#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316292.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4316292
loop_
_publ_author_name
'Guo-Bi Li'
'Hua-Cai Fang'
'Yue-Peng Cai'
'Zheng-Yuan Zhou'
'Praveen K. Thallapally'
'Jian Tian'
_publ_section_title
;
 Construction of a Novel Zn-Ni Trinuclear Schiff Base and a Ni2+
 Chemosensor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7241
_journal_page_last               7243
_journal_paper_doi               10.1021/ic101036m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C26 H36 N6 Ni2 O4 S2 Zn'
_chemical_formula_sum            'C26 H36 N6 Ni2 O4 S2 Zn'
_chemical_formula_weight         743.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.070(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.594(6)
_cell_length_b                   20.878(7)
_cell_length_c                   18.011(7)
_cell_measurement_reflns_used    1152
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.70
_cell_measurement_theta_min      3.85
_cell_volume                     6417(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_av_sigmaI/netI    0.1882
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28079
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.673
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         11562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.2183
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2503
_reflns_number_gt                4281
_reflns_number_total             11562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101036m_si_003.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316292
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ni3 Ni 0.29319(3) 0.31503(3) 0.27207(4) 0.0488(2) Uani 1 1 d . . .
Ni4 Ni 0.51329(3) 0.26326(3) 0.25467(4) 0.0527(2) Uani 1 1 d . . .
Ni1 Ni -0.02342(3) 0.86717(3) 0.24680(4) 0.0528(2) Uani 1 1 d . . .
Ni2 Ni 0.20440(3) 0.81899(3) 0.25196(4) 0.0556(2) Uani 1 1 d . . .
Zn2 Zn 0.43158(4) 0.40093(4) 0.24711(4) 0.0799(3) Uani 1 1 d . . .
Zn1 Zn 0.06521(4) 0.73307(4) 0.27069(4) 0.0819(3) Uani 1 1 d . . .
S2 S 0.18128(10) 0.57594(9) 0.46058(10) 0.0922(6) Uani 1 1 d . . .
C2 C -0.0777(3) 0.7807(3) 0.3407(3) 0.0601(19) Uani 1 1 d . . .
C9 C 0.0256(3) 0.9505(3) 0.1445(3) 0.0654(19) Uani 1 1 d . . .
C6 C -0.0824(3) 0.9820(3) 0.2828(4) 0.082(2) Uani 1 1 d . . .
H6A H -0.1317 0.9920 0.2469 0.099 Uiso 1 1 calc R . .
H6B H -0.0792 1.0069 0.3289 0.099 Uiso 1 1 calc R . .
C11 C 0.0401(2) 0.8354(3) 0.1225(3) 0.0530(17) Uani 1 1 d . . .
C12 C 0.0553(3) 0.7824(3) 0.0711(3) 0.0630(18) Uani 1 1 d . . .
H12A H 0.0966 0.7554 0.0990 0.094 Uiso 1 1 calc R . .
H12B H 0.0705 0.8006 0.0279 0.094 Uiso 1 1 calc R . .
H12C H 0.0085 0.7575 0.0535 0.094 Uiso 1 1 calc R . .
C4 C -0.1220(3) 0.8899(3) 0.3476(3) 0.0653(19) Uani 1 1 d . . .
C1 C -0.0795(3) 0.7101(3) 0.3663(3) 0.077(2) Uani 1 1 d . . .
H1A H -0.0954 0.6831 0.3221 0.115 Uiso 1 1 calc R . .
H1B H -0.1160 0.7057 0.3979 0.115 Uiso 1 1 calc R . .
H1C H -0.0282 0.6976 0.3949 0.115 Uiso 1 1 calc R . .
C5 C -0.1753(3) 0.9330(3) 0.3808(3) 0.096(2) Uani 1 1 d . . .
H5A H -0.1441 0.9634 0.4151 0.143 Uiso 1 1 calc R . .
H5B H -0.2047 0.9074 0.4082 0.143 Uiso 1 1 calc R . .
H5C H -0.2106 0.9553 0.3400 0.143 Uiso 1 1 calc R . .
C10 C 0.0410(3) 0.8967(3) 0.1018(3) 0.0645(19) Uani 1 1 d . . .
H10 H 0.0528 0.9051 0.0552 0.077 Uiso 1 1 calc R . .
C7 C -0.0185(3) 0.9983(3) 0.2500(4) 0.089(3) Uani 1 1 d . . .
H7A H 0.0279 1.0078 0.2902 0.107 Uiso 1 1 calc R . .
H7B H -0.0315 1.0359 0.2177 0.107 Uiso 1 1 calc R . .
C3 C -0.1222(3) 0.8255(3) 0.3647(3) 0.072(2) Uani 1 1 d . . .
H3 H -0.1552 0.8118 0.3947 0.086 Uiso 1 1 calc R . .
C8 C 0.0427(4) 1.0171(3) 0.1185(4) 0.096(3) Uani 1 1 d . . .
H8A H -0.0058 1.0389 0.0971 0.143 Uiso 1 1 calc R . .
H8B H 0.0723 1.0136 0.0804 0.143 Uiso 1 1 calc R . .
H8C H 0.0723 1.0409 0.1614 0.143 Uiso 1 1 calc R . .
C13 C 0.1152(3) 0.8278(3) 0.4449(3) 0.081(2) Uani 1 1 d . . .
H13A H 0.0597 0.8357 0.4318 0.122 Uiso 1 1 calc R . .
H13B H 0.1391 0.8506 0.4909 0.122 Uiso 1 1 calc R . .
H13C H 0.1247 0.7828 0.4528 0.122 Uiso 1 1 calc R . .
C14 C 0.1489(3) 0.8500(3) 0.3820(3) 0.0588(18) Uani 1 1 d . . .
C16 C 0.2096(3) 0.9390(3) 0.3262(3) 0.066(2) Uani 1 1 d . . .
C15 C 0.1780(3) 0.9120(3) 0.3822(3) 0.075(2) Uani 1 1 d . . .
H15 H 0.1760 0.9377 0.4238 0.090 Uiso 1 1 calc R . .
C17 C 0.2272(4) 1.0111(3) 0.3312(4) 0.113(3) Uani 1 1 d . . .
H17A H 0.2823 1.0178 0.3364 0.169 Uiso 1 1 calc R . .
H17B H 0.2123 1.0287 0.3747 0.169 Uiso 1 1 calc R . .
H17C H 0.1981 1.0317 0.2854 0.169 Uiso 1 1 calc R . .
C19 C 0.2908(3) 0.8892(3) 0.1688(3) 0.089(2) Uani 1 1 d . . .
H19A H 0.3468 0.8904 0.1912 0.107 Uiso 1 1 calc R . .
H19B H 0.2819 0.8990 0.1147 0.107 Uiso 1 1 calc R . .
C18 C 0.2520(4) 0.9360(3) 0.2055(4) 0.106(3) Uani 1 1 d . . .
H18A H 0.2080 0.9540 0.1681 0.127 Uiso 1 1 calc R . .
H18B H 0.2881 0.9705 0.2254 0.127 Uiso 1 1 calc R . .
C21 C 0.2771(3) 0.7774(3) 0.1391(3) 0.076(2) Uani 1 1 d . . .
C24 C 0.1800(3) 0.6244(3) 0.1953(4) 0.093(3) Uani 1 1 d . . .
H24A H 0.1831 0.6118 0.2472 0.140 Uiso 1 1 calc R . .
H24B H 0.2134 0.5973 0.1740 0.140 Uiso 1 1 calc R . .
H24C H 0.1269 0.6204 0.1657 0.140 Uiso 1 1 calc R . .
C23 C 0.2058(3) 0.6918(3) 0.1939(3) 0.065(2) Uani 1 1 d . . .
C22 C 0.2548(3) 0.7136(3) 0.1478(3) 0.071(2) Uani 1 1 d . . .
H22 H 0.2745 0.6826 0.1203 0.085 Uiso 1 1 calc R . .
C20 C 0.3268(3) 0.7876(4) 0.0814(4) 0.117(3) Uani 1 1 d . . .
H20A H 0.2962 0.8094 0.0372 0.176 Uiso 1 1 calc R . .
H20B H 0.3435 0.7469 0.0664 0.176 Uiso 1 1 calc R . .
H20C H 0.3718 0.8131 0.1044 0.176 Uiso 1 1 calc R . .
C26 C 0.3359(3) 0.2856(3) 0.1349(3) 0.0620(19) Uani 1 1 d . . .
C25 C 0.3586(3) 0.3106(3) 0.0670(3) 0.079(2) Uani 1 1 d . . .
H25A H 0.3295 0.3489 0.0497 0.118 Uiso 1 1 calc R . .
H25B H 0.3475 0.2790 0.0271 0.118 Uiso 1 1 calc R . .
H25C H 0.4136 0.3201 0.0799 0.118 Uiso 1 1 calc R . .
C28 C 0.2874(3) 0.1940(3) 0.1988(3) 0.0588(18) Uani 1 1 d . . .
C27 C 0.3111(3) 0.2230(3) 0.1380(3) 0.066(2) Uani 1 1 d . . .
H27 H 0.3101 0.1975 0.0954 0.079 Uiso 1 1 calc R . .
C29 C 0.2744(3) 0.1229(3) 0.1948(4) 0.090(2) Uani 1 1 d . . .
H29A H 0.3050 0.1033 0.2406 0.134 Uiso 1 1 calc R . .
H29B H 0.2901 0.1059 0.1512 0.134 Uiso 1 1 calc R . .
H29C H 0.2199 0.1140 0.1900 0.134 Uiso 1 1 calc R . .
C35 C 0.3019(3) 0.4391(3) 0.3405(3) 0.0604(18) Uani 1 1 d . . .
C34 C 0.2526(3) 0.4200(3) 0.3839(3) 0.068(2) Uani 1 1 d . . .
H34 H 0.2364 0.4512 0.4135 0.082 Uiso 1 1 calc R . .
C33 C 0.2231(2) 0.3563(3) 0.3885(3) 0.0633(19) Uani 1 1 d . . .
C31 C 0.2042(3) 0.2453(3) 0.3524(3) 0.070(2) Uani 1 1 d . . .
H31A H 0.1501 0.2457 0.3230 0.084 Uiso 1 1 calc R . .
H31B H 0.2051 0.2344 0.4050 0.084 Uiso 1 1 calc R . .
C32 C 0.1706(3) 0.3469(3) 0.4436(3) 0.084(2) Uani 1 1 d . . .
H32A H 0.1283 0.3186 0.4210 0.127 Uiso 1 1 calc R . .
H32B H 0.1498 0.3876 0.4539 0.127 Uiso 1 1 calc R . .
H32C H 0.2006 0.3287 0.4905 0.127 Uiso 1 1 calc R . .
C30 C 0.2506(3) 0.1973(3) 0.3197(3) 0.074(2) Uani 1 1 d . . .
H30A H 0.2966 0.1843 0.3584 0.088 Uiso 1 1 calc R . .
H30B H 0.2189 0.1596 0.3026 0.088 Uiso 1 1 calc R . .
C36 C 0.3323(3) 0.5055(3) 0.3423(4) 0.081(2) Uani 1 1 d . . .
H36A H 0.3429 0.5156 0.2939 0.122 Uiso 1 1 calc R . .
H36B H 0.3796 0.5092 0.3820 0.122 Uiso 1 1 calc R . .
H36C H 0.2938 0.5348 0.3523 0.122 Uiso 1 1 calc R . .
C38 C 0.5582(3) 0.3521(3) 0.1558(3) 0.0586(18) Uani 1 1 d . . .
C40 C 0.6018(3) 0.2411(3) 0.1466(3) 0.075(2) Uani 1 1 d . . .
C41 C 0.6544(3) 0.1982(3) 0.1111(3) 0.094(2) Uani 1 1 d . . .
H41A H 0.6869 0.1723 0.1503 0.141 Uiso 1 1 calc R . .
H41B H 0.6869 0.2244 0.0877 0.141 Uiso 1 1 calc R . .
H41C H 0.6224 0.1710 0.0730 0.141 Uiso 1 1 calc R . .
C37 C 0.5587(3) 0.4207(3) 0.1300(3) 0.085(2) Uani 1 1 d . . .
H37A H 0.5061 0.4338 0.1061 0.128 Uiso 1 1 calc R . .
H37B H 0.5907 0.4244 0.0941 0.128 Uiso 1 1 calc R . .
H37C H 0.5794 0.4475 0.1735 0.128 Uiso 1 1 calc R . .
C39 C 0.6007(3) 0.3079(3) 0.1289(3) 0.0663(19) Uani 1 1 d . . .
H39 H 0.6314 0.3218 0.0966 0.080 Uiso 1 1 calc R . .
C42 C 0.5674(3) 0.1456(3) 0.2110(3) 0.078(2) Uani 1 1 d . . .
H42A H 0.5613 0.1208 0.1645 0.094 Uiso 1 1 calc R . .
H42B H 0.6175 0.1352 0.2452 0.094 Uiso 1 1 calc R . .
C43 C 0.5034(3) 0.1318(3) 0.2478(3) 0.079(2) Uani 1 1 d . . .
H43A H 0.5141 0.0925 0.2772 0.095 Uiso 1 1 calc R . .
H43B H 0.4545 0.1266 0.2093 0.095 Uiso 1 1 calc R . .
C45 C 0.4803(3) 0.1791(3) 0.3652(3) 0.0642(19) Uani 1 1 d . . .
C47 C 0.4691(2) 0.2936(2) 0.3902(3) 0.0503(16) Uani 1 1 d . . .
C48 C 0.4605(3) 0.3464(3) 0.4438(3) 0.070(2) Uani 1 1 d . . .
H48A H 0.5015 0.3773 0.4463 0.105 Uiso 1 1 calc R . .
H48B H 0.4640 0.3290 0.4938 0.105 Uiso 1 1 calc R . .
H48C H 0.4105 0.3668 0.4255 0.105 Uiso 1 1 calc R . .
C46 C 0.4723(3) 0.2322(3) 0.4114(3) 0.0602(18) Uani 1 1 d . . .
H46 H 0.4691 0.2236 0.4612 0.072 Uiso 1 1 calc R . .
C44 C 0.4673(3) 0.1124(3) 0.3949(4) 0.098(3) Uani 1 1 d . . .
H44A H 0.4225 0.0930 0.3613 0.147 Uiso 1 1 calc R . .
H44B H 0.4586 0.1160 0.4454 0.147 Uiso 1 1 calc R . .
H44C H 0.5128 0.0864 0.3968 0.147 Uiso 1 1 calc R . .
C49 C -0.0424(3) 0.6438(3) 0.1452(3) 0.069(2) Uani 1 1 d . . .
C50 C 0.1368(2) 0.6303(3) 0.4043(3) 0.0567(17) Uani 1 1 d . . .
C51 C 0.5558(3) 0.4907(3) 0.3658(3) 0.0631(19) Uani 1 1 d . . .
C52 C 0.3602(3) 0.5029(3) 0.1125(3) 0.0632(19) Uani 1 1 d . . .
N3 N 0.2228(2) 0.9061(2) 0.2710(2) 0.0627(15) Uani 1 1 d . . .
N4 N 0.2597(2) 0.8239(2) 0.1786(2) 0.0664(16) Uani 1 1 d . . .
N2 N -0.0034(2) 0.9427(2) 0.2038(2) 0.0612(15) Uani 1 1 d . . .
N1 N -0.0794(2) 0.9139(2) 0.3012(3) 0.0697(17) Uani 1 1 d . . .
N6 N 0.2407(2) 0.3087(2) 0.3490(2) 0.0537(14) Uani 1 1 d . . .
N5 N 0.2743(2) 0.2273(2) 0.2544(2) 0.0558(14) Uani 1 1 d . . .
N8 N 0.4972(2) 0.1865(2) 0.2992(2) 0.0622(15) Uani 1 1 d . . .
N7 N 0.5627(2) 0.2159(2) 0.1932(2) 0.0608(15) Uani 1 1 d . . .
N9 N -0.0049(3) 0.6686(2) 0.1949(3) 0.0794(19) Uani 1 1 d . . .
N10 N 0.1030(2) 0.6691(2) 0.3644(3) 0.0744(17) Uani 1 1 d . . .
N12 N 0.3890(2) 0.4669(2) 0.1591(3) 0.0811(18) Uani 1 1 d . . .
N11 N 0.5131(2) 0.4605(2) 0.3187(3) 0.0727(17) Uani 1 1 d . . .
S1 S -0.09610(17) 0.60747(13) 0.07142(13) 0.1666(12) Uani 1 1 d . . .
S3 S 0.61444(11) 0.53025(10) 0.43093(10) 0.1033(7) Uani 1 1 d . . .
S4 S 0.32001(11) 0.55384(11) 0.04808(12) 0.1175(8) Uani 1 1 d . . .
O2 O 0.02226(16) 0.81585(16) 0.18579(17) 0.0513(11) Uani 1 1 d . . .
O1 O -0.03213(16) 0.78929(16) 0.29532(18) 0.0551(11) Uani 1 1 d . . .
O3 O 0.14914(17) 0.81051(16) 0.32829(18) 0.0520(11) Uani 1 1 d . . .
O4 O 0.17675(17) 0.73349(17) 0.23430(18) 0.0594(12) Uani 1 1 d . . .
O5 O 0.33961(17) 0.32672(15) 0.19081(18) 0.0522(11) Uani 1 1 d . . .
O6 O 0.32581(16) 0.39986(16) 0.29318(18) 0.0507(11) Uani 1 1 d . . .
O7 O 0.51829(17) 0.34218(17) 0.20549(18) 0.0564(11) Uani 1 1 d . . .
O8 O 0.47468(17) 0.31432(16) 0.32263(17) 0.0514(11) Uani 1 1 d . . .
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ni3 O5 175.04(16) . . ?
N6 Ni3 O6 95.76(17) . . ?
O5 Ni3 O6 82.18(14) . . ?
N6 Ni3 N5 87.48(19) . . ?
O5 Ni3 N5 95.10(17) . . ?
O6 Ni3 N5 172.59(14) . . ?
N8 Ni4 N7 86.6(2) . . ?
N8 Ni4 O8 95.29(18) . . ?
N7 Ni4 O8 173.50(15) . . ?
N8 Ni4 O7 174.05(15) . . ?
N7 Ni4 O7 95.94(18) . . ?
O8 Ni4 O7 82.83(15) . . ?
N2 Ni1 N1 87.2(2) . . ?
N2 Ni1 O2 95.29(18) . . ?
N1 Ni1 O2 173.35(16) . . ?
N2 Ni1 O1 173.77(15) . . ?
N1 Ni1 O1 95.59(19) . . ?
O2 Ni1 O1 82.58(15) . . ?
N4 Ni2 O4 95.38(19) . . ?
N4 Ni2 N3 88.8(2) . . ?
O4 Ni2 N3 174.64(17) . . ?
N4 Ni2 O3 177.66(19) . . ?
O4 Ni2 O3 82.76(15) . . ?
N3 Ni2 O3 93.15(18) . . ?
N11 Zn2 N12 98.12(18) . . ?
N11 Zn2 O6 106.71(16) . . ?
N12 Zn2 O6 96.38(16) . . ?
N11 Zn2 O7 96.45(15) . . ?
N12 Zn2 O7 104.86(17) . . ?
O6 Zn2 O7 145.93(13) . . ?
N11 Zn2 O8 91.41(15) . . ?
N12 Zn2 O8 168.18(16) . . ?
O6 Zn2 O8 87.50(12) . . ?
O7 Zn2 O8 66.90(12) . . ?
N11 Zn2 O5 168.62(16) . . ?
N12 Zn2 O5 91.48(15) . . ?
O6 Zn2 O5 65.89(12) . . ?
O7 Zn2 O5 86.93(12) . . ?
O8 Zn2 O5 79.88(11) . . ?
N9 Zn1 N10 97.75(18) . . ?
N9 Zn1 O1 96.33(16) . . ?
N10 Zn1 O1 106.37(16) . . ?
N9 Zn1 O4 103.48(17) . . ?
N10 Zn1 O4 96.27(15) . . ?
O1 Zn1 O4 147.51(14) . . ?
N9 Zn1 O3 166.80(17) . . ?
N10 Zn1 O3 92.39(15) . . ?
O1 Zn1 O3 88.84(12) . . ?
O4 Zn1 O3 66.84(12) . . ?
N9 Zn1 O2 90.17(15) . . ?
N10 Zn1 O2 169.59(16) . . ?
O1 Zn1 O2 65.82(12) . . ?
O4 Zn1 O2 88.39(12) . . ?
O3 Zn1 O2 80.85(11) . . ?
O1 C2 C3 127.0(5) . . ?
O1 C2 C1 112.6(5) . . ?
C3 C2 C1 120.4(5) . . ?
N2 C9 C10 120.7(5) . . ?
N2 C9 C8 120.9(5) . . ?
C10 C9 C8 118.4(5) . . ?
C7 C6 N1 109.7(5) . . ?
C7 C6 H6A 109.7 . . ?
N1 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
N1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O2 C11 C10 124.0(5) . . ?
O2 C11 C12 114.8(4) . . ?
C10 C11 C12 121.1(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C4 C3 122.1(5) . . ?
N1 C4 C5 120.8(5) . . ?
C3 C4 C5 117.0(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C10 C9 126.0(5) . . ?
C11 C10 H10 117.0 . . ?
C9 C10 H10 117.0 . . ?
C6 C7 N2 108.0(5) . . ?
C6 C7 H7A 110.1 . . ?
N2 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
N2 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C2 C3 C4 124.6(6) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 C15 122.4(5) . . ?
O3 C14 C13 117.2(5) . . ?
C15 C14 C13 120.4(5) . . ?
N3 C16 C15 121.9(5) . . ?
N3 C16 C17 120.1(6) . . ?
C15 C16 C17 117.9(6) . . ?
C16 C15 C14 126.1(6) . . ?
C16 C15 H15 116.9 . . ?
C14 C15 H15 116.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C19 N4 109.6(5) . . ?
C18 C19 H19A 109.7 . . ?
N4 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
N4 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C19 C18 N3 111.2(5) . . ?
C19 C18 H18A 109.4 . . ?
N3 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
N3 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N4 C21 C22 123.0(5) . . ?
N4 C21 C20 121.6(6) . . ?
C22 C21 C20 115.4(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C23 C22 119.2(5) . . ?
O4 C23 C24 117.2(5) . . ?
C22 C23 C24 123.4(6) . . ?
C21 C22 C23 126.7(6) . . ?
C21 C22 H22 116.7 . . ?
C23 C22 H22 116.7 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C26 C27 122.9(5) . . ?
O5 C26 C25 115.7(5) . . ?
C27 C26 C25 121.4(5) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C28 C27 121.3(5) . . ?
N5 C28 C29 121.2(5) . . ?
C27 C28 C29 117.4(5) . . ?
C26 C27 C28 126.6(5) . . ?
C26 C27 H27 116.7 . . ?
C28 C27 H27 116.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C35 C34 122.4(5) . . ?
O6 C35 C36 115.1(5) . . ?
C34 C35 C36 122.4(5) . . ?
C35 C34 C33 126.4(5) . . ?
C35 C34 H34 116.8 . . ?
C33 C34 H34 116.8 . . ?
N6 C33 C34 122.5(5) . . ?
N6 C33 C32 121.3(5) . . ?
C34 C33 C32 116.2(5) . . ?
N6 C31 C30 107.3(4) . . ?
N6 C31 H31A 110.2 . . ?
C30 C31 H31A 110.2 . . ?
N6 C31 H31B 110.2 . . ?
C30 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C30 C31 108.4(4) . . ?
N5 C30 H30A 110.0 . . ?
C31 C30 H30A 110.0 . . ?
N5 C30 H30B 110.0 . . ?
C31 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C38 C39 125.8(5) . . ?
O7 C38 C37 114.4(5) . . ?
C39 C38 C37 119.7(5) . . ?
N7 C40 C39 123.6(5) . . ?
N7 C40 C41 119.5(6) . . ?
C39 C40 C41 116.9(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C39 C40 124.4(5) . . ?
C38 C39 H39 117.8 . . ?
C40 C39 H39 117.8 . . ?
C43 C42 N7 106.4(4) . . ?
C43 C42 H42A 110.5 . . ?
N7 C42 H42A 110.5 . . ?
C43 C42 H42B 110.5 . . ?
N7 C42 H42B 110.5 . . ?
H42A C42 H42B 108.6 . . ?
C42 C43 N8 108.0(4) . . ?
C42 C43 H43A 110.1 . . ?
N8 C43 H43A 110.1 . . ?
C42 C43 H43B 110.1 . . ?
N8 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
N8 C45 C46 121.4(5) . . ?
N8 C45 C44 121.0(5) . . ?
C46 C45 C44 117.6(5) . . ?
O8 C47 C46 124.9(5) . . ?
O8 C47 C48 113.3(4) . . ?
C46 C47 C48 121.8(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C46 C45 126.0(5) . . ?
C47 C46 H46 117.0 . . ?
C45 C46 H46 117.0 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N9 C49 S1 178.9(6) . . ?
N10 C50 S2 178.1(5) . . ?
N11 C51 S3 178.6(5) . . ?
N12 C52 S4 179.3(6) . . ?
C16 N3 C18 122.6(5) . . ?
C16 N3 Ni2 127.8(4) . . ?
C18 N3 Ni2 109.4(4) . . ?
C21 N4 C19 118.8(5) . . ?
C21 N4 Ni2 126.8(4) . . ?
C19 N4 Ni2 114.3(4) . . ?
C9 N2 C7 121.3(5) . . ?
C9 N2 Ni1 127.5(4) . . ?
C7 N2 Ni1 110.9(4) . . ?
C4 N1 C6 120.6(5) . . ?
C4 N1 Ni1 125.9(4) . . ?
C6 N1 Ni1 113.1(4) . . ?
C33 N6 C31 119.8(4) . . ?
C33 N6 Ni3 125.6(4) . . ?
C31 N6 Ni3 113.4(3) . . ?
C28 N5 C30 121.9(5) . . ?
C28 N5 Ni3 127.0(4) . . ?
C30 N5 Ni3 110.6(3) . . ?
C45 N8 C43 122.8(5) . . ?
C45 N8 Ni4 126.4(4) . . ?
C43 N8 Ni4 110.7(4) . . ?
C40 N7 C42 121.3(5) . . ?
C40 N7 Ni4 124.1(4) . . ?
C42 N7 Ni4 113.8(4) . . ?
C49 N9 Zn1 166.6(5) . . ?
C50 N10 Zn1 162.4(5) . . ?
C52 N12 Zn2 174.7(5) . . ?
C51 N11 Zn2 172.2(5) . . ?
C11 O2 Ni1 124.3(3) . . ?
C11 O2 Zn1 134.1(3) . . ?
Ni1 O2 Zn1 99.17(14) . . ?
C2 O1 Ni1 123.5(3) . . ?
C2 O1 Zn1 133.3(3) . . ?
Ni1 O1 Zn1 102.28(15) . . ?
C14 O3 Ni2 126.5(3) . . ?
C14 O3 Zn1 133.6(3) . . ?
Ni2 O3 Zn1 97.36(14) . . ?
C23 O4 Ni2 127.6(3) . . ?
C23 O4 Zn1 130.7(3) . . ?
Ni2 O4 Zn1 99.62(16) . . ?
C26 O5 Ni3 124.7(3) . . ?
C26 O5 Zn2 132.8(3) . . ?
Ni3 O5 Zn2 97.97(14) . . ?
C35 O6 Ni3 125.9(3) . . ?
C35 O6 Zn2 131.6(3) . . ?
Ni3 O6 Zn2 100.23(15) . . ?
C38 O7 Ni4 124.5(3) . . ?
C38 O7 Zn2 133.1(3) . . ?
Ni4 O7 Zn2 102.10(15) . . ?
C47 O8 Ni4 122.6(3) . . ?
C47 O8 Zn2 136.3(3) . . ?
Ni4 O8 Zn2 100.53(14) . . ?
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
Ni3 N6 1.848(4) . ?
Ni3 O5 1.857(3) . ?
Ni3 O6 1.872(3) . ?
Ni3 N5 1.874(4) . ?
Ni4 N8 1.844(5) . ?
Ni4 N7 1.852(4) . ?
Ni4 O8 1.871(3) . ?
Ni4 O7 1.883(4) . ?
Ni1 N2 1.829(4) . ?
Ni1 N1 1.830(5) . ?
Ni1 O2 1.852(3) . ?
Ni1 O1 1.870(4) . ?
Ni2 N4 1.825(4) . ?
Ni2 O4 1.857(4) . ?
Ni2 N3 1.863(4) . ?
Ni2 O3 1.875(3) . ?
Zn2 N11 2.089(4) . ?
Zn2 N12 2.096(5) . ?
Zn2 O6 2.214(3) . ?
Zn2 O7 2.225(3) . ?
Zn2 O8 2.279(3) . ?
Zn2 O5 2.291(3) . ?
Zn1 N9 2.092(5) . ?
Zn1 N10 2.129(5) . ?
Zn1 O1 2.208(3) . ?
Zn1 O4 2.215(3) . ?
Zn1 O3 2.264(3) . ?
Zn1 O2 2.310(3) . ?
S2 C50 1.595(5) . ?
C2 O1 1.288(6) . ?
C2 C3 1.357(8) . ?
C2 C1 1.547(8) . ?
C9 N2 1.300(7) . ?
C9 C10 1.424(8) . ?
C9 C8 1.521(8) . ?
C6 C7 1.433(9) . ?
C6 N1 1.458(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C11 O2 1.318(6) . ?
C11 C10 1.336(8) . ?
C11 C12 1.508(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C4 N1 1.349(7) . ?
C4 C3 1.379(8) . ?
C4 C5 1.521(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C10 H10 0.9300 . ?
C7 N2 1.489(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 H3 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C13 C14 1.475(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 O3 1.272(6) . ?
C14 C15 1.392(8) . ?
C16 N3 1.276(7) . ?
C16 C15 1.385(8) . ?
C16 C17 1.533(8) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C18 1.441(9) . ?
C19 N4 1.495(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 N3 1.530(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C21 N4 1.284(8) . ?
C21 C22 1.408(9) . ?
C21 C20 1.527(9) . ?
C24 C23 1.480(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 O4 1.316(7) . ?
C23 C22 1.410(8) . ?
C22 H22 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 O5 1.313(6) . ?
C26 C27 1.385(8) . ?
C26 C25 1.470(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C28 N5 1.287(7) . ?
C28 C27 1.399(8) . ?
C28 C29 1.501(8) . ?
C27 H27 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C35 O6 1.321(6) . ?
C35 C34 1.362(7) . ?
C35 C36 1.484(8) . ?
C34 C33 1.437(8) . ?
C34 H34 0.9300 . ?
C33 N6 1.303(7) . ?
C33 C32 1.523(7) . ?
C31 N6 1.479(7) . ?
C31 C30 1.501(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30 N5 1.479(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 O7 1.282(6) . ?
C38 C39 1.351(8) . ?
C38 C37 1.505(8) . ?
C40 N7 1.316(7) . ?
C40 C39 1.428(8) . ?
C40 C41 1.536(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39 0.9300 . ?
C42 C43 1.467(8) . ?
C42 N7 1.499(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 N8 1.491(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C45 N8 1.303(7) . ?
C45 C46 1.414(8) . ?
C45 C44 1.529(8) . ?
C47 O8 1.317(6) . ?
C47 C46 1.336(7) . ?
C47 C48 1.497(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C46 H46 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C49 N9 1.103(7) . ?
C49 S1 1.619(6) . ?
C50 N10 1.147(6) . ?
C51 N11 1.171(6) . ?
C51 S3 1.593(5) . ?
C52 N12 1.148(7) . ?
C52 S4 1.606(6) . ?
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
O2 C11 C10 C9 1.9(7) . . . . ?
C12 C11 C10 C9 178.3(4) . . . . ?
N2 C9 C10 C11 -11.0(7) . . . . ?
C8 C9 C10 C11 169.9(5) . . . . ?
N1 C6 C7 N2 34.4(6) . . . . ?
O1 C2 C3 C4 -4.4(8) . . . . ?
C1 C2 C3 C4 177.1(4) . . . . ?
N1 C4 C3 C2 3.6(8) . . . . ?
C5 C4 C3 C2 -179.1(5) . . . . ?
N3 C16 C15 C14 -7.6(8) . . . . ?
C17 C16 C15 C14 171.2(5) . . . . ?
O3 C14 C15 C16 0.4(8) . . . . ?
C13 C14 C15 C16 -178.6(5) . . . . ?
N4 C19 C18 N3 26.4(6) . . . . ?
N4 C21 C22 C23 6.2(8) . . . . ?
C20 C21 C22 C23 -176.3(5) . . . . ?
O4 C23 C22 C21 -0.4(7) . . . . ?
C24 C23 C22 C21 175.0(5) . . . . ?
O5 C26 C27 C28 -0.5(8) . . . . ?
C25 C26 C27 C28 -179.3(5) . . . . ?
N5 C28 C27 C26 11.7(7) . . . . ?
C29 C28 C27 C26 -171.0(5) . . . . ?
O6 C35 C34 C33 3.5(7) . . . . ?
C36 C35 C34 C33 -177.0(4) . . . . ?
C35 C34 C33 N6 -1.1(7) . . . . ?
C35 C34 C33 C32 178.1(4) . . . . ?
N6 C31 C30 N5 -37.8(5) . . . . ?
O7 C38 C39 C40 6.2(8) . . . . ?
C37 C38 C39 C40 -177.0(4) . . . . ?
N7 C40 C39 C38 -1.9(8) . . . . ?
C41 C40 C39 C38 -179.5(4) . . . . ?
N7 C42 C43 N8 -38.8(5) . . . . ?
O8 C47 C46 C45 -1.7(7) . . . . ?
C48 C47 C46 C45 180.0(4) . . . . ?
N8 C45 C46 C47 10.7(7) . . . . ?
C44 C45 C46 C47 -168.7(5) . . . . ?
C15 C16 N3 C18 175.4(5) . . . . ?
C17 C16 N3 C18 -3.3(7) . . . . ?
C15 C16 N3 Ni2 0.0(7) . . . . ?
C17 C16 N3 Ni2 -178.7(4) . . . . ?
C19 C18 N3 C16 157.3(5) . . . . ?
C19 C18 N3 Ni2 -26.6(5) . . . . ?
N4 Ni2 N3 C16 -169.6(4) . . . . ?
O4 Ni2 N3 C16 49.1(19) . . . . ?
O3 Ni2 N3 C16 9.1(4) . . . . ?
N4 Ni2 N3 C18 14.6(3) . . . . ?
O4 Ni2 N3 C18 -126.7(17) . . . . ?
O3 Ni2 N3 C18 -166.8(3) . . . . ?
C22 C21 N4 C19 175.9(4) . . . . ?
C20 C21 N4 C19 -1.5(7) . . . . ?
C22 C21 N4 Ni2 -0.1(7) . . . . ?
C20 C21 N4 Ni2 -177.5(3) . . . . ?
C18 C19 N4 C21 168.3(5) . . . . ?
C18 C19 N4 Ni2 -15.2(5) . . . . ?
O4 Ni2 N4 C21 -7.3(4) . . . . ?
N3 Ni2 N4 C21 176.0(4) . . . . ?
O3 Ni2 N4 C21 30(4) . . . . ?
O4 Ni2 N4 C19 176.5(3) . . . . ?
N3 Ni2 N4 C19 -0.1(3) . . . . ?
O3 Ni2 N4 C19 -146(4) . . . . ?
C10 C9 N2 C7 178.8(4) . . . . ?
C8 C9 N2 C7 -2.1(7) . . . . ?
C10 C9 N2 Ni1 4.2(6) . . . . ?
C8 C9 N2 Ni1 -176.7(3) . . . . ?
C6 C7 N2 C9 151.1(5) . . . . ?
C6 C7 N2 Ni1 -33.5(5) . . . . ?
N1 Ni1 N2 C9 -167.2(4) . . . . ?
O2 Ni1 N2 C9 6.6(4) . . . . ?
O1 Ni1 N2 C9 76.3(17) . . . . ?
N1 Ni1 N2 C7 17.7(3) . . . . ?
O2 Ni1 N2 C7 -168.5(3) . . . . ?
O1 Ni1 N2 C7 -98.8(17) . . . . ?
C3 C4 N1 C6 178.3(4) . . . . ?
C5 C4 N1 C6 1.2(7) . . . . ?
C3 C4 N1 Ni1 5.9(6) . . . . ?
C5 C4 N1 Ni1 -171.2(3) . . . . ?
C7 C6 N1 C4 165.1(5) . . . . ?
C7 C6 N1 Ni1 -21.6(5) . . . . ?
N2 Ni1 N1 C4 174.8(4) . . . . ?
O2 Ni1 N1 C4 62.9(17) . . . . ?
O1 Ni1 N1 C4 -10.8(4) . . . . ?
N2 Ni1 N1 C6 1.9(3) . . . . ?
O2 Ni1 N1 C6 -110.0(16) . . . . ?
O1 Ni1 N1 C6 176.3(3) . . . . ?
C34 C33 N6 C31 -175.9(4) . . . . ?
C32 C33 N6 C31 5.0(6) . . . . ?
C34 C33 N6 Ni3 -8.9(6) . . . . ?
C32 C33 N6 Ni3 172.0(3) . . . . ?
C30 C31 N6 C33 -165.0(4) . . . . ?
C30 C31 N6 Ni3 26.5(4) . . . . ?
O5 Ni3 N6 C33 -53(2) . . . . ?
O6 Ni3 N6 C33 12.3(4) . . . . ?
N5 Ni3 N6 C33 -174.4(4) . . . . ?
O5 Ni3 N6 C31 114.9(18) . . . . ?
O6 Ni3 N6 C31 -179.9(3) . . . . ?
N5 Ni3 N6 C31 -6.6(3) . . . . ?
C27 C28 N5 C30 -178.9(4) . . . . ?
C29 C28 N5 C30 3.8(6) . . . . ?
C27 C28 N5 Ni3 -7.0(6) . . . . ?
C29 C28 N5 Ni3 175.8(3) . . . . ?
C31 C30 N5 C28 -153.2(4) . . . . ?
C31 C30 N5 Ni3 33.7(4) . . . . ?
N6 Ni3 N5 C28 171.7(4) . . . . ?
O5 Ni3 N5 C28 -4.1(4) . . . . ?
O6 Ni3 N5 C28 -72.2(14) . . . . ?
N6 Ni3 N5 C30 -15.6(3) . . . . ?
O5 Ni3 N5 C30 168.6(3) . . . . ?
O6 Ni3 N5 C30 100.5(13) . . . . ?
C46 C45 N8 C43 -177.9(4) . . . . ?
C44 C45 N8 C43 1.4(7) . . . . ?
C46 C45 N8 Ni4 -0.2(6) . . . . ?
C44 C45 N8 Ni4 179.2(3) . . . . ?
C42 C43 N8 C45 -143.1(5) . . . . ?
C42 C43 N8 Ni4 38.9(5) . . . . ?
N7 Ni4 N8 C45 161.6(4) . . . . ?
O8 Ni4 N8 C45 -12.1(4) . . . . ?
O7 Ni4 N8 C45 -83.4(18) . . . . ?
N7 Ni4 N8 C43 -20.4(3) . . . . ?
O8 Ni4 N8 C43 165.8(3) . . . . ?
O7 Ni4 N8 C43 94.6(17) . . . . ?
C39 C40 N7 C42 -178.7(4) . . . . ?
C41 C40 N7 C42 -1.1(6) . . . . ?
C39 C40 N7 Ni4 -10.2(6) . . . . ?
C41 C40 N7 Ni4 167.4(3) . . . . ?
C43 C42 N7 C40 -166.3(4) . . . . ?
C43 C42 N7 Ni4 24.1(5) . . . . ?
N8 Ni4 N7 C40 -171.5(4) . . . . ?
O8 Ni4 N7 C40 -64.7(17) . . . . ?
O7 Ni4 N7 C40 13.9(4) . . . . ?
N8 Ni4 N7 C42 -2.2(3) . . . . ?
O8 Ni4 N7 C42 104.5(16) . . . . ?
O7 Ni4 N7 C42 -176.8(3) . . . . ?
S1 C49 N9 Zn1 63(33) . . . . ?
N10 Zn1 N9 C49 -171(2) . . . . ?
O1 Zn1 N9 C49 81(2) . . . . ?
O4 Zn1 N9 C49 -73(2) . . . . ?
O3 Zn1 N9 C49 -31(3) . . . . ?
O2 Zn1 N9 C49 16(2) . . . . ?
S2 C50 N10 Zn1 -151(15) . . . . ?
N9 Zn1 N10 C50 82.3(14) . . . . ?
O1 Zn1 N10 C50 -178.7(14) . . . . ?
O4 Zn1 N10 C50 -22.3(14) . . . . ?
O3 Zn1 N10 C50 -89.2(14) . . . . ?
O2 Zn1 N10 C50 -138.4(13) . . . . ?
S4 C52 N12 Zn2 78(44) . . . . ?
N11 Zn2 N12 C52 -114(5) . . . . ?
O6 Zn2 N12 C52 -6(5) . . . . ?
O7 Zn2 N12 C52 147(5) . . . . ?
O8 Zn2 N12 C52 103(5) . . . . ?
O5 Zn2 N12 C52 60(5) . . . . ?
S3 C51 N11 Zn2 47(26) . . . . ?
N12 Zn2 N11 C51 139(3) . . . . ?
O6 Zn2 N11 C51 39(3) . . . . ?
O7 Zn2 N11 C51 -115(3) . . . . ?
O8 Zn2 N11 C51 -48(3) . . . . ?
O5 Zn2 N11 C51 -9(4) . . . . ?
C10 C11 O2 Ni1 12.9(6) . . . . ?
C12 C11 O2 Ni1 -163.7(3) . . . . ?
C10 C11 O2 Zn1 -145.2(4) . . . . ?
C12 C11 O2 Zn1 38.2(5) . . . . ?
N2 Ni1 O2 C11 -14.9(3) . . . . ?
N1 Ni1 O2 C11 96.5(16) . . . . ?
O1 Ni1 O2 C11 171.0(3) . . . . ?
N2 Ni1 O2 Zn1 149.32(14) . . . . ?
N1 Ni1 O2 Zn1 -99.2(16) . . . . ?
O1 Ni1 O2 Zn1 -24.78(12) . . . . ?
N9 Zn1 O2 C11 -78.6(4) . . . . ?
N10 Zn1 O2 C11 141.7(8) . . . . ?
O1 Zn1 O2 C11 -175.5(4) . . . . ?
O4 Zn1 O2 C11 24.9(4) . . . . ?
O3 Zn1 O2 C11 91.6(4) . . . . ?
N9 Zn1 O2 Ni1 119.56(18) . . . . ?
N10 Zn1 O2 Ni1 -20.1(8) . . . . ?
O1 Zn1 O2 Ni1 22.69(12) . . . . ?
O4 Zn1 O2 Ni1 -136.95(14) . . . . ?
O3 Zn1 O2 Ni1 -70.16(13) . . . . ?
C3 C2 O1 Ni1 -4.4(6) . . . . ?
C1 C2 O1 Ni1 174.2(3) . . . . ?
C3 C2 O1 Zn1 162.3(4) . . . . ?
C1 C2 O1 Zn1 -19.0(6) . . . . ?
N2 Ni1 O1 C2 126.0(16) . . . . ?
N1 Ni1 O1 C2 10.0(3) . . . . ?
O2 Ni1 O1 C2 -163.6(3) . . . . ?
N2 Ni1 O1 Zn1 -44.1(17) . . . . ?
N1 Ni1 O1 Zn1 -160.14(15) . . . . ?
O2 Ni1 O1 Zn1 26.29(12) . . . . ?
N9 Zn1 O1 C2 81.3(4) . . . . ?
N10 Zn1 O1 C2 -18.8(4) . . . . ?
O4 Zn1 O1 C2 -151.1(4) . . . . ?
O3 Zn1 O1 C2 -110.9(4) . . . . ?
O2 Zn1 O1 C2 168.6(4) . . . . ?
N9 Zn1 O1 Ni1 -110.05(18) . . . . ?
N10 Zn1 O1 Ni1 149.93(15) . . . . ?
O4 Zn1 O1 Ni1 17.6(3) . . . . ?
O3 Zn1 O1 Ni1 57.78(14) . . . . ?
O2 Zn1 O1 Ni1 -22.71(11) . . . . ?
C15 C14 O3 Ni2 13.5(6) . . . . ?
C13 C14 O3 Ni2 -167.4(3) . . . . ?
C15 C14 O3 Zn1 -143.9(4) . . . . ?
C13 C14 O3 Zn1 35.2(6) . . . . ?
N4 Ni2 O3 C14 130(4) . . . . ?
O4 Ni2 O3 C14 167.6(4) . . . . ?
N3 Ni2 O3 C14 -15.9(4) . . . . ?
N4 Ni2 O3 Zn1 -66(4) . . . . ?
O4 Ni2 O3 Zn1 -28.67(12) . . . . ?
N3 Ni2 O3 Zn1 147.86(14) . . . . ?
N9 Zn1 O3 C14 143.1(7) . . . . ?
N10 Zn1 O3 C14 -76.6(4) . . . . ?
O1 Zn1 O3 C14 29.7(4) . . . . ?
O4 Zn1 O3 C14 -172.4(4) . . . . ?
O2 Zn1 O3 C14 95.4(4) . . . . ?
N9 Zn1 O3 Ni2 -18.8(7) . . . . ?
N10 Zn1 O3 Ni2 121.52(17) . . . . ?
O1 Zn1 O3 Ni2 -132.14(14) . . . . ?
O4 Zn1 O3 Ni2 25.72(12) . . . . ?
O2 Zn1 O3 Ni2 -66.45(13) . . . . ?
C22 C23 O4 Ni2 -10.8(6) . . . . ?
C24 C23 O4 Ni2 173.5(3) . . . . ?
C22 C23 O4 Zn1 149.5(3) . . . . ?
C24 C23 O4 Zn1 -26.2(6) . . . . ?
N4 Ni2 O4 C23 13.1(4) . . . . ?
N3 Ni2 O4 C23 154.2(17) . . . . ?
O3 Ni2 O4 C23 -165.4(4) . . . . ?
N4 Ni2 O4 Zn1 -151.89(15) . . . . ?
N3 Ni2 O4 Zn1 -10.8(18) . . . . ?
O3 Ni2 O4 Zn1 29.55(12) . . . . ?
N9 Zn1 O4 C23 -20.0(4) . . . . ?
N10 Zn1 O4 C23 79.6(4) . . . . ?
O1 Zn1 O4 C23 -145.9(4) . . . . ?
O3 Zn1 O4 C23 169.5(4) . . . . ?
O2 Zn1 O4 C23 -109.7(4) . . . . ?
N9 Zn1 O4 Ni2 144.37(17) . . . . ?
N10 Zn1 O4 Ni2 -116.08(17) . . . . ?
O1 Zn1 O4 Ni2 18.4(3) . . . . ?
O3 Zn1 O4 Ni2 -26.15(12) . . . . ?
O2 Zn1 O4 Ni2 54.59(14) . . . . ?
C27 C26 O5 Ni3 -14.1(6) . . . . ?
C25 C26 O5 Ni3 164.8(3) . . . . ?
C27 C26 O5 Zn2 136.6(4) . . . . ?
C25 C26 O5 Zn2 -44.5(6) . . . . ?
N6 Ni3 O5 C26 -106.7(19) . . . . ?
O6 Ni3 O5 C26 -172.5(4) . . . . ?
N5 Ni3 O5 C26 14.5(4) . . . . ?
N6 Ni3 O5 Zn2 94.6(18) . . . . ?
O6 Ni3 O5 Zn2 28.84(12) . . . . ?
N5 Ni3 O5 Zn2 -144.23(14) . . . . ?
N11 Zn2 O5 C26 -131.1(8) . . . . ?
N12 Zn2 O5 C26 81.4(4) . . . . ?
O6 Zn2 O5 C26 177.7(4) . . . . ?
O7 Zn2 O5 C26 -23.4(4) . . . . ?
O8 Zn2 O5 C26 -90.5(4) . . . . ?
N11 Zn2 O5 Ni3 25.0(8) . . . . ?
N12 Zn2 O5 Ni3 -122.60(18) . . . . ?
O6 Zn2 O5 Ni3 -26.27(12) . . . . ?
O7 Zn2 O5 Ni3 132.60(14) . . . . ?
O8 Zn2 O5 Ni3 65.52(13) . . . . ?
C34 C35 O6 Ni3 4.1(6) . . . . ?
C36 C35 O6 Ni3 -175.4(3) . . . . ?
C34 C35 O6 Zn2 -155.3(3) . . . . ?
C36 C35 O6 Zn2 25.2(6) . . . . ?
N6 Ni3 O6 C35 -10.0(3) . . . . ?
O5 Ni3 O6 C35 165.4(3) . . . . ?
N5 Ni3 O6 C35 -125.7(13) . . . . ?
N6 Ni3 O6 Zn2 154.40(14) . . . . ?
O5 Ni3 O6 Zn2 -30.15(12) . . . . ?
N5 Ni3 O6 Zn2 38.7(14) . . . . ?
N11 Zn2 O6 C35 18.6(4) . . . . ?
N12 Zn2 O6 C35 -81.9(4) . . . . ?
O7 Zn2 O6 C35 149.4(4) . . . . ?
O8 Zn2 O6 C35 109.3(4) . . . . ?
O5 Zn2 O6 C35 -170.6(4) . . . . ?
N11 Zn2 O6 Ni3 -144.53(16) . . . . ?
N12 Zn2 O6 Ni3 114.99(17) . . . . ?
O7 Zn2 O6 Ni3 -13.8(3) . . . . ?
O8 Zn2 O6 Ni3 -53.81(13) . . . . ?
O5 Zn2 O6 Ni3 26.22(11) . . . . ?
C39 C38 O7 Ni4 2.3(6) . . . . ?
C37 C38 O7 Ni4 -174.7(3) . . . . ?
C39 C38 O7 Zn2 -170.0(3) . . . . ?
C37 C38 O7 Zn2 13.0(6) . . . . ?
N8 Ni4 O7 C38 -124.9(17) . . . . ?
N7 Ni4 O7 C38 -10.3(3) . . . . ?
O8 Ni4 O7 C38 163.2(3) . . . . ?
N8 Ni4 O7 Zn2 49.4(17) . . . . ?
N7 Ni4 O7 Zn2 163.90(14) . . . . ?
O8 Ni4 O7 Zn2 -22.52(12) . . . . ?
N11 Zn2 O7 C38 -77.9(4) . . . . ?
N12 Zn2 O7 C38 22.3(4) . . . . ?
O6 Zn2 O7 C38 149.0(4) . . . . ?
O8 Zn2 O7 C38 -166.7(4) . . . . ?
O5 Zn2 O7 C38 113.0(4) . . . . ?
N11 Zn2 O7 Ni4 108.61(17) . . . . ?
N12 Zn2 O7 Ni4 -151.20(16) . . . . ?
O6 Zn2 O7 Ni4 -24.5(3) . . . . ?
O8 Zn2 O7 Ni4 19.83(11) . . . . ?
O5 Zn2 O7 Ni4 -60.48(13) . . . . ?
C46 C47 O8 Ni4 -16.0(6) . . . . ?
C48 C47 O8 Ni4 162.4(3) . . . . ?
C46 C47 O8 Zn2 152.9(4) . . . . ?
C48 C47 O8 Zn2 -28.7(6) . . . . ?
N8 Ni4 O8 C47 19.7(3) . . . . ?
N7 Ni4 O8 C47 -86.5(16) . . . . ?
O7 Ni4 O8 C47 -166.0(3) . . . . ?
N8 Ni4 O8 Zn2 -152.49(14) . . . . ?
N7 Ni4 O8 Zn2 101.3(15) . . . . ?
O7 Ni4 O8 Zn2 21.83(12) . . . . ?
N11 Zn2 O8 C47 73.3(4) . . . . ?
N12 Zn2 O8 C47 -142.9(7) . . . . ?
O6 Zn2 O8 C47 -33.4(4) . . . . ?
O7 Zn2 O8 C47 169.7(4) . . . . ?
O5 Zn2 O8 C47 -99.3(4) . . . . ?
N11 Zn2 O8 Ni4 -116.25(17) . . . . ?
N12 Zn2 O8 Ni4 27.5(8) . . . . ?
O6 Zn2 O8 Ni4 137.08(14) . . . . ?
O7 Zn2 O8 Ni4 -19.84(12) . . . . ?
O5 Zn2 O8 Ni4 71.13(14) . . . . ?
