#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:10:57 +0100 (vie 25 de mar de 2016) $
#$Revision: 179716 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001808.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_7001808
loop_
_publ_author_name
'Feng, Sisi'
'Zhu, Miaoli'
'Lu, Liping'
'Du, Lei'
'Zhang, Yunbo'
'Wang, Tianwei'
_publ_section_title
;
 Rationally designed chiral Ni5L6 clusters with the in situ generated
 tridentate ligand. Hydrothermal synthesis, crystal structures,
 morphology and magnetic properties
;
_journal_issue                   32
_journal_name_full               'Dalton Transactions'
_journal_page_first              6385
_journal_page_last               6395
_journal_paper_doi               10.1039/b900709a
_journal_year                    2009
_chemical_formula_moiety         ' C96 H66 N24 Ni5 O6, N O3, 3(H O), 2(H2 O)'
_chemical_formula_sum            'C96 H73 N25 Ni5 O14'
_chemical_formula_weight         2094.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.509(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.267(4)
_cell_length_b                   26.128(7)
_cell_length_c                   29.054(7)
_cell_measurement_reflns_used    11273
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4487
_cell_measurement_theta_min      2.0895
_cell_volume                     9656(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material
;
SHELXTL/PC

Mercury Ver. 1.3 (Bruno et al., 2002)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            60801
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.9406
_exptl_absorpt_correction_T_min  0.8358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(HIGASHI, T. (1995). Abscor - Empirical Absorption Correction
based on Fourier Series Approximation. Rigaku Corporation, Tokyo, Japan.)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
The crystal structure contains voids (950.6 A3/per unit cell,
i.e. some 9.84% of the unit cell volume) filled with
a disordered solvent molecule (water). Attempts to refine peaks of
residual electron density as solvent O atom (water) and NO3 anion
were unsuccessful. Derived values (formula weight, density,
absorption coefficient) do not contain the contribution of the
disordered solvent molecule.

R factors before data are squeezed:
_refine_ls_R_factor_all 0.1450
_refine_ls_R_factor_gt 0.0933
_refine_ls_wR_factor_ref 0.2694
_refine_ls_wR_factor_gt 0.2294
;
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         16705
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0918
_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)+(0.1463P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2695
_reflns_number_gt                10432
_reflns_number_total             16705
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b900709a.txt
_cod_data_source_block           fwno3b-s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      ' P 21/c'
_cod_database_code               7001808
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.83095(6) 0.08888(3) 0.35278(3) 0.0439(2) Uani 1 1 d . . .
Ni2 Ni 0.64912(7) 0.19240(4) 0.18397(3) 0.0604(3) Uani 1 1 d . . .
Ni3 Ni 0.72426(7) 0.07069(4) 0.22809(3) 0.0575(3) Uani 1 1 d . . .
Ni4 Ni 0.89034(7) 0.17946(4) 0.27437(4) 0.0633(3) Uani 1 1 d . . .
Ni5 Ni 0.61848(7) 0.17145(4) 0.29713(3) 0.0618(3) Uani 1 1 d . . .
O1 O 0.7105(3) 0.06227(18) 0.29258(14) 0.0478(10) Uani 1 1 d . . .
O2 O 0.9104(3) 0.11069(18) 0.30171(16) 0.0541(11) Uani 1 1 d . . .
O3 O 0.7545(3) 0.16209(18) 0.34421(16) 0.0551(12) Uani 1 1 d . . .
O4 O 0.7482(4) 0.1276(2) 0.18928(16) 0.0609(13) Uani 1 1 d . . .
O5 O 0.7623(4) 0.2196(2) 0.24701(17) 0.0625(13) Uani 1 1 d . . .
O6 O 0.5716(4) 0.1557(2) 0.22888(18) 0.0680(14) Uani 1 1 d . . .
N1 N 0.7295(4) 0.0561(2) 0.38506(17) 0.0439(12) Uani 1 1 d . . .
N2 N 0.5879(4) 0.0080(2) 0.37833(18) 0.0501(13) Uani 1 1 d . . .
H2 H 0.5313 -0.0100 0.3646 0.060 Uiso 1 1 calc R . .
N3 N 0.5991(4) 0.0316(2) 0.19781(18) 0.0566(15) Uani 1 1 d . . .
N4 N 0.4589(5) -0.0180(3) 0.1914(2) 0.078(2) Uani 1 1 d . . .
H4 H 0.4103 -0.0355 0.1998 0.094 Uiso 1 1 calc R . .
N5 N 0.9260(4) 0.0272(2) 0.35545(18) 0.0470(13) Uani 1 1 d . . .
N6 N 1.0573(4) -0.0082(2) 0.3339(2) 0.0554(15) Uani 1 1 d . . .
H6 H 1.1073 -0.0120 0.3197 0.067 Uiso 1 1 calc R . .
N7 N 0.9923(5) 0.1685(3) 0.2392(2) 0.0669(17) Uani 1 1 d . . .
N8 N 1.1122(6) 0.1300(4) 0.2105(4) 0.111(3) Uani 1 1 d . . .
H8 H 1.1550 0.1065 0.2050 0.133 Uiso 1 1 calc R . .
N9 N 0.9315(4) 0.1297(2) 0.40661(18) 0.0491(13) Uani 1 1 d . . .
N10 N 0.9737(5) 0.2064(2) 0.4415(2) 0.0590(15) Uani 1 1 d . . .
H10 H 0.9685 0.2388 0.4489 0.071 Uiso 1 1 calc R . .
N11 N 0.5921(5) 0.2379(3) 0.3228(2) 0.0679(17) Uani 1 1 d . . .
N12 N 0.6146(6) 0.3033(3) 0.3745(3) 0.082(2) Uani 1 1 d . . .
H12 H 0.6444 0.3241 0.3983 0.098 Uiso 1 1 calc R . .
N13 N 0.7332(5) 0.2119(3) 0.1379(2) 0.0699(18) Uani 1 1 d . . .
N14 N 0.8266(6) 0.1838(3) 0.0909(3) 0.086(2) Uani 1 1 d . . .
H14 H 0.8657 0.1634 0.0790 0.103 Uiso 1 1 calc R . .
N15 N 0.8277(4) 0.0281(2) 0.2097(2) 0.0585(15) Uani 1 1 d . . .
N16 N 0.9455(6) 0.0035(3) 0.1749(3) 0.086(2) Uani 1 1 d . . .
H16 H 0.9893 0.0047 0.1571 0.103 Uiso 1 1 calc R . .
N17 N 0.5840(5) 0.2614(3) 0.1927(2) 0.0657(17) Uani 1 1 d . . .
N18 N 0.6031(5) 0.3342(3) 0.2337(3) 0.0734(18) Uani 1 1 d . . .
H18 H 0.6321 0.3582 0.2544 0.088 Uiso 1 1 calc R . .
N19 N 0.9593(5) 0.2339(3) 0.3170(2) 0.0655(17) Uani 1 1 d . . .
N20 N 0.9817(6) 0.3103(3) 0.3530(3) 0.079(2) Uani 1 1 d . . .
H20 H 0.9674 0.3411 0.3618 0.095 Uiso 1 1 calc R . .
N21 N 0.5278(5) 0.1579(3) 0.1336(2) 0.077(2) Uani 1 1 d . . .
N22 N 0.3762(6) 0.1158(4) 0.1192(3) 0.101(3) Uani 1 1 d . . .
H22 H 0.3210 0.1007 0.1243 0.121 Uiso 1 1 calc R . .
N23 N 0.5027(4) 0.1342(3) 0.3103(2) 0.0634(16) Uani 1 1 d . . .
N24 N 0.3499(6) 0.0920(4) 0.2959(3) 0.104(3) Uani 1 1 d . . .
H24 H 0.2917 0.0764 0.2801 0.125 Uiso 1 1 calc R . .
C1 C 0.6364(5) 0.0346(3) 0.3033(2) 0.0517(16) Uani 1 1 d . . .
C2 C 0.6493(5) 0.0328(3) 0.3559(2) 0.0449(15) Uani 1 1 d . . .
C3 C 0.7192(5) 0.0476(3) 0.4309(2) 0.0449(15) Uani 1 1 d . . .
C4 C 0.7816(5) 0.0623(3) 0.4759(2) 0.0562(18) Uani 1 1 d . . .
H4A H 0.8441 0.0817 0.4800 0.067 Uiso 1 1 calc R . .
C5 C 0.7464(6) 0.0467(3) 0.5152(3) 0.067(2) Uani 1 1 d . . .
H5 H 0.7863 0.0564 0.5466 0.081 Uiso 1 1 calc R . .
C6 C 0.6580(6) 0.0182(3) 0.5102(3) 0.065(2) Uani 1 1 d . . .
H6A H 0.6379 0.0094 0.5380 0.078 Uiso 1 1 calc R . .
C7 C 0.5967(5) 0.0019(3) 0.4661(2) 0.0579(19) Uani 1 1 d . . .
H7 H 0.5351 -0.0179 0.4630 0.069 Uiso 1 1 calc R . .
C8 C 0.6294(5) 0.0159(3) 0.4257(2) 0.0519(16) Uani 1 1 d . . .
C9 C 0.5540(5) 0.0098(3) 0.2716(2) 0.0575(18) Uani 1 1 d . . .
H9 H 0.5055 -0.0080 0.2843 0.069 Uiso 1 1 calc R . .
C10 C 0.5367(5) 0.0090(3) 0.2216(3) 0.0614(19) Uani 1 1 d . . .
C11 C 0.5555(6) 0.0175(4) 0.1497(3) 0.073(2) Uani 1 1 d . . .
C12 C 0.5919(8) 0.0279(5) 0.1101(3) 0.101(3) Uani 1 1 d . . .
H12C H 0.6544 0.0469 0.1128 0.121 Uiso 1 1 calc R . .
C13 C 0.5306(11) 0.0087(6) 0.0663(4) 0.141(6) Uani 1 1 d . . .
H13 H 0.5486 0.0172 0.0378 0.169 Uiso 1 1 calc R . .
C14 C 0.4458(10) -0.0220(5) 0.0631(3) 0.125(5) Uani 1 1 d . . .
H14D H 0.4098 -0.0359 0.0326 0.150 Uiso 1 1 calc R . .
C15 C 0.4095(10) -0.0338(5) 0.1017(3) 0.133(5) Uani 1 1 d . . .
H15 H 0.3486 -0.0542 0.0985 0.159 Uiso 1 1 calc R . .
C16 C 0.4677(7) -0.0139(4) 0.1460(3) 0.083(3) Uani 1 1 d . . .
C17 C 0.9889(5) 0.0789(3) 0.3002(2) 0.0544(17) Uani 1 1 d . . .
C18 C 0.9924(5) 0.0330(3) 0.3294(2) 0.0506(16) Uani 1 1 d . . .
C19 C 0.9467(5) -0.0199(3) 0.3780(2) 0.0524(17) Uani 1 1 d . . .
C20 C 0.9042(5) -0.0453(3) 0.4098(2) 0.0559(17) Uani 1 1 d . . .
H20A H 0.8493 -0.0303 0.4203 0.067 Uiso 1 1 calc R . .
C21 C 0.9436(6) -0.0929(3) 0.4259(3) 0.067(2) Uani 1 1 d . . .
H21 H 0.9139 -0.1111 0.4473 0.080 Uiso 1 1 calc R . .
C22 C 1.0245(6) -0.1149(3) 0.4120(3) 0.069(2) Uani 1 1 d . . .
H22A H 1.0491 -0.1477 0.4243 0.083 Uiso 1 1 calc R . .
C23 C 1.0704(5) -0.0917(3) 0.3816(3) 0.064(2) Uani 1 1 d . . .
H23 H 1.1260 -0.1074 0.3722 0.077 Uiso 1 1 calc R . .
C24 C 1.0314(5) -0.0431(3) 0.3646(2) 0.0549(17) Uani 1 1 d . . .
C25 C 1.0534(6) 0.0836(3) 0.2708(3) 0.072(2) Uani 1 1 d . . .
H25 H 1.1007 0.0564 0.2704 0.086 Uiso 1 1 calc R . .
C26 C 1.0534(6) 0.1259(4) 0.2418(3) 0.073(2) Uani 1 1 d . . .
C27 C 1.0190(7) 0.2018(4) 0.2075(3) 0.074(2) Uani 1 1 d . . .
C28 C 0.9821(7) 0.2507(4) 0.1929(3) 0.083(3) Uani 1 1 d . . .
H28 H 0.9314 0.2675 0.2050 0.100 Uiso 1 1 calc R . .
C29 C 1.0248(11) 0.2736(5) 0.1591(5) 0.118(4) Uani 1 1 d . . .
H29 H 1.0027 0.3071 0.1479 0.141 Uiso 1 1 calc R . .
C30 C 1.0980(13) 0.2489(7) 0.1417(6) 0.147(6) Uani 1 1 d . . .
H30 H 1.1245 0.2662 0.1188 0.176 Uiso 1 1 calc R . .
C31 C 1.1346(12) 0.2011(7) 0.1556(6) 0.154(6) Uani 1 1 d . . .
H31 H 1.1855 0.1849 0.1432 0.185 Uiso 1 1 calc R . .
C32 C 1.0930(9) 0.1771(5) 0.1890(5) 0.107(4) Uani 1 1 d . . .
C33 C 0.7994(5) 0.1955(3) 0.3796(2) 0.0531(16) Uani 1 1 d . . .
C34 C 0.9004(5) 0.1782(3) 0.4091(2) 0.0506(16) Uani 1 1 d . . .
C35 C 1.0305(5) 0.1271(3) 0.4391(2) 0.0475(15) Uani 1 1 d . . .
C36 C 1.0980(5) 0.0858(3) 0.4519(2) 0.0590(19) Uani 1 1 d . . .
H36 H 1.0794 0.0526 0.4389 0.071 Uiso 1 1 calc R . .
C37 C 1.1957(6) 0.0959(4) 0.4852(3) 0.072(2) Uani 1 1 d . . .
H37 H 1.2446 0.0687 0.4945 0.086 Uiso 1 1 calc R . .
C38 C 1.2237(6) 0.1432(4) 0.5049(3) 0.074(2) Uani 1 1 d . . .
H38 H 1.2919 0.1475 0.5265 0.089 Uiso 1 1 calc R . .
C39 C 1.1565(6) 0.1851(3) 0.4946(3) 0.067(2) Uani 1 1 d . . .
H39 H 1.1746 0.2178 0.5090 0.080 Uiso 1 1 calc R . .
C40 C 1.0571(5) 0.1744(3) 0.4603(2) 0.0561(18) Uani 1 1 d . . .
C41 C 0.7586(6) 0.2409(3) 0.3877(3) 0.065(2) Uani 1 1 d . . .
H41 H 0.8004 0.2616 0.4128 0.078 Uiso 1 1 calc R . .
C42 C 0.6579(6) 0.2605(3) 0.3617(3) 0.068(2) Uani 1 1 d . . .
C43 C 0.5005(6) 0.2671(4) 0.3110(3) 0.071(2) Uani 1 1 d . . .
C44 C 0.4040(6) 0.2596(4) 0.2757(3) 0.087(3) Uani 1 1 d . . .
H44 H 0.3927 0.2321 0.2534 0.104 Uiso 1 1 calc R . .
C45 C 0.3242(8) 0.2962(5) 0.2760(4) 0.110(4) Uani 1 1 d . . .
H45 H 0.2562 0.2918 0.2542 0.132 Uiso 1 1 calc R . .
C46 C 0.3424(10) 0.3383(5) 0.3071(5) 0.116(4) Uani 1 1 d . . .
H46 H 0.2884 0.3631 0.3037 0.139 Uiso 1 1 calc R . .
C47 C 0.4345(9) 0.3449(4) 0.3420(4) 0.105(3) Uani 1 1 d . . .
H47 H 0.4446 0.3723 0.3644 0.126 Uiso 1 1 calc R . .
C48 C 0.5155(7) 0.3081(4) 0.3433(3) 0.084(3) Uani 1 1 d . . .
C49 C 0.8031(7) 0.1256(3) 0.1577(3) 0.070(2) Uani 1 1 d . . .
C50 C 0.7904(7) 0.1739(4) 0.1282(3) 0.068(2) Uani 1 1 d . . .
C51 C 0.7352(7) 0.2497(3) 0.1044(3) 0.071(2) Uani 1 1 d . . .
C52 C 0.6862(7) 0.2974(4) 0.0984(3) 0.085(3) Uani 1 1 d . . .
H52 H 0.6473 0.3092 0.1192 0.102 Uiso 1 1 calc R . .
C53 C 0.6979(9) 0.3278(5) 0.0590(4) 0.103(4) Uani 1 1 d . . .
H53 H 0.6680 0.3610 0.0535 0.124 Uiso 1 1 calc R . .
C54 C 0.7531(10) 0.3081(5) 0.0291(4) 0.107(4) Uani 1 1 d . . .
H54 H 0.7567 0.3278 0.0022 0.128 Uiso 1 1 calc R . .
C55 C 0.8030(9) 0.2613(5) 0.0366(4) 0.106(4) Uani 1 1 d . . .
H55 H 0.8437 0.2497 0.0165 0.127 Uiso 1 1 calc R . .
C56 C 0.7915(8) 0.2316(4) 0.0746(3) 0.084(3) Uani 1 1 d . . .
C57 C 0.8638(7) 0.0870(4) 0.1512(3) 0.074(2) Uani 1 1 d . . .
H57 H 0.8993 0.0908 0.1272 0.089 Uiso 1 1 calc R . .
C58 C 0.8785(6) 0.0403(3) 0.1780(3) 0.066(2) Uani 1 1 d . . .
C59 C 0.8603(5) -0.0211(3) 0.2261(3) 0.0591(18) Uani 1 1 d . . .
C60 C 0.8334(6) -0.0534(3) 0.2577(2) 0.0616(19) Uani 1 1 d . . .
H60 H 0.7818 -0.0434 0.2729 0.074 Uiso 1 1 calc R . .
C61 C 0.8817(7) -0.1008(3) 0.2675(3) 0.073(2) Uani 1 1 d . . .
H61 H 0.8616 -0.1234 0.2889 0.088 Uiso 1 1 calc R . .
C62 C 0.9583(8) -0.1156(4) 0.2467(4) 0.091(3) Uani 1 1 d . . .
H62 H 0.9906 -0.1481 0.2542 0.110 Uiso 1 1 calc R . .
C63 C 0.9884(9) -0.0846(4) 0.2157(4) 0.105(3) Uani 1 1 d . . .
H63 H 1.0429 -0.0945 0.2022 0.126 Uiso 1 1 calc R . .
C64 C 0.9358(8) -0.0368(4) 0.2039(3) 0.081(2) Uani 1 1 d . . .
C65 C 0.7477(5) 0.2676(3) 0.2574(3) 0.0604(19) Uani 1 1 d . . .
C66 C 0.6456(6) 0.2887(3) 0.2281(3) 0.064(2) Uani 1 1 d . . .
C67 C 0.4953(6) 0.2900(3) 0.1747(3) 0.067(2) Uani 1 1 d . . .
C68 C 0.4043(6) 0.2783(4) 0.1375(3) 0.085(3) Uani 1 1 d . . .
H68 H 0.3955 0.2468 0.1205 0.102 Uiso 1 1 calc R . .
C69 C 0.3272(8) 0.3168(6) 0.1274(4) 0.116(4) Uani 1 1 d . . .
H69 H 0.2654 0.3119 0.1015 0.139 Uiso 1 1 calc R . .
C70 C 0.3384(8) 0.3627(5) 0.1544(5) 0.102(4) Uani 1 1 d . . .
H70 H 0.2829 0.3870 0.1469 0.122 Uiso 1 1 calc R . .
C71 C 0.4264(7) 0.3728(4) 0.1907(4) 0.093(3) Uani 1 1 d . . .
H71 H 0.4341 0.4037 0.2086 0.112 Uiso 1 1 calc R . .
C72 C 0.5035(7) 0.3361(4) 0.1999(3) 0.079(3) Uani 1 1 d . . .
C73 C 0.8153(7) 0.2967(4) 0.2920(3) 0.075(2) Uani 1 1 d . . .
H73 H 0.7933 0.3303 0.2972 0.090 Uiso 1 1 calc R . .
C74 C 0.9159(6) 0.2805(3) 0.3207(3) 0.0626(19) Uani 1 1 d . . .
C75 C 1.0614(6) 0.2370(3) 0.3480(2) 0.0603(18) Uani 1 1 d . . .
C76 C 1.1447(6) 0.2015(4) 0.3580(3) 0.072(2) Uani 1 1 d . . .
H76 H 1.1370 0.1686 0.3435 0.086 Uiso 1 1 calc R . .
C77 C 1.2370(7) 0.2170(5) 0.3895(4) 0.093(3) Uani 1 1 d . . .
H77 H 1.2959 0.1948 0.3952 0.111 Uiso 1 1 calc R . .
C78 C 1.2492(9) 0.2630(5) 0.4136(4) 0.108(4) Uani 1 1 d . . .
H78 H 1.3140 0.2700 0.4370 0.129 Uiso 1 1 calc R . .
C79 C 1.1697(8) 0.2996(4) 0.4047(4) 0.096(3) Uani 1 1 d . . .
H79 H 1.1779 0.3318 0.4205 0.115 Uiso 1 1 calc R . .
C80 C 1.0757(7) 0.2846(4) 0.3704(3) 0.078(2) Uani 1 1 d . . .
C81 C 0.4781(6) 0.1356(3) 0.2065(3) 0.070(2) Uani 1 1 d . . .
C82 C 0.4591(6) 0.1366(4) 0.1538(3) 0.077(2) Uani 1 1 d . . .
C83 C 0.4892(7) 0.1494(4) 0.0836(3) 0.090(3) Uani 1 1 d . . .
C84 C 0.5303(8) 0.1642(4) 0.0466(3) 0.092(3) Uani 1 1 d . . .
H84 H 0.5925 0.1842 0.0524 0.111 Uiso 1 1 calc R . .
C85 C 0.4740(9) 0.1477(5) -0.0001(3) 0.109(4) Uani 1 1 d . . .
H85 H 0.5008 0.1550 -0.0264 0.131 Uiso 1 1 calc R . .
C86 C 0.3793(11) 0.1207(6) -0.0079(5) 0.134(5) Uani 1 1 d . . .
H86 H 0.3413 0.1118 -0.0398 0.161 Uiso 1 1 calc R . .
C87 C 0.3386(10) 0.1064(6) 0.0301(5) 0.121(4) Uani 1 1 d . . .
H87 H 0.2762 0.0866 0.0247 0.145 Uiso 1 1 calc R . .
C88 C 0.3938(8) 0.1225(5) 0.0754(4) 0.104(4) Uani 1 1 d . . .
C89 C 0.4097(6) 0.1157(4) 0.2263(3) 0.084(3) Uani 1 1 d . . .
H89 H 0.3475 0.1015 0.2054 0.101 Uiso 1 1 calc R . .
C90 C 0.4208(7) 0.1136(4) 0.2770(3) 0.078(2) Uani 1 1 d . . .
C91 C 0.4803(6) 0.1260(4) 0.3540(3) 0.073(2) Uani 1 1 d . . .
C92 C 0.5363(6) 0.1414(4) 0.4004(3) 0.073(2) Uani 1 1 d . . .
H92 H 0.5999 0.1603 0.4060 0.088 Uiso 1 1 calc R . .
C93 C 0.4971(7) 0.1286(4) 0.4368(4) 0.090(3) Uani 1 1 d . . .
H93 H 0.5341 0.1380 0.4687 0.108 Uiso 1 1 calc R . .
C94 C 0.4026(10) 0.1017(5) 0.4282(5) 0.114(4) Uani 1 1 d . . .
H94 H 0.3770 0.0939 0.4548 0.137 Uiso 1 1 calc R . .
C95 C 0.3434(8) 0.0854(5) 0.3823(5) 0.104(3) Uani 1 1 d . . .
H95 H 0.2796 0.0668 0.3766 0.125 Uiso 1 1 calc R . .
C96 C 0.3870(8) 0.0993(4) 0.3465(4) 0.089(3) Uani 1 1 d . . .
O7 O 0.6018(4) 0.4568(3) 0.1737(3) 0.095(2) Uani 1 1 d . . .
O8 O 0.7681(4) 0.4741(4) 0.2042(3) 0.120(3) Uani 1 1 d . . .
O9 O 0.6941(7) 0.4621(5) 0.1262(3) 0.155(4) Uani 1 1 d . . .
N25 N 0.6867(7) 0.4628(4) 0.1670(3) 0.100(3) Uani 1 1 d . . .
O10 O 0.7086(6) 0.4238(3) 0.2874(3) 0.119(3) Uani 1 1 d . . .
H10A H 0.6897 0.4350 0.2630 0.178 Uiso 1 1 d R . .
O11A O 0.9738(9) 0.3093(3) 0.4694(3) 0.099(4) Uani 0.683(16) 1 d P A 1
H11A H 0.9703 0.3222 0.4940 0.099 Uiso 0.683(16) 1 d PR A 1
O11B O 1.082(3) 0.3118(14) 0.5186(12) 0.168(15) Uani 0.317(16) 1 d PU A 2
H11B H 1.1365 0.2972 0.5333 0.168 Uiso 0.317(16) 1 d PR A 2
O12 O 0.7569(9) 0.3616(4) 0.4496(4) 0.230(7) Uani 1 1 d . . .
H12A H 0.8012 0.3377 0.4626 0.345 Uiso 1 1 d R . .
H12B H 0.7647 0.3804 0.4331 0.345 Uiso 1 1 d R . .
O13 O 0.8693(15) 0.4004(6) 0.3749(6) 0.259(8) Uani 1 1 d . . .
H13A H 0.8547 0.4338 0.3805 0.389 Uiso 1 1 d R . .
H13B H 0.8387 0.3969 0.3439 0.389 Uiso 1 1 d R . .
O14A O 0.1896(14) 0.0667(8) 0.1435(7) 0.117(7) Uani 0.408(15) 1 d PU . .
H14A H 0.1576 0.0789 0.1184 0.117 Uiso 0.408(15) 1 d PR . .
O14B O 0.9726(15) 0.1313(9) 0.0525(7) 0.114(8) Uani 0.373(16) 1 d PU . .
H14B H 1.0156 0.1137 0.0718 0.114 Uiso 0.373(16) 1 d PR . .
O14C O 0.0658(14) 0.0137(9) 0.1089(6) 0.052(7) Uani 0.219(14) 1 d PU . .
H14C H 0.0422 0.0424 0.1038 0.052 Uiso 0.219(14) 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
_geom_angle_publ_flag
N5 Ni1 N1 97.6(2) . . y
N5 Ni1 N9 97.0(2) . . y
N1 Ni1 N9 103.9(2) . . y
N5 Ni1 O1 94.9(2) . . y
N1 Ni1 O1 78.5(2) . . y
N9 Ni1 O1 167.4(2) . . y
N5 Ni1 O2 79.3(2) . . y
N1 Ni1 O2 163.3(2) . . y
N9 Ni1 O2 92.8(2) . . y
O1 Ni1 O2 85.4(2) . . y
N5 Ni1 O3 168.0(2) . . y
N1 Ni1 O3 94.4(2) . . y
N9 Ni1 O3 78.9(2) . . y
O1 Ni1 O3 88.6(2) . . y
O2 Ni1 O3 89.6(2) . . y
N13 Ni2 N17 101.0(3) . . y
N13 Ni2 N21 96.1(3) . . y
N17 Ni2 N21 101.7(3) . . y
N13 Ni2 O6 167.4(3) . . y
N17 Ni2 O6 91.5(2) . . y
N21 Ni2 O6 79.6(2) . . y
N13 Ni2 O4 78.7(3) . . y
N17 Ni2 O4 165.6(2) . . y
N21 Ni2 O4 92.6(3) . . y
O6 Ni2 O4 89.6(2) . . y
N13 Ni2 O5 95.6(2) . . y
N17 Ni2 O5 79.6(2) . . y
N21 Ni2 O5 167.7(2) . . y
O6 Ni2 O5 88.2(2) . . y
O4 Ni2 O5 86.1(2) . . y
N3 Ni3 O1 94.3(2) . . y
N3 Ni3 O4 113.6(2) . . y
O1 Ni3 O4 136.0(2) . . y
N3 Ni3 N15 98.9(2) . . y
O1 Ni3 N15 117.6(2) . . y
O4 Ni3 N15 91.9(2) . . y
N7 Ni4 N19 100.0(3) . . y
N7 Ni4 O2 92.5(2) . . y
N19 Ni4 O2 115.5(2) . . y
N7 Ni4 O5 121.3(2) . . y
N19 Ni4 O5 93.7(2) . . y
O2 Ni4 O5 131.2(2) . . y
O3 Ni5 N23 115.2(2) . . y
O3 Ni5 O6 130.8(2) . . y
N23 Ni5 O6 93.0(2) . . y
O3 Ni5 N11 94.3(2) . . y
N23 Ni5 N11 97.5(3) . . y
O6 Ni5 N11 122.4(3) . . y
C1 O1 Ni3 124.5(4) . . ?
C1 O1 Ni1 114.8(4) . . ?
Ni3 O1 Ni1 120.1(2) . . y
C17 O2 Ni4 125.0(4) . . ?
C17 O2 Ni1 113.6(4) . . ?
Ni4 O2 Ni1 119.5(2) . . y
C33 O3 Ni5 125.1(4) . . ?
C33 O3 Ni1 113.3(4) . . ?
Ni5 O3 Ni1 120.5(2) . . y
C49 O4 Ni3 125.7(5) . . ?
C49 O4 Ni2 115.6(5) . . ?
Ni3 O4 Ni2 116.9(2) . . y
C65 O5 Ni4 125.7(4) . . ?
C65 O5 Ni2 113.6(4) . . ?
Ni4 O5 Ni2 119.2(3) . . y
C81 O6 Ni5 124.4(5) . . ?
C81 O6 Ni2 115.3(5) . . ?
Ni5 O6 Ni2 117.6(2) . . y
C2 N1 C3 105.1(5) . . ?
C2 N1 Ni1 114.9(4) . . ?
C3 N1 Ni1 139.8(4) . . ?
C2 N2 C8 107.1(6) . . ?
C2 N2 H2 126.5 . . ?
C8 N2 H2 126.5 . . ?
C10 N3 C11 104.8(6) . . ?
C10 N3 Ni3 124.6(5) . . ?
C11 N3 Ni3 130.5(5) . . ?
C10 N4 C16 109.2(7) . . ?
C10 N4 H4 125.4 . . ?
C16 N4 H4 125.4 . . ?
C18 N5 C19 107.2(6) . . ?
C18 N5 Ni1 113.2(5) . . ?
C19 N5 Ni1 139.5(4) . . ?
C18 N6 C24 108.4(6) . . ?
C18 N6 H6 125.8 . . ?
C24 N6 H6 125.8 . . ?
C26 N7 C27 106.7(7) . . ?
C26 N7 Ni4 125.9(5) . . ?
C27 N7 Ni4 127.4(6) . . ?
C26 N8 C32 107.8(9) . . ?
C26 N8 H8 126.1 . . ?
C32 N8 H8 126.1 . . ?
C34 N9 C35 104.9(6) . . ?
C34 N9 Ni1 113.0(4) . . ?
C35 N9 Ni1 141.5(5) . . ?
C34 N10 C40 106.4(6) . . ?
C34 N10 H10 126.8 . . ?
C40 N10 H10 126.8 . . ?
C42 N11 C43 106.0(7) . . ?
C42 N11 Ni5 124.2(5) . . ?
C43 N11 Ni5 129.1(6) . . ?
C42 N12 C48 107.2(8) . . ?
C42 N12 H12 126.4 . . ?
C48 N12 H12 126.4 . . ?
C50 N13 C51 104.8(7) . . ?
C50 N13 Ni2 114.0(5) . . ?
C51 N13 Ni2 139.5(7) . . ?
C50 N14 C56 107.0(8) . . ?
C50 N14 H14 126.5 . . ?
C56 N14 H14 126.5 . . ?
C58 N15 C59 106.8(6) . . ?
C58 N15 Ni3 126.0(6) . . ?
C59 N15 Ni3 127.2(5) . . ?
C58 N16 C64 109.3(7) . . ?
C58 N16 H16 125.4 . . ?
C64 N16 H16 125.4 . . ?
C66 N17 C67 106.1(7) . . ?
C66 N17 Ni2 112.5(5) . . ?
C67 N17 Ni2 141.5(6) . . ?
C66 N18 C72 106.9(7) . . ?
C66 N18 H18 126.6 . . ?
C72 N18 H18 126.6 . . ?
C74 N19 C75 104.6(6) . . ?
C74 N19 Ni4 124.9(5) . . ?
C75 N19 Ni4 130.4(6) . . ?
C74 N20 C80 108.3(7) . . ?
C74 N20 H20 125.8 . . ?
C80 N20 H20 125.8 . . ?
C82 N21 C83 107.0(7) . . ?
C82 N21 Ni2 111.4(5) . . ?
C83 N21 Ni2 141.6(6) . . ?
C88 N22 C82 108.5(8) . . ?
C88 N22 H22 125.7 . . ?
C82 N22 H22 125.7 . . ?
C90 N23 C91 104.8(7) . . ?
C90 N23 Ni5 125.4(6) . . ?
C91 N23 Ni5 129.6(6) . . ?
C90 N24 C96 106.9(8) . . ?
C90 N24 H24 126.6 . . ?
C96 N24 H24 126.6 . . ?
O1 C1 C9 126.8(6) . . ?
O1 C1 C2 112.4(5) . . ?
C9 C1 C2 120.8(6) . . ?
N1 C2 N2 113.9(5) . . ?
N1 C2 C1 119.0(5) . . ?
N2 C2 C1 127.0(6) . . ?
C4 C3 N1 131.4(6) . . ?
C4 C3 C8 121.2(6) . . ?
N1 C3 C8 107.4(5) . . ?
C3 C4 C5 115.9(7) . . ?
C3 C4 H4A 122.1 . . ?
C5 C4 H4A 122.1 . . ?
C6 C5 C4 123.0(7) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C7 122.2(7) . . ?
C5 C6 H6A 118.9 . . ?
C7 C6 H6A 118.9 . . ?
C6 C7 C8 117.0(7) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 H7 121.5 . . ?
N2 C8 C7 132.7(6) . . ?
N2 C8 C3 106.5(6) . . ?
C7 C8 C3 120.7(6) . . ?
C1 C9 C10 124.5(7) . . ?
C1 C9 H9 117.8 . . ?
C10 C9 H9 117.8 . . ?
N4 C10 N3 111.3(6) . . ?
N4 C10 C9 123.3(7) . . ?
N3 C10 C9 125.2(6) . . ?
C12 C11 N3 129.0(7) . . ?
C12 C11 C16 121.7(7) . . ?
N3 C11 C16 109.1(7) . . ?
C11 C12 C13 115.7(9) . . ?
C11 C12 H12C 122.2 . . ?
C13 C12 H12C 122.2 . . ?
C14 C13 C12 122.0(10) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 123.3(9) . . ?
C13 C14 H14D 118.3 . . ?
C15 C14 H14D 118.3 . . ?
C14 C15 C16 115.9(9) . . ?
C14 C15 H15 122.0 . . ?
C16 C15 H15 122.0 . . ?
N4 C16 C15 133.3(9) . . ?
N4 C16 C11 105.6(7) . . ?
C15 C16 C11 121.1(9) . . ?
O2 C17 C25 126.2(7) . . ?
O2 C17 C18 112.7(6) . . ?
C25 C17 C18 120.7(7) . . ?
N5 C18 N6 111.2(6) . . ?
N5 C18 C17 120.6(6) . . ?
N6 C18 C17 128.2(6) . . ?
C20 C19 N5 132.8(6) . . ?
C20 C19 C24 118.8(7) . . ?
N5 C19 C24 108.4(6) . . ?
C21 C20 C19 118.2(7) . . ?
C21 C20 H20A 120.9 . . ?
C19 C20 H20A 120.9 . . ?
C22 C21 C20 121.9(8) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 122.7(8) . . ?
C23 C22 H22A 118.7 . . ?
C21 C22 H22A 118.7 . . ?
C22 C23 C24 116.5(7) . . ?
C22 C23 H23 121.8 . . ?
C24 C23 H23 121.8 . . ?
N6 C24 C23 133.4(7) . . ?
N6 C24 C19 104.8(6) . . ?
C23 C24 C19 121.9(7) . . ?
C17 C25 C26 123.7(8) . . ?
C17 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
N8 C26 N7 110.2(8) . . ?
N8 C26 C25 124.5(9) . . ?
N7 C26 C25 125.3(7) . . ?
N7 C27 C28 130.3(9) . . ?
N7 C27 C32 107.7(9) . . ?
C28 C27 C32 122.0(9) . . ?
C27 C28 C29 115.4(11) . . ?
C27 C28 H28 122.3 . . ?
C29 C28 H28 122.3 . . ?
C30 C29 C28 121.7(12) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C31 C30 C29 123.5(12) . . ?
C31 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C30 C31 C32 116.1(14) . . ?
C30 C31 H31 121.9 . . ?
C32 C31 H31 121.9 . . ?
N8 C32 C31 131.4(13) . . ?
N8 C32 C27 107.3(8) . . ?
C31 C32 C27 121.2(12) . . ?
O3 C33 C41 125.9(6) . . ?
O3 C33 C34 112.7(6) . . ?
C41 C33 C34 121.4(6) . . ?
N9 C34 N10 112.2(6) . . ?
N9 C34 C33 120.8(6) . . ?
N10 C34 C33 127.0(7) . . ?
C40 C35 N9 109.5(6) . . ?
C40 C35 C36 120.9(6) . . ?
N9 C35 C36 129.6(6) . . ?
C35 C36 C37 115.9(7) . . ?
C35 C36 H36 122.0 . . ?
C37 C36 H36 122.0 . . ?
C38 C37 C36 123.2(8) . . ?
C38 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
C37 C38 C39 122.7(7) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C38 C39 C40 113.7(8) . . ?
C38 C39 H39 123.1 . . ?
C40 C39 H39 123.1 . . ?
N10 C40 C35 107.0(6) . . ?
N10 C40 C39 129.5(7) . . ?
C35 C40 C39 123.5(7) . . ?
C33 C41 C42 125.7(7) . . ?
C33 C41 H41 117.2 . . ?
C42 C41 H41 117.2 . . ?
N11 C42 N12 111.5(7) . . ?
N11 C42 C41 124.7(7) . . ?
N12 C42 C41 123.8(8) . . ?
N11 C43 C48 107.9(7) . . ?
N11 C43 C44 130.6(9) . . ?
C48 C43 C44 121.4(8) . . ?
C43 C44 C45 115.1(11) . . ?
C43 C44 H44 122.4 . . ?
C45 C44 H44 122.4 . . ?
C46 C45 C44 122.5(11) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C47 C46 C45 122.4(10) . . ?
C47 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C46 C47 C48 116.2(11) . . ?
C46 C47 H47 121.9 . . ?
C48 C47 H47 121.9 . . ?
N12 C48 C43 107.3(8) . . ?
N12 C48 C47 130.4(10) . . ?
C43 C48 C47 122.2(9) . . ?
O4 C49 C57 126.8(8) . . ?
O4 C49 C50 111.5(8) . . ?
C57 C49 C50 121.7(8) . . ?
N13 C50 N14 113.0(8) . . ?
N13 C50 C49 118.9(7) . . ?
N14 C50 C49 128.1(9) . . ?
C56 C51 N13 108.6(9) . . ?
C56 C51 C52 123.1(8) . . ?
N13 C51 C52 128.3(9) . . ?
C51 C52 C53 116.1(11) . . ?
C51 C52 H52 122.0 . . ?
C53 C52 H52 122.0 . . ?
C54 C53 C52 119.4(11) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C55 C54 C53 123.2(10) . . ?
C55 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
C54 C55 C56 117.6(12) . . ?
C54 C55 H55 121.2 . . ?
C56 C55 H55 121.2 . . ?
N14 C56 C51 106.7(7) . . ?
N14 C56 C55 132.8(11) . . ?
C51 C56 C55 120.5(11) . . ?
C49 C57 C58 124.1(8) . . ?
C49 C57 H57 118.0 . . ?
C58 C57 H57 118.0 . . ?
N15 C58 N16 110.8(8) . . ?
N15 C58 C57 124.5(8) . . ?
N16 C58 C57 124.7(7) . . ?
C60 C59 N15 133.0(7) . . ?
C60 C59 C64 119.1(8) . . ?
N15 C59 C64 107.9(7) . . ?
C59 C60 C61 119.7(8) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 121.1(9) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C63 C62 C61 121.3(9) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 117.8(9) . . ?
C62 C63 H63 121.1 . . ?
C64 C63 H63 121.1 . . ?
N16 C64 C59 105.2(8) . . ?
N16 C64 C63 133.8(9) . . ?
C59 C64 C63 120.9(9) . . ?
O5 C65 C73 126.0(7) . . ?
O5 C65 C66 113.1(7) . . ?
C73 C65 C66 120.9(8) . . ?
N17 C66 N18 112.5(7) . . ?
N17 C66 C65 120.3(7) . . ?
N18 C66 C65 127.2(7) . . ?
N17 C67 C72 109.8(7) . . ?
N17 C67 C68 129.4(9) . . ?
C72 C67 C68 120.8(8) . . ?
C69 C68 C67 114.9(11) . . ?
C69 C68 H68 122.6 . . ?
C67 C68 H68 122.6 . . ?
C68 C69 C70 122.3(10) . . ?
C68 C69 H69 118.8 . . ?
C70 C69 H69 118.8 . . ?
C71 C70 C69 121.8(10) . . ?
C71 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C70 C71 C72 116.3(11) . . ?
C70 C71 H71 121.9 . . ?
C72 C71 H71 121.9 . . ?
C71 C72 C67 123.9(9) . . ?
C71 C72 N18 131.4(10) . . ?
C67 C72 N18 104.7(7) . . ?
C65 C73 C74 125.0(8) . . ?
C65 C73 H73 117.5 . . ?
C74 C73 H73 117.5 . . ?
N20 C74 N19 111.7(7) . . ?
N20 C74 C73 123.7(8) . . ?
N19 C74 C73 124.6(7) . . ?
C80 C75 N19 109.3(7) . . ?
C80 C75 C76 119.8(7) . . ?
N19 C75 C76 130.9(7) . . ?
C77 C76 C75 116.4(9) . . ?
C77 C76 H76 121.8 . . ?
C75 C76 H76 121.8 . . ?
C76 C77 C78 123.6(10) . . ?
C76 C77 H77 118.2 . . ?
C78 C77 H77 118.2 . . ?
C77 C78 C79 122.1(10) . . ?
C77 C78 H78 119.0 . . ?
C79 C78 H78 119.0 . . ?
C78 C79 C80 114.3(10) . . ?
C78 C79 H79 122.8 . . ?
C80 C79 H79 122.8 . . ?
N20 C80 C75 106.0(7) . . ?
N20 C80 C79 130.4(9) . . ?
C75 C80 C79 123.6(9) . . ?
C89 C81 O6 127.2(8) . . ?
C89 C81 C82 121.7(8) . . ?
O6 C81 C82 111.1(7) . . ?
N21 C82 N22 110.3(8) . . ?
N21 C82 C81 121.6(7) . . ?
N22 C82 C81 128.1(8) . . ?
C84 C83 C88 122.8(9) . . ?
C84 C83 N21 130.0(9) . . ?
C88 C83 N21 107.2(9) . . ?
C83 C84 C85 116.0(10) . . ?
C83 C84 H84 122.0 . . ?
C85 C84 H84 122.0 . . ?
C86 C85 C84 120.7(11) . . ?
C86 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
C85 C86 C87 122.2(10) . . ?
C85 C86 H86 118.9 . . ?
C87 C86 H86 118.9 . . ?
C88 C87 C86 116.7(12) . . ?
C88 C87 H87 121.7 . . ?
C86 C87 H87 121.7 . . ?
N22 C88 C87 131.7(11) . . ?
N22 C88 C83 106.9(8) . . ?
C87 C88 C83 121.4(12) . . ?
C81 C89 C90 125.6(8) . . ?
C81 C89 H89 117.2 . . ?
C90 C89 H89 117.2 . . ?
N24 C90 N23 113.0(8) . . ?
N24 C90 C89 123.7(8) . . ?
N23 C90 C89 123.2(8) . . ?
C96 C91 N23 110.2(8) . . ?
C96 C91 C92 120.2(9) . . ?
N23 C91 C92 129.6(8) . . ?
C93 C92 C91 117.8(9) . . ?
C93 C92 H92 121.1 . . ?
C91 C92 H92 121.1 . . ?
C92 C93 C94 120.8(11) . . ?
C92 C93 H93 119.6 . . ?
C94 C93 H93 119.6 . . ?
C93 C94 C95 123.5(10) . . ?
C93 C94 H94 118.2 . . ?
C95 C94 H94 118.2 . . ?
C96 C95 C94 113.3(10) . . ?
C96 C95 H95 123.3 . . ?
C94 C95 H95 123.3 . . ?
C95 C96 C91 124.3(11) . . ?
C95 C96 N24 130.6(10) . . ?
C91 C96 N24 105.1(8) . . ?
O7 N25 O9 119.5(9) . . ?
O7 N25 O8 118.6(9) . . ?
O9 N25 O8 121.6(9) . . ?
H11A O11B H11B 162.3 . . ?
H12A O12 H12B 125.3 . . ?
H13A O13 H13B 102.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N5 2.034(6) . y
Ni1 N1 2.035(5) . y
Ni1 N9 2.044(5) . y
Ni1 O1 2.123(4) . y
Ni1 O2 2.128(5) . y
Ni1 O3 2.146(5) . y
Ni2 N13 2.035(6) . y
Ni2 N17 2.045(7) . y
Ni2 N21 2.050(7) . y
Ni2 O6 2.108(5) . y
Ni2 O4 2.122(5) . y
Ni2 O5 2.133(5) . y
Ni3 N3 1.935(6) . y
Ni3 O1 1.946(4) . y
Ni3 O4 1.946(5) . y
Ni3 N15 1.955(6) . y
Ni4 N7 1.934(7) . y
Ni4 N19 1.938(7) . y
Ni4 O2 1.952(5) . y
Ni4 O5 1.961(5) . y
Ni5 O3 1.945(4) . y
Ni5 N23 1.946(6) . y
Ni5 O6 1.947(5) . y
Ni5 N11 1.959(7) . y
O1 C1 1.328(8) . ?
O2 C17 1.343(8) . ?
O3 C33 1.351(8) . ?
O4 C49 1.325(10) . ?
O5 C65 1.318(9) . ?
O6 C81 1.333(9) . ?
N1 C2 1.307(8) . ?
N1 C3 1.395(8) . ?
N2 C2 1.345(8) . ?
N2 C8 1.346(8) . ?
N2 H2 0.8800 . ?
N3 C10 1.354(9) . ?
N3 C11 1.403(9) . ?
N4 C10 1.347(9) . ?
N4 C16 1.362(10) . ?
N4 H4 0.8800 . ?
N5 C18 1.323(8) . ?
N5 C19 1.385(9) . ?
N6 C18 1.361(9) . ?
N6 C24 1.385(9) . ?
N6 H6 0.8800 . ?
N7 C26 1.366(11) . ?
N7 C27 1.385(10) . ?
N8 C26 1.358(11) . ?
N8 C32 1.373(14) . ?
N8 H8 0.8800 . ?
N9 C34 1.340(9) . ?
N9 C35 1.384(8) . ?
N10 C34 1.362(8) . ?
N10 C40 1.371(9) . ?
N10 H10 0.8800 . ?
N11 C42 1.353(10) . ?
N11 C43 1.392(10) . ?
N12 C42 1.356(10) . ?
N12 C48 1.375(11) . ?
N12 H12 0.8800 . ?
N13 C50 1.327(11) . ?
N13 C51 1.393(10) . ?
N14 C50 1.329(10) . ?
N14 C56 1.371(12) . ?
N14 H14 0.8800 . ?
N15 C58 1.326(9) . ?
N15 C59 1.396(10) . ?
N16 C58 1.330(11) . ?
N16 C64 1.379(11) . ?
N16 H16 0.8800 . ?
N17 C66 1.325(9) . ?
N17 C67 1.367(9) . ?
N18 C66 1.345(11) . ?
N18 C72 1.405(11) . ?
N18 H18 0.8800 . ?
N19 C74 1.363(10) . ?
N19 C75 1.399(9) . ?
N20 C74 1.337(10) . ?
N20 C80 1.380(11) . ?
N20 H20 0.8800 . ?
N21 C82 1.337(11) . ?
N21 C83 1.416(11) . ?
N22 C88 1.366(13) . ?
N22 C82 1.374(10) . ?
N22 H22 0.8800 . ?
N23 C90 1.345(10) . ?
N23 C91 1.400(10) . ?
N24 C90 1.341(11) . ?
N24 C96 1.425(13) . ?
N24 H24 0.8800 . ?
C1 C9 1.375(9) . ?
C1 C2 1.489(9) . ?
C3 C4 1.389(9) . ?
C3 C8 1.423(9) . ?
C4 C5 1.410(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.361(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.409(9) . ?
C7 H7 0.9500 . ?
C9 C10 1.406(10) . ?
C9 H9 0.9500 . ?
C11 C12 1.394(12) . ?
C11 C16 1.404(12) . ?
C12 C13 1.395(13) . ?
C12 H12C 0.9500 . ?
C13 C14 1.363(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(15) . ?
C14 H14D 0.9500 . ?
C15 C16 1.397(11) . ?
C15 H15 0.9500 . ?
C17 C25 1.374(11) . ?
C17 C18 1.463(10) . ?
C19 C20 1.381(10) . ?
C19 C24 1.424(10) . ?
C20 C21 1.379(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.376(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.348(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.408(11) . ?
C23 H23 0.9500 . ?
C25 C26 1.393(12) . ?
C25 H25 0.9500 . ?
C27 C28 1.391(13) . ?
C27 C32 1.403(14) . ?
C28 C29 1.399(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.36(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(16) . ?
C31 H31 0.9500 . ?
C33 C41 1.354(10) . ?
C33 C34 1.443(10) . ?
C35 C40 1.382(10) . ?
C35 C36 1.385(10) . ?
C36 C37 1.406(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.366(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.436(10) . ?
C39 H39 0.9500 . ?
C41 C42 1.429(10) . ?
C41 H41 0.9500 . ?
C43 C48 1.400(13) . ?
C43 C44 1.409(12) . ?
C44 C45 1.428(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(17) . ?
C45 H45 0.9500 . ?
C46 C47 1.359(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.434(13) . ?
C47 H47 0.9500 . ?
C49 C57 1.337(12) . ?
C49 C50 1.508(12) . ?
C51 C56 1.377(13) . ?
C51 C52 1.395(13) . ?
C52 C53 1.437(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(17) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(13) . ?
C55 H55 0.9500 . ?
C57 C58 1.431(12) . ?
C57 H57 0.9500 . ?
C59 C60 1.368(10) . ?
C59 C64 1.397(11) . ?
C60 C61 1.385(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.377(13) . ?
C61 H61 0.9500 . ?
C62 C63 1.352(15) . ?
C62 H62 0.9500 . ?
C63 C64 1.424(14) . ?
C63 H63 0.9500 . ?
C65 C73 1.372(11) . ?
C65 C66 1.486(10) . ?
C67 C72 1.399(13) . ?
C67 C68 1.406(11) . ?
C68 C69 1.404(15) . ?
C68 H68 0.9500 . ?
C69 C70 1.417(17) . ?
C69 H69 0.9500 . ?
C70 C71 1.359(15) . ?
C70 H70 0.9500 . ?
C71 C72 1.373(13) . ?
C71 H71 0.9500 . ?
C73 C74 1.422(11) . ?
C73 H73 0.9500 . ?
C75 C80 1.392(12) . ?
C75 C76 1.407(11) . ?
C76 C77 1.366(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.378(15) . ?
C77 H77 0.9500 . ?
C78 C79 1.392(15) . ?
C78 H78 0.9500 . ?
C79 C80 1.413(12) . ?
C79 H79 0.9500 . ?
C81 C89 1.312(12) . ?
C81 C82 1.479(12) . ?
C83 C84 1.390(14) . ?
C83 C88 1.408(14) . ?
C84 C85 1.418(13) . ?
C84 H84 0.9500 . ?
C85 C86 1.403(17) . ?
C85 H85 0.9500 . ?
C86 C87 1.408(19) . ?
C86 H86 0.9500 . ?
C87 C88 1.380(14) . ?
C87 H87 0.9500 . ?
C89 C90 1.440(12) . ?
C89 H89 0.9500 . ?
C91 C96 1.383(13) . ?
C91 C92 1.400(12) . ?
C92 C93 1.348(12) . ?
C92 H92 0.9500 . ?
C93 C94 1.396(16) . ?
C93 H93 0.9500 . ?
C94 C95 1.408(17) . ?
C94 H94 0.9500 . ?
C95 C96 1.374(14) . ?
C95 H95 0.9500 . ?
O7 N25 1.207(9) . ?
O8 N25 1.326(10) . ?
O9 N25 1.215(10) . ?
O10 H10A 0.7414 . ?
O11A H11A 0.8026 . ?
O11B H11B 0.8264 . ?
O12 H12A 0.8682 . ?
O12 H12B 0.7152 . ?
O13 H13A 0.9192 . ?
O13 H13B 0.8830 . ?
O14A H14A 0.7996 . ?
O14B H14B 0.8178 . ?
O14C H14C 0.8097 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O13 H13A O14C 0.92 2.32 3.08(3) 140.1 2_655 y
O13 H13B O10 0.88 2.13 2.88(2) 142.0 . y
O12 H12B O13 0.72 2.53 3.13(2) 143.5 . y
O12 H12A O11A 0.87 2.36 3.090(15) 141.5 . y
O11A H11A O14B 0.80 2.08 2.87(2) 168.5 4_566 y
O10 H10A O7 0.74 2.59 3.317(12) 168.3 . y
O10 H10A O8 0.74 2.46 3.046(11) 137.1 . y
N22 H22 O14A 0.88 2.17 3.04(2) 174.7 . y
N20 H20 O13 0.88 2.13 2.950(16) 155.5 . y
N18 H18 O10 0.88 2.08 2.939(11) 164.5 . y
N16 H16 O14C 0.88 1.96 2.835(17) 169.6 1_655 y
N14 H14 O14B 0.88 1.98 2.847(19) 167.4 . y
N12 H12 O12 0.88 2.04 2.883(13) 160.9 . y
N10 H10 O11A 0.88 1.93 2.807(10) 173.4 . y
N8 H8 O14A 0.88 2.23 2.95(2) 139.6 1_655 y
N6 H6 O8 0.88 2.00 2.874(8) 172.0 2_745 y
N4 H4 O10 0.88 2.02 2.900(9) 174.8 2_645 y
N2 H2 O7 0.88 2.00 2.871(8) 171.9 2_645 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ni3 O1 C1 3.3(5) . . . . ?
O4 Ni3 O1 C1 134.2(5) . . . . ?
N15 Ni3 O1 C1 -99.1(5) . . . . ?
N3 Ni3 O1 Ni1 173.8(3) . . . . ?
O4 Ni3 O1 Ni1 -55.3(4) . . . . ?
N15 Ni3 O1 Ni1 71.4(3) . . . . ?
N5 Ni1 O1 C1 91.0(5) . . . . ?
N1 Ni1 O1 C1 -5.8(4) . . . . ?
N9 Ni1 O1 C1 -108.2(9) . . . . ?
O2 Ni1 O1 C1 169.8(5) . . . . ?
O3 Ni1 O1 C1 -100.6(5) . . . . ?
N5 Ni1 O1 Ni3 -80.4(3) . . . . ?
N1 Ni1 O1 Ni3 -177.2(3) . . . . ?
N9 Ni1 O1 Ni3 80.4(9) . . . . ?
O2 Ni1 O1 Ni3 -1.6(3) . . . . ?
O3 Ni1 O1 Ni3 88.0(3) . . . . ?
N7 Ni4 O2 C17 12.3(5) . . . . ?
N19 Ni4 O2 C17 -90.0(5) . . . . ?
O5 Ni4 O2 C17 149.2(5) . . . . ?
N7 Ni4 O2 Ni1 175.7(3) . . . . ?
N19 Ni4 O2 Ni1 73.4(3) . . . . ?
O5 Ni4 O2 Ni1 -47.4(4) . . . . ?
N5 Ni1 O2 C17 -7.5(4) . . . . ?
N1 Ni1 O2 C17 -88.2(8) . . . . ?
N9 Ni1 O2 C17 89.1(4) . . . . ?
O1 Ni1 O2 C17 -103.3(4) . . . . ?
O3 Ni1 O2 C17 168.0(4) . . . . ?
N5 Ni1 O2 Ni4 -172.7(3) . . . . ?
N1 Ni1 O2 Ni4 106.6(7) . . . . ?
N9 Ni1 O2 Ni4 -76.1(3) . . . . ?
O1 Ni1 O2 Ni4 91.5(3) . . . . ?
O3 Ni1 O2 Ni4 2.8(3) . . . . ?
N23 Ni5 O3 C33 -100.2(5) . . . . ?
O6 Ni5 O3 C33 140.9(5) . . . . ?
N11 Ni5 O3 C33 0.2(5) . . . . ?
N23 Ni5 O3 Ni1 66.6(3) . . . . ?
O6 Ni5 O3 Ni1 -52.3(4) . . . . ?
N11 Ni5 O3 Ni1 167.0(3) . . . . ?
N5 Ni1 O3 C33 -78.3(10) . . . . ?
N1 Ni1 O3 C33 96.2(4) . . . . ?
N9 Ni1 O3 C33 -7.2(4) . . . . ?
O1 Ni1 O3 C33 174.5(4) . . . . ?
O2 Ni1 O3 C33 -100.1(4) . . . . ?
N5 Ni1 O3 Ni5 113.5(9) . . . . ?
N1 Ni1 O3 Ni5 -72.1(3) . . . . ?
N9 Ni1 O3 Ni5 -175.5(3) . . . . ?
O1 Ni1 O3 Ni5 6.2(3) . . . . ?
O2 Ni1 O3 Ni5 91.6(3) . . . . ?
N3 Ni3 O4 C49 -90.1(6) . . . . ?
O1 Ni3 O4 C49 145.2(5) . . . . ?
N15 Ni3 O4 C49 10.5(6) . . . . ?
N3 Ni3 O4 Ni2 73.9(3) . . . . ?
O1 Ni3 O4 Ni2 -50.8(4) . . . . ?
N15 Ni3 O4 Ni2 174.4(3) . . . . ?
N13 Ni2 O4 C49 -9.3(5) . . . . ?
N17 Ni2 O4 C49 -99.5(10) . . . . ?
N21 Ni2 O4 C49 86.4(5) . . . . ?
O6 Ni2 O4 C49 166.0(5) . . . . ?
O5 Ni2 O4 C49 -105.8(5) . . . . ?
N13 Ni2 O4 Ni3 -174.9(3) . . . . ?
N17 Ni2 O4 Ni3 94.9(9) . . . . ?
N21 Ni2 O4 Ni3 -79.2(3) . . . . ?
O6 Ni2 O4 Ni3 0.4(3) . . . . ?
O5 Ni2 O4 Ni3 88.6(3) . . . . ?
N7 Ni4 O5 C65 -100.8(6) . . . . ?
N19 Ni4 O5 C65 3.2(6) . . . . ?
O2 Ni4 O5 C65 132.3(6) . . . . ?
N7 Ni4 O5 Ni2 63.8(4) . . . . ?
N19 Ni4 O5 Ni2 167.8(3) . . . . ?
O2 Ni4 O5 Ni2 -63.1(4) . . . . ?
N13 Ni2 O5 C65 91.1(5) . . . . ?
N17 Ni2 O5 C65 -9.1(5) . . . . ?
N21 Ni2 O5 C65 -106.2(13) . . . . ?
O6 Ni2 O5 C65 -101.0(5) . . . . ?
O4 Ni2 O5 C65 169.3(5) . . . . ?
N13 Ni2 O5 Ni4 -75.3(3) . . . . ?
N17 Ni2 O5 Ni4 -175.5(3) . . . . ?
N21 Ni2 O5 Ni4 87.4(13) . . . . ?
O6 Ni2 O5 Ni4 92.6(3) . . . . ?
O4 Ni2 O5 Ni4 2.9(3) . . . . ?
O3 Ni5 O6 C81 139.2(6) . . . . ?
N23 Ni5 O6 C81 11.8(6) . . . . ?
N11 Ni5 O6 C81 -89.1(6) . . . . ?
O3 Ni5 O6 Ni2 -60.7(4) . . . . ?
N23 Ni5 O6 Ni2 171.9(3) . . . . ?
N11 Ni5 O6 Ni2 70.9(4) . . . . ?
N13 Ni2 O6 C81 -80.9(11) . . . . ?
N17 Ni2 O6 C81 91.8(6) . . . . ?
N21 Ni2 O6 C81 -9.8(6) . . . . ?
O4 Ni2 O6 C81 -102.5(6) . . . . ?
O5 Ni2 O6 C81 171.3(6) . . . . ?
N13 Ni2 O6 Ni5 117.2(9) . . . . ?
N17 Ni2 O6 Ni5 -70.1(3) . . . . ?
N21 Ni2 O6 Ni5 -171.7(4) . . . . ?
O4 Ni2 O6 Ni5 95.6(3) . . . . ?
O5 Ni2 O6 Ni5 9.5(3) . . . . ?
N5 Ni1 N1 C2 -88.8(5) . . . . ?
N9 Ni1 N1 C2 172.0(4) . . . . ?
O1 Ni1 N1 C2 4.7(4) . . . . ?
O2 Ni1 N1 C2 -10.7(9) . . . . ?
O3 Ni1 N1 C2 92.4(5) . . . . ?
N5 Ni1 N1 C3 86.7(7) . . . . ?
N9 Ni1 N1 C3 -12.5(7) . . . . ?
O1 Ni1 N1 C3 -179.8(7) . . . . ?
O2 Ni1 N1 C3 164.8(6) . . . . ?
O3 Ni1 N1 C3 -92.1(7) . . . . ?
O1 Ni3 N3 C10 -0.9(6) . . . . ?
O4 Ni3 N3 C10 -145.9(6) . . . . ?
N15 Ni3 N3 C10 118.0(6) . . . . ?
O1 Ni3 N3 C11 -176.7(7) . . . . ?
O4 Ni3 N3 C11 38.3(8) . . . . ?
N15 Ni3 N3 C11 -57.8(8) . . . . ?
N1 Ni1 N5 C18 169.0(4) . . . . ?
N9 Ni1 N5 C18 -85.9(4) . . . . ?
O1 Ni1 N5 C18 90.0(4) . . . . ?
O2 Ni1 N5 C18 5.7(4) . . . . ?
O3 Ni1 N5 C18 -16.6(11) . . . . ?
N1 Ni1 N5 C19 -14.1(6) . . . . ?
N9 Ni1 N5 C19 91.0(6) . . . . ?
O1 Ni1 N5 C19 -93.1(6) . . . . ?
O2 Ni1 N5 C19 -177.5(6) . . . . ?
O3 Ni1 N5 C19 160.3(8) . . . . ?
N19 Ni4 N7 C26 111.8(7) . . . . ?
O2 Ni4 N7 C26 -4.6(6) . . . . ?
O5 Ni4 N7 C26 -147.6(6) . . . . ?
N19 Ni4 N7 C27 -67.1(6) . . . . ?
O2 Ni4 N7 C27 176.5(6) . . . . ?
O5 Ni4 N7 C27 33.4(7) . . . . ?
N5 Ni1 N9 C34 168.8(4) . . . . ?
N1 Ni1 N9 C34 -91.6(4) . . . . ?
O1 Ni1 N9 C34 8.0(11) . . . . ?
O2 Ni1 N9 C34 89.2(4) . . . . ?
O3 Ni1 N9 C34 0.2(4) . . . . ?
N5 Ni1 N9 C35 -0.1(7) . . . . ?
N1 Ni1 N9 C35 99.5(7) . . . . ?
O1 Ni1 N9 C35 -160.9(7) . . . . ?
O2 Ni1 N9 C35 -79.7(7) . . . . ?
O3 Ni1 N9 C35 -168.7(7) . . . . ?
O3 Ni5 N11 C42 -1.7(6) . . . . ?
N23 Ni5 N11 C42 114.4(6) . . . . ?
O6 Ni5 N11 C42 -147.2(6) . . . . ?
O3 Ni5 N11 C43 -171.0(6) . . . . ?
N23 Ni5 N11 C43 -54.9(7) . . . . ?
O6 Ni5 N11 C43 43.5(7) . . . . ?
N17 Ni2 N13 C50 175.9(5) . . . . ?
N21 Ni2 N13 C50 -80.9(6) . . . . ?
O6 Ni2 N13 C50 -11.5(13) . . . . ?
O4 Ni2 N13 C50 10.5(5) . . . . ?
O5 Ni2 N13 C50 95.4(5) . . . . ?
N17 Ni2 N13 C51 -22.3(8) . . . . ?
N21 Ni2 N13 C51 80.9(8) . . . . ?
O6 Ni2 N13 C51 150.3(9) . . . . ?
O4 Ni2 N13 C51 172.3(8) . . . . ?
O5 Ni2 N13 C51 -102.7(8) . . . . ?
N3 Ni3 N15 C58 108.9(6) . . . . ?
O1 Ni3 N15 C58 -151.4(5) . . . . ?
O4 Ni3 N15 C58 -5.3(6) . . . . ?
N3 Ni3 N15 C59 -69.0(6) . . . . ?
O1 Ni3 N15 C59 30.6(6) . . . . ?
O4 Ni3 N15 C59 176.7(5) . . . . ?
N13 Ni2 N17 C66 -88.0(5) . . . . ?
N21 Ni2 N17 C66 173.3(5) . . . . ?
O6 Ni2 N17 C66 93.6(5) . . . . ?
O4 Ni2 N17 C66 -0.7(12) . . . . ?
O5 Ni2 N17 C66 5.7(5) . . . . ?
N13 Ni2 N17 C67 93.2(8) . . . . ?
N21 Ni2 N17 C67 -5.5(9) . . . . ?
O6 Ni2 N17 C67 -85.1(8) . . . . ?
O5 Ni2 N17 C67 -173.0(9) . . . . ?
N7 Ni4 N19 C74 123.7(6) . . . . ?
O2 Ni4 N19 C74 -138.7(6) . . . . ?
O5 Ni4 N19 C74 1.0(6) . . . . ?
N7 Ni4 N19 C75 -52.2(7) . . . . ?
O2 Ni4 N19 C75 45.4(7) . . . . ?
O5 Ni4 N19 C75 -174.9(6) . . . . ?
N13 Ni2 N21 C82 175.3(7) . . . . ?
N17 Ni2 N21 C82 -82.1(7) . . . . ?
O6 Ni2 N21 C82 7.3(6) . . . . ?
O4 Ni2 N21 C82 96.4(6) . . . . ?
O5 Ni2 N21 C82 12.6(17) . . . . ?
N13 Ni2 N21 C83 -6.5(11) . . . . ?
N17 Ni2 N21 C83 96.1(11) . . . . ?
O6 Ni2 N21 C83 -174.5(11) . . . . ?
O4 Ni2 N21 C83 -85.4(11) . . . . ?
O5 Ni2 N21 C83 -169.2(10) . . . . ?
O3 Ni5 N23 C90 -145.4(7) . . . . ?
O6 Ni5 N23 C90 -7.0(7) . . . . ?
N11 Ni5 N23 C90 116.2(7) . . . . ?
O3 Ni5 N23 C91 40.0(7) . . . . ?
O6 Ni5 N23 C91 178.4(7) . . . . ?
N11 Ni5 N23 C91 -58.4(7) . . . . ?
Ni3 O1 C1 C9 -4.2(10) . . . . ?
Ni1 O1 C1 C9 -175.1(6) . . . . ?
Ni3 O1 C1 C2 176.7(4) . . . . ?
Ni1 O1 C1 C2 5.7(7) . . . . ?
C3 N1 C2 N2 -2.0(7) . . . . ?
Ni1 N1 C2 N2 175.0(4) . . . . ?
C3 N1 C2 C1 179.8(6) . . . . ?
Ni1 N1 C2 C1 -3.2(7) . . . . ?
C8 N2 C2 N1 0.9(8) . . . . ?
C8 N2 C2 C1 178.9(6) . . . . ?
O1 C1 C2 N1 -1.9(9) . . . . ?
C9 C1 C2 N1 178.9(7) . . . . ?
O1 C1 C2 N2 -179.8(6) . . . . ?
C9 C1 C2 N2 1.0(11) . . . . ?
C2 N1 C3 C4 178.9(7) . . . . ?
Ni1 N1 C3 C4 3.1(12) . . . . ?
C2 N1 C3 C8 2.2(7) . . . . ?
Ni1 N1 C3 C8 -173.6(5) . . . . ?
N1 C3 C4 C5 179.9(7) . . . . ?
C8 C3 C4 C5 -3.8(10) . . . . ?
C3 C4 C5 C6 1.0(11) . . . . ?
C4 C5 C6 C7 0.9(13) . . . . ?
C5 C6 C7 C8 0.0(12) . . . . ?
C2 N2 C8 C7 176.2(7) . . . . ?
C2 N2 C8 C3 0.6(7) . . . . ?
C6 C7 C8 N2 -177.9(7) . . . . ?
C6 C7 C8 C3 -2.8(10) . . . . ?
C4 C3 C8 N2 -178.9(6) . . . . ?
N1 C3 C8 N2 -1.8(7) . . . . ?
C4 C3 C8 C7 4.9(10) . . . . ?
N1 C3 C8 C7 -178.0(6) . . . . ?
O1 C1 C9 C10 1.7(13) . . . . ?
C2 C1 C9 C10 -179.2(7) . . . . ?
C16 N4 C10 N3 -0.1(10) . . . . ?
C16 N4 C10 C9 -175.5(8) . . . . ?
C11 N3 C10 N4 0.4(9) . . . . ?
Ni3 N3 C10 N4 -176.3(5) . . . . ?
C11 N3 C10 C9 175.7(8) . . . . ?
Ni3 N3 C10 C9 -1.0(11) . . . . ?
C1 C9 C10 N4 175.9(8) . . . . ?
C1 C9 C10 N3 1.1(13) . . . . ?
C10 N3 C11 C12 -176.2(11) . . . . ?
Ni3 N3 C11 C12 0.2(15) . . . . ?
C10 N3 C11 C16 -0.5(10) . . . . ?
Ni3 N3 C11 C16 175.9(6) . . . . ?
N3 C11 C12 C13 -179.7(11) . . . . ?
C16 C11 C12 C13 5.0(17) . . . . ?
C11 C12 C13 C14 -5(2) . . . . ?
C12 C13 C14 C15 4(3) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C10 N4 C16 C15 179.9(13) . . . . ?
C10 N4 C16 C11 -0.2(11) . . . . ?
C14 C15 C16 N4 -178.1(13) . . . . ?
C14 C15 C16 C11 2(2) . . . . ?
C12 C11 C16 N4 176.5(10) . . . . ?
N3 C11 C16 N4 0.4(11) . . . . ?
C12 C11 C16 C15 -3.6(17) . . . . ?
N3 C11 C16 C15 -179.7(11) . . . . ?
Ni4 O2 C17 C25 -15.5(9) . . . . ?
Ni1 O2 C17 C25 -179.8(6) . . . . ?
Ni4 O2 C17 C18 171.8(4) . . . . ?
Ni1 O2 C17 C18 7.6(6) . . . . ?
C19 N5 C18 N6 -0.5(7) . . . . ?
Ni1 N5 C18 N6 177.3(4) . . . . ?
C19 N5 C18 C17 178.6(5) . . . . ?
Ni1 N5 C18 C17 -3.5(7) . . . . ?
C24 N6 C18 N5 0.3(7) . . . . ?
C24 N6 C18 C17 -178.8(6) . . . . ?
O2 C17 C18 N5 -3.0(8) . . . . ?
C25 C17 C18 N5 -176.1(6) . . . . ?
O2 C17 C18 N6 176.0(6) . . . . ?
C25 C17 C18 N6 2.9(10) . . . . ?
C18 N5 C19 C20 178.4(7) . . . . ?
Ni1 N5 C19 C20 1.4(11) . . . . ?
C18 N5 C19 C24 0.6(7) . . . . ?
Ni1 N5 C19 C24 -176.4(5) . . . . ?
N5 C19 C20 C21 -179.9(7) . . . . ?
C24 C19 C20 C21 -2.2(10) . . . . ?
C19 C20 C21 C22 1.4(11) . . . . ?
C20 C21 C22 C23 -0.4(12) . . . . ?
C21 C22 C23 C24 0.3(11) . . . . ?
C18 N6 C24 C23 179.1(7) . . . . ?
C18 N6 C24 C19 0.1(7) . . . . ?
C22 C23 C24 N6 179.9(7) . . . . ?
C22 C23 C24 C19 -1.2(10) . . . . ?
C20 C19 C24 N6 -178.6(6) . . . . ?
N5 C19 C24 N6 -0.4(7) . . . . ?
C20 C19 C24 C23 2.2(10) . . . . ?
N5 C19 C24 C23 -179.6(6) . . . . ?
O2 C17 C25 C26 7.3(13) . . . . ?
C18 C17 C25 C26 179.4(7) . . . . ?
C32 N8 C26 N7 3.1(12) . . . . ?
C32 N8 C26 C25 -179.0(10) . . . . ?
C27 N7 C26 N8 -4.0(9) . . . . ?
Ni4 N7 C26 N8 176.9(6) . . . . ?
C27 N7 C26 C25 178.1(8) . . . . ?
Ni4 N7 C26 C25 -1.1(12) . . . . ?
C17 C25 C26 N8 -176.0(8) . . . . ?
C17 C25 C26 N7 1.7(14) . . . . ?
C26 N7 C27 C28 -178.5(9) . . . . ?
Ni4 N7 C27 C28 0.6(12) . . . . ?
C26 N7 C27 C32 3.4(10) . . . . ?
Ni4 N7 C27 C32 -177.5(7) . . . . ?
N7 C27 C28 C29 -178.7(9) . . . . ?
C32 C27 C28 C29 -0.8(14) . . . . ?
C27 C28 C29 C30 0.2(17) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C30 C31 C32 0(3) . . . . ?
C26 N8 C32 C31 177.9(14) . . . . ?
C26 N8 C32 C27 -0.9(13) . . . . ?
C30 C31 C32 N8 -179.6(15) . . . . ?
C30 C31 C32 C27 -1(2) . . . . ?
N7 C27 C32 N8 -1.6(12) . . . . ?
C28 C27 C32 N8 -179.9(9) . . . . ?
N7 C27 C32 C31 179.5(12) . . . . ?
C28 C27 C32 C31 1.2(17) . . . . ?
Ni5 O3 C33 C41 -1.1(10) . . . . ?
Ni1 O3 C33 C41 -168.7(6) . . . . ?
Ni5 O3 C33 C34 179.8(4) . . . . ?
Ni1 O3 C33 C34 12.2(7) . . . . ?
C35 N9 C34 N10 -0.3(7) . . . . ?
Ni1 N9 C34 N10 -173.2(4) . . . . ?
C35 N9 C34 C33 179.6(6) . . . . ?
Ni1 N9 C34 C33 6.8(7) . . . . ?
C40 N10 C34 N9 0.9(7) . . . . ?
C40 N10 C34 C33 -179.1(6) . . . . ?
O3 C33 C34 N9 -13.1(9) . . . . ?
C41 C33 C34 N9 167.7(7) . . . . ?
O3 C33 C34 N10 166.9(6) . . . . ?
C41 C33 C34 N10 -12.3(11) . . . . ?
C34 N9 C35 C40 -0.3(7) . . . . ?
Ni1 N9 C35 C40 169.1(5) . . . . ?
C34 N9 C35 C36 178.3(7) . . . . ?
Ni1 N9 C35 C36 -12.2(12) . . . . ?
C40 C35 C36 C37 -3.5(10) . . . . ?
N9 C35 C36 C37 178.0(7) . . . . ?
C35 C36 C37 C38 1.0(12) . . . . ?
C36 C37 C38 C39 1.9(14) . . . . ?
C37 C38 C39 C40 -2.1(12) . . . . ?
C34 N10 C40 C35 -1.0(7) . . . . ?
C34 N10 C40 C39 177.6(7) . . . . ?
N9 C35 C40 N10 0.9(8) . . . . ?
C36 C35 C40 N10 -177.9(6) . . . . ?
N9 C35 C40 C39 -177.8(6) . . . . ?
C36 C35 C40 C39 3.4(11) . . . . ?
C38 C39 C40 N10 -178.9(7) . . . . ?
C38 C39 C40 C35 -0.5(11) . . . . ?
O3 C33 C41 C42 3.4(12) . . . . ?
C34 C33 C41 C42 -177.5(7) . . . . ?
C43 N11 C42 N12 -1.8(9) . . . . ?
Ni5 N11 C42 N12 -173.2(5) . . . . ?
C43 N11 C42 C41 175.6(7) . . . . ?
Ni5 N11 C42 C41 4.2(11) . . . . ?
C48 N12 C42 N11 1.4(10) . . . . ?
C48 N12 C42 C41 -176.0(8) . . . . ?
C33 C41 C42 N11 -5.2(13) . . . . ?
C33 C41 C42 N12 171.9(8) . . . . ?
C42 N11 C43 C48 1.5(9) . . . . ?
Ni5 N11 C43 C48 172.3(6) . . . . ?
C42 N11 C43 C44 -175.6(9) . . . . ?
Ni5 N11 C43 C44 -4.8(13) . . . . ?
N11 C43 C44 C45 176.1(8) . . . . ?
C48 C43 C44 C45 -0.6(13) . . . . ?
C43 C44 C45 C46 3.7(15) . . . . ?
C44 C45 C46 C47 -5.7(19) . . . . ?
C45 C46 C47 C48 4.2(18) . . . . ?
C42 N12 C48 C43 -0.4(10) . . . . ?
C42 N12 C48 C47 176.6(11) . . . . ?
N11 C43 C48 N12 -0.7(10) . . . . ?
C44 C43 C48 N12 176.7(8) . . . . ?
N11 C43 C48 C47 -178.0(9) . . . . ?
C44 C43 C48 C47 -0.6(14) . . . . ?
C46 C47 C48 N12 -177.7(11) . . . . ?
C46 C47 C48 C43 -1.1(16) . . . . ?
Ni3 O4 C49 C57 -9.9(11) . . . . ?
Ni2 O4 C49 C57 -174.0(7) . . . . ?
Ni3 O4 C49 C50 170.4(4) . . . . ?
Ni2 O4 C49 C50 6.2(7) . . . . ?
C51 N13 C50 N14 -1.3(9) . . . . ?
Ni2 N13 C50 N14 166.6(5) . . . . ?
C51 N13 C50 C49 -178.8(6) . . . . ?
Ni2 N13 C50 C49 -10.9(9) . . . . ?
C56 N14 C50 N13 0.1(10) . . . . ?
C56 N14 C50 C49 177.3(7) . . . . ?
O4 C49 C50 N13 3.0(10) . . . . ?
C57 C49 C50 N13 -176.8(8) . . . . ?
O4 C49 C50 N14 -174.1(7) . . . . ?
C57 C49 C50 N14 6.2(13) . . . . ?
C50 N13 C51 C56 2.0(8) . . . . ?
Ni2 N13 C51 C56 -160.8(7) . . . . ?
C50 N13 C51 C52 179.2(8) . . . . ?
Ni2 N13 C51 C52 16.3(13) . . . . ?
C56 C51 C52 C53 -0.4(12) . . . . ?
N13 C51 C52 C53 -177.1(7) . . . . ?
C51 C52 C53 C54 1.7(12) . . . . ?
C52 C53 C54 C55 -3.5(15) . . . . ?
C53 C54 C55 C56 3.8(15) . . . . ?
C50 N14 C56 C51 1.2(9) . . . . ?
C50 N14 C56 C55 -178.8(9) . . . . ?
N13 C51 C56 N14 -2.0(9) . . . . ?
C52 C51 C56 N14 -179.3(7) . . . . ?
N13 C51 C56 C55 178.0(7) . . . . ?
C52 C51 C56 C55 0.7(13) . . . . ?
C54 C55 C56 N14 177.7(9) . . . . ?
C54 C55 C56 C51 -2.3(13) . . . . ?
O4 C49 C57 C58 0.4(14) . . . . ?
C50 C49 C57 C58 -179.8(7) . . . . ?
C59 N15 C58 N16 -3.5(9) . . . . ?
Ni3 N15 C58 N16 178.2(5) . . . . ?
C59 N15 C58 C57 177.2(7) . . . . ?
Ni3 N15 C58 C57 -1.1(11) . . . . ?
C64 N16 C58 N15 3.5(10) . . . . ?
C64 N16 C58 C57 -177.2(8) . . . . ?
C49 C57 C58 N15 5.5(13) . . . . ?
C49 C57 C58 N16 -173.8(8) . . . . ?
C58 N15 C59 C60 -178.3(8) . . . . ?
Ni3 N15 C59 C60 0.0(11) . . . . ?
C58 N15 C59 C64 2.2(8) . . . . ?
Ni3 N15 C59 C64 -179.5(5) . . . . ?
N15 C59 C60 C61 -179.0(7) . . . . ?
C64 C59 C60 C61 0.5(11) . . . . ?
C59 C60 C61 C62 1.4(12) . . . . ?
C60 C61 C62 C63 -0.6(14) . . . . ?
C61 C62 C63 C64 -2.1(16) . . . . ?
C58 N16 C64 C59 -1.9(10) . . . . ?
C58 N16 C64 C63 -177.7(11) . . . . ?
C60 C59 C64 N16 -179.8(7) . . . . ?
N15 C59 C64 N16 -0.2(9) . . . . ?
C60 C59 C64 C63 -3.3(13) . . . . ?
N15 C59 C64 C63 176.3(9) . . . . ?
C62 C63 C64 N16 179.4(10) . . . . ?
C62 C63 C64 C59 4.1(16) . . . . ?
Ni4 O5 C65 C73 -5.9(11) . . . . ?
Ni2 O5 C65 C73 -171.2(6) . . . . ?
Ni4 O5 C65 C66 175.6(5) . . . . ?
Ni2 O5 C65 C66 10.2(8) . . . . ?
C67 N17 C66 N18 -1.2(9) . . . . ?
Ni2 N17 C66 N18 179.6(5) . . . . ?
C67 N17 C66 C65 177.0(7) . . . . ?
Ni2 N17 C66 C65 -2.2(9) . . . . ?
C72 N18 C66 N17 1.9(9) . . . . ?
C72 N18 C66 C65 -176.1(7) . . . . ?
O5 C65 C66 N17 -5.7(10) . . . . ?
C73 C65 C66 N17 175.7(7) . . . . ?
O5 C65 C66 N18 172.2(7) . . . . ?
C73 C65 C66 N18 -6.4(13) . . . . ?
C66 N17 C67 C72 -0.1(9) . . . . ?
Ni2 N17 C67 C72 178.7(6) . . . . ?
C66 N17 C67 C68 -178.6(8) . . . . ?
Ni2 N17 C67 C68 0.2(14) . . . . ?
N17 C67 C68 C69 -179.3(8) . . . . ?
C72 C67 C68 C69 2.4(12) . . . . ?
C67 C68 C69 C70 -3.2(15) . . . . ?
C68 C69 C70 C71 2.4(18) . . . . ?
C69 C70 C71 C72 -0.4(15) . . . . ?
C70 C71 C72 C67 -0.4(14) . . . . ?
C70 C71 C72 N18 179.0(9) . . . . ?
N17 C67 C72 C71 -179.3(8) . . . . ?
C68 C67 C72 C71 -0.6(13) . . . . ?
N17 C67 C72 N18 1.2(9) . . . . ?
C68 C67 C72 N18 179.8(7) . . . . ?
C66 N18 C72 C71 178.7(9) . . . . ?
C66 N18 C72 C67 -1.8(9) . . . . ?
O5 C65 C73 C74 3.8(13) . . . . ?
C66 C65 C73 C74 -177.8(7) . . . . ?
C80 N20 C74 N19 3.5(9) . . . . ?
C80 N20 C74 C73 -173.6(8) . . . . ?
C75 N19 C74 N20 -3.2(9) . . . . ?
Ni4 N19 C74 N20 -180.0(5) . . . . ?
C75 N19 C74 C73 173.8(7) . . . . ?
Ni4 N19 C74 C73 -3.0(11) . . . . ?
C65 C73 C74 N20 177.7(8) . . . . ?
C65 C73 C74 N19 1.1(13) . . . . ?
C74 N19 C75 C80 1.7(9) . . . . ?
Ni4 N19 C75 C80 178.3(6) . . . . ?
C74 N19 C75 C76 -177.4(8) . . . . ?
Ni4 N19 C75 C76 -0.8(12) . . . . ?
C80 C75 C76 C77 -0.8(12) . . . . ?
N19 C75 C76 C77 178.3(8) . . . . ?
C75 C76 C77 C78 4.5(15) . . . . ?
C76 C77 C78 C79 -5.2(18) . . . . ?
C77 C78 C79 C80 1.8(16) . . . . ?
C74 N20 C80 C75 -2.2(9) . . . . ?
C74 N20 C80 C79 179.8(10) . . . . ?
N19 C75 C80 N20 0.2(9) . . . . ?
C76 C75 C80 N20 179.4(7) . . . . ?
N19 C75 C80 C79 178.4(8) . . . . ?
C76 C75 C80 C79 -2.4(13) . . . . ?
C78 C79 C80 N20 179.5(10) . . . . ?
C78 C79 C80 C75 1.9(15) . . . . ?
Ni5 O6 C81 C89 -11.7(13) . . . . ?
Ni2 O6 C81 C89 -172.2(8) . . . . ?
Ni5 O6 C81 C82 170.1(6) . . . . ?
Ni2 O6 C81 C82 9.6(9) . . . . ?
C83 N21 C82 N22 -1.6(11) . . . . ?
Ni2 N21 C82 N22 177.2(6) . . . . ?
C83 N21 C82 C81 176.4(8) . . . . ?
Ni2 N21 C82 C81 -4.8(11) . . . . ?
C88 N22 C82 N21 2.1(12) . . . . ?
C88 N22 C82 C81 -175.8(10) . . . . ?
C89 C81 C82 N21 178.4(9) . . . . ?
O6 C81 C82 N21 -3.3(12) . . . . ?
C89 C81 C82 N22 -4.0(16) . . . . ?
O6 C81 C82 N22 174.3(9) . . . . ?
C82 N21 C83 C84 179.3(11) . . . . ?
Ni2 N21 C83 C84 1.1(19) . . . . ?
C82 N21 C83 C88 0.6(12) . . . . ?
Ni2 N21 C83 C88 -177.7(9) . . . . ?
C88 C83 C84 C85 -4.0(17) . . . . ?
N21 C83 C84 C85 177.5(11) . . . . ?
C83 C84 C85 C86 3.7(17) . . . . ?
C84 C85 C86 C87 -3(2) . . . . ?
C85 C86 C87 C88 3(2) . . . . ?
C82 N22 C88 C87 175.8(14) . . . . ?
C82 N22 C88 C83 -1.6(13) . . . . ?
C86 C87 C88 N22 179.4(14) . . . . ?
C86 C87 C88 C83 -3(2) . . . . ?
C84 C83 C88 N22 -178.2(11) . . . . ?
N21 C83 C88 N22 0.7(13) . . . . ?
C84 C83 C88 C87 4.0(19) . . . . ?
N21 C83 C88 C87 -177.1(11) . . . . ?
O6 C81 C89 C90 2.7(17) . . . . ?
C82 C81 C89 C90 -179.3(9) . . . . ?
C96 N24 C90 N23 0.7(12) . . . . ?
C96 N24 C90 C89 -177.9(9) . . . . ?
C91 N23 C90 N24 -1.6(10) . . . . ?
Ni5 N23 C90 N24 -177.3(6) . . . . ?
C91 N23 C90 C89 177.0(9) . . . . ?
Ni5 N23 C90 C89 1.3(13) . . . . ?
C81 C89 C90 N24 -178.6(10) . . . . ?
C81 C89 C90 N23 3.0(16) . . . . ?
C90 N23 C91 C96 1.9(9) . . . . ?
Ni5 N23 C91 C96 177.3(6) . . . . ?
C90 N23 C91 C92 -177.1(9) . . . . ?
Ni5 N23 C91 C92 -1.6(13) . . . . ?
C96 C91 C92 C93 0.9(13) . . . . ?
N23 C91 C92 C93 179.8(8) . . . . ?
C91 C92 C93 C94 -1.1(14) . . . . ?
C92 C93 C94 C95 1.1(17) . . . . ?
C93 C94 C95 C96 -0.8(17) . . . . ?
C94 C95 C96 C91 0.6(16) . . . . ?
C94 C95 C96 N24 -177.2(11) . . . . ?
N23 C91 C96 C95 -179.8(9) . . . . ?
C92 C91 C96 C95 -0.7(15) . . . . ?
N23 C91 C96 N24 -1.5(10) . . . . ?
C92 C91 C96 N24 177.6(8) . . . . ?
C90 N24 C96 C95 178.6(11) . . . . ?
C90 N24 C96 C91 0.5(11) . . . . ?
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 0.000 0.000 0.000 273 33 ' '
2 0.489 0.116 0.577 26 4 ' '
3 0.799 0.140 0.698 15 2 ' '
4 0.467 0.241 0.494 58 8 ' '
5 0.467 0.261 -0.004 59 8 ' '
6 0.799 0.360 0.198 15 2 ' '
7 0.490 0.388 0.079 25 3 ' '
8 0.000 0.500 0.500 273 32 ' '
9 0.511 0.616 0.923 26 3 ' '
10 0.201 0.640 0.802 15 3 ' '
11 0.533 0.741 1.006 59 8 ' '
12 0.533 0.761 0.504 60 8 ' '
13 0.201 0.859 0.302 15 2 ' '
14 0.510 0.888 0.421 25 3 ' '
