#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007873.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_7007873
loop_
_publ_author_name
'Cotton, F. Albert'
'Chao, Hui'
'Murillo, Carlos A.'
'Wang, Qingsheng'
_publ_section_title
;
 A trimetal chain cocooned by two heptadentate polypyridylamide
 ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5416
_journal_page_last               5422
_journal_paper_doi               10.1039/b612076h
_journal_year                    2006
_chemical_formula_moiety         Ni3(C27H23)2(BC24H20)2,3CH3COCH3
_chemical_formula_sum            'C111 H105 B2 N18 Ni3 O3'
_chemical_formula_weight         1936.88
_chemical_name_common            Ni3(mpeptea)2(BPh4)2,3CH3COCH3
_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                 109.406(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.708(5)
_cell_length_b                   15.112(3)
_cell_length_c                   26.789(5)
_cell_measurement_reflns_used    17222
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.05
_cell_volume                     9816(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart 1000'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            50931
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.9167
_exptl_absorpt_correction_T_min  0.9001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4060
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1214
_refine_ls_number_reflns         17222
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0706P)²+13.5516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                9779
_reflns_number_total             17222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612076h.txt
_cod_data_source_block           cif9
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7007873
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 0.15247(2) 0.41241(4) 0.10348(2) 0.03036(17) Uani 1 1 d . . .
Ni3 Ni 0.30255(2) 0.60246(4) 0.12056(2) 0.03267(17) Uani 1 1 d . . .
Ni2 Ni 0.22707(2) 0.50800(4) 0.11162(2) 0.02789(16) Uani 1 1 d . . .
N1 N 0.24629(16) 0.6606(3) 0.05173(15) 0.0348(10) Uani 1 1 d . . .
N2 N 0.19620(15) 0.5317(2) 0.03816(15) 0.0309(9) Uani 1 1 d . . .
N3 N 0.14723(15) 0.4014(2) 0.02743(16) 0.0340(10) Uani 1 1 d . . .
N4 N 0.10793(17) 0.2605(3) 0.02632(18) 0.0425(11) Uani 1 1 d . . .
N5 N 0.08895(15) 0.3332(2) 0.09641(16) 0.0350(10) Uani 1 1 d . . .
N6 N 0.07214(16) 0.4097(3) 0.16654(19) 0.0444(11) Uani 1 1 d . . .
N7 N 0.16624(15) 0.4386(2) 0.18049(16) 0.0322(9) Uani 1 1 d . . .
N8 N 0.25385(14) 0.4809(2) 0.18417(15) 0.0307(9) Uani 1 1 d . . .
N9 N 0.34130(15) 0.5222(3) 0.18683(15) 0.0338(10) Uani 1 1 d . . .
N10 N 0.21422(16) 0.3150(3) 0.12294(16) 0.0356(10) Uani 1 1 d . . .
N11 N 0.26931(15) 0.4143(3) 0.09827(16) 0.0332(10) Uani 1 1 d . . .
N12 N 0.32395(15) 0.5153(3) 0.07469(16) 0.0364(10) Uani 1 1 d . . .
N13 N 0.36918(18) 0.6307(3) 0.04609(18) 0.0488(12) Uani 1 1 d . . .
N14 N 0.36650(16) 0.6820(3) 0.12858(17) 0.0383(10) Uani 1 1 d . . .
N15 N 0.36244(16) 0.7270(3) 0.21119(16) 0.0448(11) Uani 1 1 d . . .
N16 N 0.27183(15) 0.6758(2) 0.16640(15) 0.0321(9) Uani 1 1 d . . .
N17 N 0.18875(14) 0.6062(2) 0.12590(15) 0.0270(9) Uani 1 1 d . . .
N18 N 0.10701(14) 0.5315(2) 0.08688(15) 0.0302(9) Uani 1 1 d . . .
C1 C 0.1084(3) 0.1705(4) 0.0042(3) 0.0682(19) Uani 1 1 d . . .
H1A H 0.0966 0.1277 0.0253 0.102 Uiso 1 1 calc R . .
H1B H 0.1454 0.1562 0.0049 0.102 Uiso 1 1 calc R . .
H1C H 0.0833 0.1688 -0.0320 0.102 Uiso 1 1 calc R . .
C2 C 0.0260(2) 0.4434(4) 0.1823(3) 0.0675(19) Uani 1 1 d . . .
H2A H -0.0087 0.4232 0.1572 0.101 Uiso 1 1 calc R . .
H2B H 0.0267 0.5076 0.1827 0.101 Uiso 1 1 calc R . .
H2C H 0.0295 0.4216 0.2173 0.101 Uiso 1 1 calc R . .
C3 C 0.3771(3) 0.6636(5) -0.0027(3) 0.085(2) Uani 1 1 d . . .
H3A H 0.3856 0.7263 0.0009 0.128 Uiso 1 1 calc R . .
H3B H 0.3436 0.6542 -0.0325 0.128 Uiso 1 1 calc R . .
H3C H 0.4073 0.6319 -0.0086 0.128 Uiso 1 1 calc R . .
C4 C 0.4004(2) 0.7411(4) 0.2643(2) 0.0672(18) Uani 1 1 d . . .
H4A H 0.4380 0.7390 0.2639 0.101 Uiso 1 1 calc R . .
H4B H 0.3953 0.6952 0.2875 0.101 Uiso 1 1 calc R . .
H4C H 0.3935 0.7985 0.2770 0.101 Uiso 1 1 calc R . .
C11 C 0.2532(2) 0.7455(3) 0.0385(2) 0.0434(13) Uani 1 1 d . . .
H11A H 0.2839 0.7770 0.0602 0.052 Uiso 1 1 calc R . .
C12 C 0.2177(2) 0.7873(4) -0.0046(2) 0.0509(15) Uani 1 1 d . . .
H12A H 0.2246 0.8453 -0.0134 0.061 Uiso 1 1 calc R . .
C13 C 0.1715(2) 0.7415(4) -0.0348(2) 0.0526(15) Uani 1 1 d . . .
H13A H 0.1459 0.7692 -0.0641 0.063 Uiso 1 1 calc R . .
C14 C 0.1629(2) 0.6564(3) -0.0224(2) 0.0427(13) Uani 1 1 d . . .
H14A H 0.1311 0.6255 -0.0427 0.051 Uiso 1 1 calc R . .
C15 C 0.2021(2) 0.6155(3) 0.02116(19) 0.0326(11) Uani 1 1 d . . .
C21 C 0.16822(19) 0.4658(3) 0.0042(2) 0.0344(12) Uani 1 1 d . . .
C22 C 0.1637(2) 0.4592(4) -0.0490(2) 0.0447(13) Uani 1 1 d . . .
H22A H 0.1782 0.5037 -0.0651 0.054 Uiso 1 1 calc R . .
C23 C 0.1381(2) 0.3875(4) -0.0773(2) 0.0537(15) Uani 1 1 d . . .
H23A H 0.1340 0.3832 -0.1134 0.064 Uiso 1 1 calc R . .
C24 C 0.1183(2) 0.3216(4) -0.0536(2) 0.0525(15) Uani 1 1 d . . .
H24A H 0.1009 0.2718 -0.0731 0.063 Uiso 1 1 calc R . .
C25 C 0.1242(2) 0.3293(3) -0.0009(2) 0.0408(13) Uani 1 1 d . . .
C31 C 0.0757(2) 0.2709(3) 0.0583(2) 0.0427(13) Uani 1 1 d . . .
C32 C 0.0297(2) 0.2176(4) 0.0515(3) 0.0600(17) Uani 1 1 d . . .
H32A H 0.0198 0.1742 0.0249 0.072 Uiso 1 1 calc R . .
C33 C -0.0009(3) 0.2294(4) 0.0845(3) 0.0654(18) Uani 1 1 d . . .
H33A H -0.0321 0.1939 0.0799 0.079 Uiso 1 1 calc R . .
C34 C 0.0128(2) 0.2906(4) 0.1231(3) 0.0551(16) Uani 1 1 d . . .
H34A H -0.0082 0.2974 0.1456 0.066 Uiso 1 1 calc R . .
C35 C 0.0588(2) 0.3437(3) 0.1291(2) 0.0399(13) Uani 1 1 d . . .
C41 C 0.1250(2) 0.4352(3) 0.2006(2) 0.0388(13) Uani 1 1 d . . .
C42 C 0.1329(2) 0.4589(3) 0.2522(2) 0.0454(14) Uani 1 1 d . . .
H42A H 0.1040 0.4550 0.2663 0.054 Uiso 1 1 calc R . .
C43 C 0.1841(2) 0.4882(4) 0.2826(2) 0.0514(15) Uani 1 1 d . . .
H43A H 0.1904 0.5040 0.3180 0.062 Uiso 1 1 calc R . .
C44 C 0.2260(2) 0.4949(3) 0.2622(2) 0.0436(13) Uani 1 1 d . . .
H44A H 0.2607 0.5167 0.2831 0.052 Uiso 1 1 calc R . .
C45 C 0.21668(19) 0.4693(3) 0.2106(2) 0.0328(11) Uani 1 1 d . . .
C51 C 0.31007(19) 0.4763(3) 0.2100(2) 0.0362(12) Uani 1 1 d . . .
C52 C 0.3352(2) 0.4229(4) 0.2538(2) 0.0525(15) Uani 1 1 d . . .
H52A H 0.3135 0.3904 0.2696 0.063 Uiso 1 1 calc R . .
C53 C 0.3914(2) 0.4179(5) 0.2738(3) 0.0681(19) Uani 1 1 d . . .
H53A H 0.4086 0.3826 0.3037 0.082 Uiso 1 1 calc R . .
C54 C 0.4231(2) 0.4650(4) 0.2501(3) 0.0618(18) Uani 1 1 d . . .
H54A H 0.4618 0.4623 0.2633 0.074 Uiso 1 1 calc R . .
C55 C 0.39638(19) 0.5150(4) 0.2072(2) 0.0457(14) Uani 1 1 d . . .
H55A H 0.4177 0.5465 0.1907 0.055 Uiso 1 1 calc R . .
C61 C 0.2072(2) 0.2382(4) 0.1443(2) 0.0460(14) Uani 1 1 d . . .
H61A H 0.1721 0.2256 0.1462 0.055 Uiso 1 1 calc R . .
C62 C 0.2480(2) 0.1767(4) 0.1636(2) 0.0561(16) Uani 1 1 d . . .
H62A H 0.2411 0.1231 0.1780 0.067 Uiso 1 1 calc R . .
C63 C 0.2991(2) 0.1953(4) 0.1612(2) 0.0573(16) Uani 1 1 d . . .
H63A H 0.3284 0.1552 0.1749 0.069 Uiso 1 1 calc R . .
C64 C 0.3073(2) 0.2731(3) 0.1386(2) 0.0432(13) Uani 1 1 d . . .
H64A H 0.3423 0.2862 0.1365 0.052 Uiso 1 1 calc R . .
C65 C 0.26418(18) 0.3325(3) 0.1188(2) 0.0339(12) Uani 1 1 d . . .
C71 C 0.30617(19) 0.4313(3) 0.0724(2) 0.0360(12) Uani 1 1 d . . .
C72 C 0.3211(2) 0.3696(4) 0.0411(2) 0.0475(14) Uani 1 1 d . . .
H72A H 0.3072 0.3117 0.0378 0.057 Uiso 1 1 calc R . .
C73 C 0.3562(2) 0.3944(4) 0.0152(2) 0.0570(16) Uani 1 1 d . . .
H73A H 0.3682 0.3523 -0.0044 0.068 Uiso 1 1 calc R . .
C74 C 0.3742(2) 0.4802(4) 0.0175(2) 0.0531(15) Uani 1 1 d . . .
H74A H 0.3982 0.4975 -0.0005 0.064 Uiso 1 1 calc R . .
C75 C 0.3562(2) 0.5402(4) 0.0468(2) 0.0421(13) Uani 1 1 d . . .
C81 C 0.3908(2) 0.6830(4) 0.0909(2) 0.0449(14) Uani 1 1 d . . .
C82 C 0.4356(2) 0.7370(4) 0.0960(3) 0.0582(17) Uani 1 1 d . . .
H82A H 0.4532 0.7370 0.0703 0.070 Uiso 1 1 calc R . .
C83 C 0.4536(2) 0.7901(4) 0.1392(3) 0.0642(18) Uani 1 1 d . . .
H83A H 0.4832 0.8288 0.1425 0.077 Uiso 1 1 calc R . .
C84 C 0.4300(2) 0.7893(4) 0.1783(3) 0.0549(16) Uani 1 1 d . . .
H84A H 0.4435 0.8255 0.2083 0.066 Uiso 1 1 calc R . .
C85 C 0.3857(2) 0.7329(3) 0.1717(2) 0.0418(13) Uani 1 1 d . . .
C91 C 0.3054(2) 0.7275(3) 0.2046(2) 0.0394(13) Uani 1 1 d . . .
C92 C 0.2863(2) 0.7765(3) 0.2377(2) 0.0462(14) Uani 1 1 d . . .
H92A H 0.3098 0.8149 0.2628 0.055 Uiso 1 1 calc R . .
C93 C 0.2313(2) 0.7681(4) 0.2335(2) 0.0471(14) Uani 1 1 d . . .
H93A H 0.2174 0.8007 0.2562 0.057 Uiso 1 1 calc R . .
C94 C 0.1972(2) 0.7128(3) 0.1965(2) 0.0384(12) Uani 1 1 d . . .
H94A H 0.1602 0.7057 0.1944 0.046 Uiso 1 1 calc R . .
C95 C 0.21771(18) 0.6674(3) 0.16207(19) 0.0302(11) Uani 1 1 d . . .
C101 C 0.13273(19) 0.6099(3) 0.10307(18) 0.0287(11) Uani 1 1 d . . .
C102 C 0.1020(2) 0.6876(3) 0.0945(2) 0.0405(13) Uani 1 1 d . . .
H10A H 0.1198 0.7422 0.1049 0.049 Uiso 1 1 calc R . .
C103 C 0.0461(2) 0.6847(4) 0.0709(2) 0.0491(15) Uani 1 1 d . . .
H10B H 0.0253 0.7372 0.0654 0.059 Uiso 1 1 calc R . .
C104 C 0.0200(2) 0.6042(3) 0.0553(2) 0.0459(14) Uani 1 1 d . . .
H10C H -0.0185 0.6004 0.0403 0.055 Uiso 1 1 calc R . .
C105 C 0.05215(19) 0.5313(3) 0.06240(19) 0.0368(12) Uani 1 1 d . . .
H10D H 0.0350 0.4771 0.0494 0.044 Uiso 1 1 calc R . .
B1 B 0.0436(2) 0.9522(4) 0.1762(2) 0.0369(14) Uani 1 1 d . . .
B2 B 0.4065(3) 1.0339(5) 0.3350(3) 0.0513(17) Uani 1 1 d . . .
C111 C 0.0726(2) 0.9360(3) 0.1310(2) 0.0385(12) Uani 1 1 d . . .
C112 C 0.0463(2) 0.9446(3) 0.0769(2) 0.0499(15) Uani 1 1 d . . .
H11B H 0.0081 0.9550 0.0646 0.060 Uiso 1 1 calc R . .
C113 C 0.0733(3) 0.9384(4) 0.0400(2) 0.0556(16) Uani 1 1 d . . .
H11C H 0.0537 0.9445 0.0037 0.067 Uiso 1 1 calc R . .
C114 C 0.1289(3) 0.9235(4) 0.0571(3) 0.0609(17) Uani 1 1 d . . .
H11D H 0.1479 0.9204 0.0326 0.073 Uiso 1 1 calc R . .
C115 C 0.1573(3) 0.9130(4) 0.1105(3) 0.0557(16) Uani 1 1 d . . .
H11E H 0.1955 0.9022 0.1225 0.067 Uiso 1 1 calc R . .
C116 C 0.1289(2) 0.9185(3) 0.1462(2) 0.0451(14) Uani 1 1 d . . .
H11F H 0.1484 0.9101 0.1824 0.054 Uiso 1 1 calc R . .
C121 C -0.0240(2) 0.9470(3) 0.1500(2) 0.0407(13) Uani 1 1 d . . .
C122 C -0.0563(2) 0.8761(3) 0.15370(19) 0.0367(12) Uani 1 1 d . . .
H12B H -0.0386 0.8261 0.1727 0.044 Uiso 1 1 calc R . .
C123 C -0.1135(2) 0.8740(4) 0.1309(2) 0.0460(14) Uani 1 1 d . . .
H12C H -0.1333 0.8238 0.1348 0.055 Uiso 1 1 calc R . .
C124 C -0.1409(2) 0.9460(4) 0.1026(2) 0.0540(16) Uani 1 1 d . . .
H12D H -0.1795 0.9458 0.0873 0.065 Uiso 1 1 calc R . .
C125 C -0.1110(3) 1.0166(4) 0.0974(3) 0.078(2) Uani 1 1 d . . .
H12E H -0.1289 1.0660 0.0778 0.094 Uiso 1 1 calc R . .
C126 C -0.0542(3) 1.0167(4) 0.1207(3) 0.082(2) Uani 1 1 d . . .
H12F H -0.0349 1.0673 0.1164 0.099 Uiso 1 1 calc R . .
C131 C 0.0667(2) 0.8775(3) 0.2231(2) 0.0402(13) Uani 1 1 d . . .
C132 C 0.0678(2) 0.7882(4) 0.2101(3) 0.0510(15) Uani 1 1 d . . .
H13B H 0.0548 0.7718 0.1742 0.061 Uiso 1 1 calc R . .
C133 C 0.0877(2) 0.7222(4) 0.2485(3) 0.0621(18) Uani 1 1 d . . .
H13C H 0.0876 0.6628 0.2379 0.075 Uiso 1 1 calc R . .
C134 C 0.1070(3) 0.7431(6) 0.3009(3) 0.075(2) Uani 1 1 d . . .
H13D H 0.1201 0.6988 0.3266 0.091 Uiso 1 1 calc R . .
C135 C 0.1069(2) 0.8314(6) 0.3153(3) 0.069(2) Uani 1 1 d . . .
H13E H 0.1200 0.8474 0.3512 0.083 Uiso 1 1 calc R . .
C136 C 0.0876(2) 0.8954(4) 0.2770(3) 0.0553(16) Uani 1 1 d . . .
H13F H 0.0887 0.9547 0.2880 0.066 Uiso 1 1 calc R . .
C141 C 0.0602(2) 1.0504(3) 0.2021(2) 0.0402(13) Uani 1 1 d . . .
C142 C 0.0316(2) 1.0890(4) 0.2321(3) 0.0653(19) Uani 1 1 d . . .
H14B H 0.0005 1.0594 0.2347 0.078 Uiso 1 1 calc R . .
C143 C 0.0463(3) 1.1685(4) 0.2582(3) 0.075(2) Uani 1 1 d . . .
H14C H 0.0252 1.1912 0.2779 0.090 Uiso 1 1 calc R . .
C144 C 0.0912(2) 1.2148(4) 0.2558(2) 0.0581(16) Uani 1 1 d . . .
H14D H 0.1020 1.2683 0.2742 0.070 Uiso 1 1 calc R . .
C145 C 0.1196(2) 1.1795(4) 0.2252(2) 0.0518(15) Uani 1 1 d . . .
H14E H 0.1503 1.2101 0.2222 0.062 Uiso 1 1 calc R . .
C146 C 0.1042(2) 1.1001(3) 0.1989(2) 0.0398(13) Uani 1 1 d . . .
H14F H 0.1245 1.0790 0.1778 0.048 Uiso 1 1 calc R . .
C151 C 0.3409(2) 1.0188(4) 0.3265(2) 0.0533(15) Uani 1 1 d . . .
C152 C 0.2988(3) 1.0180(4) 0.2781(3) 0.0649(18) Uani 1 1 d . . .
H15A H 0.3077 1.0264 0.2472 0.078 Uiso 1 1 calc R . .
C153 C 0.2451(3) 1.0054(5) 0.2737(4) 0.094(3) Uani 1 1 d . . .
H15B H 0.2180 1.0061 0.2399 0.112 Uiso 1 1 calc R . .
C154 C 0.2297(3) 0.9921(6) 0.3161(5) 0.105(3) Uani 1 1 d . . .
H15C H 0.1926 0.9807 0.3122 0.126 Uiso 1 1 calc R . .
C155 C 0.2688(3) 0.9955(6) 0.3651(4) 0.117(3) Uani 1 1 d . . .
H15D H 0.2665 0.9401 0.3834 0.141 Uiso 1 1 calc R . .
H15E H 0.2587 1.0434 0.3847 0.141 Uiso 1 1 calc R . .
C156 C 0.3244(3) 1.0079(6) 0.3696(3) 0.094(3) Uani 1 1 d . . .
H15F H 0.3512 1.0087 0.4035 0.113 Uiso 1 1 calc R . .
C161 C 0.4411(2) 0.9420(4) 0.3536(2) 0.0517(15) Uani 1 1 d . . .
C162 C 0.4221(3) 0.8698(5) 0.3738(3) 0.0716(19) Uani 1 1 d . . .
H16A H 0.3865 0.8713 0.3763 0.086 Uiso 1 1 calc R . .
C163 C 0.4542(4) 0.7953(5) 0.3904(3) 0.095(3) Uani 1 1 d . . .
H16B H 0.4402 0.7473 0.4043 0.114 Uiso 1 1 calc R . .
C164 C 0.5061(5) 0.7900(6) 0.3872(3) 0.104(3) Uani 1 1 d . . .
H16C H 0.5270 0.7381 0.3977 0.125 Uiso 1 1 calc R . .
C165 C 0.5276(3) 0.8616(7) 0.3683(3) 0.096(3) Uani 1 1 d . . .
H16D H 0.5635 0.8597 0.3665 0.115 Uiso 1 1 calc R . .
C166 C 0.4950(3) 0.9356(5) 0.3521(3) 0.0704(19) Uani 1 1 d . . .
H16E H 0.5097 0.9843 0.3394 0.084 Uiso 1 1 calc R . .
C171 C 0.4272(2) 1.1080(4) 0.3819(2) 0.0507(15) Uani 1 1 d . . .
C172 C 0.4617(2) 1.0879(4) 0.4327(2) 0.0541(16) Uani 1 1 d . . .
H17A H 0.4775 1.0312 0.4393 0.065 Uiso 1 1 calc R . .
C173 C 0.4737(3) 1.1477(5) 0.4737(3) 0.0641(18) Uani 1 1 d . . .
H17B H 0.4964 1.1304 0.5076 0.077 Uiso 1 1 calc R . .
C174 C 0.4531(3) 1.2319(5) 0.4658(3) 0.076(2) Uani 1 1 d . . .
H17C H 0.4619 1.2730 0.4938 0.091 Uiso 1 1 calc R . .
C175 C 0.4192(3) 1.2548(5) 0.4160(4) 0.078(2) Uani 1 1 d . . .
H17D H 0.4047 1.3124 0.4097 0.093 Uiso 1 1 calc R . .
C176 C 0.4062(2) 1.1944(4) 0.3751(3) 0.0642(18) Uani 1 1 d . . .
H17E H 0.3824 1.2118 0.3416 0.077 Uiso 1 1 calc R . .
C181 C 0.4169(2) 1.0660(5) 0.2799(3) 0.0608(17) Uani 1 1 d . . .
C182 C 0.4055(3) 1.0088(5) 0.2373(3) 0.086(2) Uani 1 1 d . . .
H18A H 0.3900 0.9534 0.2399 0.104 Uiso 1 1 calc R . .
C183 C 0.4160(4) 1.0295(6) 0.1904(3) 0.096(3) Uani 1 1 d . . .
H18B H 0.4076 0.9885 0.1625 0.115 Uiso 1 1 calc R . .
C184 C 0.4380(3) 1.1079(8) 0.1858(4) 0.095(3) Uani 1 1 d . . .
H18C H 0.4450 1.1223 0.1545 0.114 Uiso 1 1 calc R . .
C185 C 0.4500(3) 1.1669(7) 0.2262(4) 0.094(3) Uani 1 1 d . . .
H18D H 0.4651 1.2222 0.2227 0.112 Uiso 1 1 calc R . .
C186 C 0.4401(2) 1.1457(5) 0.2729(3) 0.076(2) Uani 1 1 d . . .
H18E H 0.4495 1.1871 0.3007 0.092 Uiso 1 1 calc R . .
O1 O 0.2927(3) 1.3671(5) 0.3690(3) 0.173(4) Uani 1 1 d D . .
C1S C 0.2701(3) 1.2949(6) 0.3652(4) 0.106(3) Uani 1 1 d D . .
C2S C 0.2496(4) 1.2524(6) 0.3158(4) 0.130(4) Uani 1 1 d D . .
H2SA H 0.2561 1.2894 0.2889 0.196 Uiso 1 1 calc R . .
H2SB H 0.2104 1.2422 0.3071 0.196 Uiso 1 1 calc R . .
H2SC H 0.2684 1.1962 0.3174 0.196 Uiso 1 1 calc R . .
C3S C 0.2659(4) 1.2577(8) 0.4116(4) 0.173(6) Uani 1 1 d D . .
H3SA H 0.2823 1.2975 0.4410 0.260 Uiso 1 1 calc R . .
H3SB H 0.2852 1.2015 0.4184 0.260 Uiso 1 1 calc R . .
H3SC H 0.2274 1.2485 0.4074 0.260 Uiso 1 1 calc R . .
O2 O 0.2632(6) 1.0456(15) 0.0421(9) 0.490(18) Uani 1 1 d D . .
C4S C 0.3098(6) 1.0268(10) 0.0401(5) 0.44(3) Uani 1 1 d D . .
C5S C 0.3487(6) 1.0877(9) 0.0344(6) 0.247(8) Uani 1 1 d D . .
H5SA H 0.3331 1.1468 0.0304 0.370 Uiso 1 1 calc R . .
H5SB H 0.3582 1.0726 0.0033 0.370 Uiso 1 1 calc R . .
H5SC H 0.3815 1.0856 0.0655 0.370 Uiso 1 1 calc R . .
C6S C 0.3244(6) 0.9377(9) 0.0512(8) 0.259(11) Uani 1 1 d D . .
H6SA H 0.2929 0.9049 0.0535 0.389 Uiso 1 1 calc R . .
H6SB H 0.3545 0.9334 0.0845 0.389 Uiso 1 1 calc R . .
H6SC H 0.3360 0.9132 0.0231 0.389 Uiso 1 1 calc R . .
O3 O 0.7316(6) 1.2190(11) 0.1240(6) 0.361(8) Uiso 1 1 d D . .
C7S C 0.7122(6) 1.1433(11) 0.1108(6) 0.273(9) Uiso 1 1 d D . .
C8S C 0.6615(7) 1.1074(12) 0.1086(8) 0.313(11) Uiso 1 1 d D . .
H8SA H 0.6417 1.1496 0.1228 0.469 Uiso 1 1 calc R . .
H8SB H 0.6675 1.0534 0.1292 0.469 Uiso 1 1 calc R . .
H8SC H 0.6400 1.0944 0.0721 0.469 Uiso 1 1 calc R . .
C9S C 0.7465(7) 1.0894(12) 0.0931(8) 0.307(10) Uiso 1 1 d D . .
H9SA H 0.7807 1.1204 0.0969 0.460 Uiso 1 1 calc R . .
H9SB H 0.7282 1.0748 0.0561 0.460 Uiso 1 1 calc R . .
H9SC H 0.7546 1.0354 0.1139 0.460 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 N3 94.46(16) . . ?
N5 Ni1 N7 94.33(16) . . ?
N3 Ni1 N7 171.08(16) . . ?
N5 Ni1 N10 97.54(15) . . ?
N3 Ni1 N10 89.08(15) . . ?
N7 Ni1 N10 91.30(15) . . ?
N5 Ni1 N18 96.53(15) . . ?
N3 Ni1 N18 90.63(15) . . ?
N7 Ni1 N18 86.83(15) . . ?
N10 Ni1 N18 165.91(15) . . ?
N5 Ni1 Ni2 179.25(12) . . ?
N3 Ni1 Ni2 85.55(11) . . ?
N7 Ni1 Ni2 85.64(11) . . ?
N10 Ni1 Ni2 83.21(11) . . ?
N18 Ni1 Ni2 82.72(10) . . ?
N14 Ni3 N12 94.48(17) . . ?
N14 Ni3 N16 94.56(16) . . ?
N12 Ni3 N16 170.90(16) . . ?
N14 Ni3 N9 96.58(15) . . ?
N12 Ni3 N9 89.38(16) . . ?
N16 Ni3 N9 88.52(15) . . ?
N14 Ni3 N1 98.28(16) . . ?
N12 Ni3 N1 89.18(16) . . ?
N16 Ni3 N1 90.58(15) . . ?
N9 Ni3 N1 165.13(15) . . ?
N14 Ni3 Ni2 179.65(13) . . ?
N12 Ni3 Ni2 85.65(11) . . ?
N16 Ni3 Ni2 85.31(11) . . ?
N9 Ni3 Ni2 83.09(10) . . ?
N1 Ni3 Ni2 82.04(11) . . ?
N8 Ni2 N17 89.91(16) . . ?
N8 Ni2 N11 89.78(17) . . ?
N17 Ni2 N11 176.46(16) . . ?
N8 Ni2 N2 176.61(16) . . ?
N17 Ni2 N2 89.74(16) . . ?
N11 Ni2 N2 90.78(16) . . ?
N8 Ni2 Ni1 88.22(11) . . ?
N17 Ni2 Ni1 92.12(11) . . ?
N11 Ni2 Ni1 91.39(12) . . ?
N2 Ni2 Ni1 88.42(12) . . ?
N8 Ni2 Ni3 91.19(11) . . ?
N17 Ni2 Ni3 88.34(11) . . ?
N11 Ni2 Ni3 88.15(12) . . ?
N2 Ni2 Ni3 92.17(12) . . ?
Ni1 Ni2 Ni3 179.26(4) . . ?
C15 N1 C11 118.5(4) . . ?
C15 N1 Ni3 121.0(3) . . ?
C11 N1 Ni3 120.5(4) . . ?
C15 N2 C21 122.6(4) . . ?
C15 N2 Ni2 117.7(3) . . ?
C21 N2 Ni2 119.7(3) . . ?
C25 N3 C21 119.2(4) . . ?
C25 N3 Ni1 120.6(3) . . ?
C21 N3 Ni1 120.2(3) . . ?
C31 N4 C25 125.3(4) . . ?
C31 N4 C1 115.8(4) . . ?
C25 N4 C1 115.2(5) . . ?
C31 N5 C35 121.0(4) . . ?
C31 N5 Ni1 119.2(3) . . ?
C35 N5 Ni1 119.8(3) . . ?
C35 N6 C41 128.4(4) . . ?
C35 N6 C2 115.4(4) . . ?
C41 N6 C2 114.4(5) . . ?
C41 N7 C45 120.0(4) . . ?
C41 N7 Ni1 120.7(3) . . ?
C45 N7 Ni1 118.9(3) . . ?
C45 N8 C51 121.7(4) . . ?
C45 N8 Ni2 118.8(3) . . ?
C51 N8 Ni2 119.5(3) . . ?
C55 N9 C51 118.5(4) . . ?
C55 N9 Ni3 121.9(3) . . ?
C51 N9 Ni3 119.6(3) . . ?
C61 N10 C65 118.3(4) . . ?
C61 N10 Ni1 121.2(3) . . ?
C65 N10 Ni1 120.2(3) . . ?
C71 N11 C65 123.0(4) . . ?
C71 N11 Ni2 119.5(3) . . ?
C65 N11 Ni2 117.3(3) . . ?
C75 N12 C71 120.2(4) . . ?
C75 N12 Ni3 120.3(3) . . ?
C71 N12 Ni3 119.4(3) . . ?
C81 N13 C75 124.6(5) . . ?
C81 N13 C3 116.2(5) . . ?
C75 N13 C3 116.2(5) . . ?
C85 N14 C81 120.6(4) . . ?
C85 N14 Ni3 119.6(3) . . ?
C81 N14 Ni3 119.7(4) . . ?
C85 N15 C91 126.6(4) . . ?
C85 N15 C4 114.9(4) . . ?
C91 N15 C4 117.0(5) . . ?
C91 N16 C95 119.8(4) . . ?
C91 N16 Ni3 120.2(3) . . ?
C95 N16 Ni3 119.7(3) . . ?
C101 N17 C95 122.3(4) . . ?
C101 N17 Ni2 119.0(3) . . ?
C95 N17 Ni2 118.5(3) . . ?
C105 N18 C101 118.7(4) . . ?
C105 N18 Ni1 121.2(3) . . ?
C101 N18 Ni1 120.0(3) . . ?
N4 C1 H1A 109.5 . . ?
N4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N6 C2 H2A 109.5 . . ?
N6 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N6 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N13 C3 H3A 109.5 . . ?
N13 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N13 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N15 C4 H4A 109.5 . . ?
N15 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N15 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C11 C12 123.3(5) . . ?
N1 C11 H11A 118.4 . . ?
C12 C11 H11A 118.4 . . ?
C11 C12 C13 117.8(5) . . ?
C11 C12 H12A 121.1 . . ?
C13 C12 H12A 121.1 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 119.0(5) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
N1 C15 N2 115.5(4) . . ?
N1 C15 C14 120.7(4) . . ?
N2 C15 C14 123.6(4) . . ?
N3 C21 N2 114.5(4) . . ?
N3 C21 C22 120.4(5) . . ?
N2 C21 C22 125.0(5) . . ?
C23 C22 C21 119.1(5) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C23 C24 C25 119.0(5) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
N3 C25 C24 121.7(5) . . ?
N3 C25 N4 117.0(5) . . ?
C24 C25 N4 121.2(5) . . ?
N5 C31 N4 119.7(4) . . ?
N5 C31 C32 119.6(5) . . ?
N4 C31 C32 120.7(5) . . ?
C33 C32 C31 118.9(6) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C34 C33 C32 121.5(6) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C33 C34 C35 118.8(6) . . ?
C33 C34 H34A 120.6 . . ?
C35 C34 H34A 120.6 . . ?
N5 C35 N6 119.8(4) . . ?
N5 C35 C34 120.1(5) . . ?
N6 C35 C34 120.0(5) . . ?
N7 C41 C42 121.4(5) . . ?
N7 C41 N6 118.1(5) . . ?
C42 C41 N6 120.4(5) . . ?
C43 C42 C41 118.2(5) . . ?
C43 C42 H42A 120.9 . . ?
C41 C42 H42A 120.9 . . ?
C44 C43 C42 121.2(5) . . ?
C44 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C43 C44 C45 118.8(5) . . ?
C43 C44 H44A 120.6 . . ?
C45 C44 H44A 120.6 . . ?
N7 C45 N8 115.2(4) . . ?
N7 C45 C44 120.3(4) . . ?
N8 C45 C44 124.1(4) . . ?
N9 C51 N8 115.2(4) . . ?
N9 C51 C52 120.2(4) . . ?
N8 C51 C52 124.4(5) . . ?
C53 C52 C51 119.6(5) . . ?
C53 C52 H52A 120.2 . . ?
C51 C52 H52A 120.2 . . ?
C52 C53 C54 120.0(6) . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C55 C54 C53 117.8(5) . . ?
C55 C54 H54A 121.1 . . ?
C53 C54 H54A 121.1 . . ?
N9 C55 C54 123.9(5) . . ?
N9 C55 H55A 118.1 . . ?
C54 C55 H55A 118.1 . . ?
N10 C61 C62 123.9(5) . . ?
N10 C61 H61A 118.0 . . ?
C62 C61 H61A 118.0 . . ?
C63 C62 C61 118.1(5) . . ?
C63 C62 H62A 120.9 . . ?
C61 C62 H62A 120.9 . . ?
C62 C63 C64 119.3(5) . . ?
C62 C63 H63A 120.4 . . ?
C64 C63 H63A 120.4 . . ?
C63 C64 C65 120.2(5) . . ?
C63 C64 H64A 119.9 . . ?
C65 C64 H64A 119.9 . . ?
N10 C65 N11 115.4(4) . . ?
N10 C65 C64 120.1(5) . . ?
N11 C65 C64 124.3(4) . . ?
N12 C71 N11 115.8(4) . . ?
N12 C71 C72 120.2(5) . . ?
N11 C71 C72 123.7(5) . . ?
C73 C72 C71 119.1(5) . . ?
C73 C72 H72A 120.5 . . ?
C71 C72 H72A 120.5 . . ?
C72 C73 C74 120.7(5) . . ?
C72 C73 H73A 119.7 . . ?
C74 C73 H73A 119.7 . . ?
C73 C74 C75 118.4(5) . . ?
C73 C74 H74A 120.8 . . ?
C75 C74 H74A 120.8 . . ?
N12 C75 C74 121.3(5) . . ?
N12 C75 N13 118.2(4) . . ?
C74 C75 N13 120.5(5) . . ?
N14 C81 C82 120.6(5) . . ?
N14 C81 N13 119.2(4) . . ?
C82 C81 N13 120.2(5) . . ?
C83 C82 C81 118.1(6) . . ?
C83 C82 H82A 120.9 . . ?
C81 C82 H82A 120.9 . . ?
C82 C83 C84 122.2(5) . . ?
C82 C83 H83A 118.9 . . ?
C84 C83 H83A 118.9 . . ?
C83 C84 C85 117.5(6) . . ?
C83 C84 H84A 121.2 . . ?
C85 C84 H84A 121.2 . . ?
N14 C85 N15 119.7(4) . . ?
N14 C85 C84 120.9(5) . . ?
N15 C85 C84 119.3(5) . . ?
N16 C91 C92 122.0(5) . . ?
N16 C91 N15 117.8(5) . . ?
C92 C91 N15 120.2(5) . . ?
C91 C92 C93 118.3(5) . . ?
C91 C92 H92A 120.8 . . ?
C93 C92 H92A 120.8 . . ?
C94 C93 C92 120.4(5) . . ?
C94 C93 H93A 119.8 . . ?
C92 C93 H93A 119.8 . . ?
C93 C94 C95 119.3(5) . . ?
C93 C94 H94A 120.3 . . ?
C95 C94 H94A 120.3 . . ?
N16 C95 N17 115.0(4) . . ?
N16 C95 C94 120.0(4) . . ?
N17 C95 C94 124.6(4) . . ?
N18 C101 N17 115.9(4) . . ?
N18 C101 C102 119.7(4) . . ?
N17 C101 C102 124.4(4) . . ?
C103 C102 C101 120.1(5) . . ?
C103 C102 H10A 120.0 . . ?
C101 C102 H10A 120.0 . . ?
C102 C103 C104 119.8(5) . . ?
C102 C103 H10B 120.1 . . ?
C104 C103 H10B 120.1 . . ?
C105 C104 C103 117.6(5) . . ?
C105 C104 H10C 121.2 . . ?
C103 C104 H10C 121.2 . . ?
N18 C105 C104 124.0(5) . . ?
N18 C105 H10D 118.0 . . ?
C104 C105 H10D 118.0 . . ?
C141 B1 C111 109.4(4) . . ?
C141 B1 C131 108.8(4) . . ?
C111 B1 C131 109.0(4) . . ?
C141 B1 C121 108.3(4) . . ?
C111 B1 C121 110.7(4) . . ?
C131 B1 C121 110.7(4) . . ?
C171 B2 C161 110.1(5) . . ?
C171 B2 C151 105.1(5) . . ?
C161 B2 C151 110.8(5) . . ?
C171 B2 C181 112.1(5) . . ?
C161 B2 C181 106.6(5) . . ?
C151 B2 C181 112.2(5) . . ?
C112 C111 C116 115.2(5) . . ?
C112 C111 B1 125.0(5) . . ?
C116 C111 B1 119.6(5) . . ?
C111 C112 C113 123.4(6) . . ?
C111 C112 H11B 118.3 . . ?
C113 C112 H11B 118.3 . . ?
C114 C113 C112 119.1(6) . . ?
C114 C113 H11C 120.4 . . ?
C112 C113 H11C 120.4 . . ?
C113 C114 C115 120.1(6) . . ?
C113 C114 H11D 120.0 . . ?
C115 C114 H11D 120.0 . . ?
C114 C115 C116 119.2(6) . . ?
C114 C115 H11E 120.4 . . ?
C116 C115 H11E 120.4 . . ?
C115 C116 C111 122.9(6) . . ?
C115 C116 H11F 118.5 . . ?
C111 C116 H11F 118.5 . . ?
C122 C121 C126 113.2(5) . . ?
C122 C121 B1 125.5(5) . . ?
C126 C121 B1 121.2(5) . . ?
C121 C122 C123 123.9(5) . . ?
C121 C122 H12B 118.1 . . ?
C123 C122 H12B 118.1 . . ?
C124 C123 C122 119.8(5) . . ?
C124 C123 H12C 120.1 . . ?
C122 C123 H12C 120.1 . . ?
C125 C124 C123 118.5(5) . . ?
C125 C124 H12D 120.8 . . ?
C123 C124 H12D 120.8 . . ?
C124 C125 C126 120.3(6) . . ?
C124 C125 H12E 119.8 . . ?
C126 C125 H12E 119.8 . . ?
C125 C126 C121 124.3(6) . . ?
C125 C126 H12F 117.9 . . ?
C121 C126 H12F 117.9 . . ?
C136 C131 C132 114.5(5) . . ?
C136 C131 B1 125.2(5) . . ?
C132 C131 B1 120.3(5) . . ?
C131 C132 C133 122.5(6) . . ?
C131 C132 H13B 118.8 . . ?
C133 C132 H13B 118.8 . . ?
C134 C133 C132 120.7(6) . . ?
C134 C133 H13C 119.7 . . ?
C132 C133 H13C 119.7 . . ?
C133 C134 C135 118.4(7) . . ?
C133 C134 H13D 120.8 . . ?
C135 C134 H13D 120.8 . . ?
C136 C135 C134 120.0(7) . . ?
C136 C135 H13E 120.0 . . ?
C134 C135 H13E 120.0 . . ?
C135 C136 C131 123.8(6) . . ?
C135 C136 H13F 118.1 . . ?
C131 C136 H13F 118.1 . . ?
C142 C141 C146 114.3(5) . . ?
C142 C141 B1 121.0(5) . . ?
C146 C141 B1 124.7(4) . . ?
C143 C142 C141 123.5(5) . . ?
C143 C142 H14B 118.3 . . ?
C141 C142 H14B 118.3 . . ?
C144 C143 C142 121.1(6) . . ?
C144 C143 H14C 119.5 . . ?
C142 C143 H14C 119.5 . . ?
C143 C144 C145 116.9(6) . . ?
C143 C144 H14D 121.5 . . ?
C145 C144 H14D 121.5 . . ?
C144 C145 C146 121.5(5) . . ?
C144 C145 H14E 119.2 . . ?
C146 C145 H14E 119.2 . . ?
C145 C146 C141 122.6(5) . . ?
C145 C146 H14F 118.7 . . ?
C141 C146 H14F 118.7 . . ?
C156 C151 C152 115.1(6) . . ?
C156 C151 B2 119.5(6) . . ?
C152 C151 B2 125.4(6) . . ?
C153 C152 C151 122.6(7) . . ?
C153 C152 H15A 118.7 . . ?
C151 C152 H15A 118.7 . . ?
C154 C153 C152 121.7(8) . . ?
C154 C153 H15B 119.1 . . ?
C152 C153 H15B 119.1 . . ?
C153 C154 C155 118.8(8) . . ?
C153 C154 H15C 120.6 . . ?
C155 C154 H15C 120.6 . . ?
C154 C155 C156 119.3(9) . . ?
C154 C155 H15D 107.5 . . ?
C156 C155 H15D 107.5 . . ?
C154 C155 H15E 107.5 . . ?
C156 C155 H15E 107.5 . . ?
H15D C155 H15E 107.0 . . ?
C151 C156 C155 122.5(8) . . ?
C151 C156 H15F 118.8 . . ?
C155 C156 H15F 118.8 . . ?
C162 C161 C166 116.1(6) . . ?
C162 C161 B2 124.2(6) . . ?
C166 C161 B2 119.6(6) . . ?
C161 C162 C163 121.3(7) . . ?
C161 C162 H16A 119.3 . . ?
C163 C162 H16A 119.3 . . ?
C164 C163 C162 121.3(9) . . ?
C164 C163 H16B 119.4 . . ?
C162 C163 H16B 119.4 . . ?
C163 C164 C165 119.6(8) . . ?
C163 C164 H16C 120.2 . . ?
C165 C164 H16C 120.2 . . ?
C166 C165 C164 118.2(8) . . ?
C166 C165 H16D 120.9 . . ?
C164 C165 H16D 120.9 . . ?
C165 C166 C161 123.4(7) . . ?
C165 C166 H16E 118.3 . . ?
C161 C166 H16E 118.3 . . ?
C172 C171 C176 115.1(6) . . ?
C172 C171 B2 122.8(5) . . ?
C176 C171 B2 121.7(6) . . ?
C173 C172 C171 122.6(6) . . ?
C173 C172 H17A 118.7 . . ?
C171 C172 H17A 118.7 . . ?
C174 C173 C172 121.1(7) . . ?
C174 C173 H17B 119.4 . . ?
C172 C173 H17B 119.5 . . ?
C173 C174 C175 118.1(7) . . ?
C173 C174 H17C 120.9 . . ?
C175 C174 H17C 120.9 . . ?
C174 C175 C176 120.9(7) . . ?
C174 C175 H17D 119.5 . . ?
C176 C175 H17D 119.5 . . ?
C175 C176 C171 122.1(7) . . ?
C175 C176 H17E 118.9 . . ?
C171 C176 H17E 118.9 . . ?
C182 C181 C186 114.6(7) . . ?
C182 C181 B2 119.9(6) . . ?
C186 C181 B2 125.3(6) . . ?
C181 C182 C183 123.2(8) . . ?
C181 C182 H18A 118.4 . . ?
C183 C182 H18A 118.4 . . ?
C184 C183 C182 119.5(9) . . ?
C184 C183 H18B 120.2 . . ?
C182 C183 H18B 120.2 . . ?
C183 C184 C185 120.0(9) . . ?
C183 C184 H18C 120.0 . . ?
C185 C184 H18C 120.0 . . ?
C184 C185 C186 120.3(9) . . ?
C184 C185 H18D 119.9 . . ?
C186 C185 H18D 119.9 . . ?
C181 C186 C185 122.4(8) . . ?
C181 C186 H18E 118.8 . . ?
C185 C186 H18E 118.8 . . ?
O1 C1S C3S 117.1(9) . . ?
O1 C1S C2S 120.4(9) . . ?
C3S C1S C2S 122.5(9) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O2 C4S C6S 113.8(13) . . ?
O2 C4S C5S 125.7(13) . . ?
C6S C4S C5S 120.1(11) . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C4S C6S H6SA 109.5 . . ?
C4S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C4S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O3 C7S C8S 130.3(14) . . ?
O3 C7S C9S 113.1(13) . . ?
C8S C7S C9S 116.5(13) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C7S C9S H9SA 109.5 . . ?
C7S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
C7S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
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 1.982(4) . ?
Ni1 N3 2.004(4) . ?
Ni1 N7 2.013(4) . ?
Ni1 N10 2.100(4) . ?
Ni1 N18 2.111(4) . ?
Ni1 Ni2 2.3527(9) . ?
Ni3 N14 1.990(4) . ?
Ni3 N12 1.999(4) . ?
Ni3 N16 2.001(4) . ?
Ni3 N9 2.107(4) . ?
Ni3 N1 2.119(4) . ?
Ni3 Ni2 2.3560(9) . ?
Ni2 N8 1.879(4) . ?
Ni2 N17 1.889(4) . ?
Ni2 N11 1.890(4) . ?
Ni2 N2 1.895(4) . ?
N1 C15 1.344(6) . ?
N1 C11 1.358(6) . ?
N2 C15 1.372(6) . ?
N2 C21 1.379(6) . ?
N3 C25 1.347(6) . ?
N3 C21 1.359(6) . ?
N4 C31 1.385(7) . ?
N4 C25 1.411(7) . ?
N4 C1 1.485(6) . ?
N5 C31 1.347(6) . ?
N5 C35 1.359(6) . ?
N6 C35 1.374(7) . ?
N6 C41 1.416(6) . ?
N6 C2 1.477(6) . ?
N7 C41 1.339(6) . ?
N7 C45 1.361(6) . ?
N8 C45 1.377(6) . ?
N8 C51 1.381(6) . ?
N9 C55 1.342(6) . ?
N9 C51 1.357(6) . ?
N10 C61 1.331(6) . ?
N10 C65 1.351(6) . ?
N11 C71 1.372(6) . ?
N11 C65 1.377(6) . ?
N12 C75 1.342(6) . ?
N12 C71 1.344(6) . ?
N13 C81 1.390(7) . ?
N13 C75 1.409(7) . ?
N13 C3 1.474(7) . ?
N14 C85 1.338(6) . ?
N14 C81 1.352(6) . ?
N15 C85 1.379(7) . ?
N15 C91 1.417(6) . ?
N15 C4 1.449(7) . ?
N16 C91 1.347(6) . ?
N16 C95 1.363(6) . ?
N17 C101 1.366(6) . ?
N17 C95 1.367(6) . ?
N18 C105 1.343(6) . ?
N18 C101 1.355(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C11 C12 1.365(7) . ?
C11 H11A 0.9400 . ?
C12 C13 1.380(8) . ?
C12 H12A 0.9400 . ?
C13 C14 1.366(7) . ?
C13 H13A 0.9400 . ?
C14 C15 1.406(7) . ?
C14 H14A 0.9400 . ?
C21 C22 1.394(7) . ?
C22 C23 1.361(7) . ?
C22 H22A 0.9400 . ?
C23 C24 1.366(8) . ?
C23 H23A 0.9400 . ?
C24 C25 1.374(7) . ?
C24 H24A 0.9400 . ?
C31 C32 1.391(7) . ?
C32 C33 1.376(8) . ?
C32 H32A 0.9400 . ?
C33 C34 1.344(8) . ?
C33 H33A 0.9400 . ?
C34 C35 1.392(7) . ?
C34 H34A 0.9400 . ?
C41 C42 1.378(7) . ?
C42 C43 1.369(7) . ?
C42 H42A 0.9400 . ?
C43 C44 1.364(7) . ?
C43 H43A 0.9400 . ?
C44 C45 1.378(7) . ?
C44 H44A 0.9400 . ?
C51 C52 1.394(7) . ?
C52 C53 1.367(7) . ?
C52 H52A 0.9400 . ?
C53 C54 1.383(8) . ?
C53 H53A 0.9400 . ?
C54 C55 1.357(7) . ?
C54 H54A 0.9400 . ?
C55 H55A 0.9400 . ?
C61 C62 1.368(7) . ?
C61 H61A 0.9400 . ?
C62 C63 1.366(8) . ?
C62 H62A 0.9400 . ?
C63 C64 1.369(7) . ?
C63 H63A 0.9400 . ?
C64 C65 1.388(6) . ?
C64 H64A 0.9400 . ?
C71 C72 1.390(7) . ?
C72 C73 1.358(7) . ?
C72 H72A 0.9400 . ?
C73 C74 1.371(8) . ?
C73 H73A 0.9400 . ?
C74 C75 1.376(7) . ?
C74 H74A 0.9400 . ?
C81 C82 1.381(7) . ?
C82 C83 1.356(8) . ?
C82 H82A 0.9400 . ?
C83 C84 1.373(8) . ?
C83 H83A 0.9400 . ?
C84 C85 1.388(7) . ?
C84 H84A 0.9400 . ?
C91 C92 1.367(7) . ?
C92 C93 1.385(7) . ?
C92 H92A 0.9400 . ?
C93 C94 1.369(7) . ?
C93 H93A 0.9400 . ?
C94 C95 1.386(6) . ?
C94 H94A 0.9400 . ?
C101 C102 1.391(6) . ?
C102 C103 1.367(7) . ?
C102 H10A 0.9400 . ?
C103 C104 1.384(7) . ?
C103 H10B 0.9400 . ?
C104 C105 1.352(7) . ?
C104 H10C 0.9400 . ?
C105 H10D 0.9400 . ?
B1 C141 1.633(8) . ?
B1 C111 1.639(8) . ?
B1 C131 1.646(8) . ?
B1 C121 1.647(7) . ?
B2 C171 1.634(9) . ?
B2 C161 1.635(9) . ?
B2 C151 1.641(8) . ?
B2 C181 1.660(9) . ?
C111 C112 1.385(7) . ?
C111 C116 1.391(7) . ?
C112 C113 1.389(8) . ?
C112 H11B 0.9400 . ?
C113 C114 1.366(8) . ?
C113 H11C 0.9400 . ?
C114 C115 1.382(8) . ?
C114 H11D 0.9400 . ?
C115 C116 1.387(7) . ?
C115 H11E 0.9400 . ?
C116 H11F 0.9400 . ?
C121 C122 1.379(7) . ?
C121 C126 1.386(7) . ?
C122 C123 1.393(7) . ?
C122 H12B 0.9400 . ?
C123 C124 1.378(8) . ?
C123 H12C 0.9400 . ?
C124 C125 1.348(8) . ?
C124 H12D 0.9400 . ?
C125 C126 1.385(8) . ?
C125 H12E 0.9400 . ?
C126 H12F 0.9400 . ?
C131 C136 1.389(8) . ?
C131 C132 1.396(7) . ?
C132 C133 1.402(8) . ?
C132 H13B 0.9400 . ?
C133 C134 1.361(9) . ?
C133 H13C 0.9400 . ?
C134 C135 1.390(10) . ?
C134 H13D 0.9400 . ?
C135 C136 1.377(8) . ?
C135 H13E 0.9400 . ?
C136 H13F 0.9400 . ?
C141 C142 1.384(7) . ?
C141 C146 1.386(7) . ?
C142 C143 1.378(8) . ?
C142 H14B 0.9400 . ?
C143 C144 1.369(8) . ?
C143 H14C 0.9400 . ?
C144 C145 1.373(7) . ?
C144 H14D 0.9400 . ?
C145 C146 1.382(7) . ?
C145 H14E 0.9400 . ?
C146 H14F 0.9400 . ?
C151 C156 1.366(9) . ?
C151 C152 1.384(8) . ?
C152 C153 1.360(10) . ?
C152 H15A 0.9400 . ?
C153 C154 1.335(12) . ?
C153 H15B 0.9400 . ?
C154 C155 1.365(12) . ?
C154 H15C 0.9400 . ?
C155 C156 1.405(9) . ?
C155 H15D 0.9800 . ?
C155 H15E 0.9800 . ?
C156 H15F 0.9400 . ?
C161 C162 1.379(8) . ?
C161 C166 1.403(8) . ?
C162 C163 1.380(10) . ?
C162 H16A 0.9400 . ?
C163 C164 1.368(12) . ?
C163 H16B 0.9400 . ?
C164 C165 1.385(12) . ?
C164 H16C 0.9400 . ?
C165 C166 1.379(10) . ?
C165 H16D 0.9400 . ?
C166 H16E 0.9400 . ?
C171 C172 1.388(8) . ?
C171 C176 1.402(8) . ?
C172 C173 1.376(8) . ?
C172 H17A 0.9400 . ?
C173 C174 1.367(9) . ?
C173 H17B 0.9400 . ?
C174 C175 1.374(10) . ?
C174 H17C 0.9400 . ?
C175 C176 1.379(9) . ?
C175 H17D 0.9400 . ?
C176 H17E 0.9400 . ?
C181 C182 1.382(9) . ?
C181 C186 1.384(9) . ?
C182 C183 1.406(10) . ?
C182 H18A 0.9400 . ?
C183 C184 1.336(11) . ?
C183 H18B 0.9400 . ?
C184 C185 1.356(11) . ?
C184 H18C 0.9400 . ?
C185 C186 1.395(10) . ?
C185 H18D 0.9400 . ?
C186 H18E 0.9400 . ?
O1 C1S 1.225(9) . ?
C1S C3S 1.401(8) . ?
C1S C2S 1.404(7) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C2S H2SC 0.9700 . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C3S H3SC 0.9700 . ?
O2 C4S 1.249(12) . ?
C4S C6S 1.403(9) . ?
C4S C5S 1.404(9) . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C5S H5SC 0.9700 . ?
C6S H6SA 0.9700 . ?
C6S H6SB 0.9700 . ?
C6S H6SC 0.9700 . ?
O3 C7S 1.250(11) . ?
C7S C8S 1.395(9) . ?
C7S C9S 1.396(9) . ?
C8S H8SA 0.9700 . ?
C8S H8SB 0.9700 . ?
C8S H8SC 0.9700 . ?
C9S H9SA 0.9700 . ?
C9S H9SB 0.9700 . ?
C9S H9SC 0.9700 . ?
