#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:58:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179164 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/25/4312546.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_4312546
loop_
_publ_author_name
'David S. Laitar'
'Casey J. N. Mathison'
'William M. Davis'
'Joseph P. Sadighi'
_publ_section_title
;
 Copper(I) Complexes of a Heavily Fluorinated β-Diketiminate Ligand:
 Synthesis, Electronic Properties, and Intramolecular Aerobic
 Hydroxylation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7354
_journal_page_last               7356
_journal_paper_doi               10.1021/ic035056j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C48 H14 Cu2 F42 N4 O2'
_chemical_formula_weight         1603.71
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.907(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.102(7)
_cell_length_b                   21.704(10)
_cell_length_c                   18.354(8)
_cell_measurement_temperature    183(2)
_cell_volume                     5534(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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22451
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00017(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0646P)²+6.3414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                6444
_reflns_number_total             7963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035056jsi20030907_041632_2.cif
_cod_data_source_block           02025t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312546
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17422(3) 0.04514(2) 0.82914(2) 0.02998(15) Uani 1 1 d . . .
Cu2 Cu 0.12502(3) 0.10665(2) 0.68521(2) 0.03140(15) Uani 1 1 d . . .
F1 F 0.47843(17) -0.06330(12) 0.96155(14) 0.0578(7) Uani 1 1 d . . .
F2 F 0.43766(16) -0.08606(11) 0.84759(13) 0.0469(6) Uani 1 1 d . . .
F3 F 0.37643(18) -0.13574(11) 0.93055(13) 0.0513(6) Uani 1 1 d . . .
F4 F 0.32050(19) 0.02932(12) 1.10931(12) 0.0584(7) Uani 1 1 d . . .
F5 F 0.18124(19) 0.06996(13) 1.08543(12) 0.0576(7) Uani 1 1 d . . .
F6 F 0.3060(2) 0.12238(12) 1.07084(14) 0.0642(7) Uani 1 1 d . . .
F7 F 0.0142(2) -0.01732(17) 0.60552(16) 0.0881(11) Uani 1 1 d . . .
F8 F 0.1315(2) 0.00342(16) 0.55681(17) 0.0905(11) Uani 1 1 d . . .
F9 F 0.0608(2) -0.08230(13) 0.53598(16) 0.0854(11) Uani 1 1 d . . .
F10 F 0.2121(2) -0.25771(12) 0.65612(17) 0.0728(9) Uani 1 1 d . . .
F11 F 0.3570(2) -0.23100(14) 0.6927(2) 0.0892(10) Uani 1 1 d . . .
F12 F 0.2702(3) -0.25453(12) 0.77093(17) 0.0876(11) Uani 1 1 d . . .
F13 F -0.1587(14) 0.0596(7) 0.952(2) 0.149(13) Uani 0.50 1 d P . .
F14 F -0.1991(9) 0.1428(12) 0.9797(10) 0.111(6) Uani 0.50 1 d P . .
F15 F -0.1940(12) 0.123(2) 0.8697(11) 0.216(15) Uani 0.50 1 d P . .
F16 F 0.0334(2) 0.31860(12) 0.9834(2) 0.0812(10) Uani 1 1 d . . .
F17 F 0.1131(5) 0.27914(18) 1.0768(3) 0.156(2) Uani 1 1 d . . .
F18 F 0.1775(2) 0.29781(15) 0.9828(3) 0.134(2) Uani 1 1 d . . .
F19 F 0.28563(18) 0.20846(14) 0.47967(15) 0.0681(8) Uani 1 1 d . . .
F20 F 0.3189(2) 0.11356(15) 0.49489(17) 0.0760(9) Uani 1 1 d . . .
F21 F 0.37971(18) 0.17917(15) 0.57694(16) 0.0710(8) Uani 1 1 d . . .
F22 F -0.03893(19) 0.28374(11) 0.56978(16) 0.0615(7) Uani 1 1 d . . .
F23 F -0.01224(19) 0.25140(15) 0.46535(15) 0.0752(9) Uani 1 1 d . . .
F24 F -0.11686(16) 0.20676(11) 0.51767(13) 0.0490(6) Uani 1 1 d . . .
F25 F 0.472(3) -0.0418(9) 0.5614(13) 0.161(9) Uani 0.50 1 d P . .
F26 F 0.5469(16) -0.0651(14) 0.656(2) 0.197(15) Uani 0.50 1 d P . .
F27 F 0.4115(19) -0.0972(9) 0.634(2) 0.175(15) Uani 0.50 1 d P . .
F28 F 0.5241(4) 0.05628(19) 0.8791(2) 0.1329(18) Uani 1 1 d . . .
F29 F 0.5654(4) 0.1326(4) 0.8292(3) 0.200(3) Uani 1 1 d . . .
F30 F 0.4412(4) 0.1336(3) 0.8692(3) 0.172(3) Uani 1 1 d . . .
F31 F -0.2697(4) 0.0364(3) 0.6053(4) 0.173(3) Uani 1 1 d . . .
F32 F -0.3700(2) 0.0951(2) 0.6413(4) 0.166(3) Uani 1 1 d . . .
F33 F -0.2836(3) 0.0388(2) 0.7165(3) 0.1246(16) Uani 1 1 d . . .
F34 F -0.185(3) 0.3248(9) 0.7308(7) 0.190(14) Uani 0.50 1 d P . .
F35 F -0.2480(15) 0.2640(12) 0.8088(16) 0.176(10) Uani 0.50 1 d P . .
F36 F -0.1022(12) 0.2885(6) 0.8261(7) 0.100(4) Uani 0.50 1 d P . .
F37 F 0.9126(4) 0.9857(2) 0.7648(4) 0.172(2) Uani 1 1 d . . .
F38 F 0.8473(3) 0.9089(4) 0.6462(3) 0.188(3) Uani 1 1 d . . .
F39 F 0.9114(4) 0.7930(3) 0.6467(3) 0.176(3) Uani 1 1 d . . .
F40 F 0.9621(4) 0.2484(2) 0.2372(3) 0.154(2) Uani 1 1 d . . .
F41 F 0.8991(3) 0.17440(19) 0.1228(2) 0.1052(12) Uani 1 1 d . . .
F42 F 0.9629(3) 0.05805(18) 0.1211(3) 0.1103(13) Uani 1 1 d . . .
F132 F -0.1694(15) 0.0786(14) 0.9805(10) 0.140(12) Uani 0.50 1 d P . .
F142 F -0.2123(8) 0.1623(6) 0.928(2) 0.151(9) Uani 0.50 1 d P . .
F152 F -0.1758(9) 0.0888(8) 0.8734(9) 0.093(6) Uani 0.50 1 d P . .
F252 F 0.5470(13) -0.0504(9) 0.6243(18) 0.141(12) Uani 0.50 1 d P . .
F262 F 0.451(2) -0.0986(5) 0.6659(12) 0.129(9) Uani 0.50 1 d P . .
F272 F 0.4083(18) -0.0621(11) 0.5613(12) 0.145(9) Uani 0.50 1 d P . .
F342 F -0.2438(12) 0.3116(10) 0.7361(13) 0.154(10) Uani 0.50 1 d P . .
F352 F -0.197(4) 0.2717(16) 0.8249(12) 0.28(2) Uani 0.50 1 d P . .
F362 F -0.1078(16) 0.3176(16) 0.774(2) 0.252(16) Uani 0.50 1 d P . .
O1 O 0.15472(18) 0.02071(11) 0.72627(13) 0.0341(6) Uani 1 1 d . . .
O2 O 0.0987(2) 0.11221(12) 0.78371(14) 0.0390(7) Uani 1 1 d D . .
N1 N 0.2559(2) -0.02696(14) 0.84358(16) 0.0294(7) Uani 1 1 d . . .
N2 N 0.1868(2) 0.06803(14) 0.93138(16) 0.0322(7) Uani 1 1 d . . .
N3 N 0.2246(2) 0.11881(14) 0.62800(17) 0.0320(7) Uani 1 1 d . . .
N4 N 0.0308(2) 0.15937(13) 0.62879(16) 0.0300(7) Uani 1 1 d . . .
C1 C 0.4037(3) -0.07994(19) 0.9106(2) 0.0403(10) Uani 1 1 d . . .
C2 C 0.3217(3) -0.03360(17) 0.9049(2) 0.0317(8) Uani 1 1 d . . .
C3 C 0.3213(3) 0.00014(17) 0.9690(2) 0.0336(9) Uani 1 1 d . . .
H3 H 0.3715 -0.0079 1.0078 0.040 Uiso 1 1 calc R . .
C4 C 0.2550(3) 0.04458(17) 0.9823(2) 0.0339(9) Uani 1 1 d . . .
C5 C 0.2654(3) 0.0664(2) 1.0626(2) 0.0446(10) Uani 1 1 d . . .
C6 C 0.2398(2) -0.06549(17) 0.7803(2) 0.0299(8) Uani 1 1 d . . .
C7 C 0.1843(2) -0.03637(16) 0.7178(2) 0.0291(8) Uani 1 1 d . . .
C8 C 0.1570(3) -0.07009(17) 0.6526(2) 0.0331(9) Uani 1 1 d . . .
C9 C 0.1858(3) -0.13086(18) 0.6487(2) 0.0380(9) Uani 1 1 d . . .
H9 H 0.1706 -0.1525 0.6045 0.046 Uiso 1 1 calc R . .
C10 C 0.2371(3) -0.15932(17) 0.7104(2) 0.0369(9) Uani 1 1 d . . .
C11 C 0.2617(3) -0.12726(18) 0.7760(2) 0.0373(9) Uani 1 1 d . . .
H11 H 0.2935 -0.1475 0.8179 0.045 Uiso 1 1 calc R . .
C12 C 0.1179(3) 0.11215(17) 0.9477(2) 0.0314(8) Uani 1 1 d . . .
C13 C 0.0220(3) 0.09467(18) 0.9368(2) 0.0357(9) Uani 1 1 d . . .
H13 H 0.0046 0.0545 0.9228 0.043 Uiso 1 1 calc R . .
C14 C -0.0479(3) 0.1370(2) 0.9469(2) 0.0409(10) Uani 1 1 d . . .
C15 C -0.0234(3) 0.19687(19) 0.9672(2) 0.0435(10) Uani 1 1 d . . .
H15 H -0.0706 0.2252 0.9740 0.052 Uiso 1 1 calc R . .
C16 C 0.0726(3) 0.21401(18) 0.9774(2) 0.0410(10) Uani 1 1 d . . .
C17 C 0.1430(3) 0.17250(18) 0.9660(2) 0.0369(9) Uani 1 1 d . . .
H17 H 0.2068 0.1851 0.9706 0.044 Uiso 1 1 calc R . .
C18 C 0.3001(3) 0.1639(2) 0.5299(3) 0.0487(11) Uani 1 1 d . . .
C19 C 0.2149(3) 0.15533(18) 0.5694(2) 0.0350(9) Uani 1 1 d . . .
C20 C 0.1320(3) 0.18836(18) 0.5416(2) 0.0369(9) Uani 1 1 d . . .
H20 H 0.1337 0.2116 0.4993 0.044 Uiso 1 1 calc R . .
C21 C 0.0475(3) 0.19034(17) 0.5702(2) 0.0331(9) Uani 1 1 d . . .
C22 C -0.0305(3) 0.2333(2) 0.5301(2) 0.0425(10) Uani 1 1 d . . .
C23 C 0.3123(2) 0.08786(17) 0.6590(2) 0.0318(8) Uani 1 1 d . . .
C24 C 0.3451(3) 0.03636(19) 0.6269(2) 0.0407(10) Uani 1 1 d . . .
H24 H 0.3125 0.0221 0.5816 0.049 Uiso 1 1 calc R . .
C25 C 0.4263(3) 0.00613(19) 0.6620(3) 0.0451(10) Uani 1 1 d . . .
C26 C 0.4745(3) 0.02644(19) 0.7296(3) 0.0456(11) Uani 1 1 d . . .
H26 H 0.5292 0.0059 0.7531 0.055 Uiso 1 1 calc R . .
C27 C 0.4408(3) 0.07744(19) 0.7621(2) 0.0418(10) Uani 1 1 d . . .
C28 C 0.3600(3) 0.10811(18) 0.7267(2) 0.0356(9) Uani 1 1 d . . .
H28 H 0.3377 0.1426 0.7487 0.043 Uiso 1 1 calc R . .
C29 C -0.0570(3) 0.16579(18) 0.6576(2) 0.0334(9) Uani 1 1 d . . .
C30 C -0.1237(3) 0.1187(2) 0.6457(2) 0.0422(10) Uani 1 1 d . . .
H30 H -0.1116 0.0838 0.6193 0.051 Uiso 1 1 calc R . .
C31 C -0.2086(3) 0.1238(3) 0.6733(3) 0.0590(13) Uani 1 1 d . . .
C32 C -0.2255(3) 0.1742(3) 0.7126(3) 0.0706(17) Uani 1 1 d . . .
H32 H -0.2832 0.1774 0.7304 0.085 Uiso 1 1 calc R . .
C33 C -0.1581(4) 0.2207(3) 0.7266(3) 0.0653(15) Uani 1 1 d . . .
C34 C -0.0722(3) 0.2165(2) 0.6990(2) 0.0456(10) Uani 1 1 d . . .
H34 H -0.0260 0.2474 0.7083 0.055 Uiso 1 1 calc R . .
C35 C 0.0933(3) -0.04236(19) 0.5872(2) 0.0406(10) Uani 1 1 d . . .
C36 C 0.2675(3) -0.2251(2) 0.7074(3) 0.0517(12) Uani 1 1 d . . .
C37 C -0.1516(3) 0.1166(2) 0.9344(3) 0.0588(13) Uani 1 1 d . . .
C38 C 0.1000(4) 0.2774(2) 1.0041(3) 0.0622(14) Uani 1 1 d . . .
C39 C 0.4607(4) -0.0508(3) 0.6269(4) 0.0703(16) Uani 1 1 d . . .
C40 C 0.4919(4) 0.0995(2) 0.8346(3) 0.0622(14) Uani 1 1 d . . .
C41 C -0.2834(4) 0.0743(4) 0.6587(5) 0.088(2) Uani 1 1 d . . .
C42 C -0.1763(7) 0.2772(5) 0.7689(5) 0.103(3) Uani 1 1 d . . .
C94 C 0.9415(5) 0.9274(4) 0.7614(6) 0.099(2) Uani 1 1 d . . .
C95 C 0.9098(5) 0.8874(5) 0.7021(4) 0.100(3) Uani 1 1 d . . .
C96 C 0.9439(5) 0.8298(5) 0.7051(4) 0.097(2) Uani 1 1 d . . .
C97 C 0.9944(5) 0.1903(3) 0.2374(4) 0.0876(19) Uani 1 1 d . . .
C98 C 0.9633(4) 0.1531(3) 0.1798(3) 0.0712(15) Uani 1 1 d . . .
C99 C 0.9955(4) 0.0945(3) 0.1796(4) 0.0710(15) Uani 1 1 d . . .
H99 H 0.090(3) 0.1502(13) 0.805(2) 0.059(14) Uiso 1 1 d 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
_geom_angle_publ_flag
O2 Cu1 N2 100.40(12) . . ?
O2 Cu1 N1 162.05(12) . . ?
N2 Cu1 N1 97.05(12) . . ?
O2 Cu1 O1 78.92(11) . . ?
N2 Cu1 O1 177.00(12) . . ?
N1 Cu1 O1 83.87(11) . . ?
N3 Cu2 O2 142.36(13) . . ?
N3 Cu2 N4 97.31(13) . . ?
O2 Cu2 N4 104.13(12) . . ?
N3 Cu2 O1 101.95(12) . . ?
O2 Cu2 O1 76.57(10) . . ?
N4 Cu2 O1 146.04(12) . . ?
F132 F13 C37 70(2) . . ?
F132 F13 F152 116(3) . . ?
C37 F13 F152 52.0(10) . . ?
F142 F14 C37 67.4(12) . . ?
F142 F14 F132 114.2(17) . . ?
C37 F14 F132 53.3(8) . . ?
F152 F15 C37 73.6(16) . . ?
F152 F15 F142 127(2) . . ?
C37 F15 F142 57.9(10) . . ?
F272 F25 C39 70.5(16) . . ?
F272 F25 F252 118(2) . . ?
C39 F25 F252 53.7(11) . . ?
F252 F26 C39 70(3) . . ?
F252 F26 F262 117(3) . . ?
C39 F26 F262 52.1(10) . . ?
F262 F27 C39 76.2(19) . . ?
F262 F27 F272 128(3) . . ?
C39 F27 F272 55.8(10) . . ?
F342 F34 F362 128(3) . . ?
F342 F34 C42 71.0(19) . . ?
F362 F34 C42 63.1(17) . . ?
F352 F35 C42 55(2) . . ?
F352 F35 F342 91(4) . . ?
C42 F35 F342 47.7(10) . . ?
F362 F36 C42 61.3(13) . . ?
F362 F36 F352 102(2) . . ?
C42 F36 F352 48.1(10) . . ?
F13 F132 C37 78(2) . . ?
F13 F132 F14 131(3) . . ?
C37 F132 F14 56.4(10) . . ?
F14 F142 C37 65.8(12) . . ?
F14 F142 F15 114.7(19) . . ?
C37 F142 F15 53.9(9) . . ?
F15 F152 C37 70.0(18) . . ?
F15 F152 F13 118(2) . . ?
C37 F152 F13 53.2(9) . . ?
F26 F252 C39 79(2) . . ?
F26 F252 F25 131(3) . . ?
C39 F252 F25 55.8(10) . . ?
F27 F262 C39 70(2) . . ?
F27 F262 F26 116(3) . . ?
C39 F262 F26 52.0(10) . . ?
F25 F272 C39 63.6(15) . . ?
F25 F272 F27 109(2) . . ?
C39 F272 F27 50.9(9) . . ?
F34 F342 C42 67.0(15) . . ?
F34 F342 F35 116(2) . . ?
C42 F342 F35 52.9(12) . . ?
F35 F352 C42 93(3) . . ?
F35 F352 F36 158(4) . . ?
C42 F352 F36 65(2) . . ?
F36 F362 F34 122(4) . . ?
F36 F362 C42 68(3) . . ?
F34 F362 C42 58.7(16) . . ?
C7 O1 Cu1 112.1(2) . . ?
C7 O1 Cu2 149.9(2) . . ?
Cu1 O1 Cu2 95.51(11) . . ?
Cu1 O2 Cu2 100.41(12) . . ?
C2 N1 C6 128.0(3) . . ?
C2 N1 Cu1 120.9(2) . . ?
C6 N1 Cu1 110.9(2) . . ?
C4 N2 C12 123.2(3) . . ?
C4 N2 Cu1 121.7(3) . . ?
C12 N2 Cu1 115.2(2) . . ?
C19 N3 C23 124.3(3) . . ?
C19 N3 Cu2 123.1(3) . . ?
C23 N3 Cu2 112.4(2) . . ?
C21 N4 C29 122.4(3) . . ?
C21 N4 Cu2 122.6(2) . . ?
C29 N4 Cu2 114.9(2) . . ?
F1 C1 F2 106.0(3) . . ?
F1 C1 F3 106.4(3) . . ?
F2 C1 F3 108.0(3) . . ?
F1 C1 C2 111.7(3) . . ?
F2 C1 C2 112.8(3) . . ?
F3 C1 C2 111.5(3) . . ?
N1 C2 C3 123.6(3) . . ?
N1 C2 C1 122.6(3) . . ?
C3 C2 C1 113.8(3) . . ?
C2 C3 C4 127.9(3) . . ?
N2 C4 C3 124.8(3) . . ?
N2 C4 C5 119.9(3) . . ?
C3 C4 C5 115.3(3) . . ?
F4 C5 F5 106.8(3) . . ?
F4 C5 F6 106.6(3) . . ?
F5 C5 F6 107.4(3) . . ?
F4 C5 C4 112.5(3) . . ?
F5 C5 C4 112.3(3) . . ?
F6 C5 C4 110.9(3) . . ?
C11 C6 N1 127.8(3) . . ?
C11 C6 C7 118.9(3) . . ?
N1 C6 C7 112.8(3) . . ?
O1 C7 C8 123.0(3) . . ?
O1 C7 C6 117.5(3) . . ?
C8 C7 C6 119.3(3) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 C35 118.9(3) . . ?
C7 C8 C35 121.0(3) . . ?
C10 C9 C8 120.1(4) . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 C36 120.7(4) . . ?
C11 C10 C36 118.8(4) . . ?
C6 C11 C10 120.8(4) . . ?
C17 C12 C13 119.8(3) . . ?
C17 C12 N2 122.0(3) . . ?
C13 C12 N2 117.9(3) . . ?
C14 C13 C12 119.9(4) . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 C37 120.6(4) . . ?
C13 C14 C37 118.6(4) . . ?
C14 C15 C16 118.8(4) . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 C38 119.9(4) . . ?
C15 C16 C38 119.0(4) . . ?
C12 C17 C16 119.5(4) . . ?
F20 C18 F19 106.6(4) . . ?
F20 C18 F21 107.7(4) . . ?
F19 C18 F21 106.3(4) . . ?
F20 C18 C19 111.9(4) . . ?
F19 C18 C19 112.4(4) . . ?
F21 C18 C19 111.6(4) . . ?
N3 C19 C20 124.7(3) . . ?
N3 C19 C18 118.8(3) . . ?
C20 C19 C18 116.5(3) . . ?
C21 C20 C19 127.0(4) . . ?
N4 C21 C20 125.3(3) . . ?
N4 C21 C22 119.1(3) . . ?
C20 C21 C22 115.6(3) . . ?
F23 C22 F24 106.8(3) . . ?
F23 C22 F22 107.3(4) . . ?
F24 C22 F22 106.5(3) . . ?
F23 C22 C21 112.3(3) . . ?
F24 C22 C21 112.3(3) . . ?
F22 C22 C21 111.3(3) . . ?
C28 C23 C24 119.7(4) . . ?
C28 C23 N3 117.5(3) . . ?
C24 C23 N3 122.5(3) . . ?
C25 C24 C23 119.8(4) . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 C39 119.4(4) . . ?
C26 C25 C39 120.0(4) . . ?
C27 C26 C25 119.5(4) . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 C40 119.9(4) . . ?
C28 C27 C40 120.1(4) . . ?
C23 C28 C27 120.3(4) . . ?
C34 C29 C30 120.8(4) . . ?
C34 C29 N4 120.5(4) . . ?
C30 C29 N4 118.6(4) . . ?
C29 C30 C31 119.6(4) . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 C41 119.5(5) . . ?
C30 C31 C41 120.4(6) . . ?
C31 C32 C33 120.8(4) . . ?
C32 C33 C34 119.8(5) . . ?
C32 C33 C42 121.5(6) . . ?
C34 C33 C42 118.6(6) . . ?
C29 C34 C33 118.7(5) . . ?
F8 C35 F9 108.6(4) . . ?
F8 C35 F7 102.9(4) . . ?
F9 C35 F7 104.3(4) . . ?
F8 C35 C8 114.6(3) . . ?
F9 C35 C8 113.6(3) . . ?
F7 C35 C8 112.0(3) . . ?
F10 C36 F12 107.0(4) . . ?
F10 C36 F11 105.5(4) . . ?
F12 C36 F11 104.2(4) . . ?
F10 C36 C10 113.6(4) . . ?
F12 C36 C10 113.2(4) . . ?
F11 C36 C10 112.6(4) . . ?
F132 C37 F15 127.3(14) . . ?
F132 C37 F152 103.3(12) . . ?
F15 C37 F152 36.4(18) . . ?
F132 C37 F14 70.3(12) . . ?
F15 C37 F14 110.6(14) . . ?
F152 C37 F14 133.8(9) . . ?
F132 C37 F13 32.5(13) . . ?
F15 C37 F13 107.3(16) . . ?
F152 C37 F13 74.8(14) . . ?
F14 C37 F13 101.2(12) . . ?
F132 C37 F142 111.3(13) . . ?
F15 C37 F142 68.2(13) . . ?
F152 C37 F142 102.2(13) . . ?
F14 C37 F142 46.8(10) . . ?
F13 C37 F142 132.7(11) . . ?
F132 C37 C14 113.3(10) . . ?
F15 C37 C14 114.1(8) . . ?
F152 C37 C14 112.4(7) . . ?
F14 C37 C14 111.8(7) . . ?
F13 C37 C14 111.0(10) . . ?
F142 C37 C14 113.3(7) . . ?
F18 C38 F16 106.3(4) . . ?
F18 C38 F17 108.5(5) . . ?
F16 C38 F17 104.2(5) . . ?
F18 C38 C16 113.6(4) . . ?
F16 C38 C16 113.8(4) . . ?
F17 C38 C16 110.0(4) . . ?
F252 C39 F27 125.8(13) . . ?
F252 C39 F25 70.6(14) . . ?
F27 C39 F25 113.4(16) . . ?
F252 C39 F26 30.8(19) . . ?
F27 C39 F26 105.4(16) . . ?
F25 C39 F26 99.7(16) . . ?
F252 C39 F262 103.5(14) . . ?
F27 C39 F262 33.6(17) . . ?
F25 C39 F262 134.9(13) . . ?
F26 C39 F262 76.0(16) . . ?
F252 C39 F272 111.7(15) . . ?
F27 C39 F272 73.3(14) . . ?
F25 C39 F272 45.9(12) . . ?
F26 C39 F272 132.8(13) . . ?
F262 C39 F272 105.0(14) . . ?
F252 C39 C25 113.9(9) . . ?
F27 C39 C25 113.0(8) . . ?
F25 C39 C25 112.7(9) . . ?
F26 C39 C25 111.7(11) . . ?
F262 C39 C25 110.4(9) . . ?
F272 C39 C25 111.7(7) . . ?
F30 C40 F28 106.0(5) . . ?
F30 C40 F29 104.2(6) . . ?
F28 C40 F29 105.0(5) . . ?
F30 C40 C27 114.2(4) . . ?
F28 C40 C27 113.7(5) . . ?
F29 C40 C27 112.8(5) . . ?
F32 C41 F33 105.8(5) . . ?
F32 C41 F31 106.8(7) . . ?
F33 C41 F31 104.8(7) . . ?
F32 C41 C31 113.6(6) . . ?
F33 C41 C31 112.1(6) . . ?
F31 C41 C31 113.1(5) . . ?
F352 C42 F34 126.1(18) . . ?
F352 C42 F342 102(2) . . ?
F34 C42 F342 42.0(18) . . ?
F352 C42 F362 109(2) . . ?
F34 C42 F362 58.2(17) . . ?
F342 C42 F362 97(2) . . ?
F352 C42 F36 67(3) . . ?
F34 C42 F36 106(2) . . ?
F342 C42 F36 131.7(13) . . ?
F362 C42 F36 51(2) . . ?
F352 C42 F35 33(3) . . ?
F34 C42 F35 117.7(18) . . ?
F342 C42 F35 79.4(14) . . ?
F362 C42 F35 135.5(15) . . ?
F36 C42 F35 99.4(14) . . ?
F352 C42 C33 118.8(19) . . ?
F34 C42 C33 113.5(8) . . ?
F342 C42 C33 114.6(12) . . ?
F362 C42 C33 113.3(9) . . ?
F36 C42 C33 111.6(8) . . ?
F35 C42 C33 108.2(12) . . ?
F37 C94 C99 117.2(9) . 3_766 ?
F37 C94 C95 124.3(8) . . ?
C99 C94 C95 118.5(7) 3_766 . ?
F38 C95 C96 123.3(10) . . ?
F38 C95 C94 117.8(10) . . ?
C96 C95 C94 118.9(7) . . ?
C97 C96 C95 121.6(8) 3_766 . ?
C97 C96 F39 121.7(9) 3_766 . ?
C95 C96 F39 116.7(9) . . ?
C96 C97 F40 119.3(7) 3_766 . ?
C96 C97 C98 120.8(7) 3_766 . ?
F40 C97 C98 119.9(7) . . ?
C97 C98 F41 119.5(6) . . ?
C97 C98 C99 120.3(6) . . ?
F41 C98 C99 120.2(6) . . ?
C98 C99 F42 119.1(6) . . ?
C98 C99 C94 120.1(7) . 3_766 ?
F42 C99 C94 120.9(6) . 3_766 ?
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 O2 1.908(3) . ?
Cu1 N2 1.919(3) . ?
Cu1 N1 1.934(3) . ?
Cu1 O1 1.935(3) . ?
Cu2 N3 1.911(3) . ?
Cu2 O2 1.911(3) . ?
Cu2 N4 1.917(3) . ?
Cu2 O1 2.028(3) . ?
F1 C1 1.333(5) . ?
F2 C1 1.333(5) . ?
F3 C1 1.340(5) . ?
F4 C5 1.326(5) . ?
F5 C5 1.327(5) . ?
F6 C5 1.341(5) . ?
F7 C35 1.335(5) . ?
F8 C35 1.301(5) . ?
F9 C35 1.303(5) . ?
F10 C36 1.320(5) . ?
F11 C36 1.341(6) . ?
F12 C36 1.325(6) . ?
F13 F132 0.71(3) . ?
F13 C37 1.286(17) . ?
F13 F152 1.55(3) . ?
F14 F142 1.03(2) . ?
F14 C37 1.286(13) . ?
F14 F132 1.45(3) . ?
F15 F152 0.78(4) . ?
F15 C37 1.241(15) . ?
F15 F142 1.43(3) . ?
F16 C38 1.304(6) . ?
F17 C38 1.316(7) . ?
F18 C38 1.299(6) . ?
F19 C18 1.327(5) . ?
F20 C18 1.317(5) . ?
F21 C18 1.335(5) . ?
F22 C22 1.331(5) . ?
F23 C22 1.319(5) . ?
F24 C22 1.331(5) . ?
F25 F272 1.01(3) . ?
F25 C39 1.257(17) . ?
F25 F252 1.43(3) . ?
F26 F252 0.67(4) . ?
F26 C39 1.280(19) . ?
F26 F262 1.58(3) . ?
F27 F262 0.73(4) . ?
F27 C39 1.242(16) . ?
F27 F272 1.53(3) . ?
F28 C40 1.275(6) . ?
F29 C40 1.278(7) . ?
F30 C40 1.272(6) . ?
F31 C41 1.318(9) . ?
F32 C41 1.290(7) . ?
F33 C41 1.313(7) . ?
F34 F342 0.90(4) . ?
F34 F362 1.23(3) . ?
F34 C42 1.242(17) . ?
F35 F352 0.74(6) . ?
F35 C42 1.38(2) . ?
F35 F342 1.70(3) . ?
F36 F362 1.14(5) . ?
F36 C42 1.371(18) . ?
F36 F352 1.39(5) . ?
F37 C94 1.334(8) . ?
F38 C95 1.318(8) . ?
F39 C96 1.351(8) . ?
F40 C97 1.341(8) . ?
F41 C98 1.343(7) . ?
F42 C99 1.351(7) . ?
F132 C37 1.238(16) . ?
F142 C37 1.301(13) . ?
F152 C37 1.267(12) . ?
F252 C39 1.226(14) . ?
F262 C39 1.281(14) . ?
F272 C39 1.323(15) . ?
F342 C42 1.277(19) . ?
F352 C42 1.12(2) . ?
F362 C42 1.30(3) . ?
O1 C7 1.325(4) . ?
N1 C2 1.337(5) . ?
N1 C6 1.418(5) . ?
N2 C4 1.323(5) . ?
N2 C12 1.432(5) . ?
N3 C19 1.325(5) . ?
N3 C23 1.436(5) . ?
N4 C21 1.323(5) . ?
N4 C29 1.434(5) . ?
C1 C2 1.522(5) . ?
C2 C3 1.386(5) . ?
C3 C4 1.394(5) . ?
C4 C5 1.531(6) . ?
C6 C11 1.381(5) . ?
C6 C7 1.421(5) . ?
C7 C8 1.398(5) . ?
C8 C9 1.386(6) . ?
C8 C35 1.496(5) . ?
C9 C10 1.380(6) . ?
C10 C11 1.383(6) . ?
C10 C36 1.494(6) . ?
C12 C17 1.383(5) . ?
C12 C13 1.386(5) . ?
C13 C14 1.383(6) . ?
C14 C15 1.379(6) . ?
C14 C37 1.508(6) . ?
C15 C16 1.385(6) . ?
C16 C17 1.384(6) . ?
C16 C38 1.490(6) . ?
C18 C19 1.518(6) . ?
C19 C20 1.390(5) . ?
C20 C21 1.383(5) . ?
C21 C22 1.530(5) . ?
C23 C28 1.379(5) . ?
C23 C24 1.381(6) . ?
C24 C25 1.380(6) . ?
C25 C26 1.381(6) . ?
C25 C39 1.511(7) . ?
C26 C27 1.379(6) . ?
C27 C28 1.382(5) . ?
C27 C40 1.479(7) . ?
C29 C34 1.375(6) . ?
C29 C30 1.381(6) . ?
C30 C31 1.382(6) . ?
C31 C32 1.354(8) . ?
C31 C41 1.496(8) . ?
C32 C33 1.380(8) . ?
C33 C34 1.396(7) . ?
C33 C42 1.497(9) . ?
C94 C99 1.363(10) 3_766 ?
C94 C95 1.403(11) . ?
C95 C96 1.338(11) . ?
C96 C97 1.321(10) 3_766 ?
C97 C96 1.321(10) 3_766 ?
C97 C98 1.342(9) . ?
C98 C99 1.350(8) . ?
C99 C94 1.363(10) 3_766 ?
