data_2005src1310
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. S. S. Turner
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C38 H22 Co N10 Ni S4'
_chemical_formula_weight          864.54
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co'  'Co'   0.3494   0.9721
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni'  'Ni'   0.3393   1.1124
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    C2
_symmetry_space_group_name_hall   'C2 y'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 
_cell_length_a                    34.2891(18)
_cell_length_b                    23.6591(13)
_cell_length_c                    17.9551(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  97.920(2)
_cell_angle_gamma                 90.00
_cell_volume                      14427.1(14)
_cell_formula_units_Z             16
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     15794
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Slab
_exptl_crystal_colour             'Opaque Dark Red'
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.592
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              7024
_exptl_absorpt_coefficient_mu     1.259
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7868
_exptl_absorpt_correction_T_max   0.9060
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             80809
_diffrn_reflns_av_R_equivalents   0.0741
_diffrn_reflns_av_sigmaI/netI     0.1196
_diffrn_reflns_limit_h_min        -44
_diffrn_reflns_limit_h_max        37
_diffrn_reflns_limit_k_min        -29
_diffrn_reflns_limit_k_max        30
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          3.22
_diffrn_reflns_theta_max          27.48
_reflns_number_total              29975
_reflns_number_gt                 14904
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   ?
 
_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)+(0.0373P)²+62.1424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.48(2)
_refine_ls_number_reflns          29975
_refine_ls_number_parameters      2414
_refine_ls_number_restraints      3444
_refine_ls_R_factor_all           0.1699
_refine_ls_R_factor_gt            0.0645
_refine_ls_wR_factor_ref          0.1613
_refine_ls_wR_factor_gt           0.1206
_refine_ls_goodness_of_fit_ref    1.029
_refine_ls_restrained_S_all       0.993
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
C1 C 0.5384(4) 0.3477(6) 0.1034(6) 0.040(2) Uani 1 1 d U . .
H1 H 0.5357 0.3089 0.1155 0.047 Uiso 1 1 calc R . .
C2 C 0.5536(4) 0.3626(7) 0.0384(7) 0.053(3) Uani 1 1 d U . .
H2 H 0.5627 0.3336 0.0084 0.064 Uiso 1 1 calc R . .
C3 C 0.5562(4) 0.4188(7) 0.0156(6) 0.050(3) Uani 1 1 d U . .
H3 H 0.5647 0.4282 -0.0309 0.060 Uiso 1 1 calc R . .
C4 C 0.5459(3) 0.4592(6) 0.0627(6) 0.042(3) Uani 1 1 d U . .
H4 H 0.5487 0.4981 0.0513 0.051 Uiso 1 1 calc R . .
C5 C 0.5306(4) 0.4424(6) 0.1302(5) 0.032(2) Uani 1 1 d U . .
C6 C 0.5189(3) 0.4844(6) 0.1828(5) 0.032(2) Uani 1 1 d U . .
C7 C 0.5203(3) 0.5404(5) 0.1767(5) 0.036(2) Uani 1 1 d U . .
H7 H 0.5299 0.5570 0.1345 0.043 Uiso 1 1 calc R . .
C8 C 0.5073(3) 0.5760(5) 0.2337(6) 0.036(2) Uani 1 1 d U . .
H8 H 0.5086 0.6160 0.2298 0.044 Uiso 1 1 calc R . .
C9 C 0.4926(3) 0.5503(6) 0.2962(6) 0.037(2) Uani 1 1 d U . .
H9 H 0.4839 0.5724 0.3348 0.044 Uiso 1 1 calc R . .
C10 C 0.4915(4) 0.4923(5) 0.2981(6) 0.033(2) Uani 1 1 d U . .
C11 C 0.4777(3) 0.4579(5) 0.3557(5) 0.029(2) Uani 1 1 d U . .
C12 C 0.4600(4) 0.4833(5) 0.4140(6) 0.037(2) Uani 1 1 d U . .
H12 H 0.4567 0.5231 0.4152 0.044 Uiso 1 1 calc R . .
C13 C 0.4473(3) 0.4496(5) 0.4699(6) 0.040(2) Uani 1 1 d U . .
H13 H 0.4383 0.4659 0.5128 0.047 Uiso 1 1 calc R . .
C14 C 0.4484(4) 0.3896(6) 0.4601(6) 0.040(2) Uani 1 1 d U . .
H14 H 0.4381 0.3648 0.4942 0.048 Uiso 1 1 calc R . .
C15 C 0.4653(4) 0.3680(6) 0.3973(6) 0.043(3) Uani 1 1 d U . .
H15 H 0.4671 0.3283 0.3904 0.051 Uiso 1 1 calc R . .
C16 C 0.5829(4) 0.3952(6) 0.3533(6) 0.040(2) Uani 1 1 d U . .
H16 H 0.5771 0.4338 0.3427 0.048 Uiso 1 1 calc R . .
C17 C 0.6156(4) 0.3821(6) 0.4017(7) 0.047(3) Uani 1 1 d U . .
H17 H 0.6331 0.4109 0.4225 0.056 Uiso 1 1 calc R . .
C18 C 0.6227(4) 0.3279(6) 0.4195(7) 0.044(3) Uani 1 1 d U . .
H18 H 0.6440 0.3182 0.4570 0.053 Uiso 1 1 calc R . .
C19 C 0.5982(3) 0.2841(6) 0.3817(6) 0.034(2) Uani 1 1 d U . .
H19 H 0.6042 0.2451 0.3890 0.041 Uiso 1 1 calc R . .
C20 C 0.5661(3) 0.3021(5) 0.3353(6) 0.032(2) Uani 1 1 d U . .
C21 C 0.5369(4) 0.2627(6) 0.2933(6) 0.034(2) Uani 1 1 d U . .
C22 C 0.5433(3) 0.2053(5) 0.2859(6) 0.032(2) Uani 1 1 d U . .
H22 H 0.5665 0.1879 0.3107 0.038 Uiso 1 1 calc R . .
C23 C 0.5150(3) 0.1738(5) 0.2413(6) 0.036(2) Uani 1 1 d U . .
H23 H 0.5180 0.1340 0.2378 0.043 Uiso 1 1 calc R . .
C24 C 0.4827(3) 0.2000(5) 0.2019(6) 0.030(2) Uani 1 1 d U . .
H24 H 0.4636 0.1790 0.1698 0.036 Uiso 1 1 calc R . .
C25 C 0.4787(3) 0.2591(5) 0.2105(6) 0.0275(19) Uani 1 1 d U . .
C26 C 0.4444(4) 0.2950(5) 0.1729(6) 0.031(2) Uani 1 1 d U . .
C27 C 0.4132(3) 0.2703(5) 0.1259(6) 0.034(2) Uani 1 1 d U . .
H27 H 0.4116 0.2312 0.1139 0.041 Uiso 1 1 calc R . .
C28 C 0.3840(4) 0.3108(6) 0.0983(6) 0.040(3) Uani 1 1 d U . .
H28 H 0.3620 0.2986 0.0641 0.048 Uiso 1 1 calc R . .
C29 C 0.3864(4) 0.3663(6) 0.1188(6) 0.041(2) Uani 1 1 d U . .
H29 H 0.3663 0.3923 0.1001 0.049 Uiso 1 1 calc R . .
C30 C 0.4192(3) 0.3839(6) 0.1683(6) 0.035(2) Uani 1 1 d U . .
H30 H 0.4207 0.4221 0.1846 0.042 Uiso 1 1 calc R . .
N1 N 0.5272(3) 0.3878(5) 0.1496(5) 0.034(2) Uani 1 1 d U . .
N2 N 0.5035(3) 0.4584(4) 0.2413(5) 0.0352(19) Uani 1 1 d U . .
N3 N 0.4786(3) 0.4029(5) 0.3490(5) 0.034(2) Uani 1 1 d U . .
N16 N 0.5597(3) 0.3582(4) 0.3217(5) 0.0340(19) Uani 1 1 d U . .
N17 N 0.5059(3) 0.2895(4) 0.2525(5) 0.0310(17) Uani 1 1 d U . .
N18 N 0.4473(3) 0.3500(4) 0.1925(5) 0.0320(18) Uani 1 1 d U . .
Co1 Co 0.50351(6) 0.37424(6) 0.25217(10) 0.0306(4) Uani 1 1 d U . .
C31 C 0.3326(3) 0.1916(5) 0.7294(6) 0.033(2) Uani 1 1 d U . .
H31 H 0.3284 0.1525 0.7190 0.040 Uiso 1 1 calc R . .
C32 C 0.3655(3) 0.2075(5) 0.7783(6) 0.035(2) Uani 1 1 d U . .
H32 H 0.3835 0.1800 0.8013 0.042 Uiso 1 1 calc R . .
C33 C 0.3716(4) 0.2653(6) 0.7932(6) 0.042(3) Uani 1 1 d U . .
H33 H 0.3946 0.2774 0.8249 0.050 Uiso 1 1 calc R . .
C34 C 0.3460(4) 0.3024(5) 0.7636(6) 0.039(2) Uani 1 1 d U . .
H34 H 0.3492 0.3410 0.7780 0.047 Uiso 1 1 calc R . .
C35 C 0.3131(4) 0.2862(5) 0.7100(6) 0.035(2) Uani 1 1 d U . .
C36 C 0.2856(4) 0.3241(5) 0.6664(7) 0.037(2) Uani 1 1 d U . .
C37 C 0.2890(4) 0.3827(5) 0.6660(7) 0.055(3) Uani 1 1 d U . .
H37 H 0.3102 0.4018 0.6953 0.066 Uiso 1 1 calc R . .
C38 C 0.2594(4) 0.4118(6) 0.6198(7) 0.061(3) Uani 1 1 d U . .
H38 H 0.2620 0.4515 0.6143 0.073 Uiso 1 1 calc R . .
C39 C 0.2271(4) 0.3857(5) 0.5824(7) 0.056(3) Uani 1 1 d U . .
H39 H 0.2070 0.4069 0.5532 0.067 Uiso 1 1 calc R . .
C40 C 0.2243(4) 0.3281(5) 0.5879(7) 0.043(2) Uani 1 1 d U . .
C41 C 0.1927(4) 0.2939(5) 0.5507(6) 0.034(2) Uani 1 1 d U . .
C42 C 0.1598(4) 0.3125(5) 0.4999(6) 0.040(2) Uani 1 1 d U . .
H42 H 0.1588 0.3515 0.4867 0.048 Uiso 1 1 calc R . .
C43 C 0.1305(4) 0.2799(6) 0.4693(6) 0.044(3) Uani 1 1 d U . .
H43 H 0.1085 0.2949 0.4375 0.053 Uiso 1 1 calc R . .
C44 C 0.1333(3) 0.2222(6) 0.4861(6) 0.042(2) Uani 1 1 d U . .
H44 H 0.1133 0.1968 0.4651 0.050 Uiso 1 1 calc R . .
C45 C 0.1653(3) 0.2028(6) 0.5329(6) 0.040(2) Uani 1 1 d U . .
H45 H 0.1671 0.1635 0.5433 0.049 Uiso 1 1 calc R . .
C46 C 0.2836(3) 0.2374(6) 0.4801(6) 0.039(2) Uani 1 1 d U . .
H46 H 0.2794 0.2763 0.4897 0.046 Uiso 1 1 calc R . .
C47 C 0.2996(4) 0.2258(6) 0.4165(7) 0.047(3) Uani 1 1 d U . .
H47 H 0.3061 0.2544 0.3832 0.056 Uiso 1 1 calc R . .
C48 C 0.3057(4) 0.1693(6) 0.4043(6) 0.051(3) Uani 1 1 d U . .
H48 H 0.3181 0.1579 0.3626 0.061 Uiso 1 1 calc R . .
C49 C 0.2940(3) 0.1290(6) 0.4522(6) 0.044(3) Uani 1 1 d U . .
H49 H 0.2967 0.0900 0.4413 0.052 Uiso 1 1 calc R . .
C50 C 0.2790(4) 0.1446(5) 0.5136(6) 0.036(2) Uani 1 1 d U . .
C51 C 0.2645(4) 0.1070(4) 0.5698(6) 0.033(2) Uani 1 1 d U . .
C52 C 0.2668(3) 0.0468(5) 0.5666(6) 0.042(2) Uani 1 1 d U . .
H52 H 0.2778 0.0283 0.5275 0.050 Uiso 1 1 calc R . .
C53 C 0.2531(3) 0.0181(6) 0.6201(7) 0.048(3) Uani 1 1 d U . .
H53 H 0.2540 -0.0220 0.6189 0.057 Uiso 1 1 calc R . .
C54 C 0.2382(3) 0.0430(5) 0.6751(7) 0.046(3) Uani 1 1 d U . .
H54 H 0.2283 0.0213 0.7130 0.055 Uiso 1 1 calc R . .
C55 C 0.2370(4) 0.1028(5) 0.6764(7) 0.037(2) Uani 1 1 d U . .
C56 C 0.2208(3) 0.1367(5) 0.7358(6) 0.038(2) Uani 1 1 d U . .
C57 C 0.2067(4) 0.1164(6) 0.7961(7) 0.051(3) Uani 1 1 d U . .
H57 H 0.2062 0.0770 0.8059 0.062 Uiso 1 1 calc R . .
C58 C 0.1928(4) 0.1554(7) 0.8436(7) 0.060(3) Uani 1 1 d U . .
H58 H 0.1789 0.1424 0.8825 0.072 Uiso 1 1 calc R . .
C59 C 0.1983(4) 0.2102(7) 0.8363(8) 0.066(3) Uani 1 1 d U . .
H59 H 0.1907 0.2362 0.8720 0.079 Uiso 1 1 calc R . .
C60 C 0.2151(4) 0.2284(6) 0.7769(7) 0.047(3) Uani 1 1 d U . .
H60 H 0.2194 0.2679 0.7736 0.057 Uiso 1 1 calc R . .
N31 N 0.3050(3) 0.2313(4) 0.6939(5) 0.0319(18) Uani 1 1 d U . .
N32 N 0.2532(3) 0.2982(4) 0.6302(5) 0.0351(19) Uani 1 1 d U . .
N33 N 0.1957(3) 0.2383(4) 0.5664(5) 0.0316(18) Uani 1 1 d U . .
N46 N 0.2730(3) 0.2014(4) 0.5307(5) 0.0313(18) Uani 1 1 d U . .
N47 N 0.2505(3) 0.1312(4) 0.6251(5) 0.0297(18) Uani 1 1 d U . .
N48 N 0.2265(3) 0.1957(4) 0.7215(5) 0.039(2) Uani 1 1 d U . .
Co2 Co 0.25025(5) 0.21432(7) 0.62815(9) 0.0277(4) Uani 1 1 d U . .
C61 C 0.3303(3) 0.2031(5) 0.2168(6) 0.036(2) Uani 1 1 d U . .
H61 H 0.3276 0.1638 0.2063 0.043 Uiso 1 1 calc R . .
C62 C 0.3632(4) 0.2215(6) 0.2621(7) 0.042(2) Uani 1 1 d U . .
H62 H 0.3838 0.1958 0.2789 0.051 Uiso 1 1 calc R . .
C63 C 0.3665(4) 0.2783(5) 0.2836(7) 0.039(2) Uani 1 1 d U . .
H63 H 0.3883 0.2920 0.3172 0.047 Uiso 1 1 calc R . .
C64 C 0.3366(3) 0.3128(5) 0.2534(6) 0.036(2) Uani 1 1 d U . .
H64 H 0.3381 0.3515 0.2676 0.043 Uiso 1 1 calc R . .
C65 C 0.3044(3) 0.2960(5) 0.2037(6) 0.0282(19) Uani 1 1 d U . .
C66 C 0.2737(4) 0.3317(5) 0.1677(6) 0.035(2) Uani 1 1 d U . .
C67 C 0.2725(4) 0.3894(5) 0.1725(7) 0.047(3) Uani 1 1 d U . .
H67 H 0.2931 0.4098 0.2016 0.056 Uiso 1 1 calc R . .
C68 C 0.2399(4) 0.4174(6) 0.1332(7) 0.056(3) Uani 1 1 d U . .
H68 H 0.2373 0.4571 0.1388 0.068 Uiso 1 1 calc R . .
C69 C 0.2119(4) 0.3881(5) 0.0869(8) 0.054(3) Uani 1 1 d U . .
H69 H 0.1916 0.4077 0.0559 0.064 Uiso 1 1 calc R . .
C70 C 0.2134(3) 0.3292(5) 0.0855(6) 0.033(2) Uani 1 1 d U . .
C71 C 0.1856(4) 0.2916(5) 0.0438(6) 0.034(2) Uani 1 1 d U . .
C72 C 0.1534(3) 0.3093(5) -0.0128(7) 0.043(3) Uani 1 1 d U . .
H72 H 0.1522 0.3474 -0.0295 0.051 Uiso 1 1 calc R . .
C73 C 0.1261(4) 0.2736(5) -0.0410(6) 0.039(2) Uani 1 1 d U . .
H73 H 0.1033 0.2862 -0.0728 0.046 Uiso 1 1 calc R . .
C74 C 0.1316(3) 0.2161(6) -0.0228(6) 0.039(2) Uani 1 1 d U . .
H74 H 0.1131 0.1890 -0.0449 0.046 Uiso 1 1 calc R . .
C75 C 0.1641(3) 0.1985(5) 0.0276(6) 0.033(2) Uani 1 1 d U . .
H75 H 0.1668 0.1596 0.0405 0.039 Uiso 1 1 calc R . .
C76 C 0.2838(4) 0.2262(6) -0.0260(7) 0.045(3) Uani 1 1 d U . .
H76 H 0.2819 0.2659 -0.0200 0.054 Uiso 1 1 calc R . .
C77 C 0.2994(4) 0.2083(6) -0.0861(8) 0.054(3) Uani 1 1 d U . .
H77 H 0.3073 0.2338 -0.1221 0.064 Uiso 1 1 calc R . .
C78 C 0.3034(4) 0.1531(6) -0.0923(8) 0.055(3) Uani 1 1 d U . .
H78 H 0.3164 0.1391 -0.1319 0.066 Uiso 1 1 calc R . .
C79 C 0.2897(4) 0.1153(5) -0.0453(7) 0.046(3) Uani 1 1 d U . .
H79 H 0.2906 0.0758 -0.0540 0.055 Uiso 1 1 calc R . .
C80 C 0.2747(3) 0.1367(5) 0.0147(6) 0.037(2) Uani 1 1 d U . .
C81 C 0.2599(3) 0.1027(4) 0.0756(6) 0.033(2) Uani 1 1 d U . .
C82 C 0.2596(3) 0.0440(5) 0.0807(7) 0.044(2) Uani 1 1 d U . .
H82 H 0.2704 0.0226 0.0437 0.053 Uiso 1 1 calc R . .
C83 C 0.2454(3) 0.0173(5) 0.1338(7) 0.049(3) Uani 1 1 d U . .
H83 H 0.2446 -0.0228 0.1338 0.059 Uiso 1 1 calc R . .
C84 C 0.2318(3) 0.0464(5) 0.1884(6) 0.042(2) Uani 1 1 d U . .
H84 H 0.2213 0.0276 0.2280 0.051 Uiso 1 1 calc R . .
C85 C 0.2335(3) 0.1073(4) 0.1856(6) 0.030(2) Uani 1 1 d U . .
C86 C 0.2194(3) 0.1454(5) 0.2441(6) 0.031(2) Uani 1 1 d U . .
C87 C 0.2059(3) 0.1284(5) 0.3051(6) 0.041(2) Uani 1 1 d U . .
H87 H 0.2047 0.0892 0.3162 0.049 Uiso 1 1 calc R . .
C88 C 0.1932(4) 0.1688(6) 0.3540(7) 0.050(3) Uani 1 1 d U . .
H88 H 0.1815 0.1564 0.3962 0.060 Uiso 1 1 calc R . .
C89 C 0.1972(4) 0.2241(6) 0.3422(7) 0.048(3) Uani 1 1 d U . .
H89 H 0.1906 0.2515 0.3771 0.058 Uiso 1 1 calc R . .
C90 C 0.2111(4) 0.2392(5) 0.2781(7) 0.038(2) Uani 1 1 d U . .
H90 H 0.2126 0.2783 0.2671 0.045 Uiso 1 1 calc R . .
N61 N 0.3000(3) 0.2400(4) 0.1851(5) 0.0313(18) Uani 1 1 d U . .
N62 N 0.2447(3) 0.3041(4) 0.1245(5) 0.0295(17) Uani 1 1 d U . .
N63 N 0.1930(3) 0.2372(4) 0.0599(5) 0.0321(18) Uani 1 1 d U . .
N76 N 0.2705(3) 0.1941(4) 0.0262(5) 0.036(2) Uani 1 1 d U . .
N77 N 0.2461(3) 0.1302(4) 0.1293(5) 0.0296(18) Uani 1 1 d U . .
N78 N 0.2230(3) 0.2021(4) 0.2288(5) 0.0305(19) Uani 1 1 d U . .
Co3 Co 0.24623(5) 0.21711(6) 0.12524(8) 0.0246(4) Uani 1 1 d U . .
C91 C -0.0356(3) 0.3565(5) 0.1432(6) 0.041(3) Uani 1 1 d DU . .
H91 H -0.0333 0.3174 0.1323 0.050 Uiso 1 1 calc R . .
C92 C -0.0514(4) 0.3739(6) 0.2071(6) 0.050(3) Uani 1 1 d DU . .
H92 H -0.0595 0.3463 0.2402 0.060 Uiso 1 1 calc R . .
C93 C -0.0555(4) 0.4319(6) 0.2234(7) 0.057(3) Uani 1 1 d DU . .
H93 H -0.0656 0.4436 0.2675 0.068 Uiso 1 1 calc R . .
C94 C -0.0444(4) 0.4703(6) 0.1740(6) 0.048(3) Uani 1 1 d DU . .
H94 H -0.0480 0.5097 0.1811 0.058 Uiso 1 1 calc R . .
C95 C -0.0272(3) 0.4497(5) 0.1111(5) 0.035(2) Uani 1 1 d DU . .
C96 C -0.0145(3) 0.4883(5) 0.0575(6) 0.033(2) Uani 1 1 d DU . .
C97 C -0.0143(4) 0.5462(5) 0.0582(7) 0.047(3) Uani 1 1 d DU . .
H97 H -0.0239 0.5655 0.0983 0.056 Uiso 1 1 calc R . .
C98 C 0.0000 0.5785(8) 0.0000 0.054(4) Uani 1 2 d SDU . .
H98 H 0.0000 0.6187 0.0000 0.065 Uiso 1 2 calc SR . .
C101 C 0.0821(3) 0.3948(5) 0.0950(6) 0.043(2) Uani 1 1 d DU . .
H101 H 0.0789 0.4337 0.0826 0.051 Uiso 1 1 calc R . .
C102 C 0.1149(3) 0.3788(6) 0.1451(7) 0.055(3) Uani 1 1 d DU . .
H102 H 0.1335 0.4062 0.1659 0.066 Uiso 1 1 calc R . .
C103 C 0.1198(3) 0.3240(5) 0.1636(6) 0.047(3) Uani 1 1 d DU . .
H103 H 0.1413 0.3124 0.1994 0.057 Uiso 1 1 calc R . .
C104 C 0.0924(3) 0.2833(5) 0.1286(5) 0.037(2) Uani 1 1 d DU . .
H104 H 0.0955 0.2439 0.1377 0.045 Uiso 1 1 calc R . .
C105 C 0.0609(3) 0.3053(4) 0.0806(5) 0.033(2) Uani 1 1 d DU . .
C106 C 0.0292(3) 0.2674(4) 0.0419(5) 0.031(2) Uani 1 1 d DU . .
C107 C 0.0304(4) 0.2098(5) 0.0401(7) 0.058(3) Uani 1 1 d DU . .
H107 H 0.0524 0.1905 0.0665 0.070 Uiso 1 1 calc R . .
C108 C 0.0000 0.1792(8) 0.0000 0.078(5) Uani 1 2 d SDU . .
H108 H 0.0000 0.1391 0.0000 0.094 Uiso 1 2 calc SR . .
N91 N -0.0240(3) 0.3959(4) 0.0977(4) 0.0315(19) Uani 1 1 d DU . .
N92 N 0.0000 0.4599(5) 0.0000 0.033(3) Uani 1 2 d SDU . .
N101 N 0.0567(2) 0.3609(4) 0.0657(4) 0.0311(18) Uani 1 1 d DU . .
N102 N 0.0000 0.2960(5) 0.0000 0.029(2) Uani 1 2 d SDU . .
Co4 Co 0.0000 0.37841(11) 0.0000 0.0288(6) Uani 1 2 d SDU . .
C111 C 0.0362(3) 0.3567(5) 0.3536(5) 0.043(3) Uani 1 1 d DU . .
H111 H 0.0339 0.3175 0.3636 0.052 Uiso 1 1 calc R . .
C112 C 0.0521(4) 0.3740(6) 0.2883(6) 0.050(3) Uani 1 1 d DU . .
H112 H 0.0610 0.3467 0.2557 0.060 Uiso 1 1 calc R . .
C113 C 0.0544(4) 0.4331(6) 0.2721(7) 0.058(3) Uani 1 1 d DU . .
H113 H 0.0638 0.4461 0.2278 0.069 Uiso 1 1 calc R . .
C114 C 0.0425(4) 0.4697(6) 0.3229(6) 0.055(3) Uani 1 1 d DU . .
H114 H 0.0448 0.5093 0.3155 0.066 Uiso 1 1 calc R . .
C115 C 0.0266(4) 0.4492(5) 0.3878(5) 0.044(2) Uani 1 1 d DU . .
C116 C 0.0135(4) 0.4872(5) 0.4432(6) 0.043(2) Uani 1 1 d DU . .
C117 C 0.0138(4) 0.5449(5) 0.4403(6) 0.055(3) Uani 1 1 d DU . .
H117 H 0.0229 0.5639 0.3994 0.066 Uiso 1 1 calc R . .
C118 C 0.0000 0.5768(8) 0.5000 0.068(5) Uani 1 2 d SDU . .
H118 H 0.0000 0.6170 0.5000 0.082 Uiso 1 2 calc SR . .
C121 C -0.0809(3) 0.3886(5) 0.4069(6) 0.039(2) Uani 1 1 d DU . .
H121 H -0.0768 0.4272 0.4200 0.046 Uiso 1 1 calc R . .
C122 C -0.1140(3) 0.3746(6) 0.3579(6) 0.042(2) Uani 1 1 d DU . .
H122 H -0.1327 0.4025 0.3388 0.050 Uiso 1 1 calc R . .
C123 C -0.1189(3) 0.3200(5) 0.3379(6) 0.043(3) Uani 1 1 d DU . .
H123 H -0.1408 0.3093 0.3023 0.052 Uiso 1 1 calc R . .
C124 C -0.0917(3) 0.2779(5) 0.3692(5) 0.037(2) Uani 1 1 d DU . .
H124 H -0.0951 0.2389 0.3576 0.045 Uiso 1 1 calc R . .
C125 C -0.0601(3) 0.2981(4) 0.4178(6) 0.035(2) Uani 1 1 d DU . .
C126 C -0.0289(3) 0.2595(4) 0.4575(6) 0.046(3) Uani 1 1 d DU . .
C127 C -0.0300(4) 0.2014(5) 0.4565(7) 0.082(4) Uani 1 1 d DU . .
H127 H -0.0508 0.1819 0.4268 0.098 Uiso 1 1 calc R . .
C128 C 0.0000 0.1720(7) 0.5000 0.094(6) Uani 1 2 d SDU . .
H128 H 0.0000 0.1318 0.5000 0.113 Uiso 1 2 calc SR . .
N111 N 0.0244(3) 0.3941(4) 0.4014(4) 0.034(2) Uani 1 1 d DU . .
N112 N 0.0000 0.4558(5) 0.5000 0.035(3) Uani 1 2 d SDU . .
N121 N -0.0558(2) 0.3532(4) 0.4353(5) 0.0321(18) Uani 1 1 d DU . .
N122 N 0.0000 0.2896(5) 0.5000 0.039(3) Uani 1 2 d SDU . .
Co5 Co 0.0000 0.37313(11) 0.5000 0.0331(6) Uani 1 2 d SDU . .
C201 C 0.6515(3) -0.0341(4) 0.3652(5) 0.032(2) Uani 1 1 d DU . .
C202 C 0.6484(3) 0.0146(4) 0.3250(5) 0.038(2) Uani 1 1 d DU . .
C203 C 0.5807(3) 0.1403(4) 0.5645(5) 0.031(2) Uani 1 1 d DU . .
C204 C 0.5819(3) 0.0926(4) 0.6067(5) 0.030(2) Uani 1 1 d DU . .
C205 C 0.6664(4) -0.0832(5) 0.3401(6) 0.041(2) Uani 1 1 d DU . .
C206 C 0.6637(4) 0.0177(5) 0.2517(5) 0.043(3) Uani 1 1 d DU . .
C207 C 0.5618(4) 0.1910(5) 0.5874(7) 0.045(3) Uani 1 1 d DU . .
C208 C 0.5634(4) 0.0882(6) 0.6728(6) 0.039(3) Uani 1 1 d DU . .
N201 N 0.6796(4) -0.1246(5) 0.3178(6) 0.061(3) Uani 1 1 d DU . .
N202 N 0.6775(3) 0.0217(6) 0.1979(5) 0.067(4) Uani 1 1 d DU . .
N203 N 0.5458(4) 0.2305(4) 0.6050(6) 0.069(3) Uani 1 1 d DU . .
N204 N 0.5469(3) 0.0840(5) 0.7243(5) 0.044(3) Uani 1 1 d DU . .
S201 S 0.63717(9) -0.03264(12) 0.45489(14) 0.0284(7) Uani 1 1 d DU . .
S202 S 0.62961(10) 0.07662(14) 0.35604(15) 0.0393(8) Uani 1 1 d DU . .
S203 S 0.59816(10) 0.14102(12) 0.47798(16) 0.0386(8) Uani 1 1 d DU . .
S204 S 0.60431(8) 0.03277(12) 0.57869(13) 0.0279(7) Uani 1 1 d DU . .
Ni66 Ni 0.61794(4) 0.05448(6) 0.46753(7) 0.0270(4) Uani 1 1 d DU . .
C211 C 0.3972(3) 1.0730(4) 0.9486(5) 0.030(2) Uani 0.8980(18) 1 d PDU A 1
C212 C 0.4015(4) 1.1197(4) 0.9930(5) 0.033(2) Uani 0.8980(18) 1 d PDU A 1
C213 C 0.3291(4) 1.0002(4) 1.2343(6) 0.033(2) Uani 0.8980(18) 1 d PDU A 1
C214 C 0.3265(3) 0.9515(4) 1.1918(5) 0.030(2) Uani 0.8980(18) 1 d PDU A 1
C215 C 0.4134(4) 1.0670(5) 0.8834(6) 0.031(2) Uani 0.8980(18) 1 d PDU A 1
C216 C 0.4190(4) 1.1725(5) 0.9676(6) 0.032(2) Uani 0.8980(18) 1 d PDU A 1
C217 C 0.3112(4) 1.0045(5) 1.3019(6) 0.028(2) Uani 0.8980(18) 1 d PDU A 1
C218 C 0.3072(4) 0.9037(5) 1.2157(7) 0.035(3) Uani 0.8980(18) 1 d PDU A 1
N211 N 0.4279(3) 1.0624(5) 0.8280(5) 0.041(3) Uani 0.8980(18) 1 d PDU A 1
N212 N 0.4323(4) 1.2125(5) 0.9478(6) 0.046(3) Uani 0.8980(18) 1 d PDU A 1
N213 N 0.2952(3) 1.0086(5) 1.3543(5) 0.038(3) Uani 0.8980(18) 1 d PDU A 1
N214 N 0.2917(3) 0.8641(4) 1.2339(7) 0.049(3) Uani 0.8980(18) 1 d PDU A 1
S211 S 0.37786(11) 1.01243(14) 0.98517(17) 0.0345(8) Uani 0.8980(18) 1 d PDU A 1
S212 S 0.38697(11) 1.12211(14) 1.08214(17) 0.0330(8) Uani 0.8980(18) 1 d PDU A 1
S213 S 0.35275(10) 1.05996(13) 1.20686(16) 0.0297(8) Uani 0.8980(18) 1 d PDU A 1
S214 S 0.34539(11) 0.95085(14) 1.10747(19) 0.0354(8) Uani 0.8980(18) 1 d PDU A 1
Ni77 Ni 0.36589(4) 1.03698(7) 1.09575(8) 0.0252(4) Uani 0.8980(18) 1 d PDU A 1
C311 C 0.419(2) 1.0890(14) 0.880(2) 0.031(4) Uani 0.1020(18) 1 d PDU A 2
C312 C 0.4246(16) 1.1353(12) 0.9254(19) 0.031(4) Uani 0.1020(18) 1 d PDU A 2
C313 C 0.3478(17) 1.0222(11) 1.165(2) 0.026(3) Uani 0.1020(18) 1 d PDU A 2
C314 C 0.346(2) 0.9721(13) 1.125(2) 0.028(4) Uani 0.1020(18) 1 d PDU A 2
C315 C 0.438(3) 1.081(2) 0.818(4) 0.031(5) Uani 0.1020(18) 1 d PDU A 2
C316 C 0.4407(16) 1.1887(13) 0.898(2) 0.032(5) Uani 0.1020(18) 1 d PDU A 2
C317 C 0.3292(19) 1.0281(17) 1.231(2) 0.028(4) Uani 0.1020(18) 1 d PDU A 2
C318 C 0.330(2) 0.9243(13) 1.155(3) 0.031(4) Uani 0.1020(18) 1 d PDU A 2
N311 N 0.4574(15) 1.074(3) 0.770(3) 0.032(9) Uani 0.1020(18) 1 d PDU A 2
N312 N 0.4601(16) 1.2262(16) 0.890(3) 0.037(9) Uani 0.1020(18) 1 d PDU A 2
N313 N 0.320(2) 1.031(3) 1.291(2) 0.038(7) Uani 0.1020(18) 1 d PDU A 2
N314 N 0.312(2) 0.889(2) 1.179(4) 0.033(7) Uani 0.1020(18) 1 d PDU A 2
S311 S 0.3963(6) 1.0302(7) 0.9141(8) 0.036(3) Uani 0.1020(18) 1 d PDU A 2
S312 S 0.4040(8) 1.1413(6) 1.0085(11) 0.028(3) Uani 0.1020(18) 1 d PDU A 2
S313 S 0.3707(5) 1.0817(5) 1.1340(6) 0.021(3) Uani 0.1020(18) 1 d PDU A 2
S314 S 0.3612(7) 0.9714(5) 1.0369(9) 0.036(3) Uani 0.1020(18) 1 d PDU A 2
Ni37 Ni 0.3831(3) 1.0563(4) 1.0230(5) 0.031(2) Uani 0.1020(18) 1 d PDU A 2
C221 C 0.1560(7) -0.0321(6) 0.6128(8) 0.038(3) Uani 0.596(9) 1 d PDU B 1
C222 C 0.1521(6) 0.0174(5) 0.5746(8) 0.039(3) Uani 0.596(9) 1 d PDU B 1
C223 C 0.0775(5) 0.1336(5) 0.8131(8) 0.037(3) Uani 0.596(9) 1 d PDU B 1
C224 C 0.0819(6) 0.0867(5) 0.8571(8) 0.036(3) Uani 0.596(9) 1 d PDU B 1
C225 C 0.1714(7) -0.0799(7) 0.5858(10) 0.042(3) Uani 0.596(9) 1 d PDU B 1
C226 C 0.1665(6) 0.0227(8) 0.5019(9) 0.043(3) Uani 0.596(9) 1 d PDU B 1
C227 C 0.0568(6) 0.1827(6) 0.8330(10) 0.041(3) Uani 0.596(9) 1 d PDU B 1
C228 C 0.0642(8) 0.0816(10) 0.9232(12) 0.040(4) Uani 0.596(9) 1 d PDU B 1
N221 N 0.1849(8) -0.1208(9) 0.5674(18) 0.057(5) Uani 0.596(9) 1 d PDU B 1
N222 N 0.1796(6) 0.0300(9) 0.4485(9) 0.061(5) Uani 0.596(9) 1 d PDU B 1
N223 N 0.0405(6) 0.2222(6) 0.8493(12) 0.066(5) Uani 0.596(9) 1 d PDU B 1
N224 N 0.0473(6) 0.0759(9) 0.9734(9) 0.056(5) Uani 0.596(9) 1 d PDU B 1
S221 S 0.1399(4) -0.0336(3) 0.7011(4) 0.0333(15) Uani 0.596(9) 1 d PDU B 1
S222 S 0.1314(2) 0.0773(3) 0.6076(3) 0.0428(16) Uani 0.596(9) 1 d PDU B 1
S223 S 0.0952(2) 0.1364(2) 0.7277(4) 0.0456(16) Uani 0.596(9) 1 d PDU B 1
S224 S 0.1045(3) 0.0278(3) 0.8254(4) 0.0349(14) Uani 0.596(9) 1 d PDU B 1
Ni88 Ni 0.11885(18) 0.0516(2) 0.7161(3) 0.0375(9) Uani 0.596(9) 1 d PDU B 1
C321 C 0.1638(9) -0.0441(8) 0.5939(11) 0.039(3) Uani 0.404(9) 1 d PDU B 2
C322 C 0.1618(9) 0.0042(7) 0.5527(11) 0.041(3) Uani 0.404(9) 1 d PDU B 2
C323 C 0.0867(8) 0.1333(7) 0.7787(10) 0.041(3) Uani 0.404(9) 1 d PDU B 2
C324 C 0.0900(8) 0.0879(6) 0.8252(11) 0.038(3) Uani 0.404(9) 1 d PDU B 2
C325 C 0.1833(11) -0.0913(9) 0.5756(16) 0.040(4) Uani 0.404(9) 1 d PDU B 2
C326 C 0.1788(10) 0.0069(10) 0.4827(13) 0.047(4) Uani 0.404(9) 1 d PDU B 2
C327 C 0.0707(8) 0.1860(7) 0.7985(13) 0.041(4) Uani 0.404(9) 1 d PDU B 2
C328 C 0.0713(8) 0.0855(10) 0.8902(13) 0.039(4) Uani 0.404(9) 1 d PDU B 2
N321 N 0.1975(11) -0.1327(11) 0.562(2) 0.048(6) Uani 0.404(9) 1 d PDU B 2
N322 N 0.1925(9) 0.0099(12) 0.4299(13) 0.052(6) Uani 0.404(9) 1 d PDU B 2
N323 N 0.0561(8) 0.2268(7) 0.8143(14) 0.055(6) Uani 0.404(9) 1 d PDU B 2
N324 N 0.0553(12) 0.0811(19) 0.9416(17) 0.053(6) Uani 0.404(9) 1 d PDU B 2
S321 S 0.1471(5) -0.0403(4) 0.6813(8) 0.048(3) Uani 0.404(9) 1 d PDU B 2
S322 S 0.1397(3) 0.0656(4) 0.5772(6) 0.048(2) Uani 0.404(9) 1 d PDU B 2
S323 S 0.1042(3) 0.1311(3) 0.6924(6) 0.044(2) Uani 0.404(9) 1 d PDU B 2
S324 S 0.1097(4) 0.0261(4) 0.7957(6) 0.044(2) Uani 0.404(9) 1 d PDU B 2
Ni38 Ni 0.1253(2) 0.0452(3) 0.6858(5) 0.0450(14) Uani 0.404(9) 1 d PDU B 2
C231 C 0.1713(5) -0.0514(5) 0.0557(7) 0.037(3) Uani 0.530(4) 1 d PDU C 1
C232 C 0.1680(7) -0.0027(5) 0.0151(9) 0.036(3) Uani 0.530(4) 1 d PDU C 1
C233 C 0.0991(7) 0.1209(6) 0.2586(8) 0.046(3) Uani 0.530(4) 1 d PDU C 1
C234 C 0.1029(6) 0.0739(5) 0.3035(8) 0.045(3) Uani 0.530(4) 1 d PDU C 1
C235 C 0.1897(6) -0.0993(6) 0.0324(10) 0.042(4) Uani 0.530(4) 1 d PDU C 1
C236 C 0.1894(10) 0.0027(11) -0.0507(14) 0.041(4) Uani 0.530(4) 1 d PDU C 1
C237 C 0.0849(7) 0.1731(7) 0.2868(11) 0.045(4) Uani 0.530(4) 1 d PDU C 1
C238 C 0.0869(6) 0.0702(8) 0.3717(9) 0.052(3) Uani 0.530(4) 1 d PDU C 1
N231 N 0.2057(5) -0.1378(6) 0.0094(9) 0.046(4) Uani 0.530(4) 1 d PDU C 1
N232 N 0.2055(5) 0.0053(8) -0.1021(8) 0.041(4) Uani 0.530(4) 1 d PDU C 1
N233 N 0.0742(8) 0.2172(7) 0.3030(12) 0.049(4) Uani 0.530(4) 1 d PDU C 1
N234 N 0.0725(5) 0.0689(9) 0.4270(8) 0.053(5) Uani 0.530(4) 1 d PDU C 1
S231 S 0.15089(18) -0.0519(2) 0.1398(3) 0.0382(15) Uani 0.530(4) 1 d PDU C 1
S232 S 0.1456(2) 0.0580(2) 0.0437(3) 0.0358(14) Uani 0.530(4) 1 d PDU C 1
S233 S 0.1141(2) 0.1224(2) 0.1704(4) 0.0383(16) Uani 0.530(4) 1 d PDU C 1
S234 S 0.12098(18) 0.0133(3) 0.2667(3) 0.0479(16) Uani 0.530(4) 1 d PDU C 1
Ni99 Ni 0.13246(11) 0.03580(15) 0.1548(2) 0.0354(9) Uani 0.530(4) 1 d PDU C 1
C331 C 0.1569(7) -0.0480(6) 0.1020(8) 0.040(3) Uani 0.470(4) 1 d PDU C 2
C332 C 0.1551(6) -0.0016(5) 0.0574(9) 0.047(3) Uani 0.470(4) 1 d PDU C 2
C333 C 0.0911(7) 0.1409(7) 0.2893(8) 0.052(3) Uani 0.470(4) 1 d PDU C 2
C334 C 0.0905(6) 0.0958(5) 0.3369(9) 0.046(3) Uani 0.470(4) 1 d PDU C 2
C335 C 0.1684(6) -0.1008(6) 0.0798(11) 0.049(4) Uani 0.470(4) 1 d PDU C 2
C336 C 0.1712(8) -0.0051(9) -0.0149(10) 0.043(3) Uani 0.470(4) 1 d PDU C 2
C337 C 0.0744(11) 0.1938(9) 0.3097(15) 0.061(4) Uani 0.470(4) 1 d PDU C 2
C338 C 0.0716(7) 0.0958(9) 0.4022(11) 0.053(4) Uani 0.470(4) 1 d PDU C 2
N331 N 0.1805(6) -0.1433(7) 0.0591(12) 0.067(5) Uani 0.470(4) 1 d PDU C 2
N332 N 0.1862(10) -0.0043(14) -0.0678(13) 0.056(6) Uani 0.470(4) 1 d PDU C 2
N333 N 0.0607(9) 0.2362(8) 0.3247(16) 0.093(8) Uani 0.470(4) 1 d PDU C 2
N334 N 0.0561(6) 0.0939(10) 0.4563(9) 0.073(6) Uani 0.470(4) 1 d PDU C 2
S331 S 0.13853(17) -0.0412(2) 0.1882(3) 0.0361(14) Uani 0.470(4) 1 d PDU C 2
S332 S 0.1366(2) 0.0630(3) 0.0816(4) 0.0570(18) Uani 0.470(4) 1 d PDU C 2
S333 S 0.1069(3) 0.1359(3) 0.2015(4) 0.061(2) Uani 0.470(4) 1 d PDU C 2
S334 S 0.10906(17) 0.0322(2) 0.3092(3) 0.0385(14) Uani 0.470(4) 1 d PDU C 2
Ni39 Ni 0.12293(11) 0.04825(16) 0.1959(2) 0.0406(9) Uani 0.470(4) 1 d PDU C 2
 
 
_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
C1 N1 1.350(14) . ?
C1 C2 1.390(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.40(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.354(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.440(13) . ?
C4 H4 0.9500 . ?
C5 N1 1.346(16) . ?
C5 C6 1.465(16) . ?
C6 C7 1.330(17) . ?
C6 N2 1.384(13) . ?
C7 C8 1.444(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.428(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(17) . ?
C9 H9 0.9500 . ?
C10 N2 1.404(14) . ?
C10 C11 1.446(14) . ?
C11 N3 1.308(15) . ?
C11 C12 1.416(14) . ?
C12 C13 1.396(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.431(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.432(15) . ?
C14 H14 0.9500 . ?
C15 N3 1.322(14) . ?
C15 H15 0.9500 . ?
C16 N16 1.260(15) . ?
C16 C17 1.359(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.335(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.444(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.358(16) . ?
C19 H19 0.9500 . ?
C20 N16 1.361(15) . ?
C20 C21 1.494(17) . ?
C21 N17 1.363(15) . ?
C21 C22 1.384(17) . ?
C22 C23 1.386(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.415(16) . ?
C24 H24 0.9500 . ?
C25 N17 1.327(14) . ?
C25 C26 1.530(16) . ?
C26 N18 1.348(15) . ?
C26 C27 1.397(16) . ?
C27 C28 1.425(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.364(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(16) . ?
C29 H29 0.9500 . ?
C30 N18 1.283(14) . ?
C30 H30 0.9500 . ?
N1 Co1 2.137(8) . ?
N2 Co1 2.000(10) . ?
N3 Co1 2.150(8) . ?
N16 Co1 2.180(10) . ?
N17 Co1 2.005(9) . ?
N18 Co1 2.149(10) . ?
C31 C32 1.383(15) . ?
C31 N31 1.423(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.304(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.430(16) . ?
C34 H34 0.9500 . ?
C35 N31 1.350(13) . ?
C35 C36 1.451(16) . ?
C36 N32 1.353(14) . ?
C36 C37 1.391(16) . ?
C37 C38 1.400(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.362(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(16) . ?
C39 H39 0.9500 . ?
C40 N32 1.360(14) . ?
C40 C41 1.443(16) . ?
C41 N33 1.344(13) . ?
C41 C42 1.419(15) . ?
C42 C43 1.327(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(16) . ?
C43 H43 0.9500 . ?
C44 C45 1.365(15) . ?
C44 H44 0.9500 . ?
C45 N33 1.409(14) . ?
C45 H45 0.9500 . ?
C46 N46 1.331(13) . ?
C46 C47 1.363(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.375(18) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.331(14) . ?
C49 H49 0.9500 . ?
C50 N46 1.400(13) . ?
C50 C51 1.482(15) . ?
C51 N47 1.293(13) . ?
C51 C52 1.428(15) . ?
C52 C53 1.315(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.311(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.417(16) . ?
C54 H54 0.9500 . ?
C55 N47 1.278(13) . ?
C55 C56 1.501(15) . ?
C56 C57 1.334(15) . ?
C56 N48 1.436(14) . ?
C57 C58 1.386(17) . ?
C57 H57 0.9500 . ?
C58 C59 1.319(18) . ?
C58 H58 0.9500 . ?
C59 C60 1.350(16) . ?
C59 H59 0.9500 . ?
C60 N48 1.359(13) . ?
C60 H60 0.9500 . ?
N31 Co2 2.112(9) . ?
N32 Co2 1.988(9) . ?
N33 Co2 2.116(10) . ?
N46 Co2 2.035(8) . ?
N47 Co2 1.967(9) . ?
N48 Co2 2.012(9) . ?
C61 C62 1.368(15) . ?
C61 N61 1.416(14) . ?
C61 H61 0.9500 . ?
C62 C63 1.398(16) . ?
C62 H62 0.9500 . ?
C63 C64 1.363(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(15) . ?
C64 H64 0.9500 . ?
C65 N61 1.369(13) . ?
C65 C66 1.433(16) . ?
C66 N62 1.342(14) . ?
C66 C67 1.369(16) . ?
C67 C68 1.403(16) . ?
C67 H67 0.9500 . ?
C68 C69 1.370(17) . ?
C68 H68 0.9500 . ?
C69 C70 1.394(16) . ?
C69 H69 0.9500 . ?
C70 N62 1.338(14) . ?
C70 C71 1.435(16) . ?
C71 N63 1.338(14) . ?
C71 C72 1.455(16) . ?
C72 C73 1.310(16) . ?
C72 H72 0.9500 . ?
C73 C74 1.404(15) . ?
C73 H73 0.9500 . ?
C74 C75 1.400(15) . ?
C74 H74 0.9500 . ?
C75 N63 1.413(13) . ?
C75 H75 0.9500 . ?
C76 N76 1.334(13) . ?
C76 C77 1.338(15) . ?
C76 H76 0.9500 . ?
C77 C78 1.318(17) . ?
C77 H77 0.9500 . ?
C78 C79 1.357(16) . ?
C78 H78 0.9500 . ?
C79 C80 1.354(15) . ?
C79 H79 0.9500 . ?
C80 N76 1.386(14) . ?
C80 C81 1.501(15) . ?
C81 N77 1.303(13) . ?
C81 C82 1.391(15) . ?
C82 C83 1.294(15) . ?
C82 H82 0.9500 . ?
C83 C84 1.334(15) . ?
C83 H83 0.9500 . ?
C84 C85 1.443(14) . ?
C84 H84 0.9500 . ?
C85 N77 1.274(13) . ?
C85 C86 1.512(14) . ?
C86 C87 1.309(14) . ?
C86 N78 1.379(13) . ?
C87 C88 1.407(16) . ?
C87 H87 0.9500 . ?
C88 C89 1.337(18) . ?
C88 H88 0.9500 . ?
C89 C90 1.352(14) . ?
C89 H89 0.9500 . ?
C90 N78 1.349(12) . ?
C90 H90 0.9500 . ?
N61 Co3 2.074(10) . ?
N62 Co3 2.059(9) . ?
N63 Co3 2.083(10) . ?
N76 Co3 2.135(9) . ?
N77 Co3 2.058(8) . ?
N78 Co3 2.151(8) . ?
C91 N91 1.338(11) . ?
C91 C92 1.395(12) . ?
C91 H91 0.9500 . ?
C92 C93 1.413(15) . ?
C92 H92 0.9500 . ?
C93 C94 1.360(14) . ?
C93 H93 0.9500 . ?
C94 C95 1.430(12) . ?
C94 H94 0.9500 . ?
C95 N91 1.303(12) . ?
C95 C96 1.437(12) . ?
C96 C97 1.370(14) . ?
C96 N92 1.380(10) . ?
C97 C98 1.434(13) . ?
C97 H97 0.9500 . ?
C98 C97 1.434(13) 2 ?
C98 H98 0.9500 . ?
C101 N101 1.246(11) . ?
C101 C102 1.393(13) . ?
C101 H101 0.9500 . ?
C102 C103 1.342(14) . ?
C102 H102 0.9500 . ?
C103 C104 1.430(13) . ?
C103 H103 0.9500 . ?
C104 C105 1.387(12) . ?
C104 H104 0.9500 . ?
C105 N101 1.345(11) . ?
C105 C106 1.504(12) . ?
C106 N102 1.347(11) . ?
C106 C107 1.363(13) . ?
C107 C108 1.387(13) . ?
C107 H107 0.9500 . ?
C108 C107 1.387(13) 2 ?
C108 H108 0.9500 . ?
N91 Co4 2.078(7) . ?
N92 C96 1.380(10) 2 ?
N92 Co4 1.929(12) . ?
N101 Co4 2.171(8) . ?
N102 C106 1.347(11) 2 ?
N102 Co4 1.951(11) . ?
Co4 N91 2.078(7) 2 ?
Co4 N101 2.171(8) 2 ?
C111 N111 1.334(11) . ?
C111 C112 1.419(12) . ?
C111 H111 0.9500 . ?
C112 C113 1.431(15) . ?
C112 H112 0.9500 . ?
C113 C114 1.361(14) . ?
C113 H113 0.9500 . ?
C114 C115 1.438(12) . ?
C114 H114 0.9500 . ?
C115 N111 1.329(12) . ?
C115 C116 1.456(13) . ?
C116 C117 1.367(14) . ?
C116 N112 1.391(11) . ?
C117 C118 1.442(13) . ?
C117 H117 0.9500 . ?
C118 C117 1.442(13) 2_556 ?
C118 H118 0.9500 . ?
C121 N121 1.259(12) . ?
C121 C122 1.377(13) . ?
C121 H121 0.9500 . ?
C122 C123 1.345(14) . ?
C122 H122 0.9500 . ?
C123 C124 1.425(13) . ?
C123 H123 0.9500 . ?
C124 C125 1.380(12) . ?
C124 H124 0.9500 . ?
C125 N121 1.343(12) . ?
C125 C126 1.510(13) . ?
C126 N122 1.365(11) . ?
C126 C127 1.375(14) . ?
C127 C128 1.389(13) . ?
C127 H127 0.9500 . ?
C128 C127 1.389(13) 2_556 ?
C128 H128 0.9500 . ?
N111 Co5 2.119(7) . ?
N112 C116 1.391(11) 2_556 ?
N112 Co5 1.957(11) . ?
N121 Co5 2.148(8) . ?
N122 C126 1.365(11) 2_556 ?
N122 Co5 1.975(11) . ?
Co5 N111 2.119(7) 2_556 ?
Co5 N121 2.148(8) 2_556 ?
C201 C202 1.356(9) . ?
C201 C205 1.369(11) . ?
C201 S201 1.748(7) . ?
C202 C206 1.482(10) . ?
C202 S202 1.727(9) . ?
C203 C204 1.357(9) . ?
C203 C207 1.449(11) . ?
C203 S203 1.741(8) . ?
C204 C208 1.426(11) . ?
C204 S204 1.718(8) . ?
C205 N201 1.172(11) . ?
C206 N202 1.138(9) . ?
C207 N203 1.150(10) . ?
C208 N204 1.153(9) . ?
S201 Ni66 2.186(3) . ?
S202 Ni66 2.159(3) . ?
S203 Ni66 2.173(3) . ?
S204 Ni66 2.173(3) . ?
C211 C212 1.359(9) . ?
C211 C215 1.371(11) . ?
C211 S211 1.744(7) . ?
C212 C216 1.485(12) . ?
C212 S212 1.743(8) . ?
C213 C214 1.380(9) . ?
C213 C217 1.436(12) . ?
C213 S213 1.734(8) . ?
C214 C218 1.405(12) . ?
C214 S214 1.727(8) . ?
C215 N211 1.175(10) . ?
C216 N212 1.128(11) . ?
C217 N213 1.156(10) . ?
C218 N214 1.148(11) . ?
S211 Ni77 2.162(3) . ?
S212 Ni77 2.165(4) . ?
S213 Ni77 2.174(3) . ?
S214 Ni77 2.175(3) . ?
C311 C312 1.361(13) . ?
C311 C315 1.371(14) . ?
C311 S311 1.743(10) . ?
C312 C316 1.487(15) . ?
C312 S312 1.743(10) . ?
C313 C314 1.380(12) . ?
C313 C317 1.438(14) . ?
C313 S313 1.737(10) . ?
C314 C318 1.408(14) . ?
C314 S314 1.732(10) . ?
C315 N311 1.174(14) . ?
C316 N312 1.130(15) . ?
C317 N313 1.160(14) . ?
C318 N314 1.151(14) . ?
S311 Ni37 2.158(8) . ?
S312 Ni37 2.162(9) . ?
S313 Ni37 2.178(8) . ?
S314 Ni37 2.171(9) . ?
C221 C222 1.354(10) . ?
C221 C225 1.364(13) . ?
C221 S221 1.750(9) . ?
C222 C226 1.462(13) . ?
C222 S222 1.726(9) . ?
C223 C224 1.360(11) . ?
C223 C227 1.432(13) . ?
C223 S223 1.727(9) . ?
C224 C228 1.411(13) . ?
C224 S224 1.728(9) . ?
C225 N221 1.141(13) . ?
C226 N222 1.127(12) . ?
C227 N223 1.147(12) . ?
C228 N224 1.144(13) . ?
S221 Ni88 2.170(5) . ?
S222 Ni88 2.140(5) . ?
S223 Ni88 2.183(5) . ?
S224 Ni88 2.161(5) . ?
C321 C322 1.357(12) . ?
C321 C325 1.366(15) . ?
C321 S321 1.745(9) . ?
C322 C326 1.458(14) . ?
C322 S322 1.722(10) . ?
C323 C324 1.355(13) . ?
C323 C327 1.427(14) . ?
C323 S323 1.738(10) . ?
C324 C328 1.409(15) . ?
C324 S324 1.725(10) . ?
C325 N321 1.136(14) . ?
C326 N322 1.118(14) . ?
C327 N323 1.141(14) . ?
C328 N324 1.141(15) . ?
S321 Ni38 2.162(7) . ?
S322 Ni38 2.132(7) . ?
S323 Ni38 2.165(7) . ?
S324 Ni38 2.164(7) . ?
C231 C232 1.360(12) . ?
C231 C235 1.387(13) . ?
C231 S231 1.749(9) . ?
C232 C236 1.479(14) . ?
C232 S232 1.741(10) . ?
C233 C234 1.370(12) . ?
C233 C237 1.445(14) . ?
C233 S233 1.733(10) . ?
C234 C238 1.413(13) . ?
C234 S234 1.727(10) . ?
C235 N231 1.168(12) . ?
C236 N232 1.139(14) . ?
C237 N233 1.156(14) . ?
C238 N234 1.167(13) . ?
S231 Ni99 2.195(5) . ?
S232 Ni99 2.170(6) . ?
S233 Ni99 2.173(6) . ?
S234 Ni99 2.166(6) . ?
C331 C332 1.356(13) . ?
C331 C335 1.383(14) . ?
C331 S331 1.757(10) . ?
C332 C336 1.482(15) . ?
C332 S332 1.734(10) . ?
C333 C334 1.370(13) . ?
C333 C337 1.444(15) . ?
C333 S333 1.740(10) . ?
C334 C338 1.414(15) . ?
C334 S334 1.732(10) . ?
C335 N331 1.169(14) . ?
C336 N332 1.141(16) . ?
C337 N333 1.155(15) . ?
C338 N334 1.172(15) . ?
S331 Ni39 2.191(6) . ?
S332 Ni39 2.194(7) . ?
S333 Ni39 2.152(6) . ?
S334 Ni39 2.186(6) . ?
 
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 C1 C2 120.6(13) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C1 C2 C3 122.2(13) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 117.2(11) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 119.1(13) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.5(10) . . ?
N1 C5 C6 116.2(9) . . ?
C4 C5 C6 121.2(12) . . ?
C7 C6 N2 121.8(10) . . ?
C7 C6 C5 127.3(9) . . ?
N2 C6 C5 110.8(10) . . ?
C6 C7 C8 120.4(9) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 119.0(10) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 117.3(10) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
C9 C10 N2 122.8(10) . . ?
C9 C10 C11 126.4(10) . . ?
N2 C10 C11 110.7(10) . . ?
N3 C11 C12 120.5(10) . . ?
N3 C11 C10 118.8(9) . . ?
C12 C11 C10 120.4(11) . . ?
C13 C12 C11 119.8(11) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 117.5(10) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
C13 C14 C15 118.1(10) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
N3 C15 C14 120.5(12) . . ?
N3 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N16 C16 C17 123.0(14) . . ?
N16 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 118.6(14) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 120.2(13) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 115.7(12) . . ?
C20 C19 H19 122.2 . . ?
C18 C19 H19 122.2 . . ?
C19 C20 N16 120.9(12) . . ?
C19 C20 C21 122.9(12) . . ?
N16 C20 C21 116.1(11) . . ?
N17 C21 C22 121.8(12) . . ?
N17 C21 C20 113.4(11) . . ?
C22 C21 C20 123.9(12) . . ?
C21 C22 C23 118.4(12) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 120.4(11) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 118.0(11) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
N17 C25 C24 122.0(11) . . ?
N17 C25 C26 112.7(10) . . ?
C24 C25 C26 125.4(11) . . ?
N18 C26 C27 125.8(11) . . ?
N18 C26 C25 113.3(11) . . ?
C27 C26 C25 120.9(11) . . ?
C26 C27 C28 111.9(11) . . ?
C26 C27 H27 124.1 . . ?
C28 C27 H27 124.1 . . ?
C29 C28 C27 122.7(12) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 118.2(12) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
N18 C30 C29 122.1(13) . . ?
N18 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C5 N1 C1 118.2(9) . . ?
C5 N1 Co1 115.2(7) . . ?
C1 N1 Co1 126.6(9) . . ?
C6 N2 C10 118.5(10) . . ?
C6 N2 Co1 121.5(7) . . ?
C10 N2 Co1 119.6(7) . . ?
C11 N3 C15 123.1(10) . . ?
C11 N3 Co1 113.8(7) . . ?
C15 N3 Co1 123.0(9) . . ?
C16 N16 C20 121.3(12) . . ?
C16 N16 Co1 126.1(9) . . ?
C20 N16 Co1 112.2(8) . . ?
C25 N17 C21 119.1(10) . . ?
C25 N17 Co1 121.1(8) . . ?
C21 N17 Co1 119.7(9) . . ?
C30 N18 C26 119.3(11) . . ?
C30 N18 Co1 125.6(9) . . ?
C26 N18 Co1 114.7(8) . . ?
N2 Co1 N17 173.8(3) . . ?
N2 Co1 N1 76.1(4) . . ?
N17 Co1 N1 97.7(4) . . ?
N2 Co1 N18 103.2(4) . . ?
N17 Co1 N18 76.6(4) . . ?
N1 Co1 N18 91.8(4) . . ?
N2 Co1 N3 76.8(4) . . ?
N17 Co1 N3 109.4(4) . . ?
N1 Co1 N3 152.9(4) . . ?
N18 Co1 N3 93.3(4) . . ?
N2 Co1 N16 102.5(4) . . ?
N17 Co1 N16 78.0(4) . . ?
N1 Co1 N16 96.3(4) . . ?
N18 Co1 N16 154.2(4) . . ?
N3 Co1 N16 90.6(4) . . ?
C32 C31 N31 122.6(11) . . ?
C32 C31 H31 118.7 . . ?
N31 C31 H31 118.7 . . ?
C31 C32 C33 118.3(12) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C34 C33 C32 120.3(12) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 121.1(12) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
N31 C35 C34 121.6(11) . . ?
N31 C35 C36 112.1(11) . . ?
C34 C35 C36 126.2(11) . . ?
N32 C36 C37 120.8(12) . . ?
N32 C36 C35 114.2(10) . . ?
C37 C36 C35 124.7(12) . . ?
C36 C37 C38 116.0(13) . . ?
C36 C37 H37 122.0 . . ?
C38 C37 H37 122.0 . . ?
C39 C38 C37 122.9(13) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C40 118.3(13) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
N32 C40 C39 120.3(13) . . ?
N32 C40 C41 114.2(10) . . ?
C39 C40 C41 125.4(12) . . ?
N33 C41 C42 118.1(11) . . ?
N33 C41 C40 114.8(10) . . ?
C42 C41 C40 127.1(11) . . ?
C43 C42 C41 125.0(11) . . ?
C43 C42 H42 117.5 . . ?
C41 C42 H42 117.5 . . ?
C42 C43 C44 117.0(12) . . ?
C42 C43 H43 121.5 . . ?
C44 C43 H43 121.5 . . ?
C45 C44 C43 119.1(12) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 N33 123.2(12) . . ?
C44 C45 H45 118.4 . . ?
N33 C45 H45 118.4 . . ?
N46 C46 C47 128.5(12) . . ?
N46 C46 H46 115.8 . . ?
C47 C46 H46 115.8 . . ?
C46 C47 C48 114.6(12) . . ?
C46 C47 H47 122.7 . . ?
C48 C47 H47 122.7 . . ?
C47 C48 C49 120.6(11) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 C48 120.3(12) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 N46 122.2(11) . . ?
C49 C50 C51 127.1(11) . . ?
N46 C50 C51 110.6(9) . . ?
N47 C51 C52 120.1(10) . . ?
N47 C51 C50 116.9(9) . . ?
C52 C51 C50 123.0(10) . . ?
C53 C52 C51 117.3(11) . . ?
C53 C52 H52 121.4 . . ?
C51 C52 H52 121.4 . . ?
C54 C53 C52 122.3(12) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C53 C54 C55 118.3(12) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
N47 C55 C54 120.0(11) . . ?
N47 C55 C56 116.0(10) . . ?
C54 C55 C56 124.0(11) . . ?
C57 C56 N48 124.6(11) . . ?
C57 C56 C55 126.5(12) . . ?
N48 C56 C55 108.7(9) . . ?
C56 C57 C58 117.0(13) . . ?
C56 C57 H57 121.5 . . ?
C58 C57 H57 121.5 . . ?
C59 C58 C57 121.8(13) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
C58 C59 C60 118.3(14) . . ?
C58 C59 H59 120.9 . . ?
C60 C59 H59 120.9 . . ?
C59 C60 N48 126.4(13) . . ?
C59 C60 H60 116.8 . . ?
N48 C60 H60 116.8 . . ?
C35 N31 C31 115.7(10) . . ?
C35 N31 Co2 116.4(8) . . ?
C31 N31 Co2 127.6(8) . . ?
C36 N32 C40 121.3(10) . . ?
C36 N32 Co2 119.8(8) . . ?
C40 N32 Co2 118.5(8) . . ?
C41 N33 C45 117.5(10) . . ?
C41 N33 Co2 114.2(8) . . ?
C45 N33 Co2 127.8(8) . . ?
C46 N46 C50 113.7(9) . . ?
C46 N46 Co2 131.5(8) . . ?
C50 N46 Co2 114.7(7) . . ?
C55 N47 C51 122.0(10) . . ?
C55 N47 Co2 120.1(7) . . ?
C51 N47 Co2 117.9(7) . . ?
C60 N48 C56 111.3(10) . . ?
C60 N48 Co2 132.5(8) . . ?
C56 N48 Co2 116.2(7) . . ?
N47 Co2 N32 176.7(4) . . ?
N47 Co2 N48 79.0(4) . . ?
N32 Co2 N48 103.3(4) . . ?
N47 Co2 N46 79.7(4) . . ?
N32 Co2 N46 98.1(4) . . ?
N48 Co2 N46 158.6(4) . . ?
N47 Co2 N31 101.5(4) . . ?
N32 Co2 N31 76.1(4) . . ?
N48 Co2 N31 90.4(4) . . ?
N46 Co2 N31 95.4(3) . . ?
N47 Co2 N33 105.1(4) . . ?
N32 Co2 N33 77.3(4) . . ?
N48 Co2 N33 93.7(4) . . ?
N46 Co2 N33 90.3(3) . . ?
N31 Co2 N33 153.4(4) . . ?
C62 C61 N61 122.8(11) . . ?
C62 C61 H61 118.6 . . ?
N61 C61 H61 118.6 . . ?
C61 C62 C63 120.0(12) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 115.9(12) . . ?
C64 C63 H63 122.0 . . ?
C62 C63 H63 122.0 . . ?
C63 C64 C65 125.1(11) . . ?
C63 C64 H64 117.4 . . ?
C65 C64 H64 117.4 . . ?
N61 C65 C64 119.3(11) . . ?
N61 C65 C66 114.3(10) . . ?
C64 C65 C66 126.5(10) . . ?
N62 C66 C67 119.6(12) . . ?
N62 C66 C65 114.5(10) . . ?
C67 C66 C65 125.9(12) . . ?
C66 C67 C68 118.0(13) . . ?
C66 C67 H67 121.0 . . ?
C68 C67 H67 121.0 . . ?
C69 C68 C67 120.5(13) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 119.6(13) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
N62 C70 C69 117.5(12) . . ?
N62 C70 C71 115.2(10) . . ?
C69 C70 C71 127.3(12) . . ?
N63 C71 C70 113.1(11) . . ?
N63 C71 C72 122.0(11) . . ?
C70 C71 C72 124.9(11) . . ?
C73 C72 C71 121.2(11) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C72 C73 C74 118.0(12) . . ?
C72 C73 H73 121.0 . . ?
C74 C73 H73 121.0 . . ?
C75 C74 C73 120.5(12) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 N63 121.6(11) . . ?
C74 C75 H75 119.2 . . ?
N63 C75 H75 119.2 . . ?
N76 C76 C77 126.9(13) . . ?
N76 C76 H76 116.6 . . ?
C77 C76 H76 116.6 . . ?
C78 C77 C76 116.1(13) . . ?
C78 C77 H77 122.0 . . ?
C76 C77 H77 122.0 . . ?
C77 C78 C79 123.4(12) . . ?
C77 C78 H78 118.3 . . ?
C79 C78 H78 118.3 . . ?
C80 C79 C78 116.8(11) . . ?
C80 C79 H79 121.6 . . ?
C78 C79 H79 121.6 . . ?
C79 C80 N76 122.9(10) . . ?
C79 C80 C81 125.7(11) . . ?
N76 C80 C81 111.4(9) . . ?
N77 C81 C82 116.3(10) . . ?
N77 C81 C80 117.7(9) . . ?
C82 C81 C80 126.0(10) . . ?
C83 C82 C81 122.8(11) . . ?
C83 C82 H82 118.6 . . ?
C81 C82 H82 118.6 . . ?
C82 C83 C84 119.7(10) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
C83 C84 C85 117.9(11) . . ?
C83 C84 H84 121.0 . . ?
C85 C84 H84 121.0 . . ?
N77 C85 C84 118.2(10) . . ?
N77 C85 C86 118.3(9) . . ?
C84 C85 C86 123.4(10) . . ?
C87 C86 N78 121.1(10) . . ?
C87 C86 C85 125.6(10) . . ?
N78 C86 C85 113.3(9) . . ?
C86 C87 C88 119.3(12) . . ?
C86 C87 H87 120.3 . . ?
C88 C87 H87 120.3 . . ?
C89 C88 C87 121.2(11) . . ?
C89 C88 H88 119.4 . . ?
C87 C88 H88 119.4 . . ?
C88 C89 C90 116.7(12) . . ?
C88 C89 H89 121.7 . . ?
C90 C89 H89 121.7 . . ?
N78 C90 C89 124.2(11) . . ?
N78 C90 H90 117.9 . . ?
C89 C90 H90 117.9 . . ?
C65 N61 C61 116.7(10) . . ?
C65 N61 Co3 116.1(8) . . ?
C61 N61 Co3 126.7(8) . . ?
C70 N62 C66 124.4(10) . . ?
C70 N62 Co3 117.7(8) . . ?
C66 N62 Co3 117.8(8) . . ?
C71 N63 C75 115.7(10) . . ?
C71 N63 Co3 117.8(8) . . ?
C75 N63 Co3 126.4(7) . . ?
C76 N76 C80 113.6(9) . . ?
C76 N76 Co3 130.6(8) . . ?
C80 N76 Co3 115.7(7) . . ?
C85 N77 C81 124.8(9) . . ?
C85 N77 Co3 117.1(7) . . ?
C81 N77 Co3 118.1(7) . . ?
C90 N78 C86 117.3(9) . . ?
C90 N78 Co3 129.9(7) . . ?
C86 N78 Co3 112.7(7) . . ?
N77 Co3 N62 177.6(3) . . ?
N77 Co3 N61 104.4(4) . . ?
N62 Co3 N61 76.2(4) . . ?
N77 Co3 N63 104.0(4) . . ?
N62 Co3 N63 75.5(4) . . ?
N61 Co3 N63 151.6(4) . . ?
N77 Co3 N76 77.1(4) . . ?
N62 Co3 N76 105.2(3) . . ?
N61 Co3 N76 94.4(4) . . ?
N63 Co3 N76 90.0(4) . . ?
N77 Co3 N78 78.6(3) . . ?
N62 Co3 N78 99.1(3) . . ?
N61 Co3 N78 90.3(4) . . ?
N63 Co3 N78 97.1(4) . . ?
N76 Co3 N78 155.7(4) . . ?
N91 C91 C92 118.6(11) . . ?
N91 C91 H91 120.7 . . ?
C92 C91 H91 120.7 . . ?
C91 C92 C93 121.2(10) . . ?
C91 C92 H92 119.4 . . ?
C93 C92 H92 119.4 . . ?
C94 C93 C92 118.0(10) . . ?
C94 C93 H93 121.0 . . ?
C92 C93 H93 121.0 . . ?
C93 C94 C95 117.9(11) . . ?
C93 C94 H94 121.0 . . ?
C95 C94 H94 121.0 . . ?
N91 C95 C94 122.3(9) . . ?
N91 C95 C96 117.1(8) . . ?
C94 C95 C96 120.5(10) . . ?
C97 C96 N92 119.4(10) . . ?
C97 C96 C95 129.1(9) . . ?
N92 C96 C95 111.4(8) . . ?
C96 C97 C98 121.9(11) . . ?
C96 C97 H97 119.1 . . ?
C98 C97 H97 119.1 . . ?
C97 C98 C97 115.6(15) 2 . ?
C97 C98 H98 122.2 2 . ?
C97 C98 H98 122.2 . . ?
N101 C101 C102 123.6(12) . . ?
N101 C101 H101 118.2 . . ?
C102 C101 H101 118.2 . . ?
C103 C102 C101 119.0(12) . . ?
C103 C102 H102 120.5 . . ?
C101 C102 H102 120.5 . . ?
C102 C103 C104 119.3(11) . . ?
C102 C103 H103 120.4 . . ?
C104 C103 H103 120.4 . . ?
C105 C104 C103 115.4(10) . . ?
C105 C104 H104 122.3 . . ?
C103 C104 H104 122.3 . . ?
N101 C105 C104 122.9(10) . . ?
N101 C105 C106 116.2(9) . . ?
C104 C105 C106 120.9(10) . . ?
N102 C106 C107 120.8(10) . . ?
N102 C106 C105 113.1(9) . . ?
C107 C106 C105 125.7(10) . . ?
C106 C107 C108 120.7(13) . . ?
C106 C107 H107 119.7 . . ?
C108 C107 H107 119.7 . . ?
C107 C108 C107 117.0(17) . 2 ?
C107 C108 H108 121.5 . . ?
C107 C108 H108 121.5 2 . ?
C95 N91 C91 121.8(8) . . ?
C95 N91 Co4 113.8(6) . . ?
C91 N91 Co4 124.3(7) . . ?
C96 N92 C96 121.8(12) . 2 ?
C96 N92 Co4 119.1(6) . . ?
C96 N92 Co4 119.1(6) 2 . ?
C101 N101 C105 119.8(10) . . ?
C101 N101 Co4 128.9(8) . . ?
C105 N101 Co4 110.9(7) . . ?
C106 N102 C106 119.8(12) 2 . ?
C106 N102 Co4 120.1(6) 2 . ?
C106 N102 Co4 120.1(6) . . ?
N92 Co4 N102 180.000(1) . . ?
N92 Co4 N91 78.5(3) . . ?
N102 Co4 N91 101.5(3) . . ?
N92 Co4 N91 78.5(3) . 2 ?
N102 Co4 N91 101.5(3) . 2 ?
N91 Co4 N91 157.1(5) . 2 ?
N92 Co4 N101 101.0(2) . . ?
N102 Co4 N101 79.0(2) . . ?
N91 Co4 N101 90.5(3) . . ?
N91 Co4 N101 93.9(3) 2 . ?
N92 Co4 N101 101.0(2) . 2 ?
N102 Co4 N101 79.0(2) . 2 ?
N91 Co4 N101 93.9(3) . 2 ?
N91 Co4 N101 90.5(3) 2 2 ?
N101 Co4 N101 158.0(5) . 2 ?
N111 C111 C112 121.7(11) . . ?
N111 C111 H111 119.1 . . ?
C112 C111 H111 119.1 . . ?
C111 C112 C113 119.1(10) . . ?
C111 C112 H112 120.4 . . ?
C113 C112 H112 120.4 . . ?
C114 C113 C112 117.2(10) . . ?
C114 C113 H113 121.4 . . ?
C112 C113 H113 121.4 . . ?
C113 C114 C115 120.6(11) . . ?
C113 C114 H114 119.7 . . ?
C115 C114 H114 119.7 . . ?
N111 C115 C114 121.2(10) . . ?
N111 C115 C116 116.7(8) . . ?
C114 C115 C116 122.1(10) . . ?
C117 C116 N112 124.4(10) . . ?
C117 C116 C115 126.0(10) . . ?
N112 C116 C115 109.7(9) . . ?
C116 C117 C118 119.4(12) . . ?
C116 C117 H117 120.3 . . ?
C118 C117 H117 120.3 . . ?
C117 C118 C117 116.9(16) . 2_556 ?
C117 C118 H118 121.6 . . ?
C117 C118 H118 121.6 2_556 . ?
N121 C121 C122 123.9(11) . . ?
N121 C121 H121 118.0 . . ?
C122 C121 H121 118.0 . . ?
C123 C122 C121 117.6(11) . . ?
C123 C122 H122 121.2 . . ?
C121 C122 H122 121.2 . . ?
C122 C123 C124 120.9(10) . . ?
C122 C123 H123 119.5 . . ?
C124 C123 H123 119.5 . . ?
C125 C124 C123 114.9(10) . . ?
C125 C124 H124 122.5 . . ?
C123 C124 H124 122.5 . . ?
N121 C125 C124 122.4(10) . . ?
N121 C125 C126 115.3(9) . . ?
C124 C125 C126 122.2(10) . . ?
N122 C126 C127 123.0(11) . . ?
N122 C126 C125 111.2(8) . . ?
C127 C126 C125 125.6(11) . . ?
C126 C127 C128 118.5(13) . . ?
C126 C127 H127 120.7 . . ?
C128 C127 H127 120.7 . . ?
C127 C128 C127 119.8(16) 2_556 . ?
C127 C128 H128 120.1 2_556 . ?
C127 C128 H128 120.1 . . ?
C115 N111 C111 120.1(8) . . ?
C115 N111 Co5 115.0(6) . . ?
C111 N111 Co5 124.9(7) . . ?
C116 N112 C116 115.6(12) . 2_556 ?
C116 N112 Co5 122.2(6) . . ?
C116 N112 Co5 122.2(6) 2_556 . ?
C121 N121 C125 120.1(10) . . ?
C121 N121 Co5 125.6(8) . . ?
C125 N121 Co5 113.7(7) . . ?
C126 N122 C126 117.1(12) 2_556 . ?
C126 N122 Co5 121.5(6) 2_556 . ?
C126 N122 Co5 121.5(6) . . ?
N112 Co5 N122 180.000(2) . . ?
N112 Co5 N111 76.4(3) . 2_556 ?
N122 Co5 N111 103.6(3) . 2_556 ?
N112 Co5 N111 76.4(3) . . ?
N122 Co5 N111 103.6(3) . . ?
N111 Co5 N111 152.8(5) 2_556 . ?
N112 Co5 N121 102.7(3) . . ?
N122 Co5 N121 77.3(3) . . ?
N111 Co5 N121 94.5(3) 2_556 . ?
N111 Co5 N121 91.4(3) . . ?
N112 Co5 N121 102.7(3) . 2_556 ?
N122 Co5 N121 77.3(3) . 2_556 ?
N111 Co5 N121 91.4(3) 2_556 2_556 ?
N111 Co5 N121 94.5(3) . 2_556 ?
N121 Co5 N121 154.6(5) . 2_556 ?
C202 C201 C205 123.4(8) . . ?
C202 C201 S201 117.6(7) . . ?
C205 C201 S201 119.0(7) . . ?
C201 C202 C206 120.2(8) . . ?
C201 C202 S202 123.7(7) . . ?
C206 C202 S202 116.0(7) . . ?
C204 C203 C207 120.7(8) . . ?
C204 C203 S203 121.2(7) . . ?
C207 C203 S203 117.9(7) . . ?
C203 C204 C208 122.9(9) . . ?
C203 C204 S204 120.2(6) . . ?
C208 C204 S204 116.9(8) . . ?
N201 C205 C201 178.7(13) . . ?
N202 C206 C202 175.5(14) . . ?
N203 C207 C203 178.1(15) . . ?
N204 C208 C204 177.0(13) . . ?
C201 S201 Ni66 104.0(3) . . ?
C202 S202 Ni66 102.6(3) . . ?
C203 S203 Ni66 102.6(3) . . ?
C204 S204 Ni66 103.6(3) . . ?
S202 Ni66 S203 87.22(13) . . ?
S202 Ni66 S204 178.27(14) . . ?
S203 Ni66 S204 91.96(12) . . ?
S202 Ni66 S201 92.02(12) . . ?
S203 Ni66 S201 178.91(15) . . ?
S204 Ni66 S201 88.77(11) . . ?
C212 C211 C215 124.0(8) . . ?
C212 C211 S211 117.6(7) . . ?
C215 C211 S211 117.2(8) . . ?
C211 C212 C216 121.4(8) . . ?
C211 C212 S212 122.9(7) . . ?
C216 C212 S212 115.6(7) . . ?
C214 C213 C217 121.6(8) . . ?
C214 C213 S213 121.4(7) . . ?
C217 C213 S213 117.0(7) . . ?
C213 C214 C218 120.1(8) . . ?
C213 C214 S214 119.3(7) . . ?
C218 C214 S214 120.6(8) . . ?
N211 C215 C211 179.0(14) . . ?
N212 C216 C212 179.4(13) . . ?
N213 C217 C213 177.0(14) . . ?
N214 C218 C214 178.5(13) . . ?
C211 S211 Ni77 104.8(3) . . ?
C212 S212 Ni77 102.4(4) . . ?
C213 S213 Ni77 102.8(3) . . ?
C214 S214 Ni77 104.0(3) . . ?
S211 Ni77 S212 92.16(13) . . ?
S211 Ni77 S213 178.55(15) . . ?
S212 Ni77 S213 89.17(13) . . ?
S211 Ni77 S214 86.67(13) . . ?
S212 Ni77 S214 178.77(14) . . ?
S213 Ni77 S214 92.00(12) . . ?
C312 C311 C315 123.2(19) . . ?
C312 C311 S311 117.8(11) . . ?
C315 C311 S311 117.2(16) . . ?
C311 C312 C316 121.2(15) . . ?
C311 C312 S312 122.5(12) . . ?
C316 C312 S312 114.9(14) . . ?
C314 C313 C317 121.4(14) . . ?
C314 C313 S313 121.3(11) . . ?
C317 C313 S313 117.3(14) . . ?
C313 C314 C318 118.9(14) . . ?
C313 C314 S314 118.9(12) . . ?
C318 C314 S314 121.9(14) . . ?
N311 C315 C311 174(9) . . ?
N312 C316 C312 164(6) . . ?
N313 C317 C313 169(7) . . ?
N314 C318 C314 172(7) . . ?
C311 S311 Ni37 104.4(7) . . ?
C312 S312 Ni37 101.9(7) . . ?
C313 S313 Ni37 102.8(7) . . ?
C314 S314 Ni37 104.3(7) . . ?
S311 Ni37 S312 92.4(4) . . ?
S311 Ni37 S314 87.6(5) . . ?
S312 Ni37 S314 179.2(12) . . ?
S311 Ni37 S313 178.9(10) . . ?
S312 Ni37 S313 87.9(5) . . ?
S314 Ni37 S313 92.0(4) . . ?
C222 C221 C225 123.6(10) . . ?
C222 C221 S221 117.0(9) . . ?
C225 C221 S221 119.4(9) . . ?
C221 C222 C226 120.3(10) . . ?
C221 C222 S222 123.5(9) . . ?
C226 C222 S222 116.1(9) . . ?
C224 C223 C227 122.4(11) . . ?
C224 C223 S223 121.5(9) . . ?
C227 C223 S223 116.0(9) . . ?
C223 C224 C228 122.1(12) . . ?
C223 C224 S224 119.0(9) . . ?
C228 C224 S224 118.3(11) . . ?
N221 C225 C221 176(2) . . ?
N222 C226 C222 175(2) . . ?
N223 C227 C223 179(2) . . ?
N224 C228 C224 175(3) . . ?
C221 S221 Ni88 104.3(4) . . ?
C222 S222 Ni88 102.9(4) . . ?
C223 S223 Ni88 103.3(4) . . ?
C224 S224 Ni88 105.0(5) . . ?
S222 Ni88 S224 178.0(3) . . ?
S222 Ni88 S221 92.2(2) . . ?
S224 Ni88 S221 89.6(2) . . ?
S222 Ni88 S223 87.1(2) . . ?
S224 Ni88 S223 91.1(2) . . ?
S221 Ni88 S223 177.3(6) . . ?
C322 C321 C325 123.2(13) . . ?
C322 C321 S321 116.7(10) . . ?
C325 C321 S321 119.3(12) . . ?
C321 C322 C326 120.7(12) . . ?
C321 C322 S322 124.1(10) . . ?
C326 C322 S322 115.2(11) . . ?
C324 C323 C327 122.7(13) . . ?
C324 C323 S323 121.0(10) . . ?
C327 C323 S323 116.2(12) . . ?
C323 C324 C328 122.3(13) . . ?
C323 C324 S324 119.1(11) . . ?
C328 C324 S324 117.5(13) . . ?
N321 C325 C321 175(3) . . ?
N322 C326 C322 178(4) . . ?
N323 C327 C323 177(3) . . ?
N324 C328 C324 177(4) . . ?
C321 S321 Ni38 103.8(6) . . ?
C322 S322 Ni38 102.0(5) . . ?
C323 S323 Ni38 103.7(5) . . ?
C324 S324 Ni38 105.0(6) . . ?
S322 Ni38 S321 93.0(3) . . ?
S322 Ni38 S324 178.7(5) . . ?
S321 Ni38 S324 88.2(3) . . ?
S322 Ni38 S323 87.7(3) . . ?
S321 Ni38 S323 178.9(7) . . ?
S324 Ni38 S323 91.1(3) . . ?
C232 C231 C235 122.4(11) . . ?
C232 C231 S231 117.1(8) . . ?
C235 C231 S231 120.5(10) . . ?
C231 C232 C236 119.4(13) . . ?
C231 C232 S232 123.2(9) . . ?
C236 C232 S232 116.8(12) . . ?
C234 C233 C237 119.9(11) . . ?
C234 C233 S233 122.5(10) . . ?
C237 C233 S233 117.4(10) . . ?
C233 C234 C238 122.9(12) . . ?
C233 C234 S234 117.4(10) . . ?
C238 C234 S234 118.9(11) . . ?
N231 C235 C231 176.2(19) . . ?
N232 C236 C232 178(3) . . ?
N233 C237 C233 173.5(19) . . ?
N234 C238 C234 177(2) . . ?
C231 S231 Ni99 104.9(4) . . ?
C232 S232 Ni99 103.2(5) . . ?
C233 S233 Ni99 103.1(5) . . ?
C234 S234 Ni99 105.7(5) . . ?
S234 Ni99 S232 178.5(3) . . ?
S234 Ni99 S233 91.1(2) . . ?
S232 Ni99 S233 89.4(2) . . ?
S234 Ni99 S231 88.5(2) . . ?
S232 Ni99 S231 90.9(2) . . ?
S233 Ni99 S231 179.6(3) . . ?
C332 C331 C335 123.5(12) . . ?
C332 C331 S331 116.9(10) . . ?
C335 C331 S331 119.2(11) . . ?
C331 C332 C336 118.7(12) . . ?
C331 C332 S332 123.7(10) . . ?
C336 C332 S332 117.6(12) . . ?
C334 C333 C337 118.5(13) . . ?
C334 C333 S333 123.1(11) . . ?
C337 C333 S333 118.2(12) . . ?
C333 C334 C338 124.4(13) . . ?
C333 C334 S334 117.4(11) . . ?
C338 C334 S334 117.8(12) . . ?
N331 C335 C331 175(2) . . ?
N332 C336 C332 174(3) . . ?
N333 C337 C333 179(4) . . ?
N334 C338 C334 178(2) . . ?
C331 S331 Ni39 105.3(5) . . ?
C332 S332 Ni39 103.1(5) . . ?
C333 S333 Ni39 102.8(6) . . ?
C334 S334 Ni39 104.6(5) . . ?
S333 Ni39 S334 91.9(3) . . ?
S333 Ni39 S331 179.0(4) . . ?
S334 Ni39 S331 88.7(2) . . ?
S333 Ni39 S332 88.8(3) . . ?
S334 Ni39 S332 179.2(3) . . ?
S331 Ni39 S332 90.6(3) . . ?
 
_diffrn_measured_fraction_theta_max    0.960
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.960
_refine_diff_density_max    0.715
_refine_diff_density_min   -0.784
_refine_diff_density_rms    0.094
