#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306228.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_4306228
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            'C27 H32 Cu F12 N4 O6'
_chemical_formula_weight         800.11
_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)) hexane 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                98.2890(10)
_cell_angle_beta                 111.6520(10)
_cell_angle_gamma                97.466(2)
_cell_formula_units_Z            4
_cell_length_a                   21.2577(16)
_cell_length_b                   13.1431(9)
_cell_length_c                   13.4322(9)
_cell_measurement_reflns_used    9228
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.15
_cell_volume                     3382.5(4)
_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      140(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14613
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         9629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0824P)²+2.9864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                8552
_reflns_number_total             9629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_28.cif
_cod_data_source_block           hex140
_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_database_code               4306228
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 0.0000 0.02117(13) Uani 1 2 d S . .
O1 O 0.43196(9) 0.37082(13) -0.03541(14) 0.0248(4) Uani 1 1 d . . .
C1 C 0.33872(15) 0.2512(2) -0.0416(3) 0.0338(7) Uani 1 1 d . . .
F1 F 0.3796(7) 0.1927(10) 0.0007(14) 0.115(6) Uani 0.50 1 d P . .
F2 F 0.3093(11) 0.2168(17) -0.1519(14) 0.077(5) Uani 0.50 1 d P . .
F3 F 0.2899(9) 0.2437(12) -0.0052(16) 0.049(4) Uani 0.50 1 d P . .
F1A F 0.3769(6) 0.1901(9) 0.0167(8) 0.063(3) Uani 0.50 1 d P . .
F2A F 0.3230(11) 0.2066(14) -0.1378(12) 0.076(5) Uani 0.50 1 d P . .
F3A F 0.2814(10) 0.2405(13) -0.0236(17) 0.060(5) Uani 0.50 1 d P . .
C2 C 0.37930(13) 0.3638(2) -0.0134(2) 0.0244(6) Uani 1 1 d . . .
C3 C 0.35542(14) 0.4434(2) 0.0328(2) 0.0303(6) Uani 1 1 d . . .
H3A H 0.3146 0.4263 0.0454 0.036 Uiso 1 1 calc R . .
C4 C 0.38929(14) 0.5469(2) 0.0609(2) 0.0245(6) Uani 1 1 d . . .
C5 C 0.36114(15) 0.6288(2) 0.1156(3) 0.0337(7) Uani 1 1 d . . .
F4 F 0.35801(11) 0.71271(14) 0.07185(18) 0.0546(5) Uani 1 1 d . . .
F5 F 0.29820(12) 0.59531(16) 0.1083(3) 0.0791(8) Uani 1 1 d . . .
F6 F 0.40189(15) 0.6615(2) 0.21918(17) 0.0894(9) Uani 1 1 d . . .
O2 O 0.44262(9) 0.58464(14) 0.04845(15) 0.0244(4) Uani 1 1 d . . .
Cu2 Cu 0.754718(15) 0.99310(2) 0.52076(3) 0.02243(12) Uani 1 1 d . . .
O3 O 0.67592(9) 1.05500(13) 0.51643(15) 0.0240(4) Uani 1 1 d . . .
C6 C 0.59594(14) 1.1264(2) 0.5685(2) 0.0298(6) Uani 1 1 d . . .
F7 F 0.54666(9) 1.08917(16) 0.46923(16) 0.0565(6) Uani 1 1 d . . .
F8 F 0.56570(10) 1.12662(15) 0.63908(16) 0.0475(5) Uani 1 1 d . . .
F9 F 0.62040(9) 1.22517(13) 0.57269(18) 0.0484(5) Uani 1 1 d . . .
C7 C 0.65302(13) 1.06329(19) 0.5907(2) 0.0235(6) Uani 1 1 d . . .
C8 C 0.67518(15) 1.0262(2) 0.6865(2) 0.0302(6) Uani 1 1 d . . .
H8A H 0.6548 1.0416 0.7377 0.036 Uiso 1 1 calc R . .
C9 C 0.72655(14) 0.9671(2) 0.7100(2) 0.0254(6) Uani 1 1 d . . .
C10 C 0.74427(17) 0.9262(2) 0.8165(3) 0.0380(7) Uani 1 1 d . . .
F10 F 0.73573(12) 0.98836(16) 0.89420(15) 0.0618(6) Uani 1 1 d . . .
F11 F 0.70423(13) 0.83290(16) 0.79718(18) 0.0672(6) Uani 1 1 d . . .
F12 F 0.80804(11) 0.9110(2) 0.85488(18) 0.0725(7) Uani 1 1 d . . .
O4 O 0.75996(9) 0.94048(13) 0.65441(15) 0.0255(4) Uani 1 1 d . . .
O5 O 0.74686(9) 1.04571(13) 0.38680(15) 0.0249(4) Uani 1 1 d . . .
C11 C 0.75446(15) 1.0538(2) 0.2184(2) 0.0332(7) Uani 1 1 d . . .
F13 F 0.68812(10) 1.0555(2) 0.17987(16) 0.0654(6) Uani 1 1 d . . .
F14 F 0.78757(12) 1.15130(14) 0.23336(16) 0.0590(6) Uani 1 1 d . . .
F15 F 0.76635(11) 0.99486(14) 0.14201(14) 0.0487(5) Uani 1 1 d . . .
C12 C 0.77741(13) 1.01654(19) 0.3270(2) 0.0240(6) Uani 1 1 d . . .
C13 C 0.82919(14) 0.9579(2) 0.3493(2) 0.0294(6) Uani 1 1 d . . .
H13A H 0.8481 0.9417 0.2963 0.035 Uiso 1 1 calc R . .
C14 C 0.85389(13) 0.9226(2) 0.4456(2) 0.0246(6) Uani 1 1 d . . .
C15 C 0.91274(15) 0.8627(2) 0.4660(2) 0.0320(7) Uani 1 1 d . . .
F16 F 0.89070(11) 0.76295(15) 0.4601(2) 0.0592(6) Uani 1 1 d . . .
F17 F 0.94185(11) 0.86674(17) 0.39464(18) 0.0572(6) Uani 1 1 d . . .
F18 F 0.96178(10) 0.89927(19) 0.56403(18) 0.0723(7) Uani 1 1 d . . .
O6 O 0.83337(9) 0.93130(13) 0.52301(15) 0.0240(4) Uani 1 1 d . . .
Cu3 Cu 1.0000 1.5000 1.0000 0.01973(13) Uani 1 2 d S . .
O7 O 1.07310(10) 1.62762(16) 1.02765(16) 0.0349(5) Uani 1 1 d . . .
C16 C 1.15029(18) 1.7528(3) 1.0020(3) 0.0442(8) Uani 1 1 d . . .
F19 F 1.19909(12) 1.76629(15) 0.9640(2) 0.0660(6) Uani 1 1 d . . .
F20 F 1.17857(14) 1.79679(19) 1.10726(19) 0.0863(9) Uani 1 1 d . . .
F21 F 1.10433(13) 1.80814(18) 0.9562(3) 0.0922(9) Uani 1 1 d . . .
C17 C 1.11553(14) 1.6391(2) 0.9833(2) 0.0307(7) Uani 1 1 d . . .
C18 C 1.13275(15) 1.5639(2) 0.9209(2) 0.0341(7) Uani 1 1 d . . .
H18A H 1.1646 1.5857 0.8902 0.041 Uiso 1 1 calc R . .
C19 C 1.10541(14) 1.4567(2) 0.9009(2) 0.0319(7) Uani 1 1 d . . .
C20 C 1.12632(18) 1.3819(3) 0.8262(3) 0.0487(9) Uani 1 1 d . . .
F22 F 1.1305(5) 1.2939(7) 0.8568(11) 0.100(5) Uani 0.50 1 d P . .
F23 F 1.1889(4) 1.4150(8) 0.8371(8) 0.077(3) Uani 0.50 1 d P . .
F24 F 1.0839(7) 1.3652(12) 0.7270(8) 0.138(6) Uani 0.50 1 d P . .
F22A F 1.0733(4) 1.3198(9) 0.7519(8) 0.084(4) Uani 0.50 1 d P . .
F23A F 1.1609(7) 1.3172(11) 0.8786(11) 0.142(7) Uani 0.50 1 d P . .
F24A F 1.1608(9) 1.4246(8) 0.7748(12) 0.142(7) Uani 0.50 1 d P . .
O8 O 1.06498(10) 1.41301(16) 0.93593(16) 0.0348(5) Uani 1 1 d . . .
O01 O 0.53742(9) 0.48097(14) 0.18225(15) 0.0264(4) Uani 1 1 d . . .
N1 N 0.59844(11) 0.46665(16) 0.23850(17) 0.0223(5) Uani 1 1 d . . .
C01 C 0.61222(14) 0.35968(19) 0.2549(2) 0.0260(6) Uani 1 1 d . . .
C02 C 0.58384(16) 0.3337(2) 0.3400(3) 0.0367(7) Uani 1 1 d . . .
H02A H 0.5332 0.3195 0.3067 0.055 Uiso 1 1 calc R . .
H02B H 0.6005 0.3933 0.4023 0.055 Uiso 1 1 calc R . .
H02C H 0.5997 0.2716 0.3654 0.055 Uiso 1 1 calc R . .
C03 C 0.57604(15) 0.2792(2) 0.1489(2) 0.0328(7) Uani 1 1 d . . .
H03A H 0.5260 0.2693 0.1276 0.049 Uiso 1 1 calc R . .
H03B H 0.5907 0.2124 0.1591 0.049 Uiso 1 1 calc R . .
H03C H 0.5880 0.3036 0.0914 0.049 Uiso 1 1 calc R . .
C04 C 0.69193(14) 0.3826(2) 0.2995(2) 0.0260(6) Uani 1 1 d . . .
C05 C 0.72059(15) 0.3730(2) 0.2102(2) 0.0316(7) Uani 1 1 d . . .
H05A H 0.7712 0.3892 0.2442 0.047 Uiso 1 1 calc R . .
H05B H 0.7042 0.4224 0.1629 0.047 Uiso 1 1 calc R . .
H05C H 0.7047 0.3013 0.1663 0.047 Uiso 1 1 calc R . .
C06 C 0.72681(16) 0.3230(2) 0.3863(2) 0.0355(7) Uani 1 1 d . . .
H06A H 0.7770 0.3422 0.4099 0.053 Uiso 1 1 calc R . .
H06B H 0.7115 0.2474 0.3558 0.053 Uiso 1 1 calc R . .
H06C H 0.7144 0.3408 0.4492 0.053 Uiso 1 1 calc R . .
N2 N 0.70737(11) 0.49769(16) 0.34827(18) 0.0244(5) Uani 1 1 d . . .
O02 O 0.76813(9) 0.54696(15) 0.41239(16) 0.0325(5) Uani 1 1 d . . .
C07 C 0.65237(13) 0.54227(19) 0.3031(2) 0.0212(6) Uani 1 1 d . . .
C08 C 0.65205(13) 0.65265(19) 0.3239(2) 0.0214(6) Uani 1 1 d . . .
C09 C 0.59694(13) 0.7017(2) 0.2793(2) 0.0232(6) Uani 1 1 d . . .
H09A H 0.5519 0.6683 0.2280 0.028 Uiso 1 1 calc R . .
N3 N 0.61898(11) 0.80393(16) 0.32176(17) 0.0229(5) Uani 1 1 d . . .
C010 C 0.58116(15) 0.8897(2) 0.3019(2) 0.0323(7) Uani 1 1 d . . .
H01A H 0.5584 0.8982 0.3540 0.039 Uiso 1 1 calc R . .
H01B H 0.6149 0.9556 0.3178 0.039 Uiso 1 1 calc R . .
C011 C 0.52854(18) 0.8757(2) 0.1901(3) 0.0467(9) Uani 1 1 d . . .
H01C H 0.4926 0.8129 0.1749 0.056 Uiso 1 1 calc R . .
H01D H 0.5502 0.8641 0.1368 0.056 Uiso 1 1 calc R . .
C012 C 0.49507(18) 0.9719(3) 0.1760(3) 0.0476(8) Uani 1 1 d . . .
H01E H 0.4802 0.9894 0.2371 0.057 Uiso 1 1 calc R . .
H01F H 0.5304 1.0321 0.1817 0.057 Uiso 1 1 calc R . .
C013 C 0.4348(2) 0.9591(3) 0.0713(4) 0.0859(16) Uani 1 1 d . . .
H01G H 0.4160 1.0233 0.0697 0.129 Uiso 1 1 calc R . .
H01H H 0.3993 0.9000 0.0647 0.129 Uiso 1 1 calc R . .
H01I H 0.4492 0.9454 0.0101 0.129 Uiso 1 1 calc R . .
N4 N 0.68630(11) 0.82685(16) 0.39490(18) 0.0249(5) Uani 1 1 d . . .
C014 C 0.70613(13) 0.73521(19) 0.3948(2) 0.0236(6) Uani 1 1 d . . .
H01J H 0.7513 0.7265 0.4372 0.028 Uiso 1 1 calc R . .
O03 O 0.96082(8) 1.51608(13) 0.84429(14) 0.0229(4) Uani 1 1 d . . .
N5 N 0.89654(11) 1.52382(16) 0.79279(17) 0.0218(5) Uani 1 1 d . . .
C015 C 0.87700(14) 1.62730(19) 0.7721(2) 0.0239(6) Uani 1 1 d . . .
C016 C 0.89896(15) 1.6512(2) 0.6803(2) 0.0328(7) Uani 1 1 d . . .
H01K H 0.9494 1.6704 0.7087 0.049 Uiso 1 1 calc R . .
H01L H 0.8789 1.7096 0.6524 0.049 Uiso 1 1 calc R . .
H01M H 0.8826 1.5890 0.6208 0.049 Uiso 1 1 calc R . .
C017 C 0.91361(14) 1.7134(2) 0.8743(2) 0.0295(6) Uani 1 1 d . . .
H01N H 0.9633 1.7276 0.8912 0.044 Uiso 1 1 calc R . .
H01O H 0.9057 1.6909 0.9359 0.044 Uiso 1 1 calc R . .
H01P H 0.8954 1.7773 0.8618 0.044 Uiso 1 1 calc R . .
C018 C 0.79773(13) 1.59610(19) 0.7356(2) 0.0243(6) Uani 1 1 d . . .
C019 C 0.77376(14) 1.6060(2) 0.8299(2) 0.0295(6) Uani 1 1 d . . .
H01Q H 0.7233 1.5851 0.8007 0.044 Uiso 1 1 calc R . .
H01R H 0.7879 1.6789 0.8706 0.044 Uiso 1 1 calc R . .
H01S H 0.7946 1.5603 0.8790 0.044 Uiso 1 1 calc R . .
C020 C 0.75550(15) 1.6475(2) 0.6458(2) 0.0332(7) Uani 1 1 d . . .
H02D H 0.7062 1.6233 0.6276 0.050 Uiso 1 1 calc R . .
H02E H 0.7654 1.6285 0.5806 0.050 Uiso 1 1 calc R . .
H02F H 0.7677 1.7239 0.6714 0.050 Uiso 1 1 calc R . .
N6 N 0.78641(11) 1.48045(16) 0.69137(17) 0.0235(5) Uani 1 1 d . . .
O04 O 0.72713(9) 1.42543(14) 0.63156(16) 0.0309(5) Uani 1 1 d . . .
C021 C 0.84511(13) 1.44278(19) 0.7326(2) 0.0209(6) Uani 1 1 d . . .
C022 C 0.85066(13) 1.33483(19) 0.7110(2) 0.0210(6) Uani 1 1 d . . .
C023 C 0.91022(14) 1.2943(2) 0.7481(2) 0.0246(6) Uani 1 1 d . . .
H02G H 0.9552 1.3327 0.7947 0.030 Uiso 1 1 calc R . .
N7 N 0.89287(11) 1.19203(17) 0.70666(18) 0.0253(5) Uani 1 1 d . . .
C024 C 0.93903(15) 1.1164(2) 0.7265(2) 0.0327(7) Uani 1 1 d . . .
H02H H 0.9185 1.0540 0.6658 0.039 Uiso 1 1 calc R . .
H02I H 0.9837 1.1486 0.7262 0.039 Uiso 1 1 calc R . .
C025 C 0.9517(3) 1.0829(4) 0.8304(4) 0.0828(16) Uani 1 1 d . . .
H02J H 0.9069 1.0542 0.8324 0.099 Uiso 1 1 calc R . .
H02K H 0.9745 1.1448 0.8914 0.099 Uiso 1 1 calc R . .
C026 C 0.9973(2) 0.9989(4) 0.8481(4) 0.0772(14) Uani 1 1 d . . .
H02L H 0.9972 0.9706 0.9125 0.093 Uiso 1 1 calc R . .
H02M H 0.9773 0.9403 0.7833 0.093 Uiso 1 1 calc R . .
C027 C 1.0684(2) 1.0410(4) 0.8655(4) 0.0827(15) Uani 1 1 d . . .
H02N H 1.0951 0.9851 0.8754 0.124 Uiso 1 1 calc R . .
H02O H 1.0890 1.0975 0.9310 0.124 Uiso 1 1 calc R . .
H02P H 1.0688 1.0686 0.8017 0.124 Uiso 1 1 calc R . .
N8 N 0.82399(11) 1.16033(16) 0.64225(18) 0.0249(5) Uani 1 1 d . . .
C028 C 0.79890(13) 1.24743(19) 0.6453(2) 0.0227(6) Uani 1 1 d . . .
H02Q H 0.7518 1.2503 0.6078 0.027 Uiso 1 1 calc R . .
C1A C 0.91727(19) 1.2736(3) 0.4807(3) 0.0536(9) Uani 1 1 d . . .
H1AA H 0.8816 1.2459 0.5050 0.080 Uiso 1 1 calc R . .
H1AB H 0.9586 1.2448 0.5138 0.080 Uiso 1 1 calc R . .
H1AC H 0.9000 1.2536 0.4008 0.080 Uiso 1 1 calc R . .
C2A C 0.93517(18) 1.3918(3) 0.5157(3) 0.0534(9) Uani 1 1 d . . .
H2AA H 0.8929 1.4202 0.4834 0.064 Uiso 1 1 calc R . .
H2AB H 0.9514 1.4113 0.5964 0.064 Uiso 1 1 calc R . .
C3A C 0.98963(18) 1.4414(3) 0.4821(3) 0.0507(9) Uani 1 1 d . . .
H3AA H 0.9726 1.4229 0.4012 0.061 Uiso 1 1 calc R . .
H3AB H 1.0312 1.4109 0.5124 0.061 Uiso 1 1 calc R . .
C1B C 0.57000(19) 0.7402(3) 0.5355(3) 0.0562(10) Uani 1 1 d . . .
H1BA H 0.5581 0.7972 0.4967 0.084 Uiso 1 1 calc R . .
H1BB H 0.6150 0.7273 0.5386 0.084 Uiso 1 1 calc R . .
H1BC H 0.5722 0.7600 0.6100 0.084 Uiso 1 1 calc R . .
C2B C 0.51592(17) 0.6422(3) 0.4757(3) 0.0515(9) Uani 1 1 d . . .
H2BA H 0.5133 0.6244 0.3999 0.062 Uiso 1 1 calc R . .
H2BB H 0.4706 0.6570 0.4713 0.062 Uiso 1 1 calc R . .
C3B C 0.52857(16) 0.5475(3) 0.5277(3) 0.0441(8) Uani 1 1 d . . .
H3BA H 0.5720 0.5290 0.5266 0.053 Uiso 1 1 calc R . .
H3BB H 0.5349 0.5669 0.6053 0.053 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 180.0 . 2_665 ?
O1 Cu1 O2 91.86(7) . . ?
O1 Cu1 O2 88.14(7) 2_665 . ?
O1 Cu1 O2 88.14(7) . 2_665 ?
O1 Cu1 O2 91.86(7) 2_665 2_665 ?
O2 Cu1 O2 179.999(2) . 2_665 ?
O1 Cu1 O01 86.66(7) . . ?
O1 Cu1 O01 93.34(7) 2_665 . ?
O2 Cu1 O01 80.87(7) . . ?
O2 Cu1 O01 99.13(7) 2_665 . ?
O1 Cu1 O01 93.34(7) . 2_665 ?
O1 Cu1 O01 86.66(7) 2_665 2_665 ?
O2 Cu1 O01 99.14(7) . 2_665 ?
O2 Cu1 O01 80.86(7) 2_665 2_665 ?
O01 Cu1 O01 180.0 . 2_665 ?
C2 O1 Cu1 124.76(17) . . ?
F2A C1 F1 95.5(14) . . ?
F2A C1 F3 116.6(12) . . ?
F1 C1 F3 108.3(11) . . ?
F2A C1 F3A 107.0(13) . . ?
F1 C1 F3A 114.9(10) . . ?
F3 C1 F3A 10.5(18) . . ?
F2A C1 F1A 103.4(12) . . ?
F1 C1 F1A 10.4(13) . . ?
F3 C1 F1A 98.4(10) . . ?
F3A C1 F1A 105.6(10) . . ?
F2A C1 F2 14(2) . . ?
F1 C1 F2 109.4(12) . . ?
F3 C1 F2 108.0(13) . . ?
F3A C1 F2 97.7(13) . . ?
F1A C1 F2 116.8(11) . . ?
F2A C1 C2 113.2(8) . . ?
F1 C1 C2 109.1(7) . . ?
F3 C1 C2 112.3(8) . . ?
F3A C1 C2 115.4(8) . . ?
F1A C1 C2 111.3(5) . . ?
F2 C1 C2 109.6(9) . . ?
O1 C2 C3 128.2(2) . . ?
O1 C2 C1 113.3(2) . . ?
C3 C2 C1 118.4(2) . . ?
C4 C3 C2 121.9(3) . . ?
O2 C4 C3 128.2(3) . . ?
O2 C4 C5 113.4(2) . . ?
C3 C4 C5 118.5(2) . . ?
F6 C5 F5 108.5(3) . . ?
F6 C5 F4 106.3(3) . . ?
F5 C5 F4 105.5(3) . . ?
F6 C5 C4 110.2(2) . . ?
F5 C5 C4 113.8(2) . . ?
F4 C5 C4 112.0(2) . . ?
C4 O2 Cu1 124.28(17) . . ?
O3 Cu2 O6 179.21(7) . . ?
O3 Cu2 O5 86.77(7) . . ?
O6 Cu2 O5 92.46(7) . . ?
O3 Cu2 O4 91.79(7) . . ?
O6 Cu2 O4 88.97(7) . . ?
O5 Cu2 O4 178.45(7) . . ?
O3 Cu2 N8 84.98(7) . . ?
O6 Cu2 N8 95.26(7) . . ?
O5 Cu2 N8 93.09(7) . . ?
O4 Cu2 N8 87.34(7) . . ?
O3 Cu2 N4 95.54(7) . . ?
O6 Cu2 N4 84.19(7) . . ?
O5 Cu2 N4 85.41(7) . . ?
O4 Cu2 N4 94.17(7) . . ?
N8 Cu2 N4 178.38(7) . . ?
C7 O3 Cu2 125.29(17) . . ?
F9 C6 F8 107.1(2) . . ?
F9 C6 F7 107.1(2) . . ?
F8 C6 F7 107.0(2) . . ?
F9 C6 C7 110.7(2) . . ?
F8 C6 C7 113.6(2) . . ?
F7 C6 C7 111.0(2) . . ?
O3 C7 C8 128.1(2) . . ?
O3 C7 C6 112.5(2) . . ?
C8 C7 C6 119.4(2) . . ?
C7 C8 C9 121.7(3) . . ?
O4 C9 C8 128.5(3) . . ?
O4 C9 C10 114.7(2) . . ?
C8 C9 C10 116.7(2) . . ?
F12 C10 F10 108.2(3) . . ?
F12 C10 F11 105.8(3) . . ?
F10 C10 F11 107.7(3) . . ?
F12 C10 C9 111.9(2) . . ?
F10 C10 C9 113.3(2) . . ?
F11 C10 C9 109.6(3) . . ?
C9 O4 Cu2 123.58(17) . . ?
C12 O5 Cu2 123.42(17) . . ?
F13 C11 F15 107.7(2) . . ?
F13 C11 F14 106.7(2) . . ?
F15 C11 F14 107.7(2) . . ?
F13 C11 C12 111.4(2) . . ?
F15 C11 C12 113.1(2) . . ?
F14 C11 C12 110.1(2) . . ?
O5 C12 C13 127.9(3) . . ?
O5 C12 C11 114.0(2) . . ?
C13 C12 C11 118.1(2) . . ?
C14 C13 C12 122.1(3) . . ?
O6 C14 C13 128.5(3) . . ?
O6 C14 C15 112.5(2) . . ?
C13 C14 C15 119.1(2) . . ?
F16 C15 F18 107.0(3) . . ?
F16 C15 F17 106.8(2) . . ?
F18 C15 F17 107.2(3) . . ?
F16 C15 C14 110.9(2) . . ?
F18 C15 C14 111.4(2) . . ?
F17 C15 C14 113.2(2) . . ?
C14 O6 Cu2 124.09(17) . . ?
O03 Cu3 O03 179.998(2) 2_787 . ?
O03 Cu3 O7 86.74(7) 2_787 2_787 ?
O03 Cu3 O7 93.26(7) . 2_787 ?
O03 Cu3 O7 93.26(7) 2_787 . ?
O03 Cu3 O7 86.74(7) . . ?
O7 Cu3 O7 179.998(1) 2_787 . ?
O03 Cu3 O8 80.58(7) 2_787 2_787 ?
O03 Cu3 O8 99.42(7) . 2_787 ?
O7 Cu3 O8 84.74(8) 2_787 2_787 ?
O7 Cu3 O8 95.26(8) . 2_787 ?
O03 Cu3 O8 99.42(7) 2_787 . ?
O03 Cu3 O8 80.58(7) . . ?
O7 Cu3 O8 95.26(7) 2_787 . ?
O7 Cu3 O8 84.74(8) . . ?
O8 Cu3 O8 179.999(2) 2_787 . ?
C17 O7 Cu3 127.94(19) . . ?
F19 C16 F21 107.7(3) . . ?
F19 C16 F20 107.0(3) . . ?
F21 C16 F20 105.7(3) . . ?
F19 C16 C17 114.5(3) . . ?
F21 C16 C17 110.3(3) . . ?
F20 C16 C17 111.2(3) . . ?
O7 C17 C18 128.7(3) . . ?
O7 C17 C16 113.3(3) . . ?
C18 C17 C16 118.0(3) . . ?
C17 C18 C19 123.0(3) . . ?
O8 C19 C18 128.0(3) . . ?
O8 C19 C20 114.3(3) . . ?
C18 C19 C20 117.7(3) . . ?
F24 C20 F22A 35.4(7) . . ?
F24 C20 F22 109.2(9) . . ?
F22A C20 F22 77.4(7) . . ?
F24 C20 F23 111.7(8) . . ?
F22A C20 F23 135.0(6) . . ?
F22 C20 F23 101.7(6) . . ?
F24 C20 F24A 74.6(8) . . ?
F22A C20 F24A 105.8(8) . . ?
F22 C20 F24A 126.6(8) . . ?
F23 C20 F24A 39.0(7) . . ?
F24 C20 F23A 128.7(8) . . ?
F22A C20 F23A 102.5(8) . . ?
F22 C20 F23A 27.5(7) . . ?
F23 C20 F23A 76.1(8) . . ?
F24A C20 F23A 108.4(9) . . ?
F24 C20 C19 111.6(6) . . ?
F22A C20 C19 110.8(5) . . ?
F22 C20 C19 110.9(6) . . ?
F23 C20 C19 111.2(5) . . ?
F24A C20 C19 116.7(5) . . ?
F23A C20 C19 111.6(7) . . ?
F23A F22 C20 78.3(16) . . ?
F23A F22 F22A 124(2) . . ?
C20 F22 F22A 51.1(5) . . ?
F24A F23 C20 71.4(11) . . ?
F24A F23 F23A 115.0(14) . . ?
C20 F23 F23A 52.4(5) . . ?
F22A F24 C20 72.7(12) . . ?
F22A F24 F24A 119.9(16) . . ?
C20 F24 F24A 53.8(6) . . ?
F24 F22A C20 71.9(13) . . ?
F24 F22A F22 118.4(15) . . ?
C20 F22A F22 51.5(5) . . ?
F22 F23A C20 74.2(16) . . ?
F22 F23A F23 122(2) . . ?
C20 F23A F23 51.5(6) . . ?
F23 F24A C20 69.5(10) . . ?
F23 F24A F24 118.8(14) . . ?
C20 F24A F24 51.6(6) . . ?
C19 O8 Cu3 122.10(19) . . ?
N1 O01 Cu1 123.97(14) . . ?
O01 N1 C07 125.4(2) . . ?
O01 N1 C01 121.9(2) . . ?
C07 N1 C01 111.7(2) . . ?
N1 C01 C03 110.9(2) . . ?
N1 C01 C02 105.7(2) . . ?
C03 C01 C02 110.4(2) . . ?
N1 C01 C04 100.21(19) . . ?
C03 C01 C04 115.3(2) . . ?
C02 C01 C04 113.4(2) . . ?
N2 C04 C06 110.3(2) . . ?
N2 C04 C05 105.7(2) . . ?
C06 C04 C05 110.7(2) . . ?
N2 C04 C01 100.4(2) . . ?
C06 C04 C01 114.9(2) . . ?
C05 C04 C01 113.9(2) . . ?
O02 N2 C07 125.7(2) . . ?
O02 N2 C04 122.2(2) . . ?
C07 N2 C04 111.4(2) . . ?
N1 C07 N2 108.6(2) . . ?
N1 C07 C08 125.9(2) . . ?
N2 C07 C08 125.5(2) . . ?
C09 C08 C014 104.1(2) . . ?
C09 C08 C07 127.4(2) . . ?
C014 C08 C07 128.5(2) . . ?
N3 C09 C08 107.4(2) . . ?
C09 N3 N4 112.0(2) . . ?
C09 N3 C010 129.2(2) . . ?
N4 N3 C010 118.8(2) . . ?
C011 C010 N3 115.1(2) . . ?
C010 C011 C012 111.1(3) . . ?
C013 C012 C011 114.8(3) . . ?
C014 N4 N3 104.8(2) . . ?
C014 N4 Cu2 125.24(17) . . ?
N3 N4 Cu2 129.43(15) . . ?
N4 C014 C08 111.6(2) . . ?
N5 O03 Cu3 123.35(14) . . ?
O03 N5 C021 124.5(2) . . ?
O03 N5 C015 121.76(19) . . ?
C021 N5 C015 112.0(2) . . ?
N5 C015 C017 111.1(2) . . ?
N5 C015 C016 105.7(2) . . ?
C017 C015 C016 110.6(2) . . ?
N5 C015 C018 99.51(19) . . ?
C017 C015 C018 115.2(2) . . ?
C016 C015 C018 113.7(2) . . ?
N6 C018 C020 109.4(2) . . ?
N6 C018 C019 106.1(2) . . ?
C020 C018 C019 111.0(2) . . ?
N6 C018 C015 100.36(19) . . ?
C020 C018 C015 114.9(2) . . ?
C019 C018 C015 114.1(2) . . ?
O04 N6 C021 125.4(2) . . ?
O04 N6 C018 122.5(2) . . ?
C021 N6 C018 111.8(2) . . ?
N5 C021 N6 108.0(2) . . ?
N5 C021 C022 126.5(2) . . ?
N6 C021 C022 125.4(2) . . ?
C023 C022 C028 104.2(2) . . ?
C023 C022 C021 126.9(2) . . ?
C028 C022 C021 128.8(2) . . ?
N7 C023 C022 107.4(2) . . ?
C023 N7 N8 112.3(2) . . ?
C023 N7 C024 126.5(2) . . ?
N8 N7 C024 121.2(2) . . ?
C025 C024 N7 113.2(3) . . ?
C024 C025 C026 113.0(3) . . ?
C027 C026 C025 112.4(4) . . ?
C028 N8 N7 104.5(2) . . ?
C028 N8 Cu2 122.51(17) . . ?
N7 N8 Cu2 132.43(15) . . ?
N8 C028 C022 111.6(2) . . ?
C3A C2A C1A 113.3(3) . . ?
C2A C3A C3A 115.0(4) . 2_786 ?
C1B C2B C3B 114.7(3) . . ?
C3B C3B C2B 114.1(3) 2_666 . ?
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 1.9551(17) . ?
Cu1 O1 1.9551(17) 2_665 ?
Cu1 O2 1.9694(18) . ?
Cu1 O2 1.9694(18) 2_665 ?
Cu1 O01 2.3408(18) . ?
Cu1 O01 2.3408(18) 2_665 ?
O1 C2 1.254(3) . ?
C1 F2A 1.240(13) . ?
C1 F1 1.267(12) . ?
C1 F3 1.299(14) . ?
C1 F3A 1.322(15) . ?
C1 F1A 1.340(11) . ?
C1 F2 1.356(17) . ?
C1 C2 1.531(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.381(4) . ?
C4 O2 1.256(3) . ?
C4 C5 1.523(4) . ?
C5 F6 1.309(4) . ?
C5 F5 1.316(4) . ?
C5 F4 1.320(3) . ?
Cu2 O3 1.9409(17) . ?
Cu2 O6 1.9440(17) . ?
Cu2 O5 1.9775(18) . ?
Cu2 O4 1.9859(18) . ?
Cu2 N8 2.452(2) . ?
Cu2 N4 2.458(2) . ?
O3 C7 1.258(3) . ?
C6 F9 1.319(3) . ?
C6 F8 1.327(3) . ?
C6 F7 1.328(3) . ?
C6 C7 1.522(4) . ?
C7 C8 1.382(4) . ?
C8 C9 1.391(4) . ?
C9 O4 1.251(3) . ?
C9 C10 1.535(4) . ?
C10 F12 1.314(4) . ?
C10 F10 1.313(3) . ?
C10 F11 1.330(4) . ?
O5 C12 1.255(3) . ?
C11 F13 1.315(3) . ?
C11 F15 1.316(3) . ?
C11 F14 1.328(3) . ?
C11 C12 1.533(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.379(4) . ?
C14 O6 1.264(3) . ?
C14 C15 1.525(4) . ?
C15 F16 1.314(3) . ?
C15 F18 1.314(4) . ?
C15 F17 1.323(3) . ?
Cu3 O03 2.0000(18) 2_787 ?
Cu3 O03 2.0001(18) . ?
Cu3 O7 2.021(2) 2_787 ?
Cu3 O7 2.021(2) . ?
Cu3 O8 2.227(2) 2_787 ?
Cu3 O8 2.227(2) . ?
O7 C17 1.257(3) . ?
C16 F19 1.317(4) . ?
C16 F21 1.316(4) . ?
C16 F20 1.320(4) . ?
C16 C17 1.519(4) . ?
C17 C18 1.376(4) . ?
C18 C19 1.399(4) . ?
C19 O8 1.240(3) . ?
C19 C20 1.526(5) . ?
C20 F24 1.271(10) . ?
C20 F22A 1.276(9) . ?
C20 F22 1.285(8) . ?
C20 F23 1.292(9) . ?
C20 F24A 1.307(10) . ?
C20 F23A 1.308(12) . ?
F22 F23A 0.616(17) . ?
F22 F22A 1.601(15) . ?
F23 F24A 0.868(17) . ?
F23 F23A 1.603(17) . ?
F24 F22A 0.774(15) . ?
F24 F24A 1.562(17) . ?
O01 N1 1.292(3) . ?
N1 C07 1.333(3) . ?
N1 C01 1.503(3) . ?
C01 C03 1.511(4) . ?
C01 C02 1.536(4) . ?
C01 C04 1.545(4) . ?
C04 N2 1.500(3) . ?
C04 C06 1.517(4) . ?
C04 C05 1.530(4) . ?
N2 O02 1.277(3) . ?
N2 C07 1.355(3) . ?
C07 C08 1.439(4) . ?
C08 C09 1.392(4) . ?
C08 C014 1.405(4) . ?
C09 N3 1.330(3) . ?
N3 N4 1.367(3) . ?
N3 C010 1.468(3) . ?
C010 C011 1.471(4) . ?
C011 C012 1.532(4) . ?
C012 C013 1.481(5) . ?
N4 C014 1.327(3) . ?
O03 N5 1.309(3) . ?
N5 C021 1.334(3) . ?
N5 C015 1.507(3) . ?
C015 C017 1.518(4) . ?
C015 C016 1.529(4) . ?
C015 C018 1.550(4) . ?
C018 N6 1.504(3) . ?
C018 C020 1.520(4) . ?
C018 C019 1.525(4) . ?
N6 O04 1.267(3) . ?
N6 C021 1.356(3) . ?
C021 C022 1.436(4) . ?
C022 C023 1.386(4) . ?
C022 C028 1.404(4) . ?
C023 N7 1.325(3) . ?
N7 N8 1.367(3) . ?
N7 C024 1.469(3) . ?
C024 C025 1.465(5) . ?
C025 C026 1.548(5) . ?
C026 C027 1.459(6) . ?
N8 C028 1.326(3) . ?
C1A C2A 1.510(5) . ?
C2A C3A 1.498(5) . ?
C3A C3A 1.501(7) 2_786 ?
C1B C2B 1.503(5) . ?
C2B C3B 1.520(5) . ?
C3B C3B 1.503(7) 2_666 ?
