#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:52:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179494 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339139.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_4339139
loop_
_publ_author_name
'Fedin, Matvey'
'Veber, Sergey'
'Gromov, Igor'
'Maryunina, Ksenia'
'Fokin, Sergey'
'Romanenko, Galina'
'Sagdeev, Renad'
'Ovcharenko, Victor'
'Bagryanskaya, Elena'
_publ_section_title
;
 Thermally induced spin transitions in nitroxide-copper(II)-nitroxide spin
 triads studied by EPR.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11405
_journal_page_last               11415
_journal_paper_doi               10.1021/ic7014385
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C23 H23 Cu F12 N4 O6'
_chemical_formula_weight         742.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.4690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.306(2)
_cell_length_b                   9.6673(6)
_cell_length_c                   25.6901(15)
_cell_measurement_reflns_used    7204
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.26
_cell_volume                     6052.7(7)
_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      210(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25316
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.00000(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         8692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          2.849
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0825P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                6118
_reflns_number_total             8692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014385-file002.cif
_cod_data_source_block           210
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4339139
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu1 Cu 0.0000 0.0000 0.0000 0.03407(16) Uani 1 2 d S
O1 O -0.05814(8) 0.0641(2) -0.08714(8) 0.0370(5) Uani 1 1 d .
C1 C -0.12893(16) 0.1961(4) -0.17241(16) 0.0523(9) Uani 1 1 d .
F1 F -0.1670(8) 0.288(2) -0.1885(8) 0.083(4) Uani 0.50 1 d P
F2 F -0.1552(5) 0.0880(9) -0.2028(5) 0.098(5) Uani 0.50 1 d P
F3 F -0.1031(8) 0.240(2) -0.1949(7) 0.130(7) Uani 0.50 1 d P
F1A F -0.1640(5) 0.0918(13) -0.1989(6) 0.105(5) Uani 0.50 1 d P
F2A F -0.1080(8) 0.196(2) -0.2040(7) 0.099(5) Uani 0.50 1 d P
F3A F -0.1544(9) 0.310(2) -0.1830(8) 0.110(8) Uani 0.50 1 d P
C2 C -0.08636(12) 0.1709(3) -0.09947(14) 0.0373(7) Uani 1 1 d .
C3 C -0.08340(15) 0.2626(4) -0.05713(15) 0.0475(9) Uani 1 1 d .
H3A H -0.1027(11) 0.331(3) -0.0719(13) 0.032(8) Uiso 1 1 d .
C4 C -0.04492(12) 0.2511(3) 0.00956(14) 0.0361(7) Uani 1 1 d .
C5 C -0.04253(16) 0.3691(4) 0.05044(18) 0.0490(9) Uani 1 1 d .
F4 F -0.0912(4) 0.4054(12) 0.0343(6) 0.083(4) Uani 0.50 1 d P
F5 F -0.0173(6) 0.3392(17) 0.1151(8) 0.078(3) Uani 0.50 1 d P
F6 F -0.0191(4) 0.4861(13) 0.0426(5) 0.059(2) Uani 0.50 1 d P
F4A F -0.0163(9) 0.333(2) 0.1045(9) 0.155(9) Uani 0.50 1 d P
F5A F -0.0908(3) 0.4197(11) 0.0268(4) 0.074(4) Uani 0.50 1 d P
F6A F -0.0177(7) 0.4660(15) 0.0524(7) 0.124(6) Uani 0.50 1 d P
O2 O -0.01099(8) 0.1563(2) 0.04024(9) 0.0356(5) Uani 1 1 d .
Cu2 Cu 0.251915(12) 0.25357(3) -0.001391(13) 0.03201(14) Uani 1 1 d .
O3 O 0.24194(8) 0.1531(2) -0.08123(10) 0.0513(6) Uani 1 1 d .
C6 C 0.2352(2) -0.0284(5) -0.1445(2) 0.0785(13) Uani 1 1 d .
F7 F 0.21064(14) 0.0522(3) -0.19655(13) 0.1299(11) Uani 1 1 d .
F8 F 0.21555(13) -0.1532(3) -0.16493(14) 0.1182(10) Uani 1 1 d .
F9 F 0.28744(12) -0.0334(3) -0.12039(14) 0.1144(10) Uani 1 1 d .
C7 C 0.22731(12) 0.0300(4) -0.09563(15) 0.0495(8) Uani 1 1 d .
C8 C 0.20645(14) -0.0552(4) -0.07231(18) 0.0561(9) Uani 1 1 d .
H8A H 0.1981(11) -0.144(3) -0.0858(14) 0.042(9) Uiso 1 1 d .
C9 C 0.19958(12) -0.0134(3) -0.02601(17) 0.0472(8) Uani 1 1 d .
C10 C 0.17467(19) -0.1144(4) -0.0051(2) 0.0652(11) Uani 1 1 d .
F10 F 0.2062(6) -0.1129(17) 0.0628(6) 0.138(6) Uani 0.50 1 d P
F11 F 0.1272(7) -0.090(2) -0.0261(13) 0.142(10) Uani 0.50 1 d P
F12 F 0.1893(12) -0.240(2) -0.0056(12) 0.081(6) Uani 0.50 1 d P
F12A F 0.1179(6) -0.110(2) -0.0524(12) 0.128(8) Uani 0.50 1 d P
F10A F 0.1788(5) -0.0849(14) 0.0426(6) 0.099(4) Uani 0.50 1 d P
F11A F 0.1774(12) -0.247(2) -0.0155(12) 0.077(5) Uani 0.50 1 d P
O4 O 0.21043(8) 0.1018(2) 0.00118(10) 0.0468(5) Uani 1 1 d .
O5 O 0.29307(8) 0.4054(2) -0.00525(10) 0.0441(5) Uani 1 1 d .
C11 C 0.3270(2) 0.6230(4) -0.0012(3) 0.0662(11) Uani 1 1 d .
F13 F 0.3659(3) 0.5817(9) -0.0002(4) 0.073(2) Uani 0.50 1 d P
F14 F 0.2855(3) 0.6403(11) -0.0685(4) 0.088(3) Uani 0.50 1 d P
F15 F 0.3341(7) 0.7485(15) 0.0217(8) 0.088(5) Uani 0.50 1 d P
F13A F 0.3223(7) 0.7480(15) 0.0080(8) 0.091(5) Uani 0.50 1 d P
F14A F 0.3185(8) 0.6043(14) -0.0509(7) 0.210(9) Uani 0.50 1 d P
F15A F 0.3848(4) 0.6094(13) 0.0429(7) 0.175(6) Uani 0.50 1 d P
C12 C 0.30418(12) 0.5209(3) 0.02199(16) 0.0440(8) Uani 1 1 d .
C13 C 0.29773(13) 0.5633(4) 0.06835(17) 0.0503(9) Uani 1 1 d .
H13A H 0.3060(12) 0.654(3) 0.0818(14) 0.051(10) Uiso 1 1 d .
C14 C 0.27704(12) 0.4786(4) 0.09248(15) 0.0460(8) Uani 1 1 d .
C15 C 0.26860(17) 0.5392(5) 0.14036(18) 0.0704(11) Uani 1 1 d .
F16 F 0.28684(14) 0.4578(4) 0.18963(13) 0.1331(12) Uani 1 1 d .
F17 F 0.29076(14) 0.6609(3) 0.16281(15) 0.1275(12) Uani 1 1 d .
F18 F 0.21568(11) 0.5569(3) 0.11263(13) 0.1046(9) Uani 1 1 d .
O6 O 0.26353(8) 0.3549(2) 0.07918(10) 0.0505(6) Uani 1 1 d .
Cu3 Cu 0.5000 0.5000 0.0000 0.03465(16) Uani 1 2 d S
O7 O 0.43758(8) 0.5685(2) -0.08558(9) 0.0410(5) Uani 1 1 d .
C16 C 0.37644(18) 0.7263(5) -0.16592(18) 0.0634(10) Uani 1 1 d .
F19 F 0.3515(7) 0.8365(15) -0.1757(7) 0.110(7) Uani 0.50 1 d P
F20 F 0.4023(5) 0.7361(17) -0.1942(6) 0.123(6) Uani 0.50 1 d P
F21 F 0.3407(5) 0.6293(12) -0.1990(4) 0.114(4) Uani 0.50 1 d P
F19A F 0.3720(7) 0.8569(15) -0.1776(7) 0.127(8) Uani 0.50 1 d P
F20A F 0.3816(6) 0.6616(15) -0.2028(5) 0.108(4) Uani 0.50 1 d P
F21A F 0.3277(4) 0.6949(19) -0.1815(5) 0.132(4) Uani 0.50 1 d P
C17 C 0.41848(12) 0.6880(3) -0.09491(14) 0.0417(7) Uani 1 1 d .
C18 C 0.43141(15) 0.7869(4) -0.04910(16) 0.0484(9) Uani 1 1 d .
H18A H 0.4172(11) 0.864(3) -0.0600(13) 0.035(9) Uiso 1 1 d .
C19 C 0.46859(12) 0.7644(3) 0.01690(14) 0.0388(7) Uani 1 1 d .
C20 C 0.48005(19) 0.8840(4) 0.0621(2) 0.0585(10) Uani 1 1 d .
F22 F 0.4644(5) 0.8591(12) 0.0978(3) 0.078(3) Uani 0.50 1 d P
F23 F 0.5357(3) 0.9001(10) 0.1076(5) 0.072(3) Uani 0.50 1 d P
F24 F 0.4748(5) 1.0048(12) 0.0374(7) 0.076(4) Uani 0.50 1 d P
F22A F 0.4594(6) 0.9985(12) 0.0335(6) 0.108(5) Uani 0.50 1 d P
F23A F 0.5266(6) 0.8812(14) 0.1115(6) 0.200(8) Uani 0.50 1 d P
F24A F 0.4440(7) 0.8808(14) 0.0740(8) 0.200(8) Uani 0.50 1 d P
O8 O 0.49512(8) 0.6565(2) 0.04508(9) 0.0374(5) Uani 1 1 d .
O9 O 0.18169(8) 0.3886(2) -0.05135(9) 0.0426(5) Uani 1 1 d .
N1 N 0.13464(10) 0.3643(3) -0.10628(11) 0.0408(6) Uani 1 1 d .
C21 C 0.11946(13) 0.4265(3) -0.16828(14) 0.0460(8) Uani 1 1 d .
C23 C 0.1066(2) 0.5766(4) -0.1666(2) 0.0583(10) Uani 1 1 d .
H23A H 0.1360(14) 0.609(3) -0.1303(17) 0.053(11) Uiso 1 1 d .
H23B H 0.0751(14) 0.588(3) -0.1655(15) 0.054(10) Uiso 1 1 d .
H23C H 0.0983(13) 0.615(3) -0.2023(16) 0.054(10) Uiso 1 1 d .
C22 C 0.16711(17) 0.4121(5) -0.1730(2) 0.0578(11) Uani 1 1 d .
H22A H 0.1955(16) 0.466(4) -0.1431(18) 0.069(12) Uiso 1 1 d .
H22B H 0.1577(12) 0.450(3) -0.2085(16) 0.053(10) Uiso 1 1 d .
H22C H 0.1809(13) 0.299(4) -0.1667(15) 0.066(10) Uiso 1 1 d .
C24 C 0.06843(13) 0.3380(3) -0.21725(14) 0.0444(8) Uani 1 1 d .
C25 C 0.02369(19) 0.4120(5) -0.27815(19) 0.0592(10) Uani 1 1 d .
H25B H 0.0362(14) 0.429(4) -0.3029(17) 0.065(12) Uiso 1 1 d .
H25A H -0.0063(15) 0.352(4) -0.3034(18) 0.071(12) Uiso 1 1 d .
H25C H 0.0130(14) 0.491(4) -0.2688(16) 0.061(12) Uiso 1 1 d .
C26 C 0.0818(2) 0.2001(4) -0.2332(2) 0.0576(10) Uani 1 1 d .
H26A H 0.0491(15) 0.145(4) -0.2549(16) 0.062(11) Uiso 1 1 d .
H26B H 0.1111(14) 0.161(3) -0.1945(17) 0.057(11) Uiso 1 1 d .
H26C H 0.0920(14) 0.218(4) -0.2554(17) 0.057(12) Uiso 1 1 d .
N2 N 0.04978(11) 0.3030(3) -0.17614(12) 0.0442(6) Uani 1 1 d .
O10 O 0.00173(9) 0.2581(2) -0.20009(11) 0.0589(6) Uani 1 1 d .
C27 C 0.09169(12) 0.3068(3) -0.11253(14) 0.0387(7) Uani 1 1 d .
C28 C 0.09033(12) 0.2557(3) -0.06118(14) 0.0364(7) Uani 1 1 d .
C29 C 0.04915(14) 0.1791(3) -0.06482(17) 0.0421(8) Uani 1 1 d .
H29A H 0.0191(12) 0.154(3) -0.0983(14) 0.032(8) Uiso 1 1 d .
N3 N 0.06315(10) 0.1431(3) -0.00784(12) 0.0414(6) Uani 1 1 d .
N4 N 0.11447(10) 0.1974(3) 0.03465(11) 0.0402(6) Uani 1 1 d .
C30 C 0.14688(16) 0.1698(5) 0.10437(16) 0.0543(10) Uani 1 1 d .
H30A H 0.1847(12) 0.198(3) 0.1259(13) 0.037(8) Uiso 1 1 d .
H30B H 0.1516(14) 0.057(4) 0.1075(16) 0.075(11) Uiso 1 1 d .
C31 C 0.12605(17) 0.2321(4) 0.13872(18) 0.0639(10) Uani 1 1 d .
H31A H 0.0852(15) 0.193(4) 0.1217(16) 0.091(12) Uiso 1 1 d .
H31B H 0.158(2) 0.262(5) 0.195(2) 0.142(17) Uiso 1 1 d .
C32 C 0.1219(3) 0.3856(5) 0.1318(3) 0.0884(14) Uani 1 1 d .
H32A H 0.113(2) 0.418(5) 0.163(2) 0.16(2) Uiso 1 1 d .
H32B H 0.0974(19) 0.410(5) 0.085(2) 0.136(19) Uiso 1 1 d .
H32C H 0.162(2) 0.414(5) 0.158(2) 0.14(2) Uiso 1 1 d .
C33 C 0.13097(14) 0.2654(3) 0.00399(15) 0.0384(7) Uani 1 1 d .
H33A H 0.1627(11) 0.310(3) 0.0262(12) 0.029(8) Uiso 1 1 d .
O11 O 0.32098(8) 0.1157(2) 0.05202(9) 0.0464(5) Uani 1 1 d .
N5 N 0.36626(10) 0.1441(3) 0.10802(11) 0.0421(6) Uani 1 1 d .
C34 C 0.38005(14) 0.0823(3) 0.16957(14) 0.0483(8) Uani 1 1 d .
C35 C 0.3954(2) -0.0674(4) 0.1692(2) 0.0605(10) Uani 1 1 d .
H35A H 0.3648(15) -0.104(4) 0.1302(19) 0.068(12) Uiso 1 1 d .
H35B H 0.4026(14) -0.110(4) 0.2068(17) 0.067(11) Uiso 1 1 d .
H35C H 0.4243(14) -0.073(3) 0.1680(16) 0.060(11) Uiso 1 1 d .
C36 C 0.33050(18) 0.0894(5) 0.1708(2) 0.0606(11) Uani 1 1 d .
H36A H 0.3038(16) 0.033(4) 0.1409(19) 0.076(14) Uiso 1 1 d .
H36B H 0.3195(13) 0.197(4) 0.1688(15) 0.057(10) Uiso 1 1 d .
H36C H 0.3382(13) 0.051(4) 0.2072(17) 0.062(10) Uiso 1 1 d .
C37 C 0.42872(14) 0.1743(3) 0.21917(14) 0.0487(8) Uani 1 1 d .
C38 C 0.4127(2) 0.3098(5) 0.2331(2) 0.0634(11) Uani 1 1 d .
H38A H 0.4468(16) 0.371(4) 0.2574(17) 0.075(12) Uiso 1 1 d .
H38B H 0.4026(14) 0.299(4) 0.2547(18) 0.058(12) Uiso 1 1 d .
H38C H 0.3809(14) 0.349(3) 0.1935(18) 0.062(11) Uiso 1 1 d .
C39 C 0.4734(2) 0.1026(5) 0.28174(19) 0.0643(11) Uani 1 1 d .
H39A H 0.5050(15) 0.158(4) 0.3096(17) 0.064(12) Uiso 1 1 d .
H39B H 0.4861(14) 0.032(4) 0.2735(16) 0.059(12) Uiso 1 1 d .
H39C H 0.4601(15) 0.081(4) 0.307(2) 0.092(14) Uiso 1 1 d .
N6 N 0.44979(11) 0.2123(3) 0.18126(11) 0.0467(7) Uani 1 1 d .
O12 O 0.49750(10) 0.2621(2) 0.20685(10) 0.0624(7) Uani 1 1 d .
C40 C 0.40955(12) 0.2049(3) 0.11671(13) 0.0401(7) Uani 1 1 d .
C41 C 0.41370(12) 0.2514(3) 0.06685(13) 0.0361(7) Uani 1 1 d .
C42 C 0.45460(13) 0.3324(3) 0.07207(15) 0.0409(8) Uani 1 1 d .
H42A H 0.4837(12) 0.371(3) 0.1080(14) 0.043(9) Uiso 1 1 d .
N7 N 0.44442(9) 0.3530(3) 0.01514(11) 0.0398(6) Uani 1 1 d .
N8 N 0.39664(10) 0.2838(3) -0.02760(11) 0.0404(6) Uani 1 1 d .
C43 C 0.37183(15) 0.2779(5) -0.09689(15) 0.0561(10) Uani 1 1 d .
H43A H 0.3619(18) 0.170(5) -0.120(2) 0.127(17) Uiso 1 1 d .
H43B H 0.3948(11) 0.311(3) -0.1063(13) 0.042(8) Uiso 1 1 d .
C44 C 0.31779(17) 0.3487(6) -0.13699(18) 0.0791(14) Uani 1 1 d .
H44A H 0.3317(16) 0.467(4) -0.1176(19) 0.097(14) Uiso 1 1 d .
H44B H 0.2964(13) 0.308(4) -0.1268(16) 0.071(11) Uiso 1 1 d .
C45 C 0.2901(3) 0.3263(10) -0.2095(2) 0.109(2) Uani 1 1 d .
H45B H 0.253(2) 0.356(7) -0.239(2) 0.15(2) Uiso 1 1 d .
H45C H 0.292(3) 0.220(6) -0.213(3) 0.16(3) Uiso 1 1 d .
H45D H 0.3073(19) 0.374(5) -0.221(2) 0.12(2) Uiso 1 1 d .
C46 C 0.37752(13) 0.2234(3) 0.00155(15) 0.0397(8) Uani 1 1 d .
H46A H 0.3482(11) 0.169(3) -0.0206(13) 0.034(8) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O1 180.0(2) . 3
O1 Cu1 O2 87.73(8) . 3
O1 Cu1 O2 92.27(8) 3 3
O1 Cu1 O2 92.27(8) . .
O1 Cu1 O2 87.73(8) 3 .
O2 Cu1 O2 180.00(9) 3 .
O1 Cu1 N3 86.77(8) . .
O1 Cu1 N3 93.23(8) 3 .
O2 Cu1 N3 90.34(8) 3 .
O2 Cu1 N3 89.66(8) . .
O1 Cu1 N3 93.23(8) . 3
O1 Cu1 N3 86.77(8) 3 3
O2 Cu1 N3 89.66(8) 3 3
O2 Cu1 N3 90.34(8) . 3
N3 Cu1 N3 180.00(9) . 3
C2 O1 Cu1 124.44(18) . .
F2A C1 F3A 108.9(12) . .
F2A C1 F1 117.9(11) . .
F3A C1 F1 17(2) . .
F2A C1 F3 20.7(16) . .
F3A C1 F3 94.1(13) . .
F1 C1 F3 106.9(12) . .
F2A C1 F2 88.8(11) . .
F3A C1 F2 120.1(12) . .
F1 C1 F2 104.5(12) . .
F3 C1 F2 108.9(11) . .
F2A C1 F1A 102.9(11) . .
F3A C1 F1A 110.3(13) . .
F1 C1 F1A 93.7(13) . .
F3 C1 F1A 122.6(11) . .
F2 C1 F1A 14.8(10) . .
F2A C1 C2 113.3(8) . .
F3A C1 C2 111.1(9) . .
F1 C1 C2 115.8(7) . .
F3 C1 C2 107.8(8) . .
F2 C1 C2 112.7(6) . .
F1A C1 C2 110.0(7) . .
C1 F2 F2A 46.3(7) . .
C1 F2A F2 44.9(7) . .
O1 C2 C3 128.4(3) . .
O1 C2 C1 113.0(3) . .
C3 C2 C1 118.6(3) . .
C2 C3 C4 122.7(3) . .
O2 C4 C3 127.6(3) . .
O2 C4 C5 115.5(3) . .
C3 C4 C5 116.8(3) . .
F4A C5 F6A 102.6(14) . .
F4A C5 F5A 116.6(11) . .
F6A C5 F5A 103.5(10) . .
F4A C5 F4 107.2(11) . .
F6A C5 F4 111.5(9) . .
F5A C5 F4 10.6(8) . .
F4A C5 F5 9.2(16) . .
F6A C5 F5 103.3(10) . .
F5A C5 F5 107.8(8) . .
F4 C5 F5 98.7(8) . .
F4A C5 F6 111.3(12) . .
F6A C5 F6 8.7(11) . .
F5A C5 F6 98.9(7) . .
F4 C5 F6 107.8(7) . .
F5 C5 F6 111.8(8) . .
F4A C5 C4 108.4(10) . .
F6A C5 C4 113.0(8) . .
F5A C5 C4 112.3(5) . .
F4 C5 C4 113.3(6) . .
F5 C5 C4 115.9(8) . .
F6 C5 C4 108.9(6) . .
C4 O2 Cu1 124.44(18) . .
O4 Cu2 O5 179.21(7) . .
O4 Cu2 O3 87.95(9) . .
O5 Cu2 O3 91.33(8) . .
O4 Cu2 O6 92.89(9) . .
O5 Cu2 O6 87.83(8) . .
O3 Cu2 O6 178.86(7) . .
O4 Cu2 O11 85.14(8) . .
O5 Cu2 O11 95.09(8) . .
O3 Cu2 O11 81.88(8) . .
O6 Cu2 O11 97.44(8) . .
O4 Cu2 O9 92.72(8) . .
O5 Cu2 O9 87.09(8) . .
O3 Cu2 O9 100.30(7) . .
O6 Cu2 O9 80.42(7) . .
O11 Cu2 O9 176.90(6) . .
C7 O3 Cu2 123.0(2) . .
F9 C6 F8 106.7(4) . .
F9 C6 F7 107.0(4) . .
F8 C6 F7 106.8(4) . .
F9 C6 C7 111.1(3) . .
F8 C6 C7 114.6(4) . .
F7 C6 C7 110.2(4) . .
O3 C7 C8 128.1(3) . .
O3 C7 C6 113.4(3) . .
C8 C7 C6 118.4(3) . .
C7 C8 C9 122.9(3) . .
O4 C9 C8 128.0(3) . .
O4 C9 C10 113.4(3) . .
C8 C9 C10 118.5(3) . .
F11 C10 F10A 77.6(15) . .
F11 C10 F12 119.7(17) . .
F10A C10 F12 114.1(12) . .
F11 C10 F11A 107.1(17) . .
F10A C10 F11A 117.3(12) . .
F12 C10 F11A 13(3) . .
F11 C10 F12A 25(2) . .
F10A C10 F12A 102.1(12) . .
F12 C10 F12A 105.9(16) . .
F11A C10 F12A 92.8(17) . .
F11 C10 F10 107.4(15) . .
F10A C10 F10 30.8(8) . .
F12 C10 F10 92.2(13) . .
F11A C10 F10 100.5(13) . .
F12A C10 F10 131.0(12) . .
F11 C10 C9 115.1(11) . .
F10A C10 C9 116.1(7) . .
F12 C10 C9 110.8(12) . .
F11A C10 C9 116.8(11) . .
F12A C10 C9 106.6(11) . .
F10 C10 C9 108.6(7) . .
F10A F10 C10 57.8(15) . .
F12A F11 C10 95(4) . .
F12A F11 F10A 144(4) . .
C10 F11 F10A 50.3(9) . .
F11 F12A C10 61(3) . .
F10 F10A C10 91.4(17) . .
F10 F10A F11 141(2) . .
C10 F10A F11 52.2(10) . .
C9 O4 Cu2 127.5(2) . .
C12 O5 Cu2 127.2(2) . .
F13 C11 F14A 63.7(9) . .
F13 C11 F13A 121.6(10) . .
F14A C11 F13A 112.6(12) . .
F13 C11 F15 113.1(9) . .
F14A C11 F15 120.7(11) . .
F13A C11 F15 14.1(15) . .
F13 C11 F15A 40.5(6) . .
F14A C11 F15A 103.2(10) . .
F13A C11 F15A 99.4(10) . .
F15 C11 F15A 86.1(10) . .
F13 C11 F14 102.1(7) . .
F14A C11 F14 38.6(11) . .
F13A C11 F14 89.9(10) . .
F15 C11 F14 103.2(9) . .
F15A C11 F14 139.9(8) . .
F13 C11 C12 115.8(5) . .
F14A C11 C12 118.5(6) . .
F13A C11 C12 115.0(9) . .
F15 C11 C12 114.7(8) . .
F15A C11 C12 105.1(6) . .
F14 C11 C12 106.0(5) . .
F15A F13 C11 80.7(10) . .
F15A F13 F14A 134.2(14) . .
C11 F13 F14A 55.4(6) . .
F14A F14 C11 54.4(10) . .
F14 F14A C11 87.0(15) . .
F14 F14A F13 147.4(18) . .
C11 F14A F13 60.9(9) . .
F13 F15A C11 58.8(8) . .
O5 C12 C13 128.2(3) . .
O5 C12 C11 113.2(3) . .
C13 C12 C11 118.6(3) . .
C12 C13 C14 123.1(3) . .
O6 C14 C13 127.5(3) . .
O6 C14 C15 114.1(3) . .
C13 C14 C15 118.4(3) . .
F16 C15 F18 106.2(3) . .
F16 C15 F17 107.8(4) . .
F18 C15 F17 105.2(4) . .
F16 C15 C14 112.1(4) . .
F18 C15 C14 110.4(3) . .
F17 C15 C14 114.6(3) . .
C14 O6 Cu2 123.2(2) . .
O8 Cu3 O8 180.00(9) 3_665 .
O8 Cu3 O7 87.69(8) 3_665 .
O8 Cu3 O7 92.31(8) . .
O8 Cu3 O7 92.31(8) 3_665 3_665
O8 Cu3 O7 87.69(8) . 3_665
O7 Cu3 O7 180.0(2) . 3_665
O8 Cu3 N7 86.88(8) 3_665 .
O8 Cu3 N7 93.12(8) . .
O7 Cu3 N7 94.50(8) . .
O7 Cu3 N7 85.50(8) 3_665 .
O8 Cu3 N7 93.12(8) 3_665 3_665
O8 Cu3 N7 86.88(8) . 3_665
O7 Cu3 N7 85.50(8) . 3_665
O7 Cu3 N7 94.50(8) 3_665 3_665
N7 Cu3 N7 180.00(9) . 3_665
C17 O7 Cu3 123.42(19) . .
F20A C16 F19 128.8(8) . .
F20A C16 F21 64.2(7) . .
F19 C16 F21 108.4(10) . .
F20A C16 F19A 111.4(9) . .
F19 C16 F19A 31.3(10) . .
F21 C16 F19A 128.8(9) . .
F20A C16 F20 40.2(6) . .
F19 C16 F20 108.1(9) . .
F21 C16 F20 103.0(8) . .
F19A C16 F20 79.6(9) . .
F20A C16 F21A 106.5(8) . .
F19 C16 F21A 72.4(9) . .
F21 C16 F21A 44.2(6) . .
F19A C16 F21A 102.3(9) . .
F20 C16 F21A 139.2(7) . .
F20A C16 C17 113.7(6) . .
F19 C16 C17 115.2(8) . .
F21 C16 C17 112.7(5) . .
F19A C16 C17 114.5(8) . .
F20 C16 C17 108.7(6) . .
F21A C16 C17 107.2(6) . .
F19A F19 C16 78(2) . .
F19A F19 F21A 131(3) . .
C16 F19 F21A 56.1(7) . .
F20A F20 C16 62.1(10) . .
F20A F20 F19A 102.5(15) . .
C16 F20 F19A 48.5(7) . .
F21A F21 F20A 121.5(16) . .
F21A F21 C16 69.0(11) . .
F20A F21 C16 55.2(6) . .
F19 F19A C16 71(2) . .
F19 F19A F20 118(3) . .
C16 F19A F20 51.9(7) . .
F20 F20A C16 77.7(13) . .
F20 F20A F21 135.6(17) . .
C16 F20A F21 60.6(6) . .
F21 F21A C16 66.8(10) . .
F21 F21A F19 109.4(15) . .
C16 F21A F19 51.6(7) . .
O7 C17 C18 127.8(3) . .
O7 C17 C16 114.6(3) . .
C18 C17 C16 117.6(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 F22 86.8(9) . .
F23A C20 F22A 119.4(10) . .
F22 C20 F22A 108.2(9) . .
F23A C20 F24A 111.8(11) . .
F22 C20 F24A 26.5(10) . .
F22A C20 F24A 87.8(10) . .
F23A C20 F24 105.1(10) . .
F22 C20 F24 122.1(8) . .
F22A C20 F24 18.8(10) . .
F24A C20 F24 105.2(9) . .
F23A C20 F23 15.8(11) . .
F22 C20 F23 101.7(7) . .
F22A C20 F23 109.1(8) . .
F24A C20 F23 125.5(9) . .
F24 C20 F23 92.6(8) . .
F23A C20 C19 112.1(7) . .
F22 C20 C19 112.9(6) . .
F22A C20 C19 114.2(7) . .
F24A C20 C19 108.6(6) . .
F24 C20 C19 113.9(7) . .
F23 C20 C19 110.0(5) . .
F24A F22 C20 78.2(19) . .
F24A F22 F23A 121(2) . .
C20 F22 F23A 45.0(6) . .
C20 F23A F22 48.2(7) . .
F22 F24A C20 75(2) . .
C19 O8 Cu3 123.27(18) . .
N1 O9 Cu2 126.56(17) . .
O9 N1 C27 124.6(2) . .
O9 N1 C21 121.9(2) . .
C27 N1 C21 112.2(2) . .
N1 C21 C23 106.0(3) . .
N1 C21 C22 109.9(3) . .
C23 C21 C22 111.4(3) . .
N1 C21 C24 99.8(2) . .
C23 C21 C24 113.8(3) . .
C22 C21 C24 114.9(3) . .
N2 C24 C25 110.7(3) . .
N2 C24 C26 105.3(3) . .
C25 C24 C26 110.8(3) . .
N2 C24 C21 99.5(2) . .
C25 C24 C21 115.4(3) . .
C26 C24 C21 114.0(3) . .
O10 N2 C27 125.3(3) . .
O10 N2 C24 122.5(2) . .
C27 N2 C24 111.6(2) . .
N1 C27 N2 107.8(3) . .
N1 C27 C28 126.4(3) . .
N2 C27 C28 125.8(3) . .
C33 C28 C29 103.6(3) . .
C33 C28 C27 127.2(3) . .
C29 C28 C27 129.1(3) . .
N3 C29 C28 112.4(3) . .
C29 N3 N4 104.5(2) . .
C29 N3 Cu1 119.4(2) . .
N4 N3 Cu1 136.12(17) . .
C33 N4 N3 111.5(2) . .
C33 N4 C30 126.7(3) . .
N3 N4 C30 121.5(2) . .
N4 C30 C31 116.1(3) . .
C32 C31 C30 111.6(4) . .
N4 C33 C28 108.0(3) . .
N5 O11 Cu2 124.31(17) . .
O11 N5 C40 124.6(2) . .
O11 N5 C34 122.3(2) . .
C40 N5 C34 111.7(2) . .
N5 C34 C36 110.1(3) . .
N5 C34 C35 105.5(3) . .
C36 C34 C35 110.6(3) . .
N5 C34 C37 99.9(2) . .
C36 C34 C37 115.4(3) . .
C35 C34 C37 114.2(3) . .
N6 C37 C38 105.3(3) . .
N6 C37 C39 110.1(3) . .
C38 C37 C39 110.7(3) . .
N6 C37 C34 100.0(2) . .
C38 C37 C34 114.4(3) . .
C39 C37 C34 115.2(3) . .
O12 N6 C40 124.8(3) . .
O12 N6 C37 123.4(2) . .
C40 N6 C37 111.3(3) . .
N5 C40 N6 108.0(3) . .
N5 C40 C41 126.2(3) . .
N6 C40 C41 125.8(3) . .
C46 C41 C42 104.1(3) . .
C46 C41 C40 126.7(3) . .
C42 C41 C40 129.2(3) . .
N7 C42 C41 111.6(3) . .
C42 N7 N8 104.8(2) . .
C42 N7 Cu3 123.0(2) . .
N8 N7 Cu3 132.07(17) . .
C46 N8 N7 111.9(2) . .
C46 N8 C43 126.1(3) . .
N7 N8 C43 122.0(2) . .
C44 C43 N8 112.5(3) . .
C43 C44 C45 111.0(5) . .
N8 C46 C41 107.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9521(18) .
Cu1 O1 1.9521(18) 3
Cu1 O2 1.9676(18) 3
Cu1 O2 1.9677(18) .
Cu1 N3 2.464(2) .
Cu1 N3 2.464(2) 3
O1 C2 1.256(3) .
C1 F2A 1.293(14) .
C1 F3A 1.275(16) .
C1 F1 1.309(15) .
C1 F3 1.291(17) .
C1 F2 1.263(10) .
C1 F1A 1.323(11) .
C1 C2 1.537(4) .
F2 F2A 1.79(2) .
C2 C3 1.364(4) .
C3 C4 1.390(4) .
C4 O2 1.247(3) .
C4 C5 1.523(4) .
C5 F4A 1.171(19) .
C5 F6A 1.184(16) .
C5 F5A 1.302(9) .
C5 F4 1.320(10) .
C5 F5 1.383(16) .
C5 F6 1.411(14) .
Cu2 O4 1.959(2) .
Cu2 O5 1.967(2) .
Cu2 O3 2.122(2) .
Cu2 O6 2.122(2) .
Cu2 O11 2.151(2) .
Cu2 O9 2.152(2) .
O3 C7 1.247(4) .
C6 F9 1.315(5) .
C6 F8 1.309(5) .
C6 F7 1.329(5) .
C6 C7 1.519(5) .
C7 C8 1.374(5) .
C8 C9 1.384(5) .
C9 O4 1.250(4) .
C9 C10 1.514(5) .
C10 F11 1.222(16) .
C10 F10A 1.189(10) .
C10 F12 1.29(2) .
C10 F11A 1.32(2) .
C10 F12A 1.397(18) .
C10 F10 1.405(14) .
F10 F10A 0.720(19) .
F11 F12A 0.59(5) .
F11 F10A 1.51(3) .
O5 C12 1.252(3) .
C11 F13 1.227(9) .
C11 F14A 1.156(11) .
C11 F13A 1.256(15) .
C11 F15 1.309(14) .
C11 F15A 1.416(11) .
C11 F14 1.420(10) .
C11 C12 1.517(5) .
F13 F15A 0.932(13) .
F13 F14A 1.258(18) .
F14 F14A 0.89(2) .
C12 C13 1.379(5) .
C13 C14 1.382(5) .
C14 O6 1.244(4) .
C14 C15 1.515(5) .
C15 F16 1.302(5) .
C15 F18 1.323(4) .
C15 F17 1.306(5) .
Cu3 O8 1.9637(18) 3_665
Cu3 O8 1.9637(18) .
Cu3 O7 1.9764(19) .
Cu3 O7 1.9764(19) 3_665
Cu3 N7 2.405(2) .
Cu3 N7 2.405(2) 3_665
O7 C17 1.250(3) .
C16 F20A 1.221(10) .
C16 F19 1.243(13) .
C16 F21 1.297(11) .
C16 F19A 1.286(15) .
C16 F20 1.350(11) .
C16 F21A 1.316(11) .
C16 C17 1.525(5) .
F19 F19A 0.68(2) .
F19 F21A 1.51(2) .
F20 F20A 0.891(13) .
F20 F19A 1.687(19) .
F21 F21A 0.984(11) .
F21 F20A 1.339(15) .
C17 C18 1.380(4) .
C18 C19 1.386(4) .
C19 O8 1.251(3) .
C19 C20 1.525(4) .
C20 F23A 1.215(13) .
C20 F22 1.281(11) .
C20 F22A 1.269(11) .
C20 F24A 1.297(13) .
C20 F24 1.294(11) .
C20 F23 1.375(10) .
F22 F24A 0.59(2) .
F22 F23A 1.72(2) .
O9 N1 1.299(3) .
N1 C27 1.334(4) .
N1 C21 1.497(4) .
C21 C23 1.510(5) .
C21 C22 1.525(5) .
C21 C24 1.547(4) .
C24 N2 1.503(4) .
C24 C25 1.509(5) .
C24 C26 1.520(5) .
N2 O10 1.273(3) .
N2 C27 1.348(4) .
C27 C28 1.432(4) .
C28 C33 1.370(4) .
C28 C29 1.406(4) .
C29 N3 1.306(4) .
N3 N4 1.367(3) .
N4 C33 1.330(4) .
N4 C30 1.467(4) .
C30 C31 1.484(5) .
C31 C32 1.491(6) .
O11 N5 1.296(3) .
N5 C40 1.330(4) .
N5 C34 1.499(4) .
C34 C36 1.523(5) .
C34 C35 1.522(5) .
C34 C37 1.535(4) .
C37 N6 1.493(4) .
C37 C38 1.513(5) .
C37 C39 1.520(5) .
N6 O12 1.275(3) .
N6 C40 1.356(4) .
C40 C41 1.432(4) .
C41 C46 1.379(4) .
C41 C42 1.404(4) .
C42 N7 1.318(4) .
N7 N8 1.364(3) .
N8 C46 1.324(4) .
N8 C43 1.465(4) .
C43 C44 1.486(6) .
C44 C45 1.538(6) .
