#------------------------------------------------------------------------------
#$Date: 2019-10-28 18:06:28 +0200 (Mon, 28 Oct 2019) $
#$Revision: 220216 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/50/4515092.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_4515092
loop_
_publ_author_name
'Sherstobitova, Tatiana'
'Maryunina, Kseniya'
'Tolstikov, Svyatoslav'
'Letyagin, Gleb'
'Romanenko, Galina'
'Nishihara, Sadafumi'
'Inoue, Katsuya'
_publ_section_title
;
 Ligand Structure Effects on Molecular Assembly and Magnetic Properties of
 Copper(II) Complexes with 3-Pyridyl-Substituted Nitronyl Nitroxide
 Derivatives
;
_journal_issue                   17
_journal_name_full               'ACS Omega'
_journal_page_first              17160
_journal_paper_doi               10.1021/acsomega.9b01575
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C19 H11.5 Cu1.25 F15 N1.5 O6'
_chemical_formula_weight         721.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                101.254(3)
_cell_angle_beta                 103.824(3)
_cell_angle_gamma                112.546(3)
_cell_formula_units_Z            4
_cell_length_a                   13.3237(14)
_cell_length_b                   15.1782(16)
_cell_length_c                   15.7765(16)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.73
_cell_volume                     2711.1(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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.975
_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  0.0427
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.975
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            97630
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_min         2.734
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       prism
_exptl_crystal_F_000             1421
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6231
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         13213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0416
_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)+(0.0428P)²+1.1045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8305
_reflns_number_total             13213
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1916617.cif
_cod_data_source_block           xxx
_cod_original_formula_sum        'C19 H11.50 Cu1.25 F15 N1.50 O6'
_cod_database_code               4515092
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.549
_shelx_estimated_absorpt_t_max   0.935
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 0.39858(3) 0.21711(2) 0.57786(2) 0.04937(9) Uani 1 1 d . . . . .
O1 O 0.37707(17) 0.16896(15) 0.44905(11) 0.0616(5) Uani 1 1 d . . . . .
C1 C 0.3198(4) 0.1446(3) 0.2921(2) 0.0857(11) Uani 1 1 d . . . . .
F1 F 0.2636(19) 0.1674(15) 0.2290(10) 0.104(4) Uani 0.5 1 d . . P A 1
F2 F 0.4226(11) 0.1838(12) 0.2929(7) 0.155(6) Uani 0.5 1 d . . P A 1
F3 F 0.3152(15) 0.0564(14) 0.2693(9) 0.097(3) Uani 0.5 1 d . . P A 1
F1A F 0.237(2) 0.1391(17) 0.2233(12) 0.145(7) Uani 0.5 1 d . . P A 2
F2A F 0.4261(11) 0.2052(8) 0.2961(8) 0.122(5) Uani 0.5 1 d . . P A 2
F3A F 0.2823(18) 0.0430(16) 0.2700(12) 0.167(8) Uani 0.5 1 d . . P A 2
C2 C 0.3072(2) 0.17658(19) 0.38553(17) 0.0548(6) Uani 1 1 d . . . . .
C3 C 0.2239(2) 0.2071(2) 0.38997(19) 0.0597(7) Uani 1 1 d . . . . .
H3A H 0.178417 0.209665 0.336580 0.072 Uiso 1 1 calc R U . . .
C4 C 0.2054(2) 0.2340(2) 0.4710(2) 0.0582(7) Uani 1 1 d . . . . .
C5 C 0.1022(4) 0.2569(4) 0.4693(3) 0.0923(11) Uani 1 1 d . . . . .
F4 F 0.0321(10) 0.2001(12) 0.4997(12) 0.126(4) Uani 0.5 1 d . . P B 1
F5 F 0.0396(13) 0.2464(18) 0.3891(9) 0.164(6) Uani 0.5 1 d . . P B 1
F6 F 0.1400(12) 0.3479(9) 0.5211(14) 0.169(7) Uani 0.5 1 d . . P B 1
F4A F 0.0097(9) 0.1688(10) 0.4392(19) 0.219(10) Uani 0.5 1 d . . P B 2
F5A F 0.0918(15) 0.3057(15) 0.4132(15) 0.166(7) Uani 0.5 1 d . . P B 2
F6A F 0.1078(14) 0.3031(19) 0.5451(7) 0.169(7) Uani 0.5 1 d . . P B 2
O2 O 0.26246(17) 0.24173(16) 0.54915(13) 0.0673(5) Uani 1 1 d . . . . .
O3 O 0.41170(16) 0.25552(13) 0.70529(11) 0.0561(4) Uani 1 1 d . . . . .
C6 C 0.4082(4) 0.3523(3) 0.8372(3) 0.0828(10) Uani 1 1 d . . . . .
F7 F 0.4497(12) 0.4422(7) 0.8923(8) 0.137(4) Uani 0.5 1 d . . P C 1
F8 F 0.3761(15) 0.2692(8) 0.8573(9) 0.145(7) Uani 0.5 1 d . . P C 1
F9 F 0.2950(8) 0.3249(12) 0.8058(9) 0.153(6) Uani 0.5 1 d . . P C 1
F7A F 0.5009(9) 0.4136(9) 0.9139(5) 0.139(4) Uani 0.5 1 d . . P C 2
F8A F 0.4180(15) 0.2937(12) 0.8794(9) 0.153(7) Uani 0.5 1 d . . P C 2
F9A F 0.3371(15) 0.3847(14) 0.8343(10) 0.164(6) Uani 0.5 1 d . . P C 2
C7 C 0.4463(2) 0.3452(2) 0.75334(18) 0.0573(7) Uani 1 1 d . . . . .
C8 C 0.5095(3) 0.4322(2) 0.7399(2) 0.0797(9) Uani 1 1 d . . . . .
H8A H 0.528085 0.492763 0.782727 0.096 Uiso 1 1 calc R U . . .
C9 C 0.5484(3) 0.4358(2) 0.6647(2) 0.0761(9) Uani 1 1 d . . . . .
C10 C 0.6252(7) 0.5408(4) 0.6621(5) 0.128(2) Uani 1 1 d . . . . .
F10 F 0.5504(11) 0.5857(9) 0.6380(16) 0.167(4) Uani 0.5 1 d . . P D 1
F11 F 0.6958(19) 0.5971(10) 0.7366(11) 0.200(10) Uani 0.5 1 d . . P D 1
F12 F 0.6723(15) 0.5372(7) 0.6035(10) 0.144(4) Uani 0.5 1 d . . P D 1
F10A F 0.596(2) 0.5480(12) 0.5823(12) 0.231(11) Uani 0.5 1 d . . P D 2
F11A F 0.646(2) 0.6152(8) 0.7260(14) 0.185(9) Uani 0.5 1 d . . P D 2
F12A F 0.7358(12) 0.5463(12) 0.690(2) 0.315(14) Uani 0.5 1 d . . P D 2
O4 O 0.52754(19) 0.36509(16) 0.59953(15) 0.0783(6) Uani 1 1 d . . . . .
O1S O 0.48694(12) 0.14203(11) 0.60197(9) 0.0393(3) Uani 1 1 d . . . . .
N1S N 0.46604(14) 0.09121(13) 0.65835(11) 0.0349(4) Uani 1 1 d . . . . .
C1S C 0.36901(19) -0.01318(17) 0.62629(15) 0.0426(5) Uani 1 1 d . . . . .
C2S C 0.4136(3) -0.0811(2) 0.57974(18) 0.0631(7) Uani 1 1 d . . . . .
H2S1 H 0.354875 -0.149709 0.557431 0.095 Uiso 1 1 calc R U . . .
H2S2 H 0.431999 -0.061155 0.529084 0.095 Uiso 1 1 calc R U . . .
H2S3 H 0.481780 -0.074943 0.623479 0.095 Uiso 1 1 calc R U . . .
C3S C 0.2620(2) -0.0199(2) 0.55975(18) 0.0658(8) Uani 1 1 d . . . . .
H3S1 H 0.200601 -0.087211 0.539825 0.099 Uiso 1 1 calc R U . . .
H3S2 H 0.238689 0.026364 0.589732 0.099 Uiso 1 1 calc R U . . .
H3S3 H 0.278538 -0.003284 0.507367 0.099 Uiso 1 1 calc R U . . .
C4S C 0.36041(19) -0.02437(18) 0.72030(15) 0.0442(5) Uani 1 1 d . . . . .
C5S C 0.3313(3) -0.1281(2) 0.7279(2) 0.0687(8) Uani 1 1 d . . . . .
H5S1 H 0.253339 -0.173813 0.687893 0.103 Uiso 1 1 calc R U . . .
H5S2 H 0.383750 -0.150674 0.710266 0.103 Uiso 1 1 calc R U . . .
H5S3 H 0.338286 -0.125996 0.790328 0.103 Uiso 1 1 calc R U . . .
C6S C 0.2835(2) 0.0166(2) 0.75270(19) 0.0664(8) Uani 1 1 d . . . . .
H6S1 H 0.203904 -0.027213 0.715321 0.100 Uiso 1 1 calc R U . . .
H6S2 H 0.294062 0.020137 0.815853 0.100 Uiso 1 1 calc R U . . .
H6S3 H 0.303941 0.082661 0.747370 0.100 Uiso 1 1 calc R U . . .
N2S N 0.48209(16) 0.04848(14) 0.78230(12) 0.0423(4) Uani 1 1 d . . . . .
O2S O 0.52666(16) 0.04745(15) 0.86218(11) 0.0655(5) Uani 1 1 d . . . . .
C7S C 0.53443(18) 0.11837(16) 0.74527(14) 0.0360(5) Uani 1 1 d . . . . .
C8S C 0.64513(19) 0.20779(16) 0.79557(14) 0.0390(5) Uani 1 1 d . . . . .
C9S C 0.6598(2) 0.2679(2) 0.88026(16) 0.0551(6) Uani 1 1 d . . . . .
H9S H 0.600438 0.251333 0.904504 0.066 Uiso 1 1 calc R U . . .
C10S C 0.7633(3) 0.3521(2) 0.92772(18) 0.0678(8) Uani 1 1 d . . . . .
H10S H 0.775419 0.394194 0.984491 0.081 Uiso 1 1 calc R U . . .
C11S C 0.8480(2) 0.3727(2) 0.88981(18) 0.0604(7) Uani 1 1 d . . . . .
H11S H 0.917316 0.430921 0.921601 0.072 Uiso 1 1 calc R U . . .
N3S N 0.83761(16) 0.31426(14) 0.80953(13) 0.0480(5) Uani 1 1 d . . . . .
C12S C 0.73620(18) 0.23143(16) 0.76185(14) 0.0385(5) Uani 1 1 d . . . . .
C13S C 0.7282(2) 0.16688(19) 0.67353(17) 0.0533(6) Uani 1 1 d . . . . .
H13A H 0.652575 0.110489 0.645843 0.080 Uiso 1 1 calc R U . . .
H13B H 0.741329 0.205571 0.632364 0.080 Uiso 1 1 calc R U . . .
H13C H 0.785675 0.143088 0.685608 0.080 Uiso 1 1 calc R U . . .
Cu2 Cu 1.00408(3) 0.36784(2) 0.77366(2) 0.05663(10) Uani 1 1 d . . . . .
O5 O 1.09718(16) 0.38318(14) 0.89616(14) 0.0661(5) Uani 1 1 d . . . . .
C11 C 1.1843(4) 0.3431(4) 1.0199(3) 0.0923(11) Uani 1 1 d . . . . .
F13 F 1.1427(13) 0.2643(12) 1.0501(8) 0.130(4) Uani 0.5 1 d . . P E 1
F14 F 1.2919(12) 0.3616(14) 1.0311(10) 0.153(6) Uani 0.5 1 d . . P E 1
F15 F 1.1833(17) 0.4169(10) 1.0748(10) 0.128(5) Uani 0.5 1 d . . P E 1
F13A F 1.1913(17) 0.2778(13) 1.0504(11) 0.193(9) Uani 0.5 1 d . . P E 2
F14A F 1.2879(13) 0.4149(13) 1.0358(11) 0.169(6) Uani 0.5 1 d . . P E 2
F15A F 1.1464(17) 0.3943(13) 1.0687(9) 0.156(7) Uani 0.5 1 d . . P E 2
C12 C 1.1141(2) 0.3138(2) 0.9183(2) 0.0643(7) Uani 1 1 d . . . . .
C13 C 1.0822(3) 0.2191(2) 0.8619(2) 0.0742(8) Uani 1 1 d . . . . .
H13D H 1.093721 0.172413 0.888100 0.089 Uiso 1 1 calc R U . . .
C14 C 1.0337(2) 0.1915(2) 0.7679(2) 0.0636(7) Uani 1 1 d . . . . .
C15 C 1.0142(4) 0.0912(3) 0.7068(3) 0.0924(12) Uani 1 1 d . . . . .
F16 F 1.1028(10) 0.1130(10) 0.6621(7) 0.103(2) Uani 0.5 1 d . . P F 1
F17 F 0.9187(13) 0.0487(9) 0.6375(6) 0.107(4) Uani 0.5 1 d . . P F 1
F18 F 1.0466(11) 0.0397(10) 0.7545(11) 0.116(4) Uani 0.5 1 d . . P F 1
F16A F 1.0697(14) 0.0928(11) 0.6686(11) 0.198(8) Uani 0.5 1 d . . P F 2
F17A F 0.9088(16) 0.0367(11) 0.6562(10) 0.173(7) Uani 0.5 1 d . . P F 2
F18A F 1.0094(13) 0.0254(10) 0.7535(11) 0.158(6) Uani 0.5 1 d . . P F 2
O6 O 1.00429(15) 0.24146(13) 0.72191(13) 0.0629(5) Uani 1 1 d . . . . .
O7 O 0.93098(17) 0.35852(13) 0.64868(13) 0.0643(5) Uani 1 1 d . . . . .
C16 C 0.8515(4) 0.3963(3) 0.5215(3) 0.0906(12) Uani 1 1 d . . . . .
F19 F 0.8922(16) 0.3438(13) 0.4742(9) 0.125(5) Uani 0.5 1 d . . P G 1
F20 F 0.836(2) 0.4684(15) 0.4980(13) 0.172(8) Uani 0.5 1 d . . P G 1
F21 F 0.7256(13) 0.3350(9) 0.5116(11) 0.118(4) Uani 0.5 1 d . . P G 1
F19A F 0.8755(19) 0.4692(16) 0.4861(13) 0.133(6) Uani 0.5 1 d . . P G 2
F20A F 0.7562(14) 0.3533(12) 0.5073(12) 0.144(5) Uani 0.5 1 d . . P G 2
F21A F 0.8574(17) 0.3289(12) 0.4681(11) 0.138(6) Uani 0.5 1 d . . P G 2
C17 C 0.9209(3) 0.4285(2) 0.6244(2) 0.0637(7) Uani 1 1 d . . . . .
C18 C 0.9626(3) 0.5263(2) 0.6778(2) 0.0802(10) Uani 1 1 d . . . . .
H18A H 0.949143 0.571474 0.650256 0.096 Uiso 1 1 calc R U . . .
C19 C 1.0238(2) 0.55997(19) 0.7706(2) 0.0613(7) Uani 1 1 d . . . . .
C20 C 1.0698(4) 0.6718(2) 0.8229(3) 0.0804(9) Uani 1 1 d . . . . .
F22 F 1.1397(11) 0.7270(4) 0.7890(10) 0.132(3) Uani 0.5 1 d . . P H 1
F23 F 0.9834(8) 0.6969(7) 0.8066(8) 0.111(4) Uani 0.5 1 d . . P H 1
F24 F 1.1105(17) 0.6956(6) 0.9073(6) 0.148(6) Uani 0.5 1 d . . P H 1
F22A F 1.1806(6) 0.7159(5) 0.8582(12) 0.140(3) Uani 0.5 1 d . . P H 2
F23A F 1.034(2) 0.7191(8) 0.7796(9) 0.205(8) Uani 0.5 1 d . . P H 2
F24A F 1.0426(11) 0.6781(7) 0.8977(10) 0.144(6) Uani 0.5 1 d . . P H 2
O8 O 1.04824(16) 0.51065(13) 0.81922(13) 0.0636(5) Uani 1 1 d . . . . .
Cu3 Cu 0.500000 0.000000 1.000000 0.04373(11) Uani 1 2 d S . P . .
O9 O 0.54951(15) 0.14132(12) 1.05739(11) 0.0510(4) Uani 1 1 d . . . . .
C21 C 0.5501(3) 0.2924(2) 1.1239(2) 0.0653(8) Uani 1 1 d . . . . .
F25 F 0.4819(19) 0.3369(14) 1.1193(11) 0.118(5) Uani 0.5 1 d . . P I 1
F26 F 0.6172(8) 0.3419(8) 1.0726(7) 0.0831(17) Uani 0.5 1 d . . P I 1
F27 F 0.6077(16) 0.3124(13) 1.2077(8) 0.115(6) Uani 0.5 1 d . . P I 1
F26A F 0.5988(13) 0.3365(9) 1.0885(9) 0.160(6) Uani 0.5 1 d . . P I 2
F27A F 0.6353(16) 0.3140(14) 1.1980(10) 0.123(5) Uani 0.5 1 d . . P I 2
F25A F 0.487(2) 0.3284(13) 1.1543(10) 0.106(5) Uani 0.5 1 d . . P I 2
C22 C 0.4847(2) 0.17899(18) 1.07378(16) 0.0486(6) Uani 1 1 d . . . . .
C23 C 0.3670(2) 0.1307(2) 1.05280(18) 0.0582(7) Uani 1 1 d . . . . .
H23A H 0.329276 0.167392 1.070950 0.070 Uiso 1 1 calc R U . . .
C24 C 0.3033(2) 0.02912(19) 1.00543(16) 0.0496(6) Uani 1 1 d . . . . .
C25 C 0.1731(3) -0.0192(3) 0.9839(3) 0.0750(9) Uani 1 1 d . . . . .
F28 F 0.1146(12) -0.0819(8) 0.9013(10) 0.114(5) Uani 0.5 1 d . . P J 1
F29 F 0.1455(15) -0.0984(12) 1.0198(14) 0.153(6) Uani 0.5 1 d . . P J 1
F30 F 0.1380(13) 0.0363(12) 1.0243(11) 0.136(6) Uani 0.5 1 d . . P J 1
F28A F 0.1200(12) -0.0551(11) 0.8971(9) 0.136(5) Uani 0.5 1 d . . P J 2
F29A F 0.1435(12) -0.0671(11) 1.0364(9) 0.120(4) Uani 0.5 1 d . . P J 2
F30A F 0.1302(14) 0.0476(12) 0.9906(11) 0.121(5) Uani 0.5 1 d . . P J 2
O10 O 0.33931(14) -0.03129(12) 0.97492(11) 0.0480(4) Uani 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'
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
O3 Cu1 O1 175.83(8) . .
O3 Cu1 O1S 90.90(7) . .
O1 Cu1 O1S 88.07(7) . .
O3 Cu1 O2 87.48(8) . .
O1 Cu1 O2 91.94(8) . .
O1S Cu1 O2 157.55(8) . .
O3 Cu1 O4 89.96(8) . .
O1 Cu1 O4 94.21(8) . .
O1S Cu1 O4 104.04(8) . .
O2 Cu1 O4 98.36(9) . .
C2 O1 Cu1 124.04(17) . .
F2 C1 F3 90.2(11) . .
F2 C1 F1 104.2(10) . .
F3 C1 F1 116.9(10) . .
F1A C1 F3A 95.3(13) . .
F1A C1 F2A 113.3(11) . .
F3A C1 F2A 120.4(11) . .
F2 C1 C2 114.2(6) . .
F3 C1 C2 114.5(7) . .
F1A C1 C2 112.9(9) . .
F1 C1 C2 113.9(7) . .
F3A C1 C2 105.2(9) . .
F2A C1 C2 109.1(6) . .
C1 F2 F3 45.5(7) . .
C1 F3 F2 44.3(8) . .
O1 C2 C3 128.7(2) . .
O1 C2 C1 112.6(3) . .
C3 C2 C1 118.7(3) . .
C2 C3 C4 121.9(2) . .
C2 C3 H3A 119.1 . .
C4 C3 H3A 119.1 . .
O2 C4 C3 127.7(3) . .
O2 C4 C5 113.2(3) . .
C3 C4 C5 119.2(3) . .
F4 C5 F6 107.0(8) . .
F5A C5 F6A 109.7(10) . .
F5A C5 F4A 109.4(11) . .
F6A C5 F4A 107.5(10) . .
F4 C5 F5 104.6(8) . .
F6 C5 F5 108.4(10) . .
F5A C5 C4 109.4(6) . .
F4 C5 C4 112.9(5) . .
F6 C5 C4 109.2(7) . .
F6A C5 C4 114.5(6) . .
F4A C5 C4 106.1(7) . .
F5 C5 C4 114.5(7) . .
C4 O2 Cu1 124.78(18) . .
C7 O3 Cu1 123.25(17) . .
F9A C6 F8A 124.7(9) . .
F7 C6 F8 127.5(7) . .
F7 C6 F9 102.6(8) . .
F8 C6 F9 83.9(9) . .
F9A C6 F7A 107.1(8) . .
F8A C6 F7A 77.3(9) . .
F9A C6 C7 114.6(7) . .
F8A C6 C7 114.9(6) . .
F7 C6 C7 114.7(5) . .
F8 C6 C7 112.7(6) . .
F9 C6 C7 106.6(7) . .
F7A C6 C7 109.7(5) . .
C6 F8 F9 48.9(6) . .
C6 F9 F8 47.2(7) . .
C6 F7A F8A 48.3(6) . .
C6 F8A F7A 54.4(6) . .
O3 C7 C8 129.3(3) . .
O3 C7 C6 112.7(3) . .
C8 C7 C6 118.0(3) . .
C7 C8 C9 123.5(3) . .
C7 C8 H8A 118.2 . .
C9 C8 H8A 118.2 . .
O4 C9 C8 127.6(3) . .
O4 C9 C10 115.1(3) . .
C8 C9 C10 117.2(4) . .
F11A C10 F10A 115.1(12) . .
F12 C10 F11 110.8(13) . .
F12 C10 F10 107.7(11) . .
F11 C10 F10 105.1(11) . .
F11A C10 F12A 96.6(12) . .
F10A C10 F12A 111.8(13) . .
F11A C10 C9 117.3(7) . .
F12 C10 C9 113.1(6) . .
F10A C10 C9 111.7(7) . .
F11 C10 C9 113.0(9) . .
F10 C10 C9 106.6(6) . .
F12A C10 C9 102.4(9) . .
C9 O4 Cu1 120.51(19) . .
N1S O1S Cu1 116.88(12) . .
O1S N1S C7S 125.09(17) . .
O1S N1S C1S 121.67(16) . .
C7S N1S C1S 112.66(16) . .
N1S C1S C3S 110.43(19) . .
N1S C1S C2S 105.27(18) . .
C3S C1S C2S 111.3(2) . .
N1S C1S C4S 99.90(16) . .
C3S C1S C4S 115.3(2) . .
C2S C1S C4S 113.5(2) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C1S C3S H3S1 109.5 . .
C1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
C1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N2S C4S C5S 110.5(2) . .
N2S C4S C6S 105.6(2) . .
C5S C4S C6S 111.2(2) . .
N2S C4S C1S 99.79(16) . .
C5S C4S C1S 115.2(2) . .
C6S C4S C1S 113.6(2) . .
C4S C5S H5S1 109.5 . .
C4S C5S H5S2 109.5 . .
H5S1 C5S H5S2 109.5 . .
C4S C5S H5S3 109.5 . .
H5S1 C5S H5S3 109.5 . .
H5S2 C5S H5S3 109.5 . .
C4S C6S H6S1 109.5 . .
C4S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C4S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
O2S N2S C7S 124.47(18) . .
O2S N2S C4S 123.24(17) . .
C7S N2S C4S 112.15(17) . .
N1S C7S N2S 107.72(18) . .
N1S C7S C8S 128.13(19) . .
N2S C7S C8S 124.13(18) . .
C9S C8S C12S 119.9(2) . .
C9S C8S C7S 118.5(2) . .
C12S C8S C7S 121.57(19) . .
C10S C9S C8S 118.9(2) . .
C10S C9S H9S 120.6 . .
C8S C9S H9S 120.6 . .
C11S C10S C9S 118.4(2) . .
C11S C10S H10S 120.8 . .
C9S C10S H10S 120.8 . .
N3S C11S C10S 124.0(2) . .
N3S C11S H11S 118.0 . .
C10S C11S H11S 118.0 . .
C11S N3S C12S 118.3(2) . .
C11S N3S Cu2 113.74(16) . .
C12S N3S Cu2 127.94(15) . .
N3S C12S C8S 120.5(2) . .
N3S C12S C13S 116.90(19) . .
C8S C12S C13S 122.57(19) . .
C12S C13S H13A 109.5 . .
C12S C13S H13B 109.5 . .
H13A C13S H13B 109.5 . .
C12S C13S H13C 109.5 . .
H13A C13S H13C 109.5 . .
H13B C13S H13C 109.5 . .
O7 Cu2 O6 86.73(8) . .
O7 Cu2 O8 92.40(8) . .
O6 Cu2 O8 162.56(8) . .
O7 Cu2 O5 172.27(9) . .
O6 Cu2 O5 91.64(8) . .
O8 Cu2 O5 86.88(8) . .
O7 Cu2 N3S 96.14(8) . .
O6 Cu2 N3S 101.53(8) . .
O8 Cu2 N3S 95.88(8) . .
O5 Cu2 N3S 91.59(8) . .
C12 O5 Cu2 124.02(19) . .
F15 C11 F14 109.1(12) . .
F13A C11 F15A 110.3(12) . .
F13A C11 F14A 110.8(11) . .
F15A C11 F14A 99.5(11) . .
F15 C11 F13 106.0(10) . .
F14 C11 F13 104.9(10) . .
F13A C11 C12 118.6(9) . .
F15 C11 C12 116.2(7) . .
F14 C11 C12 110.9(7) . .
F15A C11 C12 108.3(8) . .
F14A C11 C12 107.6(8) . .
F13 C11 C12 109.2(7) . .
O5 C12 C13 127.9(3) . .
O5 C12 C11 113.9(3) . .
C13 C12 C11 118.1(3) . .
C12 C13 C14 121.9(3) . .
C12 C13 H13D 119.0 . .
C14 C13 H13D 119.0 . .
O6 C14 C13 127.5(3) . .
O6 C14 C15 112.1(3) . .
C13 C14 C15 120.4(3) . .
F16A C15 F17A 111.2(13) . .
F18 C15 F17 121.3(9) . .
F16A C15 F18A 110.3(11) . .
F17A C15 F18A 91.1(11) . .
F18 C15 F16 98.3(7) . .
F17 C15 F16 102.5(9) . .
F16A C15 C14 117.5(9) . .
F17A C15 C14 112.1(8) . .
F18 C15 C14 112.2(7) . .
F17 C15 C14 112.5(6) . .
F18A C15 C14 111.6(7) . .
F16 C15 C14 107.3(6) . .
C14 O6 Cu2 124.8(2) . .
C17 O7 Cu2 124.98(18) . .
F20A C16 F21A 95.2(13) . .
F20A C16 F19A 112.5(14) . .
F21A C16 F19A 104.4(13) . .
F20 C16 F19 120.7(12) . .
F20 C16 F21 95.3(11) . .
F19 C16 F21 113.4(10) . .
F20A C16 C17 111.0(10) . .
F21A C16 C17 117.9(9) . .
F20 C16 C17 112.4(9) . .
F19A C16 C17 114.3(10) . .
F19 C16 C17 108.2(8) . .
F21 C16 C17 105.4(7) . .
C16 F20A F21A 44.9(9) . .
C16 F21A F20A 39.9(8) . .
O7 C17 C18 127.9(3) . .
O7 C17 C16 113.0(3) . .
C18 C17 C16 119.2(3) . .
C17 C18 C19 122.3(3) . .
C17 C18 H18A 118.8 . .
C19 C18 H18A 118.8 . .
O8 C19 C18 127.9(3) . .
O8 C19 C20 114.3(3) . .
C18 C19 C20 117.8(3) . .
F23A C20 F22A 111.5(9) . .
F24 C20 F22 112.8(8) . .
F23A C20 F24A 108.8(10) . .
F22A C20 F24A 100.6(7) . .
F24 C20 F23 105.2(9) . .
F22 C20 F23 103.1(7) . .
F24 C20 C19 115.2(4) . .
F23A C20 C19 115.4(5) . .
F22A C20 C19 111.5(4) . .
F22 C20 C19 110.2(4) . .
F24A C20 C19 107.9(5) . .
F23 C20 C19 109.4(5) . .
C19 O8 Cu2 124.40(18) . .
O10 Cu3 O10 180.00(10) 2_657 .
O10 Cu3 O9 87.95(7) 2_657 .
O10 Cu3 O9 92.05(7) . .
O10 Cu3 O9 92.05(7) 2_657 2_657
O10 Cu3 O9 87.95(7) . 2_657
O9 Cu3 O9 180.0 . 2_657
C22 O9 Cu3 125.20(17) . .
F26A C21 F27A 98.8(13) . .
F27 C21 F25 109.2(10) . .
F26A C21 F25A 113.5(10) . .
F27A C21 F25A 103.7(11) . .
F27 C21 F26 114.5(10) . .
F25 C21 F26 97.8(8) . .
F26A C21 C22 115.2(7) . .
F27 C21 C22 111.7(8) . .
F27A C21 C22 111.1(8) . .
F25 C21 C22 113.1(10) . .
F25A C21 C22 112.9(10) . .
F26 C21 C22 109.8(5) . .
O9 C22 C23 127.8(2) . .
O9 C22 C21 113.0(2) . .
C23 C22 C21 119.1(2) . .
C22 C23 C24 121.5(2) . .
C22 C23 H23A 119.2 . .
C24 C23 H23A 119.2 . .
O10 C24 C23 127.8(2) . .
O10 C24 C25 113.5(2) . .
C23 C24 C25 118.7(2) . .
F29A C25 F28A 121.8(11) . .
F30 C25 F28 122.9(10) . .
F29A C25 F30A 105.9(10) . .
F28A C25 F30A 90.7(10) . .
F30 C25 F29 103.4(10) . .
F28 C25 F29 90.4(11) . .
F30 C25 C24 114.1(8) . .
F29A C25 C24 112.6(7) . .
F28A C25 C24 110.4(8) . .
F28 C25 C24 113.6(7) . .
F30A C25 C24 113.3(8) . .
F29 C25 C24 107.5(8) . .
C24 O10 Cu3 124.87(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.9257(16) .
Cu1 O1 1.9307(17) .
Cu1 O1S 1.9527(14) .
Cu1 O2 1.9563(18) .
Cu1 O4 2.139(2) .
O1 C2 1.252(3) .
C1 F2 1.263(13) .
C1 F3 1.290(17) .
C1 F1A 1.31(2) .
C1 F1 1.284(15) .
C1 F3A 1.36(2) .
C1 F2A 1.339(12) .
C1 C2 1.529(4) .
F2 F3 1.81(2) .
C2 C3 1.367(4) .
C3 C4 1.373(4) .
C3 H3A 0.9300 .
C4 O2 1.241(3) .
C4 C5 1.538(4) .
C5 F5A 1.275(12) .
C5 F4 1.267(9) .
C5 F6 1.287(12) .
C5 F6A 1.232(11) .
C5 F4A 1.320(12) .
C5 F5 1.279(11) .
O3 C7 1.260(3) .
C6 F9A 1.219(11) .
C6 F8A 1.238(11) .
C6 F7 1.285(9) .
C6 F8 1.297(12) .
C6 F9 1.332(12) .
C6 F7A 1.348(10) .
C6 C7 1.526(4) .
F8 F9 1.76(2) .
F7A F8A 1.617(18) .
C7 C8 1.357(4) .
C8 C9 1.405(4) .
C8 H8A 0.9300 .
C9 O4 1.222(4) .
C9 C10 1.543(5) .
C10 F11A 1.244(13) .
C10 F12 1.240(11) .
C10 F10A 1.265(13) .
C10 F11 1.209(13) .
C10 F10 1.429(13) .
C10 F12A 1.398(18) .
O1S N1S 1.298(2) .
N1S C7S 1.332(3) .
N1S C1S 1.497(3) .
C1S C3S 1.509(3) .
C1S C2S 1.528(3) .
C1S C4S 1.551(3) .
C2S H2S1 0.9600 .
C2S H2S2 0.9600 .
C2S H2S3 0.9600 .
C3S H3S1 0.9600 .
C3S H3S2 0.9600 .
C3S H3S3 0.9600 .
C4S N2S 1.501(3) .
C4S C5S 1.507(4) .
C4S C6S 1.521(4) .
C5S H5S1 0.9600 .
C5S H5S2 0.9600 .
C5S H5S3 0.9600 .
C6S H6S1 0.9600 .
C6S H6S2 0.9600 .
C6S H6S3 0.9600 .
N2S O2S 1.264(2) .
N2S C7S 1.350(3) .
C7S C8S 1.460(3) .
C8S C9S 1.385(3) .
C8S C12S 1.390(3) .
C9S C10S 1.370(4) .
C9S H9S 0.9300 .
C10S C11S 1.362(4) .
C10S H10S 0.9300 .
C11S N3S 1.339(3) .
C11S H11S 0.9300 .
N3S C12S 1.347(3) .
N3S Cu2 2.302(2) .
C12S C13S 1.493(3) .
C13S H13A 0.9600 .
C13S H13B 0.9600 .
C13S H13C 0.9600 .
Cu2 O7 1.9297(19) .
Cu2 O6 1.9339(18) .
Cu2 O8 1.9425(18) .
Cu2 O5 1.9455(19) .
O5 C12 1.254(3) .
C11 F13A 1.207(14) .
C11 F15 1.281(14) .
C11 F14 1.310(14) .
C11 F15A 1.306(16) .
C11 F14A 1.315(17) .
C11 F13 1.344(13) .
C11 C12 1.526(5) .
C12 C13 1.374(4) .
C13 C14 1.372(4) .
C13 H13D 0.9300 .
C14 O6 1.250(3) .
C14 C15 1.522(5) .
C15 F16A 1.056(13) .
C15 F17A 1.269(16) .
C15 F18 1.303(16) .
C15 F17 1.289(11) .
C15 F18A 1.343(17) .
C15 F16 1.480(12) .
O7 C17 1.240(3) .
C16 F20A 1.122(17) .
C16 F21A 1.234(15) .
C16 F20 1.291(19) .
C16 F19A 1.301(17) .
C16 F19 1.334(15) .
C16 F21 1.525(16) .
C16 C17 1.534(5) .
F20A F21A 1.74(3) .
C17 C18 1.370(4) .
C18 C19 1.374(4) .
C18 H18A 0.9300 .
C19 O8 1.244(3) .
C19 C20 1.533(4) .
C20 F24 1.230(9) .
C20 F23A 1.230(9) .
C20 F22A 1.281(8) .
C20 F22 1.293(8) .
C20 F24A 1.312(11) .
C20 F23 1.330(10) .
Cu3 O10 1.9256(16) 2_657
Cu3 O10 1.9257(16) .
Cu3 O9 1.9306(16) .
Cu3 O9 1.9307(16) 2_657
O9 C22 1.252(3) .
C21 F26A 1.079(11) .
C21 F27 1.269(13) .
C21 F27A 1.302(16) .
C21 F25 1.320(19) .
C21 F25A 1.301(18) .
C21 F26 1.444(9) .
C21 C22 1.529(4) .
C22 C23 1.372(4) .
C23 C24 1.379(4) .
C23 H23A 0.9300 .
C24 O10 1.256(3) .
C24 C25 1.519(4) .
C25 F30 1.253(12) .
C25 F29A 1.241(12) .
C25 F28A 1.274(12) .
C25 F28 1.295(12) .
C25 F30A 1.340(12) .
C25 F29 1.388(16) .
