#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306227.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_4306227
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                98.3060(10)
_cell_angle_beta                 111.5550(10)
_cell_angle_gamma                97.4700(10)
_cell_formula_units_Z            4
_cell_length_a                   21.2235(14)
_cell_length_b                   13.1298(9)
_cell_length_c                   13.4138(9)
_cell_measurement_reflns_used    9525
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.15
_cell_volume                     3371.3(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      130(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0427
_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            14566
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0008(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   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         9592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_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          0.1074
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                8580
_reflns_number_total             9592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_27.cif
_cod_data_source_block           hex130
_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               4306227
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 0.01927(13) Uani 1 2 d S . .
O1 O 0.43181(9) 0.37069(13) -0.03580(14) 0.0227(4) Uani 1 1 d . . .
C1 C 0.33834(14) 0.2510(2) -0.0429(2) 0.0299(7) Uani 1 1 d . . .
F1 F 0.37782(11) 0.19117(15) 0.0105(2) 0.0793(8) Uani 1 1 d . . .
F2 F 0.31599(13) 0.21105(17) -0.14712(17) 0.0791(8) Uani 1 1 d . . .
F3 F 0.28443(10) 0.24214(14) -0.01601(18) 0.0527(5) Uani 1 1 d . . .
C2 C 0.37873(13) 0.3636(2) -0.0146(2) 0.0220(6) Uani 1 1 d . . .
C3 C 0.35457(14) 0.4434(2) 0.0308(2) 0.0273(6) Uani 1 1 d . . .
H3A H 0.3142 0.4268 0.0423 0.033 Uiso 1 1 calc R . .
C4 C 0.38870(13) 0.5469(2) 0.0596(2) 0.0219(6) Uani 1 1 d . . .
C5 C 0.36030(15) 0.6289(2) 0.1144(2) 0.0307(7) Uani 1 1 d . . .
F4 F 0.35778(10) 0.71326(13) 0.07102(17) 0.0474(5) Uani 1 1 d . . .
F5 F 0.29712(11) 0.59522(15) 0.1068(2) 0.0692(7) Uani 1 1 d . . .
F6 F 0.40094(13) 0.6611(2) 0.21885(16) 0.0767(8) Uani 1 1 d . . .
O2 O 0.44238(9) 0.58455(13) 0.04804(14) 0.0224(4) Uani 1 1 d . . .
Cu2 Cu 0.754940(15) 0.99294(2) 0.52203(2) 0.02025(12) Uani 1 1 d . . .
O3 O 0.67597(9) 1.05467(13) 0.51770(14) 0.0216(4) Uani 1 1 d . . .
C6 C 0.59582(14) 1.1263(2) 0.5696(2) 0.0272(6) Uani 1 1 d . . .
F7 F 0.54632(9) 1.08860(15) 0.47017(15) 0.0504(5) Uani 1 1 d . . .
F8 F 0.56549(9) 1.12693(14) 0.64052(15) 0.0424(4) Uani 1 1 d . . .
F9 F 0.62039(9) 1.22510(13) 0.57339(17) 0.0430(5) Uani 1 1 d . . .
C7 C 0.65292(13) 1.06306(19) 0.5919(2) 0.0214(6) Uani 1 1 d . . .
C8 C 0.67483(14) 1.0257(2) 0.6877(2) 0.0276(6) Uani 1 1 d . . .
H8A H 0.6546 1.0404 0.7376 0.033 Uiso 1 1 calc R . .
C9 C 0.72646(14) 0.96652(19) 0.7114(2) 0.0233(6) Uani 1 1 d . . .
C10 C 0.74379(16) 0.9253(2) 0.8175(2) 0.0343(7) Uani 1 1 d . . .
F10 F 0.73528(12) 0.98798(15) 0.89548(15) 0.0569(6) Uani 1 1 d . . .
F11 F 0.70311(12) 0.83226(15) 0.79816(17) 0.0610(6) Uani 1 1 d . . .
F12 F 0.80747(11) 0.9098(2) 0.85599(17) 0.0650(6) Uani 1 1 d . . .
O4 O 0.75988(9) 0.94004(13) 0.65562(14) 0.0235(4) Uani 1 1 d . . .
O5 O 0.74709(9) 1.04566(13) 0.38808(14) 0.0226(4) Uani 1 1 d . . .
C11 C 0.75416(15) 1.0533(2) 0.2192(2) 0.0299(7) Uani 1 1 d . . .
F13 F 0.68741(10) 1.05346(19) 0.18023(15) 0.0584(6) Uani 1 1 d . . .
F14 F 0.78675(11) 1.15123(13) 0.23359(15) 0.0524(5) Uani 1 1 d . . .
F15 F 0.76669(10) 0.99448(14) 0.14259(14) 0.0440(5) Uani 1 1 d . . .
C12 C 0.77756(13) 1.01635(19) 0.3279(2) 0.0218(6) Uani 1 1 d . . .
C13 C 0.82939(14) 0.9580(2) 0.3500(2) 0.0268(6) Uani 1 1 d . . .
H13A H 0.8480 0.9423 0.2981 0.032 Uiso 1 1 calc R . .
C14 C 0.85419(13) 0.92228(19) 0.4465(2) 0.0225(6) Uani 1 1 d . . .
C15 C 0.91314(14) 0.8625(2) 0.4666(2) 0.0295(6) Uani 1 1 d . . .
F16 F 0.89114(10) 0.76259(14) 0.46074(19) 0.0542(5) Uani 1 1 d . . .
F17 F 0.94218(10) 0.86658(16) 0.39478(17) 0.0529(5) Uani 1 1 d . . .
F18 F 0.96224(10) 0.89938(18) 0.56460(17) 0.0664(7) Uani 1 1 d . . .
O6 O 0.83367(9) 0.93116(13) 0.52396(14) 0.0221(4) Uani 1 1 d . . .
Cu3 Cu 1.0000 1.5000 1.0000 0.01815(13) Uani 1 2 d S . .
O7 O 1.07339(9) 1.62795(16) 1.02751(15) 0.0330(5) Uani 1 1 d . . .
C16 C 1.15001(17) 1.7532(3) 1.0009(3) 0.0410(8) Uani 1 1 d . . .
F19 F 1.19926(11) 1.76659(15) 0.96324(19) 0.0604(6) Uani 1 1 d . . .
F20 F 1.17841(14) 1.79761(18) 1.10655(18) 0.0788(8) Uani 1 1 d . . .
F21 F 1.10406(13) 1.80849(17) 0.9549(2) 0.0843(8) Uani 1 1 d . . .
C17 C 1.11566(14) 1.6393(2) 0.9827(2) 0.0291(6) Uani 1 1 d . . .
C18 C 1.13266(14) 1.5641(2) 0.9199(2) 0.0312(7) Uani 1 1 d . . .
H18A H 1.1637 1.5855 0.8894 0.037 Uiso 1 1 calc R . .
C19 C 1.10533(14) 1.4569(2) 0.8999(2) 0.0300(7) Uani 1 1 d . . .
C20 C 1.12595(17) 1.3819(3) 0.8243(3) 0.0444(8) Uani 1 1 d . . .
F22 F 1.1308(5) 1.2943(6) 0.8566(11) 0.095(5) Uani 0.50 1 d P . .
F23 F 1.1882(4) 1.4157(7) 0.8339(8) 0.071(3) Uani 0.50 1 d P . .
F24 F 1.0834(6) 1.3652(11) 0.7266(9) 0.127(6) Uani 0.50 1 d P . .
F22A F 1.1609(8) 1.4248(8) 0.7729(11) 0.136(6) Uani 0.50 1 d P . .
F23A F 1.1596(7) 1.3151(10) 0.8740(10) 0.137(6) Uani 0.50 1 d P . .
F24A F 1.0723(5) 1.3210(9) 0.7483(9) 0.084(4) Uani 0.50 1 d P . .
O8 O 1.06517(9) 1.41296(15) 0.93562(16) 0.0329(5) Uani 1 1 d . . .
O01 O 0.53694(9) 0.48098(13) 0.18227(14) 0.0238(4) Uani 1 1 d . . .
N1 N 0.59796(11) 0.46618(16) 0.23875(17) 0.0203(5) Uani 1 1 d . . .
C01 C 0.61145(14) 0.35900(19) 0.2551(2) 0.0237(6) Uani 1 1 d . . .
C02 C 0.58281(16) 0.3331(2) 0.3400(2) 0.0328(7) Uani 1 1 d . . .
H02A H 0.5332 0.3200 0.3074 0.049 Uiso 1 1 calc R . .
H02B H 0.5995 0.3913 0.4014 0.049 Uiso 1 1 calc R . .
H02C H 0.5978 0.2718 0.3643 0.049 Uiso 1 1 calc R . .
C03 C 0.57527(14) 0.2787(2) 0.1489(2) 0.0289(6) Uani 1 1 d . . .
H03A H 0.5262 0.2698 0.1275 0.043 Uiso 1 1 calc R . .
H03B H 0.5891 0.2128 0.1589 0.043 Uiso 1 1 calc R . .
H03C H 0.5876 0.3024 0.0929 0.043 Uiso 1 1 calc R . .
C04 C 0.69114(14) 0.38145(19) 0.2998(2) 0.0231(6) Uani 1 1 d . . .
C05 C 0.72013(14) 0.3720(2) 0.2109(2) 0.0287(6) Uani 1 1 d . . .
H05A H 0.7697 0.3869 0.2445 0.043 Uiso 1 1 calc R . .
H05B H 0.7047 0.4211 0.1652 0.043 Uiso 1 1 calc R . .
H05C H 0.7042 0.3019 0.1672 0.043 Uiso 1 1 calc R . .
C06 C 0.72585(15) 0.3219(2) 0.3867(2) 0.0320(7) Uani 1 1 d . . .
H06A H 0.7751 0.3405 0.4096 0.048 Uiso 1 1 calc R . .
H06B H 0.7107 0.2478 0.3570 0.048 Uiso 1 1 calc R . .
H06C H 0.7138 0.3397 0.4484 0.048 Uiso 1 1 calc R . .
N2 N 0.70699(11) 0.49693(16) 0.34917(17) 0.0223(5) Uani 1 1 d . . .
O02 O 0.76770(9) 0.54580(14) 0.41323(15) 0.0294(4) Uani 1 1 d . . .
C07 C 0.65196(13) 0.54197(19) 0.3038(2) 0.0193(5) Uani 1 1 d . . .
C08 C 0.65197(13) 0.65245(19) 0.3244(2) 0.0199(5) Uani 1 1 d . . .
C09 C 0.59699(13) 0.70185(19) 0.2798(2) 0.0207(6) Uani 1 1 d . . .
H09A H 0.5528 0.6693 0.2296 0.025 Uiso 1 1 calc R . .
N3 N 0.61936(10) 0.80418(16) 0.32228(17) 0.0204(5) Uani 1 1 d . . .
C010 C 0.58197(14) 0.8906(2) 0.3026(2) 0.0277(6) Uani 1 1 d . . .
H01A H 0.6152 0.9546 0.3166 0.033 Uiso 1 1 calc R . .
H01B H 0.5604 0.9003 0.3548 0.033 Uiso 1 1 calc R . .
C011 C 0.52808(16) 0.8755(2) 0.1908(3) 0.0392(8) Uani 1 1 d . . .
H01C H 0.4926 0.8147 0.1777 0.047 Uiso 1 1 calc R . .
H01D H 0.5485 0.8624 0.1374 0.047 Uiso 1 1 calc R . .
C012 C 0.49545(17) 0.9722(2) 0.1764(3) 0.0395(8) Uani 1 1 d . . .
H01E H 0.4807 0.9899 0.2360 0.047 Uiso 1 1 calc R . .
H01F H 0.5305 1.0307 0.1823 0.047 Uiso 1 1 calc R . .
C013 C 0.4352(2) 0.9596(3) 0.0706(4) 0.0717(13) Uani 1 1 d . . .
H01G H 0.4180 1.0237 0.0678 0.107 Uiso 1 1 calc R . .
H01H H 0.3994 0.9035 0.0649 0.107 Uiso 1 1 calc R . .
H01I H 0.4493 0.9435 0.0108 0.107 Uiso 1 1 calc R . .
N4 N 0.68669(11) 0.82668(16) 0.39556(18) 0.0228(5) Uani 1 1 d . . .
C014 C 0.70626(13) 0.73482(19) 0.3957(2) 0.0213(6) Uani 1 1 d . . .
H01J H 0.7503 0.7260 0.4375 0.026 Uiso 1 1 calc R . .
O03 O 0.96094(8) 1.51626(13) 0.84456(14) 0.0210(4) Uani 1 1 d . . .
N5 N 0.89653(10) 1.52400(16) 0.79321(17) 0.0196(5) Uani 1 1 d . . .
C015 C 0.87690(13) 1.62744(19) 0.7725(2) 0.0219(6) Uani 1 1 d . . .
C016 C 0.89872(15) 1.6512(2) 0.6803(2) 0.0299(6) Uani 1 1 d . . .
H01K H 0.9482 1.6697 0.7079 0.045 Uiso 1 1 calc R . .
H01L H 0.8792 1.7087 0.6533 0.045 Uiso 1 1 calc R . .
H01M H 0.8824 1.5903 0.6219 0.045 Uiso 1 1 calc R . .
C017 C 0.91379(14) 1.7138(2) 0.8749(2) 0.0275(6) Uani 1 1 d . . .
H01N H 0.9624 1.7278 0.8909 0.041 Uiso 1 1 calc R . .
H01O H 0.9064 1.6916 0.9355 0.041 Uiso 1 1 calc R . .
H01P H 0.8959 1.7764 0.8629 0.041 Uiso 1 1 calc R . .
C018 C 0.79768(13) 1.59627(19) 0.7367(2) 0.0220(6) Uani 1 1 d . . .
C019 C 0.77393(14) 1.6064(2) 0.8313(2) 0.0272(6) Uani 1 1 d . . .
H01Q H 0.7245 1.5861 0.8030 0.041 Uiso 1 1 calc R . .
H01R H 0.7879 1.6780 0.8711 0.041 Uiso 1 1 calc R . .
H01S H 0.7944 1.5617 0.8794 0.041 Uiso 1 1 calc R . .
C020 C 0.75527(15) 1.6477(2) 0.6469(2) 0.0300(6) Uani 1 1 d . . .
H02D H 0.7070 1.6245 0.6298 0.045 Uiso 1 1 calc R . .
H02E H 0.7645 1.6285 0.5826 0.045 Uiso 1 1 calc R . .
H02F H 0.7675 1.7227 0.6717 0.045 Uiso 1 1 calc R . .
N6 N 0.78627(10) 1.48049(16) 0.69217(17) 0.0208(5) Uani 1 1 d . . .
O04 O 0.72683(9) 1.42546(14) 0.63261(16) 0.0287(4) Uani 1 1 d . . .
C021 C 0.84513(13) 1.44284(19) 0.7335(2) 0.0191(5) Uani 1 1 d . . .
C022 C 0.85070(13) 1.33469(19) 0.7117(2) 0.0198(6) Uani 1 1 d . . .
C023 C 0.91033(13) 1.2943(2) 0.7487(2) 0.0224(6) Uani 1 1 d . . .
H02G H 0.9544 1.3320 0.7942 0.027 Uiso 1 1 calc R . .
N7 N 0.89308(11) 1.19204(16) 0.70724(17) 0.0229(5) Uani 1 1 d . . .
C024 C 0.93943(14) 1.1166(2) 0.7273(2) 0.0301(7) Uani 1 1 d . . .
H02H H 0.9838 1.1493 0.7298 0.036 Uiso 1 1 calc R . .
H02I H 0.9203 1.0565 0.6664 0.036 Uiso 1 1 calc R . .
C025 C 0.9501(2) 1.0799(4) 0.8291(4) 0.0718(13) Uani 1 1 d . . .
H02J H 0.9055 1.0492 0.8277 0.086 Uiso 1 1 calc R . .
H02K H 0.9706 1.1397 0.8903 0.086 Uiso 1 1 calc R . .
C026 C 0.9969(2) 0.9982(4) 0.8476(4) 0.0693(12) Uani 1 1 d . . .
H02L H 0.9966 0.9699 0.9104 0.083 Uiso 1 1 calc R . .
H02M H 0.9779 0.9406 0.7841 0.083 Uiso 1 1 calc R . .
C027 C 1.0687(2) 1.0410(3) 0.8661(4) 0.0744(13) Uani 1 1 d . . .
H02N H 1.0951 0.9866 0.8773 0.112 Uiso 1 1 calc R . .
H02O H 1.0882 1.0971 0.9297 0.112 Uiso 1 1 calc R . .
H02P H 1.0696 1.0673 0.8034 0.112 Uiso 1 1 calc R . .
N8 N 0.82408(11) 1.16024(16) 0.64343(17) 0.0227(5) Uani 1 1 d . . .
C028 C 0.79892(13) 1.24735(19) 0.6466(2) 0.0207(6) Uani 1 1 d . . .
H02Q H 0.7527 1.2502 0.6101 0.025 Uiso 1 1 calc R . .
C1A C 0.91652(17) 1.2738(3) 0.4808(3) 0.0475(8) Uani 1 1 d . . .
H1AA H 0.8813 1.2467 0.5043 0.071 Uiso 1 1 calc R . .
H1AB H 0.9570 1.2454 0.5134 0.071 Uiso 1 1 calc R . .
H1AC H 0.8999 1.2541 0.4024 0.071 Uiso 1 1 calc R . .
C2A C 0.93447(16) 1.3918(3) 0.5156(3) 0.0452(8) Uani 1 1 d . . .
H2AA H 0.9503 1.4110 0.5947 0.054 Uiso 1 1 calc R . .
H2AB H 0.8931 1.4197 0.4838 0.054 Uiso 1 1 calc R . .
C3A C 0.98966(17) 1.4414(3) 0.4818(3) 0.0438(8) Uani 1 1 d . . .
H3AA H 1.0303 1.4113 0.5115 0.053 Uiso 1 1 calc R . .
H3AB H 0.9731 1.4235 0.4025 0.053 Uiso 1 1 calc R . .
C1B C 0.57004(18) 0.7404(3) 0.5354(3) 0.0507(9) Uani 1 1 d . . .
H1BA H 0.5584 0.7965 0.4977 0.076 Uiso 1 1 calc R . .
H1BB H 0.6141 0.7277 0.5380 0.076 Uiso 1 1 calc R . .
H1BC H 0.5723 0.7595 0.6086 0.076 Uiso 1 1 calc R . .
C2B C 0.51579(16) 0.6425(3) 0.4754(3) 0.0448(8) Uani 1 1 d . . .
H2BA H 0.5131 0.6251 0.4010 0.054 Uiso 1 1 calc R . .
H2BB H 0.4714 0.6569 0.4715 0.054 Uiso 1 1 calc R . .
C3B C 0.52871(15) 0.5473(2) 0.5277(3) 0.0391(7) Uani 1 1 d . . .
H3BA H 0.5712 0.5290 0.5260 0.047 Uiso 1 1 calc R . .
H3BB H 0.5352 0.5663 0.6039 0.047 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 91.84(7) 2_665 2_665 ?
O1 Cu1 O2 88.16(7) . 2_665 ?
O1 Cu1 O2 88.16(7) 2_665 . ?
O1 Cu1 O2 91.84(7) . . ?
O2 Cu1 O2 179.999(1) 2_665 . ?
O1 Cu1 O01 86.71(7) 2_665 2_665 ?
O1 Cu1 O01 93.29(7) . 2_665 ?
O2 Cu1 O01 80.87(7) 2_665 2_665 ?
O2 Cu1 O01 99.13(7) . 2_665 ?
O1 Cu1 O01 93.29(7) 2_665 . ?
O1 Cu1 O01 86.71(7) . . ?
O2 Cu1 O01 99.13(7) 2_665 . ?
O2 Cu1 O01 80.86(7) . . ?
O01 Cu1 O01 179.997(1) 2_665 . ?
C2 O1 Cu1 124.85(17) . . ?
F2 C1 F3 107.2(2) . . ?
F2 C1 F1 108.0(3) . . ?
F3 C1 F1 105.8(2) . . ?
F2 C1 C2 111.5(2) . . ?
F3 C1 C2 113.7(2) . . ?
F1 C1 C2 110.3(2) . . ?
O1 C2 C3 128.1(2) . . ?
O1 C2 C1 113.3(2) . . ?
C3 C2 C1 118.6(2) . . ?
C4 C3 C2 122.0(2) . . ?
O2 C4 C3 128.2(2) . . ?
O2 C4 C5 113.4(2) . . ?
C3 C4 C5 118.4(2) . . ?
F6 C5 F5 108.3(3) . . ?
F6 C5 F4 106.3(2) . . ?
F5 C5 F4 105.9(2) . . ?
F6 C5 C4 110.2(2) . . ?
F5 C5 C4 113.9(2) . . ?
F4 C5 C4 111.8(2) . . ?
C4 O2 Cu1 124.34(16) . . ?
O3 Cu2 O6 179.11(7) . . ?
O3 Cu2 O5 86.73(7) . . ?
O6 Cu2 O5 92.43(7) . . ?
O3 Cu2 O4 91.71(7) . . ?
O6 Cu2 O4 89.13(7) . . ?
O5 Cu2 O4 178.30(7) . . ?
O3 Cu2 N8 85.02(7) . . ?
O6 Cu2 N8 95.31(7) . . ?
O5 Cu2 N8 93.06(7) . . ?
O4 Cu2 N8 87.47(7) . . ?
O3 Cu2 N4 95.55(7) . . ?
O6 Cu2 N4 84.09(7) . . ?
O5 Cu2 N4 85.22(7) . . ?
O4 Cu2 N4 94.26(7) . . ?
N8 Cu2 N4 178.16(7) . . ?
C7 O3 Cu2 125.39(17) . . ?
F9 C6 F8 107.1(2) . . ?
F9 C6 F7 107.1(2) . . ?
F8 C6 F7 106.9(2) . . ?
F9 C6 C7 110.6(2) . . ?
F8 C6 C7 113.7(2) . . ?
F7 C6 C7 111.0(2) . . ?
O3 C7 C8 128.0(2) . . ?
O3 C7 C6 112.5(2) . . ?
C8 C7 C6 119.5(2) . . ?
C7 C8 C9 121.7(3) . . ?
O4 C9 C8 128.4(2) . . ?
O4 C9 C10 114.9(2) . . ?
C8 C9 C10 116.7(2) . . ?
F12 C10 F10 108.1(3) . . ?
F12 C10 F11 106.1(2) . . ?
F10 C10 F11 107.5(2) . . ?
F12 C10 C9 112.0(2) . . ?
F10 C10 C9 113.1(2) . . ?
F11 C10 C9 109.7(2) . . ?
C9 O4 Cu2 123.74(17) . . ?
C12 O5 Cu2 123.47(16) . . ?
F13 C11 F15 107.5(2) . . ?
F13 C11 F14 107.0(2) . . ?
F15 C11 F14 107.5(2) . . ?
F13 C11 C12 111.5(2) . . ?
F15 C11 C12 113.0(2) . . ?
F14 C11 C12 110.1(2) . . ?
O5 C12 C13 127.8(2) . . ?
O5 C12 C11 113.9(2) . . ?
C13 C12 C11 118.3(2) . . ?
C14 C13 C12 122.2(3) . . ?
O6 C14 C13 128.3(2) . . ?
O6 C14 C15 112.7(2) . . ?
C13 C14 C15 119.0(2) . . ?
F18 C15 F16 107.1(3) . . ?
F18 C15 F17 107.3(2) . . ?
F16 C15 F17 106.8(2) . . ?
F18 C15 C14 111.3(2) . . ?
F16 C15 C14 110.9(2) . . ?
F17 C15 C14 113.2(2) . . ?
C14 O6 Cu2 124.20(17) . . ?
O03 Cu3 O03 180.0 2_787 . ?
O03 Cu3 O7 86.66(7) 2_787 2_787 ?
O03 Cu3 O7 93.34(7) . 2_787 ?
O03 Cu3 O7 93.34(7) 2_787 . ?
O03 Cu3 O7 86.65(7) . . ?
O7 Cu3 O7 179.999(2) 2_787 . ?
O03 Cu3 O8 99.41(7) 2_787 . ?
O03 Cu3 O8 80.59(7) . . ?
O7 Cu3 O8 95.37(7) 2_787 . ?
O7 Cu3 O8 84.63(7) . . ?
O03 Cu3 O8 80.59(7) 2_787 2_787 ?
O03 Cu3 O8 99.41(7) . 2_787 ?
O7 Cu3 O8 84.63(7) 2_787 2_787 ?
O7 Cu3 O8 95.37(7) . 2_787 ?
O8 Cu3 O8 180.000(1) . 2_787 ?
C17 O7 Cu3 127.83(19) . . ?
F21 C16 F19 107.9(3) . . ?
F21 C16 F20 105.8(3) . . ?
F19 C16 F20 106.7(3) . . ?
F21 C16 C17 110.7(3) . . ?
F19 C16 C17 114.3(3) . . ?
F20 C16 C17 111.1(3) . . ?
O7 C17 C18 128.8(3) . . ?
O7 C17 C16 113.0(3) . . ?
C18 C17 C16 118.2(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) . . ?
F24 C20 F24A 33.7(7) . . ?
F24 C20 F23 111.8(8) . . ?
F24A C20 F23 134.3(6) . . ?
F24 C20 F22 109.9(9) . . ?
F24A C20 F22 79.5(8) . . ?
F23 C20 F22 102.2(6) . . ?
F24 C20 F23A 127.1(8) . . ?
F24A C20 F23A 102.2(8) . . ?
F23 C20 F23A 77.5(7) . . ?
F22 C20 F23A 25.9(8) . . ?
F24 C20 F22A 75.5(8) . . ?
F24A C20 F22A 105.1(7) . . ?
F23 C20 F22A 38.0(7) . . ?
F22 C20 F22A 126.6(8) . . ?
F23A C20 F22A 108.1(9) . . ?
F24 C20 C19 111.5(6) . . ?
F24A C20 C19 110.9(6) . . ?
F23 C20 C19 111.1(5) . . ?
F22 C20 C19 110.1(6) . . ?
F23A C20 C19 112.6(6) . . ?
F22A C20 C19 116.8(5) . . ?
F23A F22 C20 78.7(16) . . ?
F23A F22 F24A 122(2) . . ?
C20 F22 F24A 50.1(5) . . ?
F22A F23 C20 72.5(11) . . ?
F22A F23 F23A 114.5(14) . . ?
C20 F23 F23A 51.7(5) . . ?
F24A F24 C20 75.3(15) . . ?
F24A F24 F22A 122.2(18) . . ?
C20 F24 F22A 53.9(6) . . ?
F23 F22A C20 69.5(10) . . ?
F23 F22A F24 118.0(14) . . ?
C20 F22A F24 50.6(6) . . ?
F22 F23A C20 75.4(17) . . ?
F22 F23A F23 124(2) . . ?
C20 F23A F23 50.8(5) . . ?
F24 F24A C20 71.0(14) . . ?
F24 F24A F22 116.8(16) . . ?
C20 F24A F22 50.4(5) . . ?
C19 O8 Cu3 121.94(19) . . ?
N1 O01 Cu1 123.97(14) . . ?
O01 N1 C07 125.1(2) . . ?
O01 N1 C01 121.99(19) . . ?
C07 N1 C01 111.8(2) . . ?
N1 C01 C03 110.8(2) . . ?
N1 C01 C02 105.8(2) . . ?
C03 C01 C02 110.4(2) . . ?
N1 C01 C04 100.25(19) . . ?
C03 C01 C04 115.3(2) . . ?
C02 C01 C04 113.4(2) . . ?
N2 C04 C06 110.1(2) . . ?
N2 C04 C05 105.5(2) . . ?
C06 C04 C05 110.7(2) . . ?
N2 C04 C01 100.46(19) . . ?
C06 C04 C01 115.1(2) . . ?
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(2) . . ?
N2 C07 C08 125.4(2) . . ?
C09 C08 C014 104.2(2) . . ?
C09 C08 C07 127.4(2) . . ?
C014 C08 C07 128.4(2) . . ?
N3 C09 C08 107.3(2) . . ?
C09 N3 N4 112.0(2) . . ?
C09 N3 C010 129.3(2) . . ?
N4 N3 C010 118.7(2) . . ?
N3 C010 C011 115.0(2) . . ?
C010 C011 C012 110.9(2) . . ?
C013 C012 C011 114.7(3) . . ?
C014 N4 N3 104.9(2) . . ?
C014 N4 Cu2 125.32(17) . . ?
N3 N4 Cu2 129.21(15) . . ?
N4 C014 C08 111.5(2) . . ?
N5 O03 Cu3 123.26(14) . . ?
O03 N5 C021 124.4(2) . . ?
O03 N5 C015 121.81(19) . . ?
C021 N5 C015 112.1(2) . . ?
N5 C015 C017 111.0(2) . . ?
N5 C015 C016 105.7(2) . . ?
C017 C015 C016 110.6(2) . . ?
N5 C015 C018 99.53(19) . . ?
C017 C015 C018 115.3(2) . . ?
C016 C015 C018 113.7(2) . . ?
N6 C018 C020 109.4(2) . . ?
N6 C018 C019 106.2(2) . . ?
C020 C018 C019 110.9(2) . . ?
N6 C018 C015 100.37(19) . . ?
C020 C018 C015 114.9(2) . . ?
C019 C018 C015 114.1(2) . . ?
O04 N6 C021 125.6(2) . . ?
O04 N6 C018 122.5(2) . . ?
C021 N6 C018 111.6(2) . . ?
N5 C021 N6 108.0(2) . . ?
N5 C021 C022 126.6(2) . . ?
N6 C021 C022 125.4(2) . . ?
C023 C022 C028 104.3(2) . . ?
C023 C022 C021 126.9(2) . . ?
C028 C022 C021 128.8(2) . . ?
N7 C023 C022 107.4(2) . . ?
C023 N7 N8 112.2(2) . . ?
C023 N7 C024 126.4(2) . . ?
N8 N7 C024 121.4(2) . . ?
N7 C024 C025 113.4(3) . . ?
C024 C025 C026 113.0(3) . . ?
C027 C026 C025 113.5(4) . . ?
C028 N8 N7 104.6(2) . . ?
C028 N8 Cu2 122.53(17) . . ?
N7 N8 Cu2 132.32(15) . . ?
N8 C028 C022 111.5(2) . . ?
C1A C2A C3A 113.2(3) . . ?
C3A C3A C2A 114.5(3) 2_786 . ?
C1B C2B C3B 114.4(3) . . ?
C3B C3B C2B 113.8(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) 2_665 ?
Cu1 O1 1.9552(17) . ?
Cu1 O2 1.9667(17) 2_665 ?
Cu1 O2 1.9668(17) . ?
Cu1 O01 2.3395(17) 2_665 ?
Cu1 O01 2.3396(17) . ?
O1 C2 1.254(3) . ?
C1 F2 1.301(4) . ?
C1 F3 1.316(3) . ?
C1 F1 1.313(4) . ?
C1 C2 1.528(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.381(4) . ?
C4 O2 1.254(3) . ?
C4 C5 1.525(4) . ?
C5 F6 1.316(4) . ?
C5 F5 1.318(3) . ?
C5 F4 1.322(3) . ?
Cu2 O3 1.9403(17) . ?
Cu2 O6 1.9435(17) . ?
Cu2 O5 1.9760(17) . ?
Cu2 O4 1.9862(18) . ?
Cu2 N8 2.450(2) . ?
Cu2 N4 2.458(2) . ?
O3 C7 1.258(3) . ?
C6 F9 1.321(3) . ?
C6 F8 1.329(3) . ?
C6 F7 1.332(3) . ?
C6 C7 1.521(4) . ?
C7 C8 1.382(4) . ?
C8 C9 1.393(4) . ?
C9 O4 1.250(3) . ?
C9 C10 1.532(4) . ?
C10 F12 1.313(4) . ?
C10 F10 1.316(3) . ?
C10 F11 1.332(4) . ?
O5 C12 1.255(3) . ?
C11 F13 1.318(3) . ?
C11 F15 1.322(3) . ?
C11 F14 1.330(3) . ?
C11 C12 1.531(4) . ?
C12 C13 1.390(4) . ?
C13 C14 1.382(4) . ?
C14 O6 1.262(3) . ?
C14 C15 1.524(4) . ?
C15 F18 1.315(4) . ?
C15 F16 1.315(3) . ?
C15 F17 1.324(3) . ?
Cu3 O03 1.9962(17) 2_787 ?
Cu3 O03 1.9962(17) . ?
Cu3 O7 2.025(2) 2_787 ?
Cu3 O7 2.026(2) . ?
Cu3 O8 2.229(2) . ?
Cu3 O8 2.229(2) 2_787 ?
O7 C17 1.255(3) . ?
C16 F21 1.315(4) . ?
C16 F19 1.321(4) . ?
C16 F20 1.325(4) . ?
C16 C17 1.520(4) . ?
C17 C18 1.374(4) . ?
C18 C19 1.398(4) . ?
C19 O8 1.241(3) . ?
C19 C20 1.529(4) . ?
C20 F24 1.256(11) . ?
C20 F24A 1.285(10) . ?
C20 F23 1.290(8) . ?
C20 F22 1.289(8) . ?
C20 F23A 1.307(11) . ?
C20 F22A 1.313(9) . ?
F22 F23A 0.581(17) . ?
F22 F24A 1.646(16) . ?
F23 F22A 0.847(16) . ?
F23 F23A 1.625(16) . ?
F24 F24A 0.736(16) . ?
F24 F22A 1.573(17) . ?
O01 N1 1.295(3) . ?
N1 C07 1.335(3) . ?
N1 C01 1.503(3) . ?
C01 C03 1.511(4) . ?
C01 C02 1.532(4) . ?
C01 C04 1.543(4) . ?
C04 N2 1.505(3) . ?
C04 C06 1.514(4) . ?
C04 C05 1.527(4) . ?
N2 O02 1.274(3) . ?
N2 C07 1.358(3) . ?
C07 C08 1.437(4) . ?
C08 C09 1.392(4) . ?
C08 C014 1.407(4) . ?
C09 N3 1.330(3) . ?
N3 N4 1.367(3) . ?
N3 C010 1.467(3) . ?
C010 C011 1.480(4) . ?
C011 C012 1.526(4) . ?
C012 C013 1.491(5) . ?
N4 C014 1.326(3) . ?
O03 N5 1.311(3) . ?
N5 C021 1.333(3) . ?
N5 C015 1.505(3) . ?
C015 C017 1.521(4) . ?
C015 C016 1.529(4) . ?
C015 C018 1.548(4) . ?
C018 N6 1.504(3) . ?
C018 C020 1.521(4) . ?
C018 C019 1.524(4) . ?
N6 O04 1.268(3) . ?
N6 C021 1.357(3) . ?
C021 C022 1.437(4) . ?
C022 C023 1.385(4) . ?
C022 C028 1.401(4) . ?
C023 N7 1.323(3) . ?
N7 N8 1.367(3) . ?
N7 C024 1.469(3) . ?
C024 C025 1.463(5) . ?
C025 C026 1.541(5) . ?
C026 C027 1.469(6) . ?
N8 C028 1.325(3) . ?
C1A C2A 1.507(5) . ?
C2A C3A 1.510(4) . ?
C3A C3A 1.500(7) 2_786 ?
C1B C2B 1.504(5) . ?
C2B C3B 1.526(4) . ?
C3B C3B 1.502(6) 2_666 ?
