#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306225.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_4306225
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                98.38(3)
_cell_angle_beta                 111.40(3)
_cell_angle_gamma                97.49(3)
_cell_formula_units_Z            4
_cell_length_a                   21.178(4)
_cell_length_b                   13.130(3)
_cell_length_c                   13.393(3)
_cell_measurement_temperature    110(2)
_cell_volume                     3361.6(16)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       17
_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       -13
_diffrn_reflns_number            14504
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0025(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   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         9585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0780P)²+2.7721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                8665
_reflns_number_total             9585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_25.cif
_cod_data_source_block           hex110
_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        3361.6(12)
_cod_database_code               4306225
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 0.01634(14) Uani 1 2 d S . .
O1 O 0.43155(9) 0.37039(14) -0.03641(15) 0.0190(4) Uani 1 1 d . . .
C1 C 0.33739(15) 0.2507(2) -0.0441(2) 0.0249(7) Uani 1 1 d . . .
F1 F 0.37704(11) 0.19101(15) 0.0106(2) 0.0649(7) Uani 1 1 d . . .
F2 F 0.31635(13) 0.20962(17) -0.14898(17) 0.0665(8) Uani 1 1 d . . .
F3 F 0.28267(10) 0.24225(14) -0.01908(18) 0.0433(5) Uani 1 1 d . . .
C2 C 0.37819(13) 0.3635(2) -0.0158(2) 0.0178(6) Uani 1 1 d . . .
C3 C 0.35354(15) 0.4436(2) 0.0288(2) 0.0229(6) Uani 1 1 d . . .
H3A H 0.3174(15) 0.428(2) 0.040(2) 0.016(7) Uiso 1 1 d . . .
C4 C 0.38783(14) 0.5471(2) 0.0585(2) 0.0188(6) Uani 1 1 d . . .
C5 C 0.35968(15) 0.6297(2) 0.1141(2) 0.0248(6) Uani 1 1 d . . .
F4 F 0.35744(10) 0.71404(13) 0.07020(16) 0.0381(5) Uani 1 1 d . . .
F5 F 0.29575(11) 0.59515(14) 0.1059(2) 0.0551(6) Uani 1 1 d . . .
F6 F 0.40009(12) 0.66129(18) 0.21859(16) 0.0590(6) Uani 1 1 d . . .
O2 O 0.44224(9) 0.58464(14) 0.04770(15) 0.0191(4) Uani 1 1 d . . .
Cu2 Cu 0.755318(15) 0.99293(2) 0.52360(3) 0.01693(12) Uani 1 1 d . . .
O3 O 0.67586(9) 1.05430(13) 0.51887(15) 0.0185(4) Uani 1 1 d . . .
C6 C 0.59529(14) 1.1259(2) 0.5708(2) 0.0228(6) Uani 1 1 d . . .
F7 F 0.54568(9) 1.08766(15) 0.47113(15) 0.0405(5) Uani 1 1 d . . .
F8 F 0.56485(9) 1.12673(14) 0.64209(15) 0.0348(4) Uani 1 1 d . . .
F9 F 0.62029(9) 1.22494(13) 0.57430(16) 0.0347(4) Uani 1 1 d . . .
C7 C 0.65260(13) 1.0627(2) 0.5934(2) 0.0185(6) Uani 1 1 d . . .
C8 C 0.67411(15) 1.0249(2) 0.6888(2) 0.0233(6) Uani 1 1 d . . .
H8A H 0.6552(14) 1.036(2) 0.736(2) 0.015(7) Uiso 1 1 d . . .
C9 C 0.72588(14) 0.9659(2) 0.7126(2) 0.0201(6) Uani 1 1 d . . .
C10 C 0.74278(16) 0.9241(2) 0.8189(3) 0.0289(7) Uani 1 1 d . . .
F10 F 0.73440(12) 0.98745(15) 0.89726(15) 0.0482(5) Uani 1 1 d . . .
F11 F 0.70110(11) 0.83126(15) 0.79874(17) 0.0491(5) Uani 1 1 d . . .
F12 F 0.80632(10) 0.90725(18) 0.85697(16) 0.0511(6) Uani 1 1 d . . .
O4 O 0.75975(9) 0.93958(14) 0.65705(15) 0.0199(4) Uani 1 1 d . . .
O5 O 0.74745(9) 1.04576(13) 0.38935(15) 0.0191(4) Uani 1 1 d . . .
C11 C 0.75393(15) 1.0523(2) 0.2191(2) 0.0252(7) Uani 1 1 d . . .
F13 F 0.68679(9) 1.05104(18) 0.18044(15) 0.0484(5) Uani 1 1 d . . .
F14 F 0.78571(11) 1.15109(13) 0.23340(15) 0.0435(5) Uani 1 1 d . . .
F15 F 0.76715(10) 0.99394(14) 0.14283(14) 0.0358(4) Uani 1 1 d . . .
C12 C 0.77766(13) 1.0158(2) 0.3286(2) 0.0186(6) Uani 1 1 d . . .
C13 C 0.82962(15) 0.9572(2) 0.3504(2) 0.0222(6) Uani 1 1 d . . .
H13A H 0.8477(14) 0.942(2) 0.303(2) 0.016(7) Uiso 1 1 d . . .
C14 C 0.85464(14) 0.9221(2) 0.4470(2) 0.0193(6) Uani 1 1 d . . .
C15 C 0.91384(15) 0.8626(2) 0.4668(2) 0.0257(7) Uani 1 1 d . . .
F16 F 0.89201(10) 0.76252(14) 0.46233(19) 0.0457(5) Uani 1 1 d . . .
F17 F 0.94264(10) 0.86604(16) 0.39423(17) 0.0456(5) Uani 1 1 d . . .
F18 F 0.96354(10) 0.90057(18) 0.56476(17) 0.0568(6) Uani 1 1 d . . .
O6 O 0.83447(9) 0.93139(13) 0.52528(15) 0.0187(4) Uani 1 1 d . . .
Cu3 Cu 1.0000 1.5000 1.0000 0.01570(14) Uani 1 2 d S . .
O7 O 1.07370(10) 1.62840(17) 1.02764(16) 0.0297(5) Uani 1 1 d . . .
C16 C 1.15078(17) 1.7541(3) 1.0004(3) 0.0350(8) Uani 1 1 d . . .
F19 F 1.20024(11) 1.76677(15) 0.96291(19) 0.0505(6) Uani 1 1 d . . .
F20 F 1.17829(13) 1.79868(18) 1.10624(18) 0.0677(7) Uani 1 1 d . . .
F21 F 1.10391(12) 1.80867(17) 0.9527(2) 0.0723(8) Uani 1 1 d . . .
C17 C 1.11596(14) 1.6398(2) 0.9825(2) 0.0257(7) Uani 1 1 d . . .
C18 C 1.13327(15) 1.5641(2) 0.9196(3) 0.0275(7) Uani 1 1 d . . .
H18A H 1.1639(16) 1.586(2) 0.886(3) 0.032(8) Uiso 1 1 d . . .
C19 C 1.10586(14) 1.4568(2) 0.8992(2) 0.0264(7) Uani 1 1 d . . .
C20 C 1.12594(16) 1.3823(2) 0.8230(3) 0.0349(8) Uani 1 1 d . . .
F22 F 1.14036(19) 1.2983(2) 0.8628(3) 0.1087(12) Uani 1 1 d . . .
F23 F 1.17962(19) 1.4193(2) 0.8092(4) 0.1356(18) Uani 1 1 d . . .
F24 F 1.07484(16) 1.3445(3) 0.7328(2) 0.1280(16) Uani 1 1 d . . .
O8 O 1.06535(10) 1.41314(16) 0.93536(17) 0.0296(5) Uani 1 1 d . . .
O01 O 0.53648(9) 0.48117(14) 0.18272(15) 0.0200(4) Uani 1 1 d . . .
N1 N 0.59743(11) 0.46574(16) 0.23901(18) 0.0169(5) Uani 1 1 d . . .
C01 C 0.61047(14) 0.3584(2) 0.2555(2) 0.0191(6) Uani 1 1 d . . .
C02 C 0.58153(18) 0.3322(3) 0.3398(3) 0.0267(7) Uani 1 1 d . . .
H02A H 0.5344(18) 0.335(2) 0.311(3) 0.028(8) Uiso 1 1 d . . .
H02B H 0.6022(16) 0.377(3) 0.402(3) 0.028(9) Uiso 1 1 d . . .
H02C H 0.5875(15) 0.265(3) 0.351(2) 0.024(8) Uiso 1 1 d . . .
C03 C 0.57440(17) 0.2783(2) 0.1490(3) 0.0239(6) Uani 1 1 d . . .
H03A H 0.5894(17) 0.300(3) 0.100(3) 0.035(9) Uiso 1 1 d . . .
H03B H 0.5265(19) 0.269(3) 0.131(3) 0.035(9) Uiso 1 1 d . . .
H03C H 0.5865(15) 0.215(3) 0.159(2) 0.025(8) Uiso 1 1 d . . .
C04 C 0.69071(14) 0.3807(2) 0.3004(2) 0.0198(6) Uani 1 1 d . . .
C05 C 0.71959(17) 0.3711(2) 0.2112(3) 0.0237(6) Uani 1 1 d . . .
H05A H 0.7666(18) 0.396(2) 0.244(3) 0.032(9) Uiso 1 1 d . . .
H05B H 0.6962(16) 0.410(2) 0.154(3) 0.028(8) Uiso 1 1 d . . .
H05C H 0.7138(16) 0.305(3) 0.181(3) 0.031(9) Uiso 1 1 d . . .
C06 C 0.72483(17) 0.3204(2) 0.3869(3) 0.0257(7) Uani 1 1 d . . .
H06A H 0.7148(15) 0.337(2) 0.452(3) 0.029(8) Uiso 1 1 d . . .
H06B H 0.7735(19) 0.336(3) 0.406(3) 0.038(9) Uiso 1 1 d . . .
H06C H 0.7086(16) 0.248(3) 0.354(3) 0.032(9) Uiso 1 1 d . . .
N2 N 0.70643(11) 0.49578(16) 0.34973(18) 0.0186(5) Uani 1 1 d . . .
O02 O 0.76750(9) 0.54481(15) 0.41432(16) 0.0250(4) Uani 1 1 d . . .
C07 C 0.65184(13) 0.5415(2) 0.3045(2) 0.0161(6) Uani 1 1 d . . .
C08 C 0.65190(13) 0.6521(2) 0.3251(2) 0.0170(6) Uani 1 1 d . . .
C09 C 0.59716(14) 0.7020(2) 0.2804(2) 0.0169(6) Uani 1 1 d . . .
H09A H 0.5530(14) 0.673(2) 0.233(2) 0.009(6) Uiso 1 1 d . . .
N3 N 0.62000(11) 0.80446(16) 0.32308(18) 0.0168(5) Uani 1 1 d . . .
C010 C 0.58290(15) 0.8914(2) 0.3037(2) 0.0214(6) Uani 1 1 d . . .
H01A H 0.6172(15) 0.950(2) 0.310(2) 0.024(8) Uiso 1 1 d . . .
H01B H 0.5633(16) 0.903(2) 0.349(3) 0.027(9) Uiso 1 1 d . . .
C011 C 0.52765(17) 0.8749(2) 0.1911(3) 0.0289(7) Uani 1 1 d . . .
H01C H 0.490(2) 0.813(3) 0.184(3) 0.063(12) Uiso 1 1 d . . .
H01D H 0.5468(16) 0.860(2) 0.137(3) 0.030(8) Uiso 1 1 d . . .
C012 C 0.49633(17) 0.9725(2) 0.1771(3) 0.0285(7) Uani 1 1 d . . .
H01E H 0.4851(17) 0.996(3) 0.238(3) 0.042(10) Uiso 1 1 d . . .
H01F H 0.5353(17) 1.032(3) 0.183(3) 0.034(9) Uiso 1 1 d . . .
C013 C 0.4356(2) 0.9598(3) 0.0694(4) 0.0538(11) Uani 1 1 d . . .
H01G H 0.418(2) 1.025(3) 0.062(3) 0.064(12) Uiso 1 1 d . . .
H01H H 0.397(3) 0.906(4) 0.067(4) 0.085(16) Uiso 1 1 d . . .
H01I H 0.448(3) 0.942(4) 0.007(5) 0.11(2) Uiso 1 1 d . . .
N4 N 0.68741(11) 0.82652(17) 0.39652(18) 0.0189(5) Uani 1 1 d . . .
C014 C 0.70652(15) 0.7343(2) 0.3964(2) 0.0182(6) Uani 1 1 d . . .
H01J H 0.7482(14) 0.7307(19) 0.435(2) 0.007(6) Uiso 1 1 d . . .
O03 O 0.96106(9) 1.51680(14) 0.84475(14) 0.0180(4) Uani 1 1 d . . .
N5 N 0.89652(11) 1.52467(16) 0.79392(18) 0.0168(5) Uani 1 1 d . . .
C015 C 0.87694(14) 1.6279(2) 0.7730(2) 0.0191(6) Uani 1 1 d . . .
C016 C 0.89863(17) 1.6516(3) 0.6806(3) 0.0249(6) Uani 1 1 d . . .
H01K H 0.9472(15) 1.652(2) 0.700(2) 0.016(7) Uiso 1 1 d . . .
H01L H 0.8875(15) 1.715(3) 0.665(2) 0.023(8) Uiso 1 1 d . . .
H01M H 0.8749(15) 1.604(2) 0.615(3) 0.024(8) Uiso 1 1 d . . .
C017 C 0.91392(16) 1.7146(2) 0.8752(3) 0.0232(6) Uani 1 1 d . . .
H01N H 0.9631(19) 1.725(3) 0.896(3) 0.037(9) Uiso 1 1 d . . .
H01O H 0.9056(16) 1.697(3) 0.933(3) 0.033(9) Uiso 1 1 d . . .
H01P H 0.8979(15) 1.778(3) 0.860(3) 0.027(8) Uiso 1 1 d . . .
C018 C 0.79739(14) 1.5969(2) 0.7377(2) 0.0189(6) Uani 1 1 d . . .
C019 C 0.77376(16) 1.6073(2) 0.8323(3) 0.0228(6) Uani 1 1 d . . .
H01Q H 0.7247(17) 1.577(2) 0.808(3) 0.028(8) Uiso 1 1 d . . .
H01R H 0.7778(15) 1.675(3) 0.863(3) 0.023(8) Uiso 1 1 d . . .
H01S H 0.7988(16) 1.575(2) 0.888(3) 0.025(8) Uiso 1 1 d . . .
C020 C 0.75492(16) 1.6485(2) 0.6480(3) 0.0251(6) Uani 1 1 d . . .
H02D H 0.7066(18) 1.626(2) 0.635(3) 0.037(9) Uiso 1 1 d . . .
H02E H 0.7630(14) 1.629(2) 0.583(3) 0.021(7) Uiso 1 1 d . . .
H02F H 0.7671(15) 1.723(3) 0.669(3) 0.029(8) Uiso 1 1 d . . .
N6 N 0.78618(11) 1.48102(17) 0.69342(18) 0.0179(5) Uani 1 1 d . . .
O04 O 0.72630(9) 1.42557(14) 0.63361(16) 0.0245(4) Uani 1 1 d . . .
C021 C 0.84476(13) 1.4432(2) 0.7341(2) 0.0162(6) Uani 1 1 d . . .
C022 C 0.85056(13) 1.3350(2) 0.7123(2) 0.0176(6) Uani 1 1 d . . .
C023 C 0.91058(15) 1.2951(2) 0.7488(2) 0.0191(6) Uani 1 1 d . . .
H02G H 0.9541(15) 1.327(2) 0.789(2) 0.011(7) Uiso 1 1 d . . .
N7 N 0.89323(11) 1.19232(17) 0.70765(18) 0.0199(5) Uani 1 1 d . . .
C024 C 0.94015(16) 1.1175(2) 0.7281(3) 0.0261(7) Uani 1 1 d . . .
H02H H 0.9868(18) 1.153(3) 0.736(3) 0.036(9) Uiso 1 1 d . . .
H02I H 0.9253(18) 1.068(3) 0.669(3) 0.046(11) Uiso 1 1 d . . .
C025 C 0.9469(2) 1.0758(3) 0.8271(4) 0.0532(11) Uani 1 1 d . . .
H02J H 0.9014 1.0429 0.8204 0.17(3) Uiso 1 1 calc R . .
H02K H 0.9654 1.1336 0.8904 0.051(12) Uiso 1 1 calc R . .
C026 C 0.9946(2) 0.9949(4) 0.8456(4) 0.0534(11) Uani 1 1 d . . .
H02L H 0.996(3) 0.964(4) 0.911(5) 0.107(18) Uiso 1 1 d . . .
H02M H 0.979(3) 0.936(5) 0.773(5) 0.12(2) Uiso 1 1 d . . .
C027 C 1.0682(2) 1.0409(4) 0.8684(5) 0.0595(12) Uani 1 1 d . . .
H02N H 1.099(2) 0.989(3) 0.886(4) 0.071(13) Uiso 1 1 d . . .
H02O H 1.087(3) 1.099(5) 0.924(5) 0.11(2) Uiso 1 1 d . . .
H02P H 1.075(2) 1.066(3) 0.812(4) 0.065(14) Uiso 1 1 d . . .
N8 N 0.82416(11) 1.16005(17) 0.64462(18) 0.0197(5) Uani 1 1 d . . .
C028 C 0.79887(15) 1.2470(2) 0.6479(2) 0.0178(6) Uani 1 1 d . . .
H02Q H 0.7542(15) 1.245(2) 0.614(2) 0.012(7) Uiso 1 1 d . . .
C1A C 0.9152(2) 1.2737(3) 0.4808(3) 0.0381(8) Uani 1 1 d . . .
H1AA H 0.879(2) 1.248(3) 0.500(3) 0.050(11) Uiso 1 1 d . . .
H1AB H 0.957(2) 1.242(3) 0.514(3) 0.052(11) Uiso 1 1 d . . .
H1AC H 0.9058(16) 1.251(3) 0.414(3) 0.029(9) Uiso 1 1 d . . .
C2A C 0.93389(17) 1.3922(3) 0.5160(3) 0.0349(8) Uani 1 1 d . . .
H2AA H 0.9499(16) 1.410(2) 0.594(3) 0.034(9) Uiso 1 1 d . . .
H2AB H 0.8918(19) 1.423(3) 0.485(3) 0.044(10) Uiso 1 1 d . . .
C3A C 0.98955(17) 1.4409(3) 0.4813(3) 0.0340(7) Uani 1 1 d . . .
H3AA H 1.0308(17) 1.409(2) 0.512(3) 0.035(9) Uiso 1 1 d . . .
H3AB H 0.9738(17) 1.425(3) 0.404(3) 0.036(9) Uiso 1 1 d . . .
C1B C 0.5700(2) 0.7404(3) 0.5346(3) 0.0406(9) Uani 1 1 d . . .
H1BA H 0.5612(18) 0.799(3) 0.503(3) 0.044(10) Uiso 1 1 d . . .
H1BB H 0.614(2) 0.730(3) 0.531(3) 0.050(11) Uiso 1 1 d . . .
H1BC H 0.5730(19) 0.760(3) 0.607(4) 0.055(12) Uiso 1 1 d . . .
C2B C 0.51568(18) 0.6422(3) 0.4747(3) 0.0358(8) Uani 1 1 d . . .
H2BA H 0.4749(19) 0.656(3) 0.475(3) 0.043(10) Uiso 1 1 d . . .
H2BB H 0.5088(18) 0.620(3) 0.394(3) 0.053(11) Uiso 1 1 d . . .
C3B C 0.52909(16) 0.5477(3) 0.5278(3) 0.0317(7) Uani 1 1 d . . .
H3BA H 0.5708(16) 0.530(2) 0.524(2) 0.022(7) Uiso 1 1 d . . .
H3BB H 0.5360(18) 0.567(3) 0.605(3) 0.043(10) Uiso 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
_geom_angle_publ_flag
O1 Cu1 O1 179.998(1) 2_665 . ?
O1 Cu1 O2 91.99(8) 2_665 2_665 ?
O1 Cu1 O2 88.01(8) . 2_665 ?
O1 Cu1 O2 88.01(8) 2_665 . ?
O1 Cu1 O2 91.99(8) . . ?
O2 Cu1 O2 180.0 2_665 . ?
O1 Cu1 O01 93.16(8) 2_665 . ?
O1 Cu1 O01 86.84(8) . . ?
O2 Cu1 O01 99.14(7) 2_665 . ?
O2 Cu1 O01 80.86(7) . . ?
O1 Cu1 O01 86.84(8) 2_665 2_665 ?
O1 Cu1 O01 93.16(8) . 2_665 ?
O2 Cu1 O01 80.87(7) 2_665 2_665 ?
O2 Cu1 O01 99.13(7) . 2_665 ?
O01 Cu1 O01 180.0 . 2_665 ?
C2 O1 Cu1 124.68(17) . . ?
F2 C1 F3 107.5(2) . . ?
F2 C1 F1 107.5(3) . . ?
F3 C1 F1 106.4(2) . . ?
F2 C1 C2 111.4(2) . . ?
F3 C1 C2 113.8(2) . . ?
F1 C1 C2 110.0(2) . . ?
O1 C2 C3 128.2(3) . . ?
O1 C2 C1 113.4(2) . . ?
C3 C2 C1 118.4(2) . . ?
C4 C3 C2 122.1(3) . . ?
O2 C4 C3 128.0(3) . . ?
O2 C4 C5 113.2(2) . . ?
C3 C4 C5 118.8(2) . . ?
F6 C5 F4 106.9(2) . . ?
F6 C5 F5 108.4(3) . . ?
F4 C5 F5 106.3(2) . . ?
F6 C5 C4 110.3(2) . . ?
F4 C5 C4 111.5(2) . . ?
F5 C5 C4 113.1(2) . . ?
C4 O2 Cu1 124.42(17) . . ?
O3 Cu2 O6 178.87(7) . . ?
O3 Cu2 O5 86.53(8) . . ?
O6 Cu2 O5 92.42(8) . . ?
O3 Cu2 O4 91.72(8) . . ?
O6 Cu2 O4 89.33(8) . . ?
O5 Cu2 O4 178.03(7) . . ?
O3 Cu2 N8 85.18(8) . . ?
O6 Cu2 N8 95.28(8) . . ?
O5 Cu2 N8 93.00(8) . . ?
O4 Cu2 N8 87.75(8) . . ?
O3 Cu2 N4 95.52(8) . . ?
O6 Cu2 N4 83.99(8) . . ?
O5 Cu2 N4 85.05(8) . . ?
O4 Cu2 N4 94.22(8) . . ?
N8 Cu2 N4 177.88(7) . . ?
C7 O3 Cu2 125.27(17) . . ?
F9 C6 F8 107.4(2) . . ?
F9 C6 F7 107.3(2) . . ?
F8 C6 F7 107.0(2) . . ?
F9 C6 C7 110.3(2) . . ?
F8 C6 C7 113.6(2) . . ?
F7 C6 C7 111.0(2) . . ?
O3 C7 C8 128.0(3) . . ?
O3 C7 C6 112.3(2) . . ?
C8 C7 C6 119.6(3) . . ?
C7 C8 C9 121.7(3) . . ?
O4 C9 C8 128.5(3) . . ?
O4 C9 C10 114.8(2) . . ?
C8 C9 C10 116.6(3) . . ?
F12 C10 F10 108.4(3) . . ?
F12 C10 F11 106.2(2) . . ?
F10 C10 F11 107.6(2) . . ?
F12 C10 C9 112.0(2) . . ?
F10 C10 C9 112.8(2) . . ?
F11 C10 C9 109.5(2) . . ?
C9 O4 Cu2 123.62(17) . . ?
C12 O5 Cu2 123.33(17) . . ?
F15 C11 F13 107.9(2) . . ?
F15 C11 F14 107.7(2) . . ?
F13 C11 F14 106.9(2) . . ?
F15 C11 C12 113.0(2) . . ?
F13 C11 C12 111.1(2) . . ?
F14 C11 C12 110.1(2) . . ?
O5 C12 C13 127.9(3) . . ?
O5 C12 C11 113.9(2) . . ?
C13 C12 C11 118.2(2) . . ?
C14 C13 C12 122.1(3) . . ?
O6 C14 C13 128.5(3) . . ?
O6 C14 C15 112.5(2) . . ?
C13 C14 C15 118.9(3) . . ?
F18 C15 F16 107.0(3) . . ?
F18 C15 F17 107.1(2) . . ?
F16 C15 F17 107.0(2) . . ?
F18 C15 C14 111.3(2) . . ?
F16 C15 C14 110.8(2) . . ?
F17 C15 C14 113.3(2) . . ?
C14 O6 Cu2 123.96(17) . . ?
O03 Cu3 O03 179.999(2) 2_787 . ?
O03 Cu3 O7 93.47(8) 2_787 . ?
O03 Cu3 O7 86.53(8) . . ?
O03 Cu3 O7 86.53(8) 2_787 2_787 ?
O03 Cu3 O7 93.47(8) . 2_787 ?
O7 Cu3 O7 179.999(1) . 2_787 ?
O03 Cu3 O8 99.27(7) 2_787 . ?
O03 Cu3 O8 80.73(7) . . ?
O7 Cu3 O8 84.61(8) . . ?
O7 Cu3 O8 95.39(8) 2_787 . ?
O03 Cu3 O8 80.73(7) 2_787 2_787 ?
O03 Cu3 O8 99.27(7) . 2_787 ?
O7 Cu3 O8 95.39(8) . 2_787 ?
O7 Cu3 O8 84.61(8) 2_787 2_787 ?
O8 Cu3 O8 180.00(9) . 2_787 ?
C17 O7 Cu3 127.8(2) . . ?
F19 C16 F20 107.4(3) . . ?
F19 C16 F21 108.1(3) . . ?
F20 C16 F21 106.0(3) . . ?
F19 C16 C17 114.3(3) . . ?
F20 C16 C17 110.7(3) . . ?
F21 C16 C17 109.9(3) . . ?
O7 C17 C18 128.7(3) . . ?
O7 C17 C16 113.4(3) . . ?
C18 C17 C16 117.9(3) . . ?
C17 C18 C19 123.2(3) . . ?
O8 C19 C18 127.6(3) . . ?
O8 C19 C20 114.5(3) . . ?
C18 C19 C20 117.8(3) . . ?
F23 C20 F24 112.2(4) . . ?
F23 C20 F22 104.3(3) . . ?
F24 C20 F22 102.9(3) . . ?
F23 C20 C19 115.0(3) . . ?
F24 C20 C19 110.8(3) . . ?
F22 C20 C19 110.7(3) . . ?
C19 O8 Cu3 122.31(19) . . ?
N1 O01 Cu1 123.79(15) . . ?
O01 N1 C07 125.0(2) . . ?
O01 N1 C01 122.1(2) . . ?
C07 N1 C01 111.8(2) . . ?
N1 C01 C03 110.6(2) . . ?
N1 C01 C02 106.2(2) . . ?
C03 C01 C02 110.3(2) . . ?
N1 C01 C04 100.1(2) . . ?
C03 C01 C04 115.2(2) . . ?
C02 C01 C04 113.5(2) . . ?
N2 C04 C06 110.4(2) . . ?
N2 C04 C05 105.6(2) . . ?
C06 C04 C05 111.0(2) . . ?
N2 C04 C01 100.3(2) . . ?
C06 C04 C01 114.8(2) . . ?
C05 C04 C01 113.8(2) . . ?
O02 N2 C07 125.4(2) . . ?
O02 N2 C04 122.2(2) . . ?
C07 N2 C04 111.7(2) . . ?
N1 C07 N2 108.3(2) . . ?
N1 C07 C08 125.8(2) . . ?
N2 C07 C08 125.9(2) . . ?
C09 C08 C014 104.3(2) . . ?
C09 C08 C07 127.6(2) . . ?
C014 C08 C07 128.1(2) . . ?
N3 C09 C08 107.2(2) . . ?
C09 N3 N4 112.1(2) . . ?
C09 N3 C010 129.2(2) . . ?
N4 N3 C010 118.7(2) . . ?
N3 C010 C011 114.6(2) . . ?
C010 C011 C012 110.2(3) . . ?
C013 C012 C011 114.0(3) . . ?
C014 N4 N3 104.8(2) . . ?
C014 N4 Cu2 125.73(18) . . ?
N3 N4 Cu2 128.84(16) . . ?
N4 C014 C08 111.6(2) . . ?
N5 O03 Cu3 123.05(15) . . ?
O03 N5 C021 124.4(2) . . ?
O03 N5 C015 121.9(2) . . ?
C021 N5 C015 112.0(2) . . ?
N5 C015 C017 111.1(2) . . ?
N5 C015 C016 106.0(2) . . ?
C017 C015 C016 110.5(2) . . ?
N5 C015 C018 99.6(2) . . ?
C017 C015 C018 115.1(2) . . ?
C016 C015 C018 113.8(2) . . ?
N6 C018 C019 106.3(2) . . ?
N6 C018 C020 109.6(2) . . ?
C019 C018 C020 110.9(2) . . ?
N6 C018 C015 100.0(2) . . ?
C019 C018 C015 114.3(2) . . ?
C020 C018 C015 114.8(2) . . ?
O04 N6 C021 125.3(2) . . ?
O04 N6 C018 122.3(2) . . ?
C021 N6 C018 112.0(2) . . ?
N5 C021 N6 107.9(2) . . ?
N5 C021 C022 126.3(2) . . ?
N6 C021 C022 125.7(2) . . ?
C023 C022 C028 104.3(2) . . ?
C023 C022 C021 126.8(2) . . ?
C028 C022 C021 129.0(2) . . ?
N7 C023 C022 107.2(2) . . ?
C023 N7 N8 112.3(2) . . ?
C023 N7 C024 126.0(2) . . ?
N8 N7 C024 121.6(2) . . ?
N7 C024 C025 113.0(3) . . ?
C024 C025 C026 112.5(3) . . ?
C027 C026 C025 113.3(4) . . ?
C028 N8 N7 104.5(2) . . ?
C028 N8 Cu2 122.54(18) . . ?
N7 N8 Cu2 132.34(16) . . ?
N8 C028 C022 111.8(2) . . ?
C1A C2A C3A 113.0(3) . . ?
C3A C3A C2A 113.7(4) 2_786 . ?
C1B C2B C3B 114.0(3) . . ?
C3B C3B C2B 113.2(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 1.9581(19) 2_665 ?
Cu1 O1 1.9582(19) . ?
Cu1 O2 1.9639(19) 2_665 ?
Cu1 O2 1.9640(18) . ?
Cu1 O01 2.3438(19) . ?
Cu1 O01 2.3439(19) 2_665 ?
O1 C2 1.253(3) . ?
C1 F2 1.313(4) . ?
C1 F3 1.315(3) . ?
C1 F1 1.322(4) . ?
C1 C2 1.532(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.381(4) . ?
C4 O2 1.259(3) . ?
C4 C5 1.530(4) . ?
C5 F6 1.315(4) . ?
C5 F4 1.325(3) . ?
C5 F5 1.329(3) . ?
Cu2 O3 1.9431(18) . ?
Cu2 O6 1.9478(18) . ?
Cu2 O5 1.9792(19) . ?
Cu2 O4 1.9883(19) . ?
Cu2 N8 2.444(2) . ?
Cu2 N4 2.460(2) . ?
O3 C7 1.262(3) . ?
C6 F9 1.326(3) . ?
C6 F8 1.332(3) . ?
C6 F7 1.335(3) . ?
C6 C7 1.523(4) . ?
C7 C8 1.380(4) . ?
C8 C9 1.394(4) . ?
C9 O4 1.251(3) . ?
C9 C10 1.538(4) . ?
C10 F12 1.315(4) . ?
C10 F10 1.321(3) . ?
C10 F11 1.337(4) . ?
O5 C12 1.256(3) . ?
C11 F15 1.321(3) . ?
C11 F13 1.321(3) . ?
C11 F14 1.333(3) . ?
C11 C12 1.538(4) . ?
C12 C13 1.393(4) . ?
C13 C14 1.379(4) . ?
C14 O6 1.265(3) . ?
C14 C15 1.525(4) . ?
C15 F18 1.321(4) . ?
C15 F16 1.320(3) . ?
C15 F17 1.325(3) . ?
Cu3 O03 1.9955(19) 2_787 ?
Cu3 O03 1.9955(19) . ?
Cu3 O7 2.031(2) . ?
Cu3 O7 2.031(2) 2_787 ?
Cu3 O8 2.228(2) . ?
Cu3 O8 2.228(2) 2_787 ?
O7 C17 1.255(3) . ?
C16 F19 1.319(4) . ?
C16 F20 1.326(4) . ?
C16 F21 1.328(4) . ?
C16 C17 1.526(4) . ?
C17 C18 1.381(4) . ?
C18 C19 1.399(4) . ?
C19 O8 1.247(4) . ?
C19 C20 1.520(5) . ?
C20 F23 1.264(4) . ?
C20 F24 1.268(4) . ?
C20 F22 1.317(4) . ?
O01 N1 1.296(3) . ?
N1 C07 1.340(3) . ?
N1 C01 1.503(3) . ?
C01 C03 1.511(4) . ?
C01 C02 1.528(4) . ?
C01 C04 1.552(4) . ?
C04 N2 1.499(3) . ?
C04 C06 1.515(4) . ?
C04 C05 1.526(4) . ?
N2 O02 1.281(3) . ?
N2 C07 1.356(3) . ?
C07 C08 1.438(4) . ?
C08 C09 1.392(4) . ?
C08 C014 1.408(4) . ?
C09 N3 1.333(3) . ?
N3 N4 1.369(3) . ?
N3 C010 1.469(3) . ?
C010 C011 1.497(4) . ?
C011 C012 1.522(4) . ?
C012 C013 1.511(5) . ?
N4 C014 1.326(4) . ?
O03 N5 1.312(3) . ?
N5 C021 1.339(3) . ?
N5 C015 1.503(3) . ?
C015 C017 1.521(4) . ?
C015 C016 1.526(4) . ?
C015 C018 1.553(4) . ?
C018 N6 1.504(3) . ?
C018 C019 1.519(4) . ?
C018 C020 1.523(4) . ?
N6 O04 1.276(3) . ?
N6 C021 1.352(3) . ?
C021 C022 1.438(4) . ?
C022 C023 1.387(4) . ?
C022 C028 1.403(4) . ?
C023 N7 1.329(3) . ?
N7 N8 1.366(3) . ?
N7 C024 1.471(4) . ?
C024 C025 1.473(5) . ?
C025 C026 1.545(5) . ?
C026 C027 1.497(6) . ?
N8 C028 1.325(3) . ?
C1A C2A 1.513(5) . ?
C2A C3A 1.518(5) . ?
C3A C3A 1.513(7) 2_786 ?
C1B C2B 1.506(5) . ?
C2B C3B 1.526(5) . ?
C3B C3B 1.516(7) 2_666 ?
