#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014986.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_7014986
loop_
_publ_author_name
'Carrera, Nora'
'Savjani, Nicky'
'Simpson, Jason'
'Hughes, David L.'
'Bochmann, Manfred'
_publ_section_title
;
 Syntheses and structures of thermally stable diketiminato complexes of
 gold and copper.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1016
_journal_page_last               1019
_journal_paper_doi               10.1039/c0dt01422b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C57 H37 F18 N2 P2 CU, C4.4'
_chemical_formula_structural
'[Cu(PPh3)2{HC(C(CF3)NC6H3(CF3)2)2}].ca 0.7(C6H14)'
_chemical_formula_sum            'C61.4 H37 Cu F18 N2 P2'
_chemical_formula_weight         1270.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and CrysAlisPro'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.886(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2547(5)
_cell_length_b                   20.3882(5)
_cell_length_c                   14.5824(4)
_cell_measurement_reflns_used    14767
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      29.9991
_cell_measurement_theta_min      3.3765
_cell_volume                     5621.6(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 1997)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45449
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.157
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.55
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2562
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.153
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0501P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                4561
_reflns_number_total             6449
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            C0DT01422B.TXT
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C61.40 H37 Cu F18 N2 P2'
_cod_database_code               7014986
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu Cu 0.5000 0.653282(16) 0.7500 0.01634(9) Uani 1 2 d S . .
P1 P 0.40683(2) 0.70436(2) 0.65550(3) 0.01827(11) Uani 1 1 d . . .
C11 C 0.36313(10) 0.77233(9) 0.70323(13) 0.0208(4) Uani 1 1 d . . .
C12 C 0.32380(11) 0.81953(10) 0.64749(15) 0.0296(5) Uani 1 1 d . . .
H12 H 0.3189 0.8169 0.5829 0.036 Uiso 1 1 calc R . .
C13 C 0.29188(12) 0.87033(11) 0.68641(16) 0.0349(5) Uani 1 1 d . . .
H13 H 0.2659 0.9015 0.6479 0.042 Uiso 1 1 calc R . .
C14 C 0.29821(12) 0.87521(12) 0.78166(17) 0.0382(6) Uani 1 1 d . . .
H14 H 0.2766 0.9094 0.8078 0.046 Uiso 1 1 calc R . .
C15 C 0.33717(12) 0.82865(12) 0.83809(16) 0.0382(6) Uani 1 1 d . . .
H15 H 0.3418 0.8316 0.9026 0.046 Uiso 1 1 calc R . .
C16 C 0.36938(11) 0.77752(10) 0.79947(14) 0.0276(5) Uani 1 1 d . . .
H16 H 0.3954 0.7464 0.8383 0.033 Uiso 1 1 calc R . .
C21 C 0.33610(10) 0.64435(9) 0.61968(12) 0.0206(4) Uani 1 1 d . . .
C22 C 0.26445(10) 0.65821(10) 0.61352(13) 0.0254(4) Uani 1 1 d . . .
H22 H 0.2501 0.7001 0.6272 0.030 Uiso 1 1 calc R . .
C23 C 0.21453(11) 0.60917(11) 0.58687(14) 0.0304(5) Uani 1 1 d . . .
H23 H 0.1668 0.6185 0.5830 0.036 Uiso 1 1 calc R . .
C24 C 0.23476(11) 0.54712(11) 0.56620(14) 0.0320(5) Uani 1 1 d . . .
H24 H 0.2008 0.5149 0.5478 0.038 Uiso 1 1 calc R . .
C25 C 0.30586(11) 0.53276(10) 0.57286(14) 0.0293(5) Uani 1 1 d . . .
H25 H 0.3198 0.4907 0.5594 0.035 Uiso 1 1 calc R . .
C26 C 0.35609(10) 0.58103(10) 0.59959(13) 0.0234(4) Uani 1 1 d . . .
H26 H 0.4038 0.5711 0.6042 0.028 Uiso 1 1 calc R . .
C31 C 0.41982(10) 0.73897(10) 0.54386(13) 0.0224(4) Uani 1 1 d . . .
C32 C 0.38599(11) 0.71587(11) 0.45784(13) 0.0283(5) Uani 1 1 d . . .
H32 H 0.3546 0.6809 0.4546 0.034 Uiso 1 1 calc R . .
C33 C 0.39859(13) 0.74453(12) 0.37646(14) 0.0382(6) Uani 1 1 d . . .
H33 H 0.3755 0.7287 0.3189 0.046 Uiso 1 1 calc R . .
C34 C 0.44501(13) 0.79622(13) 0.38021(16) 0.0428(6) Uani 1 1 d . . .
H34 H 0.4533 0.8153 0.3254 0.051 Uiso 1 1 calc R . .
C35 C 0.47901(12) 0.81939(12) 0.46534(17) 0.0411(6) Uani 1 1 d . . .
H35 H 0.5104 0.8543 0.4680 0.049 Uiso 1 1 calc R . .
C36 C 0.46691(11) 0.79120(11) 0.54692(15) 0.0320(5) Uani 1 1 d . . .
H36 H 0.4903 0.8071 0.6042 0.038 Uiso 1 1 calc R . .
N4 N 0.55040(8) 0.58370(7) 0.67972(10) 0.0175(3) Uani 1 1 d . . .
C41 C 0.60329(10) 0.60507(9) 0.63012(12) 0.0188(4) Uani 1 1 d . . .
C42 C 0.67449(10) 0.59338(9) 0.66563(13) 0.0204(4) Uani 1 1 d . . .
H42 H 0.6878 0.5722 0.7228 0.025 Uiso 1 1 calc R . .
C43 C 0.72585(10) 0.61314(10) 0.61620(13) 0.0214(4) Uani 1 1 d . . .
C44 C 0.70759(10) 0.64632(10) 0.53229(14) 0.0248(4) Uani 1 1 d . . .
H44 H 0.7422 0.6598 0.4997 0.030 Uiso 1 1 calc R . .
C45 C 0.63697(11) 0.65896(10) 0.49794(13) 0.0254(4) Uani 1 1 d . . .
C46 C 0.58478(10) 0.63938(10) 0.54602(13) 0.0228(4) Uani 1 1 d . . .
H46 H 0.5376 0.6491 0.5224 0.027 Uiso 1 1 calc R . .
C431 C 0.80203(11) 0.59763(11) 0.65409(15) 0.0309(5) Uani 1 1 d . . .
F431 F 0.81027(7) 0.54072(7) 0.69947(11) 0.0532(4) Uani 1 1 d . . .
F432 F 0.84017(6) 0.59429(8) 0.58633(9) 0.0499(4) Uani 1 1 d . . .
F433 F 0.83338(7) 0.64315(7) 0.71377(9) 0.0462(4) Uani 1 1 d . . .
C451 C 0.61852(13) 0.69391(14) 0.40670(17) 0.0454(7) Uani 1 1 d . . .
F451 F 0.66216(17) 0.6812(2) 0.35069(17) 0.1041(19) Uani 0.833(6) 1 d P . .
F452 F 0.62495(14) 0.76135(12) 0.42075(19) 0.0701(11) Uani 0.833(6) 1 d P . .
F453 F 0.5525(2) 0.6857(2) 0.3626(3) 0.0429(7) Uani 0.833(6) 1 d P . .
F454 F 0.6541(6) 0.7349(6) 0.3885(7) 0.044(3) Uiso 0.167(6) 1 d P . .
F455 F 0.6305(5) 0.6415(4) 0.3364(6) 0.036(3) Uiso 0.167(6) 1 d P . .
F456 F 0.5546(14) 0.7020(10) 0.3732(17) 0.045(6) Uiso 0.167(6) 1 d P . .
C5 C 0.54067(9) 0.52058(9) 0.69116(12) 0.0197(4) Uani 1 1 d . . .
C51 C 0.5000 0.49152(13) 0.7500 0.0223(6) Uani 1 2 d S . .
H51 H 0.5000 0.4459 0.7500 0.027 Uiso 1 2 calc SR . .
C52 C 0.57482(11) 0.46992(10) 0.63533(15) 0.0298(5) Uani 1 1 d . . .
F521 F 0.54111(7) 0.41243(6) 0.62678(10) 0.0441(4) Uani 1 1 d . . .
F522 F 0.64183(7) 0.45667(7) 0.67520(10) 0.0480(4) Uani 1 1 d . . .
F523 F 0.57574(8) 0.48993(7) 0.54831(9) 0.0457(4) Uani 1 1 d . . .
C91 C 0.0171(13) 0.5312(12) 0.378(2) 0.117(7) Uiso 0.25 1 d P . .
C92 C -0.0377(12) 0.5102(10) 0.409(2) 0.118(7) Uiso 0.30 1 d P . .
C93 C -0.0183(14) 0.5442(13) 0.313(2) 0.116(8) Uiso 0.25 1 d P . .
C94 C -0.036(2) 0.5108(19) 0.363(3) 0.122(11) Uiso 0.20 1 d P . .
C95 C -0.0124(8) 0.4912(6) 0.5552(11) 0.104(4) Uiso 0.40 1 d P . .
C96 C 0.006(3) 0.523(4) 0.284(5) 0.090(17) Uiso 0.10 1 d P . .
C97 C 0.0000 0.498(2) 0.2500 0.125(14) Uiso 0.25 2 d SP . .
C98 C 0.0000 0.5545(19) 0.2500 0.112(11) Uiso 0.25 2 d SP . .
C99 C 0.000(3) 0.498(2) 0.329(4) 0.123(13) Uiso 0.15 1 d P . .
C100 C 0.0217(7) 0.4984(9) 0.5092(16) 0.091(4) Uiso 0.30 1 d P . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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
N4 Cu N4 94.65(8) 2_656 . ?
N4 Cu P1 113.31(4) 2_656 2_656 ?
N4 Cu P1 102.67(4) . 2_656 ?
N4 Cu P1 102.67(4) 2_656 . ?
N4 Cu P1 113.31(4) . . ?
P1 Cu P1 126.03(3) 2_656 . ?
C11 P1 C21 104.14(9) . . ?
C11 P1 C31 101.32(9) . . ?
C21 P1 C31 102.85(9) . . ?
C11 P1 Cu 118.67(6) . . ?
C21 P1 Cu 108.83(6) . . ?
C31 P1 Cu 119.03(6) . . ?
C12 C11 C16 118.17(18) . . ?
C12 C11 P1 122.86(15) . . ?
C16 C11 P1 118.97(14) . . ?
C13 C12 C11 121.03(19) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.50(19) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C26 C21 C22 118.90(18) . . ?
C26 C21 P1 117.30(14) . . ?
C22 C21 P1 123.79(15) . . ?
C23 C22 C21 119.71(19) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 120.80(19) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C32 C31 C36 118.78(19) . . ?
C32 C31 P1 123.68(16) . . ?
C36 C31 P1 117.54(15) . . ?
C31 C32 C33 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.6(2) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C5 N4 C41 119.75(16) . . ?
C5 N4 Cu 120.70(12) . . ?
C41 N4 Cu 118.92(12) . . ?
C42 C41 C46 118.82(17) . . ?
C42 C41 N4 120.49(16) . . ?
C46 C41 N4 120.68(16) . . ?
C43 C42 C41 120.35(17) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.89(18) . . ?
C44 C43 C431 119.74(17) . . ?
C42 C43 C431 119.36(17) . . ?
C45 C44 C43 118.69(17) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C44 C45 C46 121.33(18) . . ?
C44 C45 C451 117.69(18) . . ?
C46 C45 C451 120.98(18) . . ?
C45 C46 C41 119.87(18) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
F431 C431 F433 106.57(17) . . ?
F431 C431 F432 106.99(18) . . ?
F433 C431 F432 105.83(17) . . ?
F431 C431 C43 112.54(17) . . ?
F433 C431 C43 112.55(18) . . ?
F432 C431 C43 111.90(17) . . ?
F454 C451 F456 113.7(12) . . ?
F454 C451 F451 61.0(6) . . ?
F456 C451 F451 119.1(11) . . ?
F454 C451 F453 122.9(6) . . ?
F456 C451 F453 16.1(10) . . ?
F451 C451 F453 110.1(3) . . ?
F454 C451 F452 43.2(6) . . ?
F456 C451 F452 88.9(9) . . ?
F451 C451 F452 103.8(3) . . ?
F453 C451 F452 104.4(3) . . ?
F454 C451 C45 120.3(5) . . ?
F456 C451 C45 117.7(12) . . ?
F451 C451 C45 113.0(2) . . ?
F453 C451 C45 114.7(2) . . ?
F452 C451 C45 109.9(2) . . ?
F454 C451 F455 100.5(7) . . ?
F456 C451 F455 95.3(10) . . ?
F451 C451 F455 40.9(3) . . ?
F453 C451 F455 80.7(4) . . ?
F452 C451 F455 140.3(4) . . ?
C45 C451 F455 102.9(4) . . ?
F455 F451 F454 132.2(8) . . ?
F455 F451 C451 81.6(6) . . ?
F454 F451 C451 53.1(5) . . ?
F454 F452 C451 54.4(6) . . ?
F452 F454 C451 82.3(9) . . ?
F452 F454 F451 147.1(11) . . ?
C451 F454 F451 65.9(6) . . ?
F451 F455 C451 57.5(5) . . ?
N4 C5 C51 127.02(19) . . ?
N4 C5 C52 120.29(16) . . ?
C51 C5 C52 112.68(18) . . ?
C5 C51 C5 129.9(3) 2_656 . ?
C5 C51 H51 115.1 2_656 . ?
C5 C51 H51 115.1 . . ?
F521 C52 F523 105.84(17) . . ?
F521 C52 F522 105.97(17) . . ?
F523 C52 F522 106.83(17) . . ?
F521 C52 C5 112.97(16) . . ?
F523 C52 C5 112.42(17) . . ?
F522 C52 C5 112.28(17) . . ?
C99 C91 C95 107(4) . 5_566 ?
C92 C91 C96 109(3) . . ?
C92 C91 C98 115(2) . . ?
C95 C91 C97 133(2) 5_566 . ?
C92 C91 C97 103(2) . . ?
C99 C91 C100 114(4) . . ?
C99 C91 C100 105(4) . 5_566 ?
C93 C91 C100 121(2) . 5_566 ?
C97 C91 C100 130.6(16) . 5_566 ?
C94 C92 C95 106(5) . 5_566 ?
C100 C92 C91 109(3) 5_566 . ?
C100 C92 C99 133(3) 5_566 . ?
C95 C92 C93 96(2) 5_566 . ?
C94 C92 C100 134(5) . . ?
C99 C92 C100 107(2) . . ?
C93 C92 C100 124.1(18) . . ?
C96 C93 C94 107(6) . . ?
C99 C93 C98 103(5) . . ?
C91 C93 C98 123(3) . . ?
C91 C93 C97 102(3) . . ?
C94 C93 C97 100(3) . . ?
C91 C93 C96 123(3) . 2 ?
C94 C93 C96 124(4) . 2 ?
C96 C93 C92 117(7) . . ?
C97 C93 C92 113(2) . . ?
C96 C93 C95 102(6) . 5_566 ?
C97 C93 C95 108.3(18) . 5_566 ?
C96 C93 C95 135(3) 2 5_566 ?
C92 C94 C99 133(7) . . ?
C92 C94 C91 92(5) . . ?
C99 C94 C95 90(4) . 5_566 ?
C93 C94 C95 111(3) . 5_566 ?
C95 C94 C96 107(4) 5_566 . ?
C99 C94 C100 121(5) . 5_566 ?
C95 C94 C97 117(3) 5_566 . ?
C100 C95 C92 120(3) 5_566 5_566 ?
C100 C95 C94 99(3) . 5_566 ?
C100 C95 C99 131(3) . 5_566 ?
C92 C95 C95 94(2) 5_566 5_566 ?
C94 C95 C95 122(3) 5_566 5_566 ?
C100 C95 C93 123.7(19) . 5_566 ?
C98 C96 C97 99(10) . . ?
C97 C96 C93 135(8) . . ?
C97 C96 C99 95(10) . . ?
C93 C96 C96 118(9) . 2 ?
C98 C96 C91 120(8) . . ?
C98 C96 C94 123(7) . . ?
C97 C96 C94 111(7) . . ?
C96 C96 C94 134(8) 2 . ?
C93 C96 C93 122(9) . 2 ?
C93 C96 C99 135(6) . 2 ?
C99 C96 C99 125(10) . 2 ?
C96 C97 C99 132(9) 2 . ?
C96 C97 C99 132(9) . 2 ?
C99 C97 C93 134(5) 2 . ?
C99 C97 C93 134(5) . 2 ?
C93 C97 C93 96(4) . 2 ?
C96 C97 C94 117(7) . 2 ?
C93 C97 C94 130(3) . 2 ?
C96 C97 C94 117(7) 2 . ?
C93 C97 C94 130(3) 2 . ?
C96 C97 C91 113(8) 2 . ?
C93 C97 C91 112(3) 2 . ?
C96 C97 C91 113(8) . 2 ?
C93 C97 C91 112(3) . 2 ?
C96 C98 C93 110(7) . 2 ?
C96 C98 C93 110(7) 2 . ?
C93 C98 C99 121(4) . 2 ?
C93 C98 C99 121(4) 2 . ?
C99 C98 C99 91(4) 2 . ?
C96 C98 C91 113(6) . 2 ?
C99 C98 C91 120(3) . 2 ?
C96 C98 C91 113(6) 2 . ?
C99 C98 C91 120(3) 2 . ?
C96 C99 C94 117(8) . . ?
C96 C99 C91 95(7) . . ?
C94 C99 C97 131(5) . . ?
C91 C99 C97 132(6) . . ?
C96 C99 C92 131(8) . . ?
C94 C99 C98 106(5) . . ?
C92 C99 C98 120(3) . . ?
C94 C99 C96 120(5) . 2 ?
C91 C99 C96 117(4) . 2 ?
C96 C99 C95 134(8) . 5_566 ?
C93 C99 C95 95(5) . 5_566 ?
C98 C99 C95 127(3) . 5_566 ?
C95 C100 C95 131(2) 5_566 . ?
C100 C100 C92 113(4) 5_566 5_566 ?
C95 C100 C92 99.8(13) . . ?
C100 C100 C94 106(3) 5_566 5_566 ?
C92 C100 C91 116.8(13) . 5_566 ?
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
Cu N4 2.0929(15) 2_656 ?
Cu N4 2.0929(15) . ?
Cu P1 2.2953(5) 2_656 ?
Cu P1 2.2953(5) . ?
P1 C11 1.8258(19) . ?
P1 C21 1.8318(19) . ?
P1 C31 1.8343(19) . ?
C11 C12 1.388(3) . ?
C11 C16 1.390(3) . ?
C12 C13 1.380(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C26 1.394(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.382(3) . ?
C31 C36 1.394(3) . ?
C32 C33 1.385(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.373(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N4 C5 1.316(2) . ?
N4 C41 1.424(2) . ?
C41 C42 1.391(3) . ?
C41 C46 1.398(3) . ?
C42 C43 1.389(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.384(3) . ?
C43 C431 1.500(3) . ?
C44 C45 1.382(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.388(3) . ?
C45 C451 1.492(3) . ?
C46 H46 0.9300 . ?
C431 F431 1.330(2) . ?
C431 F433 1.336(2) . ?
C431 F432 1.339(2) . ?
C451 F454 1.143(10) . ?
C451 F456 1.25(3) . ?
C451 F451 1.304(3) . ?
C451 F453 1.322(5) . ?
C451 F452 1.392(4) . ?
C451 F455 1.528(9) . ?
F451 F455 1.011(8) . ?
F451 F454 1.249(11) . ?
F452 F454 0.962(12) . ?
C5 C51 1.398(2) . ?
C5 C52 1.538(3) . ?
C51 C5 1.398(2) 2_656 ?
C51 H51 0.9300 . ?
C52 F521 1.334(2) . ?
C52 F523 1.336(2) . ?
C52 F522 1.339(2) . ?
C91 C94 1.08(4) . ?
C91 C93 1.09(3) . ?
C91 C95 1.10(2) 5_566 ?
C91 C92 1.30(3) . ?
C91 C96 1.35(7) . ?
C92 C95 1.01(2) 5_566 ?
C92 C100 1.19(3) 5_566 ?
C92 C99 1.51(6) . ?
C92 C93 1.67(4) . ?
C92 C100 1.69(4) . ?
C93 C99 1.01(5) . ?
C93 C94 1.10(4) . ?
C93 C98 1.06(3) . ?
C93 C97 1.41(4) . ?
C93 C96 1.54(7) 2 ?
C94 C95 1.36(4) 5_566 ?
C94 C96 1.55(8) . ?
C95 C92 1.01(2) 5_566 ?
C95 C100 1.03(2) . ?
C95 C91 1.10(2) 5_566 ?
C95 C94 1.36(4) 5_566 ?
C95 C99 1.67(6) 5_566 ?
C96 C93 1.54(7) 2 ?
C96 C99 1.71(9) 2 ?
C97 C99 1.16(6) . ?
C97 C99 1.16(6) 2 ?
C97 C98 1.16(6) . ?
C97 C93 1.41(4) 2 ?
C98 C93 1.06(3) 2 ?
C98 C99 1.63(5) 2 ?
C98 C99 1.63(5) . ?
C99 C96 1.71(9) 2 ?
C99 C95 1.67(6) 5_566 ?
C100 C92 1.19(3) 5_566 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu P1 C11 85.50(8) 2_656 . . . ?
N4 Cu P1 C11 -173.69(8) . . . . ?
P1 Cu P1 C11 -46.19(7) 2_656 . . . ?
N4 Cu P1 C21 -33.23(8) 2_656 . . . ?
N4 Cu P1 C21 67.57(8) . . . . ?
P1 Cu P1 C21 -164.92(6) 2_656 . . . ?
N4 Cu P1 C31 -150.49(9) 2_656 . . . ?
N4 Cu P1 C31 -49.69(9) . . . . ?
P1 Cu P1 C31 77.82(8) 2_656 . . . ?
C21 P1 C11 C12 -80.78(18) . . . . ?
C31 P1 C11 C12 25.74(19) . . . . ?
Cu P1 C11 C12 158.08(15) . . . . ?
C21 P1 C11 C16 99.39(17) . . . . ?
C31 P1 C11 C16 -154.09(16) . . . . ?
Cu P1 C11 C16 -21.76(19) . . . . ?
C16 C11 C12 C13 0.2(3) . . . . ?
P1 C11 C12 C13 -179.68(17) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C12 C11 C16 C15 -0.1(3) . . . . ?
P1 C11 C16 C15 179.71(17) . . . . ?
C11 P1 C21 C26 -166.06(14) . . . . ?
C31 P1 C21 C26 88.57(15) . . . . ?
Cu P1 C21 C26 -38.56(15) . . . . ?
C11 P1 C21 C22 12.53(18) . . . . ?
C31 P1 C21 C22 -92.84(17) . . . . ?
Cu P1 C21 C22 140.02(14) . . . . ?
C26 C21 C22 C23 -0.5(3) . . . . ?
P1 C21 C22 C23 -179.11(15) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C22 C21 C26 C25 0.8(3) . . . . ?
P1 C21 C26 C25 179.43(15) . . . . ?
C11 P1 C31 C32 -113.36(17) . . . . ?
C21 P1 C31 C32 -5.82(19) . . . . ?
Cu P1 C31 C32 114.53(16) . . . . ?
C11 P1 C31 C36 67.05(17) . . . . ?
C21 P1 C31 C36 174.59(16) . . . . ?
Cu P1 C31 C36 -65.06(17) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
P1 C31 C32 C33 -179.93(16) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C35 C36 C31 -0.2(3) . . . . ?
C32 C31 C36 C35 0.4(3) . . . . ?
P1 C31 C36 C35 179.99(17) . . . . ?
N4 Cu N4 C5 0.97(11) 2_656 . . . ?
P1 Cu N4 C5 116.14(13) 2_656 . . . ?
P1 Cu N4 C5 -104.97(13) . . . . ?
N4 Cu N4 C41 -169.92(15) 2_656 . . . ?
P1 Cu N4 C41 -54.76(13) 2_656 . . . ?
P1 Cu N4 C41 84.13(13) . . . . ?
C5 N4 C41 C42 -65.3(2) . . . . ?
Cu N4 C41 C42 105.68(17) . . . . ?
C5 N4 C41 C46 116.1(2) . . . . ?
Cu N4 C41 C46 -72.91(19) . . . . ?
C46 C41 C42 C43 -2.7(3) . . . . ?
N4 C41 C42 C43 178.73(17) . . . . ?
C41 C42 C43 C44 1.8(3) . . . . ?
C41 C42 C43 C431 -177.60(17) . . . . ?
C42 C43 C44 C45 -0.6(3) . . . . ?
C431 C43 C44 C45 178.80(19) . . . . ?
C43 C44 C45 C46 0.3(3) . . . . ?
C43 C44 C45 C451 -179.1(2) . . . . ?
C44 C45 C46 C41 -1.2(3) . . . . ?
C451 C45 C46 C41 178.2(2) . . . . ?
C42 C41 C46 C45 2.4(3) . . . . ?
N4 C41 C46 C45 -179.04(17) . . . . ?
C44 C43 C431 F431 -145.69(19) . . . . ?
C42 C43 C431 F431 33.7(3) . . . . ?
C44 C43 C431 F433 93.9(2) . . . . ?
C42 C43 C431 F433 -86.7(2) . . . . ?
C44 C43 C431 F432 -25.2(3) . . . . ?
C42 C43 C431 F432 154.27(18) . . . . ?
C44 C45 C451 F454 -37.6(9) . . . . ?
C46 C45 C451 F454 142.9(8) . . . . ?
C44 C45 C451 F456 176.0(11) . . . . ?
C46 C45 C451 F456 -3.4(11) . . . . ?
C44 C45 C451 F451 31.1(4) . . . . ?
C46 C45 C451 F451 -148.4(3) . . . . ?
C44 C45 C451 F453 158.4(3) . . . . ?
C46 C45 C451 F453 -21.0(4) . . . . ?
C44 C45 C451 F452 -84.4(3) . . . . ?
C46 C45 C451 F452 96.2(3) . . . . ?
C44 C45 C451 F455 72.9(5) . . . . ?
C46 C45 C451 F455 -106.5(5) . . . . ?
F454 C451 F451 F455 -163.8(8) . . . . ?
F456 C451 F451 F455 -61.3(12) . . . . ?
F453 C451 F451 F455 -46.6(6) . . . . ?
F452 C451 F451 F455 -157.8(6) . . . . ?
C45 C451 F451 F455 83.1(6) . . . . ?
F456 C451 F451 F454 102.6(12) . . . . ?
F453 C451 F451 F454 117.3(6) . . . . ?
F452 C451 F451 F454 6.0(6) . . . . ?
C45 C451 F451 F454 -113.0(6) . . . . ?
F455 C451 F451 F454 163.8(8) . . . . ?
F456 C451 F452 F454 -127.4(14) . . . . ?
F451 C451 F452 F454 -7.7(7) . . . . ?
F453 C451 F452 F454 -123.1(7) . . . . ?
C45 C451 F452 F454 113.4(7) . . . . ?
F455 C451 F452 F454 -30.5(10) . . . . ?
C451 F452 F454 F451 14.5(14) . . . . ?
F456 C451 F454 F452 60.1(13) . . . . ?
F451 C451 F454 F452 171.4(8) . . . . ?
F453 C451 F454 F452 75.1(8) . . . . ?
C45 C451 F454 F452 -87.4(8) . . . . ?
F455 C451 F454 F452 160.7(6) . . . . ?
F456 C451 F454 F451 -111.3(12) . . . . ?
F453 C451 F454 F451 -96.3(7) . . . . ?
F452 C451 F454 F451 -171.4(8) . . . . ?
C45 C451 F454 F451 101.1(5) . . . . ?
F455 C451 F454 F451 -10.7(5) . . . . ?
F455 F451 F454 F452 6(2) . . . . ?
C451 F451 F454 F452 -15.8(15) . . . . ?
F455 F451 F454 C451 21.8(10) . . . . ?
F454 F451 F455 C451 -17.5(8) . . . . ?
F454 C451 F455 F451 14.3(7) . . . . ?
F456 C451 F455 F451 129.7(12) . . . . ?
F453 C451 F455 F451 136.3(5) . . . . ?
F452 C451 F455 F451 35.0(8) . . . . ?
C45 C451 F455 F451 -110.3(5) . . . . ?
C41 N4 C5 C51 168.71(15) . . . . ?
Cu N4 C5 C51 -2.1(2) . . . . ?
C41 N4 C5 C52 -12.4(3) . . . . ?
Cu N4 C5 C52 176.79(13) . . . . ?
N4 C5 C51 C5 1.27(14) . . . 2_656 ?
C52 C5 C51 C5 -177.70(16) . . . 2_656 ?
N4 C5 C52 F521 -156.49(17) . . . . ?
C51 C5 C52 F521 22.6(2) . . . . ?
N4 C5 C52 F523 -36.8(2) . . . . ?
C51 C5 C52 F523 142.27(15) . . . . ?
N4 C5 C52 F522 83.7(2) . . . . ?
C51 C5 C52 F522 -97.22(18) . . . . ?
