#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:39:12 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301072 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/37/7063758.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_7063758
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            'C25 H24 Cu F12 N3 O6'
_chemical_formula_weight         754.01
_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_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-12-05 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                97.260(4)
_cell_angle_beta                 108.948(5)
_cell_angle_gamma                113.736(4)
_cell_formula_units_Z            4
_cell_length_a                   12.9249(11)
_cell_length_b                   15.5532(13)
_cell_length_c                   19.6020(17)
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      2.62
_cell_volume                     3257.8(5)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.949
_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  0.0392
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59299
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.782
_diffrn_reflns_theta_min         1.595
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red_to_green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         16114
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0756P)²+0.2118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9014
_reflns_number_total             16114
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00967g2.cif
_cod_data_source_block           952
_cod_depositor_comments
'Adding full bibliography for 7063753--7063771.cif.'
_cod_database_code               7063758
_shelx_shelxl_version_number     2019/3
_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 0.54638(3) 0.54700(2) 0.34484(2) 0.05783(12) Uani 1 1 d . . . . .
O1 O 0.4850(2) 0.43855(15) 0.25571(12) 0.0753(6) Uani 1 1 d . . . . .
C1 C 0.3530(7) 0.3006(4) 0.1500(4) 0.134(2) Uani 1 1 d . . . . .
F1 F 0.4283(12) 0.3071(14) 0.1350(10) 0.199(9) Uani 0.5 1 d . . P A 1
F2 F 0.2924(19) 0.3384(12) 0.0887(4) 0.233(5) Uani 0.5 1 d . . P A 1
F3 F 0.272(2) 0.2168(12) 0.1340(12) 0.218(10) Uani 0.5 1 d . . P A 1
F1A F 0.2440(11) 0.2353(11) 0.1124(8) 0.148(6) Uani 0.5 1 d . . P A 2
F2A F 0.4190(10) 0.2428(6) 0.1859(5) 0.155(3) Uani 0.5 1 d . . P A 2
F3A F 0.4262(19) 0.3413(10) 0.1205(9) 0.173(8) Uani 0.5 1 d . . P A 2
C2 C 0.3760(3) 0.3707(2) 0.22248(19) 0.0778(9) Uani 1 1 d . . . . .
C3 C 0.2797(3) 0.3530(2) 0.2432(2) 0.0884(10) Uani 1 1 d . . . . .
H3A H 0.202211 0.299819 0.212530 0.106 Uiso 1 1 calc R U . . .
C4 C 0.2937(3) 0.4111(2) 0.30761(19) 0.0712(8) Uani 1 1 d . . . . .
C5 C 0.1821(4) 0.3809(4) 0.3287(3) 0.0960(11) Uani 1 1 d . . . . .
F4 F 0.2166(13) 0.3974(11) 0.4006(7) 0.123(5) Uani 0.5 1 d . . P B 1
F5 F 0.1109(15) 0.2809(6) 0.3054(11) 0.172(4) Uani 0.5 1 d . . P B 1
F6 F 0.1175(15) 0.4179(18) 0.3054(13) 0.188(7) Uani 0.5 1 d . . P B 1
F4A F 0.0765(6) 0.3338(11) 0.2722(5) 0.128(3) Uani 0.5 1 d . . P B 2
F5A F 0.1763(11) 0.4627(7) 0.3575(9) 0.151(6) Uani 0.5 1 d . . P B 2
F6A F 0.1920(13) 0.3412(18) 0.3794(11) 0.178(8) Uani 0.5 1 d . . P B 2
O2 O 0.38793(18) 0.48745(15) 0.35377(12) 0.0714(5) Uani 1 1 d . . . . .
O3 O 0.70439(16) 0.60362(13) 0.33446(11) 0.0609(5) Uani 1 1 d . . . . .
C6 C 0.8702(4) 0.6083(4) 0.3100(3) 0.0854(10) Uani 1 1 d . . . . .
F7 F 0.8305(19) 0.5608(18) 0.2486(12) 0.139(7) Uani 0.5 1 d . . P C 1
F8 F 0.9037(8) 0.7127(9) 0.3142(7) 0.084(2) Uani 0.5 1 d . . P C 1
F9 F 0.9811(7) 0.6202(7) 0.3497(6) 0.092(2) Uani 0.5 1 d . . P C 1
F7A F 0.8995(12) 0.6844(10) 0.3056(9) 0.144(6) Uani 0.5 1 d . . P C 2
F8A F 0.9662(11) 0.5913(11) 0.3337(8) 0.181(6) Uani 0.5 1 d . . P C 2
F9A F 0.809(2) 0.5563(15) 0.2308(12) 0.114(4) Uani 0.5 1 d . . P C 2
C7 C 0.7813(2) 0.5712(2) 0.34767(16) 0.0616(7) Uani 1 1 d . . . . .
C8 C 0.7929(3) 0.5071(3) 0.3873(2) 0.0832(10) Uani 1 1 d . . . . .
H8A H 0.858186 0.493244 0.392587 0.100 Uiso 1 1 calc R U . . .
C9 C 0.7131(3) 0.4607(2) 0.4207(2) 0.0769(9) Uani 1 1 d . . . . .
C10 C 0.7408(7) 0.3882(5) 0.4598(4) 0.130(2) Uani 1 1 d . . . . .
F10 F 0.6728(16) 0.3470(16) 0.4906(14) 0.169(10) Uani 0.5 1 d . . P D 1
F11 F 0.8624(10) 0.4439(9) 0.5220(6) 0.169(4) Uani 0.5 1 d . . P D 1
F12 F 0.750(3) 0.3262(14) 0.4159(11) 0.220(9) Uani 0.5 1 d . . P D 1
F10A F 0.8358(12) 0.3846(11) 0.4668(11) 0.171(6) Uani 0.5 1 d . . P D 2
F11A F 0.6478(13) 0.2928(9) 0.4049(11) 0.193(6) Uani 0.5 1 d . . P D 2
F12A F 0.709(2) 0.3839(18) 0.5139(13) 0.190(9) Uani 0.5 1 d . . P D 2
O4 O 0.6237(2) 0.46932(16) 0.42148(13) 0.0790(6) Uani 1 1 d . . . . .
O1R O 0.58915(19) 0.89366(16) 0.33536(12) 0.0863(7) Uani 1 1 d . . . . .
N2R N 0.6938(2) 0.95348(17) 0.39011(14) 0.0655(6) Uani 1 1 d . . . . .
C3R C 0.7780(3) 1.0500(2) 0.38546(19) 0.0726(8) Uani 1 1 d . . . . .
C4R C 0.7013(4) 1.0988(3) 0.3489(2) 0.1046(12) Uani 1 1 d . . . . .
H4RA H 0.755386 1.160889 0.345901 0.157 Uiso 1 1 calc R U . . .
H4RB H 0.641347 1.056925 0.299032 0.157 Uiso 1 1 calc R U . . .
H4RC H 0.659279 1.109204 0.378915 0.157 Uiso 1 1 calc R U . . .
C5R C 0.8384(3) 1.0274(3) 0.3360(2) 0.0919(10) Uani 1 1 d . . . . .
H5RA H 0.893768 1.087526 0.331307 0.138 Uiso 1 1 calc R U . . .
H5RB H 0.884252 0.995192 0.358571 0.138 Uiso 1 1 calc R U . . .
H5RC H 0.775484 0.985087 0.286923 0.138 Uiso 1 1 calc R U . . .
C6R C 0.8685(3) 1.1029(2) 0.46937(19) 0.0737(8) Uani 1 1 d . . . . .
C7R C 0.8236(4) 1.1586(3) 0.5139(2) 0.0988(12) Uani 1 1 d . . . . .
H7RA H 0.737811 1.117293 0.502494 0.148 Uiso 1 1 calc R U . . .
H7RB H 0.872233 1.175831 0.567105 0.148 Uiso 1 1 calc R U . . .
H7RC H 0.832927 1.217356 0.499850 0.148 Uiso 1 1 calc R U . . .
C8R C 1.0034(3) 1.1662(2) 0.4863(2) 0.0988(12) Uani 1 1 d . . . . .
H8RA H 1.012341 1.221850 0.467653 0.148 Uiso 1 1 calc R U . . .
H8RB H 1.051866 1.188671 0.539854 0.148 Uiso 1 1 calc R U . . .
H8RC H 1.031762 1.128426 0.462037 0.148 Uiso 1 1 calc R U . . .
N9R N 0.8540(2) 1.01518(17) 0.49861(14) 0.0677(6) Uani 1 1 d . . . . .
O10R O 0.9309(2) 1.02301(15) 0.56244(12) 0.0841(6) Uani 1 1 d . . . . .
C11R C 0.7455(2) 0.93560(19) 0.45437(15) 0.0582(7) Uani 1 1 d . . . . .
C12R C 0.6905(2) 0.84241(19) 0.47083(14) 0.0536(6) Uani 1 1 d . . . . .
C13R C 0.6565(2) 0.75716(19) 0.41813(14) 0.0528(6) Uani 1 1 d . . . . .
H13A H 0.672069 0.762268 0.375330 0.063 Uiso 1 1 calc R U . . .
N14R N 0.60203(19) 0.66749(15) 0.42576(12) 0.0529(5) Uani 1 1 d . . . . .
C15R C 0.5824(3) 0.6627(2) 0.48826(16) 0.0667(8) Uani 1 1 d . . . . .
H15A H 0.545704 0.601125 0.494963 0.080 Uiso 1 1 calc R U . . .
C16R C 0.6134(3) 0.7434(2) 0.54271(17) 0.0740(8) Uani 1 1 d . . . . .
H16A H 0.598392 0.735784 0.585439 0.089 Uiso 1 1 calc R U . . .
C17R C 0.6668(3) 0.8364(2) 0.53518(15) 0.0646(7) Uani 1 1 d . . . . .
C18R C 0.6888(4) 0.9241(3) 0.59177(18) 0.0857(10) Uani 1 1 d . U . . .
H18A H 0.743436 0.982371 0.582596 0.103 Uiso 1 1 calc R U . . .
C19R C 0.7550(8) 0.9312(5) 0.6716(2) 0.222(4) Uani 1 1 d . . . . .
H19A H 0.830161 0.928030 0.678001 0.333 Uiso 1 1 calc R U . . .
H19B H 0.774894 0.992444 0.704018 0.333 Uiso 1 1 calc R U . . .
H19C H 0.702885 0.877664 0.684423 0.333 Uiso 1 1 calc R U . . .
C20R C 0.5708(5) 0.9283(4) 0.5762(4) 0.177(3) Uani 1 1 d . . . . .
H20A H 0.532629 0.923410 0.523928 0.266 Uiso 1 1 calc R U . . .
H20B H 0.515794 0.874761 0.587555 0.266 Uiso 1 1 calc R U . . .
H20C H 0.587803 0.989540 0.607151 0.266 Uiso 1 1 calc R U . . .
Cu2 Cu -0.10431(3) 0.29834(3) 0.03701(2) 0.06624(13) Uani 1 1 d . . . . .
O5 O -0.19998(19) 0.27573(18) 0.09759(13) 0.0872(7) Uani 1 1 d . . . . .
C11 C -0.3274(7) 0.2169(6) 0.1623(4) 0.134(2) Uani 1 1 d . U . . .
F13 F -0.3732(10) 0.0973(10) 0.1649(8) 0.230(6) Uani 0.5 1 d . . P E 1
F14 F -0.2583(17) 0.2688(15) 0.2262(10) 0.248(6) Uani 0.5 1 d . . P E 1
F15 F -0.4211(6) 0.2080(6) 0.1132(4) 0.119(2) Uani 0.5 1 d . U P E 1
F13A F -0.2964(13) 0.3121(7) 0.1949(9) 0.199(5) Uani 0.5 1 d . . P E 2
F14A F -0.4302(11) 0.1486(10) 0.0833(8) 0.254(6) Uani 0.5 1 d . U P E 2
F15A F -0.3536(8) 0.1655(6) 0.2023(4) 0.119(2) Uani 0.5 1 d . . P E 2
C12 C -0.2292(3) 0.2092(3) 0.1280(2) 0.1016(12) Uani 1 1 d . U . . .
C13 C -0.1885(4) 0.1420(4) 0.1380(3) 0.1262(18) Uani 1 1 d . . . . .
H13B H -0.226700 0.092922 0.157469 0.151 Uiso 1 1 calc R U . . .
C14 C -0.0899(4) 0.1429(3) 0.1200(2) 0.1060(13) Uani 1 1 d . U . . .
C15 C -0.0459(8) 0.0624(4) 0.1289(5) 0.180(4) Uani 1 1 d . U . . .
F16 F -0.0646(10) 0.0117(5) 0.0726(4) 0.316(4) Uani 1 1 d . . . . .
F17 F 0.0473(5) 0.0888(4) 0.1781(5) 0.327(4) Uani 1 1 d . . . . .
F18 F -0.1230(7) -0.0023(4) 0.1532(5) 0.303(3) Uani 1 1 d . . . . .
O6 O -0.0248(2) 0.20425(18) 0.09669(14) 0.0923(7) Uani 1 1 d . . . . .
O7 O -0.22891(19) 0.17028(17) -0.03801(14) 0.0837(6) Uani 1 1 d . . . . .
C16 C -0.3087(6) 0.0140(4) -0.1205(5) 0.1319(19) Uani 1 1 d . U . . .
F19 F -0.4011(8) 0.0153(10) -0.1722(6) 0.150(4) Uani 0.5 1 d . . P F 1
F20 F -0.2684(11) -0.0407(8) -0.1542(9) 0.190(6) Uani 0.5 1 d . . P F 1
F21 F -0.3481(12) -0.0248(9) -0.0791(10) 0.180(6) Uani 0.5 1 d . . P F 1
F19A F -0.3070(12) -0.0392(9) -0.0687(8) 0.147(4) Uani 0.5 1 d . U P F 2
F20A F -0.4206(12) 0.0111(10) -0.1298(16) 0.309(12) Uani 0.5 1 d . U P F 2
F21A F -0.317(2) -0.0309(10) -0.1731(8) 0.294(15) Uani 0.5 1 d . . P F 2
C17 C -0.2034(4) 0.1193(2) -0.0789(2) 0.0879(11) Uani 1 1 d . U . . .
C18 C -0.0982(3) 0.1490(3) -0.0926(2) 0.0887(10) Uani 1 1 d . U . . .
H18B H -0.087253 0.103000 -0.120493 0.106 Uiso 1 1 calc R U . . .
C19 C -0.0099(3) 0.2456(2) -0.06552(19) 0.0745(8) Uani 1 1 d . . . . .
C20 C 0.0947(5) 0.2770(4) -0.0924(3) 0.1027(12) Uani 1 1 d . . . . .
F22 F 0.0656(12) 0.3024(18) -0.1510(10) 0.167(5) Uani 0.5 1 d . . P G 1
F23 F 0.1994(8) 0.3491(13) -0.0388(8) 0.146(4) Uani 0.5 1 d . . P G 1
F24 F 0.1296(18) 0.2117(10) -0.1005(17) 0.189(10) Uani 0.5 1 d . . P G 1
F22A F 0.1733(15) 0.253(2) -0.0630(13) 0.193(9) Uani 0.5 1 d . . P G 2
F23A F 0.0535(14) 0.2238(18) -0.1627(8) 0.219(8) Uani 0.5 1 d . . P G 2
F24A F 0.149(2) 0.3656(10) -0.0853(19) 0.200(8) Uani 0.5 1 d . . P G 2
O8 O -0.00708(18) 0.31485(15) -0.02329(12) 0.0739(5) Uani 1 1 d . . . . .
O1S O 0.23437(17) 0.62464(15) 0.02133(11) 0.0701(5) Uani 1 1 d . . . . .
N2S N 0.33126(19) 0.64144(15) 0.07825(12) 0.0538(5) Uani 1 1 d . . . . .
C3S C 0.4608(2) 0.6947(2) 0.08301(17) 0.0669(8) Uani 1 1 d . . . . .
C4S C 0.4624(4) 0.6618(4) 0.0084(2) 0.1196(16) Uani 1 1 d . . . . .
H4SA H 0.545376 0.696039 0.011841 0.179 Uiso 1 1 calc R U . . .
H4SB H 0.434935 0.592275 -0.004869 0.179 Uiso 1 1 calc R U . . .
H4SC H 0.408093 0.675841 -0.029595 0.179 Uiso 1 1 calc R U . . .
C5S C 0.4940(3) 0.8048(3) 0.1036(3) 0.1056(13) Uani 1 1 d . . . . .
H5SA H 0.492203 0.823885 0.151593 0.158 Uiso 1 1 calc R U . . .
H5SB H 0.575541 0.843949 0.106474 0.158 Uiso 1 1 calc R U . . .
H5SC H 0.434724 0.814835 0.065566 0.158 Uiso 1 1 calc R U . . .
C6S C 0.5341(2) 0.6694(2) 0.15004(15) 0.0593(7) Uani 1 1 d . . . . .
C7S C 0.5447(3) 0.5769(3) 0.1261(2) 0.0860(10) Uani 1 1 d . . . . .
H7SA H 0.464811 0.525093 0.090627 0.129 Uiso 1 1 calc R U . . .
H7SB H 0.602272 0.590733 0.102859 0.129 Uiso 1 1 calc R U . . .
H7SC H 0.573830 0.556888 0.169655 0.129 Uiso 1 1 calc R U . . .
C8S C 0.6587(3) 0.7508(3) 0.2054(2) 0.0861(10) Uani 1 1 d . . . . .
H8SA H 0.714335 0.768968 0.180974 0.129 Uiso 1 1 calc R U . . .
H8SB H 0.650174 0.806738 0.223812 0.129 Uiso 1 1 calc R U . . .
H8SC H 0.691342 0.728868 0.247011 0.129 Uiso 1 1 calc R U . . .
N9S N 0.44678(18) 0.64098(15) 0.18843(12) 0.0512(5) Uani 1 1 d . . . . .
O10S O 0.47840(17) 0.63122(14) 0.25479(10) 0.0637(5) Uani 1 1 d . . . . .
C11S C 0.3313(2) 0.62004(17) 0.14249(13) 0.0478(6) Uani 1 1 d . . . . .
C12S C 0.2194(2) 0.57429(18) 0.15568(14) 0.0492(6) Uani 1 1 d . . . . .
C13S C 0.1272(2) 0.48425(19) 0.10439(14) 0.0525(6) Uani 1 1 d . . . . .
H13C H 0.142163 0.457204 0.065877 0.063 Uiso 1 1 calc R U . . .
N14S N 0.01751(19) 0.43395(17) 0.10722(12) 0.0586(5) Uani 1 1 d . . . . .
C15S C -0.0019(3) 0.4770(3) 0.16185(19) 0.0788(9) Uani 1 1 d . . . . .
H15B H -0.078139 0.445098 0.164423 0.095 Uiso 1 1 calc R U . . .
C16S C 0.0855(3) 0.5658(3) 0.21411(19) 0.0812(9) Uani 1 1 d . . . . .
H16B H 0.066436 0.591917 0.250831 0.097 Uiso 1 1 calc R U . . .
C17S C 0.2017(2) 0.6186(2) 0.21439(15) 0.0581(6) Uani 1 1 d D . . . .
C18S C 0.2976(3) 0.7161(2) 0.27098(15) 0.0642(7) Uani 1 1 d D . . . .
H18C H 0.376594 0.729842 0.267897 0.077 Uiso 1 1 calc R U . . .
C19S C 0.2683(5) 0.7960(3) 0.2507(3) 0.161(2) Uani 1 1 d . . . . .
H19D H 0.330605 0.858020 0.287517 0.242 Uiso 1 1 calc R U . . .
H19E H 0.267052 0.798325 0.201756 0.242 Uiso 1 1 calc R U . . .
H19F H 0.188587 0.782639 0.249869 0.242 Uiso 1 1 calc R U . . .
C20S C 0.3155(4) 0.7153(3) 0.3513(2) 0.1144(14) Uani 1 1 d . . . . .
H20D H 0.377607 0.779155 0.385634 0.172 Uiso 1 1 calc R U . . .
H20E H 0.238553 0.698918 0.355920 0.172 Uiso 1 1 calc R U . . .
H20F H 0.341630 0.667322 0.363257 0.172 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
O1 Cu1 O2 91.35(9) . . ?
O1 Cu1 O3 87.37(8) . . ?
O2 Cu1 O3 178.62(8) . . ?
O1 Cu1 N14R 171.99(9) . . ?
O2 Cu1 N14R 89.41(8) . . ?
O3 Cu1 N14R 91.93(8) . . ?
O1 Cu1 O4 91.02(9) . . ?
O2 Cu1 O4 91.86(8) . . ?
O3 Cu1 O4 87.66(7) . . ?
N14R Cu1 O4 96.92(8) . . ?
C2 O1 Cu1 125.2(2) . . ?
F1 C1 F3 115.0(14) . . ?
F1A C1 F3A 123.1(11) . . ?
F1 C1 F2 97.2(14) . . ?
F3 C1 F2 102.2(13) . . ?
F1 C1 C2 121.1(9) . . ?
F3 C1 C2 114.3(10) . . ?
F1A C1 C2 115.7(7) . . ?
F3A C1 C2 112.8(7) . . ?
F2 C1 C2 102.0(6) . . ?
F1A C1 F2A 103.1(10) . . ?
F3A C1 F2A 96.5(11) . . ?
C2 C1 F2A 99.3(5) . . ?
O1 C2 C3 127.9(3) . . ?
O1 C2 C1 113.3(4) . . ?
C3 C2 C1 118.8(4) . . ?
C2 C3 C4 122.1(3) . . ?
O2 C4 C3 128.3(3) . . ?
O2 C4 C5 113.6(3) . . ?
C3 C4 C5 118.1(3) . . ?
F6A C5 F4A 113.7(8) . . ?
F6 C5 F4 109.8(12) . . ?
F6A C5 F5A 104.9(11) . . ?
F4A C5 F5A 100.7(7) . . ?
F6 C5 F5 109.4(9) . . ?
F4 C5 F5 99.8(8) . . ?
F6 C5 C4 114.4(6) . . ?
F6A C5 C4 112.3(8) . . ?
F4A C5 C4 114.3(5) . . ?
F4 C5 C4 111.4(7) . . ?
F5A C5 C4 109.8(5) . . ?
F5 C5 C4 111.0(5) . . ?
C4 O2 Cu1 124.67(19) . . ?
C7 O3 Cu1 125.89(18) . . ?
F7 C6 F9 111.5(12) . . ?
F7A C6 F8A 111.1(10) . . ?
F7A C6 F9A 98.3(13) . . ?
F8A C6 F9A 103.3(10) . . ?
F7 C6 F8 111.2(14) . . ?
F9 C6 F8 98.6(6) . . ?
F7A C6 C7 117.6(8) . . ?
F7 C6 C7 112.8(11) . . ?
F9 C6 C7 112.8(6) . . ?
F8A C6 C7 114.3(7) . . ?
F9A C6 C7 110.0(9) . . ?
F8 C6 C7 109.1(6) . . ?
O3 C7 C8 130.0(3) . . ?
O3 C7 C6 112.6(3) . . ?
C8 C7 C6 117.3(3) . . ?
C7 C8 C9 124.5(3) . . ?
O4 C9 C8 128.5(3) . . ?
O4 C9 C10 116.0(4) . . ?
C8 C9 C10 115.5(4) . . ?
F10A C10 F12A 118.7(14) . . ?
F10 C10 F12 111.5(16) . . ?
F10 C10 F11 103.4(12) . . ?
F12 C10 F11 105.6(13) . . ?
F10A C10 F11A 100.9(10) . . ?
F12A C10 F11A 101.5(12) . . ?
F10A C10 C9 118.0(6) . . ?
F10 C10 C9 116.9(11) . . ?
F12A C10 C9 111.2(11) . . ?
F12 C10 C9 110.9(8) . . ?
F11 C10 C9 107.4(7) . . ?
F11A C10 C9 102.9(8) . . ?
C9 O4 Cu1 119.7(2) . . ?
O1R N2R C11R 125.7(2) . . ?
O1R N2R C3R 122.0(2) . . ?
C11R N2R C3R 112.1(2) . . ?
N2R C3R C5R 106.3(2) . . ?
N2R C3R C4R 109.4(3) . . ?
C5R C3R C4R 110.0(3) . . ?
N2R C3R C6R 101.0(2) . . ?
C5R C3R C6R 113.6(3) . . ?
C4R C3R C6R 115.7(3) . . ?
C8R C6R N9R 109.7(2) . . ?
C8R C6R C3R 117.0(3) . . ?
N9R C6R C3R 100.2(2) . . ?
C8R C6R C7R 110.7(3) . . ?
N9R C6R C7R 104.3(3) . . ?
C3R C6R C7R 113.7(3) . . ?
O10R N9R C11R 126.2(2) . . ?
O10R N9R C6R 121.9(2) . . ?
C11R N9R C6R 111.4(2) . . ?
N9R C11R N2R 108.9(2) . . ?
N9R C11R C12R 126.9(2) . . ?
N2R C11R C12R 124.2(2) . . ?
C13R C12R C17R 119.4(2) . . ?
C13R C12R C11R 117.6(2) . . ?
C17R C12R C11R 122.9(2) . . ?
N14R C13R C12R 123.1(2) . . ?
C15R N14R C13R 117.0(2) . . ?
C15R N14R Cu1 121.85(18) . . ?
C13R N14R Cu1 121.07(18) . . ?
N14R C15R C16R 123.2(3) . . ?
C15R C16R C17R 120.7(3) . . ?
C16R C17R C12R 116.4(3) . . ?
C16R C17R C18R 120.3(3) . . ?
C12R C17R C18R 123.2(3) . . ?
C19R C18R C20R 113.5(5) . . ?
C19R C18R C17R 114.0(3) . . ?
C20R C18R C17R 110.1(3) . . ?
O5 Cu2 O8 176.93(10) . . ?
O5 Cu2 O7 90.15(10) . . ?
O8 Cu2 O7 88.38(10) . . ?
O5 Cu2 N14S 91.34(10) . . ?
O8 Cu2 N14S 90.34(8) . . ?
O7 Cu2 N14S 175.29(9) . . ?
O5 Cu2 O6 84.98(9) . . ?
O8 Cu2 O6 92.18(9) . . ?
O7 Cu2 O6 83.23(9) . . ?
N14S Cu2 O6 101.35(9) . . ?
C12 O5 Cu2 129.3(3) . . ?
F14 C11 F15 136.4(12) . . ?
F15A C11 F13A 111.2(8) . . ?
F15A C11 F14A 101.3(8) . . ?
F13A C11 F14A 127.0(11) . . ?
F14 C11 C12 101.8(8) . . ?
F15A C11 C12 117.2(7) . . ?
F15 C11 C12 112.0(6) . . ?
F13A C11 C12 112.8(5) . . ?
F14A C11 C12 85.6(6) . . ?
F14 C11 F13 106.5(11) . . ?
F15 C11 F13 101.1(7) . . ?
C12 C11 F13 88.9(6) . . ?
O5 C12 C13 130.0(4) . . ?
O5 C12 C11 108.4(4) . . ?
C13 C12 C11 121.5(4) . . ?
C12 C13 C14 123.0(4) . . ?
O6 C14 C13 127.7(4) . . ?
O6 C14 C15 109.4(5) . . ?
C13 C14 C15 122.9(5) . . ?
F17 C15 F16 116.8(12) . . ?
F17 C15 F18 100.4(7) . . ?
F16 C15 F18 101.6(7) . . ?
F17 C15 C14 114.6(6) . . ?
F16 C15 C14 115.0(6) . . ?
F18 C15 C14 105.4(8) . . ?
C14 O6 Cu2 118.0(2) . . ?
C17 O7 Cu2 123.3(2) . . ?
F21 C16 F19 106.6(10) . . ?
F21 C16 F20 109.5(12) . . ?
F19 C16 F20 108.9(11) . . ?
F21A C16 F20A 111.1(16) . . ?
F21A C16 F19A 107.8(14) . . ?
F20A C16 F19A 95.8(15) . . ?
F21A C16 C17 121.9(12) . . ?
F21 C16 C17 111.8(9) . . ?
F19 C16 C17 109.6(7) . . ?
F20 C16 C17 110.2(7) . . ?
F20A C16 C17 109.4(7) . . ?
F19A C16 C17 107.4(7) . . ?
O7 C17 C18 127.9(3) . . ?
O7 C17 C16 113.5(5) . . ?
C18 C17 C16 118.4(5) . . ?
C19 C18 C17 120.5(3) . . ?
O8 C19 C18 127.4(3) . . ?
O8 C19 C20 114.4(3) . . ?
C18 C19 C20 118.1(4) . . ?
F22A C20 F24A 107.8(12) . . ?
F22 C20 F24 112.1(11) . . ?
F22A C20 F23A 97.7(11) . . ?
F24A C20 F23A 111.0(12) . . ?
F22 C20 F23 110.3(9) . . ?
F24 C20 F23 99.3(10) . . ?
F22A C20 C19 113.7(8) . . ?
F24A C20 C19 115.0(6) . . ?
F22 C20 C19 110.9(6) . . ?
F24 C20 C19 112.6(9) . . ?
F23A C20 C19 110.2(7) . . ?
F23 C20 C19 111.1(6) . . ?
C19 O8 Cu2 124.7(2) . . ?
O1S N2S C11S 124.8(2) . . ?
O1S N2S C3S 123.4(2) . . ?
C11S N2S C3S 111.7(2) . . ?
C4S C3S N2S 109.9(3) . . ?
C4S C3S C6S 116.9(3) . . ?
N2S C3S C6S 101.3(2) . . ?
C4S C3S C5S 111.3(3) . . ?
N2S C3S C5S 104.5(2) . . ?
C6S C3S C5S 111.8(3) . . ?
C8S C6S N9S 109.5(2) . . ?
C8S C6S C7S 109.8(3) . . ?
N9S C6S C7S 105.0(2) . . ?
C8S C6S C3S 116.9(3) . . ?
N9S C6S C3S 100.99(19) . . ?
C7S C6S C3S 113.6(2) . . ?
O10S N9S C11S 124.9(2) . . ?
O10S N9S C6S 123.11(19) . . ?
C11S N9S C6S 111.8(2) . . ?
N2S C11S N9S 109.5(2) . . ?
N2S C11S C12S 123.6(2) . . ?
N9S C11S C12S 126.8(2) . . ?
C13S C12S C17S 120.7(2) . . ?
C13S C12S C11S 116.1(2) . . ?
C17S C12S C11S 123.2(2) . . ?
N14S C13S C12S 123.5(2) . . ?
C15S N14S C13S 116.3(2) . . ?
C15S N14S Cu2 122.62(19) . . ?
C13S N14S Cu2 120.97(18) . . ?
N14S C15S C16S 122.9(3) . . ?
C15S C16S C17S 122.4(3) . . ?
C16S C17S C12S 114.1(3) . . ?
C16S C17S C18S 122.8(3) . . ?
C12S C17S C18S 123.0(2) . . ?
C17S C18S C19S 110.5(3) . . ?
C17S C18S C20S 112.3(3) . . ?
C19S C18S C20S 112.5(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 O1 1.951(2) . ?
Cu1 O2 1.9568(19) . ?
Cu1 O3 1.9634(17) . ?
Cu1 N14R 1.992(2) . ?
Cu1 O4 2.274(2) . ?
O1 C2 1.248(4) . ?
C1 F1 1.076(12) . ?
C1 F3 1.215(17) . ?
C1 F1A 1.243(13) . ?
C1 F3A 1.262(14) . ?
C1 F2 1.530(11) . ?
C1 C2 1.539(6) . ?
C1 F2A 1.554(12) . ?
C2 C3 1.368(4) . ?
C3 C4 1.369(4) . ?
C4 O2 1.250(3) . ?
C4 C5 1.538(5) . ?
C5 F6 1.200(10) . ?
C5 F6A 1.234(14) . ?
C5 F4A 1.278(8) . ?
C5 F4 1.288(13) . ?
C5 F5A 1.366(11) . ?
C5 F5 1.367(9) . ?
O3 C7 1.257(3) . ?
C6 F7A 1.112(13) . ?
C6 F7 1.15(2) . ?
C6 F9 1.312(10) . ?
C6 F8A 1.322(13) . ?
C6 F9A 1.43(2) . ?
C6 F8 1.486(13) . ?
C6 C7 1.525(4) . ?
C7 C8 1.363(4) . ?
C8 C9 1.404(4) . ?
C9 O4 1.220(4) . ?
C9 C10 1.535(5) . ?
C10 F10A 1.216(11) . ?
C10 F10 1.238(18) . ?
C10 F12A 1.26(2) . ?
C10 F12 1.276(14) . ?
C10 F11 1.449(13) . ?
C10 F11A 1.458(17) . ?
O1R N2R 1.280(3) . ?
N2R C11R 1.343(3) . ?
N2R C3R 1.494(4) . ?
C3R C5R 1.517(5) . ?
C3R C4R 1.534(4) . ?
C3R C6R 1.544(4) . ?
C6R C8R 1.509(5) . ?
C6R N9R 1.512(4) . ?
C6R C7R 1.547(5) . ?
N9R O10R 1.274(3) . ?
N9R C11R 1.339(3) . ?
C11R C12R 1.466(4) . ?
C12R C13R 1.381(3) . ?
C12R C17R 1.397(4) . ?
C13R N14R 1.339(3) . ?
N14R C15R 1.335(3) . ?
C15R C16R 1.362(4) . ?
C16R C17R 1.381(4) . ?
C17R C18R 1.507(4) . ?
C18R C19R 1.485(6) . ?
C18R C20R 1.486(5) . ?
Cu2 O5 1.942(2) . ?
Cu2 O8 1.955(2) . ?
Cu2 O7 1.965(2) . ?
Cu2 N14S 2.002(2) . ?
Cu2 O6 2.330(2) . ?
O5 C12 1.247(4) . ?
C11 F14 1.206(18) . ?
C11 F15A 1.217(9) . ?
C11 F15 1.218(8) . ?
C11 F13A 1.371(13) . ?
C11 F14A 1.550(14) . ?
C11 C12 1.655(8) . ?
C11 F13 1.724(14) . ?
C12 C13 1.355(6) . ?
C13 C14 1.423(6) . ?
C14 O6 1.241(5) . ?
C14 C15 1.577(8) . ?
C15 F17 1.138(7) . ?
C15 F16 1.162(9) . ?
C15 F18 1.362(9) . ?
O7 C17 1.265(4) . ?
C16 F21A 1.119(17) . ?
C16 F21 1.196(18) . ?
C16 F19 1.302(13) . ?
C16 F20 1.366(13) . ?
C16 F20A 1.381(16) . ?
C16 F19A 1.390(16) . ?
C16 C17 1.532(6) . ?
C17 C18 1.377(5) . ?
C18 C19 1.366(4) . ?
C19 O8 1.252(4) . ?
C19 C20 1.530(5) . ?
C20 F22A 1.221(15) . ?
C20 F24A 1.233(11) . ?
C20 F22 1.254(10) . ?
C20 F24 1.278(13) . ?
C20 F23A 1.322(11) . ?
C20 F23 1.322(11) . ?
O1S N2S 1.279(3) . ?
N2S C11S 1.343(3) . ?
N2S C3S 1.503(3) . ?
C3S C4S 1.497(4) . ?
C3S C6S 1.549(4) . ?
C3S C5S 1.550(5) . ?
C6S C8S 1.500(4) . ?
C6S N9S 1.506(3) . ?
C6S C7S 1.530(4) . ?
N9S O10S 1.279(3) . ?
N9S C11S 1.344(3) . ?
C11S C12S 1.459(3) . ?
C12S C13S 1.384(3) . ?
C12S C17S 1.396(3) . ?
C13S N14S 1.339(3) . ?
N14S C15S 1.336(4) . ?
C15S C16S 1.367(4) . ?
C16S C17S 1.390(4) . ?
C17S C18S 1.495(4) . ?
C18S C19S 1.499(5) . ?
C18S C20S 1.518(4) . ?
