#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2003-06-09 at 14:26:27
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.2
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : ljf100 dreduc gaussian sortav struct
 
 
data_ljf100
 
_audit_creation_date            2003-06-09T14:26:27-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.2
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FM
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;

_chemical_formula_moiety                'C12 H25 Cl3 Cu N3 O, F6 P'
_chemical_formula_sum                   'C12 H25 Cl3 Cu F6 N3 O P'
_chemical_formula_weight                542.21
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 1 21/c 1'
_symmetry_space_group_name_Hall         '-P 2ybc'
_symmetry_Int_Tables_number             14
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'
 
_cell_length_a                          8.0906(2)
_cell_length_b                          18.3838(4)
_cell_length_c                          13.7631(3)
_cell_angle_alpha                       90
_cell_angle_beta                        93.5190(10)
_cell_angle_gamma                       90
_cell_volume                            2043.21(8)
_cell_formula_units_Z                   4
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           5608
_cell_measurement_theta_min             1
_cell_measurement_theta_max             30.034
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   blue
_exptl_crystal_size_max                 0.44
_exptl_crystal_size_mid                 0.38
_exptl_crystal_size_min                 0.3
_exptl_crystal_density_diffrn           1.763
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1100
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
1 0 0 0.25
-1 0 0 0.13
0 -1 -1 0.19
0 1 1 0.25
0 1 -1 0.058
0 -1 1 0.333
0 0 1 0.268
 
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           1.601
_exptl_absorpt_correction_type          gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_absorpt_correction_T_min         0.49
_exptl_absorpt_correction_T_max         0.644
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_orient_matrix_type              'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11             -0.43974E-2
_diffrn_orient_matrix_ub_12             -0.90664E-2
_diffrn_orient_matrix_ub_13             -0.717506E-1
_diffrn_orient_matrix_ub_21             -0.123499
_diffrn_orient_matrix_ub_22             0.36839E-2
_diffrn_orient_matrix_ub_23             -0.26818E-2
_diffrn_orient_matrix_ub_31             0.77587E-2
_diffrn_orient_matrix_ub_32             0.534995E-1
_diffrn_orient_matrix_ub_33             -0.119746E-1
_diffrn_measurement_device              '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type         KappaCCD
_diffrn_measurement_method              'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents         0.035
_diffrn_reflns_av_unetI/netI            0.0216
_diffrn_reflns_number                   31765
_diffrn_reflns_limit_h_min              -11
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min              -21
_diffrn_reflns_limit_k_max              25
_diffrn_reflns_limit_l_min              -19
_diffrn_reflns_limit_l_max              19
_diffrn_reflns_theta_min                1.85
_diffrn_reflns_theta_max                30.01
_diffrn_reflns_theta_full               30.01
_diffrn_measured_fraction_theta_full
                                        0.996
_diffrn_measured_fraction_theta_max
                                        0.996
_reflns_number_total                    5945
_reflns_number_gt                       5192
_reflns_threshold_expression            >2sigma(I)
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement
                                       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0361P)²+2.0726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                5945
_refine_ls_number_parameters            270
_refine_ls_number_restraints            36
_refine_ls_R_factor_all                 0.0389
_refine_ls_R_factor_gt                  0.0322
_refine_ls_wR_factor_ref                0.0821
_refine_ls_wR_factor_gt                 0.0794
_refine_ls_goodness_of_fit_ref          1.034
_refine_ls_restrained_S_all             1.04
_refine_ls_shift/su_max                 0.009
_refine_ls_shift/su_mean                0.001
_refine_diff_density_max                0.723
_refine_diff_density_min                -0.518
_refine_diff_density_rms                0.072
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 '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 0.006 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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
C2 C 0.0556(2) 0.17069(10) 0.28081(14) 0.0238(4) Uani 1 1 d . . .
H2A H -0.0625 0.1635 0.2598 0.029 Uiso 1 1 calc R . .
H2B H 0.0681 0.2206 0.3072 0.029 Uiso 1 1 calc R . .
C3 C 0.1045(2) 0.11642(10) 0.36072(13) 0.0245(4) Uani 1 1 d . . .
H3A H 0.2162 0.1287 0.3895 0.029 Uiso 1 1 calc R . .
H3B H 0.0257 0.1199 0.4128 0.029 Uiso 1 1 calc R . .
C5 C 0.2580(2) 0.00079(11) 0.35451(14) 0.0250(4) Uani 1 1 d . . .
H5A H 0.2465 -0.0509 0.3353 0.03 Uiso 1 1 calc R . .
H5B H 0.2738 0.0029 0.4264 0.03 Uiso 1 1 calc R . .
C6 C 0.4101(2) 0.03325(11) 0.30952(14) 0.0235(3) Uani 1 1 d . . .
H6A H 0.4418 0.0786 0.3447 0.028 Uiso 1 1 calc R . .
H6B H 0.5034 -0.0013 0.319 0.028 Uiso 1 1 calc R . .
C8 C 0.4501(2) 0.12373(10) 0.18088(15) 0.0240(4) Uani 1 1 d . . .
H8A H 0.4555 0.1296 0.1096 0.029 Uiso 1 1 calc R . .
H8B H 0.5633 0.1293 0.2115 0.029 Uiso 1 1 calc R . .
C9 C 0.3368(2) 0.18136(10) 0.22007(15) 0.0238(4) Uani 1 1 d . . .
H9A H 0.3558 0.1845 0.2917 0.029 Uiso 1 1 calc R . .
H9B H 0.3632 0.2293 0.1922 0.029 Uiso 1 1 calc R . .
C11 C 0.0842(2) 0.21095(10) 0.11630(15) 0.0251(4) Uani 1 1 d . . .
H11A H 0.0746 0.2607 0.1428 0.03 Uiso 1 1 calc R . .
H11B H -0.0292 0.1935 0.0982 0.03 Uiso 1 1 calc R . .
C12 C 0.1785(3) 0.21490(11) 0.02580(16) 0.0316(4) Uani 1 1 d . . .
H12A H 0.2914 0.2333 0.0431 0.038 Uiso 1 1 calc R . .
H12B H 0.123 0.25 -0.02 0.038 Uiso 1 1 calc R . .
C41 C -0.0464(2) 0.00254(11) 0.35065(14) 0.0250(4) Uani 1 1 d . . .
H41A H -0.1435 0.0337 0.3332 0.03 Uiso 1 1 calc R . .
H41B H -0.0401 -0.0041 0.4222 0.03 Uiso 1 1 calc R . .
C42 C -0.0723(2) -0.07121(11) 0.30226(16) 0.0285(4) Uani 1 1 d . . .
H42A H 0.0224 -0.1037 0.32 0.034 Uiso 1 1 calc R . .
H42B H -0.0816 -0.0658 0.2306 0.034 Uiso 1 1 calc R . .
C71 C 0.4541(2) -0.00668(11) 0.14037(16) 0.0273(4) Uani 1 1 d . . .
H71A H 0.5668 -0.02 0.1666 0.033 Uiso 1 1 calc R . .
H71B H 0.4625 0.0126 0.0737 0.033 Uiso 1 1 calc R . .
C72 C 0.3441(2) -0.07347(11) 0.13713(16) 0.0273(4) Uani 1 1 d . . .
H72A H 0.3747 -0.1063 0.0841 0.033 Uiso 1 1 calc R . .
H72B H 0.3578 -0.1002 0.1995 0.033 Uiso 1 1 calc R . .
Cl1 Cl -0.13006(5) 0.05381(2) 0.10503(3) 0.02063(9) Uani 1 1 d . . .
Cl11 Cl 0.19339(7) 0.12822(3) -0.03405(4) 0.03523(12) Uani 1 1 d . . .
Cl41 Cl -0.26022(7) -0.10862(3) 0.34441(5) 0.04269(15) Uani 1 1 d . . .
Cu1 Cu 0.13861(2) 0.054472(11) 0.162808(15) 0.01535(6) Uani 1 1 d . . .
N1 N 0.15830(18) 0.16314(8) 0.19445(11) 0.0192(3) Uani 1 1 d . . .
N4 N 0.10517(19) 0.04039(8) 0.32273(11) 0.0193(3) Uani 1 1 d . . .
N7 N 0.38409(18) 0.04999(8) 0.20306(11) 0.0193(3) Uani 1 1 d . . .
O71 O 0.17406(17) -0.04980(7) 0.12025(11) 0.0229(3) Uani 1 1 d . . .
H71 H 0.148(4) -0.0542(16) 0.065(3) 0.052(9) Uiso 1 1 d . . .
P1 P -0.33111(6) 0.20121(3) 0.48218(4) 0.02896(12) Uani 1 1 d D . .
F11A F -0.2036(2) 0.26134(10) 0.44605(15) 0.0564(5) Uani 0.918(3) 1 d PD A 1
F12A F -0.3005(2) 0.15640(10) 0.38513(13) 0.0490(5) Uani 0.918(3) 1 d PD A 1
F13A F -0.1776(2) 0.16209(9) 0.53798(13) 0.0453(4) Uani 0.918(3) 1 d PD A 1
F14A F -0.4564(3) 0.14182(15) 0.51319(18) 0.0816(8) Uani 0.918(3) 1 d PD A 1
F15A F -0.3598(3) 0.24970(15) 0.57413(17) 0.0812(9) Uani 0.918(3) 1 d PD A 1
F16A F -0.4815(2) 0.24194(13) 0.42376(16) 0.0687(7) Uani 0.918(3) 1 d PD A 1
F11B F -0.312(2) 0.1147(9) 0.4580(14) 0.064(3) Uiso 0.082(3) 1 d PD A 2
F12B F -0.372(2) 0.1744(10) 0.5920(12) 0.064(3) Uiso 0.082(3) 1 d PD A 2
F13B F -0.360(2) 0.2768(9) 0.5131(15) 0.064(3) Uiso 0.082(3) 1 d PD A 2
F14B F -0.525(2) 0.1885(11) 0.4582(14) 0.064(3) Uiso 0.082(3) 1 d PD A 2
F15B F -0.307(2) 0.2155(10) 0.3779(12) 0.064(3) Uiso 0.082(3) 1 d PD A 2
F16B F -0.147(2) 0.2005(11) 0.5134(14) 0.064(3) Uiso 0.082(3) 1 d PD A 2
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C2 N1 1.498(2) . ?
C2 C3 1.519(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 N4 1.492(2) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C5 N4 1.478(2) . ?
C5 C6 1.532(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 N7 1.499(2) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C8 N7 1.495(2) . ?
C8 C9 1.521(3) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 N1 1.504(2) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C11 N1 1.486(2) . ?
C11 C12 1.502(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 Cl11 1.801(2) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C41 N4 1.481(2) . ?
C41 C42 1.519(3) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 Cl41 1.797(2) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C71 N7 1.487(2) . ?
C71 C72 1.516(3) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?
C72 O71 1.448(2) . ?
C72 H72A 0.99 . ?
C72 H72B 0.99 . ?
Cl1 Cu1 2.2683(4) . ?
Cu1 O71 2.0299(13) . ?
Cu1 N7 2.0305(15) . ?
Cu1 N1 2.0487(15) . ?
Cu1 N4 2.2490(15) . ?
O71 H71 0.79(3) . ?
P1 F13B 1.476(16) . ?
P1 F15B 1.484(16) . ?
P1 F16B 1.521(16) . ?
P1 F14A 1.567(2) . ?
P1 F15A 1.5767(18) . ?
P1 F13A 1.5912(16) . ?
P1 F14B 1.599(16) . ?
P1 F12A 1.6015(16) . ?
P1 F16A 1.6025(18) . ?
P1 F11A 1.6114(18) . ?
P1 F11B 1.634(15) . ?
P1 F12B 1.642(16) . ?
 
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
N1 C2 C3 112.40(15) . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N4 C3 C2 111.58(14) . . ?
N4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
N4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108 . . ?
N4 C5 C6 111.50(15) . . ?
N4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108 . . ?
N7 C6 C5 114.03(14) . . ?
N7 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
N7 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N7 C8 C9 109.19(15) . . ?
N7 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N7 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N1 C9 C8 110.64(14) . . ?
N1 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N1 C11 C12 115.21(17) . . ?
N1 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
N1 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 Cl11 112.84(14) . . ?
C11 C12 H12A 109 . . ?
Cl11 C12 H12A 109 . . ?
C11 C12 H12B 109 . . ?
Cl11 C12 H12B 109 . . ?
H12A C12 H12B 107.8 . . ?
N4 C41 C42 113.56(15) . . ?
N4 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
N4 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 Cl41 107.26(14) . . ?
C41 C42 H42A 110.3 . . ?
Cl41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
Cl41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
N7 C71 C72 109.91(15) . . ?
N7 C71 H71A 109.7 . . ?
C72 C71 H71A 109.7 . . ?
N7 C71 H71B 109.7 . . ?
C72 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
O71 C72 C71 108.18(15) . . ?
O71 C72 H72A 110.1 . . ?
C71 C72 H72A 110.1 . . ?
O71 C72 H72B 110.1 . . ?
C71 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?
O71 Cu1 N7 83.53(6) . . ?
O71 Cu1 N1 166.32(6) . . ?
N7 Cu1 N1 85.38(6) . . ?
O71 Cu1 N4 101.62(6) . . ?
N7 Cu1 N4 84.42(6) . . ?
N1 Cu1 N4 85.22(6) . . ?
O71 Cu1 Cl1 92.47(4) . . ?
N7 Cu1 Cl1 174.64(5) . . ?
N1 Cu1 Cl1 98.06(4) . . ?
N4 Cu1 Cl1 99.92(4) . . ?
C11 N1 C2 107.49(14) . . ?
C11 N1 C9 112.15(14) . . ?
C2 N1 C9 111.40(14) . . ?
C11 N1 Cu1 113.59(11) . . ?
C2 N1 Cu1 102.68(11) . . ?
C9 N1 Cu1 109.16(11) . . ?
C5 N4 C41 112.50(15) . . ?
C5 N4 C3 112.24(15) . . ?
C41 N4 C3 109.17(14) . . ?
C5 N4 Cu1 101.40(11) . . ?
C41 N4 Cu1 117.34(11) . . ?
C3 N4 Cu1 103.79(11) . . ?
C71 N7 C8 111.30(15) . . ?
C71 N7 C6 112.81(15) . . ?
C8 N7 C6 110.81(14) . . ?
C71 N7 Cu1 105.75(11) . . ?
C8 N7 Cu1 105.25(11) . . ?
C6 N7 Cu1 110.55(11) . . ?
C72 O71 Cu1 112.78(11) . . ?
C72 O71 H71 108(2) . . ?
Cu1 O71 H71 110(2) . . ?
F13B P1 F15B 98.3(9) . . ?
F13B P1 F16B 95.5(9) . . ?
F15B P1 F16B 95.1(9) . . ?
F13B P1 F14A 117.5(8) . . ?
F15B P1 F14A 120.9(7) . . ?
F16B P1 F14A 123.7(8) . . ?
F13B P1 F15A 37.1(8) . . ?
F15B P1 F15A 135.3(7) . . ?
F16B P1 F15A 88.1(7) . . ?
F14A P1 F15A 92.63(15) . . ?
F13B P1 F13A 114.8(8) . . ?
F15B P1 F13A 113.7(7) . . ?
F16B P1 F13A 30.7(7) . . ?
F14A P1 F13A 93.01(13) . . ?
F15A P1 F13A 90.98(11) . . ?
F13B P1 F14B 91.5(8) . . ?
F15B P1 F14B 90.7(8) . . ?
F16B P1 F14B 170.1(10) . . ?
F14A P1 F14B 46.5(7) . . ?
F15A P1 F14B 93.3(7) . . ?
F13A P1 F14B 139.4(7) . . ?
F13B P1 F12A 139.4(8) . . ?
F15B P1 F12A 41.2(7) . . ?
F16B P1 F12A 91.8(7) . . ?
F14A P1 F12A 90.27(12) . . ?
F15A P1 F12A 176.52(15) . . ?
F13A P1 F12A 90.79(10) . . ?
F14B P1 F12A 87.3(7) . . ?
F13B P1 F16A 64.9(8) . . ?
F15B P1 F16A 64.7(7) . . ?
F16B P1 F16A 147.6(8) . . ?
F14A P1 F16A 88.75(14) . . ?
F15A P1 F16A 89.65(12) . . ?
F13A P1 F16A 178.10(12) . . ?
F14B P1 F16A 42.3(7) . . ?
F12A P1 F16A 88.49(10) . . ?
F13B P1 F11A 63.8(8) . . ?
F15B P1 F11A 57.0(7) . . ?
F16B P1 F11A 57.3(8) . . ?
F14A P1 F11A 177.82(12) . . ?
F15A P1 F11A 89.32(14) . . ?
F13A P1 F11A 87.91(9) . . ?
F14B P1 F11A 132.4(7) . . ?
F12A P1 F11A 87.75(10) . . ?
F16A P1 F11A 90.30(12) . . ?
F13B P1 F11B 173.6(10) . . ?
F15B P1 F11B 87.4(8) . . ?
F16B P1 F11B 86.8(8) . . ?
F14A P1 F11B 56.6(7) . . ?
F15A P1 F11B 137.3(7) . . ?
F13A P1 F11B 64.9(7) . . ?
F14B P1 F11B 85.5(8) . . ?
F12A P1 F11B 46.2(7) . . ?
F16A P1 F11B 115.6(7) . . ?
F11A P1 F11B 122.2(7) . . ?
F13B P1 F12B 88.5(8) . . ?
F15B P1 F12B 171.6(9) . . ?
F16B P1 F12B 89.1(8) . . ?
F14A P1 F12B 51.0(7) . . ?
F15A P1 F12B 52.0(7) . . ?
F13A P1 F12B 67.3(7) . . ?
F14B P1 F12B 84.1(8) . . ?
F12A P1 F12B 131.5(7) . . ?
F16A P1 F12B 114.5(7) . . ?
F11A P1 F12B 131.1(7) . . ?
F11B P1 F12B 85.5(8) . . ?
 
