#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306226.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_4306226
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                98.3430(10)
_cell_angle_beta                 111.4730(10)
_cell_angle_gamma                97.4730(10)
_cell_formula_units_Z            4
_cell_length_a                   21.1980(13)
_cell_length_b                   13.1253(8)
_cell_length_c                   13.4024(8)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.15
_cell_volume                     3364.8(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      120(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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0418
_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            14553
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0019(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   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         9590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          4.512
_refine_ls_shift/su_mean         0.115
_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          0.1167
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                8618
_reflns_number_total             9590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_26.cif
_cod_data_source_block           hex120
_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               4306226
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 0.01783(14) Uani 1 2 d S . .
O1 O 0.43169(10) 0.37053(14) -0.03614(15) 0.0209(4) Uani 1 1 d . . .
C1 C 0.33777(16) 0.2510(2) -0.0438(3) 0.0278(7) Uani 1 1 d . . .
F1 F 0.37737(12) 0.19107(16) 0.0106(3) 0.0726(8) Uani 1 1 d . . .
F2 F 0.31611(14) 0.21042(18) -0.14829(18) 0.0732(9) Uani 1 1 d . . .
F3 F 0.28348(10) 0.24208(14) -0.01772(19) 0.0475(5) Uani 1 1 d . . .
C2 C 0.37835(14) 0.3635(2) -0.0155(2) 0.0202(6) Uani 1 1 d . . .
C3 C 0.35398(15) 0.4434(2) 0.0297(2) 0.0246(7) Uani 1 1 d . . .
H3A H 0.3133 0.4268 0.0406 0.030 Uiso 1 1 calc R . .
C4 C 0.38839(14) 0.5471(2) 0.0591(2) 0.0206(6) Uani 1 1 d . . .
C5 C 0.35995(16) 0.6292(2) 0.1141(3) 0.0272(7) Uani 1 1 d . . .
F4 F 0.35753(11) 0.71355(14) 0.07033(17) 0.0424(5) Uani 1 1 d . . .
F5 F 0.29650(12) 0.59506(16) 0.1059(2) 0.0621(7) Uani 1 1 d . . .
F6 F 0.40023(14) 0.6607(2) 0.21854(17) 0.0675(7) Uani 1 1 d . . .
O2 O 0.44230(9) 0.58462(14) 0.04781(16) 0.0205(4) Uani 1 1 d . . .
Cu2 Cu 0.755129(16) 0.99291(2) 0.52294(3) 0.01860(13) Uani 1 1 d . . .
O3 O 0.67594(9) 1.05448(14) 0.51839(15) 0.0202(4) Uani 1 1 d . . .
C6 C 0.59564(15) 1.1260(2) 0.5704(2) 0.0248(7) Uani 1 1 d . . .
F7 F 0.54600(9) 1.08807(16) 0.47074(16) 0.0452(5) Uani 1 1 d . . .
F8 F 0.56526(10) 1.12699(15) 0.64140(16) 0.0384(5) Uani 1 1 d . . .
F9 F 0.62033(9) 1.22488(13) 0.57387(17) 0.0386(5) Uani 1 1 d . . .
C7 C 0.65278(14) 1.0630(2) 0.5927(2) 0.0200(6) Uani 1 1 d . . .
C8 C 0.67452(15) 1.0253(2) 0.6886(2) 0.0254(7) Uani 1 1 d . . .
H8A H 0.6541 1.0397 0.7384 0.030 Uiso 1 1 calc R . .
C9 C 0.72622(14) 0.9662(2) 0.7119(2) 0.0217(6) Uani 1 1 d . . .
C10 C 0.74330(17) 0.9247(2) 0.8186(3) 0.0314(7) Uani 1 1 d . . .
F10 F 0.73487(13) 0.98770(16) 0.89644(16) 0.0523(6) Uani 1 1 d . . .
F11 F 0.70211(12) 0.83176(16) 0.79874(18) 0.0551(6) Uani 1 1 d . . .
F12 F 0.80704(11) 0.9086(2) 0.85660(17) 0.0578(6) Uani 1 1 d . . .
O4 O 0.75974(10) 0.93958(14) 0.65637(16) 0.0215(4) Uani 1 1 d . . .
O5 O 0.74733(10) 1.04580(14) 0.38885(15) 0.0207(4) Uani 1 1 d . . .
C11 C 0.75402(16) 1.0526(2) 0.2192(3) 0.0278(7) Uani 1 1 d . . .
F13 F 0.68704(10) 1.05219(19) 0.18050(16) 0.0533(6) Uani 1 1 d . . .
F14 F 0.78623(12) 1.15112(14) 0.23363(16) 0.0480(5) Uani 1 1 d . . .
F15 F 0.76701(11) 0.99423(15) 0.14292(14) 0.0397(5) Uani 1 1 d . . .
C12 C 0.77765(14) 1.0159(2) 0.3283(2) 0.0199(6) Uani 1 1 d . . .
C13 C 0.82939(15) 0.9574(2) 0.3501(2) 0.0246(7) Uani 1 1 d . . .
H13A H 0.8478 0.9414 0.2979 0.030 Uiso 1 1 calc R . .
C14 C 0.85438(14) 0.9222(2) 0.4468(2) 0.0211(6) Uani 1 1 d . . .
C15 C 0.91347(16) 0.8623(2) 0.4670(3) 0.0271(7) Uani 1 1 d . . .
F16 F 0.89160(11) 0.76265(15) 0.4614(2) 0.0502(6) Uani 1 1 d . . .
F17 F 0.94237(11) 0.86619(18) 0.39462(18) 0.0496(6) Uani 1 1 d . . .
F18 F 0.96286(11) 0.89975(19) 0.56489(18) 0.0619(7) Uani 1 1 d . . .
O6 O 0.83404(9) 0.93128(14) 0.52478(15) 0.0202(4) Uani 1 1 d . . .
Cu3 Cu 1.0000 1.5000 1.0000 0.01701(14) Uani 1 2 d S . .
O7 O 1.07358(10) 1.62811(18) 1.02755(17) 0.0314(5) Uani 1 1 d . . .
C16 C 1.15018(18) 1.7535(3) 1.0005(3) 0.0381(8) Uani 1 1 d . . .
F19 F 1.19972(12) 1.76672(16) 0.9629(2) 0.0559(6) Uani 1 1 d . . .
F20 F 1.17837(14) 1.79810(19) 1.1063(2) 0.0735(8) Uani 1 1 d . . .
F21 F 1.10394(13) 1.80857(18) 0.9536(3) 0.0776(8) Uani 1 1 d . . .
C17 C 1.11593(15) 1.6398(2) 0.9825(2) 0.0276(7) Uani 1 1 d . . .
C18 C 1.13284(15) 1.5642(2) 0.9196(3) 0.0291(7) Uani 1 1 d . . .
H18A H 1.1640 1.5856 0.8891 0.035 Uiso 1 1 calc R . .
C19 C 1.10540(15) 1.4568(2) 0.8992(3) 0.0277(7) Uani 1 1 d . . .
C20 C 1.12544(19) 1.3828(3) 0.8236(3) 0.0404(9) Uani 1 1 d . . .
F22 F 1.1308(3) 1.2895(3) 0.8573(6) 0.0729(19) Uani 0.50 1 d P . .
F23 F 1.1892(2) 1.4158(3) 0.8284(5) 0.0456(12) Uani 0.50 1 d P . .
F24 F 1.0802(4) 1.3654(6) 0.7242(4) 0.100(3) Uani 0.50 1 d P . .
F22A F 1.1566(5) 1.4257(6) 0.7685(7) 0.096(3) Uiso 0.50 1 d P . .
F23A F 1.1600(5) 1.3196(7) 0.8722(8) 0.101(3) Uiso 0.50 1 d P . .
F24A F 1.0736(4) 1.3192(5) 0.7481(6) 0.071(2) Uiso 0.50 1 d P . .
O8 O 1.06532(10) 1.41302(17) 0.93524(18) 0.0310(5) Uani 1 1 d . . .
O01 O 0.53675(9) 0.48112(14) 0.18252(15) 0.0218(4) Uani 1 1 d . . .
N1 N 0.59766(11) 0.46592(17) 0.23894(18) 0.0186(5) Uani 1 1 d . . .
C01 C 0.61083(15) 0.3586(2) 0.2553(2) 0.0214(6) Uani 1 1 d . . .
C02 C 0.58187(17) 0.3326(2) 0.3398(3) 0.0297(7) Uani 1 1 d . . .
H02A H 0.5323 0.3196 0.3070 0.045 Uiso 1 1 calc R . .
H02B H 0.5984 0.3908 0.4013 0.045 Uiso 1 1 calc R . .
H02C H 0.5968 0.2713 0.3641 0.045 Uiso 1 1 calc R . .
C03 C 0.57485(15) 0.2783(2) 0.1490(2) 0.0256(7) Uani 1 1 d . . .
H03A H 0.5257 0.2693 0.1275 0.038 Uiso 1 1 calc R . .
H03B H 0.5887 0.2125 0.1590 0.038 Uiso 1 1 calc R . .
H03C H 0.5873 0.3021 0.0930 0.038 Uiso 1 1 calc R . .
C04 C 0.69082(15) 0.3810(2) 0.3002(2) 0.0213(6) Uani 1 1 d . . .
C05 C 0.71995(16) 0.3714(2) 0.2111(2) 0.0265(7) Uani 1 1 d . . .
H05A H 0.7696 0.3863 0.2447 0.040 Uiso 1 1 calc R . .
H05B H 0.7045 0.4204 0.1653 0.040 Uiso 1 1 calc R . .
H05C H 0.7040 0.3012 0.1675 0.040 Uiso 1 1 calc R . .
C06 C 0.72521(16) 0.3210(2) 0.3869(3) 0.0289(7) Uani 1 1 d . . .
H06A H 0.7745 0.3394 0.4101 0.043 Uiso 1 1 calc R . .
H06B H 0.7099 0.2469 0.3569 0.043 Uiso 1 1 calc R . .
H06C H 0.7130 0.3387 0.4486 0.043 Uiso 1 1 calc R . .
N2 N 0.70661(12) 0.49617(17) 0.34945(19) 0.0206(5) Uani 1 1 d . . .
O02 O 0.76754(10) 0.54525(15) 0.41378(17) 0.0274(5) Uani 1 1 d . . .
C07 C 0.65186(14) 0.5417(2) 0.3043(2) 0.0179(6) Uani 1 1 d . . .
C08 C 0.65212(14) 0.6522(2) 0.3249(2) 0.0184(6) Uani 1 1 d . . .
C09 C 0.59722(14) 0.7021(2) 0.2803(2) 0.0189(6) Uani 1 1 d . . .
H09A H 0.5530 0.6698 0.2301 0.023 Uiso 1 1 calc R . .
N3 N 0.61968(11) 0.80436(17) 0.32262(18) 0.0184(5) Uani 1 1 d . . .
C010 C 0.58257(15) 0.8911(2) 0.3033(2) 0.0243(6) Uani 1 1 d . . .
H01A H 0.6158 0.9549 0.3165 0.029 Uiso 1 1 calc R . .
H01B H 0.5614 0.9015 0.3561 0.029 Uiso 1 1 calc R . .
C011 C 0.52780(17) 0.8751(2) 0.1908(3) 0.0333(8) Uani 1 1 d . . .
H01C H 0.4921 0.8149 0.1787 0.040 Uiso 1 1 calc R . .
H01D H 0.5477 0.8609 0.1369 0.040 Uiso 1 1 calc R . .
C012 C 0.49584(17) 0.9724(2) 0.1767(3) 0.0335(8) Uani 1 1 d . . .
H01E H 0.4809 0.9904 0.2361 0.040 Uiso 1 1 calc R . .
H01F H 0.5312 1.0306 0.1826 0.040 Uiso 1 1 calc R . .
C013 C 0.4354(2) 0.9596(3) 0.0699(4) 0.0617(12) Uani 1 1 d . . .
H01G H 0.4182 1.0237 0.0669 0.093 Uiso 1 1 calc R . .
H01H H 0.3995 0.9035 0.0640 0.093 Uiso 1 1 calc R . .
H01I H 0.4499 0.9435 0.0103 0.093 Uiso 1 1 calc R . .
N4 N 0.68699(12) 0.82655(17) 0.39606(19) 0.0210(5) Uani 1 1 d . . .
C014 C 0.70640(14) 0.7346(2) 0.3962(2) 0.0200(6) Uani 1 1 d . . .
H01J H 0.7504 0.7256 0.4381 0.024 Uiso 1 1 calc R . .
O03 O 0.96112(9) 1.51661(14) 0.84483(15) 0.0191(4) Uani 1 1 d . . .
N5 N 0.89644(11) 1.52424(17) 0.79360(19) 0.0184(5) Uani 1 1 d . . .
C015 C 0.87688(14) 1.6277(2) 0.7728(2) 0.0201(6) Uani 1 1 d . . .
C016 C 0.89874(16) 1.6516(2) 0.6804(3) 0.0280(7) Uani 1 1 d . . .
H01K H 0.9483 1.6701 0.7079 0.042 Uiso 1 1 calc R . .
H01L H 0.8792 1.7091 0.6535 0.042 Uiso 1 1 calc R . .
H01M H 0.8824 1.5907 0.6219 0.042 Uiso 1 1 calc R . .
C017 C 0.91377(15) 1.7141(2) 0.8750(2) 0.0252(7) Uani 1 1 d . . .
H01N H 0.9624 1.7280 0.8909 0.038 Uiso 1 1 calc R . .
H01O H 0.9063 1.6920 0.9358 0.038 Uiso 1 1 calc R . .
H01P H 0.8958 1.7767 0.8630 0.038 Uiso 1 1 calc R . .
C018 C 0.79751(14) 1.5966(2) 0.7371(2) 0.0203(6) Uani 1 1 d . . .
C019 C 0.77381(15) 1.6068(2) 0.8320(2) 0.0242(6) Uani 1 1 d . . .
H01Q H 0.7243 1.5864 0.8039 0.036 Uiso 1 1 calc R . .
H01R H 0.7878 1.6783 0.8718 0.036 Uiso 1 1 calc R . .
H01S H 0.7943 1.5620 0.8801 0.036 Uiso 1 1 calc R . .
C020 C 0.75503(16) 1.6480(2) 0.6474(3) 0.0281(7) Uani 1 1 d . . .
H02D H 0.7067 1.6248 0.6304 0.042 Uiso 1 1 calc R . .
H02E H 0.7643 1.6288 0.5829 0.042 Uiso 1 1 calc R . .
H02F H 0.7673 1.7230 0.6722 0.042 Uiso 1 1 calc R . .
N6 N 0.78628(11) 1.48078(17) 0.69311(18) 0.0194(5) Uani 1 1 d . . .
O04 O 0.72663(10) 1.42561(15) 0.63331(17) 0.0268(5) Uani 1 1 d . . .
C021 C 0.84497(14) 1.4428(2) 0.7338(2) 0.0179(6) Uani 1 1 d . . .
C022 C 0.85062(14) 1.3349(2) 0.7122(2) 0.0186(6) Uani 1 1 d . . .
C023 C 0.91062(14) 1.2946(2) 0.7490(2) 0.0209(6) Uani 1 1 d . . .
H02G H 0.9547 1.3324 0.7942 0.025 Uiso 1 1 calc R . .
N7 N 0.89316(12) 1.19225(18) 0.70762(19) 0.0214(5) Uani 1 1 d . . .
C024 C 0.93978(15) 1.1169(2) 0.7274(3) 0.0278(7) Uani 1 1 d . . .
H02H H 0.9847 1.1505 0.7322 0.033 Uiso 1 1 calc R . .
H02I H 0.9215 1.0577 0.6656 0.033 Uiso 1 1 calc R . .
C025 C 0.9486(2) 1.0780(4) 0.8285(4) 0.0622(13) Uani 1 1 d . . .
H02J H 0.9036 1.0463 0.8247 0.075 Uiso 1 1 calc R . .
H02K H 0.9683 1.1369 0.8907 0.075 Uiso 1 1 calc R . .
C026 C 0.9958(2) 0.9966(4) 0.8466(4) 0.0613(12) Uani 1 1 d . . .
H02L H 0.9949 0.9673 0.9086 0.074 Uiso 1 1 calc R . .
H02M H 0.9774 0.9398 0.7824 0.074 Uiso 1 1 calc R . .
C027 C 1.0685(2) 1.0410(3) 0.8672(4) 0.0667(13) Uani 1 1 d . . .
H02N H 1.0952 0.9869 0.8786 0.100 Uiso 1 1 calc R . .
H02O H 1.0873 1.0967 0.9312 0.100 Uiso 1 1 calc R . .
H02P H 1.0699 1.0680 0.8051 0.100 Uiso 1 1 calc R . .
N8 N 0.82410(12) 1.15989(17) 0.64405(19) 0.0209(5) Uani 1 1 d . . .
C028 C 0.79872(14) 1.2471(2) 0.6471(2) 0.0192(6) Uani 1 1 d . . .
H02Q H 0.7524 1.2498 0.6107 0.023 Uiso 1 1 calc R . .
C1A C 0.91567(18) 1.2735(3) 0.4804(3) 0.0423(9) Uani 1 1 d . . .
H1AA H 0.8804 1.2465 0.5041 0.063 Uiso 1 1 calc R . .
H1AB H 0.9560 1.2447 0.5126 0.063 Uiso 1 1 calc R . .
H1AC H 0.8989 1.2540 0.4020 0.063 Uiso 1 1 calc R . .
C2A C 0.93406(17) 1.3920(3) 0.5159(3) 0.0390(8) Uani 1 1 d . . .
H2AA H 0.9500 1.4111 0.5951 0.047 Uiso 1 1 calc R . .
H2AB H 0.8928 1.4204 0.4845 0.047 Uiso 1 1 calc R . .
C3A C 0.98963(17) 1.4412(3) 0.4814(3) 0.0381(8) Uani 1 1 d . . .
H3AA H 1.0302 1.4108 0.5108 0.057 Uiso 1 1 calc R . .
H3AB H 0.9730 1.4235 0.4020 0.057 Uiso 1 1 calc R . .
C1B C 0.57026(19) 0.7406(3) 0.5353(3) 0.0453(9) Uani 1 1 d . . .
H1BA H 0.5586 0.7967 0.4977 0.068 Uiso 1 1 calc R . .
H1BB H 0.6143 0.7277 0.5376 0.068 Uiso 1 1 calc R . .
H1BC H 0.5727 0.7598 0.6087 0.068 Uiso 1 1 calc R . .
C2B C 0.51570(17) 0.6426(3) 0.4754(3) 0.0399(8) Uani 1 1 d . . .
H2BA H 0.5127 0.6252 0.4008 0.048 Uiso 1 1 calc R . .
H2BB H 0.4713 0.6571 0.4721 0.048 Uiso 1 1 calc R . .
C3B C 0.52881(17) 0.5475(3) 0.5274(3) 0.0362(8) Uani 1 1 d . . .
H3BA H 0.5712 0.5291 0.5251 0.054 Uiso 1 1 calc R . .
H3BB H 0.5356 0.5666 0.6039 0.054 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 91.92(8) . . ?
O1 Cu1 O2 88.08(8) 2_665 . ?
O1 Cu1 O2 88.08(8) . 2_665 ?
O1 Cu1 O2 91.92(8) 2_665 2_665 ?
O2 Cu1 O2 180.000(1) . 2_665 ?
O1 Cu1 O01 93.18(7) . 2_665 ?
O1 Cu1 O01 86.81(7) 2_665 2_665 ?
O2 Cu1 O01 99.12(7) . 2_665 ?
O2 Cu1 O01 80.88(7) 2_665 2_665 ?
O1 Cu1 O01 86.82(7) . . ?
O1 Cu1 O01 93.19(7) 2_665 . ?
O2 Cu1 O01 80.88(7) . . ?
O2 Cu1 O01 99.12(7) 2_665 . ?
O01 Cu1 O01 180.0 2_665 . ?
C2 O1 Cu1 124.81(18) . . ?
F2 C1 F3 107.4(3) . . ?
F2 C1 F1 107.8(3) . . ?
F3 C1 F1 105.8(3) . . ?
F2 C1 C2 111.4(2) . . ?
F3 C1 C2 113.9(2) . . ?
F1 C1 C2 110.2(2) . . ?
O1 C2 C3 128.1(3) . . ?
O1 C2 C1 113.4(2) . . ?
C3 C2 C1 118.4(3) . . ?
C4 C3 C2 121.9(3) . . ?
O2 C4 C3 128.2(3) . . ?
O2 C4 C5 113.4(2) . . ?
C3 C4 C5 118.4(3) . . ?
F6 C5 F4 107.0(3) . . ?
F6 C5 F5 108.3(3) . . ?
F4 C5 F5 106.1(3) . . ?
F6 C5 C4 110.2(3) . . ?
F4 C5 C4 111.5(2) . . ?
F5 C5 C4 113.5(2) . . ?
C4 O2 Cu1 124.38(18) . . ?
O3 Cu2 O6 178.99(8) . . ?
O3 Cu2 O5 86.63(8) . . ?
O6 Cu2 O5 92.42(8) . . ?
O3 Cu2 O4 91.73(8) . . ?
O6 Cu2 O4 89.22(8) . . ?
O5 Cu2 O4 178.16(7) . . ?
O3 Cu2 N8 85.14(8) . . ?
O6 Cu2 N8 95.25(8) . . ?
O5 Cu2 N8 93.01(8) . . ?
O4 Cu2 N8 87.67(8) . . ?
O3 Cu2 N4 95.51(8) . . ?
O6 Cu2 N4 84.08(8) . . ?
O5 Cu2 N4 85.15(8) . . ?
O4 Cu2 N4 94.19(8) . . ?
N8 Cu2 N4 178.01(8) . . ?
C7 O3 Cu2 125.37(18) . . ?
F9 C6 F8 107.1(2) . . ?
F9 C6 F7 107.1(2) . . ?
F8 C6 F7 106.9(2) . . ?
F9 C6 C7 110.5(2) . . ?
F8 C6 C7 113.8(2) . . ?
F7 C6 C7 111.1(2) . . ?
O3 C7 C8 128.0(3) . . ?
O3 C7 C6 112.5(2) . . ?
C8 C7 C6 119.4(3) . . ?
C7 C8 C9 121.4(3) . . ?
O4 C9 C8 128.8(3) . . ?
O4 C9 C10 114.9(2) . . ?
C8 C9 C10 116.3(3) . . ?
F12 C10 F10 108.4(3) . . ?
F12 C10 F11 106.2(3) . . ?
F10 C10 F11 107.7(3) . . ?
F12 C10 C9 111.7(3) . . ?
F10 C10 C9 113.0(2) . . ?
F11 C10 C9 109.6(3) . . ?
C9 O4 Cu2 123.55(18) . . ?
C12 O5 Cu2 123.29(17) . . ?
F15 C11 F13 107.9(3) . . ?
F15 C11 F14 107.5(2) . . ?
F13 C11 F14 106.9(3) . . ?
F15 C11 C12 112.9(2) . . ?
F13 C11 C12 111.3(2) . . ?
F14 C11 C12 110.1(2) . . ?
O5 C12 C13 128.0(3) . . ?
O5 C12 C11 113.8(2) . . ?
C13 C12 C11 118.2(3) . . ?
C14 C13 C12 122.1(3) . . ?
O6 C14 C13 128.5(3) . . ?
O6 C14 C15 112.4(2) . . ?
C13 C14 C15 119.1(3) . . ?
F16 C15 F18 107.3(3) . . ?
F16 C15 F17 106.8(3) . . ?
F18 C15 F17 107.2(3) . . ?
F16 C15 C14 111.0(2) . . ?
F18 C15 C14 111.4(2) . . ?
F17 C15 C14 113.0(2) . . ?
C14 O6 Cu2 124.04(18) . . ?
O03 Cu3 O03 179.997(1) . 2_787 ?
O03 Cu3 O7 93.46(8) . 2_787 ?
O03 Cu3 O7 86.54(8) 2_787 2_787 ?
O03 Cu3 O7 86.54(8) . . ?
O03 Cu3 O7 93.46(8) 2_787 . ?
O7 Cu3 O7 179.996(1) 2_787 . ?
O03 Cu3 O8 99.43(7) . 2_787 ?
O03 Cu3 O8 80.58(7) 2_787 2_787 ?
O7 Cu3 O8 84.56(8) 2_787 2_787 ?
O7 Cu3 O8 95.45(8) . 2_787 ?
O03 Cu3 O8 80.57(7) . . ?
O03 Cu3 O8 99.42(7) 2_787 . ?
O7 Cu3 O8 95.45(8) 2_787 . ?
O7 Cu3 O8 84.55(8) . . ?
O8 Cu3 O8 179.998(2) 2_787 . ?
C17 O7 Cu3 128.0(2) . . ?
F20 C16 F19 106.8(3) . . ?
F20 C16 F21 106.1(3) . . ?
F19 C16 F21 107.8(3) . . ?
F20 C16 C17 111.0(3) . . ?
F19 C16 C17 114.2(3) . . ?
F21 C16 C17 110.5(3) . . ?
O7 C17 C18 128.4(3) . . ?
O7 C17 C16 113.2(3) . . ?
C18 C17 C16 118.3(3) . . ?
C17 C18 C19 123.2(3) . . ?
O8 C19 C18 127.9(3) . . ?
O8 C19 C20 114.4(3) . . ?
C18 C19 C20 117.7(3) . . ?
F23A C20 F24A 101.4(6) . . ?
F23A C20 F24 128.3(6) . . ?
F24A C20 F24 33.8(4) . . ?
F23A C20 F23 76.2(5) . . ?
F24A C20 F23 130.3(5) . . ?
F24 C20 F23 111.0(6) . . ?
F23A C20 F22 27.5(4) . . ?
F24A C20 F22 77.6(5) . . ?
F24 C20 F22 109.5(5) . . ?
F23 C20 F22 102.0(4) . . ?
F23A C20 F22A 109.4(6) . . ?
F24A C20 F22A 102.4(6) . . ?
F24 C20 F22A 74.1(6) . . ?
F23 C20 F22A 39.3(4) . . ?
F22 C20 F22A 128.2(5) . . ?
F23A C20 C19 112.5(5) . . ?
F24A C20 C19 113.2(4) . . ?
F24 C20 C19 110.6(3) . . ?
F23 C20 C19 113.2(3) . . ?
F22 C20 C19 110.2(4) . . ?
F22A C20 C19 116.4(4) . . ?
F23A F22 F24A 110.2(13) . . ?
F23A F22 C20 67.5(11) . . ?
F24A F22 C20 48.7(3) . . ?
F23A F23 C20 50.0(4) . . ?
F23A F23 F22A 110.6(7) . . ?
C20 F23 F22A 67.7(6) . . ?
F24A F24 C20 72.1(7) . . ?
F24A F24 F22A 116.4(9) . . ?
C20 F24 F22A 53.1(4) . . ?
F24 F22A F23 122.4(8) . . ?
F24 F22A C20 52.8(4) . . ?
F23 F22A C20 73.0(6) . . ?
F22 F23A F23 134.6(15) . . ?
F22 F23A C20 85.0(12) . . ?
F23 F23A C20 53.8(4) . . ?
F22 F23A F24A 52.2(11) . . ?
F23 F23A F24A 82.3(5) . . ?
C20 F23A F24A 39.4(4) . . ?
F24 F24A F22 124.7(11) . . ?
F24 F24A C20 74.2(8) . . ?
F22 F24A C20 53.7(4) . . ?
F24 F24A F23A 107.2(10) . . ?
F22 F24A F23A 17.6(3) . . ?
C20 F24A F23A 39.2(4) . . ?
C19 O8 Cu3 122.1(2) . . ?
N1 O01 Cu1 123.96(15) . . ?
O01 N1 C07 125.0(2) . . ?
O01 N1 C01 122.0(2) . . ?
C07 N1 C01 111.9(2) . . ?
N1 C01 C03 110.8(2) . . ?
N1 C01 C02 105.9(2) . . ?
C03 C01 C02 110.4(2) . . ?
N1 C01 C04 100.0(2) . . ?
C03 C01 C04 115.2(2) . . ?
C02 C01 C04 113.6(2) . . ?
N2 C04 C06 110.2(2) . . ?
N2 C04 C05 105.7(2) . . ?
C06 C04 C05 110.7(2) . . ?
N2 C04 C01 100.5(2) . . ?
C06 C04 C01 114.8(2) . . ?
C05 C04 C01 114.0(2) . . ?
O02 N2 C07 125.4(2) . . ?
O02 N2 C04 122.3(2) . . ?
C07 N2 C04 111.6(2) . . ?
N1 C07 N2 108.3(2) . . ?
N1 C07 C08 126.1(2) . . ?
N2 C07 C08 125.6(2) . . ?
C09 C08 C014 104.0(2) . . ?
C09 C08 C07 127.4(2) . . ?
C014 C08 C07 128.6(3) . . ?
N3 C09 C08 107.5(2) . . ?
C09 N3 N4 111.9(2) . . ?
C09 N3 C010 129.5(2) . . ?
N4 N3 C010 118.6(2) . . ?
N3 C010 C011 114.6(2) . . ?
C010 C011 C012 110.5(3) . . ?
C013 C012 C011 114.3(3) . . ?
C014 N4 N3 105.0(2) . . ?
C014 N4 Cu2 125.42(18) . . ?
N3 N4 Cu2 129.03(16) . . ?
N4 C014 C08 111.6(2) . . ?
N5 O03 Cu3 123.08(15) . . ?
O03 N5 C021 124.4(2) . . ?
O03 N5 C015 121.7(2) . . ?
C021 N5 C015 112.2(2) . . ?
N5 C015 C017 111.0(2) . . ?
N5 C015 C016 105.9(2) . . ?
C017 C015 C016 110.5(2) . . ?
N5 C015 C018 99.5(2) . . ?
C017 C015 C018 115.2(2) . . ?
C016 C015 C018 113.8(2) . . ?
N6 C018 C019 106.1(2) . . ?
N6 C018 C020 109.6(2) . . ?
C019 C018 C020 111.0(2) . . ?
N6 C018 C015 100.2(2) . . ?
C019 C018 C015 114.1(2) . . ?
C020 C018 C015 114.9(2) . . ?
O04 N6 C021 125.4(2) . . ?
O04 N6 C018 122.3(2) . . ?
C021 N6 C018 112.0(2) . . ?
N5 C021 N6 107.7(2) . . ?
N5 C021 C022 126.6(2) . . ?
N6 C021 C022 125.7(2) . . ?
C023 C022 C028 104.4(2) . . ?
C023 C022 C021 126.8(2) . . ?
C028 C022 C021 128.8(3) . . ?
N7 C023 C022 107.1(2) . . ?
C023 N7 N8 112.6(2) . . ?
C023 N7 C024 126.2(2) . . ?
N8 N7 C024 121.2(2) . . ?
N7 C024 C025 113.0(3) . . ?
C024 C025 C026 112.5(3) . . ?
C027 C026 C025 113.4(4) . . ?
C028 N8 N7 104.4(2) . . ?
C028 N8 Cu2 122.41(18) . . ?
N7 N8 Cu2 132.54(16) . . ?
N8 C028 C022 111.5(2) . . ?
C1A C2A C3A 112.9(3) . . ?
C3A C3A C2A 113.9(4) 2_786 . ?
C1B C2B C3B 114.3(3) . . ?
C3B C3B C2B 113.9(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 1.9562(18) . ?
Cu1 O1 1.9562(18) 2_665 ?
Cu1 O2 1.9650(19) . ?
Cu1 O2 1.9650(19) 2_665 ?
Cu1 O01 2.3417(19) 2_665 ?
Cu1 O01 2.3417(19) . ?
O1 C2 1.254(3) . ?
C1 F2 1.306(4) . ?
C1 F3 1.316(4) . ?
C1 F1 1.321(4) . ?
C1 C2 1.528(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.384(4) . ?
C4 O2 1.254(3) . ?
C4 C5 1.528(4) . ?
C5 F6 1.313(4) . ?
C5 F4 1.324(4) . ?
C5 F5 1.320(4) . ?
Cu2 O3 1.9410(18) . ?
Cu2 O6 1.9444(18) . ?
Cu2 O5 1.9782(19) . ?
Cu2 O4 1.9876(19) . ?
Cu2 N8 2.444(2) . ?
Cu2 N4 2.460(2) . ?
O3 C7 1.259(3) . ?
C6 F9 1.323(3) . ?
C6 F8 1.329(3) . ?
C6 F7 1.334(3) . ?
C6 C7 1.519(4) . ?
C7 C8 1.385(4) . ?
C8 C9 1.393(4) . ?
C9 O4 1.248(3) . ?
C9 C10 1.540(4) . ?
C10 F12 1.316(4) . ?
C10 F10 1.315(4) . ?
C10 F11 1.334(4) . ?
O5 C12 1.257(3) . ?
C11 F15 1.320(3) . ?
C11 F13 1.320(4) . ?
C11 F14 1.332(4) . ?
C11 C12 1.535(4) . ?
C12 C13 1.388(4) . ?
C13 C14 1.381(4) . ?
C14 O6 1.265(3) . ?
C14 C15 1.526(4) . ?
C15 F16 1.312(4) . ?
C15 F18 1.316(4) . ?
C15 F17 1.326(4) . ?
Cu3 O03 1.9937(18) . ?
Cu3 O03 1.9937(18) 2_787 ?
Cu3 O7 2.028(2) 2_787 ?
Cu3 O7 2.028(2) . ?
Cu3 O8 2.231(2) 2_787 ?
Cu3 O8 2.231(2) . ?
O7 C17 1.258(4) . ?
C16 F20 1.326(4) . ?
C16 F19 1.324(4) . ?
C16 F21 1.320(4) . ?
C16 C17 1.516(5) . ?
C17 C18 1.376(4) . ?
C18 C19 1.400(4) . ?
C19 O8 1.240(4) . ?
C19 C20 1.513(5) . ?
C20 F23A 1.270(10) . ?
C20 F24A 1.276(8) . ?
C20 F24 1.290(6) . ?
C20 F23 1.339(5) . ?
C20 F22 1.370(6) . ?
C20 F22A 1.296(8) . ?
F22 F23A 0.635(9) . ?
F22 F24A 1.659(10) . ?
F23 F23A 1.611(10) . ?
F23 F22A 0.887(8) . ?
F24 F24A 0.745(9) . ?
F24 F22A 1.559(11) . ?
F23A F24A 1.970(12) . ?
O01 N1 1.294(3) . ?
N1 C07 1.338(4) . ?
N1 C01 1.503(3) . ?
C01 C03 1.510(4) . ?
C01 C02 1.530(4) . ?
C01 C04 1.548(4) . ?
C04 N2 1.500(3) . ?
C04 C06 1.516(4) . ?
C04 C05 1.529(4) . ?
N2 O02 1.278(3) . ?
N2 C07 1.357(4) . ?
C07 C08 1.435(4) . ?
C08 C09 1.394(4) . ?
C08 C014 1.406(4) . ?
C09 N3 1.328(3) . ?
N3 N4 1.368(3) . ?
N3 C010 1.467(3) . ?
C010 C011 1.493(4) . ?
C011 C012 1.525(4) . ?
C012 C013 1.500(5) . ?
N4 C014 1.325(4) . ?
O03 N5 1.314(3) . ?
N5 C021 1.335(4) . ?
N5 C015 1.505(3) . ?
C015 C017 1.519(4) . ?
C015 C016 1.530(4) . ?
C015 C018 1.550(4) . ?
C018 N6 1.502(3) . ?
C018 C019 1.524(4) . ?
C018 C020 1.522(4) . ?
N6 O04 1.272(3) . ?
N6 C021 1.355(4) . ?
C021 C022 1.435(4) . ?
C022 C023 1.390(4) . ?
C022 C028 1.405(4) . ?
C023 N7 1.324(4) . ?
N7 N8 1.367(3) . ?
N7 C024 1.471(4) . ?
C024 C025 1.473(5) . ?
C025 C026 1.541(5) . ?
C026 C027 1.483(6) . ?
N8 C028 1.328(4) . ?
C1A C2A 1.513(5) . ?
C2A C3A 1.519(5) . ?
C3A C3A 1.506(7) 2_786 ?
C1B C2B 1.507(5) . ?
C2B C3B 1.523(5) . ?
C3B C3B 1.506(7) 2_666 ?
