) Uani 1 1 d . . . . .
H5RA H 0.271104 0.411457 0.476264 0.127 Uiso 1 1 calc R U . . .
H5RB H 0.227188 0.381869 0.369818 0.127 Uiso 1 1 calc R U . . .
H5RC H 0.350283 0.444055 0.413655 0.127 Uiso 1 1 calc R U . . .
C6R C 0.3550(2) 0.6469(2) 0.52874(17) 0.0510(6) Uani 1 1 d . . . . .
C7R C 0.4654(2) 0.6395(3) 0.5346(2) 0.0784(9) Uani 1 1 d . . . . .
H7RA H 0.465918 0.581579 0.556943 0.118 Uiso 1 1 calc R U . . .
H7RB H 0.481143 0.622771 0.473637 0.118 Uiso 1 1 calc R U . . .
H7RC H 0.518357 0.709674 0.576900 0.118 Uiso 1 1 calc R U . . .
C8R C 0.3289(3) 0.6737(2) 0.6241(2) 0.0795(9) Uani 1 1 d . . . . .
H8RA H 0.325085 0.613965 0.645374 0.119 Uiso 1 1 calc R U . . .
H8RB H 0.383742 0.741871 0.667335 0.119 Uiso 1 1 calc R U . . .
H8RC H 0.261309 0.682341 0.620162 0.119 Uiso 1 1 calc R U . . .
N9R N 0.36160(14) 0.73921(16) 0.49336(14) 0.0453(5) Uani 1 1 d . . . . .
O10R O 0.40923(13) 0.84219(13) 0.54493(12) 0.0586(5) Uani 1 1 d . . . . .
C11R C 0.32571(16) 0.69903(19) 0.39920(17) 0.0406(6) Uani 1 1 d . . . . .
C12R C 0.34015(17) 0.76781(18) 0.34234(16) 0.0408(6) Uani 1 1 d . . . . .
C13R C 0.44330(17) 0.84350(18) 0.35574(16) 0.0424(6) Uani 1 1 d . . . . .
H13B H 0.497263 0.847263 0.400177 0.051 Uiso 1 1 calc R U . . .
N14R N 0.46901(14) 0.91096(15) 0.30830(14) 0.0440(5) Uani 1 1 d . . . . .
C15R C 0.38841(19) 0.9045(2) 0.24571(19) 0.0598(7) Uani 1 1 d . . . . .
H15A H 0.403915 0.951249 0.212210 0.072 Uiso 1 1 calc R U . . .
C16R C 0.28488(19) 0.8325(2) 0.2289(2) 0.0649(8) Uani 1 1 d . . . . .
H16A H 0.232816 0.831453 0.184377 0.078 Uiso 1 1 calc R U . . .
C17R C 0.25616(18) 0.7614(2) 0.27665(18) 0.0494(6) Uani 1 1 d . . . . .
C18R C 0.14051(17) 0.6859(2) 0.2609(2) 0.0563(7) Uani 1 1 d . . . . .
H18B H 0.138947 0.636507 0.295335 0.068 Uiso 1 1 calc R U . . .
C19R C 0.0746(2) 0.7540(3) 0.3000(3) 0.1079(13) Uani 1 1 d . . . . .
H19A H 0.076869 0.805916 0.268867 0.130 Uiso 1 1 calc R U . . .
H19B H 0.104632 0.796810 0.366315 0.130 Uiso 1 1 calc R U . . .
C20R C -0.0426(3) 0.6755(4) 0.2850(3) 0.150(2) Uani 1 1 d . . . . .
H20A H -0.045036 0.629082 0.321632 0.180 Uiso 1 1 calc R U . . .
H20B H -0.084619 0.720024 0.307150 0.180 Uiso 1 1 calc R U . . .
C21R C -0.0898(3) 0.6038(4) 0.1864(3) 0.1318(17) Uani 1 1 d . . . . .
H21A H -0.095698 0.649799 0.151078 0.158 Uiso 1 1 calc R U . . .
H21B H -0.161467 0.552785 0.180802 0.158 Uiso 1 1 calc R U . . .
C22R C -0.0261(2) 0.5387(3) 0.1459(3) 0.1020(12) Uani 1 1 d . . . . .
H22A H -0.057173 0.497464 0.079510 0.122 Uiso 1 1 calc R U . . .
H22B H -0.028583 0.484998 0.175191 0.122 Uiso 1 1 calc R U . . .
C23R C 0.0898(2) 0.6132(3) 0.1594(2) 0.0825(10) Uani 1 1 d . . . . .
H23A H 0.130002 0.567021 0.135992 0.099 Uiso 1 1 calc R U . . .
H23B H 0.093013 0.660288 0.123265 0.099 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_publ_flag
O3 Cu1 O1 174.82(7) . . ?
O3 Cu1 O2 85.76(7) . . ?
O1 Cu1 O2 89.87(7) . . ?
O3 Cu1 N14R 93.31(7) . . ?
O1 Cu1 N14R 91.33(7) . . ?
O2 Cu1 N14R 173.83(8) . . ?
O3 Cu1 O4 87.01(7) . . ?
O1 Cu1 O4 90.09(7) . . ?
O2 Cu1 O4 88.39(7) . . ?
N14R Cu1 O4 97.66(7) . . ?
O3 Cu1 O10R 96.29(7) . 2_676 ?
O1 Cu1 O10R 86.26(7) . 2_676 ?
O2 Cu1 O10R 87.34(7) . 2_676 ?
N14R Cu1 O10R 86.70(7) . 2_676 ?
O4 Cu1 O10R 174.39(6) . 2_676 ?
C2 O1 Cu1 124.99(15) . . ?
F1A C1 F3A 117.2(8) . . ?
F2 C1 F3 120.2(10) . . ?
F2 C1 F1 98.9(9) . . ?
F3 C1 F1 93.4(7) . . ?
F2 C1 C2 119.9(7) . . ?
F1A C1 C2 116.2(5) . . ?
F3A C1 C2 115.1(5) . . ?
F3 C1 C2 114.5(7) . . ?
F1 C1 C2 100.9(4) . . ?
F1A C1 F2A 99.2(6) . . ?
F3A C1 F2A 101.1(7) . . ?
C2 C1 F2A 104.1(4) . . ?
O1 C2 C3 127.8(2) . . ?
O1 C2 C1 113.8(2) . . ?
C3 C2 C1 118.4(3) . . ?
O1 C2 Cu1 34.02(10) . . ?
C3 C2 Cu1 94.11(16) . . ?
C1 C2 Cu1 147.2(2) . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 Cu1 61.08(14) . . ?
C2 C3 Cu1 60.96(14) . . ?
O2 C4 C3 128.1(2) . . ?
O2 C4 C5 114.4(3) . . ?
C3 C4 C5 117.5(3) . . ?
O2 C4 Cu1 34.58(11) . . ?
C3 C4 Cu1 94.10(15) . . ?
C5 C4 Cu1 148.0(2) . . ?
F4A C5 F6A 107.0(7) . . ?
F6 C5 F5 110.3(9) . . ?
F6 C5 F4 105.4(8) . . ?
F5 C5 F4 103.2(8) . . ?
F4A C5 F5A 108.1(8) . . ?
F6A C5 F5A 105.2(7) . . ?
F6 C5 C4 116.2(5) . . ?
F4A C5 C4 115.0(5) . . ?
F6A C5 C4 112.9(6) . . ?
F5 C5 C4 111.4(6) . . ?
F4 C5 C4 109.3(5) . . ?
F5A C5 C4 108.0(5) . . ?
C4 O2 Cu1 124.65(16) . . ?
C7 O3 Cu1 125.09(16) . . ?
F7 C6 F9 106.3(3) . . ?
F7 C6 F8 107.3(3) . . ?
F9 C6 F8 105.7(3) . . ?
F7 C6 C7 112.3(3) . . ?
F9 C6 C7 111.1(3) . . ?
F8 C6 C7 113.7(3) . . ?
O3 C7 C8 129.1(2) . . ?
O3 C7 C6 112.8(3) . . ?
C8 C7 C6 118.0(3) . . ?
O3 C7 Cu1 33.75(10) . . ?
C8 C7 Cu1 97.02(16) . . ?
C6 C7 Cu1 142.7(2) . . ?
C7 C8 C9 123.8(3) . . ?
O4 C9 C8 128.0(3) . . ?
O4 C9 C10 115.3(3) . . ?
C8 C9 C10 116.7(3) . . ?
O4 C9 Cu1 40.56(13) . . ?
C8 C9 Cu1 88.93(17) . . ?
C10 C9 Cu1 152.0(3) . . ?
F11A C10 F12A 106.4(11) . . ?
F10 C10 F11 109.1(10) . . ?
F10 C10 F12 106.5(10) . . ?
F11 C10 F12 107.6(9) . . ?
F11A C10 F10A 102.0(10) . . ?
F12A C10 F10A 107.2(10) . . ?
F11A C10 C9 116.6(6) . . ?
F10 C10 C9 113.8(5) . . ?
F12A C10 C9 111.5(6) . . ?
F11 C10 C9 108.8(7) . . ?
F12 C10 C9 110.8(7) . . ?
F10A C10 C9 112.3(6) . . ?
C10 F12A Cu2 137.3(9) . 2_665 ?
C9 O4 Cu1 118.74(17) . . ?
O5 Cu2 O7 86.40(7) . . ?
O5 Cu2 O8 178.89(8) . . ?
O7 Cu2 O8 92.66(7) . . ?
O5 Cu2 O6 92.69(7) . . ?
O7 Cu2 O6 161.77(8) . . ?
O8 Cu2 O6 88.38(7) . . ?
O5 Cu2 O1R 91.15(8) . . ?
O7 Cu2 O1R 103.35(8) . . ?
O8 Cu2 O1R 88.48(7) . . ?
O6 Cu2 O1R 94.87(8) . . ?
O5 Cu2 C12 21.29(7) . . ?
O7 Cu2 C12 106.92(8) . . ?
O8 Cu2 C12 159.77(8) . . ?
O6 Cu2 C12 71.43(8) . . ?
O1R Cu2 C12 91.79(7) . . ?
C12 O5 Cu2 124.78(17) . . ?
F13A C11 F15A 105.6(9) . . ?
F14 C11 F15 111.0(8) . . ?
F13A C11 F14A 109.7(9) . . ?
F15A C11 F14A 106.5(9) . . ?
F14 C11 F13 100.1(6) . . ?
F15 C11 F13 110.5(8) . . ?
F13A C11 C12 115.5(6) . . ?
F15A C11 C12 116.7(7) . . ?
F14 C11 C12 114.9(4) . . ?
F15 C11 C12 111.7(6) . . ?
F14A C11 C12 102.5(5) . . ?
F13 C11 C12 108.0(6) . . ?
O5 C12 C13 128.4(2) . . ?
O5 C12 C11 112.2(3) . . ?
C13 C12 C11 119.4(3) . . ?
O5 C12 Cu2 33.93(11) . . ?
C13 C12 Cu2 94.44(16) . . ?
C11 C12 Cu2 146.1(2) . . ?
C12 C13 C14 121.7(2) . . ?
C12 C13 Cu2 60.69(14) . . ?
C14 C13 Cu2 61.10(14) . . ?
O6 C14 C13 127.6(2) . . ?
O6 C14 C15 113.9(3) . . ?
C13 C14 C15 118.5(3) . . ?
O6 C14 Cu2 33.99(11) . . ?
C13 C14 Cu2 93.58(17) . . ?
C15 C14 Cu2 147.9(2) . . ?
F16A C15 F18A 106.6(12) . . ?
F16A C15 F17A 110.8(9) . . ?
F18A C15 F17A 103.2(9) . . ?
F17 C15 F16 107.2(9) . . ?
F17 C15 F18 109.9(10) . . ?
F16 C15 F18 105.5(11) . . ?
F16A C15 C14 115.8(7) . . ?
F17 C15 C14 113.8(6) . . ?
F18A C15 C14 107.6(9) . . ?
F17A C15 C14 111.8(6) . . ?
F16 C15 C14 110.2(6) . . ?
F18 C15 C14 109.7(9) . . ?
C14 O6 Cu2 124.74(17) . . ?
C17 O7 Cu2 125.11(17) . . ?
F20 C16 F19 117.8(10) . . ?
F20 C16 F21 12.2(17) . . ?
F19 C16 F21 112.7(11) . . ?
F19A C16 F21A 112.8(10) . . ?
F19A C16 F20A 23.1(12) . . ?
F21A C16 F20A 135.4(7) . . ?
F19A C16 C17 115.0(9) . . ?
F20 C16 C17 115.6(9) . . ?
F19 C16 C17 118.7(5) . . ?
F21 C16 C17 113.0(11) . . ?
F21A C16 C17 102.6(5) . . ?
F20A C16 C17 106.8(7) . . ?
F20A F19A C16 111(4) . . ?
F19A F20A C16 46(3) . . ?
O7 C17 C18 127.5(3) . . ?
O7 C17 C16 113.1(3) . . ?
C18 C17 C16 119.4(3) . . ?
O7 C17 Cu2 33.69(12) . . ?
C18 C17 Cu2 93.92(17) . . ?
C16 C17 Cu2 146.6(2) . . ?
C19 C18 C17 121.8(2) . . ?
C19 C18 Cu2 60.87(14) . . ?
C17 C18 Cu2 60.93(15) . . ?
O8 C19 C18 128.1(2) . . ?
O8 C19 C20 113.0(3) . . ?
C18 C19 C20 118.8(3) . . ?
O8 C19 Cu2 34.06(11) . . ?
C18 C19 Cu2 94.08(17) . . ?
C20 C19 Cu2 147.1(2) . . ?
F24 C20 F22 108.5(10) . . ?
F23A C20 F22A 112.4(11) . . ?
F24 C20 F23 103.0(9) . . ?
F22 C20 F23 104.1(10) . . ?
F23A C20 F24A 106.9(11) . . ?
F22A C20 F24A 104.3(9) . . ?
F23A C20 C19 115.6(6) . . ?
F24 C20 C19 118.0(5) . . ?
F22 C20 C19 114.5(8) . . ?
F22A C20 C19 112.2(8) . . ?
F23 C20 C19 107.1(8) . . ?
F24A C20 C19 104.3(6) . . ?
C19 O8 Cu2 124.65(17) . . ?
N2R O1R Cu2 137.76(14) . . ?
O1R N2R C11R 125.2(2) . . ?
O1R N2R C3R 122.07(19) . . ?
C11R N2R C3R 111.8(2) . . ?
N2R C3R C5R 110.4(2) . . ?
N2R C3R C4R 105.1(2) . . ?
C5R C3R C4R 110.4(2) . . ?
N2R C3R C6R 100.43(18) . . ?
C5R C3R C6R 116.1(2) . . ?
C4R C3R C6R 113.3(2) . . ?
N9R C6R C8R 110.7(2) . . ?
N9R C6R C7R 105.8(2) . . ?
C8R C6R C7R 110.3(2) . . ?
N9R C6R C3R 100.07(19) . . ?
C8R C6R C3R 115.9(2) . . ?
C7R C6R C3R 113.2(2) . . ?
O10R N9R C11R 124.89(19) . . ?
O10R N9R C6R 122.71(19) . . ?
C11R N9R C6R 111.70(19) . . ?
N9R O10R Cu1 138.49(14) . 2_676 ?
N2R C11R N9R 108.0(2) . . ?
N2R C11R C12R 127.3(2) . . ?
N9R C11R C12R 124.6(2) . . ?
C13R C12R C17R 119.7(2) . . ?
C13R C12R C11R 116.7(2) . . ?
C17R C12R C11R 123.7(2) . . ?
N14R C13R C12R 123.5(2) . . ?
N14R C13R Cu1 35.24(10) . . ?
C12R C13R Cu1 158.45(16) . . ?
C13R N14R C15R 116.5(2) . . ?
C13R N14R Cu1 122.31(15) . . ?
C15R N14R Cu1 121.05(16) . . ?
N14R C15R C16R 123.3(2) . . ?
N14R C15R Cu1 35.88(11) . . ?
C16R C15R Cu1 158.93(18) . . ?
C15R C16R C17R 121.3(2) . . ?
C16R C17R C12R 115.6(2) . . ?
C16R C17R C18R 121.0(2) . . ?
C12R C17R C18R 123.4(2) . . ?
C23R C18R C17R 113.1(2) . . ?
C23R C18R C19R 109.8(2) . . ?
C17R C18R C19R 110.7(2) . . ?
C18R C19R C20R 110.0(3) . . ?
C21R C20R C19R 111.9(3) . . ?
C20R C21R C22R 112.4(3) . . ?
C21R C22R C23R 111.8(3) . . ?
C18R C23R C22R 111.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.9505(16) . ?
Cu1 O1 1.9550(16) . ?
Cu1 O2 1.9775(17) . ?
Cu1 N14R 2.0144(19) . ?
Cu1 O4 2.2560(18) . ?
Cu1 O10R 2.5549(18) 2_676 ?
O1 C2 1.252(3) . ?
C1 F2 1.111(11) . ?
C1 F1A 1.240(9) . ?
C1 F3A 1.253(9) . ?
C1 F3 1.250(10) . ?
C1 F1 1.537(8) . ?
C1 C2 1.527(4) . ?
C1 F2A 1.538(8) . ?
C2 C3 1.380(3) . ?
C3 C4 1.374(3) . ?
C4 O2 1.235(3) . ?
C4 C5 1.533(4) . ?
C5 F6 1.235(9) . ?
C5 F4A 1.245(8) . ?
C5 F6A 1.278(10) . ?
C5 F5 1.278(9) . ?
C5 F4 1.291(9) . ?
C5 F5A 1.357(9) . ?
O3 C7 1.267(3) . ?
C6 F7 1.300(4) . ?
C6 F9 1.306(4) . ?
C6 F8 1.314(3) . ?
C6 C7 1.520(4) . ?
C7 C8 1.367(4) . ?
C8 C9 1.409(3) . ?
C9 O4 1.226(3) . ?
C9 C10 1.535(4) . ?
C10 F11A 1.227(10) . ?
C10 F10 1.237(9) . ?
C10 F12A 1.274(11) . ?
C10 F11 1.288(12) . ?
C10 F12 1.306(12) . ?
C10 F10A 1.304(12) . ?
F12A Cu2 3.108(14) 2_665 ?
Cu2 O5 1.9230(18) . ?
Cu2 O7 1.9235(18) . ?
Cu2 O8 1.9309(17) . ?
Cu2 O6 1.9307(18) . ?
Cu2 O1R 2.3075(19) . ?
Cu2 C12 2.830(3) . ?
O5 C12 1.251(3) . ?
C11 F13A 1.181(11) . ?
C11 F15A 1.235(12) . ?
C11 F14 1.302(8) . ?
C11 F15 1.310(13) . ?
C11 F14A 1.365(10) . ?
C11 F13 1.384(12) . ?
C11 C12 1.544(4) . ?
C12 C13 1.365(3) . ?
C13 C14 1.386(3) . ?
C14 O6 1.253(3) . ?
C14 C15 1.533(4) . ?
C15 F16A 1.236(12) . ?
C15 F17 1.248(10) . ?
C15 F18A 1.271(19) . ?
C15 F17A 1.315(10) . ?
C15 F16 1.325(10) . ?
C15 F18 1.330(19) . ?
O7 C17 1.254(3) . ?
C16 F19A 1.128(18) . ?
C16 F20 1.288(13) . ?
C16 F19 1.298(10) . ?
C16 F21 1.314(16) . ?
C16 F21A 1.379(11) . ?
C16 F20A 1.468(19) . ?
C16 C17 1.515(4) . ?
F19A F20A 0.62(2) . ?
C17 C18 1.380(3) . ?
C18 C19 1.374(3) . ?
C19 O8 1.251(3) . ?
C19 C20 1.535(4) . ?
C20 F23A 1.211(11) . ?
C20 F24 1.214(10) . ?
C20 F22 1.258(11) . ?
C20 F22A 1.299(11) . ?
C20 F23 1.372(14) . ?
C20 F24A 1.386(13) . ?
O1R N2R 1.287(2) . ?
N2R C11R 1.345(3) . ?
N2R C3R 1.499(3) . ?
C3R C5R 1.508(3) . ?
C3R C4R 1.537(4) . ?
C3R C6R 1.546(3) . ?
C6R N9R 1.506(3) . ?
C6R C8R 1.509(3) . ?
C6R C7R 1.527(4) . ?
N9R O10R 1.273(2) . ?
N9R C11R 1.356(3) . ?
C11R C12R 1.460(3) . ?
C12R C13R 1.391(3) . ?
C12R C17R 1.410(3) . ?
C13R N14R 1.334(3) . ?
N14R C15R 1.347(3) . ?
C15R C16R 1.369(3) . ?
C16R C17R 1.380(3) . ?
C17R C18R 1.515(3) . ?
C18R C23R 1.508(4) . ?
C18R C19R 1.520(4) . ?
C19R C20R 1.547(4) . ?
C20R C21R 1.464(5) . ?
C21R C22R 1.476(5) . ?
C22R C23R 1.519(4) . ?
