 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2000-12-10 at 14:20:10
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.1
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : ljf032 dreduc struct sortav
 
 
data_ljf032
 
_audit_creation_date            2000-12-10T14:20:10-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.1
_audit_conform_dict_location    ftp://ftp.iucr.org/cifdics/cif_core.dic
_publ_requested_category        FM
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C24 H28 Cl2 N2 Ni'
_chemical_formula_structural            'C24 H28 Cl2 N2 Ni'
_chemical_formula_sum                   'C24 H28 Cl2 N2 Ni'
_chemical_formula_weight                474.09
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
 
_cell_length_a                          10.4341(3)
_cell_length_b                          32.1871(12)
_cell_length_c                          13.6957(6)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            4599.6(3)
_cell_formula_units_Z                   8
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           213607
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             27.485
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   yellow-brown
_exptl_crystal_size_max                 0.35
_exptl_crystal_size_mid                 0.15
_exptl_crystal_size_min                 0.05
_exptl_crystal_density_diffrn           1.369
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1984
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           1.089
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min         0.743
_exptl_absorpt_correction_T_max         0.934
 
#----------------------------------------------------------------------------#
#                   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_detector_area_resol_mean        9
_diffrn_orient_matrix_type              'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11             -0.454376E-1
_diffrn_orient_matrix_ub_12             -0.843306E-1
_diffrn_orient_matrix_ub_13             0.30008E-2
_diffrn_orient_matrix_ub_21             -0.196856E-1
_diffrn_orient_matrix_ub_22             0.113604E-1
_diffrn_orient_matrix_ub_23             0.211816E-1
_diffrn_orient_matrix_ub_31             -0.446382E-1
_diffrn_orient_matrix_ub_32             0.221522E-1
_diffrn_orient_matrix_ub_33             -0.533666E-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_number                   20226
_diffrn_reflns_av_R_equivalents         0.0373
_diffrn_reflns_av_unetI/netI            0.0849
_diffrn_reflns_limit_h_min              -11
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min              -41
_diffrn_reflns_limit_k_max              41
_diffrn_reflns_limit_l_min              -17
_diffrn_reflns_limit_l_max              11
_diffrn_reflns_theta_min                2.94
_diffrn_reflns_theta_max                27.46
_diffrn_reflns_theta_full               25
_diffrn_measured_fraction_theta_full
                                        0.968
_diffrn_measured_fraction_theta_max
                                        0.951
_reflns_number_total                    9939
_reflns_number_gt                       7195
_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_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)+(0.0000P)²+4.5579P] 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                9939
_refine_ls_number_parameters            531
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0955
_refine_ls_R_factor_gt                  0.057
_refine_ls_wR_factor_ref                0.1077
_refine_ls_wR_factor_gt                 0.0958
_refine_ls_goodness_of_fit_ref          1.065
_refine_ls_restrained_S_all             1.065
_refine_ls_shift/su_max                 0.002
_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          -0.009(15)
_refine_diff_density_max                0.465
_refine_diff_density_min                -0.3
_refine_diff_density_rms                0.065
 
#----------------------------------------------------------------------------#
#                   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
Ni Ni 0.3393 1.1124 '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'
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
Ni1 Ni 0.96236(6) 0.814855(16) 0.82905(4) 0.03288(14) Uani 1 1 d ' ' ' ' ' '
Cl11 Cl 0.77921(14) 0.84701(4) 0.85672(10) 0.0516(4) Uani 1 1 d ' ' ' ' ' '
Cl12 Cl 1.15173(15) 0.84343(5) 0.80836(12) 0.0678(5) Uani 1 1 d ' ' ' ' ' '
N11 N 0.9373(4) 0.76963(11) 0.7326(3) 0.0326(9) Uani 1 1 d ' ' ' ' ' '
N11A N 0.9817(4) 0.76762(11) 0.9202(3) 0.0316(9) Uani 1 1 d ' ' ' ' ' '
C12 C 0.9187(5) 0.77440(14) 0.6365(4) 0.0339(11) Uani 1 1 d ' ' ' ' ' '
C12A C 0.9975(4) 0.77025(14) 1.0167(3) 0.0344(11) Uani 1 1 d ' ' ' ' ' '
C13 C 0.9190(5) 0.74084(14) 0.5713(3) 0.0348(11) Uani 1 1 d ' ' ' ' ' '
C13A C 0.9940(5) 0.73508(14) 1.0782(3) 0.0373(12) Uani 1 1 d ' ' ' ' ' '
C14 C 0.9386(5) 0.70152(15) 0.6101(3) 0.0415(13) Uani 1 1 d ' ' ' ' ' '
H14 H 0.9419 0.678 0.5682 0.05 Uiso 1 1 calc R ' ' ' '
C14A C 0.9762(6) 0.69721(14) 1.0339(4) 0.0465(13) Uani 1 1 d ' ' ' ' ' '
H14A H 0.9716 0.6729 1.0731 0.056 Uiso 1 1 calc R ' ' ' '
C15 C 0.9535(5) 0.69647(14) 0.7100(3) 0.0400(12) Uani 1 1 d ' ' ' ' ' '
H15 H 0.9644 0.6695 0.7366 0.048 Uiso 1 1 calc R ' ' ' '
C15A C 0.9647(5) 0.69374(13) 0.9340(3) 0.0405(12) Uani 1 1 d ' ' ' ' ' '
H15A H 0.9552 0.6672 0.9044 0.049 Uiso 1 1 calc R ' ' ' '
C16 C 0.9524(5) 0.73072(13) 0.7706(3) 0.0322(10) Uani 1 1 d ' ' ' ' ' '
C16A C 0.9673(5) 0.72959(13) 0.8771(3) 0.0322(10) Uani 1 1 d ' ' ' ' ' '
C17 C 0.9025(5) 0.74996(14) 0.4640(3) 0.0403(12) Uani 1 1 d ' ' ' ' ' '
H17A H 0.8317 0.7328 0.4375 0.048 Uiso 1 1 calc R ' ' ' '
H17B H 0.982 0.7426 0.4286 0.048 Uiso 1 1 calc R ' ' ' '
C17A C 1.0072(5) 0.74234(14) 1.1865(4) 0.0490(14) Uani 1 1 d ' ' ' ' ' '
H17C H 1.0805 0.726 1.2117 0.059 Uiso 1 1 calc R ' ' ' '
H17D H 0.9288 0.7326 1.2201 0.059 Uiso 1 1 calc R ' ' ' '
C18 C 0.8723(5) 0.79623(15) 0.4483(3) 0.0388(12) Uani 1 1 d ' ' ' ' ' '
H18 H 0.8529 0.8044 0.3794 0.047 Uiso 1 1 calc R ' ' ' '
C18A C 1.0284(5) 0.78835(14) 1.2089(3) 0.0399(11) Uani 1 1 d ' ' ' ' ' '
H18A H 1.0421 0.7953 1.2793 0.048 Uiso 1 1 calc R ' ' ' '
C19 C 0.9732(5) 0.82369(14) 0.5013(3) 0.0377(11) Uani 1 1 d ' ' ' ' ' '
C19A C 0.9311(5) 0.81654(15) 1.1533(3) 0.0388(12) Uani 1 1 d ' ' ' ' ' '
C20 C 0.8904(5) 0.81646(14) 0.5949(3) 0.0362(11) Uani 1 1 d ' ' ' ' ' '
H20 H 0.8859 0.84 0.6424 0.043 Uiso 1 1 calc R ' ' ' '
C20A C 1.0216(5) 0.81155(14) 1.0638(3) 0.0365(11) Uani 1 1 d ' ' ' ' ' '
H20A H 1.0292 0.836 1.0191 0.044 Uiso 1 1 calc R ' ' ' '
C21 C 0.7746(5) 0.81118(15) 0.5252(3) 0.0391(12) Uani 1 1 d ' ' ' ' ' '
H21A H 0.7124 0.7897 0.5459 0.047 Uiso 1 1 calc R ' ' ' '
H21B H 0.7309 0.8375 0.5081 0.047 Uiso 1 1 calc R ' ' ' '
C21A C 1.1313(5) 0.80498(17) 1.1374(4) 0.0455(13) Uani 1 1 d ' ' ' ' ' '
H21C H 1.1733 0.831 1.1591 0.055 Uiso 1 1 calc R ' ' ' '
H21D H 1.1952 0.784 1.117 0.055 Uiso 1 1 calc R ' ' ' '
C191 C 0.9690(6) 0.86936(14) 0.4681(3) 0.0439(12) Uani 1 1 d ' ' ' ' ' '
H19A H 1.0128 0.8868 0.5164 0.066 Uiso 1 1 calc R ' ' ' '
H19B H 0.8795 0.8783 0.462 0.066 Uiso 1 1 calc R ' ' ' '
H19C H 1.0118 0.8721 0.4047 0.066 Uiso 1 1 calc R ' ' ' '
C192 C 1.1124(5) 0.80959(16) 0.5036(4) 0.0442(13) Uani 1 1 d ' ' ' ' ' '
H19D H 1.151 0.8137 0.4391 0.066 Uiso 1 1 calc R ' ' ' '
H19E H 1.1162 0.7801 0.5211 0.066 Uiso 1 1 calc R ' ' ' '
H19F H 1.1595 0.8259 0.5521 0.066 Uiso 1 1 calc R ' ' ' '
C193 C 0.7916(5) 0.80208(16) 1.1430(4) 0.0484(14) Uani 1 1 d ' ' ' ' ' '
H19G H 0.7469 0.8058 1.2054 0.073 Uiso 1 1 calc R ' ' ' '
H19H H 0.7899 0.7727 1.1247 0.073 Uiso 1 1 calc R ' ' ' '
H19I H 0.7487 0.8185 1.0924 0.073 Uiso 1 1 calc R ' ' ' '
C194 C 0.9314(5) 0.86145(15) 1.1907(4) 0.0489(14) Uani 1 1 d ' ' ' ' ' '
H19J H 0.8768 0.8635 1.2487 0.073 Uiso 1 1 calc R ' ' ' '
H19K H 0.8984 0.8799 1.1397 0.073 Uiso 1 1 calc R ' ' ' '
H19L H 1.0191 0.8696 1.2075 0.073 Uiso 1 1 calc R ' ' ' '
Ni2 Ni 0.46288(6) 0.932631(15) 0.32522(4) 0.03218(14) Uani 1 1 d ' ' ' ' ' '
Cl21 Cl 0.28320(14) 0.90879(4) 0.26204(11) 0.0593(4) Uani 1 1 d ' ' ' ' ' '
Cl22 Cl 0.63547(13) 0.89636(4) 0.36486(10) 0.0467(3) Uani 1 1 d ' ' ' ' ' '
N31 N 0.4388(4) 0.97276(10) 0.4341(3) 0.0296(9) Uani 1 1 d ' ' ' ' ' '
N31A N 0.5216(4) 0.98313(10) 0.2549(3) 0.0322(9) Uani 1 1 d ' ' ' ' ' '
C32 C 0.4025(4) 0.96385(13) 0.5243(3) 0.0307(10) Uani 1 1 d ' ' ' ' ' '
C32A C 0.5687(4) 0.98462(13) 0.1639(3) 0.0327(10) Uani 1 1 d ' ' ' ' ' '
C33 C 0.3955(5) 0.99376(14) 0.5988(3) 0.0341(11) Uani 1 1 d ' ' ' ' ' '
C33A C 0.6083(5) 1.02163(14) 0.1199(3) 0.0353(11) Uani 1 1 d ' ' ' ' ' '
C34 C 0.4228(5) 1.03479(14) 0.5741(3) 0.0378(12) Uani 1 1 d ' ' ' ' ' '
H34 H 0.4172 1.0561 0.622 0.045 Uiso 1 1 calc R ' ' ' '
C34A C 0.5990(5) 1.05764(13) 0.1769(4) 0.0395(11) Uani 1 1 d ' ' ' ' ' '
H34A H 0.6247 1.0835 0.1498 0.047 Uiso 1 1 calc R ' ' ' '
C35 C 0.4582(5) 1.04441(13) 0.4785(3) 0.0376(11) Uani 1 1 d ' ' ' ' ' '
H35 H 0.4756 1.0724 0.4606 0.045 Uiso 1 1 calc R ' ' ' '
C35A C 0.5537(5) 1.05641(13) 0.2711(3) 0.0360(11) Uani 1 1 d ' ' ' ' ' '
H35A H 0.5498 1.081 0.3094 0.043 Uiso 1 1 calc R ' ' ' '
C36 C 0.4678(5) 1.01284(12) 0.4097(3) 0.0312(10) Uani 1 1 d ' ' ' ' ' '
C36A C 0.5137(4) 1.01862(13) 0.3090(3) 0.0329(11) Uani 1 1 d ' ' ' ' ' '
C37 C 0.3626(5) 0.98009(14) 0.7011(4) 0.0428(13) Uani 1 1 d ' ' ' ' ' '
H37A H 0.2848 0.9949 0.7236 0.051 Uiso 1 1 calc R ' ' ' '
H37B H 0.4338 0.9872 0.7458 0.051 Uiso 1 1 calc R ' ' ' '
C37A C 0.6544(6) 1.02023(15) 0.0155(4) 0.0498(15) Uani 1 1 d ' ' ' ' ' '
H37C H 0.7417 1.0321 0.0115 0.06 Uiso 1 1 calc R ' ' ' '
H37D H 0.5971 1.0373 -0.026 0.06 Uiso 1 1 calc R ' ' ' '
C38 C 0.3387(4) 0.93257(14) 0.7034(3) 0.0364(11) Uani 1 1 d ' ' ' ' ' '
H38 H 0.3136 0.9209 0.7683 0.044 Uiso 1 1 calc R ' ' ' '
C38A C 0.6562(5) 0.97536(15) -0.0227(4) 0.0408(12) Uani 1 1 d ' ' ' ' ' '
H38A H 0.6896 0.9716 -0.0905 0.049 Uiso 1 1 calc R ' ' ' '
C39 C 0.4471(5) 0.90853(13) 0.6487(3) 0.0330(11) Uani 1 1 d ' ' ' ' ' '
C39A C 0.5260(5) 0.95342(13) 0.0003(3) 0.0364(11) Uani 1 1 d ' ' ' ' ' '
C40 C 0.3710(5) 0.91990(13) 0.5537(3) 0.0323(11) Uani 1 1 d ' ' ' ' ' '
H40 H 0.3713 0.8987 0.5003 0.039 Uiso 1 1 calc R ' ' ' '
C40A C 0.5825(5) 0.94588(14) 0.1044(4) 0.0399(12) Uani 1 1 d ' ' ' ' ' '
H40A H 0.5577 0.9193 0.1371 0.048 Uiso 1 1 calc R ' ' ' '
C41 C 0.2505(5) 0.92145(14) 0.6186(4) 0.0418(13) Uani 1 1 d ' ' ' ' ' '
H41A H 0.1892 0.9437 0.6008 0.05 Uiso 1 1 calc R ' ' ' '
H41B H 0.2066 0.8944 0.626 0.05 Uiso 1 1 calc R ' ' ' '
C41A C 0.7168(5) 0.94703(17) 0.0564(4) 0.0502(14) Uani 1 1 d ' ' ' ' ' '
H41C H 0.7467 0.9198 0.0317 0.06 Uiso 1 1 calc R ' ' ' '
H41D H 0.7833 0.9608 0.0965 0.06 Uiso 1 1 calc R ' ' ' '
C391 C 0.5855(5) 0.92277(15) 0.6555(3) 0.0405(12) Uani 1 1 d ' ' ' ' ' '
H39A H 0.6214 0.9143 0.7185 0.061 Uiso 1 1 calc R ' ' ' '
H39B H 0.5892 0.9531 0.6496 0.061 Uiso 1 1 calc R ' ' ' '
H39C H 0.6353 0.9101 0.6026 0.061 Uiso 1 1 calc R ' ' ' '
C392 C 0.4432(5) 0.86180(13) 0.6683(4) 0.0418(12) Uani 1 1 d ' ' ' ' ' '
H39D H 0.4944 0.8473 0.6189 0.063 Uiso 1 1 calc R ' ' ' '
H39E H 0.3543 0.852 0.6651 0.063 Uiso 1 1 calc R ' ' ' '
H39F H 0.4783 0.8561 0.7333 0.063 Uiso 1 1 calc R ' ' ' '
C393 C 0.4021(5) 0.97763(17) -0.0098(4) 0.0506(15) Uani 1 1 d ' ' ' ' ' '
H39G H 0.3844 0.9826 -0.0791 0.076 Uiso 1 1 calc R ' ' ' '
H39H H 0.4101 1.0043 0.0242 0.076 Uiso 1 1 calc R ' ' ' '
H39I H 0.3316 0.9616 0.0189 0.076 Uiso 1 1 calc R ' ' ' '
C394 C 0.5122(6) 0.91231(15) -0.0559(4) 0.0502(15) Uani 1 1 d ' ' ' ' ' '
H39J H 0.4425 0.8959 -0.0274 0.075 Uiso 1 1 calc R ' ' ' '
H39K H 0.5925 0.8966 -0.0517 0.075 Uiso 1 1 calc R ' ' ' '
H39L H 0.4928 0.9182 -0.1246 0.075 Uiso 1 1 calc R ' ' ' '
 
 
 
#----------------------------------------------------------------------------#
#                   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
Ni1 N11A 1.978(4) ' ' ?
Ni1 N11 1.983(4) ' ' ?
Ni1 Cl12 2.1979(16) ' ' ?
Ni1 Cl11 2.2061(15) ' ' ?
N11 C12 1.338(6) ' ' ?
N11 C16 1.366(5) ' ' ?
N11A C12A 1.334(5) ' ' ?
N11A C16A 1.368(6) ' ' ?
C12 C13 1.402(6) ' ' ?
C12 C20 1.498(6) ' ' ?
C12A C13A 1.412(6) ' ' ?
C12A C20A 1.499(6) ' ' ?
C13 C14 1.388(6) ' ' ?
C13 C17 1.508(6) ' ' ?
C13A C14A 1.374(7) ' ' ?
C13A C17A 1.508(7) ' ' ?
C14 C15 1.386(6) ' ' ?
C14 H14 0.95 ' ' ?
C14A C15A 1.378(6) ' ' ?
C14A H14A 0.95 ' ' ?
C15 C16 1.380(6) ' ' ?
C15 H15 0.95 ' ' ?
C15A C16A 1.393(6) ' ' ?
C15A H15A 0.95 ' ' ?
C16 C16A 1.467(6) ' ' ?
C17 C18 1.537(6) ' ' ?
C17 H17A 0.99 ' ' ?
C17 H17B 0.99 ' ' ?
C17A C18A 1.528(6) ' ' ?
C17A H17C 0.99 ' ' ?
C17A H17D 0.99 ' ' ?
C18 C21 1.543(7) ' ' ?
C18 C19 1.554(7) ' ' ?
C18 H18 1 ' ' ?
C18A C21A 1.549(7) ' ' ?
C18A C19A 1.560(6) ' ' ?
C18A H18A 1 ' ' ?
C19 C192 1.521(7) ' ' ?
C19 C191 1.539(6) ' ' ?
C19 C20 1.564(7) ' ' ?
C19A C194 1.533(6) ' ' ?
C19A C193 1.535(7) ' ' ?
C19A C20A 1.556(6) ' ' ?
C20 C21 1.550(7) ' ' ?
C20 H20 1 ' ' ?
C20A C21A 1.541(7) ' ' ?
C20A H20A 1 ' ' ?
C21 H21A 0.99 ' ' ?
C21 H21B 0.99 ' ' ?
C21A H21C 0.99 ' ' ?
C21A H21D 0.99 ' ' ?
C191 H19A 0.98 ' ' ?
C191 H19B 0.98 ' ' ?
C191 H19C 0.98 ' ' ?
C192 H19D 0.98 ' ' ?
C192 H19E 0.98 ' ' ?
C192 H19F 0.98 ' ' ?
C193 H19G 0.98 ' ' ?
C193 H19H 0.98 ' ' ?
C193 H19I 0.98 ' ' ?
C194 H19J 0.98 ' ' ?
C194 H19K 0.98 ' ' ?
C194 H19L 0.98 ' ' ?
Ni2 N31A 1.986(3) ' ' ?
Ni2 N31 1.989(3) ' ' ?
Ni2 Cl21 2.2028(15) ' ' ?
Ni2 Cl22 2.2136(14) ' ' ?
N31 C32 1.323(5) ' ' ?
N31 C36 1.366(5) ' ' ?
N31A C32A 1.341(5) ' ' ?
N31A C36A 1.364(5) ' ' ?
C32 C33 1.405(6) ' ' ?
C32 C40 1.507(6) ' ' ?
C32A C33A 1.397(6) ' ' ?
C32A C40A 1.497(6) ' ' ?
C33 C34 1.393(6) ' ' ?
C33 C37 1.508(7) ' ' ?
C33A C34A 1.400(6) ' ' ?
C33A C37A 1.510(7) ' ' ?
C34 C35 1.395(6) ' ' ?
C34 H34 0.95 ' ' ?
C34A C35A 1.375(6) ' ' ?
C34A H34A 0.95 ' ' ?
C35 C36 1.389(6) ' ' ?
C35 H35 0.95 ' ' ?
C35A C36A 1.387(6) ' ' ?
C35A H35A 0.95 ' ' ?
C36 C36A 1.473(6) ' ' ?
C37 C38 1.550(6) ' ' ?
C37 H37A 0.99 ' ' ?
C37 H37B 0.99 ' ' ?
C37A C38A 1.536(7) ' ' ?
C37A H37C 0.99 ' ' ?
C37A H37D 0.99 ' ' ?
C38 C41 1.524(6) ' ' ?
C38 C39 1.562(6) ' ' ?
C38 H38 1 ' ' ?
C38A C41A 1.551(7) ' ' ?
C38A C39A 1.563(7) ' ' ?
C38A H38A 1 ' ' ?
C39 C391 1.518(6) ' ' ?
C39 C392 1.528(6) ' ' ?
C39 C40 1.568(6) ' ' ?
C39A C393 1.516(7) ' ' ?
C39A C394 1.538(6) ' ' ?
C39A C40A 1.561(6) ' ' ?
C40 C41 1.541(6) ' ' ?
C40 H40 1 ' ' ?
C40A C41A 1.547(7) ' ' ?
C40A H40A 1 ' ' ?
C41 H41A 0.99 ' ' ?
C41 H41B 0.99 ' ' ?
C41A H41C 0.99 ' ' ?
C41A H41D 0.99 ' ' ?
C391 H39A 0.98 ' ' ?
C391 H39B 0.98 ' ' ?
C391 H39C 0.98 ' ' ?
C392 H39D 0.98 ' ' ?
C392 H39E 0.98 ' ' ?
C392 H39F 0.98 ' ' ?
C393 H39G 0.98 ' ' ?
C393 H39H 0.98 ' ' ?
C393 H39I 0.98 ' ' ?
C394 H39J 0.98 ' ' ?
C394 H39K 0.98 ' ' ?
C394 H39L 0.98 ' ' ?
 
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
N11A Ni1 N11 82.53(14) ' ' ' ' ?
N11A Ni1 Cl12 108.13(12) ' ' ' ' ?
N11 Ni1 Cl12 109.86(13) ' ' ' ' ?
N11A Ni1 Cl11 109.93(12) ' ' ' ' ?
N11 Ni1 Cl11 110.16(12) ' ' ' ' ?
Cl12 Ni1 Cl11 127.19(6) ' ' ' ' ?
C12 N11 C16 119.8(4) ' ' ' ' ?
C12 N11 Ni1 126.1(3) ' ' ' ' ?
C16 N11 Ni1 113.8(3) ' ' ' ' ?
C12A N11A C16A 119.9(4) ' ' ' ' ?
C12A N11A Ni1 126.1(3) ' ' ' ' ?
C16A N11A Ni1 113.8(3) ' ' ' ' ?
N11 C12 C13 122.5(4) ' ' ' ' ?
N11 C12 C20 120.4(4) ' ' ' ' ?
C13 C12 C20 117.0(4) ' ' ' ' ?
N11A C12A C13A 122.5(4) ' ' ' ' ?
N11A C12A C20A 120.2(4) ' ' ' ' ?
C13A C12A C20A 117.3(4) ' ' ' ' ?
C14 C13 C12 117.3(4) ' ' ' ' ?
C14 C13 C17 124.6(4) ' ' ' ' ?
C12 C13 C17 118.1(4) ' ' ' ' ?
C14A C13A C12A 116.8(4) ' ' ' ' ?
C14A C13A C17A 125.7(4) ' ' ' ' ?
C12A C13A C17A 117.4(4) ' ' ' ' ?
C15 C14 C13 120.1(4) ' ' ' ' ?
C15 C14 H14 119.9 ' ' ' ' ?
C13 C14 H14 119.9 ' ' ' ' ?
C13A C14A C15A 121.4(4) ' ' ' ' ?
C13A C14A H14A 119.3 ' ' ' ' ?
C15A C14A H14A 119.3 ' ' ' ' ?
C16 C15 C14 120.0(4) ' ' ' ' ?
C16 C15 H15 120 ' ' ' ' ?
C14 C15 H15 120 ' ' ' ' ?
C14A C15A C16A 119.2(4) ' ' ' ' ?
C14A C15A H15A 120.4 ' ' ' ' ?
C16A C15A H15A 120.4 ' ' ' ' ?
N11 C16 C15 120.2(4) ' ' ' ' ?
N11 C16 C16A 114.5(4) ' ' ' ' ?
C15 C16 C16A 125.3(4) ' ' ' ' ?
N11A C16A C15A 120.1(4) ' ' ' ' ?
N11A C16A C16 114.8(4) ' ' ' ' ?
C15A C16A C16 125.1(4) ' ' ' ' ?
C13 C17 C18 110.4(4) ' ' ' ' ?
C13 C17 H17A 109.6 ' ' ' ' ?
C18 C17 H17A 109.6 ' ' ' ' ?
C13 C17 H17B 109.6 ' ' ' ' ?
C18 C17 H17B 109.6 ' ' ' ' ?
H17A C17 H17B 108.1 ' ' ' ' ?
C13A C17A C18A 111.2(4) ' ' ' ' ?
C13A C17A H17C 109.4 ' ' ' ' ?
C18A C17A H17C 109.4 ' ' ' ' ?
C13A C17A H17D 109.4 ' ' ' ' ?
C18A C17A H17D 109.4 ' ' ' ' ?
H17C C17A H17D 108 ' ' ' ' ?
C17 C18 C21 110.0(4) ' ' ' ' ?
C17 C18 C19 110.3(4) ' ' ' ' ?
C21 C18 C19 87.3(4) ' ' ' ' ?
C17 C18 H18 115.3 ' ' ' ' ?
C21 C18 H18 115.3 ' ' ' ' ?
C19 C18 H18 115.3 ' ' ' ' ?
C17A C18A C21A 107.9(4) ' ' ' ' ?
C17A C18A C19A 111.8(4) ' ' ' ' ?
C21A C18A C19A 86.7(3) ' ' ' ' ?
C17A C18A H18A 115.6 ' ' ' ' ?
C21A C18A H18A 115.6 ' ' ' ' ?
C19A C18A H18A 115.6 ' ' ' ' ?
C192 C19 C191 108.6(4) ' ' ' ' ?
C192 C19 C18 119.1(4) ' ' ' ' ?
C191 C19 C18 112.7(4) ' ' ' ' ?
C192 C19 C20 117.7(4) ' ' ' ' ?
C191 C19 C20 111.6(4) ' ' ' ' ?
C18 C19 C20 85.6(4) ' ' ' ' ?
C194 C19A C193 108.6(4) ' ' ' ' ?
C194 C19A C20A 111.1(4) ' ' ' ' ?
C193 C19A C20A 118.2(4) ' ' ' ' ?
C194 C19A C18A 112.6(4) ' ' ' ' ?
C193 C19A C18A 119.1(4) ' ' ' ' ?
C20A C19A C18A 86.0(3) ' ' ' ' ?
C12 C20 C21 106.8(4) ' ' ' ' ?
C12 C20 C19 109.7(4) ' ' ' ' ?
C21 C20 C19 86.7(4) ' ' ' ' ?
C12 C20 H20 116.5 ' ' ' ' ?
C21 C20 H20 116.5 ' ' ' ' ?
C19 C20 H20 116.5 ' ' ' ' ?
C12A C20A C21A 106.5(4) ' ' ' ' ?
C12A C20A C19A 109.2(4) ' ' ' ' ?
C21A C20A C19A 87.1(3) ' ' ' ' ?
C12A C20A H20A 116.7 ' ' ' ' ?
C21A C20A H20A 116.7 ' ' ' ' ?
C19A C20A H20A 116.7 ' ' ' ' ?
C18 C21 C20 86.5(4) ' ' ' ' ?
C18 C21 H21A 114.2 ' ' ' ' ?
C20 C21 H21A 114.2 ' ' ' ' ?
C18 C21 H21B 114.2 ' ' ' ' ?
C20 C21 H21B 114.2 ' ' ' ' ?
H21A C21 H21B 111.4 ' ' ' ' ?
C20A C21A C18A 86.9(4) ' ' ' ' ?
C20A C21A H21C 114.2 ' ' ' ' ?
C18A C21A H21C 114.2 ' ' ' ' ?
C20A C21A H21D 114.2 ' ' ' ' ?
C18A C21A H21D 114.2 ' ' ' ' ?
H21C C21A H21D 111.3 ' ' ' ' ?
C19 C191 H19A 109.5 ' ' ' ' ?
C19 C191 H19B 109.5 ' ' ' ' ?
H19A C191 H19B 109.5 ' ' ' ' ?
C19 C191 H19C 109.5 ' ' ' ' ?
H19A C191 H19C 109.5 ' ' ' ' ?
H19B C191 H19C 109.5 ' ' ' ' ?
C19 C192 H19D 109.5 ' ' ' ' ?
C19 C192 H19E 109.5 ' ' ' ' ?
H19D C192 H19E 109.5 ' ' ' ' ?
C19 C192 H19F 109.5 ' ' ' ' ?
H19D C192 H19F 109.5 ' ' ' ' ?
H19E C192 H19F 109.5 ' ' ' ' ?
C19A C193 H19G 109.5 ' ' ' ' ?
C19A C193 H19H 109.5 ' ' ' ' ?
H19G C193 H19H 109.5 ' ' ' ' ?
C19A C193 H19I 109.5 ' ' ' ' ?
H19G C193 H19I 109.5 ' ' ' ' ?
H19H C193 H19I 109.5 ' ' ' ' ?
C19A C194 H19J 109.5 ' ' ' ' ?
C19A C194 H19K 109.5 ' ' ' ' ?
H19J C194 H19K 109.5 ' ' ' ' ?
C19A C194 H19L 109.5 ' ' ' ' ?
H19J C194 H19L 109.5 ' ' ' ' ?
H19K C194 H19L 109.5 ' ' ' ' ?
N31A Ni2 N31 82.60(14) ' ' ' ' ?
N31A Ni2 Cl21 110.93(12) ' ' ' ' ?
N31 Ni2 Cl21 114.40(12) ' ' ' ' ?
N31A Ni2 Cl22 107.42(13) ' ' ' ' ?
N31 Ni2 Cl22 105.15(11) ' ' ' ' ?
Cl21 Ni2 Cl22 127.23(5) ' ' ' ' ?
C32 N31 C36 119.8(4) ' ' ' ' ?
C32 N31 Ni2 126.5(3) ' ' ' ' ?
C36 N31 Ni2 113.7(3) ' ' ' ' ?
C32A N31A C36A 119.8(4) ' ' ' ' ?
C32A N31A Ni2 126.4(3) ' ' ' ' ?
C36A N31A Ni2 113.8(3) ' ' ' ' ?
N31 C32 C33 123.0(4) ' ' ' ' ?
N31 C32 C40 121.0(4) ' ' ' ' ?
C33 C32 C40 116.0(4) ' ' ' ' ?
N31A C32A C33A 122.6(4) ' ' ' ' ?
N31A C32A C40A 120.8(4) ' ' ' ' ?
C33A C32A C40A 116.6(4) ' ' ' ' ?
C34 C33 C32 117.6(4) ' ' ' ' ?
C34 C33 C37 123.3(4) ' ' ' ' ?
C32 C33 C37 119.1(4) ' ' ' ' ?
C32A C33A C34A 116.5(4) ' ' ' ' ?
C32A C33A C37A 118.5(4) ' ' ' ' ?
C34A C33A C37A 125.1(4) ' ' ' ' ?
C33 C34 C35 119.5(4) ' ' ' ' ?
C33 C34 H34 120.3 ' ' ' ' ?
C35 C34 H34 120.3 ' ' ' ' ?
C35A C34A C33A 121.5(4) ' ' ' ' ?
C35A C34A H34A 119.2 ' ' ' ' ?
C33A C34A H34A 119.2 ' ' ' ' ?
C36 C35 C34 119.5(4) ' ' ' ' ?
C36 C35 H35 120.2 ' ' ' ' ?
C34 C35 H35 120.2 ' ' ' ' ?
C34A C35A C36A 118.7(4) ' ' ' ' ?
C34A C35A H35A 120.7 ' ' ' ' ?
C36A C35A H35A 120.7 ' ' ' ' ?
N31 C36 C35 120.6(4) ' ' ' ' ?
N31 C36 C36A 114.9(4) ' ' ' ' ?
C35 C36 C36A 124.5(4) ' ' ' ' ?
N31A C36A C35A 120.9(4) ' ' ' ' ?
N31A C36A C36 115.0(4) ' ' ' ' ?
C35A C36A C36 124.0(4) ' ' ' ' ?
C33 C37 C38 110.1(4) ' ' ' ' ?
C33 C37 H37A 109.6 ' ' ' ' ?
C38 C37 H37A 109.6 ' ' ' ' ?
C33 C37 H37B 109.6 ' ' ' ' ?
C38 C37 H37B 109.6 ' ' ' ' ?
H37A C37 H37B 108.2 ' ' ' ' ?
C33A C37A C38A 110.7(4) ' ' ' ' ?
C33A C37A H37C 109.5 ' ' ' ' ?
C38A C37A H37C 109.5 ' ' ' ' ?
C33A C37A H37D 109.5 ' ' ' ' ?
C38A C37A H37D 109.5 ' ' ' ' ?
H37C C37A H37D 108.1 ' ' ' ' ?
C41 C38 C37 108.2(4) ' ' ' ' ?
C41 C38 C39 87.4(3) ' ' ' ' ?
C37 C38 C39 111.3(4) ' ' ' ' ?
C41 C38 H38 115.5 ' ' ' ' ?
C37 C38 H38 115.5 ' ' ' ' ?
C39 C38 H38 115.5 ' ' ' ' ?
C37A C38A C41A 108.7(4) ' ' ' ' ?
C37A C38A C39A 110.3(4) ' ' ' ' ?
C41A C38A C39A 87.0(4) ' ' ' ' ?
C37A C38A H38A 115.8 ' ' ' ' ?
C41A C38A H38A 115.8 ' ' ' ' ?
C39A C38A H38A 115.8 ' ' ' ' ?
C391 C39 C392 108.2(4) ' ' ' ' ?
C391 C39 C38 120.7(4) ' ' ' ' ?
C392 C39 C38 112.6(4) ' ' ' ' ?
C391 C39 C40 117.5(4) ' ' ' ' ?
C392 C39 C40 111.2(4) ' ' ' ' ?
C38 C39 C40 85.2(3) ' ' ' ' ?
C393 C39A C394 108.5(4) ' ' ' ' ?
C393 C39A C40A 119.0(4) ' ' ' ' ?
C394 C39A C40A 111.0(4) ' ' ' ' ?
C393 C39A C38A 119.4(4) ' ' ' ' ?
C394 C39A C38A 111.7(4) ' ' ' ' ?
C40A C39A C38A 85.7(4) ' ' ' ' ?
C32 C40 C41 107.5(4) ' ' ' ' ?
C32 C40 C39 109.3(4) ' ' ' ' ?
C41 C40 C39 86.6(3) ' ' ' ' ?
C32 C40 H40 116.5 ' ' ' ' ?
C41 C40 H40 116.5 ' ' ' ' ?
C39 C40 H40 116.5 ' ' ' ' ?
C32A C40A C41A 107.3(4) ' ' ' ' ?
C32A C40A C39A 109.3(4) ' ' ' ' ?
C41A C40A C39A 87.2(4) ' ' ' ' ?
C32A C40A H40A 116.4 ' ' ' ' ?
C41A C40A H40A 116.4 ' ' ' ' ?
C39A C40A H40A 116.4 ' ' ' ' ?
C38 C41 C40 87.4(4) ' ' ' ' ?
C38 C41 H41A 114.1 ' ' ' ' ?
C40 C41 H41A 114.1 ' ' ' ' ?
C38 C41 H41B 114.1 ' ' ' ' ?
C40 C41 H41B 114.1 ' ' ' ' ?
H41A C41 H41B 111.3 ' ' ' ' ?
C40A C41A C38A 86.6(4) ' ' ' ' ?
C40A C41A H41C 114.2 ' ' ' ' ?
C38A C41A H41C 114.2 ' ' ' ' ?
C40A C41A H41D 114.2 ' ' ' ' ?
C38A C41A H41D 114.2 ' ' ' ' ?
H41C C41A H41D 111.4 ' ' ' ' ?
C39 C391 H39A 109.5 ' ' ' ' ?
C39 C391 H39B 109.5 ' ' ' ' ?
H39A C391 H39B 109.5 ' ' ' ' ?
C39 C391 H39C 109.5 ' ' ' ' ?
H39A C391 H39C 109.5 ' ' ' ' ?
H39B C391 H39C 109.5 ' ' ' ' ?
C39 C392 H39D 109.5 ' ' ' ' ?
C39 C392 H39E 109.5 ' ' ' ' ?
H39D C392 H39E 109.5 ' ' ' ' ?
C39 C392 H39F 109.5 ' ' ' ' ?
H39D C392 H39F 109.5 ' ' ' ' ?
H39E C392 H39F 109.5 ' ' ' ' ?
C39A C393 H39G 109.5 ' ' ' ' ?
C39A C393 H39H 109.5 ' ' ' ' ?
H39G C393 H39H 109.5 ' ' ' ' ?
C39A C393 H39I 109.5 ' ' ' ' ?
H39G C393 H39I 109.5 ' ' ' ' ?
H39H C393 H39I 109.5 ' ' ' ' ?
C39A C394 H39J 109.5 ' ' ' ' ?
C39A C394 H39K 109.5 ' ' ' ' ?
H39J C394 H39K 109.5 ' ' ' ' ?
C39A C394 H39L 109.5 ' ' ' ' ?
H39J C394 H39L 109.5 ' ' ' ' ?
H39K C394 H39L 109.5 ' ' ' ' ?
 
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
N11A Ni1 N11 C12 -177.8(4) ' ' ' ' ' ' ' ' ?
Cl12 Ni1 N11 C12 -71.2(4) ' ' ' ' ' ' ' ' ?
Cl11 Ni1 N11 C12 73.6(4) ' ' ' ' ' ' ' ' ?
N11A Ni1 N11 C16 -3.7(3) ' ' ' ' ' ' ' ' ?
Cl12 Ni1 N11 C16 102.9(3) ' ' ' ' ' ' ' ' ?
Cl11 Ni1 N11 C16 -112.3(3) ' ' ' ' ' ' ' ' ?
N11 Ni1 N11A C12A -176.1(4) ' ' ' ' ' ' ' ' ?
Cl12 Ni1 N11A C12A 75.4(4) ' ' ' ' ' ' ' ' ?
Cl11 Ni1 N11A C12A -67.3(4) ' ' ' ' ' ' ' ' ?
N11 Ni1 N11A C16A -1.1(3) ' ' ' ' ' ' ' ' ?
Cl12 Ni1 N11A C16A -109.6(3) ' ' ' ' ' ' ' ' ?
Cl11 Ni1 N11A C16A 107.7(3) ' ' ' ' ' ' ' ' ?
C16 N11 C12 C13 -2.6(7) ' ' ' ' ' ' ' ' ?
Ni1 N11 C12 C13 171.2(4) ' ' ' ' ' ' ' ' ?
C16 N11 C12 C20 174.6(4) ' ' ' ' ' ' ' ' ?
Ni1 N11 C12 C20 -11.7(7) ' ' ' ' ' ' ' ' ?
C16A N11A C12A C13A -3.1(7) ' ' ' ' ' ' ' ' ?
Ni1 N11A C12A C13A 171.5(3) ' ' ' ' ' ' ' ' ?
C16A N11A C12A C20A 176.2(4) ' ' ' ' ' ' ' ' ?
Ni1 N11A C12A C20A -9.2(6) ' ' ' ' ' ' ' ' ?
N11 C12 C13 C14 0.5(8) ' ' ' ' ' ' ' ' ?
C20 C12 C13 C14 -176.8(4) ' ' ' ' ' ' ' ' ?
N11 C12 C13 C17 -177.6(4) ' ' ' ' ' ' ' ' ?
C20 C12 C13 C17 5.2(7) ' ' ' ' ' ' ' ' ?
N11A C12A C13A C14A 1.4(7) ' ' ' ' ' ' ' ' ?
C20A C12A C13A C14A -177.9(5) ' ' ' ' ' ' ' ' ?
N11A C12A C13A C17A -177.3(4) ' ' ' ' ' ' ' ' ?
C20A C12A C13A C17A 3.3(7) ' ' ' ' ' ' ' ' ?
C12 C13 C14 C15 1.7(8) ' ' ' ' ' ' ' ' ?
C17 C13 C14 C15 179.6(5) ' ' ' ' ' ' ' ' ?
C12A C13A C14A C15A 1.2(8) ' ' ' ' ' ' ' ' ?
C17A C13A C14A C15A 179.8(5) ' ' ' ' ' ' ' ' ?
C13 C14 C15 C16 -1.8(8) ' ' ' ' ' ' ' ' ?
C13A C14A C15A C16A -2.0(9) ' ' ' ' ' ' ' ' ?
C12 N11 C16 C15 2.5(7) ' ' ' ' ' ' ' ' ?
Ni1 N11 C16 C15 -172.0(4) ' ' ' ' ' ' ' ' ?
C12 N11 C16 C16A -177.9(4) ' ' ' ' ' ' ' ' ?
Ni1 N11 C16 C16A 7.6(5) ' ' ' ' ' ' ' ' ?
C14 C15 C16 N11 -0.3(8) ' ' ' ' ' ' ' ' ?
C14 C15 C16 C16A -179.9(5) ' ' ' ' ' ' ' ' ?
C12A N11A C16A C15A 2.2(7) ' ' ' ' ' ' ' ' ?
Ni1 N11A C16A C15A -173.1(4) ' ' ' ' ' ' ' ' ?
C12A N11A C16A C16 -179.3(4) ' ' ' ' ' ' ' ' ?
Ni1 N11A C16A C16 5.5(5) ' ' ' ' ' ' ' ' ?
C14A C15A C16A N11A 0.3(8) ' ' ' ' ' ' ' ' ?
C14A C15A C16A C16 -178.1(5) ' ' ' ' ' ' ' ' ?
N11 C16 C16A N11A -8.7(6) ' ' ' ' ' ' ' ' ?
C15 C16 C16A N11A 170.9(5) ' ' ' ' ' ' ' ' ?
N11 C16 C16A C15A 169.8(5) ' ' ' ' ' ' ' ' ?
C15 C16 C16A C15A -10.6(9) ' ' ' ' ' ' ' ' ?
C14 C13 C17 C18 175.6(5) ' ' ' ' ' ' ' ' ?
C12 C13 C17 C18 -6.5(7) ' ' ' ' ' ' ' ' ?
C14A C13A C17A C18A 178.9(5) ' ' ' ' ' ' ' ' ?
C12A C13A C17A C18A -2.4(6) ' ' ' ' ' ' ' ' ?
C13 C17 C18 C21 -42.7(6) ' ' ' ' ' ' ' ' ?
C13 C17 C18 C19 51.9(6) ' ' ' ' ' ' ' ' ?
C13A C17A C18A C21A -46.0(6) ' ' ' ' ' ' ' ' ?
C13A C17A C18A C19A 47.6(6) ' ' ' ' ' ' ' ' ?
C17 C18 C19 C192 36.8(6) ' ' ' ' ' ' ' ' ?
C21 C18 C19 C192 147.1(4) ' ' ' ' ' ' ' ' ?
C17 C18 C19 C191 165.7(4) ' ' ' ' ' ' ' ' ?
C21 C18 C19 C191 -83.9(5) ' ' ' ' ' ' ' ' ?
C17 C18 C19 C20 -82.6(4) ' ' ' ' ' ' ' ' ?
C21 C18 C19 C20 27.7(3) ' ' ' ' ' ' ' ' ?
C17A C18A C19A C194 167.8(4) ' ' ' ' ' ' ' ' ?
C21A C18A C19A C194 -84.2(4) ' ' ' ' ' ' ' ' ?
C17A C18A C19A C193 39.1(6) ' ' ' ' ' ' ' ' ?
C21A C18A C19A C193 147.1(4) ' ' ' ' ' ' ' ' ?
C17A C18A C19A C20A -81.0(4) ' ' ' ' ' ' ' ' ?
C21A C18A C19A C20A 27.0(3) ' ' ' ' ' ' ' ' ?
N11 C12 C20 C21 -132.7(5) ' ' ' ' ' ' ' ' ?
C13 C12 C20 C21 44.7(6) ' ' ' ' ' ' ' ' ?
N11 C12 C20 C19 134.8(5) ' ' ' ' ' ' ' ' ?
C13 C12 C20 C19 -47.9(6) ' ' ' ' ' ' ' ' ?
C192 C19 C20 C12 -41.6(6) ' ' ' ' ' ' ' ' ?
C191 C19 C20 C12 -168.2(4) ' ' ' ' ' ' ' ' ?
C18 C19 C20 C12 79.1(4) ' ' ' ' ' ' ' ' ?
C192 C19 C20 C21 -148.3(4) ' ' ' ' ' ' ' ' ?
C191 C19 C20 C21 85.1(4) ' ' ' ' ' ' ' ' ?
C18 C19 C20 C21 -27.5(3) ' ' ' ' ' ' ' ' ?
N11A C12A C20A C21A -135.2(4) ' ' ' ' ' ' ' ' ?
C13A C12A C20A C21A 44.1(5) ' ' ' ' ' ' ' ' ?
N11A C12A C20A C19A 132.0(4) ' ' ' ' ' ' ' ' ?
C13A C12A C20A C19A -48.6(5) ' ' ' ' ' ' ' ' ?
C194 C19A C20A C12A -168.0(4) ' ' ' ' ' ' ' ' ?
C193 C19A C20A C12A -41.6(6) ' ' ' ' ' ' ' ' ?
C18A C19A C20A C12A 79.4(4) ' ' ' ' ' ' ' ' ?
C194 C19A C20A C21A 85.5(4) ' ' ' ' ' ' ' ' ?
C193 C19A C20A C21A -148.1(4) ' ' ' ' ' ' ' ' ?
C18A C19A C20A C21A -27.1(3) ' ' ' ' ' ' ' ' ?
C17 C18 C21 C20 82.7(4) ' ' ' ' ' ' ' ' ?
C19 C18 C21 C20 -27.9(3) ' ' ' ' ' ' ' ' ?
C12 C20 C21 C18 -81.9(4) ' ' ' ' ' ' ' ' ?
C19 C20 C21 C18 27.7(3) ' ' ' ' ' ' ' ' ?
C12A C20A C21A C18A -81.9(4) ' ' ' ' ' ' ' ' ?
C19A C20A C21A C18A 27.3(3) ' ' ' ' ' ' ' ' ?
C17A C18A C21A C20A 84.6(4) ' ' ' ' ' ' ' ' ?
C19A C18A C21A C20A -27.2(3) ' ' ' ' ' ' ' ' ?
N31A Ni2 N31 C32 -176.1(4) ' ' ' ' ' ' ' ' ?
Cl21 Ni2 N31 C32 74.2(4) ' ' ' ' ' ' ' ' ?
Cl22 Ni2 N31 C32 -70.0(4) ' ' ' ' ' ' ' ' ?
N31A Ni2 N31 C36 1.9(3) ' ' ' ' ' ' ' ' ?
Cl21 Ni2 N31 C36 -107.8(3) ' ' ' ' ' ' ' ' ?
Cl22 Ni2 N31 C36 108.0(3) ' ' ' ' ' ' ' ' ?
N31 Ni2 N31A C32A 176.3(4) ' ' ' ' ' ' ' ' ?
Cl21 Ni2 N31A C32A -70.3(4) ' ' ' ' ' ' ' ' ?
Cl22 Ni2 N31A C32A 72.7(4) ' ' ' ' ' ' ' ' ?
N31 Ni2 N31A C36A -2.1(3) ' ' ' ' ' ' ' ' ?
Cl21 Ni2 N31A C36A 111.2(3) ' ' ' ' ' ' ' ' ?
Cl22 Ni2 N31A C36A -105.7(3) ' ' ' ' ' ' ' ' ?
C36 N31 C32 C33 -2.0(7) ' ' ' ' ' ' ' ' ?
Ni2 N31 C32 C33 175.8(3) ' ' ' ' ' ' ' ' ?
C36 N31 C32 C40 -179.4(4) ' ' ' ' ' ' ' ' ?
Ni2 N31 C32 C40 -1.6(6) ' ' ' ' ' ' ' ' ?
C36A N31A C32A C33A -1.5(7) ' ' ' ' ' ' ' ' ?
Ni2 N31A C32A C33A -179.8(3) ' ' ' ' ' ' ' ' ?
C36A N31A C32A C40A 177.9(4) ' ' ' ' ' ' ' ' ?
Ni2 N31A C32A C40A -0.5(6) ' ' ' ' ' ' ' ' ?
N31 C32 C33 C34 3.0(7) ' ' ' ' ' ' ' ' ?
C40 C32 C33 C34 -179.4(4) ' ' ' ' ' ' ' ' ?
N31 C32 C33 C37 -175.5(5) ' ' ' ' ' ' ' ' ?
C40 C32 C33 C37 2.1(7) ' ' ' ' ' ' ' ' ?
N31A C32A C33A C34A 1.3(7) ' ' ' ' ' ' ' ' ?
C40A C32A C33A C34A -178.0(4) ' ' ' ' ' ' ' ' ?
N31A C32A C33A C37A -177.3(5) ' ' ' ' ' ' ' ' ?
C40A C32A C33A C37A 3.3(7) ' ' ' ' ' ' ' ' ?
C32 C33 C34 C35 -1.4(7) ' ' ' ' ' ' ' ' ?
C37 C33 C34 C35 177.0(5) ' ' ' ' ' ' ' ' ?
C32A C33A C34A C35A 0.2(7) ' ' ' ' ' ' ' ' ?
C37A C33A C34A C35A 178.7(5) ' ' ' ' ' ' ' ' ?
C33 C34 C35 C36 -1.0(7) ' ' ' ' ' ' ' ' ?
C33A C34A C35A C36A -1.5(7) ' ' ' ' ' ' ' ' ?
C32 N31 C36 C35 -0.7(7) ' ' ' ' ' ' ' ' ?
Ni2 N31 C36 C35 -178.7(4) ' ' ' ' ' ' ' ' ?
C32 N31 C36 C36A 176.8(4) ' ' ' ' ' ' ' ' ?
Ni2 N31 C36 C36A -1.3(5) ' ' ' ' ' ' ' ' ?
C34 C35 C36 N31 2.2(7) ' ' ' ' ' ' ' ' ?
C34 C35 C36 C36A -175.0(5) ' ' ' ' ' ' ' ' ?
C32A N31A C36A C35A 0.1(7) ' ' ' ' ' ' ' ' ?
Ni2 N31A C36A C35A 178.6(4) ' ' ' ' ' ' ' ' ?
C32A N31A C36A C36 -176.6(4) ' ' ' ' ' ' ' ' ?
Ni2 N31A C36A C36 2.0(5) ' ' ' ' ' ' ' ' ?
C34A C35A C36A N31A 1.4(7) ' ' ' ' ' ' ' ' ?
C34A C35A C36A C36 177.7(5) ' ' ' ' ' ' ' ' ?
N31 C36 C36A N31A -0.5(6) ' ' ' ' ' ' ' ' ?
C35 C36 C36A N31A 176.9(5) ' ' ' ' ' ' ' ' ?
N31 C36 C36A C35A -177.0(4) ' ' ' ' ' ' ' ' ?
C35 C36 C36A C35A 0.4(8) ' ' ' ' ' ' ' ' ?
C34 C33 C37 C38 -179.6(4) ' ' ' ' ' ' ' ' ?
C32 C33 C37 C38 -1.2(7) ' ' ' ' ' ' ' ' ?
C32A C33A C37A C38A -3.4(7) ' ' ' ' ' ' ' ' ?
C34A C33A C37A C38A 178.1(5) ' ' ' ' ' ' ' ' ?
C33 C37 C38 C41 -46.9(5) ' ' ' ' ' ' ' ' ?
C33 C37 C38 C39 47.5(5) ' ' ' ' ' ' ' ' ?
C33A C37A C38A C41A -44.9(6) ' ' ' ' ' ' ' ' ?
C33A C37A C38A C39A 48.9(6) ' ' ' ' ' ' ' ' ?
C41 C38 C39 C391 146.3(4) ' ' ' ' ' ' ' ' ?
C37 C38 C39 C391 37.7(6) ' ' ' ' ' ' ' ' ?
C41 C38 C39 C392 -84.0(4) ' ' ' ' ' ' ' ' ?
C37 C38 C39 C392 167.4(4) ' ' ' ' ' ' ' ' ?
C41 C38 C39 C40 27.0(3) ' ' ' ' ' ' ' ' ?
C37 C38 C39 C40 -81.6(4) ' ' ' ' ' ' ' ' ?
C37A C38A C39A C393 39.3(6) ' ' ' ' ' ' ' ' ?
C41A C38A C39A C393 148.2(4) ' ' ' ' ' ' ' ' ?
C37A C38A C39A C394 167.3(4) ' ' ' ' ' ' ' ' ?
C41A C38A C39A C394 -83.9(4) ' ' ' ' ' ' ' ' ?
C37A C38A C39A C40A -81.8(4) ' ' ' ' ' ' ' ' ?
C41A C38A C39A C40A 27.1(3) ' ' ' ' ' ' ' ' ?
N31 C32 C40 C41 -138.3(4) ' ' ' ' ' ' ' ' ?
C33 C32 C40 C41 44.1(5) ' ' ' ' ' ' ' ' ?
N31 C32 C40 C39 129.1(5) ' ' ' ' ' ' ' ' ?
C33 C32 C40 C39 -48.5(6) ' ' ' ' ' ' ' ' ?
C391 C39 C40 C32 -41.5(5) ' ' ' ' ' ' ' ' ?
C392 C39 C40 C32 -166.9(4) ' ' ' ' ' ' ' ' ?
C38 C39 C40 C32 80.7(4) ' ' ' ' ' ' ' ' ?
C391 C39 C40 C41 -148.9(4) ' ' ' ' ' ' ' ' ?
C392 C39 C40 C41 85.7(4) ' ' ' ' ' ' ' ' ?
C38 C39 C40 C41 -26.7(3) ' ' ' ' ' ' ' ' ?
N31A C32A C40A C41A -134.4(4) ' ' ' ' ' ' ' ' ?
C33A C32A C40A C41A 44.9(6) ' ' ' ' ' ' ' ' ?
N31A C32A C40A C39A 132.4(5) ' ' ' ' ' ' ' ' ?
C33A C32A C40A C39A -48.2(6) ' ' ' ' ' ' ' ' ?
C393 C39A C40A C32A -41.1(6) ' ' ' ' ' ' ' ' ?
C394 C39A C40A C32A -168.1(4) ' ' ' ' ' ' ' ' ?
C38A C39A C40A C32A 80.3(4) ' ' ' ' ' ' ' ' ?
C393 C39A C40A C41A -148.5(4) ' ' ' ' ' ' ' ' ?
C394 C39A C40A C41A 84.5(5) ' ' ' ' ' ' ' ' ?
C38A C39A C40A C41A -27.1(3) ' ' ' ' ' ' ' ' ?
C37 C38 C41 C40 84.1(4) ' ' ' ' ' ' ' ' ?
C39 C38 C41 C40 -27.4(3) ' ' ' ' ' ' ' ' ?
C32 C40 C41 C38 -81.9(4) ' ' ' ' ' ' ' ' ?
C39 C40 C41 C38 27.3(3) ' ' ' ' ' ' ' ' ?
C32A C40A C41A C38A -82.1(4) ' ' ' ' ' ' ' ' ?
C39A C40A C41A C38A 27.3(3) ' ' ' ' ' ' ' ' ?
C37A C38A C41A C40A 83.1(4) ' ' ' ' ' ' ' ' ?
C39A C38A C41A C40A -27.3(3) ' ' ' ' ' ' ' ' ?
 
