#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2003-07-31 at 17:36:48
#  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  : ljf101 dreduc gaussian sortav struct
 
 
data_ljf101
 
_audit_creation_date            2003-07-31T17:36:48-00:00
_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                'C16 H32 Cl5 Co N4, F6 P'
_chemical_formula_sum                   'C16 H32 Cl5 Co F6 N4 P'
_chemical_formula_weight                661.61
_chemical_compound_source               'synthesis as described'
_chemical_absolute_configuration        ad
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  orthorhombic
_symmetry_space_group_name_H-M          'P 21 21 21'
_symmetry_space_group_name_Hall         'P 2ac 2ab'
_symmetry_Int_Tables_number             19
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
 
_cell_length_a                          8.82030(10)
_cell_length_b                          14.1553(2)
_cell_length_c                          21.0638(4)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            2629.90(7)
_cell_formula_units_Z                   4
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           3361
_cell_measurement_theta_min             2
_cell_measurement_theta_max             27.485
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              needle
_exptl_crystal_colour                   purple
_exptl_crystal_size_max                 0.47
_exptl_crystal_size_mid                 0.13
_exptl_crystal_size_min                 0.11
_exptl_crystal_density_diffrn           1.671
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1348
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
0 -1 1 0.045
0 1 -1 0.063
0 -1 -1 0.068
2 -1 0 0.25
-19 -2 -1 0.219
0 1 1 0.06
 
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           1.278
_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         0.745
_exptl_absorpt_correction_T_max         0.894
 
#----------------------------------------------------------------------------#
#                   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             0.252267E-1
_diffrn_orient_matrix_ub_12             -0.279805E-1
_diffrn_orient_matrix_ub_13             0.42293E-1
_diffrn_orient_matrix_ub_21             0.101936
_diffrn_orient_matrix_ub_22             -0.190696E-1
_diffrn_orient_matrix_ub_23             -0.16359E-1
_diffrn_orient_matrix_ub_31             0.42737E-1
_diffrn_orient_matrix_ub_32             0.620012E-1
_diffrn_orient_matrix_ub_33             0.140549E-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         0.0382
_diffrn_reflns_av_unetI/netI            0.0338
_diffrn_reflns_number                   5999
_diffrn_reflns_limit_h_min              -11
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min              -18
_diffrn_reflns_limit_k_max              17
_diffrn_reflns_limit_l_min              -27
_diffrn_reflns_limit_l_max              27
_diffrn_reflns_theta_min                2.41
_diffrn_reflns_theta_max                27.51
_diffrn_reflns_theta_full               27.51
_diffrn_measured_fraction_theta_full
                                        0.997
_diffrn_measured_fraction_theta_max
                                        0.997
_reflns_number_total                    5999
_reflns_number_gt                       5474
_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)+(0.0146P)²+1.3411P] 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                5999
_refine_ls_number_parameters            362
_refine_ls_number_restraints            34
_refine_ls_R_factor_all                 0.0347
_refine_ls_R_factor_gt                  0.0279
_refine_ls_wR_factor_ref                0.0544
_refine_ls_wR_factor_gt                 0.0523
_refine_ls_goodness_of_fit_ref          1.026
_refine_ls_restrained_S_all             1.032
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack          0.002(10)
_refine_diff_density_max                0.243
_refine_diff_density_min                -0.272
_refine_diff_density_rms                0.051
 
#----------------------------------------------------------------------------#
#                   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
Co Co 0.3494 0.9721 '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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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
Co Co 0.76747(3) 0.06909(2) 0.568316(13) 0.01774(7) Uani 1 1 d . . .
Cl1 Cl 0.33635(7) 0.13447(6) 0.76224(3) 0.04417(18) Uani 1 1 d . . .
Cl Cl 0.60624(7) 0.17677(4) 0.52825(3) 0.03198(14) Uani 1 1 d . A .
Cl4 Cl 1.03472(9) 0.40589(4) 0.65468(3) 0.04326(17) Uani 1 1 d . . .
Cl7 Cl 1.01266(9) 0.15733(5) 0.33104(3) 0.04103(17) Uani 1 1 d . . .
Cl10 Cl 0.32617(7) -0.12429(5) 0.42251(3) 0.03520(15) Uani 1 1 d . . .
N1 N 0.6981(2) 0.03329(12) 0.66318(9) 0.0217(4) Uani 1 1 d . A 1
N4 N 0.9621(2) 0.12746(13) 0.61485(9) 0.0251(4) Uani 1 1 d . A 1
N7 N 0.9329(2) 0.02535(14) 0.49892(9) 0.0246(4) Uani 1 1 d . A 1
N10 N 0.67060(19) -0.06631(13) 0.54578(8) 0.0215(4) Uani 1 1 d . A 1
C2 C 0.8212(3) 0.0702(2) 0.70698(11) 0.0235(6) Uani 0.894(4) 1 d P A 1
H2A H 0.794 0.1345 0.7215 0.028 Uiso 1 1 calc R A 1
H2B H 0.8283 0.029 0.7448 0.028 Uiso 1 1 calc R A 1
C3 C 0.9730(3) 0.0733(2) 0.67403(12) 0.0236(6) Uani 0.894(4) 1 d P A 1
H3A H 1.049 0.1029 0.7024 0.028 Uiso 1 1 calc R A 1
H3B H 1.007 0.0081 0.6645 0.028 Uiso 1 1 calc R A 1
C5 C 1.0996(3) 0.10877(19) 0.57272(15) 0.0234(6) Uani 0.894(4) 1 d P A 1
H5A H 1.1154 0.163 0.5438 0.028 Uiso 1 1 calc R A 1
H5B H 1.1913 0.102 0.5995 0.028 Uiso 1 1 calc R A 1
C6 C 1.0767(3) 0.01962(19) 0.53408(12) 0.0222(6) Uani 0.894(4) 1 d P A 1
H6A H 1.1619 0.0118 0.5039 0.027 Uiso 1 1 calc R A 1
H6B H 1.0751 -0.0359 0.5626 0.027 Uiso 1 1 calc R A 1
C8 C 0.8887(3) -0.07185(18) 0.47421(12) 0.0224(6) Uani 0.894(4) 1 d P A 1
H8A H 0.8271 -0.065 0.4352 0.027 Uiso 1 1 calc R A 1
H8B H 0.9812 -0.108 0.4633 0.027 Uiso 1 1 calc R A 1
C9 C 0.7994(3) -0.12456(17) 0.52373(13) 0.0214(6) Uani 0.894(4) 1 d P A 1
H9A H 0.761 -0.1845 0.5056 0.026 Uiso 1 1 calc R A 1
H9B H 0.8659 -0.1401 0.5601 0.026 Uiso 1 1 calc R A 1
C11 C 0.6075(3) -0.10737(19) 0.60693(12) 0.0241(6) Uani 0.894(4) 1 d P A 1
H11A H 0.4991 -0.0903 0.611 0.029 Uiso 1 1 calc R A 1
H11B H 0.6149 -0.1771 0.6056 0.029 Uiso 1 1 calc R A 1
C12 C 0.6939(3) -0.07046(17) 0.66388(12) 0.0225(6) Uani 0.894(4) 1 d P A 1
H12A H 0.6444 -0.0925 0.7034 0.027 Uiso 1 1 calc R A 1
H12B H 0.7987 -0.0955 0.6632 0.027 Uiso 1 1 calc R A 1
C100 C 0.5532(2) 0.08011(17) 0.67915(10) 0.0244(5) Uani 1 1 d . A 1
H10A H 0.4743 0.0578 0.6493 0.029 Uiso 1 1 calc R A 1
H10B H 0.565 0.149 0.6728 0.029 Uiso 1 1 calc R A 1
C101 C 0.4988(3) 0.06267(19) 0.74646(11) 0.0338(6) Uani 1 1 d . A 1
H10C H 0.5807 0.0782 0.7769 0.041 Uiso 1 1 calc R A 1
H10D H 0.4724 -0.0048 0.7518 0.041 Uiso 1 1 calc R A 1
C102 C 0.5460(3) -0.05631(17) 0.49881(11) 0.0255(5) Uani 1 1 d . A 1
H10E H 0.5866 -0.0248 0.4604 0.031 Uiso 1 1 calc R A 1
H10F H 0.4671 -0.0146 0.517 0.031 Uiso 1 1 calc R A 1
C103 C 0.4726(3) -0.14852(18) 0.47912(11) 0.0301(5) Uani 1 1 d . A 1
H10G H 0.429 -0.1804 0.5167 0.036 Uiso 1 1 calc R A 1
H10H H 0.5494 -0.1909 0.4601 0.036 Uiso 1 1 calc R A 1
C400 C 0.9418(3) 0.23130(16) 0.62279(10) 0.0236(5) Uani 1 1 d . A 1
H40A H 0.8467 0.2425 0.6466 0.028 Uiso 1 1 calc R A 1
H40B H 0.9295 0.2601 0.5803 0.028 Uiso 1 1 calc R A 1
C401 C 1.0706(3) 0.28141(17) 0.65694(13) 0.0343(6) Uani 1 1 d . A 1
H40C H 1.1682 0.2671 0.6358 0.041 Uiso 1 1 calc R A 1
H40D H 1.0765 0.2595 0.7015 0.041 Uiso 1 1 calc R A 1
C700 C 0.9310(3) 0.09504(15) 0.44633(10) 0.0227(5) Uani 1 1 d . A 1
H70A H 0.9411 0.1592 0.4646 0.027 Uiso 1 1 calc R A 1
H70B H 0.8312 0.0917 0.4249 0.027 Uiso 1 1 calc R A 1
C701 C 1.0546(3) 0.08136(18) 0.39677(11) 0.0317(6) Uani 1 1 d . A 1
H70C H 1.0572 0.0147 0.3826 0.038 Uiso 1 1 calc R A 1
H70D H 1.1548 0.0975 0.415 0.038 Uiso 1 1 calc R A 1
C2A C 0.815(2) 0.0121(17) 0.7015(10) 0.019(3) Uiso 0.106(4) 1 d P A 2
C3A C 0.912(3) 0.0999(16) 0.6976(11) 0.019(3) Uiso 0.106(4) 1 d P A 2
C5A C 1.089(2) 0.0839(15) 0.6097(11) 0.019(3) Uiso 0.106(4) 1 d P A 2
C6A C 1.090(2) 0.0798(19) 0.5404(12) 0.019(3) Uiso 0.106(4) 1 d P A 2
C8A C 0.956(3) -0.0551(16) 0.5013(10) 0.019(3) Uiso 0.106(4) 1 d P A 2
C9A C 0.804(3) -0.0969(16) 0.4895(12) 0.019(3) Uiso 0.106(4) 1 d P A 2
C11A C 0.684(3) -0.1226(16) 0.5951(11) 0.019(3) Uiso 0.106(4) 1 d P A 2
C12A C 0.611(3) -0.0725(16) 0.6489(10) 0.019(3) Uiso 0.106(4) 1 d P A 2
P P 0.20617(6) 0.79174(4) 0.66189(3) 0.02453(13) Uani 1 1 d D . .
F1 F 0.0414(7) 0.8213(5) 0.6415(5) 0.044(2) Uani 0.42(2) 1 d PD B 3
F2 F 0.3724(6) 0.7642(5) 0.6839(3) 0.0458(19) Uani 0.42(2) 1 d PD B 3
F3 F 0.1556(9) 0.7918(5) 0.7337(2) 0.049(2) Uani 0.42(2) 1 d PD B 3
F4 F 0.2588(8) 0.7916(6) 0.5907(3) 0.052(2) Uani 0.42(2) 1 d PD B 3
F1A F 0.0333(5) 0.8213(5) 0.6616(7) 0.066(2) Uani 0.58(2) 1 d PD B 4
F2A F 0.3761(5) 0.7617(4) 0.6571(9) 0.108(4) Uani 0.58(2) 1 d PD B 4
F3A F 0.2051(17) 0.7836(5) 0.7352(2) 0.076(3) Uani 0.58(2) 1 d PD B 4
F4A F 0.2018(19) 0.8013(4) 0.5856(2) 0.082(3) Uani 0.58(2) 1 d PD B 4
F5 F 0.25248(17) 0.90088(9) 0.66606(7) 0.0398(3) Uani 1 1 d D B .
F6 F 0.15971(18) 0.68304(10) 0.65591(7) 0.0440(4) Uani 1 1 d D B .
 
 
 
#----------------------------------------------------------------------------#
#                   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
Co N4 2.1426(19) . ?
Co N1 2.1503(18) . ?
Co N10 2.1515(18) . ?
Co N7 2.1565(19) . ?
Co Cl 2.2490(6) . ?
Cl1 C101 1.788(3) . ?
Cl4 C401 1.791(2) . ?
Cl7 C701 1.792(2) . ?
Cl10 C103 1.791(2) . ?
N1 C12 1.469(3) . ?
N1 C100 1.479(3) . ?
N1 C2 1.518(3) . ?
N4 C3 1.467(3) . ?
N4 C400 1.490(3) . ?
N4 C5 1.526(3) . ?
N7 C6 1.471(3) . ?
N7 C700 1.483(3) . ?
N7 C8 1.522(3) . ?
N10 C9 1.478(3) . ?
N10 C102 1.486(3) . ?
N10 C11 1.519(3) . ?
C2 C3 1.509(4) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C5 C6 1.515(4) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C8 C9 1.505(4) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C11 C12 1.514(4) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C100 C101 1.517(3) . ?
C100 H10A 0.99 . ?
C100 H10B 0.99 . ?
C101 H10C 0.99 . ?
C101 H10D 0.99 . ?
C102 C103 1.515(3) . ?
C102 H10E 0.99 . ?
C102 H10F 0.99 . ?
C103 H10G 0.99 . ?
C103 H10H 0.99 . ?
C400 C401 1.520(3) . ?
C400 H40A 0.99 . ?
C400 H40B 0.99 . ?
C401 H40C 0.99 . ?
C401 H40D 0.99 . ?
C700 C701 1.522(3) . ?
C700 H70A 0.99 . ?
C700 H70B 0.99 . ?
C701 H70C 0.99 . ?
C701 H70D 0.99 . ?
C2A C3A 1.51(3) . ?
C5A C6A 1.46(3) . ?
C8A C9A 1.48(3) . ?
C11A C12A 1.48(3) . ?
P F3A 1.549(4) . ?
P F2A 1.561(4) . ?
P F4 1.570(5) . ?
P F1 1.572(5) . ?
P F3 1.577(5) . ?
P F1A 1.581(5) . ?
P F2 1.586(5) . ?
P F6 1.5972(15) . ?
P F5 1.6004(14) . ?
P F4A 1.613(5) . ?
 
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 Co N1 83.90(7) . . ?
N4 Co N10 139.70(7) . . ?
N1 Co N10 83.22(7) . . ?
N4 Co N7 83.02(8) . . ?
N1 Co N7 139.01(7) . . ?
N10 Co N7 82.15(7) . . ?
N4 Co Cl 114.64(5) . . ?
N1 Co Cl 109.18(5) . . ?
N10 Co Cl 105.66(5) . . ?
N7 Co Cl 111.60(5) . . ?
C12 N1 C100 115.09(19) . . ?
C12 N1 C2 110.86(19) . . ?
C100 N1 C2 109.02(18) . . ?
C12 N1 Co 104.60(13) . . ?
C100 N1 Co 110.59(13) . . ?
C2 N1 Co 106.27(13) . . ?
C3 N4 C400 115.36(19) . . ?
C3 N4 C5 110.57(19) . . ?
C400 N4 C5 109.40(18) . . ?
C3 N4 Co 103.86(14) . . ?
C400 N4 Co 109.58(14) . . ?
C5 N4 Co 107.70(14) . . ?
C6 N7 C700 115.01(19) . . ?
C6 N7 C8 110.07(19) . . ?
C700 N7 C8 110.06(18) . . ?
C6 N7 Co 104.95(14) . . ?
C700 N7 Co 107.89(13) . . ?
C8 N7 Co 108.54(14) . . ?
C9 N10 C102 114.34(18) . . ?
C9 N10 C11 109.54(19) . . ?
C102 N10 C11 109.29(17) . . ?
C9 N10 Co 105.13(13) . . ?
C102 N10 Co 110.85(14) . . ?
C11 N10 Co 107.42(14) . . ?
C3 C2 N1 111.42(19) . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
N1 C2 H2B 109.3 . . ?
H2A C2 H2B 108 . . ?
N4 C3 C2 110.3(2) . . ?
N4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
N4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C6 C5 N4 110.54(19) . . ?
C6 C5 H5A 109.5 . . ?
N4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
N4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N7 C6 C5 109.8(2) . . ?
N7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N7 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C9 C8 N7 110.21(19) . . ?
C9 C8 H8A 109.6 . . ?
N7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N10 C9 C8 110.1(2) . . ?
N10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C12 C11 N10 110.8(2) . . ?
C12 C11 H11A 109.5 . . ?
N10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N1 C12 C11 110.5(2) . . ?
N1 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N1 C100 C101 114.38(19) . . ?
N1 C100 H10A 108.7 . . ?
C101 C100 H10A 108.7 . . ?
N1 C100 H10B 108.7 . . ?
C101 C100 H10B 108.7 . . ?
H10A C100 H10B 107.6 . . ?
C100 C101 Cl1 109.54(17) . . ?
C100 C101 H10C 109.8 . . ?
Cl1 C101 H10C 109.8 . . ?
C100 C101 H10D 109.8 . . ?
Cl1 C101 H10D 109.8 . . ?
H10C C101 H10D 108.2 . . ?
N10 C102 C103 114.61(19) . . ?
N10 C102 H10E 108.6 . . ?
C103 C102 H10E 108.6 . . ?
N10 C102 H10F 108.6 . . ?
C103 C102 H10F 108.6 . . ?
H10E C102 H10F 107.6 . . ?
C102 C103 Cl10 108.99(17) . . ?
C102 C103 H10G 109.9 . . ?
Cl10 C103 H10G 109.9 . . ?
C102 C103 H10H 109.9 . . ?
Cl10 C103 H10H 109.9 . . ?
H10G C103 H10H 108.3 . . ?
N4 C400 C401 115.04(19) . . ?
N4 C400 H40A 108.5 . . ?
C401 C400 H40A 108.5 . . ?
N4 C400 H40B 108.5 . . ?
C401 C400 H40B 108.5 . . ?
H40A C400 H40B 107.5 . . ?
C400 C401 Cl4 108.33(18) . . ?
C400 C401 H40C 110 . . ?
Cl4 C401 H40C 110 . . ?
C400 C401 H40D 110 . . ?
Cl4 C401 H40D 110 . . ?
H40C C401 H40D 108.4 . . ?
N7 C700 C701 114.78(19) . . ?
N7 C700 H70A 108.6 . . ?
C701 C700 H70A 108.6 . . ?
N7 C700 H70B 108.6 . . ?
C701 C700 H70B 108.6 . . ?
H70A C700 H70B 107.5 . . ?
C700 C701 Cl7 107.80(17) . . ?
C700 C701 H70C 110.1 . . ?
Cl7 C701 H70C 110.1 . . ?
C700 C701 H70D 110.1 . . ?
Cl7 C701 H70D 110.1 . . ?
H70C C701 H70D 108.5 . . ?
F3A P F2A 92.8(4) . . ?
F3A P F4 162.6(5) . . ?
F2A P F4 69.8(6) . . ?
F3A P F1 106.7(6) . . ?
F2A P F1 160.4(7) . . ?
F4 P F1 90.7(4) . . ?
F3A P F3 16.6(6) . . ?
F2A P F3 109.5(6) . . ?
F4 P F3 179.2(4) . . ?
F1 P F3 90.0(4) . . ?
F3A P F1A 91.0(3) . . ?
F2A P F1A 176.0(4) . . ?
F4 P F1A 106.4(5) . . ?
F1 P F1A 15.6(6) . . ?
F3 P F1A 74.4(5) . . ?
F3A P F2 72.3(5) . . ?
F2A P F2 20.7(6) . . ?
F4 P F2 90.3(3) . . ?
F1 P F2 178.4(4) . . ?
F3 P F2 89.0(3) . . ?
F1A P F2 163.3(5) . . ?
F3A P F6 90.3(2) . . ?
F2A P F6 88.8(2) . . ?
F4 P F6 90.0(3) . . ?
F1 P F6 89.9(3) . . ?
F3 P F6 90.2(3) . . ?
F1A P F6 90.4(3) . . ?
F2 P F6 91.3(3) . . ?
F3A P F5 91.1(2) . . ?
F2A P F5 91.2(2) . . ?
F4 P F5 88.7(3) . . ?
F1 P F5 89.7(3) . . ?
F3 P F5 91.1(3) . . ?
F1A P F5 89.5(2) . . ?
F2 P F5 89.2(3) . . ?
F6 P F5 178.61(9) . . ?
F3A P F4A 178.2(4) . . ?
F2A P F4A 89.0(3) . . ?
F4 P F4A 19.2(6) . . ?
F1 P F4A 71.5(6) . . ?
F3 P F4A 161.6(6) . . ?
F1A P F4A 87.2(3) . . ?
F2 P F4A 109.5(6) . . ?
F6 P F4A 89.77(19) . . ?
F5 P F4A 88.84(19) . . ?
 
