#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210295.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_7210295
loop_
_publ_author_name
'Liu, Ju Yan'
'Liu, Zhong Yi'
'Zhang, Li Jun'
'Wang, You You'
'Yang, Pan'
'Wang, Ying'
'Ding, Bin'
'Zhao, Xiao Jun'
_publ_section_title
;
 Synthesis, structure, and characterization of a series of Ag(i), Cu(ii)
 and Ni(ii) complexes based on 2,5-dimethyl-1,3,4-thiodiazole
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6413
_journal_paper_doi               10.1039/c3ce40672e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C20 H44 Cl4 N9 Ni4.5 O28.5 S4'
_chemical_formula_weight         1400.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   25.7473(14)
_cell_length_b                   25.7473(14)
_cell_length_c                   23.3799(13)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.35
_cell_volume                     13422.6(13)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            66807
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    2.393
_exptl_absorpt_correction_T_max  0.6461
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         7890
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0442P)²+64.1226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                6624
_reflns_number_total             7890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40672e.txt
_cod_data_source_block           n110906c
_cod_original_sg_symbol_H-M      P-3c1
_cod_original_formula_sum        'C20 H44 Cl4 N9 Ni4.50 O28.50 S4'
_cod_database_code               7210295
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, 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
Ni1 Ni 0.63060(2) 0.20011(2) 0.08423(2) 0.01250(13) Uani 1 1 d . C .
Ni2 Ni 0.55333(2) 0.23760(2) 0.14963(2) 0.01184(13) Uani 1 1 d . C .
Ni3 Ni 0.55028(2) 0.33702(2) 0.21300(2) 0.01294(13) Uani 1 1 d . . .
Ni4 Ni 0.10665(3) 0.0000 0.2500 0.01406(17) Uani 1 2 d S . .
Ni5 Ni 0.12366(2) 0.10925(2) 0.18559(2) 0.01538(13) Uani 1 1 d . . .
Cl1 Cl 0.6667 0.3333 -0.10625(9) 0.0269(4) Uani 1 3 d S . .
Cl2 Cl 0.46777(11) 0.51002(12) 0.21625(12) 0.0365(6) Uani 0.50 1 d PD A -1
Cl3 Cl 0.38174(6) 0.35492(6) -0.10239(5) 0.0281(3) Uani 1 1 d . . .
Cl4 Cl 0.18991(6) 0.29795(5) 0.07132(5) 0.0296(3) Uani 1 1 d D . .
Cl5 Cl 0.3228(4) 0.1974(6) 0.2208(5) 0.034(2) Uani 0.243(11) 1 d P B 1
Cl5' Cl 0.31961(10) 0.1738(2) 0.20532(15) 0.0307(8) Uani 0.757(11) 1 d P B 2
Cl6 Cl 0.0000 0.0000 0.0000 0.0348(7) Uani 1 6 d S . .
S1 S 0.60579(6) 0.01193(5) 0.06262(6) 0.0324(3) Uani 1 1 d . C .
S2 S 0.45236(5) 0.13987(5) -0.01257(5) 0.0171(2) Uani 1 1 d . C .
S3 S 0.43104(5) 0.15980(5) 0.30682(5) 0.0215(2) Uani 1 1 d . C .
S4 S 0.22476(6) 0.02775(6) 0.09196(5) 0.0282(3) Uani 1 1 d . . .
O1 O 0.5160(3) 0.5003(3) 0.2054(3) 0.056(2) Uani 0.50 1 d PD A -1
O1A O 0.4738(4) 0.3402(4) 0.2097(4) 0.0218(13) Uani 0.470(8) 1 d PDU C 2
O1AA O 0.4865(3) 0.3611(3) 0.2326(3) 0.0218(13) Uani 0.530(8) 1 d PDU C 1
O2 O 0.58911(12) 0.18473(12) 0.16305(12) 0.0129(6) Uani 1 1 d D . .
H2 H 0.5639(16) 0.1492(8) 0.1709(19) 0.018(13) Uiso 1 1 d D . .
O3 O 0.68186(14) 0.23298(14) 0.01167(13) 0.0199(7) Uani 1 1 d . . .
H3A H 0.6814 0.2035 -0.0073 0.030 Uiso 1 1 d R C .
H3B H 0.6671 0.2503 -0.0100 0.030 Uiso 1 1 d R . .
O4 O 0.60922(12) 0.30571(12) 0.20755(12) 0.0129(6) Uani 1 1 d . C .
O5 O 0.52535(12) 0.29625(13) 0.13489(13) 0.0145(6) Uani 1 1 d D . .
H5 H 0.4894(8) 0.282(2) 0.126(2) 0.023(14) Uiso 1 1 d D . .
O6 O 0.62643(12) 0.27767(12) 0.09261(12) 0.0127(6) Uani 1 1 d . . .
O7 O 0.58822(14) 0.38463(14) 0.28696(13) 0.0221(7) Uani 1 1 d . C .
H7A H 0.6241 0.3888 0.2923 0.033 Uiso 1 1 d R . .
H7B H 0.5921 0.4207 0.2849 0.033 Uiso 1 1 d R . .
O8 O 0.05814(13) -0.08810(13) 0.23706(13) 0.0166(6) Uani 1 1 d D . .
H8 H 0.0795(18) -0.104(2) 0.235(2) 0.021(13) Uiso 1 1 d D . .
O9 O 0.05707(12) 0.02222(12) 0.19216(12) 0.0151(6) Uani 1 1 d . . .
O10 O 0.19646(14) 0.19351(14) 0.17382(15) 0.0272(8) Uani 1 1 d . . .
H10A H 0.2298 0.1927 0.1801 0.041 Uiso 1 1 d R . .
H10B H 0.1971 0.2056 0.1384 0.041 Uiso 1 1 d R . .
O11 O 0.08797(14) 0.12334(14) 0.11187(14) 0.0247(7) Uani 1 1 d . . .
H11D H 0.1165 0.1539 0.0928 0.037 Uiso 1 1 d R . .
H11E H 0.0731 0.0914 0.0897 0.037 Uiso 1 1 d R . .
O12 O 0.6667 0.3333 -0.0460(4) 0.080(3) Uani 1 3 d S . .
O13 O 0.6113(2) 0.3257(2) -0.1266(3) 0.0728(16) Uani 1 1 d . . .
O14 O 0.47460(18) 0.56227(17) 0.18729(17) 0.0474(11) Uani 1 1 d DU A -1
O15 O 0.4596(3) 0.5145(3) 0.2767(2) 0.063(3) Uani 0.50 1 d PD A -1
O16 O 0.4115(3) 0.4576(2) 0.1946(3) 0.074(3) Uani 0.50 1 d PDU A -1
O17 O 0.43743(15) 0.37169(15) -0.07410(17) 0.0343(9) Uani 1 1 d . . .
O18 O 0.34231(18) 0.29254(18) -0.0921(2) 0.0506(11) Uani 1 1 d . . .
O19 O 0.35775(18) 0.39009(18) -0.08095(16) 0.0388(9) Uani 1 1 d . . .
O20 O 0.3918(3) 0.3643(3) -0.16206(18) 0.0730(18) Uani 1 1 d . . .
O21 O 0.2303(5) 0.3203(5) 0.1147(4) 0.063(4) Uani 0.474(19) 1 d PDU D 1
O21' O 0.2354(4) 0.3049(5) 0.1115(4) 0.052(3) Uani 0.526(19) 1 d PD D 2
O22 O 0.1326(4) 0.2491(4) 0.0914(6) 0.044(4) Uani 0.474(19) 1 d PD D 1
O22' O 0.1381(4) 0.2410(3) 0.0792(5) 0.072(5) Uani 0.526(19) 1 d PD D 2
O23 O 0.1795(4) 0.3407(4) 0.0444(8) 0.065(5) Uani 0.474(19) 1 d PD D 1
O23' O 0.1743(3) 0.3438(3) 0.0855(5) 0.043(3) Uani 0.526(19) 1 d PD D 2
O24 O 0.2097(5) 0.2711(8) 0.0275(5) 0.089(7) Uani 0.474(19) 1 d PD D 1
O24' O 0.2114(4) 0.3063(5) 0.0156(3) 0.048(3) Uani 0.526(19) 1 d PD D 2
O25 O 0.3302(12) 0.1403(13) 0.2075(11) 0.046(7) Uani 0.243(11) 1 d PU B 1
O25' O 0.3160(3) 0.1160(4) 0.1991(3) 0.0449(17) Uani 0.757(11) 1 d P B 2
O26 O 0.271(3) 0.176(3) 0.252(3) 0.08(2) Uani 0.243(11) 1 d P B 1
O26' O 0.2815(7) 0.1718(6) 0.2529(5) 0.032(2) Uani 0.757(11) 1 d P B 2
O27 O 0.3120(11) 0.2250(13) 0.1739(12) 0.075(7) Uani 0.243(11) 1 d PU B 1
O27' O 0.2991(2) 0.1866(3) 0.1529(2) 0.048(2) Uani 0.757(11) 1 d P B 2
O28 O 0.3749(8) 0.2395(8) 0.2486(9) 0.043(5) Uani 0.243(11) 1 d PU B 1
O28' O 0.3796(2) 0.2195(2) 0.2143(3) 0.0418(19) Uani 0.757(11) 1 d P B 2
O29 O 0.0072(6) -0.0409(6) -0.0323(5) 0.130(4) Uani 0.67 1 d PU . .
O30 O 0.45473(16) 0.27320(16) -0.05660(16) 0.0314(8) Uani 1 1 d G . .
H30A H 0.4482 0.3025 -0.0639 0.047 Uiso 1 1 d G . .
H30B H 0.4210 0.2407 -0.0499 0.047 Uiso 1 1 d G . .
N1 N 0.62559(16) 0.11732(16) 0.07409(15) 0.0165(8) Uani 1 1 d . . .
N2 N 0.68113(17) 0.12275(17) 0.06552(17) 0.0218(8) Uani 1 1 d . C .
N3 N 0.54740(15) 0.17456(15) 0.04417(15) 0.0140(7) Uani 1 1 d . . .
N4 N 0.50870(15) 0.18240(15) 0.07929(15) 0.0141(7) Uani 1 1 d . C .
N5 N 0.49265(15) 0.20659(15) 0.21827(15) 0.0135(7) Uani 1 1 d . . .
N6 N 0.50047(15) 0.25376(15) 0.25273(15) 0.0133(7) Uani 1 1 d . C .
N7 N 0.16641(16) 0.06655(17) 0.14643(16) 0.0196(8) Uani 1 1 d . . .
N8 N 0.16624(16) 0.02245(16) 0.18055(16) 0.0189(8) Uani 1 1 d . . .
N13 N 0.3857(12) 0.3349(17) 0.2414(13) 0.091(4) Uani 0.470(8) 1 d PDU C 2
N13' N 0.3940(11) 0.3485(15) 0.2365(11) 0.091(4) Uani 0.530(8) 1 d PDU C 1
C1 C 0.6780(2) 0.0714(2) 0.0580(2) 0.0250(10) Uani 1 1 d . . .
C2 C 0.5817(2) 0.0620(2) 0.0740(2) 0.0243(10) Uani 1 1 d . C .
C3 C 0.7301(3) 0.0636(2) 0.0456(2) 0.0353(13) Uani 1 1 d . C .
H3C H 0.7294 0.0331 0.0713 0.053 Uiso 1 1 calc R . .
H3D H 0.7673 0.1017 0.0516 0.053 Uiso 1 1 calc R . .
H3E H 0.7281 0.0507 0.0059 0.053 Uiso 1 1 calc R . .
C4 C 0.5171(2) 0.0421(2) 0.0813(3) 0.0366(13) Uani 1 1 d . . .
H4A H 0.4978 0.0342 0.0436 0.055 Uiso 1 1 calc R C .
H4B H 0.5130 0.0737 0.1006 0.055 Uiso 1 1 calc R . .
H4C H 0.4978 0.0055 0.1043 0.055 Uiso 1 1 calc R . .
C5 C 0.45697(19) 0.16556(18) 0.05584(18) 0.0145(9) Uani 1 1 d . . .
C6 C 0.52438(19) 0.15326(18) -0.00613(18) 0.0160(9) Uani 1 1 d . C .
C7 C 0.40647(19) 0.1674(2) 0.0844(2) 0.0192(9) Uani 1 1 d . C .
H7C H 0.4015 0.1995 0.0676 0.029 Uiso 1 1 calc R . .
H7D H 0.4150 0.1750 0.1253 0.029 Uiso 1 1 calc R . .
H7E H 0.3695 0.1289 0.0790 0.029 Uiso 1 1 calc R . .
C8 C 0.5556(2) 0.1411(2) -0.05248(19) 0.0226(10) Uani 1 1 d . . .
H8A H 0.5265 0.1159 -0.0816 0.034 Uiso 1 1 calc R C .
H8B H 0.5755 0.1202 -0.0369 0.034 Uiso 1 1 calc R . .
H8C H 0.5856 0.1790 -0.0698 0.034 Uiso 1 1 calc R . .
C9 C 0.47122(18) 0.23626(18) 0.30021(18) 0.0160(9) Uani 1 1 d . . .
C10 C 0.45606(18) 0.15469(19) 0.24046(18) 0.0152(9) Uani 1 1 d . C .
C11 C 0.4703(2) 0.2768(2) 0.3447(2) 0.0229(10) Uani 1 1 d . C .
H11A H 0.4290 0.2616 0.3578 0.034 Uiso 1 1 calc R . .
H11B H 0.4859 0.3171 0.3287 0.034 Uiso 1 1 calc R . .
H11C H 0.4953 0.2786 0.3771 0.034 Uiso 1 1 calc R . .
C12 C 0.4354(2) 0.09689(19) 0.21121(19) 0.0198(9) Uani 1 1 d . . .
H12A H 0.4420 0.0701 0.2361 0.030 Uiso 1 1 calc R C .
H12B H 0.4580 0.1036 0.1756 0.030 Uiso 1 1 calc R . .
H12C H 0.3926 0.0786 0.2025 0.030 Uiso 1 1 calc R . .
C13 C 0.19594(19) -0.0009(2) 0.1581(2) 0.0208(10) Uani 1 1 d . . .
C14 C 0.1947(2) 0.0738(2) 0.0987(2) 0.0231(10) Uani 1 1 d . . .
C15 C 0.2056(2) -0.0469(2) 0.1867(2) 0.0299(11) Uani 1 1 d . . .
H15A H 0.1894 -0.0829 0.1627 0.045 Uiso 1 1 calc R . .
H15B H 0.1852 -0.0572 0.2238 0.045 Uiso 1 1 calc R . .
H15C H 0.2487 -0.0309 0.1925 0.045 Uiso 1 1 calc R . .
C16 C 0.2006(2) 0.1171(2) 0.0534(2) 0.0306(11) Uani 1 1 d . . .
H16A H 0.2403 0.1343 0.0357 0.046 Uiso 1 1 calc R . .
H16B H 0.1959 0.1492 0.0705 0.046 Uiso 1 1 calc R . .
H16C H 0.1696 0.0963 0.0243 0.046 Uiso 1 1 calc R . .
C18 C 0.4405(9) 0.3398(11) 0.2073(11) 0.077(4) Uani 0.530(8) 1 d PDU C 1
H18 H 0.4340 0.3193 0.1719 0.092 Uiso 0.530(8) 1 calc PR C 1
C18' C 0.4358(10) 0.3496(14) 0.2177(13) 0.077(4) Uani 0.470(8) 1 d PDU C 2
H18' H 0.4461 0.3851 0.1968 0.092 Uiso 0.470(8) 1 calc PR C 2
C19 C 0.3339(14) 0.3230(19) 0.2053(17) 0.112(7) Uani 0.530(8) 1 d PDU C 1
H19A H 0.3393 0.3146 0.1664 0.168 Uiso 0.530(8) 1 d PR C 1
H19B H 0.3038 0.2868 0.2233 0.168 Uiso 0.530(8) 1 d PR C 1
H19C H 0.3213 0.3523 0.2058 0.168 Uiso 0.530(8) 1 d PR C 1
C19' C 0.3313(16) 0.312(2) 0.2182(18) 0.112(7) Uani 0.470(8) 1 d PDU C 2
H19D H 0.3360 0.3068 0.1782 0.168 Uiso 0.470(8) 1 d PR C 2
H19E H 0.3038 0.2733 0.2346 0.168 Uiso 0.470(8) 1 d PR C 2
H19F H 0.3160 0.3385 0.2232 0.168 Uiso 0.470(8) 1 d PR C 2
C20 C 0.3984(14) 0.3656(13) 0.2988(11) 0.102(6) Uani 0.530(8) 1 d PDU C 1
H20A H 0.4387 0.3798 0.3116 0.153 Uiso 0.530(8) 1 d PR C 1
H20B H 0.3887 0.3968 0.3035 0.153 Uiso 0.530(8) 1 d PR C 1
H20C H 0.3712 0.3313 0.3210 0.153 Uiso 0.530(8) 1 d PR C 1
C20' C 0.3859(17) 0.3436(14) 0.2966(13) 0.102(6) Uani 0.470(8) 1 d PDU C 2
H20D H 0.4258 0.3597 0.3113 0.153 Uiso 0.470(8) 1 d PR C 2
H20E H 0.3720 0.3713 0.3037 0.153 Uiso 0.470(8) 1 d PR C 2
H20F H 0.3598 0.3061 0.3151 0.153 Uiso 0.470(8) 1 d PR C 2
C21 C 0.6667 0.3333 0.0890(3) 0.0114(14) Uani 1 3 d SU . .
C22 C 0.6667 0.3333 0.2090(3) 0.0101(14) Uani 1 3 d S . .
C23 C 0.0000 0.0000 0.1899(3) 0.0124(14) Uani 1 3 d SU . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 '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
O5 Ni1 O3 92.50(12) 2_655 .
O5 Ni1 O6 94.40(11) 2_655 .
O3 Ni1 O6 90.76(12) . .
O5 Ni1 O2 81.12(11) 2_655 .
O3 Ni1 O2 168.38(12) . .
O6 Ni1 O2 80.13(11) . .
O5 Ni1 N1 90.81(13) 2_655 .
O3 Ni1 N1 91.48(13) . .
O6 Ni1 N1 174.23(13) . .
O2 Ni1 N1 98.27(13) . .
O5 Ni1 N3 169.27(13) 2_655 .
O3 Ni1 N3 95.99(13) . .
O6 Ni1 N3 78.96(12) . .
O2 Ni1 N3 89.38(12) . .
N1 Ni1 N3 95.52(13) . .
O5 Ni2 O2 174.79(12) . .
O5 Ni2 N5 86.46(12) . .
O2 Ni2 N5 97.40(12) . .
O5 Ni2 N4 95.41(13) . .
O2 Ni2 N4 86.84(12) . .
N5 Ni2 N4 106.85(13) . .
O5 Ni2 O6 95.28(11) . .
O2 Ni2 O6 80.27(11) . .
N5 Ni2 O6 169.23(12) . .
N4 Ni2 O6 83.60(12) . .
O5 Ni2 O4 80.60(11) . .
O2 Ni2 O4 96.29(11) . .
N5 Ni2 O4 83.92(12) . .
N4 Ni2 O4 168.36(12) . .
O6 Ni2 O4 85.88(11) . .
O5 Ni2 Ni3 42.83(9) . .
O2 Ni2 Ni3 135.87(8) . .
N5 Ni2 Ni3 67.29(9) . .
N4 Ni2 Ni3 136.64(9) . .
O6 Ni2 Ni3 107.06(8) . .
O4 Ni2 Ni3 43.14(7) . .
O1A Ni3 O2 93.2(3) . 3_665
O1A Ni3 O5 85.6(3) . .
O2 Ni3 O5 81.54(11) 3_665 .
O1A Ni3 O4 161.1(3) . .
O2 Ni3 O4 98.09(11) 3_665 .
O5 Ni3 O4 81.16(11) . .
O1A Ni3 O7 101.0(3) . .
O2 Ni3 O7 92.64(12) 3_665 .
O5 Ni3 O7 171.46(12) . .
O4 Ni3 O7 93.57(12) . .
O1A Ni3 O1AA 20.0(2) . .
O2 Ni3 O1AA 91.0(2) 3_665 .
O5 Ni3 O1AA 105.0(2) . .
O4 Ni3 O1AA 169.8(2) . .
O7 Ni3 O1AA 81.2(2) . .
O1A Ni3 N6 87.0(3) . .
O2 Ni3 N6 171.28(13) 3_665 .
O5 Ni3 N6 89.78(12) . .
O4 Ni3 N6 79.57(12) . .
O7 Ni3 N6 95.89(13) . .
O1AA Ni3 N6 92.1(2) . .
O1A Ni3 Ni2 117.4(3) . .
O2 Ni3 Ni2 105.52(8) 3_665 .
O5 Ni3 Ni2 41.74(8) . .
O4 Ni3 Ni2 44.82(8) . .
O7 Ni3 Ni2 135.77(9) . .
O1AA Ni3 Ni2 136.7(2) . .
N6 Ni3 Ni2 66.87(9) . .
O8 Ni4 O8 173.39(17) . 6
O8 Ni4 N8 85.23(13) . 6
O8 Ni4 N8 98.71(13) 6 6
O8 Ni4 N8 98.71(13) . .
O8 Ni4 N8 85.23(13) 6 .
N8 Ni4 N8 107.5(2) 6 .
O8 Ni4 O9 95.22(11) . .
O8 Ni4 O9 79.87(11) 6 .
N8 Ni4 O9 168.69(13) 6 .
N8 Ni4 O9 83.62(12) . .
O8 Ni4 O9 79.87(11) . 6
O8 Ni4 O9 95.22(11) 6 6
N8 Ni4 O9 83.62(12) 6 6
N8 Ni4 O9 168.69(13) . 6
O9 Ni4 O9 85.33(15) . 6
O8 Ni5 O9 98.25(12) 2 .
O8 Ni5 O8 81.68(12) 2 6
O9 Ni5 O8 80.56(11) . 6
O8 Ni5 O10 88.35(13) 2 .
O9 Ni5 O10 173.35(13) . .
O8 Ni5 O10 99.67(13) 6 .
O8 Ni5 O11 93.90(13) 2 .
O9 Ni5 O11 93.00(12) . .
O8 Ni5 O11 171.54(12) 6 .
O10 Ni5 O11 87.36(13) . .
O8 Ni5 N7 169.00(13) 2 .
O9 Ni5 N7 80.28(13) . .
O8 Ni5 N7 87.33(13) 6 .
O10 Ni5 N7 93.08(14) . .
O11 Ni5 N7 97.05(14) . .
O12 Cl1 O13 109.6(3) . 2_655
O12 Cl1 O13 109.6(3) . 3_665
O13 Cl1 O13 109.4(3) 2_655 3_665
O12 Cl1 O13 109.6(3) . .
O13 Cl1 O13 109.4(3) 2_655 .
O13 Cl1 O13 109.4(3) 3_665 .
O1 Cl2 O14 112.1(3) . .
O1 Cl2 O15 111.6(3) . .
O14 Cl2 O15 109.9(3) . .
O1 Cl2 O16 108.9(3) . .
O14 Cl2 O16 107.2(3) . .
O15 Cl2 O16 106.9(3) . .
O20 Cl3 O19 109.9(2) . .
O20 Cl3 O18 108.9(3) . .
O19 Cl3 O18 111.5(3) . .
O20 Cl3 O17 109.4(3) . .
O19 Cl3 O17 109.5(2) . .
O18 Cl3 O17 107.6(2) . .
O21 Cl4 O24' 118.3(7) . .
O21 Cl4 O23 114.1(4) . .
O24' Cl4 O23 71.0(5) . .
O21 Cl4 O22' 117.8(8) . .
O24' Cl4 O22' 112.3(3) . .
O23 Cl4 O22' 114.8(6) . .
O21 Cl4 O21' 19.6(5) . .
O24' Cl4 O21' 110.8(3) . .
O23 Cl4 O21' 131.1(6) . .
O22' Cl4 O21' 109.2(3) . .
O21 Cl4 O22 110.9(4) . .
O24' Cl4 O22 126.1(7) . .
O23 Cl4 O22 108.1(4) . .
O22' Cl4 O22 16.7(7) . .
O21' Cl4 O22 108.0(8) . .
O21 Cl4 O23' 87.1(5) . .
O24' Cl4 O23' 109.6(3) . .
O23 Cl4 O23' 39.8(5) . .
O22' Cl4 O23' 108.0(3) . .
O21' Cl4 O23' 106.7(3) . .
O22 Cl4 O23' 93.1(6) . .
O21 Cl4 O24 110.5(4) . .
O24' Cl4 O24 38.0(6) . .
O23 Cl4 O24 107.8(4) . .
O22' Cl4 O24 88.4(8) . .
O21' Cl4 O24 93.4(5) . .
O22 Cl4 O24 105.1(4) . .
O23' Cl4 O24 147.3(5) . .
O26 Cl5 O28 116(3) . .
O26 Cl5 O27 102(3) . .
O28 Cl5 O27 109.1(14) . .
O26 Cl5 O25 106(3) . .
O28 Cl5 O25 107.1(13) . .
O27 Cl5 O25 117.0(16) . .
O28' Cl5' O27' 108.1(4) . .
O28' Cl5' O25' 110.6(4) . .
O27' Cl5' O25' 107.9(4) . .
O28' Cl5' O26' 110.5(7) . .
O27' Cl5' O26' 109.8(7) . .
O25' Cl5' O26' 110.0(6) . .
O29 Cl6 O29 93.0(8) 9 8
O29 Cl6 O29 180.0(12) 9 3
O29 Cl6 O29 87.0(8) 8 3
O29 Cl6 O29 87.0(8) 9 .
O29 Cl6 O29 87.0(8) 8 .
O29 Cl6 O29 93.0(8) 3 .
O29 Cl6 O29 93.0(8) 9 7
O29 Cl6 O29 93.0(8) 8 7
O29 Cl6 O29 87.0(8) 3 7
O29 Cl6 O29 180.0(11) . 7
O29 Cl6 O29 87.0(8) 9 2
O29 Cl6 O29 180.0(17) 8 2
O29 Cl6 O29 93.0(8) 3 2
O29 Cl6 O29 93.0(8) . 2
O29 Cl6 O29 87.0(8) 7 2
C2 S1 C1 88.6(2) . .
C5 S2 C6 88.9(2) . .
C10 S3 C9 88.4(2) . .
C13 S4 C14 88.0(2) . .
C18' O1A Ni3 165.5(17) . .
C18 O1AA Ni3 120.5(12) . .
Ni2 O2 Ni3 120.49(13) . 2_655
Ni2 O2 Ni1 95.68(12) . .
Ni3 O2 Ni1 98.20(12) 2_655 .
C22 O4 Ni3 131.05(18) . .
C22 O4 Ni2 126.6(3) . .
Ni3 O4 Ni2 92.04(11) . .
Ni2 O5 Ni1 123.76(14) . 3_665
Ni2 O5 Ni3 95.43(12) . .
Ni1 O5 Ni3 99.13(12) 3_665 .
C21 O6 Ni1 132.12(19) . .
C21 O6 Ni2 127.8(3) . .
Ni1 O6 Ni2 93.00(11) . .
Ni4 O8 Ni5 121.27(14) . 3
Ni4 O8 Ni5 96.70(13) . 6
Ni5 O8 Ni5 98.31(12) 3 6
C23 O9 Ni5 129.35(19) . .
C23 O9 Ni4 127.8(3) . .
Ni5 O9 Ni4 93.19(11) . .
C2 N1 N2 113.4(4) . .
C2 N1 Ni1 134.1(3) . .
N2 N1 Ni1 112.4(3) . .
C1 N2 N1 112.5(4) . .
C6 N3 N4 112.8(3) . .
C6 N3 Ni1 134.7(3) . .
N4 N3 Ni1 112.5(2) . .
C5 N4 N3 113.2(3) . .
C5 N4 Ni2 132.8(3) . .
N3 N4 Ni2 111.9(2) . .
C10 N5 N6 112.5(3) . .
C10 N5 Ni2 135.8(3) . .
N6 N5 Ni2 110.9(2) . .
C9 N6 N5 113.0(3) . .
C9 N6 Ni3 133.9(3) . .
N5 N6 Ni3 112.8(2) . .
C14 N7 N8 112.7(4) . .
C14 N7 Ni5 134.4(3) . .
N8 N7 Ni5 112.8(3) . .
C13 N8 N7 112.7(4) . .
C13 N8 Ni4 134.6(3) . .
N7 N8 Ni4 111.8(3) . .
C18' N13 C20' 118(3) . .
C18' N13 C19' 129(4) . .
C20' N13 C19' 113(3) . .
C18 N13' C20 122(2) . .
C18 N13' C19 116(3) . .
C20 N13' C19 120(3) . .
C18 N13' C20 120(2) . 4
C20 N13' C20 102(2) . 4
C19 N13' C20 57(2) . 4
N2 C1 C3 124.5(5) . .
N2 C1 S1 112.8(4) . .
C3 C1 S1 122.7(4) . .
N1 C2 C4 125.8(4) . .
N1 C2 S1 112.5(4) . .
C4 C2 S1 121.7(4) . .
N4 C5 C7 124.7(4) . .
N4 C5 S2 112.6(3) . .
C7 C5 S2 122.7(3) . .
N3 C6 C8 124.7(4) . .
N3 C6 S2 112.4(3) . .
C8 C6 S2 122.9(3) . .
N6 C9 C11 124.8(4) . .
N6 C9 S3 113.0(3) . .
C11 C9 S3 122.2(3) . .
N5 C10 C12 124.3(4) . .
N5 C10 S3 113.0(3) . .
C12 C10 S3 122.6(3) . .
N8 C13 C15 124.1(4) . .
N8 C13 S4 113.3(3) . .
C15 C13 S4 122.6(3) . .
N7 C14 C16 124.2(4) . .
N7 C14 S4 113.3(4) . .
C16 C14 S4 122.6(4) . .
O1AA C18 N13' 113(2) . .
O1A C18' N13 149(4) . .
N13' C19 C20 74(2) . 4
N13 C19' C19' 85(3) . 4
N13 C19' C20' 91(3) . 4
C19' C19' C20' 77(3) 4 4
N13' C20 C19 84(2) . 4
N13' C20 N13' 74(2) . 4
C19 C20 N13' 49.1(13) 4 4
N13 C20' C19' 82(2) . 4
O6 C21 O6 119.56(8) 2_655 .
O6 C21 O6 119.56(8) 2_655 3_665
O6 C21 O6 119.56(8) . 3_665
O4 C22 O4 119.93(3) 2_655 3_665
O4 C22 O4 119.93(3) 2_655 .
O4 C22 O4 119.93(3) 3_665 .
O9 C23 O9 119.84(5) 3 2
O9 C23 O9 119.84(5) 3 .
O9 C23 O9 119.84(5) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O5 2.025(3) 2_655
Ni1 O3 2.054(3) .
Ni1 O6 2.062(3) .
Ni1 O2 2.067(3) .
Ni1 N1 2.084(4) .
Ni1 N3 2.119(3) .
Ni2 O5 2.001(3) .
Ni2 O2 2.014(3) .
Ni2 N5 2.099(4) .
Ni2 N4 2.100(3) .
Ni2 O6 2.107(3) .
Ni2 O4 2.111(3) .
Ni2 Ni3 2.9926(7) .
Ni3 O1A 2.012(8) .
Ni3 O2 2.031(3) 3_665
Ni3 O5 2.044(3) .
Ni3 O4 2.048(3) .
Ni3 O7 2.061(3) .
Ni3 O1AA 2.077(7) .
Ni3 N6 2.087(3) .
Ni4 O8 1.991(3) .
Ni4 O8 1.991(3) 6
Ni4 N8 2.107(4) 6
Ni4 N8 2.107(4) .
Ni4 O9 2.125(3) .
Ni4 O9 2.125(3) 6
Ni5 O8 2.016(3) 2
Ni5 O9 2.035(3) .
Ni5 O8 2.055(3) 6
Ni5 O10 2.057(3) .
Ni5 O11 2.069(3) .
Ni5 N7 2.114(4) .
Cl1 O12 1.408(9) .
Cl1 O13 1.419(5) 2_655
Cl1 O13 1.419(5) 3_665
Cl1 O13 1.419(5) .
Cl2 O1 1.406(5) .
Cl2 O14 1.436(4) .
Cl2 O15 1.443(6) .
Cl2 O16 1.491(6) .
Cl3 O20 1.417(4) .
Cl3 O19 1.418(4) .
Cl3 O18 1.428(4) .
Cl3 O17 1.436(4) .
Cl4 O21 1.357(7) .
Cl4 O24' 1.389(6) .
Cl4 O23 1.406(6) .
Cl4 O22' 1.417(6) .
Cl4 O21' 1.441(6) .
Cl4 O22 1.457(7) .
Cl4 O23' 1.462(6) .
Cl4 O24 1.463(7) .
Cl5 O26 1.38(6) .
Cl5 O28 1.39(2) .
Cl5 O27 1.41(3) .
Cl5 O25 1.61(3) .
Cl5' O28' 1.413(5) .
Cl5' O27' 1.436(6) .
Cl5' O25' 1.453(8) .
Cl5' O26' 1.467(14) .
Cl6 O29 1.381(10) 9
Cl6 O29 1.381(10) 8
Cl6 O29 1.381(10) 3
Cl6 O29 1.381(10) .
Cl6 O29 1.381(10) 7
Cl6 O29 1.381(10) 2
S1 C2 1.706(5) .
S1 C1 1.722(5) .
S2 C5 1.712(4) .
S2 C6 1.715(4) .
S3 C10 1.710(4) .
S3 C9 1.713(4) .
S4 C13 1.715(5) .
S4 C14 1.717(5) .
O1A C18' 1.136(17) .
O1AA C18 1.185(17) .
O2 Ni3 2.031(3) 2_655
O4 C22 1.282(3) .
O5 Ni1 2.025(3) 3_665
O6 C21 1.284(3) .
O8 Ni5 2.016(3) 3
O8 Ni5 2.055(3) 6
O9 C23 1.284(3) .
N1 C2 1.303(6) .
N1 N2 1.380(5) .
N2 C1 1.296(6) .
N3 C6 1.308(6) .
N3 N4 1.382(5) .
N4 C5 1.298(5) .
N5 C10 1.298(5) .
N5 N6 1.386(5) .
N6 C9 1.290(5) .
N7 C14 1.294(6) .
N7 N8 1.386(5) .
N8 C13 1.295(6) .
N13 C18' 1.275(18) .
N13 C20' 1.308(18) .
N13 C19' 1.333(18) .
N13' C18 1.491(17) .
N13' C20 1.509(17) .
N13' C19 1.531(17) .
N13' C20 1.95(5) 4
C1 C3 1.483(7) .
C2 C4 1.487(7) .
C5 C7 1.483(6) .
C6 C8 1.473(6) .
C9 C11 1.483(6) .
C10 C12 1.474(6) .
C13 C15 1.487(7) .
C14 C16 1.488(7) .
C19 C20 1.69(5) 4
C19' C19' 1.73(10) 4
C19' C20' 1.81(6) 4
C20 C19 1.69(5) 4
C20 N13' 1.95(5) 4
C20' C19' 1.81(6) 4
C21 O6 1.284(3) 2_655
C21 O6 1.284(3) 3_665
C22 O4 1.282(3) 2_655
C22 O4 1.282(3) 3_665
C23 O9 1.284(3) 3
C23 O9 1.284(3) 2
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_4
O5 Ni2 Ni3 O1A 44.8(3) . .
O2 Ni2 Ni3 O1A -142.5(3) . .
N5 Ni2 Ni3 O1A -65.9(3) . .
N4 Ni2 Ni3 O1A 24.9(3) . .
O6 Ni2 Ni3 O1A 123.9(3) . .
O4 Ni2 Ni3 O1A -172.1(3) . .
O5 Ni2 Ni3 O2 -57.28(15) . 3_665
O2 Ni2 Ni3 O2 115.39(13) . 3_665
N5 Ni2 Ni3 O2 -167.96(13) . 3_665
N4 Ni2 Ni3 O2 -77.13(16) . 3_665
O6 Ni2 Ni3 O2 21.80(12) . 3_665
O4 Ni2 Ni3 O2 85.85(14) . 3_665
O2 Ni2 Ni3 O5 172.67(17) . .
N5 Ni2 Ni3 O5 -110.68(15) . .
N4 Ni2 Ni3 O5 -19.85(18) . .
O6 Ni2 Ni3 O5 79.08(14) . .
O4 Ni2 Ni3 O5 143.13(16) . .
O5 Ni2 Ni3 O4 -143.13(16) . .
O2 Ni2 Ni3 O4 29.53(16) . .
N5 Ni2 Ni3 O4 106.18(15) . .
N4 Ni2 Ni3 O4 -162.99(18) . .
O6 Ni2 Ni3 O4 -64.06(14) . .
O5 Ni2 Ni3 O7 -168.01(18) . .
O2 Ni2 Ni3 O7 4.66(18) . .
N5 Ni2 Ni3 O7 81.31(16) . .
N4 Ni2 Ni3 O7 172.14(19) . .
O6 Ni2 Ni3 O7 -88.93(15) . .
O4 Ni2 Ni3 O7 -24.87(17) . .
O5 Ni2 Ni3 O1AA 51.4(3) . .
O2 Ni2 Ni3 O1AA -135.9(3) . .
N5 Ni2 Ni3 O1AA -59.2(3) . .
N4 Ni2 Ni3 O1AA 31.6(3) . .
O6 Ni2 Ni3 O1AA 130.5(3) . .
O4 Ni2 Ni3 O1AA -165.4(3) . .
O5 Ni2 Ni3 N6 118.20(16) . .
O2 Ni2 Ni3 N6 -69.14(15) . .
N5 Ni2 Ni3 N6 7.52(14) . .
N4 Ni2 Ni3 N6 98.34(17) . .
O6 Ni2 Ni3 N6 -162.73(13) . .
O4 Ni2 Ni3 N6 -98.67(15) . .
O2 Ni3 O1A C18' -89(7) 3_665 .
O5 Ni3 O1A C18' -170(7) . .
O4 Ni3 O1A C18' 144(7) . .
O7 Ni3 O1A C18' 4(7) . .
O1AA Ni3 O1A C18' -5(7) . .
N6 Ni3 O1A C18' 100(7) . .
Ni2 Ni3 O1A C18' 162(7) . .
O1A Ni3 O1AA C18 0.8(18) . .
O2 Ni3 O1AA C18 97.4(17) 3_665 .
O5 Ni3 O1AA C18 15.9(17) . .
O4 Ni3 O1AA C18 -110(2) . .
O7 Ni3 O1AA C18 -170.1(17) . .
N6 Ni3 O1AA C18 -74.5(17) . .
Ni2 Ni3 O1AA C18 -16.7(18) . .
O5 Ni2 O2 Ni3 46.6(14) . 2_655
N5 Ni2 O2 Ni3 -91.13(17) . 2_655
N4 Ni2 O2 Ni3 162.28(17) . 2_655
O6 Ni2 O2 Ni3 78.24(16) . 2_655
O4 Ni2 O2 Ni3 -6.47(17) . 2_655
Ni3 Ni2 O2 Ni3 -26.3(2) . 2_655
O5 Ni2 O2 Ni1 -56.4(14) . .
N5 Ni2 O2 Ni1 165.88(12) . .
N4 Ni2 O2 Ni1 59.29(13) . .
O6 Ni2 O2 Ni1 -24.76(10) . .
O4 Ni2 O2 Ni1 -109.47(11) . .
Ni3 Ni2 O2 Ni1 -129.29(8) . .
O5 Ni1 O2 Ni2 121.44(12) 2_655 .
O3 Ni1 O2 Ni2 64.2(6) . .
O6 Ni1 O2 Ni2 25.35(11) . .
N1 Ni1 O2 Ni2 -149.04(13) . .
N3 Ni1 O2 Ni2 -53.55(12) . .
O5 Ni1 O2 Ni3 -0.53(11) 2_655 2_655
O3 Ni1 O2 Ni3 -57.8(6) . 2_655
O6 Ni1 O2 Ni3 -96.62(12) . 2_655
N1 Ni1 O2 Ni3 88.99(13) . 2_655
N3 Ni1 O2 Ni3 -175.52(13) . 2_655
O1A Ni3 O4 C22 167.5(9) . .
O2 Ni3 O4 C22 41.4(5) 3_665 .
O5 Ni3 O4 C22 121.5(5) . .
O7 Ni3 O4 C22 -51.8(5) . .
O1AA Ni3 O4 C22 -110.9(14) . .
N6 Ni3 O4 C22 -147.1(5) . .
Ni2 Ni3 O4 C22 145.3(5) . .
O1A Ni3 O4 Ni2 22.2(9) . .
O2 Ni3 O4 Ni2 -103.92(11) 3_665 .
O5 Ni3 O4 Ni2 -23.84(11) . .
O7 Ni3 O4 Ni2 162.91(12) . .
O1AA Ni3 O4 Ni2 103.9(13) . .
N6 Ni3 O4 Ni2 67.57(12) . .
O5 Ni2 O4 C22 -123.3(3) . .
O2 Ni2 O4 C22 52.5(3) . .
N5 Ni2 O4 C22 149.3(3) . .
N4 Ni2 O4 C22 -52.5(7) . .
O6 Ni2 O4 C22 -27.2(3) . .
Ni3 Ni2 O4 C22 -147.7(4) . .
O5 Ni2 O4 Ni3 24.42(11) . .
O2 Ni2 O4 Ni3 -159.80(11) . .
N5 Ni2 O4 Ni3 -62.99(12) . .
N4 Ni2 O4 Ni3 95.1(6) . .
O6 Ni2 O4 Ni3 120.47(11) . .
O2 Ni2 O5 Ni1 26.6(14) . 3_665
N5 Ni2 O5 Ni1 164.64(18) . 3_665
N4 Ni2 O5 Ni1 -88.75(18) . 3_665
O6 Ni2 O5 Ni1 -4.70(18) . 3_665
O4 Ni2 O5 Ni1 80.22(17) . 3_665
Ni3 Ni2 O5 Ni1 104.79(19) . 3_665
O2 Ni2 O5 Ni3 -78.2(13) . .
N5 Ni2 O5 Ni3 59.85(12) . .
N4 Ni2 O5 Ni3 166.45(12) . .
O6 Ni2 O5 Ni3 -109.50(11) . .
O4 Ni2 O5 Ni3 -24.57(11) . .
O1A Ni3 O5 Ni2 -141.2(3) . .
O2 Ni3 O5 Ni2 124.96(12) 3_665 .
O4 Ni3 O5 Ni2 25.34(11) . .
O7 Ni3 O5 Ni2 77.6(8) . .
O1AA Ni3 O5 Ni2 -146.3(2) . .
N6 Ni3 O5 Ni2 -54.14(13) . .
O1A Ni3 O5 Ni1 93.3(3) . 3_665
O2 Ni3 O5 Ni1 -0.54(11) 3_665 3_665
O4 Ni3 O5 Ni1 -100.16(12) . 3_665
O7 Ni3 O5 Ni1 -47.9(9) . 3_665
O1AA Ni3 O5 Ni1 88.2(2) . 3_665
N6 Ni3 O5 Ni1 -179.64(13) . 3_665
Ni2 Ni3 O5 Ni1 -125.50(16) . 3_665
O5 Ni1 O6 C21 46.8(5) 2_655 .
O3 Ni1 O6 C21 -45.8(5) . .
O2 Ni1 O6 C21 126.9(5) . .
N1 Ni1 O6 C21 -158.7(12) . .
N3 Ni1 O6 C21 -141.8(5) . .
O5 Ni1 O6 Ni2 -104.24(11) 2_655 .
O3 Ni1 O6 Ni2 163.20(12) . .
O2 Ni1 O6 Ni2 -24.06(10) . .
N1 Ni1 O6 Ni2 50.3(13) . .
N3 Ni1 O6 Ni2 67.25(12) . .
O5 Ni2 O6 C21 49.0(4) . .
O2 Ni2 O6 C21 -128.2(4) . .
N5 Ni2 O6 C21 -49.8(8) . .
N4 Ni2 O6 C21 143.9(4) . .
O4 Ni2 O6 C21 -31.1(4) . .
Ni3 Ni2 O6 C21 7.0(4) . .
O5 Ni2 O6 Ni1 -158.02(11) . .
O2 Ni2 O6 Ni1 24.72(11) . .
N5 Ni2 O6 Ni1 103.1(6) . .
N4 Ni2 O6 Ni1 -63.15(12) . .
O4 Ni2 O6 Ni1 121.83(11) . .
Ni3 Ni2 O6 Ni1 159.89(6) . .
O8 Ni4 O8 Ni5 38.32(15) 6 3
N8 Ni4 O8 Ni5 165.13(18) 6 3
N8 Ni4 O8 Ni5 -87.85(18) . 3
O9 Ni4 O8 Ni5 -3.52(18) . 3
O9 Ni4 O8 Ni5 80.77(17) 6 3
O8 Ni4 O8 Ni5 -65.66(9) 6 6
N8 Ni4 O8 Ni5 61.15(13) 6 6
N8 Ni4 O8 Ni5 168.17(13) . 6
O9 Ni4 O8 Ni5 -107.50(12) . 6
O9 Ni4 O8 Ni5 -23.21(11) 6 6
O8 Ni5 O9 C23 44.6(5) 2 .
O8 Ni5 O9 C23 124.7(5) 6 .
O10 Ni5 O9 C23 -142.8(11) . .
O11 Ni5 O9 C23 -49.8(5) . .
N7 Ni5 O9 C23 -146.4(5) . .
O8 Ni5 O9 Ni4 -102.58(12) 2 .
O8 Ni5 O9 Ni4 -22.50(11) 6 .
O10 Ni5 O9 Ni4 70.1(11) . .
O11 Ni5 O9 Ni4 163.04(12) . .
N7 Ni5 O9 Ni4 66.39(13) . .
O8 Ni4 O9 C23 50.9(4) . .
O8 Ni4 O9 C23 -124.6(4) 6 .
N8 Ni4 O9 C23 -40.9(8) 6 .
N8 Ni4 O9 C23 149.1(4) . .
O9 Ni4 O9 C23 -28.5(3) 6 .
O8 Ni4 O9 Ni5 -161.17(12) . .
O8 Ni4 O9 Ni5 23.31(11) 6 .
N8 Ni4 O9 Ni5 107.1(6) 6 .
N8 Ni4 O9 Ni5 -62.96(13) . .
O9 Ni4 O9 Ni5 119.47(15) 6 .
O5 Ni1 N1 C2 137.8(4) 2_655 .
O3 Ni1 N1 C2 -129.7(4) . .
O6 Ni1 N1 C2 -16.8(16) . .
O2 Ni1 N1 C2 56.6(5) . .
N3 Ni1 N1 C2 -33.6(5) . .
O5 Ni1 N1 N2 -42.3(3) 2_655 .
O3 Ni1 N1 N2 50.2(3) . .
O6 Ni1 N1 N2 163.1(12) . .
O2 Ni1 N1 N2 -123.4(3) . .
N3 Ni1 N1 N2 146.4(3) . .
C2 N1 N2 C1 1.3(6) . .
Ni1 N1 N2 C1 -178.7(3) . .
O5 Ni1 N3 C6 176.9(5) 2_655 .
O3 Ni1 N3 C6 34.8(4) . .
O6 Ni1 N3 C6 124.4(4) . .
O2 Ni1 N3 C6 -155.5(4) . .
N1 Ni1 N3 C6 -57.3(4) . .
O5 Ni1 N3 N4 -2.9(8) 2_655 .
O3 Ni1 N3 N4 -145.0(3) . .
O6 Ni1 N3 N4 -55.4(2) . .
O2 Ni1 N3 N4 24.7(3) . .
N1 Ni1 N3 N4 122.9(3) . .
C6 N3 N4 C5 1.7(5) . .
Ni1 N3 N4 C5 -178.4(3) . .
C6 N3 N4 Ni2 -164.3(3) . .
Ni1 N3 N4 Ni2 15.6(3) . .
O5 Ni2 N4 C5 -37.3(4) . .
O2 Ni2 N4 C5 147.4(4) . .
N5 Ni2 N4 C5 50.6(4) . .
O6 Ni2 N4 C5 -132.0(4) . .
O4 Ni2 N4 C5 -106.6(6) . .
Ni3 Ni2 N4 C5 -23.9(5) . .
O5 Ni2 N4 N3 125.1(3) . .
O2 Ni2 N4 N3 -50.2(3) . .
N5 Ni2 N4 N3 -147.0(2) . .
O6 Ni2 N4 N3 30.3(2) . .
O4 Ni2 N4 N3 55.8(7) . .
Ni3 Ni2 N4 N3 138.5(2) . .
O5 Ni2 N5 C10 140.9(4) . .
O2 Ni2 N5 C10 -42.6(4) . .
N4 Ni2 N5 C10 46.3(4) . .
O6 Ni2 N5 C10 -119.4(6) . .
O4 Ni2 N5 C10 -138.2(4) . .
Ni3 Ni2 N5 C10 -179.5(4) . .
O5 Ni2 N5 N6 -50.8(2) . .
O2 Ni2 N5 N6 125.7(2) . .
N4 Ni2 N5 N6 -145.3(2) . .
O6 Ni2 N5 N6 48.9(8) . .
O4 Ni2 N5 N6 30.2(2) . .
Ni3 Ni2 N5 N6 -11.2(2) . .
C10 N5 N6 C9 1.9(5) . .
Ni2 N5 N6 C9 -169.3(3) . .
C10 N5 N6 Ni3 -172.6(3) . .
Ni2 N5 N6 Ni3 16.2(3) . .
O1A Ni3 N6 C9 -62.8(5) . .
O2 Ni3 N6 C9 -154.3(7) 3_665 .
O5 Ni3 N6 C9 -148.5(4) . .
O4 Ni3 N6 C9 130.5(4) . .
O7 Ni3 N6 C9 37.9(4) . .
O1AA Ni3 N6 C9 -43.5(5) . .
Ni2 Ni3 N6 C9 175.6(4) . .
O1A Ni3 N6 N5 110.1(4) . .
O2 Ni3 N6 N5 18.6(9) 3_665 .
O5 Ni3 N6 N5 24.5(3) . .
O4 Ni3 N6 N5 -56.6(2) . .
O7 Ni3 N6 N5 -149.1(2) . .
O1AA Ni3 N6 N5 129.5(3) . .
Ni2 Ni3 N6 N5 -11.4(2) . .
O8 Ni5 N7 C14 -147.5(6) 2 .
O9 Ni5 N7 C14 129.3(4) . .
O8 Ni5 N7 C14 -149.8(4) 6 .
O10 Ni5 N7 C14 -50.3(4) . .
O11 Ni5 N7 C14 37.4(4) . .
O8 Ni5 N7 N8 29.4(8) 2 .
O9 Ni5 N7 N8 -53.9(3) . .
O8 Ni5 N7 N8 27.0(3) 6 .
O10 Ni5 N7 N8 126.6(3) . .
O11 Ni5 N7 N8 -145.7(3) . .
C14 N7 N8 C13 1.9(5) . .
Ni5 N7 N8 C13 -175.6(3) . .
C14 N7 N8 Ni4 -169.1(3) . .
Ni5 N7 N8 Ni4 13.4(3) . .
O8 Ni4 N8 C13 -42.8(4) . .
O8 Ni4 N8 C13 142.5(4) 6 .
N8 Ni4 N8 C13 44.9(4) 6 .
O9 Ni4 N8 C13 -137.1(4) . .
O9 Ni4 N8 C13 -124.7(6) 6 .
O8 Ni4 N8 N7 125.5(3) . .
O8 Ni4 N8 N7 -49.1(3) 6 .
N8 Ni4 N8 N7 -146.8(3) 6 .
O9 Ni4 N8 N7 31.2(3) . .
O9 Ni4 N8 N7 43.6(8) 6 .
N1 N2 C1 C3 177.5(5) . .
N1 N2 C1 S1 -1.3(5) . .
C2 S1 C1 N2 0.9(4) . .
C2 S1 C1 C3 -178.0(5) . .
N2 N1 C2 C4 -179.0(5) . .
Ni1 N1 C2 C4 1.0(8) . .
N2 N1 C2 S1 -0.6(5) . .
Ni1 N1 C2 S1 179.3(2) . .
C1 S1 C2 N1 -0.1(4) . .
C1 S1 C2 C4 178.3(5) . .
N3 N4 C5 C7 178.2(4) . .
Ni2 N4 C5 C7 -19.6(6) . .
N3 N4 C5 S2 -1.2(4) . .
Ni2 N4 C5 S2 160.9(2) . .
C6 S2 C5 N4 0.4(3) . .
C6 S2 C5 C7 -179.1(4) . .
N4 N3 C6 C8 179.3(4) . .
Ni1 N3 C6 C8 -0.5(7) . .
N4 N3 C6 S2 -1.4(4) . .
Ni1 N3 C6 S2 178.8(2) . .
C5 S2 C6 N3 0.6(3) . .
C5 S2 C6 C8 180.0(4) . .
N5 N6 C9 C11 -178.7(4) . .
Ni3 N6 C9 C11 -5.8(7) . .
N5 N6 C9 S3 -0.2(4) . .
Ni3 N6 C9 S3 172.8(2) . .
C10 S3 C9 N6 -1.1(3) . .
C10 S3 C9 C11 177.5(4) . .
N6 N5 C10 C12 174.6(4) . .
Ni2 N5 C10 C12 -17.2(7) . .
N6 N5 C10 S3 -2.7(4) . .
Ni2 N5 C10 S3 165.5(2) . .
C9 S3 C10 N5 2.2(3) . .
C9 S3 C10 C12 -175.2(4) . .
N7 N8 C13 C15 176.8(4) . .
Ni4 N8 C13 C15 -14.9(7) . .
N7 N8 C13 S4 -2.0(5) . .
Ni4 N8 C13 S4 166.3(2) . .
C14 S4 C13 N8 1.2(4) . .
C14 S4 C13 C15 -177.7(4) . .
N8 N7 C14 C16 178.5(4) . .
Ni5 N7 C14 C16 -4.6(7) . .
N8 N7 C14 S4 -1.0(5) . .
Ni5 N7 C14 S4 175.8(2) . .
C13 S4 C14 N7 -0.1(4) . .
C13 S4 C14 C16 -179.6(4) . .
Ni3 O1AA C18 N13' 164.1(17) . .
C20 N13' C18 O1AA -17(4) . .
C19 N13' C18 O1AA 179(3) . .
C20 N13' C18 O1AA 114(3) 4 .
Ni3 O1A C18' N13 -91(9) . .
C20' N13 C18' O1A 73(7) . .
C19' N13 C18' O1A -107(7) . .
C18 N13' C19 C20 -110(3) . 4
C20 N13' C19 C20 85(3) . 4
C18' N13 C19' C19' -165(5) . 4
C20' N13 C19' C19' 14(4) . 4
C18' N13 C19' C20' -89(5) . 4
C20' N13 C19' C20' 91(4) . 4
C18 N13' C20 C19 -156(3) . 4
C19 N13' C20 C19 7(4) . 4
C20 N13' C20 C19 66(2) 4 4
C18 N13' C20 N13' 155(2) . 4
C19 N13' C20 N13' -42(3) . 4
C20 N13' C20 N13' 17(2) 4 4
C18' N13 C20' C19' 166(4) . 4
C19' N13 C20' C19' -14(4) . 4
Ni1 O6 C21 O6 -17.4(10) . 2_655
Ni2 O6 C21 O6 124.8(4) . 2_655
Ni1 O6 C21 O6 175.7(3) . 3_665
Ni2 O6 C21 O6 -42.1(8) . 3_665
Ni3 O4 C22 O4 176.6(3) . 2_655
Ni2 O4 C22 O4 -48.6(8) . 2_655
Ni3 O4 C22 O4 -8.7(9) . 3_665
Ni2 O4 C22 O4 126.1(4) . 3_665
Ni5 O9 C23 O9 176.5(3) . 3
Ni4 O9 C23 O9 -46.8(8) . 3
Ni5 O9 C23 O9 -11.5(9) . 2
Ni4 O9 C23 O9 125.2(4) . 2
