#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/44/4344408.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_4344408
loop_
_publ_author_name
'Luo, Dong'
'Zhou, Xiao-Ping'
'Li, Dan'
_publ_section_title
;
 Solvothermal Subcomponent Self-Assembly of Cubic Metal-Imidazolate Cages
 and Their Coordination Polymers.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10822
_journal_page_last               10828
_journal_paper_doi               10.1021/acs.inorgchem.5b01844
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C114 H124 N42 Ni8 O11'
_chemical_formula_weight         2728.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.764(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.9572(6)
_cell_length_b                   19.5406(6)
_cell_length_c                   18.9598(8)
_cell_measurement_reflns_used    6088
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.5900
_cell_measurement_theta_min      3.3090
_cell_volume                     6238.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25491
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        50
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         10955
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0730P)²+1.5919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                5736
_reflns_number_total             10955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01844_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4344404--4344414.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4344408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ni1 Ni -0.04860(5) -0.05372(4) 0.77450(4) 0.0551(3) Uani 1 1 d .
Ni2 Ni 0.27350(5) 0.03304(4) 0.66989(5) 0.0554(3) Uani 1 1 d .
Ni3 Ni 0.20643(4) -0.16925(4) 0.42215(4) 0.0486(2) Uani 1 1 d .
Ni4 Ni 0.10555(5) 0.25634(4) 0.47697(4) 0.0533(2) Uani 1 1 d .
C1 C -0.1718(5) 0.0959(4) 0.8539(4) 0.078(2) Uani 1 1 d .
C2 C -0.1689(5) 0.1503(4) 0.8079(4) 0.077(2) Uani 1 1 d .
H2 H -0.1196 0.1647 0.7968 0.092 Uiso 1 1 calc R
C3 C -0.2354(5) 0.1843(4) 0.7778(4) 0.074(2) Uani 1 1 d .
C4 C -0.3069(5) 0.1651(5) 0.7954(5) 0.098(3) Uani 1 1 d .
H4 H -0.3519 0.1900 0.7783 0.117 Uiso 1 1 calc R
C5 C -0.3145(6) 0.1093(6) 0.8384(6) 0.117(3) Uani 1 1 d .
H5 H -0.3644 0.0937 0.8467 0.141 Uiso 1 1 calc R
C6 C -0.2452(6) 0.0762(5) 0.8694(5) 0.102(3) Uani 1 1 d .
H6 H -0.2494 0.0403 0.9010 0.122 Uiso 1 1 calc R
C7 C -0.0976(5) 0.0609(4) 0.8908(4) 0.091(3) Uani 1 1 d .
H7A H -0.0693 0.0927 0.9240 0.110 Uiso 1 1 calc R
H7B H -0.1133 0.0220 0.9177 0.110 Uiso 1 1 calc R
C8 C 0.0169(4) 0.0744(4) 0.8327(4) 0.0687(19) Uani 1 1 d .
H8 H 0.0260 0.1148 0.8583 0.082 Uiso 1 1 calc R
C9 C 0.0710(4) 0.0530(3) 0.7842(3) 0.0541(16) Uani 1 1 d .
C10 C 0.1411(4) 0.0780(3) 0.7657(3) 0.0592(17) Uani 1 1 d .
C11 C 0.1819(5) 0.1431(4) 0.7873(5) 0.096(3) Uani 1 1 d .
H11A H 0.1524 0.1670 0.8198 0.145 Uiso 1 1 calc R
H11B H 0.1854 0.1710 0.7461 0.145 Uiso 1 1 calc R
H11C H 0.2344 0.1335 0.8100 0.145 Uiso 1 1 calc R
C12 C 0.1150(4) -0.0169(3) 0.7120(3) 0.0503(15) Uani 1 1 d .
H12 H 0.1195 -0.0548 0.6831 0.060 Uiso 1 1 calc R
C13 C 0.2986(5) 0.2072(4) 0.4454(5) 0.104(3) Uani 1 1 d .
H13A H 0.3507 0.1891 0.4424 0.156 Uiso 1 1 calc R
H13B H 0.3022 0.2554 0.4550 0.156 Uiso 1 1 calc R
H13C H 0.2658 0.1996 0.4013 0.156 Uiso 1 1 calc R
C14 C 0.2626(4) 0.1719(4) 0.5043(4) 0.0647(18) Uani 1 1 d .
C15 C 0.1775(4) 0.1455(3) 0.5746(3) 0.0514(16) Uani 1 1 d .
H15 H 0.1310 0.1450 0.5962 0.062 Uiso 1 1 calc R
C16 C 0.2935(4) 0.1214(3) 0.5504(4) 0.0577(17) Uani 1 1 d .
C17 C 0.3672(4) 0.0858(4) 0.5601(4) 0.075(2) Uani 1 1 d .
H17 H 0.4065 0.0944 0.5310 0.090 Uiso 1 1 calc R
C18 C 0.4541(4) 0.0030(5) 0.6229(5) 0.094(3) Uani 1 1 d .
H18A H 0.4710 0.0024 0.6736 0.113 Uiso 1 1 calc R
H18B H 0.4940 0.0277 0.6005 0.113 Uiso 1 1 calc R
C19 C 0.4519(4) -0.0691(5) 0.5965(5) 0.085(2) Uani 1 1 d .
C20 C 0.4845(5) -0.1202(5) 0.6392(5) 0.101(3) Uani 1 1 d .
H20 H 0.5051 -0.1105 0.6858 0.122 Uiso 1 1 calc R
C21 C 0.4874(5) -0.1871(6) 0.6137(6) 0.111(3) Uani 1 1 d .
H21 H 0.5085 -0.2218 0.6437 0.133 Uiso 1 1 calc R
C22 C 0.4590(5) -0.2017(5) 0.5446(6) 0.102(3) Uani 1 1 d .
H22 H 0.4621 -0.2462 0.5277 0.122 Uiso 1 1 calc R
C23 C 0.4258(4) -0.1507(5) 0.4997(5) 0.080(2) Uani 1 1 d .
C24 C 0.4229(4) -0.0853(4) 0.5275(5) 0.075(2) Uani 1 1 d .
H24 H 0.4002 -0.0506 0.4982 0.090 Uiso 1 1 calc R
C25 C 0.3980(4) -0.1654(4) 0.4219(5) 0.089(3) Uani 1 1 d .
H25A H 0.4365 -0.1471 0.3929 0.107 Uiso 1 1 calc R
H25B H 0.3956 -0.2146 0.4146 0.107 Uiso 1 1 calc R
C26 C 0.3150(4) -0.0790(4) 0.3646(4) 0.0635(18) Uani 1 1 d .
H26 H 0.3608 -0.0570 0.3539 0.076 Uiso 1 1 calc R
C27 C 0.2380(3) -0.0492(3) 0.3433(3) 0.0522(16) Uani 1 1 d .
C28 C 0.2115(4) 0.0061(3) 0.3030(3) 0.0544(16) Uani 1 1 d .
C29 C 0.2592(5) 0.0598(4) 0.2717(5) 0.096(3) Uani 1 1 d .
H29A H 0.2242 0.0923 0.2462 0.144 Uiso 1 1 calc R
H29B H 0.2919 0.0389 0.2396 0.144 Uiso 1 1 calc R
H29C H 0.2923 0.0828 0.3089 0.144 Uiso 1 1 calc R
C30 C 0.1124(4) -0.0498(3) 0.3331(3) 0.0470(15) Uani 1 1 d .
H30 H 0.0603 -0.0625 0.3373 0.056 Uiso 1 1 calc R
C31 C 0.2231(3) -0.0564(3) 0.5457(3) 0.0475(15) Uani 1 1 d .
H31 H 0.2096 -0.0170 0.5194 0.057 Uiso 1 1 calc R
C32 C 0.2462(3) -0.1601(3) 0.5731(3) 0.0480(15) Uani 1 1 d .
C33 C 0.2595(3) -0.1216(3) 0.6343(4) 0.0536(16) Uani 1 1 d .
C34 C 0.2848(5) -0.1448(4) 0.7081(4) 0.083(2) Uani 1 1 d .
H34A H 0.2891 -0.1060 0.7394 0.124 Uiso 1 1 calc R
H34B H 0.3354 -0.1672 0.7101 0.124 Uiso 1 1 calc R
H34C H 0.2462 -0.1762 0.7226 0.124 Uiso 1 1 calc R
C35 C 0.2597(4) -0.2303(3) 0.5569(4) 0.0614(18) Uani 1 1 d .
H35 H 0.2750 -0.2612 0.5933 0.074 Uiso 1 1 calc R
C36 C 0.2609(4) -0.3231(3) 0.4783(4) 0.082(2) Uani 1 1 d .
H36A H 0.2924 -0.3439 0.5187 0.098 Uiso 1 1 calc R
H36B H 0.2898 -0.3281 0.4374 0.098 Uiso 1 1 calc R
C37 C 0.2283(5) -0.2454(4) 0.2701(4) 0.087(2) Uani 1 1 d .
H37A H 0.2050 -0.2833 0.2418 0.105 Uiso 1 1 calc R
H37B H 0.2810 -0.2593 0.2906 0.105 Uiso 1 1 calc R
C38 C 0.1073(4) -0.2529(3) 0.3224(4) 0.0632(18) Uani 1 1 d .
H38 H 0.0868 -0.2786 0.2831 0.076 Uiso 1 1 calc R
C39 C 0.0596(4) -0.2373(3) 0.3764(3) 0.0507(16) Uani 1 1 d .
C40 C -0.0146(4) -0.2585(3) 0.3910(3) 0.0541(16) Uani 1 1 d .
C41 C -0.0747(4) -0.3000(4) 0.3460(4) 0.085(2) Uani 1 1 d .
H41A H -0.1207 -0.3063 0.3704 0.127 Uiso 1 1 calc R
H41B H -0.0525 -0.3437 0.3366 0.127 Uiso 1 1 calc R
H41C H -0.0898 -0.2766 0.3019 0.127 Uiso 1 1 calc R
C42 C 0.0401(3) -0.1995(3) 0.4780(3) 0.0483(15) Uani 1 1 d .
H42 H 0.0479 -0.1773 0.5217 0.058 Uiso 1 1 calc R
C43 C 0.0825(4) 0.1450(3) 0.3535(4) 0.0570(17) Uani 1 1 d .
H43 H 0.1174 0.1114 0.3729 0.068 Uiso 1 1 calc R
C44 C 0.0152(4) 0.2364(3) 0.3410(4) 0.0557(17) Uani 1 1 d .
C45 C -0.0040(4) 0.1977(3) 0.2811(4) 0.0640(18) Uani 1 1 d .
C46 C -0.0642(6) 0.2124(4) 0.2182(5) 0.119(3) Uani 1 1 d .
H46A H -0.0638 0.1761 0.1842 0.178 Uiso 1 1 calc R
H46B H -0.0512 0.2548 0.1967 0.178 Uiso 1 1 calc R
H46C H -0.1161 0.2158 0.2335 0.178 Uiso 1 1 calc R
C47 C -0.0079(4) 0.3039(3) 0.3628(4) 0.0619(18) Uani 1 1 d .
H47 H -0.0457 0.3295 0.3346 0.074 Uiso 1 1 calc R
C48 C 0.0015(4) 0.3949(3) 0.4432(4) 0.073(2) Uani 1 1 d .
H48A H -0.0228 0.4195 0.4017 0.088 Uiso 1 1 calc R
H48B H 0.0488 0.4198 0.4621 0.088 Uiso 1 1 calc R
C49 C -0.0559(4) 0.3938(3) 0.4985(4) 0.0662(19) Uani 1 1 d .
C50 C -0.0394(5) 0.4297(3) 0.5619(5) 0.086(2) Uani 1 1 d .
H50 H 0.0085 0.4530 0.5713 0.103 Uiso 1 1 calc R
C51 C -0.0927(6) 0.4314(4) 0.6104(5) 0.094(3) Uani 1 1 d .
H51 H -0.0810 0.4559 0.6524 0.113 Uiso 1 1 calc R
C52 C -0.1649(6) 0.3966(4) 0.5971(5) 0.091(3) Uani 1 1 d .
H52 H -0.2012 0.3980 0.6302 0.110 Uiso 1 1 calc R
C53 C -0.1822(5) 0.3604(3) 0.5357(4) 0.070(2) Uani 1 1 d .
C54 C -0.1274(4) 0.3591(3) 0.4878(4) 0.0658(19) Uani 1 1 d .
H54 H -0.1389 0.3338 0.4463 0.079 Uiso 1 1 calc R
C55 C 0.2248(6) 0.3551(5) 0.5452(5) 0.107(3) Uani 1 1 d U
H55 H 0.2603 0.3187 0.5504 0.128 Uiso 1 1 calc R
C56 C 0.2058(6) 0.4757(5) 0.5650(7) 0.147(4) Uani 1 1 d U
H56A H 0.1529 0.4650 0.5442 0.220 Uiso 1 1 calc R
H56B H 0.2282 0.5098 0.5367 0.220 Uiso 1 1 calc R
H56C H 0.2043 0.4930 0.6122 0.220 Uiso 1 1 calc R
C57 C 0.3305(7) 0.4246(6) 0.5953(7) 0.170(4) Uani 1 1 d U
H57A H 0.3581 0.3819 0.5939 0.255 Uiso 1 1 calc R
H57B H 0.3328 0.4400 0.6436 0.255 Uiso 1 1 calc R
H57C H 0.3550 0.4581 0.5679 0.255 Uiso 1 1 calc R
N1 N -0.0441(4) 0.0375(3) 0.8404(3) 0.0683(16) Uani 1 1 d .
N2 N 0.0542(3) -0.0083(2) 0.7494(3) 0.0511(13) Uani 1 1 d .
N3 N 0.1693(3) 0.0332(2) 0.7192(3) 0.0551(13) Uani 1 1 d .
N4 N 0.2445(3) -0.0551(2) 0.6160(3) 0.0482(12) Uani 1 1 d .
N5 N 0.2226(3) -0.1178(2) 0.5165(2) 0.0444(12) Uani 1 1 d .
N6 N 0.2507(3) -0.2506(2) 0.4926(3) 0.0567(14) Uani 1 1 d .
N7 N 0.1795(3) -0.2313(2) 0.3279(3) 0.0598(14) Uani 1 1 d .
N8 N 0.0936(3) -0.1991(2) 0.4328(3) 0.0485(12) Uani 1 1 d .
N9 N 0.3197(3) -0.1358(3) 0.3983(3) 0.0590(14) Uani 1 1 d .
N10 N 0.1745(3) -0.0842(2) 0.3633(3) 0.0477(12) Uani 1 1 d .
N11 N 0.1312(3) 0.0050(2) 0.2957(3) 0.0505(13) Uani 1 1 d .
N12 N 0.1884(3) 0.1883(3) 0.5207(3) 0.0559(13) Uani 1 1 d .
N13 N 0.2377(3) 0.1042(2) 0.5944(3) 0.0509(13) Uani 1 1 d .
N14 N 0.3778(3) 0.0414(3) 0.6103(3) 0.0680(16) Uani 1 1 d .
N15 N 0.0709(3) 0.2033(2) 0.3877(3) 0.0529(13) Uani 1 1 d .
N16 N 0.0248(3) 0.3270(2) 0.4212(3) 0.0575(14) Uani 1 1 d .
N17 N 0.0264(3) 0.2342(2) 0.5441(3) 0.0510(13) Uani 1 1 d .
N18 N 0.2531(4) 0.4161(3) 0.5677(4) 0.0934(19) Uani 1 1 d U
N19 N 0.3751(5) 0.0520(6) 0.7825(5) 0.117(3) Uani 1 1 d .
N20 N -0.0737(6) -0.1219(4) 0.8896(5) 0.117(3) Uani 1 1 d .
N21 N -0.0408(3) -0.1383(2) 0.7103(3) 0.0561(13) Uani 1 1 d .
O1 O -0.1265(4) -0.1037(3) 0.8407(3) 0.1030(19) Uani 1 1 d .
O2 O -0.0052(4) -0.1053(3) 0.8757(3) 0.0990(17) Uani 1 1 d .
O3 O 0.3501(3) -0.0049(3) 0.7597(3) 0.1009(18) Uani 1 1 d .
O4 O 0.3460(4) 0.1013(3) 0.7461(4) 0.1029(19) Uani 1 1 d .
O5 O 0.1615(4) 0.3427(3) 0.5203(3) 0.0962(17) Uani 1 1 d .
O1W O 0.0000 0.0000 0.5000 0.479(18) Uiso 1 2 d S
H1WA H -0.0354 -0.0308 0.4927 0.718 Uiso 0.50 1 d PR
H1WB H -0.0216 0.0392 0.4942 0.718 Uiso 0.50 1 d PR
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'
O O 0.0106 0.0060 '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'
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
N11 Ni1 N2 100.46(19) 3_556 .
N11 Ni1 N21 94.3(2) 3_556 .
N2 Ni1 N21 95.35(19) . .
N11 Ni1 O1 99.8(2) 3_556 .
N2 Ni1 O1 157.0(2) . .
N21 Ni1 O1 93.8(2) . .
N11 Ni1 N1 88.2(2) 3_556 .
N2 Ni1 N1 78.9(2) . .
N21 Ni1 N1 174.0(2) . .
O1 Ni1 N1 91.1(2) . .
N11 Ni1 O2 154.9(2) 3_556 .
N2 Ni1 O2 101.1(2) . .
N21 Ni1 O2 96.2(2) . .
O1 Ni1 O2 56.9(2) . .
N1 Ni1 O2 83.6(2) . .
N4 Ni2 N13 101.0(2) . .
N4 Ni2 N3 93.40(19) . .
N13 Ni2 N3 96.6(2) . .
N4 Ni2 O3 101.2(2) . .
N13 Ni2 O3 153.5(2) . .
N3 Ni2 O3 96.3(2) . .
N4 Ni2 N14 88.1(2) . .
N13 Ni2 N14 77.3(2) . .
N3 Ni2 N14 174.0(2) . .
O3 Ni2 N14 89.2(2) . .
N4 Ni2 O4 156.3(2) . .
N13 Ni2 O4 98.2(2) . .
N3 Ni2 O4 98.0(2) . .
O3 Ni2 O4 57.0(2) . .
N14 Ni2 O4 82.7(2) . .
N8 Ni3 N10 95.52(19) . .
N8 Ni3 N5 94.87(19) . .
N10 Ni3 N5 94.46(18) . .
N8 Ni3 N9 173.3(2) . .
N10 Ni3 N9 79.7(2) . .
N5 Ni3 N9 90.23(19) . .
N8 Ni3 N6 89.44(19) . .
N10 Ni3 N6 172.6(2) . .
N5 Ni3 N6 79.6(2) . .
N9 Ni3 N6 95.8(2) . .
N8 Ni3 N7 79.1(2) . .
N10 Ni3 N7 89.36(19) . .
N5 Ni3 N7 173.20(19) . .
N9 Ni3 N7 96.0(2) . .
N6 Ni3 N7 97.0(2) . .
N17 Ni4 N15 105.8(2) . .
N17 Ni4 N12 94.7(2) . .
N15 Ni4 N12 97.2(2) . .
N17 Ni4 O5 103.6(2) . .
N15 Ni4 O5 146.4(2) . .
N12 Ni4 O5 96.3(2) . .
N17 Ni4 N16 90.91(19) . .
N15 Ni4 N16 79.0(2) . .
N12 Ni4 N16 173.9(2) . .
O5 Ni4 N16 84.6(2) . .
C6 C1 C2 117.0(8) . .
C6 C1 C7 119.8(8) . .
C2 C1 C7 123.1(7) . .
C1 C2 C3 123.2(7) . .
C4 C3 C2 118.7(8) . .
C4 C3 C37 120.4(8) . 3_556
C2 C3 C37 120.8(7) . 3_556
C3 C4 C5 121.1(9) . .
C4 C5 C6 118.7(9) . .
C1 C6 C5 121.1(9) . .
N1 C7 C1 112.4(6) . .
N1 C8 C9 119.6(6) . .
C10 C9 N2 108.9(5) . .
C10 C9 C8 134.4(6) . .
N2 C9 C8 116.6(6) . .
C9 C10 N3 108.5(5) . .
C9 C10 C11 128.7(6) . .
N3 C10 C11 122.7(6) . .
N2 C12 N3 114.8(5) . .
N12 C14 C16 108.3(6) . .
N12 C14 C13 121.7(6) . .
C16 C14 C13 129.9(6) . .
N13 C15 N12 115.1(5) . .
N13 C16 C14 108.8(5) . .
N13 C16 C17 117.3(6) . .
C14 C16 C17 133.9(6) . .
N14 C17 C16 118.0(7) . .
N14 C18 C19 115.7(6) . .
C20 C19 C24 118.1(9) . .
C20 C19 C18 119.9(9) . .
C24 C19 C18 121.8(8) . .
C19 C20 C21 120.6(9) . .
C22 C21 C20 120.2(9) . .
C23 C22 C21 120.6(10) . .
C22 C23 C24 117.4(9) . .
C22 C23 C25 121.1(9) . .
C24 C23 C25 121.4(7) . .
C19 C24 C23 123.2(8) . .
N9 C25 C23 112.7(6) . .
N9 C26 C27 119.4(6) . .
C28 C27 N10 109.4(5) . .
C28 C27 C26 134.5(6) . .
N10 C27 C26 116.0(6) . .
N11 C28 C27 107.7(5) . .
N11 C28 C29 123.9(6) . .
C27 C28 C29 128.4(6) . .
N10 C30 N11 114.0(5) . .
N5 C31 N4 114.9(5) . .
N5 C32 C33 109.5(5) . .
N5 C32 C35 116.6(6) . .
C33 C32 C35 133.6(6) . .
N4 C33 C32 107.3(5) . .
N4 C33 C34 123.8(6) . .
C32 C33 C34 128.9(6) . .
N6 C35 C32 120.0(6) . .
N6 C36 C53 112.3(6) . 3_556
N7 C37 C3 112.9(6) . 3_556
N7 C38 C39 119.3(6) . .
N8 C39 C40 108.3(5) . .
N8 C39 C38 117.3(6) . .
C40 C39 C38 133.8(6) . .
N17 C40 C39 108.2(5) 3_556 .
N17 C40 C41 123.1(6) 3_556 .
C39 C40 C41 128.7(6) . .
N8 C42 N17 114.7(5) . 3_556
N21 C43 N15 115.6(6) 3_556 .
C45 C44 N15 110.6(6) . .
C45 C44 C47 133.7(7) . .
N15 C44 C47 115.6(6) . .
C44 C45 N21 106.9(6) . 3_556
C44 C45 C46 128.7(6) . .
N21 C45 C46 124.3(6) 3_556 .
N16 C47 C44 117.9(6) . .
N16 C48 C49 113.8(5) . .
C54 C49 C50 117.2(7) . .
C54 C49 C48 122.0(7) . .
C50 C49 C48 120.8(7) . .
C51 C50 C49 120.9(8) . .
C50 C51 C52 120.2(8) . .
C53 C52 C51 120.1(7) . .
C52 C53 C54 118.7(8) . .
C52 C53 C36 119.7(7) . 3_556
C54 C53 C36 121.6(7) . 3_556
C49 C54 C53 122.9(7) . .
O5 C55 N18 127.2(10) . .
C8 N1 C7 117.9(6) . .
C8 N1 Ni1 111.7(4) . .
C7 N1 Ni1 130.5(5) . .
C12 N2 C9 103.6(5) . .
C12 N2 Ni1 143.1(4) . .
C9 N2 Ni1 113.3(4) . .
C12 N3 C10 104.2(5) . .
C12 N3 Ni2 124.0(4) . .
C10 N3 Ni2 131.8(4) . .
C31 N4 C33 104.9(5) . .
C31 N4 Ni2 122.5(4) . .
C33 N4 Ni2 130.8(4) . .
C31 N5 C32 103.5(5) . .
C31 N5 Ni3 143.8(4) . .
C32 N5 Ni3 112.6(4) . .
C35 N6 C36 118.5(6) . .
C35 N6 Ni3 111.0(4) . .
C36 N6 Ni3 130.0(5) . .
C38 N7 C37 119.3(6) . .
C38 N7 Ni3 111.0(4) . .
C37 N7 Ni3 129.5(5) . .
C42 N8 C39 104.2(5) . .
C42 N8 Ni3 142.5(4) . .
C39 N8 Ni3 113.0(4) . .
C26 N9 C25 119.7(6) . .
C26 N9 Ni3 111.6(4) . .
C25 N9 Ni3 128.3(5) . .
C30 N10 C27 103.9(5) . .
C30 N10 Ni3 142.9(4) . .
C27 N10 Ni3 113.1(4) . .
C30 N11 C28 104.9(5) . .
C30 N11 Ni1 121.8(4) . 3_556
C28 N11 Ni1 131.4(4) . 3_556
C15 N12 C14 103.7(5) . .
C15 N12 Ni4 124.3(4) . .
C14 N12 Ni4 131.9(4) . .
C15 N13 C16 104.0(5) . .
C15 N13 Ni2 140.6(4) . .
C16 N13 Ni2 115.1(4) . .
C17 N14 C18 120.1(6) . .
C17 N14 Ni2 112.2(4) . .
C18 N14 Ni2 127.7(5) . .
C43 N15 C44 102.5(5) . .
C43 N15 Ni4 143.3(5) . .
C44 N15 Ni4 114.1(4) . .
C47 N16 C48 117.9(6) . .
C47 N16 Ni4 113.3(4) . .
C48 N16 Ni4 128.7(5) . .
C42 N17 C40 104.6(5) 3_556 3_556
C42 N17 Ni4 120.9(4) 3_556 .
C40 N17 Ni4 133.1(4) 3_556 .
C55 N18 C57 121.6(9) . .
C55 N18 C56 122.9(8) . .
C57 N18 C56 115.5(8) . .
O3 N19 O4 113.5(8) . .
O2 N20 O1 111.4(8) . .
C43 N21 C45 104.4(5) 3_556 3_556
C43 N21 Ni1 123.3(4) 3_556 .
C45 N21 Ni1 132.3(5) 3_556 .
N20 O1 Ni1 97.2(5) . .
N20 O2 Ni1 94.4(5) . .
N19 O3 Ni2 96.6(5) . .
N19 O4 Ni2 92.8(5) . .
C55 O5 Ni4 134.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N11 2.049(5) 3_556
Ni1 N2 2.061(5) .
Ni1 N21 2.066(5) .
Ni1 O1 2.159(5) .
Ni1 N1 2.173(6) .
Ni1 O2 2.214(5) .
Ni2 N4 2.033(5) .
Ni2 N13 2.036(5) .
Ni2 N3 2.095(5) .
Ni2 O3 2.149(5) .
Ni2 N14 2.213(6) .
Ni2 O4 2.227(5) .
Ni3 N8 2.033(5) .
Ni3 N10 2.039(5) .
Ni3 N5 2.042(5) .
Ni3 N9 2.128(5) .
Ni3 N6 2.154(5) .
Ni3 N7 2.163(5) .
Ni4 N17 2.002(5) .
Ni4 N15 2.012(5) .
Ni4 N12 2.037(5) .
Ni4 O5 2.059(5) .
Ni4 N16 2.134(5) .
C1 C6 1.367(11) .
C1 C2 1.380(10) .
C1 C7 1.528(10) .
C2 C3 1.374(10) .
C3 C4 1.348(10) .
C3 C37 1.514(10) 3_556
C4 C5 1.377(12) .
C5 C6 1.408(12) .
C7 N1 1.466(8) .
C8 N1 1.285(8) .
C8 C9 1.435(9) .
C9 C10 1.368(8) .
C9 N2 1.382(7) .
C10 N3 1.366(7) .
C10 C11 1.483(9) .
C12 N2 1.328(7) .
C12 N3 1.340(7) .
C13 C14 1.501(9) .
C14 N12 1.370(8) .
C14 C16 1.380(9) .
C15 N13 1.320(7) .
C15 N12 1.351(7) .
C16 N13 1.375(7) .
C16 C17 1.423(9) .
C17 N14 1.286(8) .
C18 N14 1.491(9) .
C18 C19 1.493(11) .
C19 C20 1.362(11) .
C19 C24 1.379(11) .
C20 C21 1.396(12) .
C21 C22 1.373(12) .
C22 C23 1.385(11) .
C23 C24 1.386(10) .
C23 C25 1.524(11) .
C25 N9 1.468(8) .
C26 N9 1.279(8) .
C26 C27 1.443(8) .
C27 C28 1.369(8) .
C27 N10 1.366(7) .
C28 N11 1.354(7) .
C28 C29 1.490(9) .
C30 N10 1.321(7) .
C30 N11 1.344(7) .
C31 N5 1.321(7) .
C31 N4 1.340(7) .
C32 N5 1.375(7) .
C32 C33 1.379(8) .
C32 C35 1.432(8) .
C33 N4 1.362(7) .
C33 C34 1.486(9) .
C35 N6 1.273(8) .
C36 N6 1.456(8) .
C36 C53 1.518(10) 3_556
C37 N7 1.476(8) .
C37 C3 1.514(10) 3_556
C38 N7 1.287(8) .
C38 C39 1.411(9) .
C39 N8 1.374(7) .
C39 C40 1.384(8) .
C40 N17 1.357(7) 3_556
C40 C41 1.489(8) .
C42 N8 1.319(7) .
C42 N17 1.341(7) 3_556
C43 N21 1.335(8) 3_556
C43 N15 1.336(7) .
C44 C45 1.371(9) .
C44 N15 1.378(7) .
C44 C47 1.451(9) .
C45 N21 1.387(8) 3_556
C45 C46 1.504(10) .
C47 N16 1.262(8) .
C48 N16 1.460(7) .
C48 C49 1.513(9) .
C49 C54 1.383(9) .
C49 C50 1.392(10) .
C50 C51 1.363(10) .
C51 C52 1.398(11) .
C52 C53 1.363(10) .
C53 C54 1.375(9) .
C53 C36 1.518(10) 3_556
C55 O5 1.146(9) .
C55 N18 1.337(10) .
C56 N18 1.411(11) .
C57 N18 1.364(11) .
N11 Ni1 2.049(5) 3_556
N17 C42 1.341(7) 3_556
N17 C40 1.357(7) 3_556
N19 O3 1.248(9) .
N19 O4 1.251(9) .
N20 O2 1.263(8) .
N20 O1 1.261(9) .
N21 C43 1.335(8) 3_556
N21 C45 1.387(8) 3_556
