#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306229.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_4306229
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                98.2950(10)
_cell_angle_beta                 111.7570(10)
_cell_angle_gamma                97.4600(10)
_cell_formula_units_Z            4
_cell_length_a                   21.2947(14)
_cell_length_b                   13.1648(9)
_cell_length_c                   13.4550(9)
_cell_measurement_reflns_used    8866
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.14
_cell_volume                     3397.0(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      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0452
_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            14680
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0000(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   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         9671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          2.132
_refine_ls_shift/su_mean         0.057
_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          0.1192
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                8486
_reflns_number_total             9671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_29.cif
_cod_data_source_block           hex150
_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               4306229
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 0.02321(15) Uani 1 2 d S . .
O1 O 0.43203(10) 0.37116(14) -0.03464(15) 0.0272(5) Uani 1 1 d . . .
C1 C 0.33953(17) 0.2514(3) -0.0394(3) 0.0365(8) Uani 1 1 d . . .
F1 F 0.3801(7) 0.1932(11) 0.0022(14) 0.115(7) Uani 0.50 1 d P . .
F2 F 0.3100(11) 0.2194(19) -0.1488(14) 0.083(6) Uani 0.50 1 d P . .
F3 F 0.2916(10) 0.2449(12) -0.0008(17) 0.056(4) Uani 0.50 1 d P . .
F1A F 0.3784(6) 0.1900(10) 0.0178(8) 0.072(4) Uani 0.50 1 d P . .
F2A F 0.3221(10) 0.2058(17) -0.1366(13) 0.081(6) Uani 0.50 1 d P . .
F3A F 0.2825(10) 0.2402(13) -0.0207(18) 0.064(5) Uani 0.50 1 d P . .
C2 C 0.37995(14) 0.3641(2) -0.0116(2) 0.0271(7) Uani 1 1 d . . .
C3 C 0.35663(16) 0.4437(2) 0.0355(3) 0.0334(7) Uani 1 1 d . . .
H3A H 0.3163 0.4266 0.0493 0.040 Uiso 1 1 calc R . .
C4 C 0.39025(15) 0.5468(2) 0.0627(2) 0.0273(7) Uani 1 1 d . . .
C5 C 0.36233(17) 0.6285(2) 0.1175(3) 0.0373(8) Uani 1 1 d . . .
F4 F 0.35810(13) 0.71174(17) 0.0731(2) 0.0640(6) Uani 1 1 d . . .
F5 F 0.29992(14) 0.59546(18) 0.1114(3) 0.0929(10) Uani 1 1 d . . .
F6 F 0.40329(17) 0.6624(3) 0.2201(2) 0.1068(12) Uani 1 1 d . . .
O2 O 0.44290(10) 0.58438(15) 0.04907(16) 0.0268(4) Uani 1 1 d . . .
Cu2 Cu 0.754407(16) 0.99353(2) 0.51879(3) 0.02490(13) Uani 1 1 d . . .
O3 O 0.67581(10) 1.05543(14) 0.51456(16) 0.0269(4) Uani 1 1 d . . .
C6 C 0.59604(15) 1.1265(2) 0.5669(3) 0.0327(7) Uani 1 1 d . . .
F7 F 0.54678(10) 1.08980(18) 0.46749(18) 0.0636(7) Uani 1 1 d . . .
F8 F 0.56578(11) 1.12654(17) 0.63703(18) 0.0532(5) Uani 1 1 d . . .
F9 F 0.62026(10) 1.22524(15) 0.5714(2) 0.0542(6) Uani 1 1 d . . .
C7 C 0.65319(14) 1.0637(2) 0.5889(2) 0.0267(7) Uani 1 1 d . . .
C8 C 0.67535(16) 1.0269(2) 0.6846(3) 0.0332(7) Uani 1 1 d . . .
H8A H 0.6550 1.0421 0.7356 0.040 Uiso 1 1 calc R . .
C9 C 0.72672(15) 0.9679(2) 0.7082(2) 0.0284(7) Uani 1 1 d . . .
C10 C 0.74472(19) 0.9271(3) 0.8142(3) 0.0415(8) Uani 1 1 d . . .
F10 F 0.73604(14) 0.98892(17) 0.89202(17) 0.0674(7) Uani 1 1 d . . .
F11 F 0.70542(15) 0.83381(17) 0.7955(2) 0.0753(7) Uani 1 1 d . . .
F12 F 0.80847(13) 0.9130(2) 0.8532(2) 0.0824(8) Uani 1 1 d . . .
O4 O 0.76003(10) 0.94128(14) 0.65244(16) 0.0280(5) Uani 1 1 d . . .
O5 O 0.74665(10) 1.04593(14) 0.38498(16) 0.0276(5) Uani 1 1 d . . .
C11 C 0.75497(17) 1.0550(2) 0.2177(3) 0.0368(8) Uani 1 1 d . . .
F13 F 0.68904(12) 1.0581(2) 0.17905(18) 0.0741(7) Uani 1 1 d . . .
F14 F 0.78864(13) 1.15157(16) 0.23286(18) 0.0673(7) Uani 1 1 d . . .
F15 F 0.76635(12) 0.99564(16) 0.14111(15) 0.0557(6) Uani 1 1 d . . .
C12 C 0.77752(14) 1.0173(2) 0.3259(2) 0.0264(6) Uani 1 1 d . . .
C13 C 0.82914(16) 0.9589(2) 0.3480(2) 0.0315(7) Uani 1 1 d . . .
H13A H 0.8482 0.9430 0.2954 0.038 Uiso 1 1 calc R . .
C14 C 0.85346(15) 0.9232(2) 0.4443(2) 0.0270(7) Uani 1 1 d . . .
C15 C 0.91229(16) 0.8633(2) 0.4647(3) 0.0349(7) Uani 1 1 d . . .
F16 F 0.89024(12) 0.76380(16) 0.4593(2) 0.0643(7) Uani 1 1 d . . .
F17 F 0.94127(12) 0.86669(19) 0.3937(2) 0.0625(6) Uani 1 1 d . . .
F18 F 0.96131(11) 0.8997(2) 0.56299(19) 0.0769(8) Uani 1 1 d . . .
O6 O 0.83292(10) 0.93177(14) 0.52118(16) 0.0262(4) Uani 1 1 d . . .
Cu3 Cu 1.0000 1.5000 1.0000 0.02126(14) Uani 1 2 d S . .
O7 O 1.07294(10) 1.62778(17) 1.02789(17) 0.0368(5) Uani 1 1 d . . .
C16 C 1.15063(19) 1.7522(3) 1.0034(3) 0.0467(9) Uani 1 1 d . . .
F19 F 1.19918(13) 1.76546(17) 0.9657(2) 0.0716(7) Uani 1 1 d . . .
F20 F 1.17891(16) 1.7959(2) 1.1085(2) 0.0938(10) Uani 1 1 d . . .
F21 F 1.10506(15) 1.8080(2) 0.9582(3) 0.0986(10) Uani 1 1 d . . .
C17 C 1.11552(15) 1.6386(3) 0.9842(2) 0.0338(7) Uani 1 1 d . . .
C18 C 1.13298(16) 1.5633(2) 0.9226(3) 0.0367(8) Uani 1 1 d . . .
H18A H 1.1651 1.5849 0.8924 0.044 Uiso 1 1 calc R . .
C19 C 1.10560(15) 1.4566(3) 0.9026(3) 0.0340(7) Uani 1 1 d . . .
C20 C 1.1269(2) 1.3817(3) 0.8292(4) 0.0528(10) Uani 1 1 d . . .
F22 F 1.1320(6) 1.2941(7) 0.8614(12) 0.103(5) Uani 0.50 1 d P . .
F23 F 1.1898(4) 1.4141(7) 0.8411(9) 0.080(3) Uani 0.50 1 d P . .
F24 F 1.0856(7) 1.3661(13) 0.7311(9) 0.141(7) Uani 0.50 1 d P . .
F22A F 1.0744(5) 1.3169(8) 0.7547(10) 0.089(5) Uani 0.50 1 d P . .
F23A F 1.1623(9) 1.3187(13) 0.8834(12) 0.159(8) Uani 0.50 1 d P . .
F24A F 1.1603(10) 1.4238(8) 0.7765(13) 0.145(7) Uani 0.50 1 d P . .
O8 O 1.06458(10) 1.41329(17) 0.93667(18) 0.0367(5) Uani 1 1 d . . .
O01 O 0.53804(10) 0.48080(15) 0.18173(16) 0.0295(5) Uani 1 1 d . . .
N1 N 0.59926(12) 0.46694(17) 0.23787(19) 0.0252(5) Uani 1 1 d . . .
C01 C 0.61358(16) 0.3604(2) 0.2545(2) 0.0295(7) Uani 1 1 d . . .
C02 C 0.58572(18) 0.3346(3) 0.3399(3) 0.0412(8) Uani 1 1 d . . .
H02A H 0.5352 0.3203 0.3069 0.062 Uiso 1 1 calc R . .
H02B H 0.6025 0.3944 0.4020 0.062 Uiso 1 1 calc R . .
H02C H 0.6017 0.2729 0.3654 0.062 Uiso 1 1 calc R . .
C03 C 0.57724(17) 0.2800(2) 0.1485(3) 0.0369(8) Uani 1 1 d . . .
H03A H 0.5272 0.2701 0.1272 0.055 Uiso 1 1 calc R . .
H03B H 0.5919 0.2132 0.1584 0.055 Uiso 1 1 calc R . .
H03C H 0.5891 0.3044 0.0910 0.055 Uiso 1 1 calc R . .
C04 C 0.69306(15) 0.3842(2) 0.2985(2) 0.0293(7) Uani 1 1 d . . .
C05 C 0.72143(17) 0.3747(2) 0.2091(3) 0.0356(7) Uani 1 1 d . . .
H05A H 0.7720 0.3909 0.2429 0.053 Uiso 1 1 calc R . .
H05B H 0.7049 0.4240 0.1619 0.053 Uiso 1 1 calc R . .
H05C H 0.7055 0.3030 0.1652 0.053 Uiso 1 1 calc R . .
C06 C 0.72875(18) 0.3255(2) 0.3857(3) 0.0405(8) Uani 1 1 d . . .
H06A H 0.7788 0.3453 0.4089 0.061 Uiso 1 1 calc R . .
H06B H 0.7138 0.2499 0.3557 0.061 Uiso 1 1 calc R . .
H06C H 0.7167 0.3433 0.4487 0.061 Uiso 1 1 calc R . .
N2 N 0.70835(12) 0.49924(18) 0.34731(19) 0.0273(5) Uani 1 1 d . . .
O02 O 0.76891(10) 0.54880(16) 0.41082(17) 0.0360(5) Uani 1 1 d . . .
C07 C 0.65306(14) 0.5432(2) 0.3022(2) 0.0237(6) Uani 1 1 d . . .
C08 C 0.65236(14) 0.6529(2) 0.3231(2) 0.0235(6) Uani 1 1 d . . .
C09 C 0.59671(15) 0.7013(2) 0.2783(2) 0.0261(6) Uani 1 1 d . . .
H09A H 0.5517 0.6674 0.2271 0.031 Uiso 1 1 calc R . .
N3 N 0.61825(12) 0.80349(18) 0.32062(19) 0.0266(5) Uani 1 1 d . . .
C010 C 0.57979(17) 0.8885(3) 0.3004(3) 0.0381(8) Uani 1 1 d . . .
H01A H 0.5552 0.8941 0.3500 0.046 Uiso 1 1 calc R . .
H01B H 0.6133 0.9551 0.3199 0.046 Uiso 1 1 calc R . .
C011 C 0.5300(2) 0.8769(3) 0.1890(3) 0.0599(11) Uani 1 1 d . . .
H01C H 0.4945 0.8126 0.1699 0.072 Uiso 1 1 calc R . .
H01D H 0.5537 0.8689 0.1382 0.072 Uiso 1 1 calc R . .
C012 C 0.4947(2) 0.9722(3) 0.1749(3) 0.0628(11) Uani 1 1 d . . .
H01E H 0.4807 0.9891 0.2367 0.075 Uiso 1 1 calc R . .
H01F H 0.5290 1.0330 0.1795 0.075 Uiso 1 1 calc R . .
C013 C 0.4347(3) 0.9585(4) 0.0734(5) 0.108(2) Uani 1 1 d . . .
H01G H 0.4159 1.0227 0.0717 0.162 Uiso 1 1 calc R . .
H01H H 0.3996 0.8999 0.0687 0.162 Uiso 1 1 calc R . .
H01I H 0.4481 0.9437 0.0114 0.162 Uiso 1 1 calc R . .
N4 N 0.68568(12) 0.82719(18) 0.39346(19) 0.0274(5) Uani 1 1 d . . .
C014 C 0.70581(14) 0.7360(2) 0.3932(2) 0.0254(6) Uani 1 1 d . . .
H01J H 0.7511 0.7280 0.4356 0.030 Uiso 1 1 calc R . .
O03 O 0.96073(9) 1.51605(14) 0.84378(15) 0.0255(4) Uani 1 1 d . . .
N5 N 0.89648(12) 1.52390(17) 0.79187(19) 0.0241(5) Uani 1 1 d . . .
C015 C 0.87692(15) 1.6273(2) 0.7712(2) 0.0266(6) Uani 1 1 d . . .
C016 C 0.89916(17) 1.6513(2) 0.6798(3) 0.0366(7) Uani 1 1 d . . .
H01K H 0.9496 1.6704 0.7087 0.055 Uiso 1 1 calc R . .
H01L H 0.8793 1.7096 0.6519 0.055 Uiso 1 1 calc R . .
H01M H 0.8829 1.5892 0.6204 0.055 Uiso 1 1 calc R . .
C017 C 0.91367(16) 1.7129(2) 0.8739(3) 0.0334(7) Uani 1 1 d . . .
H01N H 0.9633 1.7270 0.8908 0.050 Uiso 1 1 calc R . .
H01O H 0.9058 1.6901 0.9352 0.050 Uiso 1 1 calc R . .
H01P H 0.8956 1.7769 0.8618 0.050 Uiso 1 1 calc R . .
C018 C 0.79785(15) 1.5960(2) 0.7340(2) 0.0263(6) Uani 1 1 d . . .
C019 C 0.77355(16) 1.6057(2) 0.8277(3) 0.0329(7) Uani 1 1 d . . .
H01Q H 0.7232 1.5848 0.7980 0.049 Uiso 1 1 calc R . .
H01R H 0.7876 1.6784 0.8685 0.049 Uiso 1 1 calc R . .
H01S H 0.7943 1.5600 0.8768 0.049 Uiso 1 1 calc R . .
C020 C 0.75587(17) 1.6476(2) 0.6441(3) 0.0368(7) Uani 1 1 d . . .
H02D H 0.7066 1.6235 0.6256 0.055 Uiso 1 1 calc R . .
H02E H 0.7658 1.6285 0.5791 0.055 Uiso 1 1 calc R . .
H02F H 0.7681 1.7238 0.6697 0.055 Uiso 1 1 calc R . .
N6 N 0.78658(12) 1.48062(18) 0.68972(19) 0.0259(5) Uani 1 1 d . . .
O04 O 0.72726(10) 1.42580(15) 0.62958(17) 0.0342(5) Uani 1 1 d . . .
C021 C 0.84524(14) 1.4430(2) 0.7314(2) 0.0231(6) Uani 1 1 d . . .
C022 C 0.85066(14) 1.3353(2) 0.7096(2) 0.0234(6) Uani 1 1 d . . .
C023 C 0.91005(15) 1.2944(2) 0.7476(2) 0.0270(6) Uani 1 1 d . . .
H02G H 0.9549 1.3325 0.7949 0.032 Uiso 1 1 calc R . .
N7 N 0.89259(12) 1.19236(18) 0.70559(19) 0.0270(5) Uani 1 1 d . . .
C024 C 0.93851(16) 1.1165(2) 0.7258(3) 0.0352(7) Uani 1 1 d . . .
H02H H 0.9170 1.0530 0.6667 0.042 Uiso 1 1 calc R . .
H02I H 0.9826 1.1472 0.7228 0.042 Uiso 1 1 calc R . .
C025 C 0.9531(3) 1.0862(5) 0.8308(4) 0.0935(19) Uani 1 1 d . . .
H02J H 0.9089 1.0600 0.8360 0.112 Uiso 1 1 calc R . .
H02K H 0.9776 1.1488 0.8902 0.112 Uiso 1 1 calc R . .
C026 C 0.9976(3) 1.0000(4) 0.8483(5) 0.0880(17) Uani 1 1 d . . .
H02L H 0.9971 0.9718 0.9124 0.106 Uiso 1 1 calc R . .
H02M H 0.9772 0.9418 0.7833 0.106 Uiso 1 1 calc R . .
C027 C 1.0677(3) 1.0410(4) 0.8657(5) 0.0939(17) Uani 1 1 d . . .
H02N H 1.0942 0.9850 0.8757 0.141 Uiso 1 1 calc R . .
H02O H 1.0884 1.0975 0.9311 0.141 Uiso 1 1 calc R . .
H02P H 1.0684 1.0685 0.8020 0.141 Uiso 1 1 calc R . .
N8 N 0.82382(12) 1.16098(18) 0.64048(19) 0.0270(5) Uani 1 1 d . . .
C028 C 0.79898(14) 1.2481(2) 0.6435(2) 0.0251(6) Uani 1 1 d . . .
H02Q H 0.7519 1.2511 0.6057 0.030 Uiso 1 1 calc R . .
C1A C 0.9186(2) 1.2736(3) 0.4808(4) 0.0627(11) Uani 1 1 d . . .
H1AA H 0.8831 1.2456 0.5051 0.094 Uiso 1 1 calc R . .
H1AB H 0.9601 1.2452 0.5139 0.094 Uiso 1 1 calc R . .
H1AC H 0.9013 1.2534 0.4009 0.094 Uiso 1 1 calc R . .
C2A C 0.9360(2) 1.3916(3) 0.5154(4) 0.0692(12) Uani 1 1 d . . .
H2AA H 0.8936 1.4193 0.4828 0.083 Uiso 1 1 calc R . .
H2AB H 0.9520 1.4111 0.5960 0.083 Uiso 1 1 calc R . .
C3A C 0.9897(2) 1.4418(3) 0.4830(4) 0.0630(11) Uani 1 1 d . . .
H3AA H 0.9729 1.4226 0.4023 0.076 Uiso 1 1 calc R . .
H3AB H 1.0313 1.4118 0.5139 0.076 Uiso 1 1 calc R . .
C1B C 0.5699(2) 0.7399(3) 0.5353(4) 0.0639(11) Uani 1 1 d . . .
H1BA H 0.5577 0.7965 0.4963 0.096 Uiso 1 1 calc R . .
H1BB H 0.6149 0.7272 0.5386 0.096 Uiso 1 1 calc R . .
H1BC H 0.5721 0.7599 0.6097 0.096 Uiso 1 1 calc R . .
C2B C 0.5161(2) 0.6418(3) 0.4760(3) 0.0602(11) Uani 1 1 d . . .
H2BA H 0.5135 0.6239 0.4003 0.072 Uiso 1 1 calc R . .
H2BB H 0.4708 0.6565 0.4713 0.072 Uiso 1 1 calc R . .
C3B C 0.52842(18) 0.5476(3) 0.5276(3) 0.0520(9) Uani 1 1 d . . .
H3BA H 0.5719 0.5292 0.5268 0.062 Uiso 1 1 calc R . .
H3BB H 0.5347 0.5671 0.6050 0.062 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 180.00(10) 2_665 . ?
O1 Cu1 O2 91.65(8) 2_665 2_665 ?
O1 Cu1 O2 88.35(8) . 2_665 ?
O1 Cu1 O2 88.35(8) 2_665 . ?
O1 Cu1 O2 91.64(8) . . ?
O2 Cu1 O2 179.999(1) 2_665 . ?
O1 Cu1 O01 93.52(7) 2_665 . ?
O1 Cu1 O01 86.48(7) . . ?
O2 Cu1 O01 99.09(7) 2_665 . ?
O2 Cu1 O01 80.91(7) . . ?
O1 Cu1 O01 86.48(7) 2_665 2_665 ?
O1 Cu1 O01 93.52(7) . 2_665 ?
O2 Cu1 O01 80.90(7) 2_665 2_665 ?
O2 Cu1 O01 99.10(7) . 2_665 ?
O01 Cu1 O01 180.0 . 2_665 ?
C2 O1 Cu1 124.88(18) . . ?
F1A C1 F3A 105.9(10) . . ?
F1A C1 F2A 103.1(13) . . ?
F3A C1 F2A 105.8(13) . . ?
F1A C1 F2 117.2(13) . . ?
F3A C1 F2 97.8(14) . . ?
F2A C1 F2 14(2) . . ?
F1A C1 F1 9.5(13) . . ?
F3A C1 F1 114.3(10) . . ?
F2A C1 F1 95.9(15) . . ?
F2 C1 F1 110.3(13) . . ?
F1A C1 F3 98.9(11) . . ?
F3A C1 F3 11.2(19) . . ?
F2A C1 F3 116.4(13) . . ?
F2 C1 F3 109.0(14) . . ?
F1 C1 F3 107.9(11) . . ?
F1A C1 C2 111.3(5) . . ?
F3A C1 C2 115.6(8) . . ?
F2A C1 C2 114.1(9) . . ?
F2 C1 C2 108.6(10) . . ?
F1 C1 C2 109.4(7) . . ?
F3 C1 C2 111.6(8) . . ?
F1A F1 C1 107(6) . . ?
F1A F1 F2A 135(6) . . ?
C1 F1 F2A 41.9(9) . . ?
F2A F2 C1 67(5) . . ?
F2A F2 F3A 93(5) . . ?
C1 F2 F3A 40.7(8) . . ?
F3A F3 C1 89(6) . . ?
F3A F3 F1A 114(7) . . ?
C1 F3 F1A 41.3(7) . . ?
F1 F1A C1 63(6) . . ?
F1 F1A F3 101(6) . . ?
C1 F1A F3 39.8(6) . . ?
F1 F1A F3A 97(6) . . ?
C1 F1A F3A 36.7(6) . . ?
F3 F1A F3A 6.4(12) . . ?
F1 F1A F2A 41(6) . . ?
C1 F1A F2A 36.8(7) . . ?
F3 F1A F2A 64.9(8) . . ?
F3A F1A F2A 59.0(8) . . ?
F2 F2A C1 99(6) . . ?
F2 F2A F1 141(6) . . ?
C1 F2A F1 42.2(8) . . ?
F2 F2A F1A 138(5) . . ?
C1 F2A F1A 40.2(8) . . ?
F1 F2A F1A 4.7(9) . . ?
F3 F3A C1 80(6) . . ?
F3 F3A F1A 60(6) . . ?
C1 F3A F1A 37.4(6) . . ?
F3 F3A F2 121(6) . . ?
C1 F3A F2 41.4(8) . . ?
F1A F3A F2 67.2(9) . . ?
O1 C2 C3 128.1(3) . . ?
O1 C2 C1 113.3(3) . . ?
C3 C2 C1 118.6(3) . . ?
C4 C3 C2 121.9(3) . . ?
O2 C4 C3 128.3(3) . . ?
O2 C4 C5 113.4(3) . . ?
C3 C4 C5 118.3(3) . . ?
F6 C5 F5 108.6(3) . . ?
F6 C5 F4 106.0(3) . . ?
F5 C5 F4 104.9(3) . . ?
F6 C5 C4 110.6(3) . . ?
F5 C5 C4 114.1(3) . . ?
F4 C5 C4 112.2(3) . . ?
C4 O2 Cu1 124.34(18) . . ?
O3 Cu2 O6 179.28(8) . . ?
O3 Cu2 O5 86.93(8) . . ?
O6 Cu2 O5 92.37(8) . . ?
O3 Cu2 O4 91.85(8) . . ?
O6 Cu2 O4 88.85(8) . . ?
O5 Cu2 O4 178.71(7) . . ?
O3 Cu2 N4 95.49(8) . . ?
O6 Cu2 N4 84.30(8) . . ?
O5 Cu2 N4 85.63(8) . . ?
O4 Cu2 N4 94.07(8) . . ?
O3 Cu2 N8 84.89(8) . . ?
O6 Cu2 N8 95.30(8) . . ?
O5 Cu2 N8 93.06(8) . . ?
O4 Cu2 N8 87.24(8) . . ?
N4 Cu2 N8 178.62(8) . . ?
C7 O3 Cu2 125.17(19) . . ?
F9 C6 F8 106.9(2) . . ?
F9 C6 F7 106.8(3) . . ?
F8 C6 F7 107.0(3) . . ?
F9 C6 C7 110.7(2) . . ?
F8 C6 C7 113.9(3) . . ?
F7 C6 C7 111.2(2) . . ?
O3 C7 C8 128.2(3) . . ?
O3 C7 C6 112.5(3) . . ?
C8 C7 C6 119.2(3) . . ?
C7 C8 C9 121.7(3) . . ?
O4 C9 C8 128.4(3) . . ?
O4 C9 C10 114.6(3) . . ?
C8 C9 C10 117.0(3) . . ?
F12 C10 F10 107.8(3) . . ?
F12 C10 F11 105.6(3) . . ?
F10 C10 F11 107.6(3) . . ?
F12 C10 C9 112.2(3) . . ?
F10 C10 C9 113.2(3) . . ?
F11 C10 C9 110.0(3) . . ?
C9 O4 Cu2 123.61(18) . . ?
C12 O5 Cu2 123.46(18) . . ?
F13 C11 F15 107.6(3) . . ?
F13 C11 F14 106.6(3) . . ?
F15 C11 F14 107.7(3) . . ?
F13 C11 C12 111.6(3) . . ?
F15 C11 C12 113.0(3) . . ?
F14 C11 C12 110.2(3) . . ?
O5 C12 C13 128.1(3) . . ?
O5 C12 C11 113.9(2) . . ?
C13 C12 C11 118.0(3) . . ?
C14 C13 C12 121.9(3) . . ?
O6 C14 C13 128.6(3) . . ?
O6 C14 C15 112.5(3) . . ?
C13 C14 C15 118.8(3) . . ?
F16 C15 F18 106.7(3) . . ?
F16 C15 F17 106.8(3) . . ?
F18 C15 F17 107.4(3) . . ?
F16 C15 C14 110.9(3) . . ?
F18 C15 C14 111.4(3) . . ?
F17 C15 C14 113.4(3) . . ?
C14 O6 Cu2 124.14(19) . . ?
O03 Cu3 O03 180.00(10) 2_787 . ?
O03 Cu3 O7 93.29(8) 2_787 . ?
O03 Cu3 O7 86.71(8) . . ?
O03 Cu3 O7 86.71(8) 2_787 2_787 ?
O03 Cu3 O7 93.29(8) . 2_787 ?
O7 Cu3 O7 180.0 . 2_787 ?
O03 Cu3 O8 80.62(7) 2_787 2_787 ?
O03 Cu3 O8 99.38(7) . 2_787 ?
O7 Cu3 O8 95.04(8) . 2_787 ?
O7 Cu3 O8 84.96(8) 2_787 2_787 ?
O03 Cu3 O8 99.38(7) 2_787 . ?
O03 Cu3 O8 80.62(7) . . ?
O7 Cu3 O8 84.96(8) . . ?
O7 Cu3 O8 95.04(8) 2_787 . ?
O8 Cu3 O8 180.000(1) 2_787 . ?
C17 O7 Cu3 127.6(2) . . ?
F19 C16 F20 107.1(3) . . ?
F19 C16 F21 107.7(3) . . ?
F20 C16 F21 105.5(3) . . ?
F19 C16 C17 114.5(3) . . ?
F20 C16 C17 111.2(3) . . ?
F21 C16 C17 110.4(3) . . ?
O7 C17 C18 128.9(3) . . ?
O7 C17 C16 113.0(3) . . ?
C18 C17 C16 118.0(3) . . ?
C17 C18 C19 122.9(3) . . ?
O8 C19 C18 128.1(3) . . ?
O8 C19 C20 114.2(3) . . ?
C18 C19 C20 117.7(3) . . ?
F22A C20 F23A 102.1(9) . . ?
F22A C20 F23 134.5(7) . . ?
F23A C20 F23 74.8(8) . . ?
F22A C20 F24 37.0(8) . . ?
F23A C20 F24 130.1(8) . . ?
F23 C20 F24 111.6(9) . . ?
F22A C20 F24A 105.0(8) . . ?
F23A C20 F24A 108.9(10) . . ?
F23 C20 F24A 40.6(8) . . ?
F24 C20 F24A 72.9(9) . . ?
F22A C20 F22 76.8(8) . . ?
F23A C20 F22 27.6(9) . . ?
F23 C20 F22 100.5(7) . . ?
F24 C20 F22 110.6(9) . . ?
F24A C20 F22 126.8(9) . . ?
F22A C20 C19 111.7(5) . . ?
F23A C20 C19 111.3(7) . . ?
F23 C20 C19 111.4(5) . . ?
F24 C20 C19 111.2(6) . . ?
F24A C20 C19 116.6(6) . . ?
F22 C20 C19 111.0(6) . . ?
F22A F22 F23A 124(2) . . ?
F22A F22 C20 51.4(5) . . ?
F23A F22 C20 77.7(17) . . ?
F23A F23 F24A 115.1(14) . . ?
F23A F23 C20 53.0(6) . . ?
F24A F23 C20 70.4(11) . . ?
F22A F24 C20 73.7(14) . . ?
F22A F24 F24A 120.9(18) . . ?
C20 F24 F24A 55.1(6) . . ?
F24 F22A C20 69.3(12) . . ?
F24 F22A F22 116.7(15) . . ?
C20 F22A F22 51.7(5) . . ?
F23 F23A C20 52.1(7) . . ?
F23 F23A F22 123(2) . . ?
C20 F23A F22 74.6(17) . . ?
F23 F24A C20 69.0(9) . . ?
F23 F24A F24 118.6(14) . . ?
C20 F24A F24 52.0(6) . . ?
C19 O8 Cu3 122.3(2) . . ?
N1 O01 Cu1 124.07(16) . . ?
O01 N1 C07 125.2(2) . . ?
O01 N1 C01 122.0(2) . . ?
C07 N1 C01 111.8(2) . . ?
N1 C01 C03 110.6(2) . . ?
N1 C01 C02 105.6(2) . . ?
C03 C01 C02 110.6(3) . . ?
N1 C01 C04 100.1(2) . . ?
C03 C01 C04 115.4(2) . . ?
C02 C01 C04 113.6(3) . . ?
N2 C04 C06 110.0(2) . . ?
N2 C04 C05 105.7(2) . . ?
C06 C04 C05 110.6(3) . . ?
N2 C04 C01 100.6(2) . . ?
C06 C04 C01 114.9(3) . . ?
C05 C04 C01 114.0(2) . . ?
O02 N2 C07 125.7(2) . . ?
O02 N2 C04 122.3(2) . . ?
C07 N2 C04 111.3(2) . . ?
N1 C07 N2 108.5(2) . . ?
N1 C07 C08 126.1(3) . . ?
N2 C07 C08 125.4(2) . . ?
C09 C08 C014 103.8(2) . . ?
C09 C08 C07 127.2(3) . . ?
C014 C08 C07 128.9(3) . . ?
N3 C09 C08 107.5(2) . . ?
C09 N3 N4 112.0(2) . . ?
C09 N3 C010 129.1(2) . . ?
N4 N3 C010 118.9(2) . . ?
C011 C010 N3 115.5(3) . . ?
C010 C011 C012 111.5(3) . . ?
C013 C012 C011 115.3(4) . . ?
C014 N4 N3 104.7(2) . . ?
C014 N4 Cu2 125.04(18) . . ?
N3 N4 Cu2 129.81(17) . . ?
N4 C014 C08 112.0(2) . . ?
N5 O03 Cu3 123.48(15) . . ?
O03 N5 C021 124.3(2) . . ?
O03 N5 C015 121.9(2) . . ?
C021 N5 C015 112.1(2) . . ?
N5 C015 C017 110.8(2) . . ?
N5 C015 C016 105.6(2) . . ?
C017 C015 C016 110.7(2) . . ?
N5 C015 C018 99.5(2) . . ?
C017 C015 C018 115.6(2) . . ?
C016 C015 C018 113.6(2) . . ?
N6 C018 C020 109.5(2) . . ?
N6 C018 C019 106.0(2) . . ?
C020 C018 C019 111.0(2) . . ?
N6 C018 C015 100.5(2) . . ?
C020 C018 C015 114.8(2) . . ?
C019 C018 C015 114.1(2) . . ?
O04 N6 C021 125.5(2) . . ?
O04 N6 C018 122.3(2) . . ?
C021 N6 C018 111.8(2) . . ?
N5 C021 N6 107.9(2) . . ?
N5 C021 C022 126.7(2) . . ?
N6 C021 C022 125.3(2) . . ?
C023 C022 C028 104.1(2) . . ?
C023 C022 C021 127.0(2) . . ?
C028 C022 C021 128.9(3) . . ?
N7 C023 C022 107.4(2) . . ?
C023 N7 N8 112.3(2) . . ?
C023 N7 C024 126.5(2) . . ?
N8 N7 C024 121.1(2) . . ?
C025 C024 N7 113.5(3) . . ?
C024 C025 C026 113.2(4) . . ?
C027 C026 C025 111.4(5) . . ?
C028 N8 N7 104.5(2) . . ?
C028 N8 Cu2 122.68(18) . . ?
N7 N8 Cu2 132.39(17) . . ?
N8 C028 C022 111.8(2) . . ?
C3A C2A C1A 113.8(4) . . ?
C2A C3A C3A 116.4(5) . 2_786 ?
C1B C2B C3B 115.1(3) . . ?
C3B C3B C2B 114.6(4) 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 1.9552(18) 2_665 ?
Cu1 O1 1.9553(18) . ?
Cu1 O2 1.9703(19) 2_665 ?
Cu1 O2 1.9703(19) . ?
Cu1 O01 2.337(2) . ?
Cu1 O01 2.337(2) 2_665 ?
O1 C2 1.254(3) . ?
C1 F1A 1.347(12) . ?
C1 F3A 1.324(15) . ?
C1 F2A 1.250(15) . ?
C1 F2 1.343(18) . ?
C1 F1 1.259(12) . ?
C1 F3 1.306(14) . ?
C1 C2 1.533(4) . ?
F1 F1A 0.23(3) . ?
F1 F2A 1.86(3) . ?
F2 F2A 0.34(5) . ?
F2 F3A 2.01(3) . ?
F3 F3A 0.26(5) . ?
F3 F1A 2.02(2) . ?
F1A F3A 2.13(2) . ?
F1A F2A 2.03(2) . ?
C2 C3 1.386(4) . ?
C3 C4 1.378(4) . ?
C4 O2 1.254(3) . ?
C4 C5 1.523(4) . ?
C5 F6 1.301(4) . ?
C5 F5 1.311(4) . ?
C5 F4 1.319(4) . ?
Cu2 O3 1.9405(19) . ?
Cu2 O6 1.9436(18) . ?
Cu2 O5 1.9779(19) . ?
Cu2 O4 1.9848(19) . ?
Cu2 N4 2.460(2) . ?
Cu2 N8 2.458(2) . ?
O3 C7 1.259(3) . ?
C6 F9 1.319(4) . ?
C6 F8 1.325(4) . ?
C6 F7 1.328(4) . ?
C6 C7 1.522(4) . ?
C7 C8 1.380(4) . ?
C8 C9 1.391(4) . ?
C9 O4 1.254(3) . ?
C9 C10 1.530(4) . ?
C10 F12 1.311(4) . ?
C10 F10 1.315(4) . ?
C10 F11 1.326(4) . ?
O5 C12 1.254(3) . ?
C11 F13 1.312(4) . ?
C11 F15 1.317(4) . ?
C11 F14 1.323(4) . ?
C11 C12 1.533(4) . ?
C12 C13 1.390(4) . ?
C13 C14 1.381(4) . ?
C14 O6 1.261(3) . ?
C14 C15 1.527(4) . ?
C15 F16 1.315(4) . ?
C15 F18 1.316(4) . ?
C15 F17 1.319(4) . ?
Cu3 O03 2.0082(19) 2_787 ?
Cu3 O03 2.0083(19) . ?
Cu3 O7 2.023(2) . ?
Cu3 O7 2.023(2) 2_787 ?
Cu3 O8 2.217(2) 2_787 ?
Cu3 O8 2.217(2) . ?
O7 C17 1.254(4) . ?
C16 F19 1.313(4) . ?
C16 F20 1.319(4) . ?
C16 F21 1.314(4) . ?
C16 C17 1.523(5) . ?
C17 C18 1.376(4) . ?
C18 C19 1.396(4) . ?
C19 O8 1.241(4) . ?
C19 C20 1.524(5) . ?
C20 F22A 1.287(10) . ?
C20 F23A 1.310(13) . ?
C20 F23 1.294(9) . ?
C20 F24 1.254(11) . ?
C20 F24A 1.305(9) . ?
C20 F22 1.292(9) . ?
F22 F22A 1.603(17) . ?
F22 F23A 0.62(2) . ?
F23 F23A 1.582(18) . ?
F23 F24A 0.902(17) . ?
F24 F22A 0.808(18) . ?
F24 F24A 1.522(18) . ?
O01 N1 1.294(3) . ?
N1 C07 1.336(4) . ?
N1 C01 1.505(4) . ?
C01 C03 1.513(4) . ?
C01 C02 1.533(4) . ?
C01 C04 1.542(4) . ?
C04 N2 1.503(4) . ?
C04 C06 1.518(4) . ?
C04 C05 1.531(4) . ?
N2 O02 1.274(3) . ?
N2 C07 1.356(4) . ?
C07 C08 1.434(4) . ?
C08 C09 1.397(4) . ?
C08 C014 1.403(4) . ?
C09 N3 1.331(4) . ?
N3 N4 1.368(3) . ?
N3 C010 1.469(4) . ?
C010 C011 1.451(5) . ?
C011 C012 1.543(5) . ?
C012 C013 1.451(6) . ?
N4 C014 1.326(4) . ?
O03 N5 1.311(3) . ?
N5 C021 1.333(4) . ?
N5 C015 1.509(3) . ?
C015 C017 1.520(4) . ?
C015 C016 1.530(4) . ?
C015 C018 1.546(4) . ?
C018 N6 1.503(3) . ?
C018 C020 1.521(4) . ?
C018 C019 1.526(4) . ?
N6 O04 1.268(3) . ?
N6 C021 1.357(4) . ?
C021 C022 1.434(4) . ?
C022 C023 1.388(4) . ?
C022 C028 1.404(4) . ?
C023 N7 1.325(4) . ?
N7 N8 1.368(3) . ?
N7 C024 1.471(4) . ?
C024 C025 1.457(5) . ?
C025 C026 1.559(6) . ?
C026 C027 1.440(7) . ?
N8 C028 1.325(4) . ?
C1A C2A 1.511(6) . ?
C2A C3A 1.479(6) . ?
C3A C3A 1.492(8) 2_786 ?
C1B C2B 1.502(6) . ?
C2B C3B 1.513(5) . ?
C3B C3B 1.502(8) 2_666 ?
