#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/70/4337084.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_4337084
loop_
_publ_author_name
'Furui, Takanori'
'Suzuki, Shuichi'
'Kozaki, Masatoshi'
'Shiomi, Daisuke'
'Sato, Kazunobu'
'Takui, Takeji'
'Okada, Keiji'
'Tretyakov, Evgeny V.'
'Tolstikov, Svyatoslav E.'
'Romanenko, Galina V.'
'Ovcharenko, Victor I.'
_publ_section_title
;
 Preparation and Magnetic Properties of Metal-Complexes from
 N-t-Butyl-N-oxidanyl-2-amino-(nitronyl nitroxide).
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              802
_journal_page_last               809
_journal_paper_doi               10.1021/ic4020898
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C21 H23 Cu1.5 F12 N3 O6'
_chemical_formula_weight         736.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-09-20
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.799(6)
_cell_angle_beta                 88.361(6)
_cell_angle_gamma                73.751(5)
_cell_formula_units_Z            2
_cell_length_a                   10.5121(8)
_cell_length_b                   11.1887(9)
_cell_length_c                   13.1320(11)
_cell_measurement_reflns_used    4190
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      22.51
_cell_measurement_theta_min      2.22
_cell_volume                     1442.6(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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0853
_diffrn_reflns_av_sigmaI/netI    0.1219
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23480
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.7905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             739
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.763
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.763
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0398P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                3260
_reflns_number_total             6894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4020898_si_003.cif
_cod_data_source_block           Cu2(hfac)2-32-Cu(hfac)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H23 Cu1.50 F12 N3 O6'
_cod_database_code               4337084
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.5000 0.5000 0.0000 0.04363(17) Uani 1 2 d S
O1 O 0.6172(2) 0.56804(19) 0.06329(16) 0.0491(6) Uani 1 1 d .
C1 C 0.8001(5) 0.5852(5) 0.1486(5) 0.0768(14) Uani 1 1 d .
F1 F 0.7261(12) 0.6679(16) 0.1831(18) 0.207(10) Uani 0.50 1 d P
F2 F 0.8726(16) 0.6434(17) 0.0699(13) 0.163(7) Uani 0.50 1 d P
F3 F 0.8914(19) 0.5086(18) 0.2156(12) 0.097(5) Uani 0.50 1 d P
F1A F 0.8007(13) 0.6896(12) 0.0919(9) 0.099(4) Uani 0.50 1 d P
F2A F 0.9208(18) 0.5269(18) 0.1835(15) 0.146(8) Uani 0.50 1 d P
F3A F 0.7306(15) 0.6150(12) 0.2304(8) 0.102(4) Uani 0.50 1 d P
C2 C 0.7343(4) 0.5078(3) 0.0955(3) 0.0500(9) Uani 1 1 d .
C3 C 0.8047(3) 0.3871(3) 0.0856(3) 0.0545(9) Uani 1 1 d .
H3A H 0.8912 0.3517 0.1152 0.065 Uiso 1 1 calc R
C4 C 0.7523(4) 0.3174(3) 0.0339(2) 0.0454(9) Uani 1 1 d .
C5 C 0.8369(6) 0.1856(5) 0.0218(4) 0.0723(13) Uani 1 1 d .
F4 F 0.936(2) 0.136(2) 0.0906(14) 0.113(8) Uani 0.50 1 d P
F5 F 0.7695(16) 0.1045(14) 0.0246(16) 0.127(8) Uani 0.50 1 d P
F6 F 0.8939(16) 0.2048(13) -0.0678(12) 0.130(6) Uani 0.50 1 d P
F4A F 0.7901(18) 0.0991(12) 0.0801(14) 0.134(7) Uani 0.50 1 d P
F5A F 0.8284(16) 0.1673(15) -0.0711(13) 0.125(5) Uani 0.50 1 d P
F6A F 0.958(2) 0.158(2) 0.0504(18) 0.153(10) Uani 0.50 1 d P
O2 O 0.6386(2) 0.34900(18) -0.00956(16) 0.0450(6) Uani 1 1 d .
Cu2 Cu 0.34807(4) 0.06114(3) 0.49808(3) 0.03943(13) Uani 1 1 d .
O3 O 0.2958(2) -0.10153(18) 0.53256(16) 0.0487(6) Uani 1 1 d .
C6 C 0.1722(5) -0.2445(4) 0.5891(4) 0.0579(10) Uani 1 1 d .
F7 F 0.153(2) -0.2535(17) 0.4981(12) 0.107(6) Uani 0.50 1 d P
F8 F 0.060(4) -0.262(3) 0.646(2) 0.092(5) Uani 0.50 1 d P
F9 F 0.2505(14) -0.3370(13) 0.6524(11) 0.114(6) Uani 0.50 1 d P
F7A F 0.058(4) -0.242(3) 0.607(2) 0.119(9) Uani 0.50 1 d P
F8A F 0.2686(10) -0.3403(12) 0.6401(14) 0.092(5) Uani 0.50 1 d P
F9A F 0.196(2) -0.2856(17) 0.4984(15) 0.117(7) Uani 0.50 1 d P
C7 C 0.1991(3) -0.1173(3) 0.5856(2) 0.0412(8) Uani 1 1 d .
C8 C 0.1178(3) -0.0353(3) 0.6404(2) 0.0466(8) Uani 1 1 d .
H8A H 0.0467 -0.0589 0.6763 0.056 Uiso 1 1 calc R
C9 C 0.1387(3) 0.0805(3) 0.6436(2) 0.0393(8) Uani 1 1 d .
C10 C 0.0517(4) 0.1602(3) 0.7123(3) 0.0522(9) Uani 1 1 d .
F10 F -0.0604(2) 0.1314(2) 0.73487(19) 0.0975(8) Uani 1 1 d .
F11 F 0.1127(2) 0.1461(2) 0.80195(17) 0.0865(7) Uani 1 1 d .
F12 F 0.0207(2) 0.28363(19) 0.66925(18) 0.0964(8) Uani 1 1 d .
O4 O 0.2252(2) 0.12939(18) 0.59861(15) 0.0443(5) Uani 1 1 d .
O1A O 0.47291(19) -0.00064(16) 0.39922(14) 0.0369(5) Uani 1 1 d .
N1A N 0.4719(2) 0.0923(2) 0.30426(17) 0.0345(6) Uani 1 1 d .
C1A C 0.4202(3) 0.0510(3) 0.2155(2) 0.0416(8) Uani 1 1 d .
C2A C 0.5166(4) -0.0751(3) 0.2066(3) 0.0751(12) Uani 1 1 d .
H2AA H 0.6034 -0.0630 0.1908 0.113 Uiso 1 1 calc R
H2AB H 0.4856 -0.1054 0.1511 0.113 Uiso 1 1 calc R
H2AC H 0.5222 -0.1376 0.2723 0.113 Uiso 1 1 calc R
C3A C 0.4118(4) 0.1506(3) 0.1136(2) 0.0688(11) Uani 1 1 d .
H3AA H 0.3499 0.2309 0.1201 0.103 Uiso 1 1 calc R
H3AB H 0.3814 0.1215 0.0571 0.103 Uiso 1 1 calc R
H3AC H 0.4987 0.1631 0.0987 0.103 Uiso 1 1 calc R
C4A C 0.2819(4) 0.0348(4) 0.2404(3) 0.0758(12) Uani 1 1 d .
H4AA H 0.2217 0.1164 0.2457 0.114 Uiso 1 1 calc R
H4AB H 0.2865 -0.0270 0.3064 0.114 Uiso 1 1 calc R
H4AC H 0.2500 0.0049 0.1851 0.114 Uiso 1 1 calc R
C5A C 0.4124(3) 0.2103(3) 0.3238(2) 0.0342(7) Uani 1 1 d .
N2A N 0.4295(2) 0.3256(2) 0.26379(18) 0.0366(6) Uani 1 1 d .
O2A O 0.5065(2) 0.33875(18) 0.18882(16) 0.0471(6) Uani 1 1 d .
N3A N 0.3433(2) 0.2267(2) 0.40524(18) 0.0341(6) Uani 1 1 d .
C6A C 0.3157(3) 0.3631(2) 0.4142(2) 0.0380(8) Uani 1 1 d .
C7A C 0.4156(3) 0.3650(3) 0.4942(2) 0.0514(9) Uani 1 1 d .
H7AA H 0.3973 0.3199 0.5629 0.077 Uiso 1 1 calc R
H7AB H 0.4092 0.4528 0.4954 0.077 Uiso 1 1 calc R
H7AC H 0.5043 0.3234 0.4757 0.077 Uiso 1 1 calc R
C8A C 0.1756(3) 0.4102(3) 0.4503(3) 0.0514(9) Uani 1 1 d .
H8AA H 0.1687 0.3632 0.5211 0.077 Uiso 1 1 calc R
H8AB H 0.1132 0.3968 0.4041 0.077 Uiso 1 1 calc R
H8AC H 0.1556 0.5007 0.4487 0.077 Uiso 1 1 calc R
C9A C 0.3366(3) 0.4338(3) 0.3001(2) 0.0379(8) Uani 1 1 d .
C10A C 0.3965(3) 0.5443(3) 0.2909(2) 0.0536(9) Uani 1 1 d .
H10A H 0.4054 0.5813 0.2176 0.080 Uiso 1 1 calc R
H10B H 0.4833 0.5134 0.3263 0.080 Uiso 1 1 calc R
H10C H 0.3394 0.6088 0.3229 0.080 Uiso 1 1 calc R
C11A C 0.2119(3) 0.4739(3) 0.2283(2) 0.0548(10) Uani 1 1 d .
H11A H 0.2306 0.5169 0.1590 0.082 Uiso 1 1 calc R
H11B H 0.1404 0.5315 0.2566 0.082 Uiso 1 1 calc R
H11C H 0.1858 0.3986 0.2238 0.082 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
O1 Cu1 O1 180.0 . 2_665
O1 Cu1 O2 92.81(9) . .
O1 Cu1 O2 87.19(9) 2_665 .
O1 Cu1 O2 87.19(9) . 2_665
O1 Cu1 O2 92.81(9) 2_665 2_665
O2 Cu1 O2 180.0 . 2_665
O1 Cu1 O2A 86.22(8) . .
O1 Cu1 O2A 93.78(8) 2_665 .
O2 Cu1 O2A 75.91(7) . .
O2 Cu1 O2A 104.09(7) 2_665 .
C2 O1 Cu1 124.8(2) . .
F3A C1 F1A 104.4(10) . .
F3A C1 F2 137.3(9) . .
F1A C1 F2 37.6(9) . .
F3A C1 F2A 106.7(12) . .
F1A C1 F2A 107.3(11) . .
F2 C1 F2A 78.8(10) . .
F3A C1 F3 87.0(11) . .
F1A C1 F3 127.7(9) . .
F2 C1 F3 103.3(11) . .
F2A C1 F3 24.6(13) . .
F3A C1 F1 33.7(13) . .
F1A C1 F1 71.7(10) . .
F2 C1 F1 107.9(12) . .
F2A C1 F1 124.4(13) . .
F3 C1 F1 113.4(14) . .
F3A C1 C2 109.8(7) . .
F1A C1 C2 113.3(6) . .
F2 C1 C2 105.4(8) . .
F2A C1 C2 114.8(10) . .
F3 C1 C2 109.9(9) . .
F1 C1 C2 115.9(7) . .
F3A F1 C1 83.2(19) . .
F3A F1 F1A 136(2) . .
C1 F1 F1A 55.4(9) . .
F1A F2 C1 60.0(13) . .
F1A F2 F2A 98.3(17) . .
C1 F2 F2A 47.6(7) . .
F2A F3 C1 78(3) . .
F2A F3 F3A 116(4) . .
C1 F3 F3A 47.4(8) . .
F2 F1A C1 82.4(18) . .
F2 F1A F1 133(2) . .
C1 F1A F1 53.0(7) . .
F3 F2A C1 78(4) . .
F3 F2A F2 131(4) . .
C1 F2A F2 53.6(8) . .
F1 F3A C1 63.1(17) . .
F1 F3A F3 101(2) . .
C1 F3A F3 45.6(7) . .
O1 C2 C3 127.4(3) . .
O1 C2 C1 112.5(3) . .
C3 C2 C1 120.1(3) . .
C4 C3 C2 122.0(3) . .
C4 C3 H3A 119.0 . .
C2 C3 H3A 119.0 . .
O2 C4 C3 127.6(3) . .
O2 C4 C5 112.6(4) . .
C3 C4 C5 119.8(4) . .
F5 C5 F5A 71.0(10) . .
F5 C5 F4 109.3(13) . .
F5A C5 F4 128.6(12) . .
F5 C5 F6 110.4(11) . .
F5A C5 F6 40.9(7) . .
F4 C5 F6 104.2(12) . .
F5 C5 F6A 125.8(13) . .
F5A C5 F6A 109.8(13) . .
F4 C5 F6A 27.0(16) . .
F6 C5 F6A 78.1(12) . .
F5 C5 F4A 33.8(10) . .
F5A C5 F4A 103.5(11) . .
F4 C5 F4A 82.1(13) . .
F6 C5 F4A 138.7(11) . .
F6A C5 F4A 106.3(12) . .
F5 C5 C4 113.5(8) . .
F5A C5 C4 113.5(8) . .
F4 C5 C4 112.6(11) . .
F6 C5 C4 106.4(7) . .
F6A C5 C4 114.5(12) . .
F4A C5 C4 108.4(8) . .
F6A F4 C5 73(3) . .
F6A F4 F4A 117(4) . .
C5 F4 F4A 48.6(10) . .
F4A F5 C5 73(2) . .
F4A F5 F5A 125(3) . .
C5 F5 F5A 54.5(9) . .
F5A F6 C5 68.7(16) . .
F5A F6 F6A 108(2) . .
C5 F6 F6A 49.9(10) . .
F5 F4A C5 73(2) . .
F5 F4A F4 113(3) . .
C5 F4A F4 49.2(9) . .
F6 F5A C5 70.4(18) . .
F6 F5A F5 123(2) . .
C5 F5A F5 54.5(9) . .
F4 F6A C5 80(4) . .
F4 F6A F6 130(5) . .
C5 F6A F6 52.1(8) . .
C4 O2 Cu1 124.3(2) . .
O1A Cu2 O4 177.54(8) . .
O1A Cu2 N3A 81.98(9) . .
O4 Cu2 N3A 96.32(9) . .
O1A Cu2 O3 91.60(8) . .
O4 Cu2 O3 90.73(8) . .
N3A Cu2 O3 151.48(10) . .
O1A Cu2 O1A 82.62(8) . 2_656
O4 Cu2 O1A 96.26(8) . 2_656
N3A Cu2 O1A 107.79(9) . 2_656
O3 Cu2 O1A 98.81(8) . 2_656
C7 O3 Cu2 124.4(2) . .
F7A C6 F9 110.7(16) . .
F7A C6 F7 89(2) . .
F9 C6 F7 120.0(12) . .
F7A C6 F9A 105(2) . .
F9 C6 F9A 100.5(12) . .
F7 C6 F9A 21.1(18) . .
F7A C6 F8A 119.8(15) . .
F9 C6 F8A 10.7(12) . .
F7 C6 F8A 112.5(12) . .
F9A C6 F8A 92.1(12) . .
F7A C6 F8 21(3) . .
F9 C6 F8 92.5(16) . .
F7 C6 F8 107.1(19) . .
F9A C6 F8 119.0(19) . .
F8A C6 F8 102.5(15) . .
F7A C6 C7 112.8(17) . .
F9 C6 C7 112.7(7) . .
F7 C6 C7 109.4(9) . .
F9A C6 C7 114.5(8) . .
F8A C6 C7 111.1(7) . .
F8 C6 C7 114.2(15) . .
F9A F7 C6 93(4) . .
F9A F7 F7A 124(4) . .
C6 F7 F7A 44.6(16) . .
C6 F7A F7 46.3(11) . .
F7 F9A C6 66(3) . .
O3 C7 C8 128.3(3) . .
O3 C7 C6 113.5(3) . .
C8 C7 C6 118.3(3) . .
C7 C8 C9 121.5(3) . .
C7 C8 H8A 119.2 . .
C9 C8 H8A 119.2 . .
O4 C9 C8 128.2(3) . .
O4 C9 C10 113.5(3) . .
C8 C9 C10 118.2(3) . .
F11 C10 F10 106.6(3) . .
F11 C10 F12 105.5(3) . .
F10 C10 F12 106.9(3) . .
F11 C10 C9 111.4(3) . .
F10 C10 C9 113.7(3) . .
F12 C10 C9 112.3(3) . .
C9 O4 Cu2 125.5(2) . .
N1A O1A Cu2 113.92(13) . .
N1A O1A Cu2 116.69(15) . 2_656
Cu2 O1A Cu2 97.38(8) . 2_656
C5A N1A O1A 107.2(2) . .
C5A N1A C1A 120.4(2) . .
O1A N1A C1A 108.8(2) . .
N1A C1A C2A 107.2(2) . .
N1A C1A C3A 110.4(2) . .
C2A C1A C3A 110.1(3) . .
N1A C1A C4A 109.2(3) . .
C2A C1A C4A 110.6(3) . .
C3A C1A C4A 109.2(3) . .
C1A C2A H2AA 109.5 . .
C1A C2A H2AB 109.5 . .
H2AA C2A H2AB 109.5 . .
C1A C2A H2AC 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
C1A C3A H3AA 109.5 . .
C1A C3A H3AB 109.5 . .
H3AA C3A H3AB 109.5 . .
C1A C3A H3AC 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
C1A C4A H4AA 109.5 . .
C1A C4A H4AB 109.5 . .
H4AA C4A H4AB 109.5 . .
C1A C4A H4AC 109.5 . .
H4AA C4A H4AC 109.5 . .
H4AB C4A H4AC 109.5 . .
N3A C5A N1A 123.5(2) . .
N3A C5A N2A 112.2(2) . .
N1A C5A N2A 124.1(3) . .
O2A N2A C5A 127.0(2) . .
O2A N2A C9A 124.4(2) . .
C5A N2A C9A 108.5(2) . .
N2A O2A Cu1 137.28(15) . .
C5A N3A C6A 109.8(2) . .
C5A N3A Cu2 110.33(18) . .
C6A N3A Cu2 137.20(19) . .
N3A C6A C7A 106.8(2) . .
N3A C6A C8A 110.1(2) . .
C7A C6A C8A 110.1(3) . .
N3A C6A C9A 102.5(2) . .
C7A C6A C9A 113.6(2) . .
C8A C6A C9A 113.2(2) . .
C6A C7A H7AA 109.5 . .
C6A C7A H7AB 109.5 . .
H7AA C7A H7AB 109.5 . .
C6A C7A H7AC 109.5 . .
H7AA C7A H7AC 109.5 . .
H7AB C7A H7AC 109.5 . .
C6A C8A H8AA 109.5 . .
C6A C8A H8AB 109.5 . .
H8AA C8A H8AB 109.5 . .
C6A C8A H8AC 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
N2A C9A C10A 111.0(2) . .
N2A C9A C11A 105.3(2) . .
C10A C9A C11A 110.7(2) . .
N2A C9A C6A 99.8(2) . .
C10A C9A C6A 115.9(3) . .
C11A C9A C6A 113.1(3) . .
C9A C10A H10A 109.5 . .
C9A C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
C9A C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C9A C11A H11A 109.5 . .
C9A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C9A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.913(2) .
Cu1 O1 1.913(2) 2_665
Cu1 O2 1.9239(19) .
Cu1 O2 1.9239(19) 2_665
Cu1 O2A 2.7029(19) .
O1 C2 1.259(4) .
C1 F3A 1.334(13) .
C1 F1A 1.235(12) .
C1 F2 1.413(14) .
C1 F2A 1.296(18) .
C1 F3 1.294(17) .
C1 F1 1.198(14) .
C1 C2 1.534(5) .
F1 F3A 0.75(3) .
F1 F1A 1.42(2) .
F2 F1A 0.871(18) .
F2 F2A 1.72(2) .
F3 F2A 0.55(3) .
F3 F3A 1.81(3) .
C2 C3 1.379(4) .
C3 C4 1.370(5) .
C3 H3A 0.9400 .
C4 O2 1.261(4) .
C4 C5 1.535(5) .
C5 F5 1.292(17) .
C5 F5A 1.292(16) .
C5 F4 1.304(18) .
C5 F6 1.306(15) .
C5 F6A 1.27(2) .
C5 F4A 1.293(18) .
F4 F6A 0.60(4) .
F4 F4A 1.71(3) .
F5 F4A 0.75(2) .
F5 F5A 1.50(2) .
F6 F5A 0.908(16) .
F6 F6A 1.62(2) .
Cu2 O1A 1.9209(18) .
Cu2 O4 1.951(2) .
Cu2 N3A 1.960(2) .
Cu2 O3 1.997(2) .
Cu2 O1A 2.199(2) 2_656
O3 C7 1.247(3) .
C6 F7A 1.21(3) .
C6 F9 1.268(13) .
C6 F7 1.248(15) .
C6 F9A 1.364(19) .
C6 F8A 1.314(14) .
C6 F8 1.41(3) .
C6 C7 1.518(5) .
F7 F9A 0.49(4) .
F7 F7A 1.73(4) .
C7 C8 1.384(4) .
C8 C9 1.384(4) .
C8 H8A 0.9400 .
C9 O4 1.255(3) .
C9 C10 1.520(4) .
C10 F11 1.312(4) .
C10 F10 1.315(4) .
C10 F12 1.317(3) .
O1A N1A 1.428(3) .
O1A Cu2 2.199(2) 2_656
N1A C5A 1.373(3) .
N1A C1A 1.514(4) .
C1A C2A 1.516(4) .
C1A C3A 1.520(4) .
C1A C4A 1.532(4) .
C2A H2AA 0.9700 .
C2A H2AB 0.9700 .
C2A H2AC 0.9700 .
C3A H3AA 0.9700 .
C3A H3AB 0.9700 .
C3A H3AC 0.9700 .
C4A H4AA 0.9700 .
C4A H4AB 0.9700 .
C4A H4AC 0.9700 .
C5A N3A 1.294(3) .
C5A N2A 1.405(3) .
N2A O2A 1.265(3) .
N2A C9A 1.491(3) .
N3A C6A 1.503(3) .
C6A C7A 1.514(4) .
C6A C8A 1.520(4) .
C6A C9A 1.567(4) .
C7A H7AA 0.9700 .
C7A H7AB 0.9700 .
C7A H7AC 0.9700 .
C8A H8AA 0.9700 .
C8A H8AB 0.9700 .
C8A H8AC 0.9700 .
C9A C10A 1.518(4) .
C9A C11A 1.536(4) .
C10A H10A 0.9700 .
C10A H10B 0.9700 .
C10A H10C 0.9700 .
C11A H11A 0.9700 .
C11A H11B 0.9700 .
C11A H11C 0.9700 .
