#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/51/4315108.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_4315108
loop_
_publ_author_name
'Xia Li'
'Benlai Wu'
'Ruiying Wang'
'Hongyun Zhang'
'Caoyuan Niu'
'Yunyin Niu'
'Hongwei Hou'
_publ_section_title
;
 Hierarchical Assembly of Extended Coordination Networks Constructed by
 Novel Metallacalix[4]arenes Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2600
_journal_page_last               2613
_journal_paper_doi               10.1021/ic901113p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C110 H87 N30 Ni8 O42.5'
_chemical_formula_weight         2978.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.3480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.347(3)
_cell_length_b                   11.0256(11)
_cell_length_c                   40.637(4)
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.35
_cell_volume                     13589(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXL97
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            47166
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.8374
_exptl_absorpt_correction_T_min  0.7462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6084
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.154
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         11661
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1033P)²+8.6470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                8729
_reflns_number_total             11661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901113p_si_002_1.cif
_cod_data_source_block           1:
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        13588(2)
_cod_original_formula_sum        'C110 H87 N30 Ni8 O42.50'
_cod_database_code               4315108
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.189257(16) 0.26139(5) 0.216390(13) 0.03220(15) Uani 1 1 d . . .
Ni2 Ni 0.300751(17) 0.31547(5) 0.117919(14) 0.03582(16) Uani 1 1 d . . .
Ni3 Ni 0.123941(17) 0.15592(5) 0.015426(14) 0.03584(16) Uani 1 1 d . . .
Ni4 Ni 0.006255(17) 0.12624(6) 0.103095(14) 0.03926(17) Uani 1 1 d . . .
O1 O 0.17895(10) 0.4425(3) 0.21486(8) 0.0392(7) Uani 1 1 d . . .
O2 O 0.19402(11) 0.6193(3) 0.19579(8) 0.0464(8) Uani 1 1 d . . .
O3 O 0.23044(12) 0.6894(3) 0.15591(9) 0.0521(8) Uani 1 1 d . . .
O4 O 0.27017(13) 0.6242(3) 0.12578(9) 0.0553(9) Uani 1 1 d . . .
O5 O 0.33617(9) 0.2290(3) 0.09041(8) 0.0446(8) Uani 1 1 d . . .
O6 O 0.32996(10) 0.1173(3) 0.04377(8) 0.0461(8) Uani 1 1 d . . .
O7 O 0.26849(10) 0.0361(3) -0.00693(8) 0.0479(8) Uani 1 1 d . . .
O8 O 0.19623(11) 0.0362(3) -0.02893(8) 0.0495(8) Uani 1 1 d . . .
O9 O 0.01888(11) 0.2277(4) -0.05109(8) 0.0553(9) Uani 1 1 d . . .
O10 O -0.04360(10) 0.2479(4) -0.04164(8) 0.0552(9) Uani 1 1 d . . .
O11 O -0.07562(10) 0.2123(4) 0.00426(9) 0.0626(10) Uani 1 1 d . . .
O12 O -0.04907(10) 0.1773(4) 0.06134(8) 0.0534(9) Uani 1 1 d . . .
O13 O 0.03842(15) -0.1510(4) 0.15057(13) 0.0887(15) Uani 1 1 d . . .
O14 O 0.10252(14) -0.1952(4) 0.18884(12) 0.0754(12) Uani 1 1 d . . .
O15 O 0.17255(12) -0.0975(3) 0.22273(11) 0.0647(10) Uani 1 1 d . . .
O16 O 0.20314(9) 0.0820(3) 0.22629(8) 0.0387(7) Uani 1 1 d . . .
O17 O 0.24736(10) 0.2880(3) 0.25902(8) 0.0435(7) Uani 1 1 d D . .
H17A H 0.2578 0.2205 0.2675 0.065 Uiso 1 1 calc R . .
O18 O 0.31416(10) 0.4770(3) 0.09867(8) 0.0450(7) Uani 1 1 d D . .
H18A H 0.3019 0.5338 0.1056 0.067 Uiso 1 1 calc R . .
O19 O 0.10426(13) 0.2665(5) -0.02738(11) 0.0941(18) Uani 1 1 d D . .
H19A H 0.0768 0.2613 -0.0373 0.141 Uiso 1 1 calc R . .
O20 O 0.12030(14) 0.0137(5) -0.01783(12) 0.0822(14) Uani 1 1 d D . .
H20A H 0.1431 0.0123 -0.0233 0.123 Uiso 1 1 calc R . .
O21 O -0.02129(12) -0.0437(4) 0.09841(10) 0.0604(10) Uani 1 1 d D . .
H21A H -0.0049 -0.0889 0.1142 0.091 Uiso 1 1 calc R . .
N1 N 0.22457(11) 0.3169(3) 0.18235(9) 0.0321(7) Uani 1 1 d . . .
N2 N 0.26213(11) 0.3775(3) 0.14745(9) 0.0339(8) Uani 1 1 d . . .
N3 N 0.29068(12) 0.1521(3) 0.14000(10) 0.0390(8) Uani 1 1 d . . .
N4 N 0.24952(11) 0.2715(3) 0.07007(9) 0.0322(7) Uani 1 1 d . . .
N5 N 0.19191(11) 0.1928(3) 0.02593(9) 0.0335(8) Uani 1 1 d . . .
N6 N 0.13191(12) 0.3132(3) 0.04639(10) 0.0429(9) Uani 1 1 d . . .
N7 N 0.13944(11) 0.0429(3) 0.05950(10) 0.0401(8) Uani 1 1 d . . .
N8 N 0.06004(11) 0.1252(3) 0.01753(9) 0.0340(8) Uani 1 1 d . . .
N9 N 0.02878(11) 0.0996(4) 0.05916(9) 0.0379(8) Uani 1 1 d . . .
N10 N 0.03207(11) 0.3005(4) 0.11097(9) 0.0409(9) Uani 1 1 d . . .
N11 N 0.06595(11) 0.0959(3) 0.14520(9) 0.0375(8) Uani 1 1 d . . .
N12 N 0.13090(11) 0.1811(3) 0.17782(9) 0.0327(7) Uani 1 1 d . . .
N13 N 0.15359(11) 0.2509(3) 0.25155(9) 0.0392(8) Uani 1 1 d . . .
N14 N 0.02841(12) 0.1648(4) 0.36260(10) 0.0491(10) Uani 1 1 d . . .
N15 N 0.36081(14) 0.3379(4) 0.16043(11) 0.0577(11) Uani 1 1 d . . .
C1 C 0.19689(13) 0.5044(4) 0.19781(10) 0.0328(9) Uani 1 1 d . . .
C2 C 0.22105(13) 0.4384(4) 0.17854(10) 0.0314(9) Uani 1 1 d . . .
C3 C 0.24469(13) 0.4780(4) 0.15734(10) 0.0328(9) Uani 1 1 d . . .
C4 C 0.24928(15) 0.6026(4) 0.14508(11) 0.0402(10) Uani 1 1 d . . .
C5 C 0.25002(13) 0.2841(4) 0.16333(10) 0.0329(9) Uani 1 1 d . . .
C6 C 0.26715(14) 0.1615(4) 0.16154(11) 0.0369(10) Uani 1 1 d . . .
C7 C 0.26260(17) 0.0651(4) 0.18159(14) 0.0503(12) Uani 1 1 d . . .
H7A H 0.2464 0.0742 0.1970 0.060 Uiso 1 1 calc R . .
C8 C 0.28179(19) -0.0451(5) 0.17911(15) 0.0609(14) Uani 1 1 d . . .
H8A H 0.2792 -0.1126 0.1928 0.073 Uiso 1 1 calc R . .
C9 C 0.3047(2) -0.0547(5) 0.15631(16) 0.0652(16) Uani 1 1 d . . .
H9A H 0.3173 -0.1299 0.1534 0.078 Uiso 1 1 calc R . .
C10 C 0.30895(18) 0.0458(5) 0.13776(14) 0.0551(13) Uani 1 1 d . . .
H10A H 0.3257 0.0390 0.1227 0.066 Uiso 1 1 calc R . .
C11 C 0.31356(14) 0.1787(4) 0.06248(11) 0.0361(10) Uani 1 1 d . . .
C12 C 0.26552(13) 0.1925(4) 0.05149(11) 0.0338(9) Uani 1 1 d . . .
C13 C 0.22993(14) 0.1441(4) 0.02378(11) 0.0343(9) Uani 1 1 d . . .
C14 C 0.23040(15) 0.0669(4) -0.00552(11) 0.0377(10) Uani 1 1 d . . .
C15 C 0.20559(14) 0.2702(4) 0.05325(11) 0.0332(9) Uani 1 1 d . . .
C16 C 0.17349(14) 0.3521(4) 0.05947(11) 0.0354(9) Uani 1 1 d . . .
C17 C 0.18453(16) 0.4663(4) 0.07329(12) 0.0464(11) Uani 1 1 d . . .
H17C H 0.2144 0.4920 0.0820 0.056 Uiso 1 1 calc R . .
C18 C 0.15135(19) 0.5427(5) 0.07425(15) 0.0610(14) Uani 1 1 d . . .
H18C H 0.1579 0.6224 0.0835 0.073 Uiso 1 1 calc R . .
C19 C 0.10862(18) 0.5018(5) 0.06163(16) 0.0629(15) Uani 1 1 d . . .
H19C H 0.0853 0.5525 0.0626 0.076 Uiso 1 1 calc R . .
C20 C 0.09974(16) 0.3886(5) 0.04779(15) 0.0558(13) Uani 1 1 d . . .
H20C H 0.0700 0.3618 0.0388 0.067 Uiso 1 1 calc R . .
C21 C -0.00204(14) 0.2170(4) -0.03136(11) 0.0390(10) Uani 1 1 d . . .
C22 C 0.01776(14) 0.1684(4) 0.00450(11) 0.0373(10) Uani 1 1 d . . .
C23 C -0.00122(13) 0.1529(4) 0.03034(11) 0.0379(10) Uani 1 1 d . . .
C24 C -0.04480(15) 0.1838(5) 0.03183(12) 0.0476(12) Uani 1 1 d . . .
C25 C 0.06466(13) 0.0826(4) 0.04974(11) 0.0347(9) Uani 1 1 d . . .
C26 C 0.10506(13) 0.0204(4) 0.07010(11) 0.0358(9) Uani 1 1 d . . .
C27 C 0.10795(16) -0.0627(4) 0.09632(12) 0.0433(11) Uani 1 1 d . . .
H27A H 0.0830 -0.0791 0.1028 0.052 Uiso 1 1 calc R . .
C28 C 0.14696(18) -0.1210(5) 0.11288(14) 0.0552(13) Uani 1 1 d . . .
H28A H 0.1496 -0.1774 0.1312 0.066 Uiso 1 1 calc R . .
C29 C 0.18268(17) -0.0961(5) 0.10247(14) 0.0561(13) Uani 1 1 d . . .
H29A H 0.2103 -0.1346 0.1136 0.067 Uiso 1 1 calc R . .
C30 C 0.17712(16) -0.0147(5) 0.07584(14) 0.0527(13) Uani 1 1 d . . .
H30A H 0.2015 0.0015 0.0686 0.063 Uiso 1 1 calc R . .
C31 C 0.07532(18) -0.1164(5) 0.16793(15) 0.0548(13) Uani 1 1 d . . .
C32 C 0.09098(14) 0.0085(4) 0.16704(11) 0.0378(10) Uani 1 1 d . . .
C33 C 0.13098(14) 0.0619(4) 0.18657(11) 0.0346(9) Uani 1 1 d . . .
C34 C 0.17132(14) 0.0118(4) 0.21354(12) 0.0394(10) Uani 1 1 d . . .
C35 C 0.09126(13) 0.1973(4) 0.15295(11) 0.0338(9) Uani 1 1 d . . .
C36 C 0.07225(13) 0.3111(4) 0.13592(11) 0.0381(10) Uani 1 1 d . . .
C37 C 0.09147(18) 0.4239(5) 0.14661(14) 0.0586(14) Uani 1 1 d . . .
H37A H 0.1196 0.4299 0.1645 0.070 Uiso 1 1 calc R . .
C38 C 0.0691(2) 0.5271(5) 0.13089(17) 0.0728(17) Uani 1 1 d . . .
H38A H 0.0818 0.6049 0.1378 0.087 Uiso 1 1 calc R . .
C39 C 0.0285(2) 0.5163(6) 0.10518(16) 0.0681(16) Uani 1 1 d . . .
H39A H 0.0129 0.5862 0.0937 0.082 Uiso 1 1 calc R . .
C40 C 0.01088(16) 0.4022(5) 0.09631(13) 0.0536(13) Uani 1 1 d . . .
H40A H -0.0177 0.3952 0.0790 0.064 Uiso 1 1 calc R . .
C41 C 0.11762(17) 0.3169(5) 0.24736(13) 0.0548(13) Uani 1 1 d . . .
H41A H 0.1091 0.3746 0.2289 0.066 Uiso 1 1 calc R . .
C42 C 0.09204(17) 0.3070(6) 0.26798(14) 0.0605(15) Uani 1 1 d . . .
H42A H 0.0668 0.3571 0.2638 0.073 Uiso 1 1 calc R . .
C43 C 0.16500(15) 0.1702(5) 0.27843(12) 0.0433(11) Uani 1 1 d . . .
H43A H 0.1905 0.1217 0.2822 0.052 Uiso 1 1 calc R . .
C44 C 0.14128(15) 0.1552(5) 0.30047(12) 0.0449(11) Uani 1 1 d . . .
H44A H 0.1510 0.0987 0.3193 0.054 Uiso 1 1 calc R . .
C45 C 0.10364(15) 0.2216(5) 0.29539(12) 0.0469(12) Uani 1 1 d . . .
C46 C 0.07755(15) 0.2058(5) 0.31903(12) 0.0474(11) Uani 1 1 d . . .
C47 C 0.03360(18) 0.2303(7) 0.30791(15) 0.0730(19) Uani 1 1 d . . .
H47A H 0.0190 0.2616 0.2850 0.088 Uiso 1 1 calc R . .
C48 C 0.01011(17) 0.2089(7) 0.33051(14) 0.0696(18) Uani 1 1 d . . .
H48A H -0.0205 0.2270 0.3224 0.084 Uiso 1 1 calc R . .
C49 C 0.09706(16) 0.1657(6) 0.35273(13) 0.0568(14) Uani 1 1 d . . .
H49A H 0.1279 0.1510 0.3618 0.068 Uiso 1 1 calc R . .
C50 C 0.07182(16) 0.1465(6) 0.37350(13) 0.0591(15) Uani 1 1 d . . .
H50A H 0.0862 0.1186 0.3968 0.071 Uiso 1 1 calc R . .
C51 C 0.3671(3) 0.3263(8) 0.19360(19) 0.102(3) Uani 1 1 d . . .
H51A H 0.3421 0.3083 0.1999 0.123 Uiso 1 1 calc R . .
O22 O 0.0000(3) 0.4908(8) 0.25000(19) 0.115(5) Uani 0.50 2 d SPRU . .
C52 C 0.4065(4) 0.3379(11) 0.2201(3) 0.131(3) Uani 1 1 d U . .
H52A H 0.4092 0.3252 0.2438 0.157 Uiso 1 1 calc R . .
C53 C 0.4415(3) 0.3680(11) 0.2111(3) 0.131(3) Uani 1 1 d U . .
H53A H 0.4684 0.3896 0.2290 0.157 Uiso 1 1 calc R . .
C54 C 0.4395(3) 0.3683(10) 0.1769(3) 0.122(3) Uani 1 1 d U . .
H54A H 0.4651 0.3742 0.1706 0.146 Uiso 1 1 calc R . .
C55 C 0.3982(2) 0.3596(8) 0.1526(2) 0.087(2) Uani 1 1 d . . .
H55A H 0.3951 0.3691 0.1286 0.105 Uiso 1 1 calc R . .
H20B H 0.143(2) -0.023(8) -0.0030(19) 0.131 Uiso 1 1 d D . .
H21B H -0.023(3) -0.093(7) 0.0817(16) 0.131 Uiso 1 1 d D . .
H18B H 0.296(2) 0.453(8) 0.0791(12) 0.131 Uiso 1 1 d D . .
H19B H 0.115(3) 0.326(6) -0.036(2) 0.131 Uiso 1 1 d D . .
H17B H 0.261(3) 0.353(5) 0.258(2) 0.131 Uiso 1 1 d 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
_geom_angle_publ_flag
O1 Ni1 O16 170.98(12) . . ?
O1 Ni1 O17 88.74(13) . . ?
O16 Ni1 O17 84.23(12) . . ?
O1 Ni1 N13 87.27(13) . . ?
O16 Ni1 N13 87.03(13) . . ?
O17 Ni1 N13 89.56(13) . . ?
O1 Ni1 N1 79.59(12) . . ?
O16 Ni1 N1 105.75(12) . . ?
O17 Ni1 N1 88.15(12) . . ?
N13 Ni1 N1 166.71(14) . . ?
O1 Ni1 N12 106.66(12) . . ?
O16 Ni1 N12 79.86(12) . . ?
O17 Ni1 N12 163.60(13) . . ?
N13 Ni1 N12 85.67(13) . . ?
N1 Ni1 N12 99.95(12) . . ?
O18 Ni2 N3 176.57(14) . . ?
O18 Ni2 O5 87.95(13) . . ?
N3 Ni2 O5 91.87(13) . . ?
O18 Ni2 N15 87.36(16) . . ?
N3 Ni2 N15 89.21(16) . . ?
O5 Ni2 N15 88.37(15) . . ?
O18 Ni2 N2 100.36(13) . . ?
N3 Ni2 N2 79.90(13) . . ?
O5 Ni2 N2 171.61(13) . . ?
N15 Ni2 N2 93.12(16) . . ?
O18 Ni2 N4 92.87(12) . . ?
N3 Ni2 N4 90.45(14) . . ?
O5 Ni2 N4 78.73(12) . . ?
N15 Ni2 N4 167.08(15) . . ?
N2 Ni2 N4 99.53(13) . . ?
O19 Ni3 O20 88.0(2) . . ?
O19 Ni3 N7 175.78(15) . . ?
O20 Ni3 N7 92.90(19) . . ?
O19 Ni3 N6 87.4(2) . . ?
O20 Ni3 N6 173.15(17) . . ?
N7 Ni3 N6 92.05(15) . . ?
O19 Ni3 N8 96.33(15) . . ?
O20 Ni3 N8 94.08(14) . . ?
N7 Ni3 N8 79.50(13) . . ?
N6 Ni3 N8 91.48(14) . . ?
O19 Ni3 N5 92.93(14) . . ?
O20 Ni3 N5 95.57(14) . . ?
N7 Ni3 N5 91.08(13) . . ?
N6 Ni3 N5 79.59(14) . . ?
N8 Ni3 N5 166.84(13) . . ?
O21 Ni4 O12 87.04(16) . . ?
O21 Ni4 N10 175.46(14) . . ?
O12 Ni4 N10 93.53(15) . . ?
O21 Ni4 N14 86.12(15) . 2 ?
O12 Ni4 N14 88.87(14) . 2 ?
N10 Ni4 N14 89.38(16) . 2 ?
O21 Ni4 N11 100.09(16) . . ?
O12 Ni4 N11 172.82(15) . . ?
N10 Ni4 N11 79.43(14) . . ?
N14 Ni4 N11 92.45(14) 2 . ?
O21 Ni4 N9 93.40(14) . . ?
O12 Ni4 N9 78.71(12) . . ?
N10 Ni4 N9 91.13(14) . . ?
N14 Ni4 N9 167.58(15) 2 . ?
N11 Ni4 N9 99.84(13) . . ?
C1 O1 Ni1 116.9(3) . . ?
C11 O5 Ni2 115.7(3) . . ?
C24 O12 Ni4 116.6(3) . . ?
C34 O16 Ni1 115.3(3) . . ?
Ni1 O17 H17A 109.5 . . ?
Ni1 O17 H17B 115(6) . . ?
H17A O17 H17B 128.1 . . ?
Ni2 O18 H18A 109.5 . . ?
Ni2 O18 H18B 85(6) . . ?
H18A O18 H18B 106.5 . . ?
Ni3 O19 H19A 109.5 . . ?
Ni3 O19 H19B 139(6) . . ?
H19A O19 H19B 110.6 . . ?
Ni3 O20 H20A 109.5 . . ?
Ni3 O20 H20B 93(7) . . ?
H20A O20 H20B 65.2 . . ?
Ni4 O21 H21A 109.5 . . ?
Ni4 O21 H21B 124(6) . . ?
H21A O21 H21B 94.2 . . ?
C2 N1 C5 104.0(3) . . ?
C2 N1 Ni1 108.2(3) . . ?
C5 N1 Ni1 147.8(3) . . ?
C5 N2 C3 105.1(3) . . ?
C5 N2 Ni2 110.6(3) . . ?
C3 N2 Ni2 144.3(3) . . ?
C10 N3 C6 118.4(4) . . ?
C10 N3 Ni2 126.3(3) . . ?
C6 N3 Ni2 114.9(3) . . ?
C15 N4 C12 104.4(3) . . ?
C15 N4 Ni2 144.7(3) . . ?
C12 N4 Ni2 109.0(3) . . ?
C15 N5 C13 104.8(3) . . ?
C15 N5 Ni3 107.9(2) . . ?
C13 N5 Ni3 143.0(3) . . ?
C16 N6 C20 118.1(4) . . ?
C16 N6 Ni3 113.6(3) . . ?
C20 N6 Ni3 126.7(3) . . ?
C30 N7 C26 117.9(4) . . ?
C30 N7 Ni3 128.1(3) . . ?
C26 N7 Ni3 113.8(3) . . ?
C25 N8 C22 104.8(3) . . ?
C25 N8 Ni3 108.3(3) . . ?
C22 N8 Ni3 141.6(3) . . ?
C25 N9 C23 103.9(3) . . ?
C25 N9 Ni4 144.7(3) . . ?
C23 N9 Ni4 107.8(3) . . ?
C40 N10 C36 118.2(4) . . ?
C40 N10 Ni4 126.1(3) . . ?
C36 N10 Ni4 115.3(3) . . ?
C35 N11 C32 104.9(3) . . ?
C35 N11 Ni4 111.4(3) . . ?
C32 N11 Ni4 143.5(3) . . ?
C35 N12 C33 103.9(3) . . ?
C35 N12 Ni1 148.3(3) . . ?
C33 N12 Ni1 106.4(3) . . ?
C41 N13 C43 116.2(4) . . ?
C41 N13 Ni1 122.5(3) . . ?
C43 N13 Ni1 121.1(3) . . ?
C48 N14 C50 116.2(4) . . ?
C48 N14 Ni4 124.5(3) . 2 ?
C50 N14 Ni4 119.3(3) . 2 ?
C51 N15 C55 115.2(6) . . ?
C51 N15 Ni2 127.1(5) . . ?
C55 N15 Ni2 117.5(4) . . ?
O1 C1 O2 122.9(4) . . ?
O1 C1 C2 117.3(4) . . ?
O2 C1 C2 119.8(4) . . ?
N1 C2 C3 109.7(3) . . ?
N1 C2 C1 117.9(3) . . ?
C3 C2 C1 132.3(4) . . ?
N2 C3 C2 107.3(3) . . ?
N2 C3 C4 123.5(4) . . ?
C2 C3 C4 129.2(4) . . ?
O4 C4 O3 120.3(4) . . ?
O4 C4 C3 122.5(4) . . ?
O3 C4 C3 117.2(4) . . ?
N2 C5 N1 113.8(4) . . ?
N2 C5 C6 120.2(4) . . ?
N1 C5 C6 125.8(3) . . ?
N3 C6 C7 121.7(4) . . ?
N3 C6 C5 114.2(4) . . ?
C7 C6 C5 124.0(4) . . ?
C6 C7 C8 119.4(4) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C9 C8 C7 118.4(5) . . ?
C9 C8 H8A 120.8 . . ?
C7 C8 H8A 120.8 . . ?
C10 C9 C8 119.2(5) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
N3 C10 C9 122.8(4) . . ?
N3 C10 H10A 118.6 . . ?
C9 C10 H10A 118.6 . . ?
O5 C11 O6 123.4(4) . . ?
O5 C11 C12 117.1(4) . . ?
O6 C11 C12 119.6(4) . . ?
N4 C12 C13 108.8(3) . . ?
N4 C12 C11 117.5(4) . . ?
C13 C12 C11 133.6(4) . . ?
N5 C13 C12 107.6(3) . . ?
N5 C13 C14 122.7(4) . . ?
C12 C13 C14 129.3(4) . . ?
O8 C14 O7 120.4(4) . . ?
O8 C14 C13 121.8(4) . . ?
O7 C14 C13 117.7(4) . . ?
N4 C15 N5 114.3(3) . . ?
N4 C15 C16 126.4(4) . . ?
N5 C15 C16 118.9(4) . . ?
N6 C16 C17 122.7(4) . . ?
N6 C16 C15 114.3(4) . . ?
C17 C16 C15 122.5(4) . . ?
C16 C17 C18 118.6(5) . . ?
C16 C17 H17C 120.7 . . ?
C18 C17 H17C 120.7 . . ?
C19 C18 C17 118.8(5) . . ?
C19 C18 H18C 120.6 . . ?
C17 C18 H18C 120.6 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19C 120.1 . . ?
C18 C19 H19C 120.1 . . ?
N6 C20 C19 122.0(5) . . ?
N6 C20 H20C 119.0 . . ?
C19 C20 H20C 119.0 . . ?
O9 C21 O10 120.6(4) . . ?
O9 C21 C22 122.3(4) . . ?
O10 C21 C22 117.1(4) . . ?
N8 C22 C23 107.9(4) . . ?
N8 C22 C21 122.8(4) . . ?
C23 C22 C21 129.3(4) . . ?
N9 C23 C22 109.2(4) . . ?
N9 C23 C24 118.0(4) . . ?
C22 C23 C24 132.8(4) . . ?
O11 C24 O12 123.4(4) . . ?
O11 C24 C23 119.8(4) . . ?
O12 C24 C23 116.8(4) . . ?
N8 C25 N9 114.1(4) . . ?
N8 C25 C26 119.4(3) . . ?
N9 C25 C26 126.4(4) . . ?
N7 C26 C27 121.7(4) . . ?
N7 C26 C25 114.2(4) . . ?
C27 C26 C25 123.9(4) . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C27 C28 C29 118.7(5) . . ?
C27 C28 H28A 120.6 . . ?
C29 C28 H28A 120.6 . . ?
C30 C29 C28 118.4(5) . . ?
C30 C29 H29A 120.8 . . ?
C28 C29 H29A 120.8 . . ?
N7 C30 C29 123.6(4) . . ?
N7 C30 H30A 118.2 . . ?
C29 C30 H30A 118.2 . . ?
O13 C31 O14 117.9(5) . . ?
O13 C31 C32 123.7(5) . . ?
O14 C31 C32 118.3(4) . . ?
N11 C32 C33 107.2(4) . . ?
N11 C32 C31 122.9(4) . . ?
C33 C32 C31 129.9(4) . . ?
N12 C33 C32 110.0(4) . . ?
N12 C33 C34 118.2(4) . . ?
C32 C33 C34 131.8(4) . . ?
O16 C34 O15 122.3(4) . . ?
O16 C34 C33 117.5(4) . . ?
O15 C34 C33 120.2(4) . . ?
N12 C35 N11 114.0(4) . . ?
N12 C35 C36 127.3(4) . . ?
N11 C35 C36 118.5(4) . . ?
N10 C36 C37 121.5(4) . . ?
N10 C36 C35 114.8(4) . . ?
C37 C36 C35 123.4(4) . . ?
C38 C37 C36 119.2(5) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.4 . . ?
C39 C38 C37 119.3(6) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C38 C39 C40 118.7(5) . . ?
C38 C39 H39A 120.7 . . ?
C40 C39 H39A 120.7 . . ?
N10 C40 C39 123.1(5) . . ?
N10 C40 H40A 118.4 . . ?
C39 C40 H40A 118.4 . . ?
N13 C41 C42 124.4(5) . . ?
N13 C41 H41A 117.8 . . ?
C42 C41 H41A 117.8 . . ?
C41 C42 C45 119.1(5) . . ?
C41 C42 H42A 120.5 . . ?
C45 C42 H42A 120.5 . . ?
N13 C43 C44 123.1(4) . . ?
N13 C43 H43A 118.5 . . ?
C44 C43 H43A 118.5 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C44 C45 C42 117.0(4) . . ?
C44 C45 C46 120.7(4) . . ?
C42 C45 C46 122.2(4) . . ?
C47 C46 C49 117.5(4) . . ?
C47 C46 C45 121.5(4) . . ?
C49 C46 C45 121.0(4) . . ?
C46 C47 C48 119.4(5) . . ?
C46 C47 H47A 120.3 . . ?
C48 C47 H47A 120.3 . . ?
N14 C48 C47 123.3(5) . . ?
N14 C48 H48A 118.3 . . ?
C47 C48 H48A 118.3 . . ?
C46 C49 C50 119.8(4) . . ?
C46 C49 H49A 120.1 . . ?
C50 C49 H49A 120.1 . . ?
N14 C50 C49 123.6(4) . . ?
N14 C50 H50A 118.2 . . ?
C49 C50 H50A 118.2 . . ?
N15 C51 C52 125.3(8) . . ?
N15 C51 H51A 117.3 . . ?
C52 C51 H51A 117.3 . . ?
C53 C52 C51 117.1(10) . . ?
C53 C52 H52A 121.5 . . ?
C51 C52 H52A 121.5 . . ?
C52 C53 C54 121.8(9) . . ?
C52 C53 H53A 119.1 . . ?
C54 C53 H53A 119.1 . . ?
C55 C54 C53 115.3(9) . . ?
C55 C54 H54A 122.3 . . ?
C53 C54 H54A 122.3 . . ?
C54 C55 N15 124.3(8) . . ?
C54 C55 H55A 117.9 . . ?
N15 C55 H55A 117.9 . . ?
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 O1 2.022(3) . ?
Ni1 O16 2.038(3) . ?
Ni1 O17 2.087(3) . ?
Ni1 N13 2.129(3) . ?
Ni1 N1 2.166(3) . ?
Ni1 N12 2.179(3) . ?
Ni2 O18 2.051(3) . ?
Ni2 N3 2.088(4) . ?
Ni2 O5 2.089(3) . ?
Ni2 N15 2.118(4) . ?
Ni2 N2 2.124(3) . ?
Ni2 N4 2.126(3) . ?
Ni3 O19 2.037(4) . ?
Ni3 O20 2.047(4) . ?
Ni3 N7 2.095(4) . ?
Ni3 N6 2.105(4) . ?
Ni3 N8 2.125(3) . ?
Ni3 N5 2.128(3) . ?
Ni4 O21 2.054(4) . ?
Ni4 O12 2.070(3) . ?
Ni4 N10 2.075(4) . ?
Ni4 N14 2.114(4) 2 ?
Ni4 N11 2.114(4) . ?
Ni4 N9 2.170(3) . ?
O1 C1 1.250(5) . ?
O2 C1 1.270(5) . ?
O3 C4 1.292(6) . ?
O4 C4 1.223(5) . ?
O5 C11 1.246(5) . ?
O6 C11 1.264(5) . ?
O7 C14 1.298(5) . ?
O8 C14 1.229(5) . ?
O9 C21 1.221(5) . ?
O10 C21 1.307(5) . ?
O11 C24 1.253(6) . ?
O12 C24 1.256(5) . ?
O13 C31 1.217(6) . ?
O14 C31 1.316(7) . ?
O15 C34 1.257(6) . ?
O16 C34 1.248(5) . ?
O17 H17A 0.8400 . ?
O17 H17B 0.861(10) . ?
O18 H18A 0.8400 . ?
O18 H18B 0.857(10) . ?
O19 H19A 0.8400 . ?
O19 H19B 0.858(10) . ?
O20 H20A 0.8400 . ?
O20 H20B 0.864(10) . ?
O21 H21A 0.8400 . ?
O21 H21B 0.858(10) . ?
N1 C2 1.349(5) . ?
N1 C5 1.360(5) . ?
N2 C5 1.344(5) . ?
N2 C3 1.366(5) . ?
N3 C10 1.330(6) . ?
N3 C6 1.349(5) . ?
N4 C15 1.346(5) . ?
N4 C12 1.367(5) . ?
N5 C15 1.347(5) . ?
N5 C13 1.372(5) . ?
N6 C16 1.334(6) . ?
N6 C20 1.349(6) . ?
N7 C30 1.329(6) . ?
N7 C26 1.348(5) . ?
N8 C25 1.349(5) . ?
N8 C22 1.369(5) . ?
N9 C25 1.355(5) . ?
N9 C23 1.367(6) . ?
N10 C40 1.341(6) . ?
N10 C36 1.347(6) . ?
N11 C35 1.356(6) . ?
N11 C32 1.368(6) . ?
N12 C35 1.340(5) . ?
N12 C33 1.361(5) . ?
N13 C41 1.332(6) . ?
N13 C43 1.357(6) . ?
N14 C48 1.323(6) . ?
N14 C50 1.333(6) . ?
N14 Ni4 2.114(4) 2 ?
N15 C51 1.298(8) . ?
N15 C55 1.376(8) . ?
C1 C2 1.477(6) . ?
C2 C3 1.406(6) . ?
C3 C4 1.486(6) . ?
C5 C6 1.472(6) . ?
C6 C7 1.377(6) . ?
C7 C8 1.384(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.377(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.374(7) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.468(6) . ?
C12 C13 1.406(6) . ?
C13 C14 1.468(6) . ?
C15 C16 1.462(6) . ?
C16 C17 1.375(6) . ?
C17 C18 1.375(7) . ?
C17 H17C 0.9500 . ?
C18 C19 1.373(8) . ?
C18 H18C 0.9500 . ?
C19 C20 1.358(8) . ?
C19 H19C 0.9500 . ?
C20 H20C 0.9500 . ?
C21 C22 1.474(6) . ?
C22 C23 1.399(6) . ?
C23 C24 1.472(6) . ?
C25 C26 1.453(6) . ?
C26 C27 1.383(6) . ?
C27 C28 1.366(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.389(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.368(7) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.472(7) . ?
C32 C33 1.391(6) . ?
C33 C34 1.488(6) . ?
C35 C36 1.461(6) . ?
C36 C37 1.392(7) . ?
C37 C38 1.380(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.370(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.377(8) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.371(7) . ?
C41 H41A 0.9500 . ?
C42 C45 1.406(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.377(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.374(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.493(6) . ?
C46 C47 1.361(7) . ?
C46 C49 1.367(7) . ?
C47 C48 1.401(7) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.379(7) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C52 1.358(12) . ?
C51 H51A 0.9500 . ?
C52 C53 1.349(14) . ?
C52 H52A 0.9500 . ?
C53 C54 1.368(13) . ?
C53 H53A 0.9500 . ?
C54 C55 1.359(11) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
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
O16 Ni1 O1 C1 124.6(7) . . . . ?
O17 Ni1 O1 C1 85.9(3) . . . . ?
N13 Ni1 O1 C1 175.5(3) . . . . ?
N1 Ni1 O1 C1 -2.5(3) . . . . ?
N12 Ni1 O1 C1 -99.9(3) . . . . ?
O18 Ni2 O5 C11 -102.1(3) . . . . ?
N3 Ni2 O5 C11 81.3(3) . . . . ?
N15 Ni2 O5 C11 170.5(3) . . . . ?
N2 Ni2 O5 C11 70.1(10) . . . . ?
N4 Ni2 O5 C11 -8.8(3) . . . . ?
O21 Ni4 O12 C24 -101.3(4) . . . . ?
N10 Ni4 O12 C24 83.2(4) . . . . ?
N14 Ni4 O12 C24 172.5(4) 2 . . . ?
N11 Ni4 O12 C24 71.8(11) . . . . ?
N9 Ni4 O12 C24 -7.3(4) . . . . ?
O1 Ni1 O16 C34 121.9(7) . . . . ?
O17 Ni1 O16 C34 160.8(3) . . . . ?
N13 Ni1 O16 C34 71.0(3) . . . . ?
N1 Ni1 O16 C34 -112.7(3) . . . . ?
N12 Ni1 O16 C34 -15.1(3) . . . . ?
O1 Ni1 N1 C2 0.2(3) . . . . ?
O16 Ni1 N1 C2 -172.4(2) . . . . ?
O17 Ni1 N1 C2 -88.9(3) . . . . ?
N13 Ni1 N1 C2 -8.7(7) . . . . ?
N12 Ni1 N1 C2 105.5(3) . . . . ?
O1 Ni1 N1 C5 177.8(5) . . . . ?
O16 Ni1 N1 C5 5.3(5) . . . . ?
O17 Ni1 N1 C5 88.7(5) . . . . ?
N13 Ni1 N1 C5 168.9(5) . . . . ?
N12 Ni1 N1 C5 -76.9(5) . . . . ?
O18 Ni2 N2 C5 -178.9(3) . . . . ?
N3 Ni2 N2 C5 -2.4(3) . . . . ?
O5 Ni2 N2 C5 9.0(10) . . . . ?
N15 Ni2 N2 C5 -91.0(3) . . . . ?
N4 Ni2 N2 C5 86.4(3) . . . . ?
O18 Ni2 N2 C3 -0.2(5) . . . . ?
N3 Ni2 N2 C3 176.3(5) . . . . ?
O5 Ni2 N2 C3 -172.2(7) . . . . ?
N15 Ni2 N2 C3 87.7(5) . . . . ?
N4 Ni2 N2 C3 -94.9(5) . . . . ?
O18 Ni2 N3 C10 -79(2) . . . . ?
O5 Ni2 N3 C10 8.1(4) . . . . ?
N15 Ni2 N3 C10 -80.3(4) . . . . ?
N2 Ni2 N3 C10 -173.6(4) . . . . ?
N4 Ni2 N3 C10 86.8(4) . . . . ?
O18 Ni2 N3 C6 93(2) . . . . ?
O5 Ni2 N3 C6 -179.6(3) . . . . ?
N15 Ni2 N3 C6 92.0(3) . . . . ?
N2 Ni2 N3 C6 -1.3(3) . . . . ?
N4 Ni2 N3 C6 -100.9(3) . . . . ?
O18 Ni2 N4 C15 -100.0(5) . . . . ?
N3 Ni2 N4 C15 80.8(5) . . . . ?
O5 Ni2 N4 C15 172.6(5) . . . . ?
N15 Ni2 N4 C15 169.3(7) . . . . ?
N2 Ni2 N4 C15 1.0(5) . . . . ?
O18 Ni2 N4 C12 99.5(3) . . . . ?
N3 Ni2 N4 C12 -79.7(3) . . . . ?
O5 Ni2 N4 C12 12.1(3) . . . . ?
N15 Ni2 N4 C12 8.8(8) . . . . ?
N2 Ni2 N4 C12 -159.5(3) . . . . ?
O19 Ni3 N5 C15 103.7(3) . . . . ?
O20 Ni3 N5 C15 -168.0(3) . . . . ?
N7 Ni3 N5 C15 -75.0(3) . . . . ?
N6 Ni3 N5 C15 16.9(3) . . . . ?
N8 Ni3 N5 C15 -31.0(7) . . . . ?
O19 Ni3 N5 C13 -105.5(5) . . . . ?
O20 Ni3 N5 C13 -17.2(5) . . . . ?
N7 Ni3 N5 C13 75.8(5) . . . . ?
N6 Ni3 N5 C13 167.7(5) . . . . ?
N8 Ni3 N5 C13 119.8(6) . . . . ?
O19 Ni3 N6 C16 -98.7(3) . . . . ?
O20 Ni3 N6 C16 -50.7(16) . . . . ?
N7 Ni3 N6 C16 85.5(3) . . . . ?
N8 Ni3 N6 C16 165.0(3) . . . . ?
N5 Ni3 N6 C16 -5.2(3) . . . . ?
O19 Ni3 N6 C20 66.2(4) . . . . ?
O20 Ni3 N6 C20 114.2(15) . . . . ?
N7 Ni3 N6 C20 -109.6(4) . . . . ?
N8 Ni3 N6 C20 -30.0(4) . . . . ?
N5 Ni3 N6 C20 159.7(4) . . . . ?
O19 Ni3 N7 C30 175(3) . . . . ?
O20 Ni3 N7 C30 72.6(4) . . . . ?
N6 Ni3 N7 C30 -102.7(4) . . . . ?
N8 Ni3 N7 C30 166.2(4) . . . . ?
N5 Ni3 N7 C30 -23.0(4) . . . . ?
O19 Ni3 N7 C26 1(3) . . . . ?
O20 Ni3 N7 C26 -101.7(3) . . . . ?
N6 Ni3 N7 C26 83.1(3) . . . . ?
N8 Ni3 N7 C26 -8.1(3) . . . . ?
N5 Ni3 N7 C26 162.7(3) . . . . ?
O19 Ni3 N8 C25 -162.2(3) . . . . ?
O20 Ni3 N8 C25 109.3(3) . . . . ?
N7 Ni3 N8 C25 17.1(3) . . . . ?
N6 Ni3 N8 C25 -74.7(3) . . . . ?
N5 Ni3 N8 C25 -27.8(7) . . . . ?
O19 Ni3 N8 C22 -14.1(5) . . . . ?
O20 Ni3 N8 C22 -102.6(5) . . . . ?
N7 Ni3 N8 C22 165.3(5) . . . . ?
N6 Ni3 N8 C22 73.4(5) . . . . ?
N5 Ni3 N8 C22 120.3(6) . . . . ?
O21 Ni4 N9 C25 -108.8(5) . . . . ?
O12 Ni4 N9 C25 164.9(6) . . . . ?
N10 Ni4 N9 C25 71.6(5) . . . . ?
N14 Ni4 N9 C25 163.8(7) 2 . . . ?
N11 Ni4 N9 C25 -7.9(6) . . . . ?
O21 Ni4 N9 C23 98.4(3) . . . . ?
O12 Ni4 N9 C23 12.1(3) . . . . ?
N10 Ni4 N9 C23 -81.3(3) . . . . ?
N14 Ni4 N9 C23 11.0(9) 2 . . . ?
N11 Ni4 N9 C23 -160.8(3) . . . . ?
O21 Ni4 N10 C40 -86(2) . . . . ?
O12 Ni4 N10 C40 11.4(4) . . . . ?
N14 Ni4 N10 C40 -77.5(4) 2 . . . ?
N11 Ni4 N10 C40 -170.1(4) . . . . ?
N9 Ni4 N10 C40 90.1(4) . . . . ?
O21 Ni4 N10 C36 87(2) . . . . ?
O12 Ni4 N10 C36 -175.8(3) . . . . ?
N14 Ni4 N10 C36 95.4(3) 2 . . . ?
N11 Ni4 N10 C36 2.8(3) . . . . ?
N9 Ni4 N10 C36 -97.0(3) . . . . ?
O21 Ni4 N11 C35 178.5(3) . . . . ?
O12 Ni4 N11 C35 5.5(12) . . . . ?
N10 Ni4 N11 C35 -6.1(3) . . . . ?
N14 Ni4 N11 C35 -95.0(3) 2 . . . ?
N9 Ni4 N11 C35 83.2(3) . . . . ?
O21 Ni4 N11 C32 4.4(5) . . . . ?
O12 Ni4 N11 C32 -168.6(9) . . . . ?
N10 Ni4 N11 C32 179.8(5) . . . . ?
N14 Ni4 N11 C32 90.9(5) 2 . . . ?
N9 Ni4 N11 C32 -90.9(5) . . . . ?
O1 Ni1 N12 C35 1.7(5) . . . . ?
O16 Ni1 N12 C35 175.3(5) . . . . ?
O17 Ni1 N12 C35 161.0(5) . . . . ?
N13 Ni1 N12 C35 87.6(5) . . . . ?
N1 Ni1 N12 C35 -80.3(5) . . . . ?
O1 Ni1 N12 C33 -160.4(2) . . . . ?
O16 Ni1 N12 C33 13.2(2) . . . . ?
O17 Ni1 N12 C33 -1.1(6) . . . . ?
N13 Ni1 N12 C33 -74.6(3) . . . . ?
N1 Ni1 N12 C33 117.6(3) . . . . ?
O1 Ni1 N13 C41 40.0(4) . . . . ?
O16 Ni1 N13 C41 -147.0(4) . . . . ?
O17 Ni1 N13 C41 128.8(4) . . . . ?
N1 Ni1 N13 C41 48.7(8) . . . . ?
N12 Ni1 N13 C41 -67.0(4) . . . . ?
O1 Ni1 N13 C43 -144.1(4) . . . . ?
O16 Ni1 N13 C43 28.9(4) . . . . ?
O17 Ni1 N13 C43 -55.4(4) . . . . ?
N1 Ni1 N13 C43 -135.4(6) . . . . ?
N12 Ni1 N13 C43 108.9(4) . . . . ?
O18 Ni2 N15 C51 131.9(6) . . . . ?
N3 Ni2 N15 C51 -48.2(6) . . . . ?
O5 Ni2 N15 C51 -140.1(6) . . . . ?
N2 Ni2 N15 C51 31.7(6) . . . . ?
N4 Ni2 N15 C51 -136.8(7) . . . . ?
O18 Ni2 N15 C55 -52.6(5) . . . . ?
N3 Ni2 N15 C55 127.3(5) . . . . ?
O5 Ni2 N15 C55 35.4(5) . . . . ?
N2 Ni2 N15 C55 -152.9(5) . . . . ?
N4 Ni2 N15 C55 38.7(10) . . . . ?
Ni1 O1 C1 O2 -177.8(3) . . . . ?
Ni1 O1 C1 C2 4.2(5) . . . . ?
C5 N1 C2 C3 -0.3(4) . . . . ?
Ni1 N1 C2 C3 178.4(3) . . . . ?
C5 N1 C2 C1 -176.9(3) . . . . ?
Ni1 N1 C2 C1 1.8(4) . . . . ?
O1 C1 C2 N1 -4.1(5) . . . . ?
O2 C1 C2 N1 177.8(4) . . . . ?
O1 C1 C2 C3 -179.7(4) . . . . ?
O2 C1 C2 C3 2.2(7) . . . . ?
C5 N2 C3 C2 -1.8(4) . . . . ?
Ni2 N2 C3 C2 179.5(4) . . . . ?
C5 N2 C3 C4 -178.7(4) . . . . ?
Ni2 N2 C3 C4 2.6(7) . . . . ?
N1 C2 C3 N2 1.4(5) . . . . ?
C1 C2 C3 N2 177.2(4) . . . . ?
N1 C2 C3 C4 178.0(4) . . . . ?
C1 C2 C3 C4 -6.1(7) . . . . ?
N2 C3 C4 O4 -1.9(7) . . . . ?
C2 C3 C4 O4 -178.1(4) . . . . ?
N2 C3 C4 O3 178.7(4) . . . . ?
C2 C3 C4 O3 2.5(7) . . . . ?
C3 N2 C5 N1 1.7(5) . . . . ?
Ni2 N2 C5 N1 -179.1(3) . . . . ?
C3 N2 C5 C6 -173.5(4) . . . . ?
Ni2 N2 C5 C6 5.7(5) . . . . ?
C2 N1 C5 N2 -0.9(5) . . . . ?
Ni1 N1 C5 N2 -178.5(4) . . . . ?
C2 N1 C5 C6 174.0(4) . . . . ?
Ni1 N1 C5 C6 -3.7(8) . . . . ?
C10 N3 C6 C7 1.5(7) . . . . ?
Ni2 N3 C6 C7 -171.4(4) . . . . ?
C10 N3 C6 C5 177.4(4) . . . . ?
Ni2 N3 C6 C5 4.5(5) . . . . ?
N2 C5 C6 N3 -7.1(6) . . . . ?
N1 C5 C6 N3 178.4(4) . . . . ?
N2 C5 C6 C7 168.7(4) . . . . ?
N1 C5 C6 C7 -5.8(7) . . . . ?
N3 C6 C7 C8 -1.4(8) . . . . ?
C5 C6 C7 C8 -176.9(5) . . . . ?
C6 C7 C8 C9 -0.4(9) . . . . ?
C7 C8 C9 C10 2.2(9) . . . . ?
C6 N3 C10 C9 0.3(8) . . . . ?
Ni2 N3 C10 C9 172.4(5) . . . . ?
C8 C9 C10 N3 -2.2(10) . . . . ?
Ni2 O5 C11 O6 -176.2(3) . . . . ?
Ni2 O5 C11 C12 3.4(5) . . . . ?
C15 N4 C12 C13 -0.8(4) . . . . ?
Ni2 N4 C12 C13 167.8(3) . . . . ?
C15 N4 C12 C11 176.9(3) . . . . ?
Ni2 N4 C12 C11 -14.6(4) . . . . ?
O5 C11 C12 N4 8.2(6) . . . . ?
O6 C11 C12 N4 -172.2(4) . . . . ?
O5 C11 C12 C13 -174.9(4) . . . . ?
O6 C11 C12 C13 4.7(7) . . . . ?
C15 N5 C13 C12 2.2(4) . . . . ?
Ni3 N5 C13 C12 -149.2(4) . . . . ?
C15 N5 C13 C14 -171.5(4) . . . . ?
Ni3 N5 C13 C14 37.1(7) . . . . ?
N4 C12 C13 N5 -0.9(5) . . . . ?
C11 C12 C13 N5 -178.0(4) . . . . ?
N4 C12 C13 C14 172.3(4) . . . . ?
C11 C12 C13 C14 -4.8(8) . . . . ?
N5 C13 C14 O8 -4.1(6) . . . . ?
C12 C13 C14 O8 -176.3(4) . . . . ?
N5 C13 C14 O7 172.8(4) . . . . ?
C12 C13 C14 O7 0.5(7) . . . . ?
C12 N4 C15 N5 2.3(5) . . . . ?
Ni2 N4 C15 N5 -158.7(4) . . . . ?
C12 N4 C15 C16 -170.6(4) . . . . ?
Ni2 N4 C15 C16 28.4(7) . . . . ?
C13 N5 C15 N4 -2.9(5) . . . . ?
Ni3 N5 C15 N4 159.5(3) . . . . ?
C13 N5 C15 C16 170.6(4) . . . . ?
Ni3 N5 C15 C16 -27.1(4) . . . . ?
C20 N6 C16 C17 -1.8(7) . . . . ?
Ni3 N6 C16 C17 164.5(4) . . . . ?
C20 N6 C16 C15 -173.3(4) . . . . ?
Ni3 N6 C16 C15 -7.0(5) . . . . ?
N4 C15 C16 N6 -163.2(4) . . . . ?
N5 C15 C16 N6 24.2(5) . . . . ?
N4 C15 C16 C17 25.3(7) . . . . ?
N5 C15 C16 C17 -147.3(4) . . . . ?
N6 C16 C17 C18 1.3(7) . . . . ?
C15 C16 C17 C18 172.1(4) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C17 C18 C19 C20 -1.5(9) . . . . ?
C16 N6 C20 C19 0.7(8) . . . . ?
Ni3 N6 C20 C19 -163.6(4) . . . . ?
C18 C19 C20 N6 0.9(9) . . . . ?
C25 N8 C22 C23 1.8(5) . . . . ?
Ni3 N8 C22 C23 -147.0(4) . . . . ?
C25 N8 C22 C21 -176.3(4) . . . . ?
Ni3 N8 C22 C21 35.0(7) . . . . ?
O9 C21 C22 N8 -3.9(7) . . . . ?
O10 C21 C22 N8 175.5(4) . . . . ?
O9 C21 C22 C23 178.5(5) . . . . ?
O10 C21 C22 C23 -2.1(7) . . . . ?
C25 N9 C23 C22 -1.0(5) . . . . ?
Ni4 N9 C23 C22 163.3(3) . . . . ?
C25 N9 C23 C24 179.9(4) . . . . ?
Ni4 N9 C23 C24 -15.9(5) . . . . ?
N8 C22 C23 N9 -0.5(5) . . . . ?
C21 C22 C23 N9 177.4(4) . . . . ?
N8 C22 C23 C24 178.5(5) . . . . ?
C21 C22 C23 C24 -3.6(8) . . . . ?
Ni4 O12 C24 O11 179.2(4) . . . . ?
Ni4 O12 C24 C23 0.8(6) . . . . ?
N9 C23 C24 O11 -167.3(5) . . . . ?
C22 C23 C24 O11 13.8(8) . . . . ?
N9 C23 C24 O12 11.2(7) . . . . ?
C22 C23 C24 O12 -167.8(5) . . . . ?
C22 N8 C25 N9 -2.6(5) . . . . ?
Ni3 N8 C25 N9 157.6(3) . . . . ?
C22 N8 C25 C26 174.9(4) . . . . ?
Ni3 N8 C25 C26 -24.9(5) . . . . ?
C23 N9 C25 N8 2.3(5) . . . . ?
Ni4 N9 C25 N8 -151.2(4) . . . . ?
C23 N9 C25 C26 -175.1(4) . . . . ?
Ni4 N9 C25 C26 31.5(8) . . . . ?
C30 N7 C26 C27 -2.1(7) . . . . ?
Ni3 N7 C26 C27 172.8(3) . . . . ?
C30 N7 C26 C25 -177.2(4) . . . . ?
Ni3 N7 C26 C25 -2.3(5) . . . . ?
N8 C25 C26 N7 19.3(6) . . . . ?
N9 C25 C26 N7 -163.5(4) . . . . ?
N8 C25 C26 C27 -155.7(4) . . . . ?
N9 C25 C26 C27 21.5(7) . . . . ?
N7 C26 C27 C28 2.2(7) . . . . ?
C25 C26 C27 C28 176.9(5) . . . . ?
C26 C27 C28 C29 -0.9(8) . . . . ?
C27 C28 C29 C30 -0.5(8) . . . . ?
C26 N7 C30 C29 0.7(8) . . . . ?
Ni3 N7 C30 C29 -173.4(4) . . . . ?
C28 C29 C30 N7 0.6(9) . . . . ?
C35 N11 C32 C33 -1.2(4) . . . . ?
Ni4 N11 C32 C33 173.1(3) . . . . ?
C35 N11 C32 C31 178.4(4) . . . . ?
Ni4 N11 C32 C31 -7.3(7) . . . . ?
O13 C31 C32 N11 -3.3(8) . . . . ?
O14 C31 C32 N11 177.3(4) . . . . ?
O13 C31 C32 C33 176.2(5) . . . . ?
O14 C31 C32 C33 -3.2(8) . . . . ?
C35 N12 C33 C32 -0.8(4) . . . . ?
Ni1 N12 C33 C32 169.7(3) . . . . ?
C35 N12 C33 C34 178.7(3) . . . . ?
Ni1 N12 C33 C34 -10.8(4) . . . . ?
N11 C32 C33 N12 1.3(5) . . . . ?
C31 C32 C33 N12 -178.3(4) . . . . ?
N11 C32 C33 C34 -178.1(4) . . . . ?
C31 C32 C33 C34 2.3(8) . . . . ?
Ni1 O16 C34 O15 -166.3(4) . . . . ?
Ni1 O16 C34 C33 13.7(5) . . . . ?
N12 C33 C34 O16 -1.0(6) . . . . ?
C32 C33 C34 O16 178.4(4) . . . . ?
N12 C33 C34 O15 179.0(4) . . . . ?
C32 C33 C34 O15 -1.6(7) . . . . ?
C33 N12 C35 N11 0.0(4) . . . . ?
Ni1 N12 C35 N11 -162.4(4) . . . . ?
C33 N12 C35 C36 175.3(4) . . . . ?
Ni1 N12 C35 C36 12.9(8) . . . . ?
C32 N11 C35 N12 0.8(4) . . . . ?
Ni4 N11 C35 N12 -175.5(3) . . . . ?
C32 N11 C35 C36 -175.0(4) . . . . ?
Ni4 N11 C35 C36 8.7(4) . . . . ?
C40 N10 C36 C37 0.5(7) . . . . ?
Ni4 N10 C36 C37 -173.0(4) . . . . ?
C40 N10 C36 C35 174.3(4) . . . . ?
Ni4 N10 C36 C35 0.9(5) . . . . ?
N12 C35 C36 N10 178.2(4) . . . . ?
N11 C35 C36 N10 -6.6(6) . . . . ?
N12 C35 C36 C37 -8.1(7) . . . . ?
N11 C35 C36 C37 167.1(4) . . . . ?
N10 C36 C37 C38 -1.1(8) . . . . ?
C35 C36 C37 C38 -174.4(5) . . . . ?
C36 C37 C38 C39 0.2(9) . . . . ?
C37 C38 C39 C40 1.2(10) . . . . ?
C36 N10 C40 C39 1.0(7) . . . . ?
Ni4 N10 C40 C39 173.7(4) . . . . ?
C38 C39 C40 N10 -1.9(9) . . . . ?
C43 N13 C41 C42 -0.6(8) . . . . ?
Ni1 N13 C41 C42 175.4(5) . . . . ?
N13 C41 C42 C45 -0.5(10) . . . . ?
C41 N13 C43 C44 0.2(7) . . . . ?
Ni1 N13 C43 C44 -175.9(4) . . . . ?
N13 C43 C44 C45 1.4(8) . . . . ?
C43 C44 C45 C42 -2.4(8) . . . . ?
C43 C44 C45 C46 179.8(5) . . . . ?
C41 C42 C45 C44 2.0(9) . . . . ?
C41 C42 C45 C46 179.8(5) . . . . ?
C44 C45 C46 C47 -153.8(6) . . . . ?
C42 C45 C46 C47 28.4(9) . . . . ?
C44 C45 C46 C49 25.9(8) . . . . ?
C42 C45 C46 C49 -151.8(6) . . . . ?
C49 C46 C47 C48 -2.6(10) . . . . ?
C45 C46 C47 C48 177.1(6) . . . . ?
C50 N14 C48 C47 3.2(10) . . . . ?
Ni4 N14 C48 C47 -178.0(6) 2 . . . ?
C46 C47 C48 N14 -0.4(12) . . . . ?
C47 C46 C49 C50 2.8(9) . . . . ?
C45 C46 C49 C50 -177.0(6) . . . . ?
C48 N14 C50 C49 -3.0(9) . . . . ?
Ni4 N14 C50 C49 178.1(5) 2 . . . ?
C46 C49 C50 N14 0.1(10) . . . . ?
C55 N15 C51 C52 2.3(12) . . . . ?
Ni2 N15 C51 C52 177.8(8) . . . . ?
N15 C51 C52 C53 2.5(16) . . . . ?
C51 C52 C53 C54 -10.1(18) . . . . ?
C52 C53 C54 C55 12.2(17) . . . . ?
C53 C54 C55 N15 -7.3(15) . . . . ?
C51 N15 C55 C54 0.3(12) . . . . ?
Ni2 N15 C55 C54 -175.7(8) . . . . ?
