#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306230.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_4306230
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                98.3830(10)
_cell_angle_beta                 111.8740(10)
_cell_angle_gamma                97.4340(10)
_cell_formula_units_Z            4
_cell_length_a                   21.3236(14)
_cell_length_b                   13.2001(9)
_cell_length_c                   13.4815(9)
_cell_measurement_reflns_used    8029
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.14
_cell_volume                     3413.4(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      160(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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0446
_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            14734
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         9712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0855P)²+3.4037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                8174
_reflns_number_total             9712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_30.cif
_cod_data_source_block           hex160
_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               4306230
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 0.02666(17) Uani 1 2 d S . .
O1 O 0.43213(12) 0.37152(18) -0.03323(19) 0.0313(6) Uani 1 1 d . . .
C1 C 0.3411(2) 0.2524(3) -0.0343(3) 0.0415(10) Uani 1 1 d . . .
F1 F 0.38197(16) 0.1924(2) 0.0150(3) 0.0925(11) Uani 1 1 d . . .
F2 F 0.31593(18) 0.2129(2) -0.1388(2) 0.0914(11) Uani 1 1 d . . .
F3 F 0.28980(15) 0.2433(2) -0.0025(3) 0.0710(8) Uani 1 1 d . . .
C2 C 0.38132(18) 0.3645(3) -0.0075(3) 0.0314(8) Uani 1 1 d . . .
C3 C 0.35868(19) 0.4436(3) 0.0406(3) 0.0382(9) Uani 1 1 d . . .
H3A H 0.3200 0.4267 0.0558 0.046 Uiso 1 1 calc R . .
C4 C 0.39188(18) 0.5470(3) 0.0668(3) 0.0319(8) Uani 1 1 d . . .
C5 C 0.3649(2) 0.6291(3) 0.1233(4) 0.0440(10) Uani 1 1 d . . .
F4 F 0.3508(11) 0.7051(17) 0.0684(16) 0.075(6) Uani 0.50 1 d P . .
F5 F 0.3114(10) 0.5968(13) 0.1437(16) 0.117(9) Uani 0.50 1 d P . .
F6 F 0.4131(13) 0.674(2) 0.2201(17) 0.117(8) Uani 0.50 1 d P . .
F4A F 0.2983(7) 0.5944(13) 0.0981(14) 0.077(4) Uani 0.50 1 d P . .
F5A F 0.3997(14) 0.655(2) 0.2231(13) 0.124(10) Uani 0.50 1 d P . .
F6A F 0.3660(11) 0.7134(16) 0.0875(17) 0.081(7) Uani 0.50 1 d P . .
O2 O 0.44342(12) 0.58433(18) 0.05076(19) 0.0313(6) Uani 1 1 d . . .
Cu2 Cu 0.75364(2) 0.99491(3) 0.51445(3) 0.02926(16) Uani 1 1 d . . .
O3 O 0.67517(12) 1.05675(18) 0.51014(19) 0.0303(6) Uani 1 1 d . . .
C6 C 0.59564(19) 1.1273(3) 0.5630(3) 0.0364(9) Uani 1 1 d . . .
F7 F 0.54651(13) 1.0910(2) 0.4637(2) 0.0752(9) Uani 1 1 d . . .
F8 F 0.56547(14) 1.1267(2) 0.6331(2) 0.0639(8) Uani 1 1 d . . .
F9 F 0.61951(13) 1.22589(19) 0.5680(3) 0.0630(8) Uani 1 1 d . . .
C7 C 0.65281(18) 1.0652(3) 0.5846(3) 0.0306(8) Uani 1 1 d . . .
C8 C 0.6754(2) 1.0284(3) 0.6804(3) 0.0378(9) Uani 1 1 d . . .
H8A H 0.6556 1.0434 0.7303 0.045 Uiso 1 1 calc R . .
C9 C 0.72686(19) 0.9698(3) 0.7043(3) 0.0325(8) Uani 1 1 d . . .
C10 C 0.7453(2) 0.9299(3) 0.8103(4) 0.0476(11) Uani 1 1 d . . .
F10 F 0.73586(18) 0.9902(2) 0.8873(2) 0.0766(9) Uani 1 1 d . . .
F11 F 0.70705(19) 0.8361(2) 0.7915(3) 0.0873(10) Uani 1 1 d . . .
F12 F 0.80892(17) 0.9164(3) 0.8490(3) 0.0976(12) Uani 1 1 d . . .
O4 O 0.75973(12) 0.94312(18) 0.6481(2) 0.0323(6) Uani 1 1 d . . .
O5 O 0.74621(12) 1.04696(18) 0.3809(2) 0.0320(6) Uani 1 1 d . . .
C11 C 0.7558(2) 1.0569(3) 0.2151(3) 0.0423(10) Uani 1 1 d . . .
F13 F 0.69082(16) 1.0635(3) 0.1765(2) 0.0908(11) Uani 1 1 d . . .
F14 F 0.79039(18) 1.1528(2) 0.2311(2) 0.0796(9) Uani 1 1 d . . .
F15 F 0.76639(16) 0.9975(2) 0.1385(2) 0.0665(8) Uani 1 1 d . . .
C12 C 0.77737(18) 1.0189(3) 0.3224(3) 0.0313(8) Uani 1 1 d . . .
C13 C 0.82881(19) 0.9603(3) 0.3453(3) 0.0365(9) Uani 1 1 d . . .
H13A H 0.8477 0.9449 0.2941 0.044 Uiso 1 1 calc R . .
C14 C 0.85286(18) 0.9244(3) 0.4407(3) 0.0311(8) Uani 1 1 d . . .
C15 C 0.9112(2) 0.8647(3) 0.4614(3) 0.0391(9) Uani 1 1 d . . .
F16 F 0.88935(14) 0.7658(2) 0.4574(3) 0.0710(8) Uani 1 1 d . . .
F17 F 0.94038(15) 0.8669(2) 0.3906(2) 0.0708(8) Uani 1 1 d . . .
F18 F 0.96067(14) 0.9018(3) 0.5596(2) 0.0847(10) Uani 1 1 d . . .
O6 O 0.83202(12) 0.93316(17) 0.5174(2) 0.0312(6) Uani 1 1 d . . .
Cu3 Cu 1.0000 1.5000 1.0000 0.02410(17) Uani 1 2 d S . .
O7 O 1.07213(13) 1.6277(2) 1.0285(2) 0.0395(6) Uani 1 1 d . . .
C16 C 1.1515(2) 1.7511(3) 1.0075(4) 0.0505(11) Uani 1 1 d . . .
F19 F 1.20039(16) 1.7636(2) 0.9700(3) 0.0762(9) Uani 1 1 d . . .
F20 F 1.18001(19) 1.7943(3) 1.1124(3) 0.0978(12) Uani 1 1 d . . .
F21 F 1.10659(18) 1.8074(2) 0.9618(4) 0.1037(13) Uani 1 1 d . . .
C17 C 1.11580(19) 1.6379(3) 0.9872(3) 0.0363(9) Uani 1 1 d . . .
C18 C 1.1339(2) 1.5623(3) 0.9280(3) 0.0422(10) Uani 1 1 d . . .
H18A H 1.1664 1.5828 0.9005 0.051 Uiso 1 1 calc R . .
C19 C 1.10578(18) 1.4561(3) 0.9073(3) 0.0378(9) Uani 1 1 d . . .
C20 C 1.1281(2) 1.3810(3) 0.8371(4) 0.0581(13) Uani 1 1 d . . .
F22 F 1.1426(3) 1.3003(4) 0.8814(5) 0.158(2) Uani 1 1 d . . .
F23 F 1.1807(3) 1.4147(3) 0.8246(6) 0.197(3) Uani 1 1 d . . .
F24 F 1.0802(3) 1.3376(5) 0.7489(4) 0.186(3) Uani 1 1 d . . .
O8 O 1.06322(13) 1.4140(2) 0.9385(2) 0.0416(7) Uani 1 1 d . . .
O01 O 0.53946(12) 0.48039(19) 0.1809(2) 0.0347(6) Uani 1 1 d . . .
N1 N 0.60114(15) 0.4681(2) 0.2362(2) 0.0303(7) Uani 1 1 d . . .
C01 C 0.6165(2) 0.3623(3) 0.2531(3) 0.0362(9) Uani 1 1 d . . .
C02 C 0.5897(2) 0.3361(3) 0.3393(4) 0.0518(11) Uani 1 1 d . . .
H02A H 0.5402 0.3211 0.3076 0.078 Uiso 1 1 calc R . .
H02B H 0.6061 0.3946 0.4000 0.078 Uiso 1 1 calc R . .
H02C H 0.6061 0.2762 0.3642 0.078 Uiso 1 1 calc R . .
C03 C 0.5802(2) 0.2815(3) 0.1470(3) 0.0447(10) Uani 1 1 d . . .
H03A H 0.5313 0.2708 0.1267 0.067 Uiso 1 1 calc R . .
H03B H 0.5953 0.2169 0.1567 0.067 Uiso 1 1 calc R . .
H03C H 0.5911 0.3058 0.0905 0.067 Uiso 1 1 calc R . .
C04 C 0.6962(2) 0.3879(3) 0.2962(3) 0.0356(9) Uani 1 1 d . . .
C05 C 0.7238(2) 0.3789(3) 0.2068(3) 0.0428(10) Uani 1 1 d . . .
H05A H 0.7733 0.3957 0.2395 0.064 Uiso 1 1 calc R . .
H05B H 0.7069 0.4265 0.1604 0.064 Uiso 1 1 calc R . .
H05C H 0.7087 0.3087 0.1642 0.064 Uiso 1 1 calc R . .
C06 C 0.7330(2) 0.3307(3) 0.3836(3) 0.0505(11) Uani 1 1 d . . .
H06A H 0.7819 0.3509 0.4057 0.076 Uiso 1 1 calc R . .
H06B H 0.7188 0.2567 0.3549 0.076 Uiso 1 1 calc R . .
H06C H 0.7215 0.3484 0.4456 0.076 Uiso 1 1 calc R . .
N2 N 0.71060(15) 0.5027(2) 0.3443(2) 0.0324(7) Uani 1 1 d . . .
O02 O 0.77099(13) 0.5535(2) 0.4072(2) 0.0428(7) Uani 1 1 d . . .
C07 C 0.65465(17) 0.5453(3) 0.3001(3) 0.0278(8) Uani 1 1 d . . .
C08 C 0.65264(17) 0.6542(3) 0.3203(3) 0.0274(8) Uani 1 1 d . . .
C09 C 0.59619(18) 0.7008(3) 0.2764(3) 0.0319(8) Uani 1 1 d . . .
H09A H 0.5522 0.6668 0.2267 0.038 Uiso 1 1 calc R . .
N3 N 0.61692(15) 0.8028(2) 0.3187(2) 0.0326(7) Uani 1 1 d . . .
N4 N 0.68452(15) 0.8283(2) 0.3902(2) 0.0312(7) Uani 1 1 d . . .
C010 C 0.5768(2) 0.8856(3) 0.2974(3) 0.0465(10) Uani 1 1 d . . .
H01A H 0.5474 0.8831 0.3377 0.056 Uiso 1 1 calc R . .
H01X H 0.6086 0.9525 0.3264 0.056 Uiso 1 1 calc R . .
C011 C 0.5345(3) 0.8809(4) 0.1854(4) 0.088(2) Uani 1 1 d . . .
H01B H 0.5008 0.8158 0.1563 0.105 Uiso 1 1 calc R . .
H01C H 0.5630 0.8819 0.1437 0.105 Uiso 1 1 calc R . .
C012 C 0.4964(4) 0.9743(5) 0.1720(5) 0.104(3) Uani 1 1 d . . .
H01D H 0.4878 0.9939 0.2373 0.125 Uiso 1 1 calc R . .
H01E H 0.5273 1.0332 0.1687 0.125 Uiso 1 1 calc R . .
C013 C 0.4354(5) 0.9585(6) 0.0835(9) 0.162(4) Uani 1 1 d . . .
H01F H 0.4167 1.0208 0.0841 0.243 Uiso 1 1 calc R . .
H01G H 0.4035 0.9018 0.0864 0.243 Uiso 1 1 calc R . .
H01H H 0.4430 0.9419 0.0177 0.243 Uiso 1 1 calc R . .
C014 C 0.70578(18) 0.7382(3) 0.3899(3) 0.0300(8) Uani 1 1 d . . .
H01I H 0.7505 0.7314 0.4308 0.036 Uiso 1 1 calc R . .
O03 O 0.96038(12) 1.51671(18) 0.8414(2) 0.0318(6) Uani 1 1 d . . .
N5 N 0.89637(14) 1.5246(2) 0.7888(2) 0.0299(7) Uani 1 1 d . . .
C015 C 0.87700(19) 1.6277(3) 0.7687(3) 0.0322(8) Uani 1 1 d . . .
C016 C 0.9000(2) 1.6524(3) 0.6790(3) 0.0454(10) Uani 1 1 d . . .
H01J H 0.9494 1.6707 0.7081 0.068 Uiso 1 1 calc R . .
H01K H 0.8809 1.7099 0.6522 0.068 Uiso 1 1 calc R . .
H01L H 0.8841 1.5922 0.6202 0.068 Uiso 1 1 calc R . .
C017 C 0.9132(2) 1.7131(3) 0.8717(3) 0.0390(9) Uani 1 1 d . . .
H01M H 0.9619 1.7269 0.8893 0.058 Uiso 1 1 calc R . .
H01N H 0.9050 1.6907 0.9311 0.058 Uiso 1 1 calc R . .
H01O H 0.8956 1.7756 0.8595 0.058 Uiso 1 1 calc R . .
C018 C 0.79772(18) 1.5970(3) 0.7301(3) 0.0323(8) Uani 1 1 d . . .
C019 C 0.7727(2) 1.6062(3) 0.8224(3) 0.0385(9) Uani 1 1 d . . .
H01P H 0.7234 1.5861 0.7924 0.058 Uiso 1 1 calc R . .
H01Q H 0.7865 1.6773 0.8627 0.058 Uiso 1 1 calc R . .
H01R H 0.7926 1.5613 0.8703 0.058 Uiso 1 1 calc R . .
C020 C 0.7563(2) 1.6483(3) 0.6400(3) 0.0441(10) Uani 1 1 d . . .
H02D H 0.7080 1.6250 0.6212 0.066 Uiso 1 1 calc R . .
H02E H 0.7663 1.6294 0.5768 0.066 Uiso 1 1 calc R . .
H02F H 0.7684 1.7228 0.6651 0.066 Uiso 1 1 calc R . .
N6 N 0.78638(15) 1.4818(2) 0.6853(2) 0.0315(7) Uani 1 1 d . . .
O04 O 0.72719(13) 1.42704(19) 0.6248(2) 0.0398(6) Uani 1 1 d . . .
C021 C 0.84503(17) 1.4439(3) 0.7277(3) 0.0277(8) Uani 1 1 d . . .
C022 C 0.85002(17) 1.3365(3) 0.7058(3) 0.0276(8) Uani 1 1 d . . .
C023 C 0.90963(18) 1.2954(3) 0.7449(3) 0.0315(8) Uani 1 1 d . . .
H02G H 0.9535 1.3324 0.7916 0.038 Uiso 1 1 calc R . .
N7 N 0.89176(15) 1.1935(2) 0.7028(2) 0.0317(7) Uani 1 1 d . . .
C024 C 0.9373(2) 1.1174(3) 0.7234(3) 0.0402(9) Uani 1 1 d . . .
H02H H 0.9153 1.0541 0.6672 0.048 Uiso 1 1 calc R . .
H02I H 0.9799 1.1458 0.7178 0.048 Uiso 1 1 calc R . .
C025 C 0.9538(4) 1.0906(6) 0.8297(5) 0.104(2) Uani 1 1 d . . .
H02J H 0.9112 1.0695 0.8386 0.125 Uiso 1 1 calc R . .
H02K H 0.9803 1.1523 0.8861 0.125 Uiso 1 1 calc R . .
C026 C 0.9957(4) 1.0006(6) 0.8463(6) 0.104(2) Uani 1 1 d . . .
H02L H 0.9940 0.9723 0.9080 0.125 Uiso 1 1 calc R . .
H02M H 0.9755 0.9447 0.7816 0.125 Uiso 1 1 calc R . .
C027 C 1.0652(4) 1.0412(5) 0.8657(7) 0.112(3) Uani 1 1 d . . .
H02N H 1.0909 0.9861 0.8746 0.167 Uiso 1 1 calc R . .
H02O H 1.0852 1.0952 0.9309 0.167 Uiso 1 1 calc R . .
H02P H 1.0665 1.0696 0.8047 0.167 Uiso 1 1 calc R . .
N8 N 0.82332(15) 1.1627(2) 0.6366(2) 0.0310(7) Uani 1 1 d . . .
C028 C 0.79871(18) 1.2498(3) 0.6394(3) 0.0294(8) Uani 1 1 d . . .
H02Q H 0.7528 1.2528 0.6018 0.035 Uiso 1 1 calc R . .
C1A C 0.9222(3) 1.2722(5) 0.4802(5) 0.0816(17) Uani 1 1 d . . .
H1AA H 0.8878 1.2452 0.5047 0.122 Uiso 1 1 calc R . .
H1AB H 0.9630 1.2448 0.5124 0.122 Uiso 1 1 calc R . .
H1AC H 0.9048 1.2517 0.4020 0.122 Uiso 1 1 calc R . .
C2A C 0.9396(4) 1.3903(7) 0.5139(8) 0.129(3) Uani 1 1 d . . .
H2AA H 0.8973 1.4160 0.4830 0.155 Uiso 1 1 calc R . .
H2AB H 0.9555 1.4091 0.5928 0.155 Uiso 1 1 calc R . .
C3A C 0.9885(3) 1.4425(5) 0.4845(7) 0.102(2) Uani 1 1 d . . .
H3AA H 0.9713 1.4236 0.4054 0.133 Uiso 1 1 calc R . .
H3AB H 1.0295 1.4131 0.5128 0.133 Uiso 1 1 calc R . .
C1B C 0.5694(3) 0.7385(5) 0.5336(5) 0.0785(16) Uani 1 1 d . . .
H1BA H 0.5568 0.7923 0.4935 0.118 Uiso 1 1 calc R . .
H1BB H 0.6138 0.7270 0.5378 0.118 Uiso 1 1 calc R . .
H1BD H 0.5714 0.7598 0.6061 0.118 Uiso 1 1 calc R . .
C2B C 0.5170(3) 0.6397(5) 0.4768(5) 0.0827(17) Uani 1 1 d . . .
H2BA H 0.4723 0.6540 0.4709 0.099 Uiso 1 1 calc R . .
H2BB H 0.5147 0.6212 0.4030 0.099 Uiso 1 1 calc R . .
C3B C 0.5278(2) 0.5474(4) 0.5272(4) 0.0687(14) Uani 1 1 d . . .
H3BC H 0.5707 0.5295 0.5281 0.103 Uiso 1 1 calc R . .
H3BD H 0.5332 0.5669 0.6026 0.103 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 88.59(10) . 2_665 ?
O1 Cu1 O2 91.40(10) 2_665 2_665 ?
O1 Cu1 O2 91.41(10) . . ?
O1 Cu1 O2 88.60(10) 2_665 . ?
O2 Cu1 O2 180.0 2_665 . ?
O1 Cu1 O01 93.85(9) . 2_665 ?
O1 Cu1 O01 86.15(9) 2_665 2_665 ?
O2 Cu1 O01 81.06(9) 2_665 2_665 ?
O2 Cu1 O01 98.94(9) . 2_665 ?
O1 Cu1 O01 86.15(9) . . ?
O1 Cu1 O01 93.85(9) 2_665 . ?
O2 Cu1 O01 98.94(9) 2_665 . ?
O2 Cu1 O01 81.06(9) . . ?
O01 Cu1 O01 179.998(1) 2_665 . ?
C2 O1 Cu1 124.9(2) . . ?
F2 C1 F3 107.6(3) . . ?
F2 C1 F1 107.3(4) . . ?
F3 C1 F1 106.2(4) . . ?
F2 C1 C2 111.3(3) . . ?
F3 C1 C2 113.9(3) . . ?
F1 C1 C2 110.2(3) . . ?
O1 C2 C3 128.3(3) . . ?
O1 C2 C1 113.4(3) . . ?
C3 C2 C1 118.3(3) . . ?
C2 C3 C4 122.0(3) . . ?
O2 C4 C3 128.0(3) . . ?
O2 C4 C5 113.4(3) . . ?
C3 C4 C5 118.6(3) . . ?
F5A C5 F6A 105.7(16) . . ?
F5A C5 F5 88.8(17) . . ?
F6A C5 F5 116.7(13) . . ?
F5A C5 F4 117.4(15) . . ?
F6A C5 F4 13.9(17) . . ?
F5 C5 F4 107.6(13) . . ?
F5A C5 F4A 113.2(16) . . ?
F6A C5 F4A 103.6(12) . . ?
F5 C5 F4A 24.8(13) . . ?
F4 C5 F4A 91.4(12) . . ?
F5A C5 F6 16(3) . . ?
F6A C5 F6 93.1(17) . . ?
F5 C5 F6 104.1(15) . . ?
F4 C5 F6 106.1(15) . . ?
F4A C5 F6 127.7(14) . . ?
F5A C5 C4 112.4(10) . . ?
F6A C5 C4 112.6(11) . . ?
F5 C5 C4 117.5(8) . . ?
F4 C5 C4 111.5(10) . . ?
F4A C5 C4 109.0(7) . . ?
F6 C5 C4 109.2(11) . . ?
F4A F5 C5 80(3) . . ?
F4A F5 F5A 123(3) . . ?
C5 F5 F5A 44.1(10) . . ?
F5 F4A C5 75(3) . . ?
C5 F5A F5 47.1(11) . . ?
C4 O2 Cu1 124.5(2) . . ?
O3 Cu2 O6 179.46(10) . . ?
O3 Cu2 O5 87.16(10) . . ?
O6 Cu2 O5 92.31(10) . . ?
O3 Cu2 O4 92.02(10) . . ?
O6 Cu2 O4 88.50(10) . . ?
O5 Cu2 O4 179.16(9) . . ?
O3 Cu2 N4 95.37(10) . . ?
O6 Cu2 N4 84.46(10) . . ?
O5 Cu2 N4 86.15(10) . . ?
O4 Cu2 N4 93.73(10) . . ?
O3 Cu2 N8 84.84(10) . . ?
O6 Cu2 N8 95.32(10) . . ?
O5 Cu2 N8 93.00(10) . . ?
O4 Cu2 N8 87.13(10) . . ?
N4 Cu2 N8 179.11(9) . . ?
C7 O3 Cu2 125.0(2) . . ?
F9 C6 F8 106.9(3) . . ?
F9 C6 F7 106.7(3) . . ?
F8 C6 F7 107.0(3) . . ?
F9 C6 C7 110.8(3) . . ?
F8 C6 C7 113.9(3) . . ?
F7 C6 C7 111.2(3) . . ?
O3 C7 C8 128.1(3) . . ?
O3 C7 C6 112.7(3) . . ?
C8 C7 C6 119.2(3) . . ?
C7 C8 C9 122.0(3) . . ?
O4 C9 C8 128.0(3) . . ?
O4 C9 C10 114.9(3) . . ?
C8 C9 C10 117.1(3) . . ?
F12 C10 F10 108.3(4) . . ?
F12 C10 F11 104.8(4) . . ?
F10 C10 F11 107.5(4) . . ?
F12 C10 C9 112.1(3) . . ?
F10 C10 C9 113.7(3) . . ?
F11 C10 C9 109.8(4) . . ?
C9 O4 Cu2 123.7(2) . . ?
C12 O5 Cu2 123.7(2) . . ?
F13 C11 F15 107.8(4) . . ?
F13 C11 F14 105.4(4) . . ?
F15 C11 F14 107.8(3) . . ?
F13 C11 C12 112.1(3) . . ?
F15 C11 C12 113.2(3) . . ?
F14 C11 C12 110.1(3) . . ?
O5 C12 C13 127.7(3) . . ?
O5 C12 C11 114.3(3) . . ?
C13 C12 C11 118.0(3) . . ?
C14 C13 C12 122.4(3) . . ?
O6 C14 C13 128.3(3) . . ?
O6 C14 C15 112.6(3) . . ?
C13 C14 C15 119.1(3) . . ?
F16 C15 F18 106.3(4) . . ?
F16 C15 F17 106.9(3) . . ?
F18 C15 F17 106.9(3) . . ?
F16 C15 C14 111.0(3) . . ?
F18 C15 C14 111.4(3) . . ?
F17 C15 C14 113.8(3) . . ?
C14 O6 Cu2 124.3(2) . . ?
O7 Cu3 O7 180.0 . 2_787 ?
O7 Cu3 O03 86.50(10) . . ?
O7 Cu3 O03 93.50(10) 2_787 . ?
O7 Cu3 O03 93.50(10) . 2_787 ?
O7 Cu3 O03 86.50(10) 2_787 2_787 ?
O03 Cu3 O03 179.998(2) . 2_787 ?
O7 Cu3 O8 85.77(10) . . ?
O7 Cu3 O8 94.23(10) 2_787 . ?
O03 Cu3 O8 80.85(9) . . ?
O03 Cu3 O8 99.15(9) 2_787 . ?
O7 Cu3 O8 94.23(10) . 2_787 ?
O7 Cu3 O8 85.77(10) 2_787 2_787 ?
O03 Cu3 O8 99.15(9) . 2_787 ?
O03 Cu3 O8 80.85(9) 2_787 2_787 ?
O8 Cu3 O8 180.00(12) . 2_787 ?
C17 O7 Cu3 127.3(2) . . ?
F20 C16 F19 106.9(4) . . ?
F20 C16 F21 105.9(4) . . ?
F19 C16 F21 107.3(4) . . ?
F20 C16 C17 111.5(4) . . ?
F19 C16 C17 114.3(4) . . ?
F21 C16 C17 110.5(4) . . ?
O7 C17 C18 128.7(4) . . ?
O7 C17 C16 112.9(3) . . ?
C18 C17 C16 118.3(3) . . ?
C17 C18 C19 123.0(4) . . ?
O8 C19 C18 127.9(4) . . ?
O8 C19 C20 114.3(4) . . ?
C18 C19 C20 117.7(4) . . ?
F23 C20 F24 111.7(6) . . ?
F23 C20 F22 103.8(5) . . ?
F24 C20 F22 100.8(5) . . ?
F23 C20 C19 116.5(4) . . ?
F24 C20 C19 112.3(4) . . ?
F22 C20 C19 110.2(5) . . ?
C19 O8 Cu3 122.9(3) . . ?
N1 O01 Cu1 124.0(2) . . ?
O01 N1 C07 125.2(3) . . ?
O01 N1 C01 121.8(3) . . ?
C07 N1 C01 111.9(3) . . ?
N1 C01 C03 110.5(3) . . ?
N1 C01 C02 105.8(3) . . ?
C03 C01 C02 110.8(3) . . ?
N1 C01 C04 99.9(3) . . ?
C03 C01 C04 115.3(3) . . ?
C02 C01 C04 113.6(3) . . ?
N2 C04 C06 109.9(3) . . ?
N2 C04 C05 105.7(3) . . ?
C06 C04 C05 110.7(3) . . ?
N2 C04 C01 100.6(3) . . ?
C06 C04 C01 114.8(3) . . ?
C05 C04 C01 114.2(3) . . ?
O02 N2 C07 125.5(3) . . ?
O02 N2 C04 122.3(3) . . ?
C07 N2 C04 111.5(3) . . ?
N1 C07 N2 108.4(3) . . ?
N1 C07 C08 125.7(3) . . ?
N2 C07 C08 125.8(3) . . ?
C09 C08 C014 104.0(3) . . ?
C09 C08 C07 127.4(3) . . ?
C014 C08 C07 128.6(3) . . ?
N3 C09 C08 107.3(3) . . ?
C09 N3 N4 112.2(3) . . ?
C09 N3 C010 128.3(3) . . ?
N4 N3 C010 119.5(3) . . ?
C014 N4 N3 104.7(3) . . ?
C014 N4 Cu2 124.4(2) . . ?
N3 N4 Cu2 130.5(2) . . ?
C011 C010 N3 116.0(4) . . ?
C010 C011 C012 111.6(4) . . ?
C013 C012 C011 116.9(6) . . ?
N4 C014 C08 111.8(3) . . ?
N5 O03 Cu3 123.76(19) . . ?
O03 N5 C021 124.5(3) . . ?
O03 N5 C015 121.9(3) . . ?
C021 N5 C015 112.0(3) . . ?
N5 C015 C017 111.1(3) . . ?
N5 C015 C016 105.6(3) . . ?
C017 C015 C016 110.4(3) . . ?
N5 C015 C018 99.9(3) . . ?
C017 C015 C018 115.3(3) . . ?
C016 C015 C018 113.7(3) . . ?
N6 C018 C019 106.1(3) . . ?
N6 C018 C020 109.2(3) . . ?
C019 C018 C020 111.0(3) . . ?
N6 C018 C015 100.3(3) . . ?
C019 C018 C015 114.2(3) . . ?
C020 C018 C015 115.0(3) . . ?
O04 N6 C021 125.4(3) . . ?
O04 N6 C018 122.5(3) . . ?
C021 N6 C018 111.7(3) . . ?
N5 C021 N6 108.0(3) . . ?
N5 C021 C022 126.9(3) . . ?
N6 C021 C022 125.1(3) . . ?
C023 C022 C028 104.0(3) . . ?
C023 C022 C021 126.7(3) . . ?
C028 C022 C021 129.3(3) . . ?
N7 C023 C022 107.1(3) . . ?
C023 N7 N8 112.4(3) . . ?
C023 N7 C024 126.5(3) . . ?
N8 N7 C024 121.1(3) . . ?
C025 C024 N7 113.5(4) . . ?
C024 C025 C026 113.3(5) . . ?
C027 C026 C025 109.1(7) . . ?
C028 N8 N7 104.5(3) . . ?
C028 N8 Cu2 122.8(2) . . ?
N7 N8 Cu2 132.3(2) . . ?
N8 C028 C022 112.0(3) . . ?
C3A C2A C1A 117.2(7) . . ?
C2A C3A C3A 122.4(9) . 2_786 ?
C3B C2B C1B 117.3(5) . . ?
C3B C3B C2B 115.9(6) 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 1.957(2) . ?
Cu1 O1 1.957(2) 2_665 ?
Cu1 O2 1.976(2) 2_665 ?
Cu1 O2 1.976(2) . ?
Cu1 O01 2.331(2) 2_665 ?
Cu1 O01 2.331(2) . ?
O1 C2 1.251(4) . ?
C1 F2 1.302(5) . ?
C1 F3 1.313(5) . ?
C1 F1 1.315(5) . ?
C1 C2 1.531(5) . ?
C2 C3 1.382(5) . ?
C3 C4 1.383(5) . ?
C4 O2 1.251(4) . ?
C4 C5 1.527(5) . ?
C5 F5A 1.239(17) . ?
C5 F6A 1.277(18) . ?
C5 F5 1.304(16) . ?
C5 F4 1.333(19) . ?
C5 F4A 1.330(14) . ?
C5 F6 1.31(2) . ?
F5 F4A 0.57(3) . ?
F5 F5A 1.78(3) . ?
Cu2 O3 1.940(2) . ?
Cu2 O6 1.942(2) . ?
Cu2 O5 1.979(2) . ?
Cu2 O4 1.985(2) . ?
Cu2 N4 2.462(3) . ?
Cu2 N8 2.468(3) . ?
O3 C7 1.259(4) . ?
C6 F9 1.317(4) . ?
C6 F8 1.326(4) . ?
C6 F7 1.326(5) . ?
C6 C7 1.519(5) . ?
C7 C8 1.384(5) . ?
C8 C9 1.391(5) . ?
C9 O4 1.253(4) . ?
C9 C10 1.526(5) . ?
C10 F12 1.307(5) . ?
C10 F10 1.306(5) . ?
C10 F11 1.326(5) . ?
O5 C12 1.252(4) . ?
C11 F13 1.305(5) . ?
C11 F15 1.310(5) . ?
C11 F14 1.324(5) . ?
C11 C12 1.528(5) . ?
C12 C13 1.391(5) . ?
C13 C14 1.375(5) . ?
C14 O6 1.265(4) . ?
C14 C15 1.519(5) . ?
C15 F16 1.314(5) . ?
C15 F18 1.320(5) . ?
C15 F17 1.320(4) . ?
Cu3 O7 2.013(3) . ?
Cu3 O7 2.013(3) 2_787 ?
Cu3 O03 2.044(2) . ?
Cu3 O03 2.044(2) 2_787 ?
Cu3 O8 2.179(3) . ?
Cu3 O8 2.179(3) 2_787 ?
O7 C17 1.253(4) . ?
C16 F20 1.315(5) . ?
C16 F19 1.319(5) . ?
C16 F21 1.315(5) . ?
C16 C17 1.523(6) . ?
C17 C18 1.370(5) . ?
C18 C19 1.395(5) . ?
C19 O8 1.238(5) . ?
C19 C20 1.513(6) . ?
C20 F23 1.232(6) . ?
C20 F24 1.237(6) . ?
C20 F22 1.313(6) . ?
O01 N1 1.293(4) . ?
N1 C07 1.339(4) . ?
N1 C01 1.505(4) . ?
C01 C03 1.516(5) . ?
C01 C02 1.535(5) . ?
C01 C04 1.549(5) . ?
C04 N2 1.502(4) . ?
C04 C06 1.515(5) . ?
C04 C05 1.523(5) . ?
N2 O02 1.274(4) . ?
N2 C07 1.355(4) . ?
C07 C08 1.433(5) . ?
C08 C09 1.394(5) . ?
C08 C014 1.405(5) . ?
C09 N3 1.330(4) . ?
N3 N4 1.366(4) . ?
N3 C010 1.469(4) . ?
N4 C014 1.326(4) . ?
C010 C011 1.429(6) . ?
C011 C012 1.557(7) . ?
C012 C013 1.364(10) . ?
O03 N5 1.309(4) . ?
N5 C021 1.335(4) . ?
N5 C015 1.505(4) . ?
C015 C017 1.521(5) . ?
C015 C016 1.525(5) . ?
C015 C018 1.549(5) . ?
C018 N6 1.505(4) . ?
C018 C019 1.520(5) . ?
C018 C020 1.520(5) . ?
N6 O04 1.267(4) . ?
N6 C021 1.361(4) . ?
C021 C022 1.431(5) . ?
C022 C023 1.397(5) . ?
C022 C028 1.399(5) . ?
C023 N7 1.327(4) . ?
N7 N8 1.364(4) . ?
N7 C024 1.471(4) . ?
C024 C025 1.452(7) . ?
C025 C026 1.570(7) . ?
C026 C027 1.421(9) . ?
N8 C028 1.325(4) . ?
C1A C2A 1.514(9) . ?
C2A C3A 1.387(9) . ?
C3A C3A 1.481(13) 2_786 ?
C1B C2B 1.494(8) . ?
C2B C3B 1.482(7) . ?
C3B C3B 1.486(11) 2_666 ?
