#------------------------------------------------------------------------------
#$Date: 2019-11-15 11:40:50 +0200 (Fri, 15 Nov 2019) $
#$Revision: 227875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/51/7235125.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_7235125
loop_
_publ_author_name
'N. A. Artiukhova'
'G. V. Romanenko'
'A. S. Bogomyakov'
'I. Yu. Barskaya'
'S. L. Veber'
'M. V. Fedin'
'K. Yu. Maryunina'
'K. Inoue'
'V. I. Ovcharenko'
_publ_section_title
;
 Cu(ii) complex with nitronyl nitroxide whose paramagnetism is suppressed
 by temperature decrease and/or pressure increase
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11157
_journal_page_last               11163
_journal_paper_doi               10.1039/C6TC03216H
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C26 H25 Cu F12 N4 O6'
_chemical_formula_weight         781.04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.039(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0582(5)
_cell_length_b                   15.5436(5)
_cell_length_c                   16.7528(6)
_cell_measurement_reflns_used    7964
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      3.39
_cell_volume                     3173.7(2)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27859
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.4095
_exptl_absorpt_correction_T_min  0.3014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark green-blue'
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1576
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                4955
_reflns_number_total             7716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-11157.cif
_cod_data_source_block           78-240s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7235125
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.82066(2) 0.564023(17) 0.694921(17) 0.03886(10) Uani 1 1 d . . .
N4R N 0.73909(16) 0.44397(11) 0.72988(12) 0.0415(5) Uani 1 1 d . A .
N3R N 0.71948(15) 0.36405(12) 0.69483(11) 0.0390(4) Uani 1 1 d . A .
C1 C 0.6399(2) 0.54986(19) 0.42769(17) 0.0547(7) Uani 1 1 d . . .
F1 F 0.6702(9) 0.6111(6) 0.3878(6) 0.121(4) Uani 0.50 1 d P A 1
F2 F 0.5353(6) 0.5415(6) 0.3856(7) 0.085(3) Uani 0.50 1 d P A 1
F3 F 0.6808(9) 0.4779(7) 0.4152(6) 0.141(5) Uani 0.50 1 d P A 1
F1A F 0.7171(8) 0.5711(6) 0.4010(6) 0.090(2) Uani 0.50 1 d P A 2
F2A F 0.6400(8) 0.4665(4) 0.4221(6) 0.099(3) Uani 0.50 1 d P A 2
F3A F 0.5482(8) 0.5796(9) 0.3779(7) 0.153(6) Uani 0.50 1 d P A 2
C2 C 0.66781(19) 0.57353(14) 0.52172(15) 0.0400(5) Uani 1 1 d . A .
C3 C 0.59190(19) 0.62076(15) 0.54326(16) 0.0478(6) Uani 1 1 d . . .
H3A H 0.5246 0.6347 0.5002 0.057 Uiso 1 1 calc R A .
C4 C 0.61150(18) 0.64820(14) 0.62599(15) 0.0409(5) Uani 1 1 d . A .
C5 C 0.5253(2) 0.7032(2) 0.64431(19) 0.0525(6) Uani 1 1 d . . .
F4 F 0.5078(15) 0.6689(10) 0.7133(12) 0.090(5) Uani 0.50 1 d P A 1
F5 F 0.5636(19) 0.7913(15) 0.6623(11) 0.060(2) Uani 0.50 1 d P A 1
F6 F 0.4323(15) 0.7032(15) 0.5825(15) 0.080(5) Uani 0.50 1 d P A 1
F5A F 0.5599(19) 0.7744(15) 0.6655(13) 0.078(5) Uani 0.50 1 d P A 2
F6A F 0.4306(15) 0.7145(14) 0.5744(14) 0.059(3) Uani 0.50 1 d P A 2
F4A F 0.4959(13) 0.6744(7) 0.7056(11) 0.060(2) Uani 0.50 1 d P A 2
O1 O 0.76048(12) 0.54744(10) 0.57061(10) 0.0433(4) Uani 1 1 d . . .
O2 O 0.69501(12) 0.63495(10) 0.69152(10) 0.0439(4) Uani 1 1 d . . .
O3 O 0.94850(12) 0.49514(9) 0.70042(10) 0.0422(4) Uani 1 1 d . . .
O4 O 0.88648(13) 0.59623(10) 0.81557(10) 0.0422(4) Uani 1 1 d . . .
C6 C 1.1171(3) 0.4245(2) 0.7547(2) 0.0655(8) Uani 1 1 d . . .
F8A F 1.1656(9) 0.4546(5) 0.7122(9) 0.111(3) Uani 0.50 1 d P A 1
F7A F 1.0671(5) 0.3536(4) 0.7178(7) 0.0890(19) Uani 0.50 1 d P A 1
F9A F 1.1875(10) 0.3986(10) 0.8269(5) 0.140(5) Uani 0.50 1 d P A 1
F7 F 1.1413(12) 0.3606(6) 0.8075(10) 0.149(7) Uani 0.50 1 d P A 2
F8 F 1.0949(8) 0.3968(11) 0.6769(5) 0.161(4) Uani 0.50 1 d P A 2
F9 F 1.2125(6) 0.4643(6) 0.7695(10) 0.127(4) Uani 0.50 1 d P A 2
C7 C 1.03086(19) 0.48398(15) 0.76642(16) 0.0447(6) Uani 1 1 d . A .
C8 C 1.0535(2) 0.52010(17) 0.84721(16) 0.0547(7) Uani 1 1 d . . .
H8A H 1.1204 0.5073 0.8911 0.066 Uiso 1 1 calc R A .
C9 C 0.9804(2) 0.57382(14) 0.86410(15) 0.0436(6) Uani 1 1 d . A .
C10 C 1.0137(3) 0.6156(2) 0.95226(19) 0.0655(8) Uani 1 1 d . . .
F10 F 1.02903(17) 0.69876(12) 0.94631(12) 0.0973(6) Uani 1 1 d . A .
F11 F 1.10467(18) 0.58423(15) 1.00867(12) 0.1135(8) Uani 1 1 d . A .
F12 F 0.93578(18) 0.60703(14) 0.98536(12) 0.0974(6) Uani 1 1 d . A .
N1R N 0.58067(15) 0.25168(13) 0.86946(13) 0.0450(5) Uani 1 1 d . A .
O1R O 0.57448(14) 0.19034(10) 0.81593(12) 0.0531(4) Uani 1 1 d . . .
N2R N 0.60866(16) 0.37885(13) 0.92956(13) 0.0513(5) Uani 1 1 d . A .
O2R O 0.63845(18) 0.45676(12) 0.94500(13) 0.0713(6) Uani 1 1 d . . .
C5R C 0.70559(19) 0.44102(14) 0.79527(15) 0.0428(5) Uani 1 1 d . . .
H5RA H 0.7098 0.4876 0.8321 0.051 Uiso 1 1 calc R A .
C6R C 0.67331(18) 0.31260(15) 0.73661(15) 0.0407(5) Uani 1 1 d . . .
H6RA H 0.6520 0.2550 0.7232 0.049 Uiso 1 1 calc R A .
C7R C 0.66292(17) 0.36012(14) 0.80321(14) 0.0383(5) Uani 1 1 d . A .
C8R C 0.61904(18) 0.33090(15) 0.86529(15) 0.0409(5) Uani 1 1 d . . .
C16R C 0.5206(2) 0.24879(16) 0.93078(18) 0.0516(6) Uani 1 1 d . . .
C15R C 0.5756(2) 0.32387(17) 0.98966(18) 0.0568(7) Uani 1 1 d . A .
C13R C 0.5270(3) 0.16005(18) 0.9720(2) 0.0710(9) Uani 1 1 d . A .
H13A H 0.5813 0.1241 0.9599 0.085 Uiso 1 1 calc R . .
H13B H 0.5489 0.1658 1.0342 0.085 Uiso 1 1 calc R . .
C14R C 0.5047(3) 0.3745(2) 1.0295(2) 0.0887(12) Uani 1 1 d . . .
H14A H 0.4716 0.4247 0.9942 0.106 Uiso 1 1 calc R A .
H14B H 0.4458 0.3380 1.0341 0.106 Uiso 1 1 calc R . .
C11R C 0.3396(3) 0.1853(3) 0.8920(3) 0.1199(16) Uani 1 1 d . . .
H11A H 0.2962 0.2019 0.9266 0.144 Uiso 1 1 calc R A .
H11B H 0.2895 0.1622 0.8375 0.144 Uiso 1 1 calc R . .
C12R C 0.4183(4) 0.1209(3) 0.9361(4) 0.1362(19) Uani 1 1 d . A .
H12A H 0.4190 0.0749 0.8962 0.163 Uiso 1 1 calc R . .
H12B H 0.3981 0.0956 0.9820 0.163 Uiso 1 1 calc R . .
C10R C 0.3969(2) 0.2605(2) 0.8763(2) 0.0745(9) Uani 1 1 d . A .
H10A H 0.3687 0.3132 0.8931 0.089 Uiso 1 1 calc R . .
H10B H 0.3863 0.2645 0.8154 0.089 Uiso 1 1 calc R . .
C19R C 0.5803(5) 0.4025(4) 1.1169(3) 0.148(2) Uani 1 1 d . A .
H19A H 0.6137 0.4584 1.1140 0.178 Uiso 1 1 calc R . .
H19B H 0.5407 0.4069 1.1565 0.178 Uiso 1 1 calc R . .
C18R C 0.6639(6) 0.3349(3) 1.1439(3) 0.160(2) Uani 1 1 d . . .
H18A H 0.6392 0.2879 1.1716 0.192 Uiso 1 1 calc R A .
H18B H 0.7326 0.3579 1.1846 0.192 Uiso 1 1 calc R . .
C17R C 0.6807(3) 0.3029(2) 1.0653(2) 0.0875(10) Uani 1 1 d . A .
H17A H 0.6939 0.2407 1.0691 0.105 Uiso 1 1 calc R . .
H17B H 0.7439 0.3315 1.0585 0.105 Uiso 1 1 calc R . .
C1R C 0.7470(2) 0.34333(17) 0.61966(16) 0.0593(7) Uani 1 1 d . . .
H1RA H 0.6837 0.3571 0.5682 0.071 Uiso 1 1 calc R A .
H1RB H 0.8079 0.3803 0.6198 0.071 Uiso 1 1 calc R . .
C2R C 0.7776(3) 0.2545(2) 0.6143(2) 0.0957(12) Uani 1 1 d . A .
H2RA H 0.7935 0.2463 0.5626 0.144 Uiso 1 1 calc R . .
H2RB H 0.7175 0.2171 0.6130 0.144 Uiso 1 1 calc R . .
H2RC H 0.8421 0.2406 0.6637 0.144 Uiso 1 1 calc R . .
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
O4 Cu1 O3 92.31(6) . .
O4 Cu1 O2 86.49(6) . .
O3 Cu1 O2 178.58(7) . .
O4 Cu1 O1 172.18(6) . .
O3 Cu1 O1 89.31(6) . .
O2 Cu1 O1 91.78(6) . .
O4 Cu1 N4R 90.93(7) . .
O3 Cu1 N4R 90.53(6) . .
O2 Cu1 N4R 90.25(7) . .
O1 Cu1 N4R 96.71(7) . .
O4 Cu1 O1R 79.67(6) . 2_656
O3 Cu1 O1R 87.23(6) . 2_656
O2 Cu1 O1R 91.81(6) . 2_656
O1 Cu1 O1R 92.77(6) . 2_656
N4R Cu1 O1R 170.23(7) . 2_656
C5R N4R N3R 105.07(18) . .
C5R N4R Cu1 123.77(15) . .
N3R N4R Cu1 131.09(14) . .
C6R N3R N4R 111.73(18) . .
C6R N3R C1R 127.8(2) . .
N4R N3R C1R 120.43(18) . .
F3A C1 F1A 110.4(7) . .
F3A C1 F3 123.7(7) . .
F1A C1 F3 75.1(6) . .
F3A C1 F2A 109.8(7) . .
F1A C1 F2A 102.1(6) . .
F3 C1 F2A 27.3(7) . .
F3A C1 F2 28.9(8) . .
F1A C1 F2 129.9(6) . .
F3 C1 F2 103.9(7) . .
F2A C1 F2 83.6(6) . .
F3A C1 F1 77.7(7) . .
F1A C1 F1 38.1(4) . .
F3 C1 F1 109.3(7) . .
F2A C1 F1 133.1(6) . .
F2 C1 F1 104.4(6) . .
F3A C1 C2 114.0(6) . .
F1A C1 C2 111.7(5) . .
F3 C1 C2 114.7(4) . .
F2A C1 C2 108.0(5) . .
F2 C1 C2 113.5(5) . .
F1 C1 C2 110.4(5) . .
O1 C2 C3 127.8(2) . .
O1 C2 C1 114.2(2) . .
C3 C2 C1 118.0(2) . .
O1 C2 Cu1 33.99(10) . .
C3 C2 Cu1 93.84(15) . .
C1 C2 Cu1 148.18(17) . .
C2 C3 C4 122.2(2) . .
O2 C4 C3 128.0(2) . .
O2 C4 C5 112.7(2) . .
C3 C4 C5 119.2(2) . .
O2 C4 Cu1 34.05(10) . .
C3 C4 Cu1 94.00(14) . .
C5 C4 Cu1 146.76(17) . .
F5A C5 F6 112.7(15) . .
F5A C5 F4A 105.8(13) . .
F6 C5 F4A 100.1(14) . .
F5A C5 F4 105.7(13) . .
F6 C5 F4 106.6(14) . .
F4A C5 F4 7.4(16) . .
F5A C5 F6A 105.2(14) . .
F6 C5 F6A 8(2) . .
F4A C5 F6A 106.6(13) . .
F4 C5 F6A 113.5(13) . .
F5A C5 F5 4.8(17) . .
F6 C5 F5 108.8(13) . .
F4A C5 F5 109.8(11) . .
F4 C5 F5 110.0(10) . .
F6A C5 F5 101.2(12) . .
F5A C5 C4 110.4(12) . .
F6 C5 C4 113.0(9) . .
F4A C5 C4 114.4(7) . .
F4 C5 C4 108.1(8) . .
F6A C5 C4 113.7(9) . .
F5 C5 C4 110.3(10) . .
C2 O1 Cu1 124.96(15) . .
C4 O2 Cu1 124.92(15) . .
C7 O3 Cu1 124.56(15) . .
C9 O4 Cu1 124.31(15) . .
F8A C6 F7 130.7(6) . .
F8A C6 F9A 109.0(7) . .
F7 C6 F9A 37.2(6) . .
F8A C6 F8 60.8(6) . .
F7 C6 F8 110.1(7) . .
F9A C6 F8 131.4(6) . .
F8A C6 F7A 108.9(6) . .
F7 C6 F7A 68.7(6) . .
F9A C6 F7A 104.2(6) . .
F8 C6 F7A 50.1(6) . .
F8A C6 F9 43.5(5) . .
F7 C6 F9 104.3(7) . .
F9A C6 F9 70.5(6) . .
F8 C6 F9 101.3(7) . .
F7A C6 F9 138.5(4) . .
F8A C6 C7 114.2(4) . .
F7 C6 C7 112.9(5) . .
F9A C6 C7 112.3(5) . .
F8 C6 C7 114.9(3) . .
F7A C6 C7 107.7(3) . .
F9 C6 C7 112.3(4) . .
O3 C7 C8 128.2(2) . .
O3 C7 C6 114.4(2) . .
C8 C7 C6 117.4(2) . .
O3 C7 Cu1 34.36(10) . .
C8 C7 Cu1 93.92(15) . .
C6 C7 Cu1 148.66(19) . .
C9 C8 C7 121.6(2) . .
C9 C8 Cu1 60.81(13) . .
C7 C8 Cu1 60.83(13) . .
O4 C9 C8 128.8(2) . .
O4 C9 C10 112.4(2) . .
C8 C9 C10 118.8(2) . .
O4 C9 Cu1 34.44(10) . .
C8 C9 Cu1 94.42(15) . .
C10 C9 Cu1 146.63(18) . .
F11 C10 F10 107.1(3) . .
F11 C10 F12 107.0(3) . .
F10 C10 F12 106.8(3) . .
F11 C10 C9 114.0(2) . .
F10 C10 C9 110.0(2) . .
F12 C10 C9 111.5(2) . .
O1R N1R C8R 125.0(2) . .
O1R N1R C16R 122.39(19) . .
C8R N1R C16R 111.11(19) . .
N1R O1R Cu1 138.56(14) . 2_646
O2R N2R C8R 125.1(2) . .
O2R N2R C15R 123.3(2) . .
C8R N2R C15R 110.8(2) . .
N4R C5R C7R 111.8(2) . .
N4R C5R Cu1 36.52(10) . .
C7R C5R Cu1 148.32(16) . .
N3R C6R C7R 107.2(2) . .
C6R C7R C5R 104.18(19) . .
C6R C7R C8R 126.7(2) . .
C5R C7R C8R 129.1(2) . .
N1R C8R N2R 108.5(2) . .
N1R C8R C7R 125.8(2) . .
N2R C8R C7R 125.7(2) . .
N1R C16R C15R 100.32(18) . .
N1R C16R C13R 112.3(2) . .
C15R C16R C13R 117.3(2) . .
N1R C16R C10R 106.4(2) . .
C15R C16R C10R 115.9(2) . .
C13R C16R C10R 104.3(2) . .
N2R C15R C16R 100.6(2) . .
N2R C15R C17R 106.8(2) . .
C16R C15R C17R 116.4(2) . .
N2R C15R C14R 111.3(2) . .
C16R C15R C14R 117.0(2) . .
C17R C15R C14R 104.5(3) . .
C12R C13R C16R 107.5(3) . .
C19R C14R C15R 106.4(3) . .
C12R C11R C10R 109.4(3) . .
C11R C12R C13R 109.4(3) . .
C11R C10R C16R 107.0(3) . .
C18R C19R C14R 104.4(4) . .
C19R C18R C17R 107.1(4) . .
C18R C17R C15R 106.7(4) . .
C2R C1R N3R 114.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.9563(16) .
Cu1 O3 1.9574(14) .
Cu1 O2 1.9605(15) .
Cu1 O1 1.9611(15) .
Cu1 N4R 2.3254(18) .
Cu1 O1R 2.4377(16) 2_656
N4R C5R 1.318(3) .
N4R N3R 1.359(2) .
N3R C6R 1.340(3) .
N3R C1R 1.464(3) .
C1 F3A 1.275(9) .
C1 F1A 1.284(9) .
C1 F3 1.289(8) .
C1 F2A 1.299(7) .
C1 F2 1.299(7) .
C1 F1 1.303(9) .
C1 C2 1.529(3) .
C2 O1 1.260(3) .
C2 C3 1.382(3) .
C3 C4 1.383(3) .
C4 O2 1.256(3) .
C4 C5 1.530(3) .
C5 F5A 1.20(2) .
C5 F6 1.28(2) .
C5 F4A 1.298(15) .
C5 F4 1.364(17) .
C5 F6A 1.38(2) .
C5 F5 1.45(2) .
O3 C7 1.247(3) .
O4 C9 1.254(3) .
C6 F8A 1.206(7) .
C6 F7 1.291(9) .
C6 F9A 1.292(7) .
C6 F8 1.303(6) .
C6 F7A 1.316(6) .
C6 F9 1.332(8) .
C6 C7 1.523(4) .
C7 C8 1.395(3) .
C8 C9 1.371(3) .
C9 C10 1.527(4) .
C10 F11 1.317(3) .
C10 F10 1.318(3) .
C10 F12 1.328(3) .
N1R O1R 1.291(2) .
N1R C8R 1.341(3) .
N1R C16R 1.500(3) .
O1R Cu1 2.4377(16) 2_646
N2R O2R 1.270(2) .
N2R C8R 1.356(3) .
N2R C15R 1.497(3) .
C5R C7R 1.401(3) .
C6R C7R 1.385(3) .
C7R C8R 1.430(3) .
C16R C15R 1.530(4) .
C16R C13R 1.532(4) .
C16R C10R 1.555(4) .
C15R C17R 1.532(4) .
C15R C14R 1.538(4) .
C13R C12R 1.461(5) .
C14R C19R 1.507(6) .
C11R C12R 1.435(5) .
C11R C10R 1.462(4) .
C19R C18R 1.465(7) .
C18R C17R 1.495(5) .
C1R C2R 1.449(4) .
