#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:48:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178964 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/93/4119358.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_4119358
loop_
_publ_author_name
'Imogen A. Riddell'
'Yana R. Hristova'
'Jack K. Clegg'
'Christopher S. Wood'
'Boris Breiner'
'Jonathan R. Nitschke'
_publ_section_title
;
 Five Discrete Multinuclear Metal-Organic Assemblies from One Ligand:
 Deciphering the Effects of Different Templates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2723
_journal_page_last               2733
_journal_paper_doi               10.1021/ja311285b
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
;
C312 H240 N48 Ni8, 16(N O3), 2(C4 H10 O), 4(C H4 O), 4(C2 H3 N)
;
_chemical_formula_sum            'C332 H308 N68 Ni8 O52'
_chemical_formula_weight         6552.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           112
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      112
_symmetry_space_group_name_Hall  'P -4 2c'
_symmetry_space_group_name_H-M   'P -4 2 c'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.554(8)
_cell_length_b                   20.554(8)
_cell_length_c                   40.27(2)
_cell_measurement_reflns_used    29768
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      1.4
_cell_volume                     17013(13)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω + φ scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            139527
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       plate
_exptl_crystal_F_000             6832
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         12884
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.373
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.1425
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3646
_refine_ls_wR_factor_ref         0.3816
_reflns_number_gt                9848
_reflns_number_total             12884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja311285b_si_001_09.cif
_cod_data_source_block           NiNO3Cuboid
_cod_original_cell_volume        17011(13)
_cod_database_code               4119358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'-y, -x, z+1/2'
'y, x, 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
C1 C 0.1081(7) 0.0032(6) 0.0234(4) 0.1570(18) Uani 1 1 d .
H1A H 0.0878 -0.0170 0.0429 0.235 Uiso 0.50 1 calc PR
H1B H 0.1457 -0.0228 0.0165 0.235 Uiso 0.50 1 calc PR
H1C H 0.0765 0.0052 0.0052 0.235 Uiso 0.50 1 calc PR
H1D H 0.1189 -0.0061 0.0002 0.235 Uiso 0.50 1 calc PR
H1E H 0.0610 -0.0003 0.0265 0.235 Uiso 0.50 1 calc PR
H1F H 0.1302 -0.0283 0.0378 0.235 Uiso 0.50 1 calc PR
C2 C 0.1289(4) 0.0672(3) 0.0316(2) 0.1570(18) Uani 1 1 d G
C3 C 0.1600(5) 0.1054(4) 0.00795(19) 0.1570(18) Uani 1 1 d G
H3 H 0.1640 0.0903 -0.0143 0.188 Uiso 1 1 calc R
C4 C 0.1855(5) 0.1656(4) 0.0168(2) 0.1570(18) Uani 1 1 d G
H4 H 0.2068 0.1916 0.0006 0.188 Uiso 1 1 calc R
C5 C 0.1797(4) 0.1877(3) 0.0493(2) 0.1570(18) Uani 1 1 d G
C6 C 0.1486(5) 0.1495(4) 0.0729(2) 0.1570(18) Uani 1 1 d G
H6 H 0.1446 0.1646 0.0951 0.188 Uiso 1 1 calc R
C7 C 0.1231(4) 0.0893(4) 0.0641(2) 0.1570(18) Uani 1 1 d G
H7 H 0.1018 0.0632 0.0803 0.188 Uiso 1 1 calc R
C8 C 0.1772(4) 0.2850(4) 0.0736(3) 0.118(3) Uani 1 1 d .
H8 H 0.1315 0.2796 0.0756 0.142 Uiso 1 1 calc R
C9 C 0.2063(4) 0.3338(5) 0.0894(2) 0.107(2) Uani 1 1 d .
C10 C 0.3049(5) 0.3846(5) 0.1016(2) 0.108(2) Uani 1 1 d .
H10 H 0.3511 0.3842 0.1017 0.130 Uiso 1 1 calc R
C11 C 0.2743(5) 0.4358(5) 0.1154(2) 0.115(3) Uani 1 1 d .
C12 C 0.2060(5) 0.4329(6) 0.1166(3) 0.130(3) Uani 1 1 d .
H12 H 0.1815 0.4658 0.1274 0.156 Uiso 1 1 calc R
C13 C 0.1759(5) 0.3819(6) 0.1017(3) 0.124(3) Uani 1 1 d .
H13 H 0.1298 0.3821 0.1005 0.149 Uiso 1 1 calc R
C14 C 0.3077(5) 0.4846(4) 0.1316(3) 0.114(3) Uani 1 1 d .
C15 C 0.2876(5) 0.5499(5) 0.1284(3) 0.113(3) Uani 1 1 d .
H15 H 0.2522 0.5599 0.1141 0.136 Uiso 1 1 calc R
C16 C 0.3655(5) 0.5835(5) 0.1624(4) 0.131(3) Uani 1 1 d .
C17 C 0.3888(6) 0.5239(5) 0.1672(4) 0.144(4) Uani 1 1 d .
H17 H 0.4270 0.5161 0.1798 0.173 Uiso 1 1 calc R
C18 C 0.3538(7) 0.4740(5) 0.1525(3) 0.134(3) Uani 1 1 d .
H18 H 0.3642 0.4304 0.1581 0.160 Uiso 1 1 calc R
C19 C 0.3932(6) 0.6403(6) 0.1775(4) 0.151(5) Uani 1 1 d .
H19 H 0.4339 0.6378 0.1886 0.181 Uiso 1 1 calc R
C20 C 0.3984(6) 0.7500(5) 0.1819(4) 0.210(3) Uani 1 1 d G
C21 C 0.3673(5) 0.7980(6) 0.2003(4) 0.210(3) Uani 1 1 d G
H21 H 0.3243 0.7910 0.2082 0.252 Uiso 1 1 calc R
C22 C 0.3989(6) 0.8563(5) 0.2071(3) 0.210(3) Uani 1 1 d G
H22 H 0.3776 0.8891 0.2196 0.252 Uiso 1 1 calc R
C23 C 0.4618(6) 0.8666(5) 0.1954(3) 0.210(3) Uani 1 1 d G
C24 C 0.4930(5) 0.8186(6) 0.1770(3) 0.210(3) Uani 1 1 d G
H24 H 0.5359 0.8256 0.1691 0.252 Uiso 1 1 calc R
C25 C 0.4613(6) 0.7603(5) 0.1703(3) 0.210(3) Uani 1 1 d G
H25 H 0.4826 0.7275 0.1577 0.252 Uiso 1 1 calc R
C26 C 0.4913(10) 0.9297(9) 0.2013(6) 0.210(3) Uani 1 1 d .
H26A H 0.5356 0.9299 0.1922 0.315 Uiso 0.50 1 calc PR
H26B H 0.4929 0.9382 0.2252 0.315 Uiso 0.50 1 calc PR
H26C H 0.4654 0.9634 0.1903 0.315 Uiso 0.50 1 calc PR
H26D H 0.4604 0.9578 0.2129 0.315 Uiso 0.50 1 calc PR
H26E H 0.5031 0.9495 0.1799 0.315 Uiso 0.50 1 calc PR
H26F H 0.5306 0.9243 0.2148 0.315 Uiso 0.50 1 calc PR
C27 C 0.0675(5) 0.4466(5) -0.0206(4) 0.1478(16) Uani 1 1 d .
H27A H 0.0606 0.4915 -0.0132 0.222 Uiso 0.50 1 calc PR
H27B H 0.0331 0.4187 -0.0114 0.222 Uiso 0.50 1 calc PR
H27C H 0.0662 0.4447 -0.0449 0.222 Uiso 0.50 1 calc PR
H27D H 0.0460 0.4118 -0.0331 0.222 Uiso 0.50 1 calc PR
H27E H 0.0735 0.4846 -0.0349 0.222 Uiso 0.50 1 calc PR
H27F H 0.0404 0.4585 -0.0015 0.222 Uiso 0.50 1 calc PR
C28 C 0.1282(3) 0.4247(3) -0.0093(2) 0.1478(16) Uani 1 1 d G
C29 C 0.1445(3) 0.3611(3) -0.0176(2) 0.1478(16) Uani 1 1 d G
H29 H 0.1154 0.3355 -0.0305 0.177 Uiso 1 1 calc R
C30 C 0.2034(3) 0.3351(3) -0.0072(2) 0.1478(16) Uani 1 1 d G
H30 H 0.2146 0.2916 -0.0128 0.177 Uiso 1 1 calc R
C31 C 0.2460(3) 0.3726(3) 0.0116(2) 0.1478(16) Uani 1 1 d G
C32 C 0.2297(3) 0.4361(3) 0.0199(2) 0.1478(16) Uani 1 1 d G
H32 H 0.2589 0.4618 0.0327 0.177 Uiso 1 1 calc R
C33 C 0.1708(3) 0.4622(3) 0.0094(2) 0.1478(16) Uani 1 1 d G
H33 H 0.1597 0.5057 0.0151 0.177 Uiso 1 1 calc R
C34 C 0.3529(5) 0.3755(5) 0.0223(3) 0.123(3) Uani 1 1 d .
H34 H 0.3546 0.4164 0.0113 0.147 Uiso 1 1 calc R
C35 C 0.4079(4) 0.3528(6) 0.0360(3) 0.121(3) Uani 1 1 d .
C36 C 0.4463(3) 0.2695(5) 0.0687(3) 0.110(3) Uani 1 1 d .
H36 H 0.4394 0.2318 0.0818 0.132 Uiso 1 1 calc R
C37 C 0.5100(5) 0.2975(7) 0.0646(3) 0.130(3) Uani 1 1 d .
C38 C 0.5190(4) 0.3474(8) 0.0494(3) 0.140(4) Uani 1 1 d .
H38 H 0.5621 0.3639 0.0475 0.168 Uiso 1 1 calc R
C39 C 0.4642(5) 0.3840(7) 0.0333(4) 0.154(5) Uani 1 1 d .
H39 H 0.4692 0.4247 0.0224 0.185 Uiso 1 1 calc R
C40 C 0.5636(5) 0.2630(7) 0.0818(3) 0.133(4) Uani 1 1 d .
C41 C 0.6110(4) 0.2978(5) 0.0969(3) 0.127(3) Uani 1 1 d .
H41 H 0.6087 0.3440 0.0961 0.152 Uiso 1 1 calc R
C42 C 0.6617(5) 0.2077(6) 0.1123(3) 0.129(4) Uani 1 1 d .
C43 C 0.6142(6) 0.1663(6) 0.0976(5) 0.169(6) Uani 1 1 d .
H43 H 0.6168 0.1203 0.0992 0.203 Uiso 1 1 calc R
C44 C 0.5646(5) 0.1964(6) 0.0811(4) 0.145(4) Uani 1 1 d .
H44 H 0.5322 0.1722 0.0696 0.173 Uiso 1 1 calc R
C45 C 0.7107(5) 0.1792(6) 0.1288(3) 0.134(4) Uani 1 1 d .
H45 H 0.7191 0.1339 0.1271 0.161 Uiso 1 1 calc R
C46 C 0.7949(4) 0.1860(8) 0.1638(4) 0.217(3) Uani 1 1 d G
C47 C 0.8583(5) 0.1998(7) 0.1541(3) 0.217(3) Uani 1 1 d G
H47 H 0.8660 0.2277 0.1357 0.260 Uiso 1 1 calc R
C48 C 0.9104(4) 0.1730(8) 0.1713(4) 0.217(3) Uani 1 1 d G
H48 H 0.9537 0.1825 0.1647 0.260 Uiso 1 1 calc R
C49 C 0.8991(4) 0.1323(8) 0.1983(4) 0.217(3) Uani 1 1 d G
C50 C 0.8357(5) 0.1184(7) 0.2080(3) 0.217(3) Uani 1 1 d G
H50 H 0.8280 0.0906 0.2264 0.260 Uiso 1 1 calc R
C51 C 0.7836(4) 0.1453(8) 0.1908(4) 0.217(3) Uani 1 1 d G
H51 H 0.7403 0.1358 0.1975 0.260 Uiso 1 1 calc R
C52 C 0.9532(8) 0.0936(12) 0.2155(6) 0.217(3) Uani 1 1 d .
H52A H 0.9344 0.0665 0.2330 0.326 Uiso 0.50 1 calc PR
H52B H 0.9848 0.1238 0.2252 0.326 Uiso 0.50 1 calc PR
H52C H 0.9751 0.0658 0.1991 0.326 Uiso 0.50 1 calc PR
H52D H 0.9952 0.1042 0.2052 0.326 Uiso 0.50 1 calc PR
H52E H 0.9447 0.0469 0.2130 0.326 Uiso 0.50 1 calc PR
H52F H 0.9544 0.1049 0.2391 0.326 Uiso 0.50 1 calc PR
C53 C 0.7962(10) 0.3346(15) 0.3205(4) 0.232(4) Uani 1 1 d .
H53A H 0.8401 0.3255 0.3289 0.349 Uiso 0.50 1 calc PR
H53B H 0.7657 0.3026 0.3296 0.349 Uiso 0.50 1 calc PR
H53C H 0.7829 0.3784 0.3274 0.349 Uiso 0.50 1 calc PR
H53D H 0.7524 0.3454 0.3284 0.349 Uiso 0.50 1 calc PR
H53E H 0.8268 0.3684 0.3276 0.349 Uiso 0.50 1 calc PR
H53F H 0.8095 0.2926 0.3299 0.349 Uiso 0.50 1 calc PR
C54 C 0.7961(7) 0.3303(11) 0.2827(2) 0.232(4) Uani 1 1 d G
C55 C 0.7374(6) 0.3472(11) 0.2678(3) 0.232(4) Uani 1 1 d G
H55 H 0.7006 0.3571 0.2812 0.279 Uiso 1 1 calc R
C56 C 0.7326(6) 0.3496(11) 0.2334(3) 0.232(4) Uani 1 1 d G
H56 H 0.6925 0.3612 0.2233 0.279 Uiso 1 1 calc R
C57 C 0.7864(7) 0.3351(11) 0.2139(2) 0.232(4) Uani 1 1 d G
C58 C 0.8451(6) 0.3183(10) 0.2287(3) 0.232(4) Uani 1 1 d G
H58 H 0.8818 0.3084 0.2153 0.279 Uiso 1 1 calc R
C59 C 0.8499(6) 0.3158(10) 0.2631(3) 0.232(4) Uani 1 1 d G
H59 H 0.8900 0.3043 0.2733 0.279 Uiso 1 1 calc R
C60 C 0.8362(6) 0.3653(7) 0.1639(4) 0.155(5) Uani 1 1 d .
H60 H 0.8728 0.3808 0.1759 0.186 Uiso 1 1 calc R
C61 C 0.8376(6) 0.3651(6) 0.1303(2) 0.120(3) Uani 1 1 d .
C62 C 0.7944(3) 0.3298(4) 0.0829(3) 0.090(2) Uani 1 1 d .
H62 H 0.7603 0.3089 0.0712 0.108 Uiso 1 1 calc R
C63 C 0.8449(4) 0.3554(5) 0.0663(2) 0.112(3) Uani 1 1 d .
C64 C 0.8904(7) 0.3922(6) 0.0825(4) 0.144(4) Uani 1 1 d .
H64 H 0.9234 0.4147 0.0706 0.172 Uiso 1 1 calc R
C65 C 0.8869(5) 0.3954(7) 0.1138(5) 0.161(5) Uani 1 1 d .
H65 H 0.9189 0.4190 0.1258 0.193 Uiso 1 1 calc R
C66 C 0.8477(4) 0.3506(4) 0.0314(3) 0.102(3) Uani 1 1 d .
C67 C 0.7981(5) 0.3381(4) 0.0127(3) 0.105(3) Uani 1 1 d .
H67 H 0.7572 0.3325 0.0233 0.126 Uiso 1 1 calc R
C68 C 0.8612(6) 0.3373(5) -0.0348(4) 0.123(3) Uani 1 1 d .
C69 C 0.9139(4) 0.3483(5) -0.0182(4) 0.123(3) Uani 1 1 d .
H69 H 0.9547 0.3513 -0.0292 0.147 Uiso 1 1 calc R
C70 C 0.9097(5) 0.3551(7) 0.0144(3) 0.137(4) Uani 1 1 d .
H70 H 0.9481 0.3631 0.0269 0.164 Uiso 1 1 calc R
C71 C 0.8611(4) 0.3301(5) -0.0672(4) 0.120(3) Uani 1 1 d .
H71 H 0.9017 0.3314 -0.0785 0.144 Uiso 1 1 calc R
C72 C 0.8106(6) 0.3114(7) -0.11774(19) 0.200(3) Uani 1 1 d G
C73 C 0.7632(5) 0.3399(7) -0.1376(3) 0.200(3) Uani 1 1 d G
H73 H 0.7282 0.3630 -0.1277 0.240 Uiso 1 1 calc R
C74 C 0.7670(5) 0.3346(7) -0.1720(3) 0.200(3) Uani 1 1 d G
H74 H 0.7346 0.3541 -0.1855 0.240 Uiso 1 1 calc R
C75 C 0.8183(6) 0.3008(8) -0.18646(19) 0.200(3) Uani 1 1 d G
C76 C 0.8657(5) 0.2723(7) -0.1666(3) 0.200(3) Uani 1 1 d G
H76 H 0.9007 0.2493 -0.1765 0.240 Uiso 1 1 calc R
C77 C 0.8618(5) 0.2776(7) -0.1322(2) 0.200(3) Uani 1 1 d G
H77 H 0.8942 0.2582 -0.1187 0.240 Uiso 1 1 calc R
C78 C 0.8174(8) 0.2906(12) -0.2263(4) 0.200(3) Uani 1 1 d .
H78A H 0.7813 0.3154 -0.2360 0.300 Uiso 0.50 1 calc PR
H78B H 0.8117 0.2443 -0.2314 0.300 Uiso 0.50 1 calc PR
H78C H 0.8586 0.3058 -0.2358 0.300 Uiso 0.50 1 calc PR
H78D H 0.8531 0.2616 -0.2328 0.300 Uiso 0.50 1 calc PR
H78E H 0.8227 0.3327 -0.2374 0.300 Uiso 0.50 1 calc PR
H78F H 0.7758 0.2711 -0.2330 0.300 Uiso 0.50 1 calc PR
N1 N 0.2085(4) 0.2469(4) 0.0564(2) 0.111(2) Uani 1 1 d .
N2 N 0.2748(3) 0.3357(3) 0.0882(2) 0.107(2) Uani 1 1 d .
N3 N 0.3156(4) 0.5957(4) 0.1441(2) 0.119(2) Uani 1 1 d .
N4 N 0.3636(5) 0.6924(5) 0.1760(3) 0.150(3) Uani 1 1 d .
N5 N 0.2996(3) 0.3462(3) 0.0230(3) 0.119(3) Uani 1 1 d .
N6 N 0.3990(4) 0.2985(4) 0.0535(3) 0.125(2) Uani 1 1 d .
N7 N 0.6594(4) 0.2709(5) 0.1125(2) 0.123(3) Uani 1 1 d .
N8 N 0.7457(4) 0.2167(5) 0.1471(3) 0.136(3) Uani 1 1 d .
N9 N 0.7855(4) 0.3448(5) 0.1797(3) 0.142(3) Uani 1 1 d .
N10 N 0.7923(3) 0.3338(3) 0.1152(2) 0.0909(18) Uani 1 1 d .
N11 N 0.7998(3) 0.3327(4) -0.0191(3) 0.116(3) Uani 1 1 d .
N12 N 0.8082(4) 0.3211(3) -0.0850(2) 0.119(2) Uani 1 1 d .
N13 N 0.6775(5) 0.4351(5) 0.0526(4) 0.212(3) Uani 1 1 d D
O1 O 0.7325(5) 0.4475(5) 0.0561(3) 0.212(3) Uani 1 1 d D
O2 O 0.6396(5) 0.4771(5) 0.0512(4) 0.212(3) Uani 1 1 d D
O3 O 0.6636(5) 0.3838(6) 0.0437(4) 0.212(3) Uani 1 1 d D
Ni1 Ni 0.30679(5) 0.26867(5) 0.05432(4) 0.1089(5) Uani 1 1 d .
Ni2 Ni 0.71881(6) 0.31006(7) 0.14596(4) 0.1202(5) 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'
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
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 . .
C2 C1 H1D 109.5 . .
H1A C1 H1D 141.1 . .
H1B C1 H1D 56.3 . .
H1C C1 H1D 56.3 . .
C2 C1 H1E 109.5 . .
H1A C1 H1E 56.3 . .
H1B C1 H1E 141.1 . .
H1C C1 H1E 56.3 . .
H1D C1 H1E 109.5 . .
C2 C1 H1F 109.5 . .
H1A C1 H1F 56.3 . .
H1B C1 H1F 56.3 . .
H1C C1 H1F 141.1 . .
H1D C1 H1F 109.5 . .
H1E C1 H1F 109.5 . .
C3 C2 C7 120.0 . .
C3 C2 C1 120.1(9) . .
C7 C2 C1 119.7(9) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N1 C5 C6 123.4(7) . .
N1 C5 C4 116.6(7) . .
C6 C5 C4 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
N1 C8 C9 121.0(8) . .
N1 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C13 C9 C8 123.6(9) . .
C13 C9 N2 118.9(10) . .
C8 C9 N2 117.0(8) . .
N2 C10 C11 123.7(9) . .
N2 C10 H10 118.1 . .
C11 C10 H10 118.1 . .
C10 C11 C14 122.2(10) . .
C10 C11 C12 116.5(9) . .
C14 C11 C12 120.8(10) . .
C13 C12 C11 118.3(10) . .
C13 C12 H12 120.9 . .
C11 C12 H12 120.9 . .
C9 C13 C12 123.4(11) . .
C9 C13 H13 118.3 . .
C12 C13 H13 118.3 . .
C18 C14 C11 123.6(10) . .
C18 C14 C15 115.9(9) . .
C11 C14 C15 120.2(10) . .
N3 C15 C14 121.7(10) . .
N3 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
N3 C16 C17 123.3(11) . .
N3 C16 C19 113.6(9) . .
C17 C16 C19 123.0(11) . .
C16 C17 C18 115.7(12) . .
C16 C17 H17 122.1 . .
C18 C17 H17 122.1 . .
C14 C18 C17 122.4(11) . .
C14 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
N4 C19 C16 119.3(10) . .
N4 C19 H19 120.3 . .
C16 C19 H19 120.3 . .
C21 C20 C25 120.0 . .
C21 C20 N4 116.9(9) . .
C25 C20 N4 123.1(9) . .
C22 C21 C20 120.0 . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 C26 118.1(12) . .
C24 C23 C26 121.8(12) . .
C25 C24 C23 120.0 . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C20 120.0 . .
C24 C25 H25 120.0 . .
C20 C25 H25 120.0 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C26 H26D 109.5 . .
H26A C26 H26D 141.1 . .
H26B C26 H26D 56.3 . .
H26C C26 H26D 56.3 . .
C23 C26 H26E 109.5 . .
H26A C26 H26E 56.3 . .
H26B C26 H26E 141.1 . .
H26C C26 H26E 56.3 . .
H26D C26 H26E 109.5 . .
C23 C26 H26F 109.5 . .
H26A C26 H26F 56.3 . .
H26B C26 H26F 56.3 . .
H26C C26 H26F 141.1 . .
H26D C26 H26F 109.5 . .
H26E C26 H26F 109.5 . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C28 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C28 C27 H27D 109.5 . .
H27A C27 H27D 141.1 . .
H27B C27 H27D 56.3 . .
H27C C27 H27D 56.3 . .
C28 C27 H27E 109.5 . .
H27A C27 H27E 56.3 . .
H27B C27 H27E 141.1 . .
H27C C27 H27E 56.3 . .
H27D C27 H27E 109.5 . .
C28 C27 H27F 109.5 . .
H27A C27 H27F 56.3 . .
H27B C27 H27F 56.3 . .
H27C C27 H27F 141.1 . .
H27D C27 H27F 109.5 . .
H27E C27 H27F 109.5 . .
C29 C28 C33 120.0 . .
C29 C28 C27 116.0(7) . .
C33 C28 C27 124.0(7) . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
N5 C31 C30 119.4(6) . .
N5 C31 C32 120.5(6) . .
C30 C31 C32 120.0 . .
C31 C32 C33 120.0 . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C28 120.0 . .
C32 C33 H33 120.0 . .
C28 C33 H33 120.0 . .
N5 C34 C35 124.1(10) . .
N5 C34 H34 117.9 . .
C35 C34 H34 117.9 . .
C39 C35 N6 124.5(11) . .
C39 C35 C34 122.2(12) . .
N6 C35 C34 113.2(9) . .
N6 C36 C37 116.4(10) . .
N6 C36 H36 121.8 . .
C37 C36 H36 121.8 . .
C38 C37 C36 122.5(10) . .
C38 C37 C40 121.9(10) . .
C36 C37 C40 115.5(11) . .
C37 C38 C39 121.9(10) . .
C37 C38 H38 119.1 . .
C39 C38 H38 119.1 . .
C35 C39 C38 112.2(12) . .
C35 C39 H39 123.9 . .
C38 C39 H39 123.9 . .
C41 C40 C44 121.9(9) . .
C41 C40 C37 119.5(11) . .
C44 C40 C37 118.6(11) . .
N7 C41 C40 122.8(10) . .
N7 C41 H41 118.6 . .
C40 C41 H41 118.6 . .
N7 C42 C45 117.3(13) . .
N7 C42 C43 125.1(11) . .
C45 C42 C43 117.5(12) . .
C44 C43 C42 116.4(11) . .
C44 C43 H43 121.8 . .
C42 C43 H43 121.8 . .
C43 C44 C40 116.9(11) . .
C43 C44 H44 121.5 . .
C40 C44 H44 121.5 . .
N8 C45 C42 116.4(12) . .
N8 C45 H45 121.8 . .
C42 C45 H45 121.8 . .
N8 C46 C47 117.3(8) . .
N8 C46 C51 122.6(8) . .
C47 C46 C51 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C48 C49 C50 120.0 . .
C48 C49 C52 122.9(11) . .
C50 C49 C52 116.5(10) . .
C51 C50 C49 120.0 . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C50 C51 C46 120.0 . .
C50 C51 H51 120.0 . .
C46 C51 H51 120.0 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C49 C52 H52D 109.5 . .
H52A C52 H52D 141.1 . .
H52B C52 H52D 56.3 . .
H52C C52 H52D 56.3 . .
C49 C52 H52E 109.5 . .
H52A C52 H52E 56.3 . .
H52B C52 H52E 141.1 . .
H52C C52 H52E 56.3 . .
H52D C52 H52E 109.5 . .
C49 C52 H52F 109.5 . .
H52A C52 H52F 56.3 . .
H52B C52 H52F 56.3 . .
H52C C52 H52F 141.1 . .
H52D C52 H52F 109.5 . .
H52E C52 H52F 109.5 . .
C54 C53 H53A 109.5 . .
C54 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C54 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C54 C53 H53D 109.5 . .
H53A C53 H53D 141.1 . .
H53B C53 H53D 56.3 . .
H53C C53 H53D 56.3 . .
C54 C53 H53E 109.5 . .
H53A C53 H53E 56.3 . .
H53B C53 H53E 141.1 . .
H53C C53 H53E 56.3 . .
H53D C53 H53E 109.5 . .
C54 C53 H53F 109.5 . .
H53A C53 H53F 56.3 . .
H53B C53 H53F 56.3 . .
H53C C53 H53F 141.1 . .
H53D C53 H53F 109.5 . .
H53E C53 H53F 109.5 . .
C55 C54 C59 120.0 . .
C55 C54 C53 114.6(10) . .
C59 C54 C53 125.2(11) . .
C54 C55 C56 120.0 . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C57 C56 C55 120.0 . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C58 C57 C56 120.0 . .
C58 C57 N9 118.2(9) . .
C56 C57 N9 121.3(9) . .
C57 C58 C59 120.0 . .
C57 C58 H58 120.0 . .
C59 C58 H58 120.0 . .
C58 C59 C54 120.0 . .
C58 C59 H59 120.0 . .
C54 C59 H59 120.0 . .
N9 C60 C61 120.6(10) . .
N9 C60 H60 119.7 . .
C61 C60 H60 119.7 . .
N10 C61 C60 117.2(11) . .
N10 C61 C65 122.6(10) . .
C60 C61 C65 120.1(11) . .
N10 C62 C63 120.0(6) . .
N10 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C62 C63 C64 120.5(9) . .
C62 C63 C66 120.1(7) . .
C64 C63 C66 119.0(9) . .
C65 C64 C63 117.7(11) . .
C65 C64 H64 121.1 . .
C63 C64 H64 121.1 . .
C64 C65 C61 120.3(11) . .
C64 C65 H65 119.9 . .
C61 C65 H65 119.9 . .
C67 C66 C63 124.2(9) . .
C67 C66 C70 115.5(10) . .
C63 C66 C70 120.2(8) . .
N11 C67 C66 125.1(10) . .
N11 C67 H67 117.4 . .
C66 C67 H67 117.4 . .
C69 C68 C71 122.3(13) . .
C69 C68 N11 122.1(13) . .
C71 C68 N11 115.7(10) . .
C68 C69 C70 118.4(11) . .
C68 C69 H69 120.8 . .
C70 C69 H69 120.8 . .
C69 C70 C66 121.3(9) . .
C69 C70 H70 119.3 . .
C66 C70 H70 119.3 . .
N12 C71 C68 123.8(10) . .
N12 C71 H71 118.1 . .
C68 C71 H71 118.1 . .
N12 C72 C73 118.7(9) . .
N12 C72 C77 121.1(9) . .
C73 C72 C77 120.0 . .
C72 C73 C74 120.0 . .
C72 C73 H73 120.0 . .
C74 C73 H73 120.0 . .
C73 C74 C75 120.0 . .
C73 C74 H74 120.0 . .
C75 C74 H74 120.0 . .
C76 C75 C74 120.0 . .
C76 C75 C78 121.6(11) . .
C74 C75 C78 118.2(10) . .
C75 C76 C77 120.0 . .
C75 C76 H76 120.0 . .
C77 C76 H76 120.0 . .
C76 C77 C72 120.0 . .
C76 C77 H77 120.0 . .
C72 C77 H77 120.0 . .
C75 C78 H78A 109.5 . .
C75 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C75 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C75 C78 H78D 109.5 . .
H78A C78 H78D 141.1 . .
H78B C78 H78D 56.3 . .
H78C C78 H78D 56.3 . .
C75 C78 H78E 109.5 . .
H78A C78 H78E 56.3 . .
H78B C78 H78E 141.1 . .
H78C C78 H78E 56.3 . .
H78D C78 H78E 109.5 . .
C75 C78 H78F 109.5 . .
H78A C78 H78F 56.3 . .
H78B C78 H78F 56.3 . .
H78C C78 H78F 141.1 . .
H78D C78 H78F 109.5 . .
H78E C78 H78F 109.5 . .
C8 N1 C5 117.0(9) . .
C8 N1 Ni1 113.4(6) . .
C5 N1 Ni1 126.8(7) . .
C10 N2 C9 118.9(8) . .
C10 N2 Ni1 130.2(6) . .
C9 N2 Ni1 109.0(6) . .
C15 N3 C16 120.1(9) . .
C15 N3 Ni2 123.9(7) . 2_665
C16 N3 Ni2 115.8(7) . 2_665
C19 N4 C20 118.2(10) . .
C19 N4 Ni2 114.1(8) . 2_665
C20 N4 Ni2 122.2(9) . 2_665
C34 N5 C31 121.9(8) . .
C34 N5 Ni1 109.1(7) . .
C31 N5 Ni1 127.0(6) . .
C36 N6 C35 122.2(8) . .
C36 N6 Ni1 124.4(7) . .
C35 N6 Ni1 113.4(7) . .
C41 N7 C42 116.8(10) . .
C41 N7 Ni2 128.6(8) . .
C42 N7 Ni2 112.7(9) . .
C45 N8 C46 114.8(13) . .
C45 N8 Ni2 114.0(8) . .
C46 N8 Ni2 131.2(11) . .
C60 N9 C57 121.6(11) . .
C60 N9 Ni2 109.0(9) . .
C57 N9 Ni2 127.8(10) . .
C61 N10 C62 118.5(8) . .
C61 N10 Ni2 112.1(7) . .
C62 N10 Ni2 128.6(5) . .
C67 N11 C68 117.5(9) . .
C67 N11 Ni1 133.3(6) . 4_655
C68 N11 Ni1 108.7(8) . 4_655
C71 N12 C72 121.8(9) . .
C71 N12 Ni1 109.6(8) . 4_655
C72 N12 Ni1 127.5(8) . 4_655
O3 N13 O2 119.9(8) . .
O3 N13 O1 118.6(8) . .
O2 N13 O1 119.6(8) . .
N6 Ni1 N12 96.5(4) . 3_565
N6 Ni1 N5 79.5(3) . .
N12 Ni1 N5 175.8(3) 3_565 .
N6 Ni1 N2 96.3(3) . .
N12 Ni1 N2 99.5(4) 3_565 .
N5 Ni1 N2 82.1(4) . .
N6 Ni1 N11 87.3(3) . 3_565
N12 Ni1 N11 81.3(4) 3_565 3_565
N5 Ni1 N11 97.3(4) . 3_565
N2 Ni1 N11 176.1(3) . 3_565
N6 Ni1 N1 174.4(3) . .
N12 Ni1 N1 87.0(3) 3_565 .
N5 Ni1 N1 97.1(3) . .
N2 Ni1 N1 78.7(3) . .
N11 Ni1 N1 97.6(3) 3_565 .
N7 Ni2 N8 78.3(4) . .
N7 Ni2 N10 98.2(3) . .
N8 Ni2 N10 92.3(3) . .
N7 Ni2 N9 175.4(4) . .
N8 Ni2 N9 97.7(4) . .
N10 Ni2 N9 79.7(4) . .
N7 Ni2 N3 98.3(4) . 2_665
N8 Ni2 N3 175.9(3) . 2_665
N10 Ni2 N3 90.4(3) . 2_665
N9 Ni2 N3 85.9(4) . 2_665
N7 Ni2 N4 83.4(4) . 2_665
N8 Ni2 N4 100.8(4) . 2_665
N10 Ni2 N4 166.8(4) . 2_665
N9 Ni2 N4 99.6(5) . 2_665
N3 Ni2 N4 76.4(4) 2_665 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.423(14) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 H1D 0.9800 .
C1 H1E 0.9800 .
C1 H1F 0.9800 .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 N1 1.384(9) .
C5 C6 1.3900 .
C6 C7 1.3900 .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 N1 1.226(12) .
C8 C9 1.330(14) .
C8 H8 0.9500 .
C9 C13 1.271(14) .
C9 N2 1.408(12) .
C10 N2 1.298(11) .
C10 C11 1.345(13) .
C10 H10 0.9500 .
C11 C14 1.378(13) .
C11 C12 1.408(15) .
C12 C13 1.354(15) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C18 1.286(16) .
C14 C15 1.411(14) .
C15 N3 1.273(12) .
C15 H15 0.9500 .
C16 N3 1.287(14) .
C16 C17 1.329(15) .
C16 C19 1.434(16) .
C17 C18 1.384(17) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 N4 1.233(15) .
C19 H19 0.9500 .
C20 C21 1.3900 .
C20 C25 1.3900 .
C20 N4 1.405(12) .
C21 C22 1.3900 .
C21 H21 0.9500 .
C22 C23 1.3900 .
C22 H22 0.9500 .
C23 C24 1.3900 .
C23 C26 1.451(17) .
C24 C25 1.3900 .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 H26D 0.9800 .
C26 H26E 0.9800 .
C26 H26F 0.9800 .
C27 C28 1.401(11) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27 H27D 0.9800 .
C27 H27E 0.9800 .
C27 H27F 0.9800 .
C28 C29 1.3900 .
C28 C33 1.3900 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 H30 0.9500 .
C31 N5 1.309(8) .
C31 C32 1.3900 .
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 N5 1.251(13) .
C34 C35 1.341(15) .
C34 H34 0.9500 .
C35 C39 1.328(15) .
C35 N6 1.332(14) .
C36 N6 1.294(12) .
C36 C37 1.439(14) .
C36 H36 0.9500 .
C37 C38 1.209(16) .
C37 C40 1.483(15) .
C38 C39 1.502(17) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.352(16) .
C40 C44 1.370(17) .
C41 N7 1.300(13) .
C41 H41 0.9500 .
C42 N7 1.301(15) .
C42 C45 1.341(16) .
C42 C43 1.423(18) .
C43 C44 1.365(18) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 N8 1.284(14) .
C45 H45 0.9500 .
C46 N8 1.369(11) .
C46 C47 1.3900 .
C46 C51 1.3900 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 C49 1.3900 .
C48 H48 0.9500 .
C49 C50 1.3900 .
C49 C52 1.533(18) .
C50 C51 1.3900 .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C52 H52D 0.9800 .
C52 H52E 0.9800 .
C52 H52F 0.9800 .
C53 C54 1.53(2) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C53 H53D 0.9800 .
C53 H53E 0.9800 .
C53 H53F 0.9800 .
C54 C55 1.3900 .
C54 C59 1.3900 .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 C57 1.3900 .
C56 H56 0.9500 .
C57 C58 1.3900 .
C57 N9 1.391(14) .
C58 C59 1.3900 .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 N9 1.292(16) .
C60 C61 1.353(18) .
C60 H60 0.9500 .
C61 N10 1.284(12) .
C61 C65 1.362(18) .
C62 N10 1.305(11) .
C62 C63 1.341(12) .
C62 H62 0.9500 .
C63 C64 1.368(15) .
C63 C66 1.408(13) .
C64 C65 1.265(18) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 C67 1.294(13) .
C66 C70 1.450(14) .
C67 N11 1.287(12) .
C67 H67 0.9500 .
C68 C69 1.291(15) .
C68 C71 1.317(15) .
C68 N11 1.413(16) .
C69 C70 1.322(16) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 N12 1.314(14) .
C71 H71 0.9500 .
C72 N12 1.335(12) .
C72 C73 1.3900 .
C72 C77 1.3900 .
C73 C74 1.3900 .
C73 H73 0.9500 .
C74 C75 1.3900 .
C74 H74 0.9500 .
C75 C76 1.3900 .
C75 C78 1.619(16) .
C76 C77 1.3900 .
C76 H76 0.9500 .
C77 H77 0.9500 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C78 H78D 0.9800 .
C78 H78E 0.9800 .
C78 H78F 0.9800 .
N1 Ni1 2.070(8) .
N2 Ni1 2.047(8) .
N3 Ni2 2.063(8) 2_665
N4 Ni2 2.082(11) 2_665
N5 Ni1 2.038(8) .
N6 Ni1 1.992(8) .
N7 Ni2 1.989(10) .
N8 Ni2 1.998(11) .
N9 Ni2 2.057(10) .
N10 Ni2 2.012(7) .
N11 Ni1 2.066(9) 4_655
N12 Ni1 2.027(8) 4_655
N13 O3 1.150(10) .
N13 O2 1.163(10) .
N13 O1 1.168(10) .
Ni1 N12 2.027(8) 3_565
Ni1 N11 2.066(9) 3_565
Ni2 N3 2.063(8) 2_665
Ni2 N4 2.083(11) 2_665
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_4
C7 C2 C3 C4 0.0 .
C1 C2 C3 C4 -174.2(10) .
C2 C3 C4 C5 0.0 .
C3 C4 C5 N1 177.5(8) .
C3 C4 C5 C6 0.0 .
N1 C5 C6 C7 -177.3(9) .
C4 C5 C6 C7 0.0 .
C5 C6 C7 C2 0.0 .
C3 C2 C7 C6 0.0 .
C1 C2 C7 C6 174.3(10) .
N1 C8 C9 C13 165.3(11) .
N1 C8 C9 N2 -6.2(16) .
N2 C10 C11 C14 175.2(10) .
N2 C10 C11 C12 3.5(16) .
C10 C11 C12 C13 -4.7(17) .
C14 C11 C12 C13 -176.5(11) .
C8 C9 C13 C12 -177.1(11) .
N2 C9 C13 C12 -5.8(17) .
C11 C12 C13 C9 6.2(19) .
C10 C11 C14 C18 -44.9(16) .
C12 C11 C14 C18 126.4(14) .
C10 C11 C14 C15 141.8(11) .
C12 C11 C14 C15 -46.9(16) .
C18 C14 C15 N3 3.2(15) .
C11 C14 C15 N3 177.0(10) .
N3 C16 C17 C18 -3(2) .
C19 C16 C17 C18 175.8(13) .
C11 C14 C18 C17 176.6(12) .
C15 C14 C18 C17 -9.8(18) .
C16 C17 C18 C14 10(2) .
N3 C16 C19 N4 10(2) .
C17 C16 C19 N4 -169.2(16) .
C25 C20 C21 C22 0.0 .
N4 C20 C21 C22 179.9(13) .
C20 C21 C22 C23 0.0 .
C21 C22 C23 C24 0.0 .
C21 C22 C23 C26 176.1(16) .
C22 C23 C24 C25 0.0 .
C26 C23 C24 C25 -175.9(17) .
C23 C24 C25 C20 0.0 .
C21 C20 C25 C24 0.0 .
N4 C20 C25 C24 -179.9(14) .
C33 C28 C29 C30 0.0 .
C27 C28 C29 C30 -179.1(10) .
C28 C29 C30 C31 0.0 .
C29 C30 C31 N5 175.9(9) .
C29 C30 C31 C32 0.0 .
N5 C31 C32 C33 -175.9(9) .
C30 C31 C32 C33 0.0 .
C31 C32 C33 C28 0.0 .
C29 C28 C33 C32 0.0 .
C27 C28 C33 C32 179.0(11) .
N5 C34 C35 C39 176.7(13) .
N5 C34 C35 N6 -6.3(18) .
N6 C36 C37 C38 4.0(19) .
N6 C36 C37 C40 -179.3(10) .
C36 C37 C38 C39 0(2) .
C40 C37 C38 C39 -176.9(12) .
N6 C35 C39 C38 6(2) .
C34 C35 C39 C38 -177.4(12) .
C37 C38 C39 C35 -4(2) .
C38 C37 C40 C41 36.7(19) .
C36 C37 C40 C41 -140.0(11) .
C38 C37 C40 C44 -141.4(15) .
C36 C37 C40 C44 41.9(17) .
C44 C40 C41 N7 -1.9(19) .
C37 C40 C41 N7 -179.9(10) .
N7 C42 C43 C44 4(2) .
C45 C42 C43 C44 179.6(12) .
C42 C43 C44 C40 -3(2) .
C41 C40 C44 C43 3(2) .
C37 C40 C44 C43 -179.2(12) .
N7 C42 C45 N8 9.3(16) .
C43 C42 C45 N8 -167.0(12) .
N8 C46 C47 C48 176.5(17) .
C51 C46 C47 C48 0.0 .
C46 C47 C48 C49 0.0 .
C47 C48 C49 C50 0.0 .
C47 C48 C49 C52 171(2) .
C48 C49 C50 C51 0.0 .
C52 C49 C50 C51 -171.9(19) .
C49 C50 C51 C46 0.0 .
N8 C46 C51 C50 -176.3(18) .
C47 C46 C51 C50 0.0 .
C59 C54 C55 C56 0.0 .
C53 C54 C55 C56 176(2) .
C54 C55 C56 C57 0.0 .
C55 C56 C57 C58 0.0 .
C55 C56 C57 N9 -172(2) .
C56 C57 C58 C59 0.0 .
N9 C57 C58 C59 172(2) .
C57 C58 C59 C54 0.0 .
C55 C54 C59 C58 0.0 .
C53 C54 C59 C58 -175(2) .
N9 C60 C61 N10 -11.7(18) .
N9 C60 C61 C65 170.5(14) .
N10 C62 C63 C64 -7.7(15) .
N10 C62 C63 C66 179.3(8) .
C62 C63 C64 C65 7.4(19) .
C66 C63 C64 C65 -179.6(13) .
C63 C64 C65 C61 -3(2) .
N10 C61 C65 C64 -2(2) .
C60 C61 C65 C64 176.1(14) .
C62 C63 C66 C67 18.5(16) .
C64 C63 C66 C67 -154.6(11) .
C62 C63 C66 C70 -156.9(11) .
C64 C63 C66 C70 30.0(16) .
C63 C66 C67 N11 -179.0(9) .
C70 C66 C67 N11 -3.4(14) .
C71 C68 C69 C70 179.9(11) .
N11 C68 C69 C70 0.1(16) .
C68 C69 C70 C66 0.0(18) .
C67 C66 C70 C69 1.5(17) .
C63 C66 C70 C69 177.4(11) .
C69 C68 C71 N12 -177.6(10) .
N11 C68 C71 N12 2.2(15) .
N12 C72 C73 C74 175.4(12) .
C77 C72 C73 C74 0.0 .
C72 C73 C74 C75 0.0 .
C73 C74 C75 C76 0.0 .
C73 C74 C75 C78 174.7(13) .
C74 C75 C76 C77 0.0 .
C78 C75 C76 C77 -174.6(13) .
C75 C76 C77 C72 0.0 .
N12 C72 C77 C76 -175.2(12) .
C73 C72 C77 C76 0.0 .
C9 C8 N1 C5 160.9(9) .
C9 C8 N1 Ni1 -1.6(14) .
C6 C5 N1 C8 -46.0(12) .
C4 C5 N1 C8 136.6(9) .
C6 C5 N1 Ni1 113.9(8) .
C4 C5 N1 Ni1 -63.6(9) .
C11 C10 N2 C9 -3.1(15) .
C11 C10 N2 Ni1 159.0(8) .
C13 C9 N2 C10 4.1(15) .
C8 C9 N2 C10 176.0(9) .
C13 C9 N2 Ni1 -161.5(8) .
C8 C9 N2 Ni1 10.4(12) .
C14 C15 N3 C16 3.1(15) .
C14 C15 N3 Ni2 -170.8(8) 2_665
C17 C16 N3 C15 -3(2) .
C19 C16 N3 C15 177.9(11) .
C17 C16 N3 Ni2 171.6(12) 2_665
C19 C16 N3 Ni2 -7.8(15) 2_665
C16 C19 N4 C20 -161.5(13) .
C16 C19 N4 Ni2 -7(2) 2_665
C21 C20 N4 C19 -140.3(13) .
C25 C20 N4 C19 39.6(18) .
C21 C20 N4 Ni2 67.5(12) 2_665
C25 C20 N4 Ni2 -112.6(10) 2_665
C35 C34 N5 C31 174.5(11) .
C35 C34 N5 Ni1 9.4(15) .
C30 C31 N5 C34 137.7(10) .
C32 C31 N5 C34 -46.4(14) .
C30 C31 N5 Ni1 -60.1(11) .
C32 C31 N5 Ni1 115.8(7) .
C37 C36 N6 C35 -2.5(15) .
C37 C36 N6 Ni1 178.6(8) .
C39 C35 N6 C36 -2.7(19) .
C34 C35 N6 C36 -179.7(10) .
C39 C35 N6 Ni1 176.2(11) .
C34 C35 N6 Ni1 -0.8(13) .
C40 C41 N7 C42 1.8(16) .
C40 C41 N7 Ni2 -161.5(9) .
C45 C42 N7 C41 -178.7(10) .
C43 C42 N7 C41 -2.7(18) .
C45 C42 N7 Ni2 -12.8(12) .
C43 C42 N7 Ni2 163.1(11) .
C42 C45 N8 C46 179.5(10) .
C42 C45 N8 Ni2 -0.8(14) .
C47 C46 N8 C45 111.3(12) .
C51 C46 N8 C45 -72.3(15) .
C47 C46 N8 Ni2 -68.4(15) .
C51 C46 N8 Ni2 108.0(12) .
C61 C60 N9 C57 170.0(15) .
C61 C60 N9 Ni2 3.5(16) .
C58 C57 N9 C60 -30(2) .
C56 C57 N9 C60 142.6(14) .
C58 C57 N9 Ni2 134.2(10) .
C56 C57 N9 Ni2 -53.6(19) .
C60 C61 N10 C62 -176.4(10) .
C65 C61 N10 C62 1.4(16) .
C60 C61 N10 Ni2 13.2(12) .
C65 C61 N10 Ni2 -169.0(10) .
C63 C62 N10 C61 3.3(12) .
C63 C62 N10 Ni2 171.8(7) .
C66 C67 N11 C68 3.5(14) .
C66 C67 N11 Ni1 174.7(7) 4_655
C69 C68 N11 C67 -1.7(14) .
C71 C68 N11 C67 178.5(9) .
C69 C68 N11 Ni1 -174.9(8) 4_655
C71 C68 N11 Ni1 5.3(10) 4_655
C68 C71 N12 C72 -177.3(11) .
C68 C71 N12 Ni1 -8.5(12) 4_655
C73 C72 N12 C71 -141.2(9) .
C77 C72 N12 C71 34.2(14) .
C73 C72 N12 Ni1 52.1(12) 4_655
C77 C72 N12 Ni1 -132.6(8) 4_655
C36 N6 Ni1 N12 1.9(9) 3_565
C35 N6 Ni1 N12 -177.0(8) 3_565
C36 N6 Ni1 N5 -177.0(9) .
C35 N6 Ni1 N5 4.1(8) .
C36 N6 Ni1 N2 102.3(9) .
C35 N6 Ni1 N2 -76.7(8) .
C36 N6 Ni1 N11 -79.0(9) 3_565
C35 N6 Ni1 N11 102.1(8) 3_565
C36 N6 Ni1 N1 130(4) .
C35 N6 Ni1 N1 -49(4) .
C34 N5 Ni1 N6 -6.8(8) .
C31 N5 Ni1 N6 -170.9(9) .
C34 N5 Ni1 N12 -22(6) 3_565
C31 N5 Ni1 N12 174(5) 3_565
C34 N5 Ni1 N2 91.1(8) .
C31 N5 Ni1 N2 -72.9(9) .
C34 N5 Ni1 N11 -92.7(8) 3_565
C31 N5 Ni1 N11 103.2(9) 3_565
C34 N5 Ni1 N1 168.6(8) .
C31 N5 Ni1 N1 4.6(9) .
C10 N2 Ni1 N6 5.7(9) .
C9 N2 Ni1 N6 169.2(7) .
C10 N2 Ni1 N12 103.4(9) 3_565
C9 N2 Ni1 N12 -93.1(7) 3_565
C10 N2 Ni1 N5 -72.7(9) .
C9 N2 Ni1 N5 90.8(7) .
C10 N2 Ni1 N11 -155(5) 3_565
C9 N2 Ni1 N11 9(6) 3_565
C10 N2 Ni1 N1 -171.6(9) .
C9 N2 Ni1 N1 -8.1(6) .
C8 N1 Ni1 N6 -22(4) .
C5 N1 Ni1 N6 177(100) .
C8 N1 Ni1 N12 106.0(8) 3_565
C5 N1 Ni1 N12 -54.4(8) 3_565
C8 N1 Ni1 N5 -74.7(8) .
C5 N1 Ni1 N5 124.8(8) .
C8 N1 Ni1 N2 5.7(8) .
C5 N1 Ni1 N2 -154.7(8) .
C8 N1 Ni1 N11 -173.2(8) 3_565
C5 N1 Ni1 N11 26.4(8) 3_565
C41 N7 Ni2 N8 173.0(9) .
C42 N7 Ni2 N8 9.2(7) .
C41 N7 Ni2 N10 -96.4(9) .
C42 N7 Ni2 N10 99.8(7) .
C41 N7 Ni2 N9 -159(5) .
C42 N7 Ni2 N9 37(5) .
C41 N7 Ni2 N3 -4.8(9) 2_665
C42 N7 Ni2 N3 -168.6(7) 2_665
C41 N7 Ni2 N4 70.4(9) 2_665
C42 N7 Ni2 N4 -93.4(8) 2_665
C45 N8 Ni2 N7 -4.5(8) .
C46 N8 Ni2 N7 175.1(11) .
C45 N8 Ni2 N10 -102.4(9) .
C46 N8 Ni2 N10 77.2(11) .
C45 N8 Ni2 N9 177.6(9) .
C46 N8 Ni2 N9 -2.7(11) .
C45 N8 Ni2 N3 29(6) 2_665
C46 N8 Ni2 N3 -152(5) 2_665
C45 N8 Ni2 N4 76.3(9) 2_665
C46 N8 Ni2 N4 -104.1(11) 2_665
C61 N10 Ni2 N7 175.5(7) .
C62 N10 Ni2 N7 6.4(7) .
C61 N10 Ni2 N8 -106.0(7) .
C62 N10 Ni2 N8 84.8(7) .
C61 N10 Ni2 N9 -8.6(7) .
C62 N10 Ni2 N9 -177.8(7) .
C61 N10 Ni2 N3 77.1(7) 2_665
C62 N10 Ni2 N3 -92.1(7) 2_665
C61 N10 Ni2 N4 79.4(18) 2_665
C62 N10 Ni2 N4 -89.7(19) 2_665
C60 N9 Ni2 N7 66(5) .
C57 N9 Ni2 N7 -99(5) .
C60 N9 Ni2 N8 93.7(10) .
C57 N9 Ni2 N8 -71.8(13) .
C60 N9 Ni2 N10 2.7(9) .
C57 N9 Ni2 N10 -162.7(13) .
C60 N9 Ni2 N3 -88.5(10) 2_665
C57 N9 Ni2 N3 106.1(13) 2_665
C60 N9 Ni2 N4 -163.9(9) 2_665
C57 N9 Ni2 N4 30.6(13) 2_665
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.030 0.162 0.006 5961 1367 ' '
