#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306238.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_4306238
loop_
_publ_author_name
'Victor I. Ovcharenko'
'Galina V. Romanenko'
'Ksenia Yu. Maryunina'
'Artem S. Bogomyakov'
'Elena V. Gorelik'
_publ_section_title
;
Thermally Induced Magnetic Anomalies in Solvates of the
Bis(hexafluoroacetylacetonate)copper(II) Complex with Pyrazolyl-Substituted
Nitronyl Nitroxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9537
_journal_page_last               9552
_journal_paper_doi               10.1021/ic8011074
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C28 H34 Cu F12 N4 O6'
_chemical_formula_weight         814.13
_chemical_name_systematic
; 
 catena-(bis(m2-4,4,5,5-Tetramethyl-2-
 (1-butylpyrazole-4-yl)-4,5-dihydro-1H-
 imidazol-3-oxide-1-oxyl)-tetrakis(1,
 1,1,5,5,5-hexafluoropentan-2,4-
 dionato)-di-copper(ii)) octane solvate
;
_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_method           SHELXL-97
_cell_angle_alpha                99.156(2)
_cell_angle_beta                 95.855(2)
_cell_angle_gamma                113.210(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9007(17)
_cell_length_b                   13.296(2)
_cell_length_c                   13.410(2)
_cell_measurement_reflns_used    6648
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.56
_cell_volume                     1734.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      145(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13445
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         4981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.401
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1166P)²+0.0906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                4446
_reflns_number_total             4981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_38.cif
_cod_data_source_block           C8an_145
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1734.4(5)
_cod_database_code               4306238
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.5000 0.02356(18) Uani 1 2 d S . .
O1 O 0.36692(18) 0.47124(14) 0.37496(14) 0.0337(5) Uani 1 1 d . . .
C1 C 0.2047(3) 0.4847(2) 0.2582(2) 0.0404(7) Uani 1 1 d . . .
F1 F 0.2934(16) 0.5477(16) 0.2014(13) 0.095(5) Uani 0.50 1 d P . .
F2 F 0.116(2) 0.5122(16) 0.2425(14) 0.071(4) Uani 0.50 1 d P . .
F3 F 0.1540(11) 0.3770(10) 0.2119(7) 0.044(2) Uani 0.50 1 d P . .
F1A F 0.2906(10) 0.5252(14) 0.2004(10) 0.052(2) Uani 0.50 1 d P . .
F2A F 0.1013(18) 0.5303(14) 0.2565(13) 0.054(2) Uani 0.50 1 d P . .
F3A F 0.1447(15) 0.3782(12) 0.2198(11) 0.113(6) Uani 0.50 1 d P . .
C2 C 0.2760(3) 0.5063(2) 0.3672(2) 0.0314(6) Uani 1 1 d . . .
C3 C 0.2360(3) 0.5622(2) 0.4454(2) 0.0362(7) Uani 1 1 d . . .
H3A H 0.1653 0.5846 0.4283 0.040(8) Uiso 1 1 calc R . .
C4 C 0.2966(3) 0.5861(2) 0.5476(2) 0.0341(7) Uani 1 1 d . . .
C5 C 0.2498(4) 0.6515(3) 0.6269(3) 0.0513(9) Uani 1 1 d . . .
F4 F 0.1617(11) 0.6834(8) 0.5941(9) 0.085(4) Uani 0.50 1 d P . .
F5 F 0.3638(9) 0.7520(9) 0.6728(7) 0.073(3) Uani 0.50 1 d P . .
F6 F 0.2230(14) 0.6055(13) 0.7036(10) 0.077(4) Uani 0.50 1 d P . .
F4A F 0.2429(15) 0.6184(15) 0.7133(11) 0.089(5) Uani 0.50 1 d P . .
F5A F 0.3090(14) 0.7539(8) 0.6354(9) 0.136(5) Uani 0.50 1 d P . .
F6A F 0.1132(13) 0.6254(9) 0.5961(10) 0.094(4) Uani 0.50 1 d P . .
O2 O 0.3871(2) 0.56054(16) 0.58521(15) 0.0364(5) Uani 1 1 d . . .
Cu2 Cu 1.0000 1.0000 1.0000 0.02872(19) Uani 1 2 d S . .
O3 O 0.96891(19) 0.85800(15) 1.04359(14) 0.0316(5) Uani 1 1 d . . .
C6 C 0.9712(4) 0.6832(3) 1.0462(3) 0.0478(8) Uani 1 1 d . . .
F7 F 0.8397(15) 0.6462(11) 1.0572(12) 0.103(6) Uani 0.50 1 d P . .
F8 F 0.9843(17) 0.6045(14) 0.9859(10) 0.055(3) Uani 0.50 1 d P . .
F9 F 1.0486(14) 0.7021(14) 1.1442(12) 0.078(4) Uani 0.50 1 d P . .
F7A F 0.9966(13) 0.6926(11) 1.1398(9) 0.060(3) Uani 0.50 1 d P . .
F8A F 0.8386(12) 0.6368(10) 1.0221(11) 0.077(4) Uani 0.50 1 d P . .
F9A F 1.0129(19) 0.6104(15) 1.0017(11) 0.087(5) Uani 0.50 1 d P . .
C7 C 1.0237(3) 0.7951(2) 1.0123(2) 0.0333(6) Uani 1 1 d . . .
C8 C 1.1275(3) 0.8166(2) 0.9543(2) 0.0369(7) Uani 1 1 d . . .
H8A H 1.1585 0.7603 0.9342 0.043(8) Uiso 1 1 calc R . .
C9 C 1.1854(3) 0.9174(2) 0.9257(2) 0.0302(7) Uani 1 1 d . . .
C10 C 1.3060(3) 0.9392(3) 0.8699(3) 0.0412(8) Uani 1 1 d . . .
F10 F 1.266(3) 0.942(2) 0.782(2) 0.077(8) Uani 0.50 1 d P . .
F11 F 1.4080(18) 1.0406(19) 0.9104(17) 0.072(5) Uani 0.50 1 d P . .
F12 F 1.3555(14) 0.8647(18) 0.8717(18) 0.051(3) Uani 0.50 1 d P . .
F10A F 1.3442(19) 0.854(2) 0.8552(19) 0.076(5) Uani 0.50 1 d P . .
F11A F 1.281(3) 0.9531(18) 0.770(2) 0.050(2) Uani 0.50 1 d P . .
F12A F 1.4106(17) 1.0257(19) 0.9242(16) 0.072(5) Uani 0.50 1 d P . .
O4 O 1.15285(18) 0.99883(15) 0.93907(14) 0.0302(4) Uani 1 1 d . . .
O01 O 0.59020(18) 0.67403(17) 0.48303(14) 0.0374(5) Uani 1 1 d . . .
N1 N 0.7169(2) 0.72656(19) 0.47463(17) 0.0337(6) Uani 1 1 d . . .
C01 C 0.7573(3) 0.7447(2) 0.3728(2) 0.0334(6) Uani 1 1 d . . .
C02 C 0.6842(3) 0.6373(2) 0.2899(2) 0.0403(7) Uani 1 1 d . . .
H02A H 0.5875 0.6210 0.2744 0.072(12) Uiso 1 1 calc R . .
H02B H 0.6946 0.5750 0.3144 0.061(10) Uiso 1 1 calc R . .
H02C H 0.7234 0.6470 0.2277 0.038(8) Uiso 1 1 calc R . .
C03 C 0.7158(3) 0.8360(3) 0.3471(2) 0.0471(8) Uani 1 1 d . . .
H03A H 0.6168 0.8051 0.3279 0.057(10) Uiso 1 1 calc R . .
H03B H 0.7573 0.8633 0.2897 0.059(11) Uiso 1 1 calc R . .
H03C H 0.7467 0.8982 0.4072 0.065(11) Uiso 1 1 calc R . .
C04 C 0.9127(3) 0.7838(2) 0.4022(2) 0.0332(6) Uani 1 1 d . . .
C05 C 0.9588(3) 0.6885(2) 0.3920(2) 0.0387(7) Uani 1 1 d . . .
H05A H 1.0575 0.7197 0.4138 0.055(10) Uiso 1 1 calc R . .
H05B H 0.9339 0.6475 0.3203 0.044(8) Uiso 1 1 calc R . .
H05C H 0.9145 0.6374 0.4355 0.057(10) Uiso 1 1 calc R . .
C06 C 0.9973(3) 0.8751(2) 0.3506(2) 0.0419(7) Uani 1 1 d . . .
H06A H 1.0939 0.8952 0.3736 0.049(9) Uiso 1 1 calc R . .
H06B H 0.9786 0.9413 0.3692 0.033(7) Uiso 1 1 calc R . .
H06C H 0.9739 0.8475 0.2759 0.033(7) Uiso 1 1 calc R . .
N2 N 0.9338(2) 0.83035(19) 0.51472(17) 0.0317(6) Uani 1 1 d . . .
O02 O 1.0518(2) 0.89128(17) 0.56848(16) 0.0386(5) Uani 1 1 d . . .
C07 C 0.8180(3) 0.7891(2) 0.5530(2) 0.0302(6) Uani 1 1 d . . .
C08 C 0.8077(3) 0.8115(2) 0.6595(2) 0.0288(6) Uani 1 1 d . B .
C09 C 0.9097(3) 0.8777(2) 0.7442(2) 0.0299(6) Uani 1 1 d . . .
H09A H 1.0027 0.9165 0.7404 0.036(8) Uiso 1 1 calc R . .
N4 N 0.7249(2) 0.81283(18) 0.80212(17) 0.0319(5) Uani 1 1 d . B .
N3 N 0.8599(2) 0.87942(18) 0.83101(16) 0.0308(5) Uani 1 1 d . . .
C041 C 0.6362(3) 0.7909(2) 0.8783(2) 0.0396(7) Uani 1 1 d . . .
H04A H 0.5528 0.7994 0.8535 0.047 Uiso 1 1 calc R A 1
H04B H 0.6829 0.8472 0.9432 0.047 Uiso 1 1 calc R A 1
C042 C 0.5982(15) 0.6775(12) 0.8985(12) 0.089(5) Uani 0.50 1 d P B 1
H04C H 0.6812 0.6649 0.9135 0.107 Uiso 0.50 1 calc PR B 1
H04D H 0.5397 0.6211 0.8363 0.107 Uiso 0.50 1 calc PR B 1
C043 C 0.518(2) 0.6607(13) 0.9943(14) 0.104(5) Uani 0.50 1 d P B 1
H04E H 0.5192 0.5941 1.0179 0.125 Uiso 0.50 1 calc PR B 1
H04F H 0.5680 0.7267 1.0516 0.125 Uiso 0.50 1 calc PR B 1
C044 C 0.3843(13) 0.6470(12) 0.9719(10) 0.117(5) Uani 0.50 1 d P B 1
H04G H 0.3453 0.6436 1.0347 0.175 Uiso 0.50 1 calc PR B 1
H04H H 0.3315 0.5773 0.9206 0.175 Uiso 0.50 1 calc PR B 1
H04I H 0.3817 0.7105 0.9448 0.175 Uiso 0.50 1 calc PR B 1
C04C C 0.5446(9) 0.6700(9) 0.8651(7) 0.035(2) Uani 0.50 1 d P B 2
H04C H 0.6004 0.6273 0.8727 0.042 Uiso 0.50 1 calc PR B 2
H04D H 0.4902 0.6417 0.7948 0.042 Uiso 0.50 1 calc PR B 2
C04B C 0.4520(10) 0.6498(8) 0.9401(7) 0.047(2) Uani 0.50 1 d P B 2
H04P H 0.4022 0.6976 0.9357 0.057 Uiso 0.50 1 calc PR B 2
H04O H 0.3843 0.5707 0.9196 0.057 Uiso 0.50 1 calc PR B 2
C04A C 0.5174(11) 0.6716(9) 1.0500(6) 0.063(3) Uani 0.50 1 d P B 2
H04U H 0.4517 0.6720 1.0947 0.094 Uiso 0.50 1 calc PR B 2
H04I H 0.5959 0.7446 1.0678 0.094 Uiso 0.50 1 calc PR B 2
H04V H 0.5472 0.6126 1.0592 0.094 Uiso 0.50 1 calc PR B 2
C010 C 0.6893(3) 0.7715(2) 0.7009(2) 0.0332(6) Uani 1 1 d . . .
H01A H 0.6004 0.7239 0.6640 0.025(7) Uiso 1 1 calc R B .
C1S C 0.6618(5) 1.0467(4) 0.7754(4) 0.0808(13) Uani 1 1 d . . .
H1SA H 0.6720 1.0635 0.8504 0.121 Uiso 1 1 calc R . .
H1SB H 0.7469 1.0487 0.7561 0.121 Uiso 1 1 calc R . .
H1SC H 0.5887 0.9720 0.7471 0.121 Uiso 1 1 calc R . .
C2S C 0.6277(5) 1.1323(5) 0.7334(4) 0.0949(16) Uani 1 1 d . . .
H2SA H 0.6992 1.2078 0.7659 0.114 Uiso 1 1 calc R . .
H2SB H 0.5411 1.1290 0.7527 0.114 Uiso 1 1 calc R . .
C3S C 0.6145(5) 1.1169(5) 0.6185(4) 0.0894(14) Uani 1 1 d . . .
H3SA H 0.5915 1.1764 0.5977 0.107 Uiso 1 1 calc R . .
H3SB H 0.7040 1.1278 0.6003 0.107 Uiso 1 1 calc R . .
C4S C 0.5106(5) 1.0052(5) 0.5570(4) 0.0950(15) Uani 1 1 d . . .
H4SA H 0.5384 0.9461 0.5726 0.114 Uiso 1 1 calc R . .
H4SB H 0.4227 0.9909 0.5797 0.114 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
_geom_angle_publ_flag
O1 Cu1 O1 179.999(1) . 2_666 ?
O1 Cu1 O2 91.10(8) . 2_666 ?
O1 Cu1 O2 88.90(8) 2_666 2_666 ?
O1 Cu1 O2 88.90(8) . . ?
O1 Cu1 O2 91.10(8) 2_666 . ?
O2 Cu1 O2 179.999(2) 2_666 . ?
O1 Cu1 O01 93.70(7) . 2_666 ?
O1 Cu1 O01 86.30(7) 2_666 2_666 ?
O2 Cu1 O01 81.48(7) 2_666 2_666 ?
O2 Cu1 O01 98.52(7) . 2_666 ?
O1 Cu1 O01 86.30(7) . . ?
O1 Cu1 O01 93.70(7) 2_666 . ?
O2 Cu1 O01 98.52(7) 2_666 . ?
O2 Cu1 O01 81.48(7) . . ?
O01 Cu1 O01 180.0 2_666 . ?
C2 O1 Cu1 126.73(18) . . ?
F2 C1 F3 105.3(11) . . ?
F2 C1 F1 99.5(13) . . ?
F3 C1 F1 109.2(9) . . ?
F2 C1 F3A 101.6(12) . . ?
F3 C1 F3A 6.7(10) . . ?
F1 C1 F3A 115.6(11) . . ?
F2 C1 F1A 108.1(12) . . ?
F3 C1 F1A 99.1(9) . . ?
F1 C1 F1A 11.5(14) . . ?
F3A C1 F1A 105.7(10) . . ?
F2 C1 F2A 9.7(14) . . ?
F3 C1 F2A 112.6(8) . . ?
F1 C1 F2A 102.2(10) . . ?
F3A C1 F2A 108.3(10) . . ?
F1A C1 F2A 111.9(9) . . ?
F2 C1 C2 119.4(8) . . ?
F3 C1 C2 112.1(5) . . ?
F1 C1 C2 110.4(7) . . ?
F3A C1 C2 110.1(7) . . ?
F1A C1 C2 110.8(6) . . ?
F2A C1 C2 110.0(7) . . ?
O1 C2 C3 128.0(3) . . ?
O1 C2 C1 113.9(3) . . ?
C3 C2 C1 118.1(3) . . ?
O1 C2 Cu1 33.07(12) . . ?
C3 C2 Cu1 95.18(18) . . ?
C1 C2 Cu1 146.3(2) . . ?
C4 C3 C2 121.9(3) . . ?
O2 C4 C3 128.4(3) . . ?
O2 C4 C5 113.6(3) . . ?
C3 C4 C5 118.0(3) . . ?
O2 C4 Cu1 35.34(14) . . ?
C3 C4 Cu1 93.67(18) . . ?
C5 C4 Cu1 147.6(2) . . ?
F5A C5 F4 73.4(8) . . ?
F5A C5 F6 123.3(9) . . ?
F4 C5 F6 113.3(9) . . ?
F5A C5 F4A 115.1(10) . . ?
F4 C5 F4A 118.3(10) . . ?
F6 C5 F4A 10.0(14) . . ?
F5A C5 F6A 105.3(8) . . ?
F4 C5 F6A 32.5(6) . . ?
F6 C5 F6A 90.5(9) . . ?
F4A C5 F6A 98.7(9) . . ?
F5A C5 F5 32.2(8) . . ?
F4 C5 F5 104.1(7) . . ?
F6 C5 F5 101.7(9) . . ?
F4A C5 F5 91.8(9) . . ?
F6A C5 F5 133.6(6) . . ?
F5A C5 C4 112.5(6) . . ?
F4 C5 C4 117.2(6) . . ?
F6 C5 C4 112.2(7) . . ?
F4A C5 C4 114.1(8) . . ?
F6A C5 C4 109.7(6) . . ?
F5 C5 C4 106.6(5) . . ?
F6A F4 C5 83.1(17) . . ?
F6A F4 F5A 134(2) . . ?
C5 F4 F5A 52.5(6) . . ?
F5A F5 C5 61.2(12) . . ?
F5 F5A C5 86.6(17) . . ?
F5 F5A F4 137(2) . . ?
C5 F5A F4 54.1(6) . . ?
F4 F6A C5 64.4(16) . . ?
C4 O2 Cu1 124.11(19) . . ?
O4 Cu2 O4 179.998(2) . 2_777 ?
O4 Cu2 O3 92.20(8) . . ?
O4 Cu2 O3 87.80(8) 2_777 . ?
O4 Cu2 O3 87.80(8) . 2_777 ?
O4 Cu2 O3 92.20(8) 2_777 2_777 ?
O3 Cu2 O3 179.999(1) . 2_777 ?
O4 Cu2 N3 85.03(7) . . ?
O4 Cu2 N3 94.97(8) 2_777 . ?
O3 Cu2 N3 85.93(7) . . ?
O3 Cu2 N3 94.07(7) 2_777 . ?
O4 Cu2 N3 94.97(8) . 2_777 ?
O4 Cu2 N3 85.03(7) 2_777 2_777 ?
O3 Cu2 N3 94.07(7) . 2_777 ?
O3 Cu2 N3 85.93(7) 2_777 2_777 ?
N3 Cu2 N3 179.999(1) . 2_777 ?
C7 O3 Cu2 123.51(18) . . ?
F7A C6 F8 119.1(10) . . ?
F7A C6 F9 21.4(11) . . ?
F8 C6 F9 108.3(10) . . ?
F7A C6 F9A 107.9(10) . . ?
F8 C6 F9A 14.7(12) . . ?
F9 C6 F9A 94.6(10) . . ?
F7A C6 F7 85.7(9) . . ?
F8 C6 F7 107.9(10) . . ?
F9 C6 F7 106.9(10) . . ?
F9A C6 F7 118.3(10) . . ?
F7A C6 F8A 105.1(10) . . ?
F8 C6 F8A 93.7(10) . . ?
F9 C6 F8A 125.9(9) . . ?
F9A C6 F8A 106.6(10) . . ?
F7 C6 F8A 20.1(11) . . ?
F7A C6 C7 113.9(7) . . ?
F8 C6 C7 113.6(9) . . ?
F9 C6 C7 106.7(8) . . ?
F9A C6 C7 114.4(9) . . ?
F7 C6 C7 113.2(6) . . ?
F8A C6 C7 108.3(7) . . ?
O3 C7 C8 128.0(3) . . ?
O3 C7 C6 114.1(3) . . ?
C8 C7 C6 117.9(2) . . ?
O3 C7 Cu2 35.13(12) . . ?
C8 C7 Cu2 93.22(17) . . ?
C6 C7 Cu2 148.8(2) . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 Cu2 60.45(15) . . ?
C7 C8 Cu2 61.36(15) . . ?
O4 C9 C8 128.6(3) . . ?
O4 C9 C10 112.5(3) . . ?
C8 C9 C10 118.9(3) . . ?
O4 C9 Cu2 33.96(12) . . ?
C8 C9 Cu2 94.71(18) . . ?
C10 C9 Cu2 146.4(2) . . ?
F10 C10 F11 105.9(18) . . ?
F10 C10 F10A 102.5(16) . . ?
F11 C10 F10A 114.6(13) . . ?
F10 C10 F12 111.8(16) . . ?
F11 C10 F12 107.5(13) . . ?
F10A C10 F12 10(2) . . ?
F10 C10 F12A 118.2(18) . . ?
F11 C10 F12A 13(2) . . ?
F10A C10 F12A 106.3(14) . . ?
F12 C10 F12A 98.1(14) . . ?
F10 C10 F11A 8(2) . . ?
F11 C10 F11A 98.6(15) . . ?
F10A C10 F11A 102.2(13) . . ?
F12 C10 F11A 110.9(13) . . ?
F12A C10 F11A 110.6(16) . . ?
F10 C10 C9 106.8(14) . . ?
F11 C10 C9 111.9(8) . . ?
F10A C10 C9 114.0(10) . . ?
F12 C10 C9 112.8(9) . . ?
F12A C10 C9 109.2(10) . . ?
F11A C10 C9 114.1(11) . . ?
C9 O4 Cu2 124.73(19) . . ?
N1 O01 Cu1 123.55(16) . . ?
O01 N1 C07 124.8(2) . . ?
O01 N1 C01 121.7(2) . . ?
C07 N1 C01 112.0(2) . . ?
O01 N1 Cu1 35.95(12) . . ?
C07 N1 Cu1 118.86(18) . . ?
C01 N1 Cu1 122.29(15) . . ?
N1 C01 C02 110.9(2) . . ?
N1 C01 C03 105.8(2) . . ?
C02 C01 C03 110.2(2) . . ?
N1 C01 C04 99.9(2) . . ?
C02 C01 C04 115.3(2) . . ?
C03 C01 C04 113.9(2) . . ?
N2 C04 C06 109.6(2) . . ?
N2 C04 C05 106.2(2) . . ?
C06 C04 C05 110.8(2) . . ?
N2 C04 C01 100.2(2) . . ?
C06 C04 C01 114.7(2) . . ?
C05 C04 C01 114.3(2) . . ?
O02 N2 C07 125.1(2) . . ?
O02 N2 C04 122.2(2) . . ?
C07 N2 C04 112.2(2) . . ?
N1 C07 N2 107.9(2) . . ?
N1 C07 C08 126.8(2) . . ?
N2 C07 C08 125.3(2) . . ?
C010 C08 C09 104.4(2) . . ?
C010 C08 C07 126.5(2) . . ?
C09 C08 C07 129.1(2) . . ?
N3 C09 C08 111.4(2) . . ?
C010 N4 N3 112.2(2) . . ?
C010 N4 C041 126.9(2) . . ?
N3 N4 C041 120.9(2) . . ?
C09 N3 N4 105.0(2) . . ?
C09 N3 Cu2 122.94(17) . . ?
N4 N3 Cu2 131.80(15) . . ?
C04C C041 N4 113.4(5) . . ?
C04C C041 C042 25.8(6) . . ?
N4 C041 C042 112.4(6) . . ?
C041 C042 C043 111.8(10) . . ?
C044 C043 C042 114.3(17) . . ?
C041 C04C C04B 112.8(8) . . ?
C04A C04B C04C 115.9(8) . . ?
N4 C010 C08 106.9(2) . . ?
C1S C2S C3S 114.0(5) . . ?
C4S C3S C2S 115.6(4) . . ?
C4S C4S C3S 115.1(6) 2_676 . ?
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 1.9811(19) . ?
Cu1 O1 1.9812(19) 2_666 ?
Cu1 O2 2.060(2) 2_666 ?
Cu1 O2 2.060(2) . ?
Cu1 O01 2.189(2) 2_666 ?
Cu1 O01 2.189(2) . ?
O1 C2 1.253(3) . ?
C1 F2 1.170(17) . ?
C1 F3 1.329(11) . ?
C1 F1 1.390(17) . ?
C1 F3A 1.291(14) . ?
C1 F1A 1.285(12) . ?
C1 F2A 1.476(14) . ?
C1 C2 1.510(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.388(4) . ?
C4 O2 1.250(4) . ?
C4 C5 1.521(4) . ?
C5 F5A 1.236(10) . ?
C5 F4 1.261(11) . ?
C5 F6 1.281(12) . ?
C5 F4A 1.302(13) . ?
C5 F6A 1.389(13) . ?
C5 F5 1.408(10) . ?
F4 F6A 0.751(15) . ?
F4 F5A 1.493(16) . ?
F5 F5A 0.752(17) . ?
Cu2 O4 1.9334(18) . ?
Cu2 O4 1.9335(18) 2_777 ?
Cu2 O3 1.9771(18) . ?
Cu2 O3 1.9771(18) 2_777 ?
Cu2 N3 2.499(2) . ?
Cu2 N3 2.499(2) 2_777 ?
O3 C7 1.252(3) . ?
C6 F7A 1.233(13) . ?
C6 F8 1.281(17) . ?
C6 F9 1.416(15) . ?
C6 F9A 1.311(18) . ?
C6 F7 1.353(15) . ?
C6 F8A 1.309(12) . ?
C6 C7 1.531(4) . ?
C7 C8 1.401(4) . ?
C8 C9 1.374(4) . ?
C9 O4 1.258(3) . ?
C9 C10 1.531(4) . ?
C10 F10 1.23(3) . ?
C10 F11 1.35(2) . ?
C10 F10A 1.34(2) . ?
C10 F12 1.304(18) . ?
C10 F12A 1.297(18) . ?
C10 F11A 1.40(3) . ?
O01 N1 1.306(3) . ?
N1 C07 1.332(3) . ?
N1 C01 1.504(3) . ?
C01 C02 1.525(4) . ?
C01 C03 1.528(4) . ?
C01 C04 1.549(4) . ?
C04 N2 1.495(4) . ?
C04 C06 1.522(4) . ?
C04 C05 1.528(4) . ?
N2 O02 1.278(3) . ?
N2 C07 1.354(4) . ?
C07 C08 1.437(4) . ?
C08 C010 1.399(4) . ?
C08 C09 1.398(4) . ?
C09 N3 1.335(3) . ?
N4 C010 1.335(3) . ?
N4 N3 1.359(3) . ?
N4 C041 1.462(3) . ?
C041 C04C 1.490(12) . ?
C041 C042 1.477(14) . ?
C042 C043 1.620(18) . ?
C043 C044 1.39(2) . ?
C04C C04B 1.477(15) . ?
C04B C04A 1.501(12) . ?
C1S C2S 1.497(6) . ?
C2S C3S 1.507(7) . ?
C3S C4S 1.504(7) . ?
C4S C4S 1.498(10) 2_676 ?
