#------------------------------------------------------------------------------
#$Date: 2018-09-03 19:38:49 +0300 (Mon, 03 Sep 2018) $
#$Revision: 210357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/15/7001596.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_7001596
loop_
_publ_author_name
'Hilfiger, Matthew G.'
'Zhao, Hanhua'
'Prosvirin, Andrey'
'Wernsdorfer, Wolfgang'
'Dunbar, Kim R.'
_publ_section_title
;
 Molecules based on M(v) (M = Mo, W) and Ni(ii) ions: a new class of
 trigonal bipyramidal cluster and confirmation of SMM behavior for the
 pentadecanuclear molecule
 {NiII[NiII(tmphen)(MeOH)]6[Ni(H2O)3]2[μ-CN]30[WV(CN)3]6}
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5155
_journal_page_last               5163
_journal_paper_doi               10.1039/b903691a
_journal_year                    2009
_chemical_formula_sum            'C120 H132 N28 Ni3 O10 W2'
_chemical_formula_weight         2670.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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                 116.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.859(6)
_cell_length_b                   16.435(3)
_cell_length_c                   28.926(6)
_cell_measurement_temperature    110(2)
_cell_volume                     13599(6)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'profile data from 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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            117802
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.439
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1495
_refine_ls_number_reflns         30969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.168
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0844P)²+102.3046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                24826
_reflns_number_total             30969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903691a.txt
_cod_data_source_block           c:\comp1.cif
_cod_depositor_comments
;

2018-07-21
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            3
_cod_original_cell_volume        13599(5)
_cod_database_code               7001596
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
W1 W 0.328462(8) 0.700492(14) 0.723800(9) 0.01602(7) Uani 1 1 d . . .
W2 W 0.204644(8) 0.338242(15) 0.552039(9) 0.01838(7) Uani 1 1 d . . .
Ni1 Ni 0.32219(3) 0.38356(5) 0.74823(3) 0.01555(15) Uani 1 1 d . . .
Ni2 Ni 0.33579(3) 0.54823(5) 0.56601(3) 0.01634(15) Uani 1 1 d . . .
Ni3 Ni 0.15555(3) 0.63295(5) 0.58688(3) 0.01999(17) Uani 1 1 d . . .
N2 N 0.33859(17) 0.5874(3) 0.6345(2) 0.0180(10) Uani 1 1 d . . .
C13 C 0.1525(3) 0.2501(5) 0.5083(3) 0.0384(18) Uani 1 1 d . . .
N9 N 0.28466(18) 0.3815(3) 0.6694(2) 0.0187(10) Uani 1 1 d . . .
N3 N 0.22322(19) 0.6508(3) 0.6367(2) 0.0220(11) Uani 1 1 d . . .
N19 N 0.34907(17) 0.3759(3) 0.82818(19) 0.0187(10) Uani 1 1 d . . .
N1 N 0.32647(18) 0.5064(3) 0.7505(2) 0.0213(11) Uani 1 1 d . . .
N11 N 0.16816(18) 0.5097(3) 0.5824(2) 0.0211(11) Uani 1 1 d . . .
N23 N 0.32895(18) 0.5284(3) 0.4915(2) 0.0196(10) Uani 1 1 d . . .
N26 N 0.1431(2) 0.7601(4) 0.5819(3) 0.0339(14) Uani 1 1 d . . .
N25 N 0.16365(19) 0.6635(4) 0.5210(2) 0.0255(12) Uani 1 1 d . . .
N22 N 0.40068(18) 0.6034(3) 0.5875(2) 0.0192(10) Uani 1 1 d . . .
N21 N 0.38059(18) 0.4485(3) 0.5945(2) 0.0195(10) Uani 1 1 d . . .
C50 C 0.4014(2) 0.3067(4) 0.6101(2) 0.0249(14) Uani 1 1 d . . .
N10 N 0.27672(17) 0.4806(3) 0.5489(2) 0.0211(11) Uani 1 1 d . . .
C18 C 0.4613(2) 0.4101(4) 0.7525(2) 0.0246(14) Uani 1 1 d . . .
N24 N 0.30026(18) 0.6539(3) 0.5290(2) 0.0188(10) Uani 1 1 d . . .
C3 C 0.2596(2) 0.6669(3) 0.6670(2) 0.0175(12) Uani 1 1 d . . .
N20 N 0.26059(18) 0.3825(3) 0.7571(2) 0.0188(10) Uani 1 1 d . . .
C11 C 0.1795(2) 0.4476(4) 0.5733(2) 0.0197(12) Uani 1 1 d . . .
C25 C 0.2945(2) 0.1199(4) 0.7232(3) 0.0254(14) Uani 1 1 d . . .
C14 C 0.1752(2) 0.2922(4) 0.6014(3) 0.0273(14) Uani 1 1 d . . .
C68 C 0.3099(2) 0.5979(4) 0.4108(3) 0.0255(14) Uani 1 1 d . . .
C5 C 0.2827(2) 0.8053(4) 0.7087(3) 0.0326(17) Uani 1 1 d . . .
C26 C 0.2907(2) 0.2039(4) 0.7313(3) 0.0221(13) Uani 1 1 d . . .
H26 H 0.2617 0.2233 0.7288 0.027 Uiso 1 1 calc R . .
C56 C 0.4917(2) 0.6575(4) 0.6120(2) 0.0259(14) Uani 1 1 d . . .
N17 N 0.38725(17) 0.3696(3) 0.74816(19) 0.0183(10) Uani 1 1 d . . .
C42 C 0.2171(2) 0.3938(4) 0.7227(2) 0.0214(12) Uani 1 1 d . . .
H42 H 0.2119 0.4111 0.6893 0.026 Uiso 1 1 calc R . .
N18 N 0.32458(18) 0.2571(3) 0.7419(2) 0.0178(10) Uani 1 1 d . . .
C7 C 0.2964(2) 0.6882(4) 0.7756(3) 0.0278(15) Uani 1 1 d . . .
C9 C 0.2576(2) 0.3652(4) 0.6286(2) 0.0194(12) Uani 1 1 d . . .
C21 C 0.4000(2) 0.2906(4) 0.7488(2) 0.0199(12) Uani 1 1 d . . .
C49 C 0.3697(2) 0.3714(4) 0.5984(2) 0.0223(13) Uani 1 1 d . . .
H49 H 0.3386 0.3596 0.5928 0.027 Uiso 1 1 calc R . .
C106 C 0.1599(2) 0.6110(5) 0.6954(3) 0.0313(16) Uani 1 1 d . . .
H106 H 0.1929 0.6124 0.7082 0.038 Uiso 1 1 calc R . .
N7 N 0.2786(3) 0.6796(5) 0.8016(3) 0.0463(19) Uani 1 1 d . . .
C55 C 0.4830(2) 0.5736(4) 0.6137(2) 0.0238(13) Uani 1 1 d . . .
C69 C 0.3135(2) 0.5954(4) 0.4611(2) 0.0204(12) Uani 1 1 d . . .
N8 N 0.4390(2) 0.6425(4) 0.7748(3) 0.0320(14) Uani 1 1 d . . .
C33 C 0.3932(2) 0.3825(4) 0.8643(2) 0.0225(13) Uani 1 1 d . . .
H33 H 0.4166 0.3963 0.8536 0.027 Uiso 1 1 calc R . .
C70 C 0.2985(2) 0.6631(4) 0.4812(2) 0.0206(12) Uani 1 1 d . . .
N4 N 0.3609(2) 0.8230(4) 0.6549(2) 0.0310(13) Uani 1 1 d . . .
C67 C 0.3203(2) 0.5270(4) 0.3900(3) 0.0274(14) Uani 1 1 d . . .
C71 C 0.2818(2) 0.7346(4) 0.4524(3) 0.0245(13) Uani 1 1 d . . .
C35 C 0.3744(3) 0.3461(4) 0.9329(3) 0.0281(15) Uani 1 1 d . . .
C59 C 0.5067(2) 0.4311(5) 0.6282(3) 0.0284(15) Uani 1 1 d . . .
H59 H 0.5307 0.3916 0.6365 0.034 Uiso 1 1 calc R . .
C27 C 0.4532(2) 0.1816(4) 0.7520(3) 0.0277(15) Uani 1 1 d . . .
H27 H 0.4832 0.1644 0.7564 0.033 Uiso 1 1 calc R . .
C6 C 0.3677(2) 0.7857(4) 0.7838(3) 0.0255(14) Uani 1 1 d . . .
C22 C 0.3657(2) 0.2300(4) 0.7440(2) 0.0200(12) Uani 1 1 d . . .
C53 C 0.4255(2) 0.4646(4) 0.6042(2) 0.0199(12) Uani 1 1 d . . .
C34 C 0.4071(2) 0.3704(4) 0.9168(3) 0.0269(14) Uani 1 1 d . . .
C10 C 0.2501(2) 0.4322(4) 0.5473(2) 0.0188(12) Uani 1 1 d . . .
C38 C 0.2682(2) 0.3607(4) 0.8058(2) 0.0204(12) Uani 1 1 d . . .
C72 C 0.2661(2) 0.7991(4) 0.4735(3) 0.0262(14) Uani 1 1 d . . .
C8 C 0.4005(2) 0.6646(4) 0.7577(3) 0.0228(13) Uani 1 1 d . . .
C2 C 0.3366(2) 0.6266(4) 0.6658(2) 0.0183(12) Uani 1 1 d . . .
C81 C 0.1758(2) 0.6157(4) 0.4923(3) 0.0259(14) Uani 1 1 d . . .
H81 H 0.1885 0.5638 0.5056 0.031 Uiso 1 1 calc R . .
C41 C 0.1779(2) 0.3819(5) 0.7322(3) 0.0292(15) Uani 1 1 d . . .
C28 C 0.4203(2) 0.1251(4) 0.7452(3) 0.0263(14) Uani 1 1 d . . .
H28 H 0.4274 0.0692 0.7438 0.032 Uiso 1 1 calc R . .
C58 C 0.4110(2) 0.6812(4) 0.5884(2) 0.0223(13) Uani 1 1 d . . .
H58 H 0.3863 0.7193 0.5803 0.027 Uiso 1 1 calc R . .
N28 N 0.13460(18) 0.6166(4) 0.6447(2) 0.0244(12) Uani 1 1 d . . .
C73 C 0.2673(2) 0.7883(4) 0.5215(3) 0.0258(14) Uani 1 1 d . . .
C54 C 0.4369(2) 0.5499(4) 0.6016(2) 0.0222(13) Uani 1 1 d . . .
C17 C 0.4166(2) 0.4266(4) 0.7485(2) 0.0214(13) Uani 1 1 d . . .
H17 H 0.4070 0.4818 0.7458 0.026 Uiso 1 1 calc R . .
C20 C 0.4441(2) 0.2675(4) 0.7529(2) 0.0221(13) Uani 1 1 d . . .
C65 C 0.3384(2) 0.4628(4) 0.4714(3) 0.0245(13) Uani 1 1 d . . .
H65 H 0.3491 0.4158 0.4925 0.029 Uiso 1 1 calc R . .
C4 C 0.3498(2) 0.7816(4) 0.6793(3) 0.0230(13) Uani 1 1 d . . .
C23 C 0.3744(2) 0.1476(4) 0.7398(2) 0.0224(13) Uani 1 1 d . . .
N14 N 0.1605(3) 0.2641(4) 0.6275(3) 0.0413(16) Uani 1 1 d . . .
N27 N 0.08395(19) 0.6161(4) 0.5428(2) 0.0287(13) Uani 1 1 d . . .
C62 C 0.4808(3) 0.2534(5) 0.6273(3) 0.0373(18) Uani 1 1 d . . .
H62A H 0.4869 0.2264 0.6599 0.056 Uiso 1 1 calc R . .
H62B H 0.5101 0.2747 0.6289 0.056 Uiso 1 1 calc R . .
H62C H 0.4673 0.2142 0.5990 0.056 Uiso 1 1 calc R . .
C39 C 0.2313(2) 0.3453(4) 0.8188(3) 0.0272(14) Uani 1 1 d . . .
C1 C 0.32736(19) 0.5751(4) 0.7433(2) 0.0171(12) Uani 1 1 d . . .
C74 C 0.2848(2) 0.7141(4) 0.5474(3) 0.0233(13) Uani 1 1 d . . .
H74 H 0.2854 0.7071 0.5803 0.028 Uiso 1 1 calc R . .
C19 C 0.4761(2) 0.3300(5) 0.7561(3) 0.0264(14) Uani 1 1 d . . .
C80 C 0.2520(3) 0.8526(4) 0.5482(3) 0.0326(16) Uani 1 1 d . . .
H80A H 0.2753 0.8963 0.5604 0.049 Uiso 1 1 calc R . .
H80B H 0.2491 0.8282 0.5776 0.049 Uiso 1 1 calc R . .
H80C H 0.2217 0.8748 0.5240 0.049 Uiso 1 1 calc R . .
C36 C 0.3268(3) 0.3404(4) 0.8959(3) 0.0257(14) Uani 1 1 d . . .
C61 C 0.3840(3) 0.2220(4) 0.6122(3) 0.0311(16) Uani 1 1 d . . .
H61A H 0.3885 0.1872 0.5872 0.047 Uiso 1 1 calc R . .
H5 H 0.3507 0.2241 0.6038 0.047 Uiso 1 1 calc R . .
H61C H 0.4015 0.1995 0.6468 0.047 Uiso 1 1 calc R . .
C43 C 0.2888(3) 0.3184(5) 0.9072(3) 0.0360(17) Uani 1 1 d . . .
H43 H 0.2954 0.3017 0.9411 0.043 Uiso 1 1 calc R . .
C51 C 0.4470(2) 0.3225(4) 0.6183(2) 0.0257(14) Uani 1 1 d . . .
C15 C 0.2424(3) 0.2267(5) 0.5829(3) 0.0342(16) Uani 1 1 d . . .
C16 C 0.2294(4) 0.2968(5) 0.4979(3) 0.043(2) Uani 1 1 d . . .
C45 C 0.4575(3) 0.3825(5) 0.9542(3) 0.0368(18) Uani 1 1 d . . .
H45A H 0.4593 0.4169 0.9828 0.055 Uiso 1 1 calc R . .
H45B H 0.4740 0.4090 0.9367 0.055 Uiso 1 1 calc R . .
H45C H 0.4719 0.3297 0.9677 0.055 Uiso 1 1 calc R . .
C102 C 0.0873(2) 0.6124(5) 0.6274(3) 0.0302(16) Uani 1 1 d . . .
C97 C 0.0599(2) 0.6140(5) 0.4926(3) 0.0342(17) Uani 1 1 d . . .
H97 H 0.0766 0.6148 0.4723 0.041 Uiso 1 1 calc R . .
C82 C 0.1712(2) 0.6372(5) 0.4430(3) 0.0320(16) Uani 1 1 d . . .
C88 C 0.1216(4) 0.9258(6) 0.5586(5) 0.064(3) Uani 1 1 d . . .
C37 C 0.3160(2) 0.3579(4) 0.8438(2) 0.0203(12) Uani 1 1 d . . .
C66 C 0.3337(3) 0.4581(4) 0.4206(3) 0.0278(14) Uani 1 1 d . . .
C52 C 0.4599(2) 0.4043(4) 0.6169(2) 0.0226(13) Uani 1 1 d . . .
C40 C 0.1851(2) 0.3540(5) 0.7800(3) 0.0334(17) Uani 1 1 d . . .
C78 C 0.3171(3) 0.5274(5) 0.3367(3) 0.0404(19) Uani 1 1 d . . .
H78A H 0.3430 0.5591 0.3365 0.061 Uiso 1 1 calc R . .
H78B H 0.2874 0.5521 0.3129 0.061 Uiso 1 1 calc R . .
H78C H 0.3187 0.4715 0.3259 0.061 Uiso 1 1 calc R . .
C79 C 0.2465(3) 0.8776(5) 0.4436(3) 0.0378(18) Uani 1 1 d . . .
H79A H 0.2125 0.8725 0.4235 0.057 Uiso 1 1 calc R . .
H79B H 0.2608 0.8876 0.4203 0.057 Uiso 1 1 calc R . .
H79C H 0.2535 0.9231 0.4678 0.057 Uiso 1 1 calc R . .
N16 N 0.2430(4) 0.2769(6) 0.4700(4) 0.073(3) Uani 1 1 d . . .
C60 C 0.5172(2) 0.5100(5) 0.6271(3) 0.0268(14) Uani 1 1 d . . .
H60 H 0.5486 0.5244 0.6357 0.032 Uiso 1 1 calc R . .
C103 C 0.0657(3) 0.6068(6) 0.6594(3) 0.041(2) Uani 1 1 d . . .
C108 C 0.0153(3) 0.6055(7) 0.6358(4) 0.055(3) Uani 1 1 d . . .
H108 H -0.0002 0.6033 0.6573 0.066 Uiso 1 1 calc R . .
C77 C 0.3441(3) 0.3774(5) 0.4028(3) 0.044(2) Uani 1 1 d . . .
H77A H 0.3164 0.3587 0.3725 0.066 Uiso 1 1 calc R . .
H77B H 0.3523 0.3372 0.4305 0.066 Uiso 1 1 calc R . .
H77C H 0.3703 0.3838 0.3940 0.066 Uiso 1 1 calc R . .
C46 C 0.3892(3) 0.3269(5) 0.9890(3) 0.0382(18) Uani 1 1 d . . .
H46A H 0.4156 0.2889 1.0012 0.057 Uiso 1 1 calc R . .
H46B H 0.3630 0.3022 0.9929 0.057 Uiso 1 1 calc R . .
H46C H 0.3986 0.3772 1.0092 0.057 Uiso 1 1 calc R . .
C44 C 0.2436(3) 0.3209(5) 0.8706(3) 0.0398(19) Uani 1 1 d . . .
H44 H 0.2195 0.3059 0.8798 0.048 Uiso 1 1 calc R . .
C30 C 0.5250(2) 0.3111(5) 0.7635(3) 0.0370(18) Uani 1 1 d . . .
H30A H 0.5262 0.3142 0.7302 0.055 Uiso 1 1 calc R . .
H30B H 0.5337 0.2562 0.7777 0.055 Uiso 1 1 calc R . .
H30C H 0.5468 0.3507 0.7873 0.055 Uiso 1 1 calc R . .
C32 C 0.2516(3) 0.0673(5) 0.7059(3) 0.0352(17) Uani 1 1 d . . .
H32A H 0.2414 0.0515 0.6699 0.053 Uiso 1 1 calc R . .
H32B H 0.2265 0.0978 0.7091 0.053 Uiso 1 1 calc R . .
H32C H 0.2589 0.0185 0.7275 0.053 Uiso 1 1 calc R . .
C85 C 0.1474(2) 0.7387(5) 0.5025(3) 0.0333(16) Uani 1 1 d . . .
C75 C 0.2953(3) 0.6731(5) 0.3834(3) 0.0310(16) Uani 1 1 d . . .
H75 H 0.2950 0.6779 0.3505 0.037 Uiso 1 1 calc R . .
C24 C 0.3376(3) 0.0898(4) 0.7293(3) 0.0264(14) Uani 1 1 d . . .
N6 N 0.3890(2) 0.8321(4) 0.8162(3) 0.0331(14) Uani 1 1 d . . .
C86 C 0.1378(3) 0.7916(5) 0.5361(3) 0.0375(18) Uani 1 1 d . . .
C57 C 0.4556(2) 0.7120(4) 0.6003(3) 0.0269(14) Uani 1 1 d . . .
C107 C -0.0102(3) 0.6073(7) 0.5846(4) 0.053(3) Uani 1 1 d . . .
H107 H -0.0433 0.6054 0.5708 0.063 Uiso 1 1 calc R . .
C105 C 0.1420(3) 0.6034(5) 0.7312(3) 0.0368(18) Uani 1 1 d . . .
C100 C 0.0112(2) 0.6119(6) 0.5501(3) 0.042(2) Uani 1 1 d . . .
C98 C 0.0108(3) 0.6107(6) 0.4669(3) 0.042(2) Uani 1 1 d . . .
C47 C 0.1442(3) 0.3369(7) 0.7918(4) 0.052(3) Uani 1 1 d . . .
H47A H 0.1328 0.3881 0.7995 0.079 Uiso 1 1 calc R . .
H47B H 0.1543 0.3007 0.8217 0.079 Uiso 1 1 calc R . .
H47C H 0.1191 0.3108 0.7620 0.079 Uiso 1 1 calc R . .
N13 N 0.1240(3) 0.2020(5) 0.4846(3) 0.054(2) Uani 1 1 d . . .
C93 C 0.1872(3) 0.5769(6) 0.4142(3) 0.041(2) Uani 1 1 d . . .
H93A H 0.1598 0.5512 0.3868 0.062 Uiso 1 1 calc R . .
H93B H 0.2068 0.5351 0.4381 0.062 Uiso 1 1 calc R . .
H93C H 0.2052 0.6055 0.3992 0.062 Uiso 1 1 calc R . .
C101 C 0.0604(2) 0.6142(5) 0.5726(3) 0.0320(16) Uani 1 1 d . . .
C29 C 0.4917(2) 0.4805(5) 0.7519(3) 0.0312(16) Uani 1 1 d . . .
H29A H 0.5205 0.4811 0.7842 0.047 Uiso 1 1 calc R . .
H29B H 0.4748 0.5318 0.7483 0.047 Uiso 1 1 calc R . .
H29C H 0.4995 0.4742 0.7229 0.047 Uiso 1 1 calc R . .
C90 C 0.1386(3) 0.8099(5) 0.6147(4) 0.046(2) Uani 1 1 d . . .
H90 H 0.1424 0.7881 0.6467 0.055 Uiso 1 1 calc R . .
C92 C 0.1180(4) 0.8981(7) 0.4718(4) 0.063(3) Uani 1 1 d . . .
H92 H 0.1076 0.9519 0.4607 0.075 Uiso 1 1 calc R . .
C76 C 0.2818(3) 0.7378(4) 0.4027(3) 0.0299(15) Uani 1 1 d . . .
H76 H 0.2722 0.7863 0.3830 0.036 Uiso 1 1 calc R . .
C83 C 0.1529(3) 0.7124(6) 0.4230(3) 0.042(2) Uani 1 1 d . . .
C87 C 0.1253(4) 0.8734(6) 0.5225(5) 0.057(3) Uani 1 1 d . . .
C89 C 0.1286(4) 0.8938(6) 0.6060(5) 0.058(3) Uani 1 1 d . . .
C12 C 0.1567(2) 0.3976(4) 0.4818(3) 0.0238(13) Uani 1 1 d . . .
C48 C 0.1299(2) 0.3969(6) 0.6890(3) 0.0384(19) Uani 1 1 d . . .
H48A H 0.1137 0.3449 0.6771 0.058 Uiso 1 1 calc R . .
H48B H 0.1330 0.4239 0.6604 0.058 Uiso 1 1 calc R . .
H48C H 0.1120 0.4317 0.7013 0.058 Uiso 1 1 calc R . .
C94 C 0.1459(3) 0.7359(7) 0.3703(3) 0.056(3) Uani 1 1 d . . .
H94A H 0.1733 0.7661 0.3726 0.083 Uiso 1 1 calc R . .
H94B H 0.1180 0.7704 0.3542 0.083 Uiso 1 1 calc R . .
H94C H 0.1417 0.6869 0.3495 0.083 Uiso 1 1 calc R . .
O9 O 0.3908(2) 0.9727(4) 0.6280(3) 0.0508(16) Uani 1 1 d . . .
O6 O 0.5588(2) 0.3719(5) 1.0667(2) 0.0562(17) Uani 1 1 d . . .
N12 N 0.1307(2) 0.4299(4) 0.4451(2) 0.0349(14) Uani 1 1 d . . .
O4 O 0.4513(3) 0.3417(4) 0.4986(3) 0.0617(19) Uani 1 1 d . . .
O5 O 0.4417(3) 0.4846(5) 1.0807(3) 0.064(2) Uani 1 1 d . . .
N5 N 0.2569(2) 0.8583(4) 0.7014(4) 0.052(2) Uani 1 1 d . . .
C117 C 0.3078(3) 1.0480(5) 0.5762(4) 0.0382(19) Uani 1 1 d . . .
H7C H 0.3413 1.0361 0.5911 0.057 Uiso 1 1 calc R . .
H7A H 0.2907 0.9985 0.5763 0.057 Uiso 1 1 calc R . .
H7B H 0.3020 1.0902 0.5967 0.057 Uiso 1 1 calc R . .
O7 O 0.5367(3) 0.2256(5) 1.0232(3) 0.071(2) Uani 1 1 d . . .
C63 C 0.5399(3) 0.6877(5) 0.6217(3) 0.0337(17) Uani 1 1 d . . .
H63A H 0.5421 0.6911 0.5890 0.051 Uiso 1 1 calc R . .
H63B H 0.5637 0.6498 0.6448 0.051 Uiso 1 1 calc R . .
H63C H 0.5452 0.7417 0.6377 0.051 Uiso 1 1 calc R . .
N15 N 0.2629(3) 0.1674(4) 0.6003(3) 0.0468(18) Uani 1 1 d . . .
O3 O 0.4094(3) 0.5498(5) 0.9912(3) 0.074(2) Uani 1 1 d . . .
C64 C 0.4609(3) 0.8029(5) 0.5983(3) 0.0361(17) Uani 1 1 d . . .
H64A H 0.4865 0.8214 0.6306 0.054 Uiso 1 1 calc R . .
H64B H 0.4318 0.8296 0.5936 0.054 Uiso 1 1 calc R . .
H64C H 0.4679 0.8167 0.5695 0.054 Uiso 1 1 calc R . .
C31 C 0.3444(3) 0.0012(5) 0.7219(4) 0.0408(19) Uani 1 1 d . . .
H31A H 0.3706 -0.0201 0.7529 0.061 Uiso 1 1 calc R . .
H31B H 0.3513 -0.0054 0.6923 0.061 Uiso 1 1 calc R . .
H31C H 0.3159 -0.0289 0.7158 0.061 Uiso 1 1 calc R . .
C84 C 0.1412(3) 0.7651(6) 0.4536(3) 0.0416(19) Uani 1 1 d . . .
C104 C 0.0938(3) 0.6023(6) 0.7133(3) 0.044(2) Uani 1 1 d . . .
C99 C -0.0136(2) 0.6112(6) 0.4957(3) 0.044(2) Uani 1 1 d . . .
C112 C 0.1750(3) 0.5945(7) 0.7874(3) 0.050(2) Uani 1 1 d . . .
H11D H 0.1732 0.6430 0.8061 0.075 Uiso 1 1 calc R . .
H11E H 0.2070 0.5882 0.7913 0.075 Uiso 1 1 calc R . .
H11F H 0.1664 0.5464 0.8013 0.075 Uiso 1 1 calc R . .
O1 O 0.1312(4) 0.4903(7) 0.8698(4) 0.103(3) Uani 1 1 d . . .
C114 C 0.4591(4) 0.4250(6) 0.4920(4) 0.053(2) Uani 1 1 d . . .
H4C H 0.4862 0.4446 0.5227 0.080 Uiso 1 1 calc R . .
H4B H 0.4314 0.4568 0.4871 0.080 Uiso 1 1 calc R . .
H4A H 0.4651 0.4310 0.4618 0.080 Uiso 1 1 calc R . .
C91 C 0.1253(3) 0.8478(6) 0.4400(4) 0.053(3) Uani 1 1 d . . .
H91 H 0.1199 0.8672 0.4069 0.064 Uiso 1 1 calc R . .
C116 C 0.5095(4) 0.5306(6) 0.8838(4) 0.063(3) Uani 1 1 d . . .
H6A H 0.4929 0.5506 0.9030 0.094 Uiso 1 1 calc R . .
H6B H 0.4950 0.4800 0.8661 0.094 Uiso 1 1 calc R . .
H6C H 0.5080 0.5715 0.8584 0.094 Uiso 1 1 calc R . .
C111 C 0.0726(4) 0.5952(8) 0.7501(4) 0.065(3) Uani 1 1 d . . .
H11M H 0.0962 0.5755 0.7834 0.097 Uiso 1 1 calc R . .
H11N H 0.0464 0.5567 0.7364 0.097 Uiso 1 1 calc R . .
H11O H 0.0613 0.6486 0.7546 0.097 Uiso 1 1 calc R . .
C110 C -0.0668(3) 0.6102(8) 0.4701(4) 0.061(3) Uani 1 1 d . . .
H11P H -0.0785 0.6613 0.4775 0.092 Uiso 1 1 calc R . .
H11Q H -0.0779 0.5645 0.4836 0.092 Uiso 1 1 calc R . .
H11R H -0.0783 0.6041 0.4328 0.092 Uiso 1 1 calc R . .
C109 C -0.0129(3) 0.6101(7) 0.4090(3) 0.055(3) Uani 1 1 d . . .
H10A H -0.0337 0.5629 0.3969 0.083 Uiso 1 1 calc R . .
H10B H 0.0108 0.6070 0.3961 0.083 Uiso 1 1 calc R . .
H10C H -0.0311 0.6601 0.3964 0.083 Uiso 1 1 calc R . .
C119 C 0.4219(4) 0.6784(7) 0.4595(4) 0.064(3) Uani 1 1 d . . .
H8C H 0.4285 0.6275 0.4791 0.097 Uiso 1 1 calc R . .
H8A H 0.4106 0.6662 0.4228 0.097 Uiso 1 1 calc R . .
H8B H 0.3979 0.7090 0.4648 0.097 Uiso 1 1 calc R . .
O8 O 0.2929(5) 0.0748(9) 0.5268(7) 0.172(7) Uani 1 1 d . . .
C120 C 0.4050(5) 0.6258(9) 0.8832(4) 0.084(4) Uani 1 1 d . . .
H5C H 0.3822 0.6686 0.8791 0.127 Uiso 1 1 calc R . .
H5A H 0.3895 0.5726 0.8769 0.127 Uiso 1 1 calc R . .
H5B H 0.4178 0.6346 0.8584 0.127 Uiso 1 1 calc R . .
C113 C 0.1648(5) 0.4476(8) 0.9127(5) 0.080(4) Uani 1 1 d . . .
H1A H 0.1941 0.4438 0.9095 0.120 Uiso 1 1 calc R . .
H1B H 0.1531 0.3928 0.9137 0.120 Uiso 1 1 calc R . .
H1C H 0.1703 0.4767 0.9444 0.120 Uiso 1 1 calc R . .
O2 O -0.0615(6) 0.6950(10) 0.6941(5) 0.154(6) Uani 1 1 d . . .
C96 C 0.1260(6) 0.9445(8) 0.6471(6) 0.090(4) Uani 1 1 d . . .
H96A H 0.1461 0.9924 0.6533 0.135 Uiso 1 1 calc R . .
H96B H 0.1365 0.9125 0.6789 0.135 Uiso 1 1 calc R . .
H96C H 0.0936 0.9620 0.6364 0.135 Uiso 1 1 calc R . .
C115 C 0.3653(5) 0.5798(12) 0.9802(7) 0.114(6) Uani 1 1 d . . .
H3C H 0.3598 0.5753 1.0109 0.171 Uiso 1 1 calc R . .
H3A H 0.3416 0.5483 0.9521 0.171 Uiso 1 1 calc R . .
H3B H 0.3634 0.6370 0.9700 0.171 Uiso 1 1 calc R . .
C95 C 0.1101(6) 1.0157(7) 0.5461(7) 0.099(5) Uani 1 1 d . . .
H95A H 0.0916 1.0352 0.5634 0.149 Uiso 1 1 calc R . .
H95B H 0.0921 1.0225 0.5088 0.149 Uiso 1 1 calc R . .
H95C H 0.1392 1.0471 0.5582 0.149 Uiso 1 1 calc R . .
C118 C -0.0819(7) 0.7369(12) 0.6471(6) 0.122(7) Uani 1 1 d . . .
H2A H -0.0698 0.7927 0.6521 0.184 Uiso 1 1 calc R . .
H2B H -0.1159 0.7381 0.6346 0.184 Uiso 1 1 calc R . .
H2C H -0.0742 0.7091 0.6219 0.184 Uiso 1 1 calc R . .
O10 O -0.0719(5) 0.5392(10) 0.6652(6) 0.155(5) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
C1 W1 C8 75.7(2) . . ?
C1 W1 C6 119.0(2) . . ?
C8 W1 C6 71.6(2) . . ?
C1 W1 C3 79.9(2) . . ?
C8 W1 C3 143.5(2) . . ?
C6 W1 C3 144.8(2) . . ?
C1 W1 C4 142.8(2) . . ?
C8 W1 C4 83.6(2) . . ?
C6 W1 C4 81.7(3) . . ?
C3 W1 C4 100.7(2) . . ?
C1 W1 C7 70.1(2) . . ?
C8 W1 C7 113.3(3) . . ?
C6 W1 C7 77.6(3) . . ?
C3 W1 C7 82.6(2) . . ?
C4 W1 C7 147.0(3) . . ?
C1 W1 C5 136.7(2) . . ?
C8 W1 C5 143.0(2) . . ?
C6 W1 C5 75.3(3) . . ?
C3 W1 C5 71.5(2) . . ?
C4 W1 C5 75.6(3) . . ?
C7 W1 C5 74.5(3) . . ?
C1 W1 C2 71.8(2) . . ?
C8 W1 C2 74.5(2) . . ?
C6 W1 C2 139.6(2) . . ?
C3 W1 C2 72.3(2) . . ?
C4 W1 C2 73.1(2) . . ?
C7 W1 C2 137.3(2) . . ?
C5 W1 C2 125.7(3) . . ?
C13 W2 C16 78.1(4) . . ?
C13 W2 C15 79.4(3) . . ?
C16 W2 C15 73.5(3) . . ?
C13 W2 C9 142.7(3) . . ?
C16 W2 C9 116.2(3) . . ?
C15 W2 C9 73.1(3) . . ?
C13 W2 C14 72.8(3) . . ?
C16 W2 C14 140.8(3) . . ?
C15 W2 C14 75.8(3) . . ?
C9 W2 C14 76.4(2) . . ?
C13 W2 C10 144.1(3) . . ?
C16 W2 C10 73.1(3) . . ?
C15 W2 C10 111.5(3) . . ?
C9 W2 C10 71.1(2) . . ?
C14 W2 C10 142.2(2) . . ?
C13 W2 C12 73.0(3) . . ?
C16 W2 C12 78.1(3) . . ?
C15 W2 C12 143.7(3) . . ?
C9 W2 C12 141.3(2) . . ?
C14 W2 C12 116.4(3) . . ?
C10 W2 C12 80.4(2) . . ?
C13 W2 C11 116.2(3) . . ?
C16 W2 C11 140.3(3) . . ?
C15 W2 C11 142.8(3) . . ?
C9 W2 C11 75.9(2) . . ?
C14 W2 C11 77.3(3) . . ?
C10 W2 C11 76.5(2) . . ?
C12 W2 C11 72.2(2) . . ?
N1 Ni1 N9 92.9(2) . . ?
N1 Ni1 N17 93.3(2) . . ?
N9 Ni1 N17 95.2(2) . . ?
N1 Ni1 N19 92.0(2) . . ?
N9 Ni1 N19 169.3(2) . . ?
N17 Ni1 N19 94.1(2) . . ?
N1 Ni1 N20 93.3(2) . . ?
N9 Ni1 N20 91.0(2) . . ?
N17 Ni1 N20 170.8(2) . . ?
N19 Ni1 N20 79.2(2) . . ?
N1 Ni1 N18 172.1(2) . . ?
N9 Ni1 N18 84.9(2) . . ?
N17 Ni1 N18 79.4(2) . . ?
N19 Ni1 N18 91.4(2) . . ?
N20 Ni1 N18 94.3(2) . . ?
N2 Ni2 N10 92.8(2) . . ?
N2 Ni2 N22 87.7(2) . . ?
N10 Ni2 N22 172.6(2) . . ?
N2 Ni2 N21 97.7(2) . . ?
N10 Ni2 N21 93.7(2) . . ?
N22 Ni2 N21 78.9(2) . . ?
N2 Ni2 N24 91.0(2) . . ?
N10 Ni2 N24 95.4(2) . . ?
N22 Ni2 N24 91.9(2) . . ?
N21 Ni2 N24 167.1(2) . . ?
N2 Ni2 N23 170.1(2) . . ?
N10 Ni2 N23 90.0(2) . . ?
N22 Ni2 N23 90.8(2) . . ?
N21 Ni2 N23 91.6(2) . . ?
N24 Ni2 N23 79.3(2) . . ?
N3 Ni3 N28 93.7(2) . . ?
N3 Ni3 N11 90.6(2) . . ?
N28 Ni3 N11 93.7(2) . . ?
N3 Ni3 N27 173.3(2) . . ?
N28 Ni3 N27 79.8(2) . . ?
N11 Ni3 N27 91.2(2) . . ?
N3 Ni3 N25 95.4(2) . . ?
N28 Ni3 N25 167.9(2) . . ?
N11 Ni3 N25 94.1(2) . . ?
N27 Ni3 N25 90.9(2) . . ?
N3 Ni3 N26 90.8(2) . . ?
N28 Ni3 N26 93.8(2) . . ?
N11 Ni3 N26 172.3(2) . . ?
N27 Ni3 N26 88.1(2) . . ?
N25 Ni3 N26 78.2(2) . . ?
C2 N2 Ni2 162.9(5) . . ?
N13 C13 W2 179.7(9) . . ?
C9 N9 Ni1 162.3(5) . . ?
C3 N3 Ni3 172.8(5) . . ?
C33 N19 C37 117.6(5) . . ?
C33 N19 Ni1 129.7(4) . . ?
C37 N19 Ni1 112.6(4) . . ?
C1 N1 Ni1 168.5(5) . . ?
C11 N11 Ni3 165.1(5) . . ?
C65 N23 C69 117.7(6) . . ?
C65 N23 Ni2 129.7(4) . . ?
C69 N23 Ni2 112.5(4) . . ?
C90 N26 C86 117.5(7) . . ?
C90 N26 Ni3 130.1(6) . . ?
C86 N26 Ni3 112.4(5) . . ?
C81 N25 C85 117.4(6) . . ?
C81 N25 Ni3 128.2(5) . . ?
C85 N25 Ni3 113.6(5) . . ?
C58 N22 C54 116.7(6) . . ?
C58 N22 Ni2 129.3(4) . . ?
C54 N22 Ni2 114.0(4) . . ?
C49 N21 C53 117.3(5) . . ?
C49 N21 Ni2 128.4(4) . . ?
C53 N21 Ni2 113.8(4) . . ?
C51 C50 C49 119.1(7) . . ?
C51 C50 C61 122.7(6) . . ?
C49 C50 C61 118.1(6) . . ?
C10 N10 Ni2 165.6(5) . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 C29 121.8(6) . . ?
C17 C18 C29 118.8(6) . . ?
C74 N24 C70 118.0(5) . . ?
C74 N24 Ni2 129.1(4) . . ?
C70 N24 Ni2 112.4(4) . . ?
N3 C3 W1 178.6(6) . . ?
C42 N20 C38 117.7(5) . . ?
C42 N20 Ni1 129.8(4) . . ?
C38 N20 Ni1 112.2(4) . . ?
N11 C11 W2 173.7(6) . . ?
C24 C25 C26 118.4(6) . . ?
C24 C25 C32 122.6(6) . . ?
C26 C25 C32 119.0(6) . . ?
N14 C14 W2 176.6(7) . . ?
C69 C68 C67 119.1(6) . . ?
C69 C68 C75 117.0(6) . . ?
C67 C68 C75 123.8(6) . . ?
N5 C5 W1 176.4(7) . . ?
N18 C26 C25 124.5(6) . . ?
C57 C56 C55 119.1(6) . . ?
C57 C56 C63 120.1(7) . . ?
C55 C56 C63 120.8(7) . . ?
C17 N17 C21 118.1(5) . . ?
C17 N17 Ni1 128.5(4) . . ?
C21 N17 Ni1 113.4(4) . . ?
N20 C42 C41 124.4(6) . . ?
C26 N18 C22 117.9(5) . . ?
C26 N18 Ni1 128.5(4) . . ?
C22 N18 Ni1 113.2(4) . . ?
N7 C7 W1 177.5(6) . . ?
N9 C9 W2 177.7(6) . . ?
N17 C21 C20 122.8(6) . . ?
N17 C21 C22 116.7(5) . . ?
C20 C21 C22 120.5(6) . . ?
N21 C49 C50 123.8(6) . . ?
N28 C106 C105 125.4(7) . . ?
C54 C55 C56 117.5(6) . . ?
C54 C55 C60 116.8(6) . . ?
C56 C55 C60 125.7(6) . . ?
N23 C69 C68 122.1(6) . . ?
N23 C69 C70 117.2(6) . . ?
C68 C69 C70 120.5(6) . . ?
N19 C33 C34 124.0(6) . . ?
N24 C70 C71 122.0(6) . . ?
N24 C70 C69 116.9(5) . . ?
C71 C70 C69 121.1(6) . . ?
C66 C67 C68 117.8(6) . . ?
C66 C67 C78 121.6(7) . . ?
C68 C67 C78 120.6(7) . . ?
C70 C71 C72 118.9(6) . . ?
C70 C71 C76 117.2(6) . . ?
C72 C71 C76 123.9(6) . . ?
C34 C35 C36 118.8(6) . . ?
C34 C35 C46 120.0(7) . . ?
C36 C35 C46 121.2(7) . . ?
C60 C59 C52 122.0(6) . . ?
C28 C27 C20 121.9(6) . . ?
N6 C6 W1 179.8(7) . . ?
N18 C22 C23 122.5(6) . . ?
N18 C22 C21 117.0(6) . . ?
C23 C22 C21 120.4(6) . . ?
N21 C53 C52 123.2(6) . . ?
N21 C53 C54 116.2(5) . . ?
C52 C53 C54 120.7(6) . . ?
C35 C34 C33 119.0(6) . . ?
C35 C34 C45 121.5(6) . . ?
C33 C34 C45 119.5(7) . . ?
N10 C10 W2 174.2(5) . . ?
N20 C38 C39 122.2(6) . . ?
N20 C38 C37 116.4(5) . . ?
C39 C38 C37 121.3(6) . . ?
C73 C72 C71 118.4(6) . . ?
C73 C72 C79 120.1(7) . . ?
C71 C72 C79 121.5(6) . . ?
N8 C8 W1 177.3(6) . . ?
N2 C2 W1 176.8(5) . . ?
N25 C81 C82 123.9(7) . . ?
C40 C41 C42 118.2(6) . . ?
C40 C41 C48 123.2(7) . . ?
C42 C41 C48 118.6(7) . . ?
C27 C28 C23 121.4(6) . . ?
N22 C58 C57 124.8(6) . . ?
C106 N28 C102 115.9(6) . . ?
C106 N28 Ni3 130.2(5) . . ?
C102 N28 Ni3 113.9(5) . . ?
C72 C73 C74 118.4(6) . . ?
C72 C73 C80 123.4(6) . . ?
C74 C73 C80 118.2(6) . . ?
N22 C54 C55 123.4(6) . . ?
N22 C54 C53 115.9(6) . . ?
C55 C54 C53 120.7(6) . . ?
N17 C17 C18 123.5(6) . . ?
C21 C20 C19 118.0(6) . . ?
C21 C20 C27 117.6(6) . . ?
C19 C20 C27 124.4(6) . . ?
N23 C65 C66 124.2(6) . . ?
N4 C4 W1 178.4(6) . . ?
C22 C23 C24 119.1(6) . . ?
C22 C23 C28 117.9(6) . . ?
C24 C23 C28 123.0(6) . . ?
C97 N27 C101 118.8(6) . . ?
C97 N27 Ni3 129.1(5) . . ?
C101 N27 Ni3 111.9(5) . . ?
C38 C39 C40 118.2(6) . . ?
C38 C39 C44 117.2(7) . . ?
C40 C39 C44 124.6(7) . . ?
N1 C1 W1 175.4(5) . . ?
N24 C74 C73 124.3(6) . . ?
C18 C19 C20 118.1(6) . . ?
C18 C19 C30 120.2(7) . . ?
C20 C19 C30 121.8(7) . . ?
C37 C36 C35 117.7(6) . . ?
C37 C36 C43 117.2(6) . . ?
C35 C36 C43 125.1(6) . . ?
C44 C43 C36 121.9(7) . . ?
C50 C51 C52 117.9(6) . . ?
C50 C51 C62 120.1(7) . . ?
C52 C51 C62 121.9(7) . . ?
N15 C15 W2 178.8(7) . . ?
N16 C16 W2 178.2(10) . . ?
N28 C102 C103 123.6(7) . . ?
N28 C102 C101 115.6(6) . . ?
C103 C102 C101 120.8(6) . . ?
N27 C97 C98 124.0(7) . . ?
C83 C82 C81 119.0(7) . . ?
C83 C82 C93 122.3(7) . . ?
C81 C82 C93 118.6(7) . . ?
C89 C88 C87 118.3(9) . . ?
C89 C88 C95 121.0(11) . . ?
C87 C88 C95 120.7(11) . . ?
N19 C37 C36 122.6(6) . . ?
N19 C37 C38 117.3(5) . . ?
C36 C37 C38 120.1(6) . . ?
C67 C66 C65 118.9(6) . . ?
C67 C66 C77 123.6(7) . . ?
C65 C66 C77 117.6(6) . . ?
C53 C52 C51 118.6(6) . . ?
C53 C52 C59 116.9(6) . . ?
C51 C52 C59 124.5(6) . . ?
C41 C40 C39 119.0(6) . . ?
C41 C40 C47 120.7(7) . . ?
C39 C40 C47 120.2(7) . . ?
C59 C60 C55 122.9(6) . . ?
C102 C103 C104 118.7(7) . . ?
C102 C103 C108 117.7(8) . . ?
C104 C103 C108 123.6(8) . . ?
C107 C108 C103 122.1(8) . . ?
C43 C44 C39 121.9(7) . . ?
N25 C85 C84 122.6(8) . . ?
N25 C85 C86 116.2(7) . . ?
C84 C85 C86 121.2(7) . . ?
C76 C75 C68 122.3(7) . . ?
C25 C24 C23 117.3(6) . . ?
C25 C24 C31 121.4(7) . . ?
C23 C24 C31 121.2(6) . . ?
N26 C86 C87 122.3(8) . . ?
N26 C86 C85 117.3(7) . . ?
C87 C86 C85 120.4(8) . . ?
C56 C57 C58 118.3(6) . . ?
C56 C57 C64 123.8(6) . . ?
C58 C57 C64 117.9(7) . . ?
C108 C107 C100 121.8(7) . . ?
C104 C105 C106 118.2(7) . . ?
C104 C105 C112 122.3(7) . . ?
C106 C105 C112 119.4(7) . . ?
C101 C100 C99 118.4(7) . . ?
C101 C100 C107 116.8(8) . . ?
C99 C100 C107 124.7(7) . . ?
C99 C98 C97 118.4(7) . . ?
C99 C98 C109 122.6(7) . . ?
C97 C98 C109 119.0(8) . . ?
N27 C101 C100 121.1(7) . . ?
N27 C101 C102 118.0(6) . . ?
C100 C101 C102 120.9(7) . . ?
N26 C90 C89 124.7(9) . . ?
C91 C92 C87 122.1(9) . . ?
C75 C76 C71 121.6(6) . . ?
C82 C83 C84 117.9(7) . . ?
C82 C83 C94 120.5(9) . . ?
C84 C83 C94 121.6(8) . . ?
C88 C87 C86 119.0(10) . . ?
C88 C87 C92 124.0(9) . . ?
C86 C87 C92 117.0(9) . . ?
C88 C89 C90 118.1(9) . . ?
C88 C89 C96 122.4(10) . . ?
C90 C89 C96 119.5(11) . . ?
N12 C12 W2 178.6(7) . . ?
C83 C84 C85 119.0(8) . . ?
C83 C84 C91 124.7(8) . . ?
C85 C84 C91 116.2(9) . . ?
C105 C104 C103 118.0(7) . . ?
C105 C104 C111 120.5(8) . . ?
C103 C104 C111 121.4(8) . . ?
C98 C99 C100 119.3(7) . . ?
C98 C99 C110 120.9(8) . . ?
C100 C99 C110 119.7(8) . . ?
C92 C91 C84 122.9(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
W1 C1 2.140(6) . ?
W1 C8 2.145(6) . ?
W1 C6 2.151(7) . ?
W1 C3 2.154(6) . ?
W1 C4 2.160(7) . ?
W1 C7 2.164(7) . ?
W1 C5 2.173(7) . ?
W1 C2 2.177(6) . ?
W2 C13 2.146(7) . ?
W2 C16 2.149(8) . ?
W2 C15 2.158(8) . ?
W2 C9 2.159(6) . ?
W2 C14 2.161(7) . ?
W2 C10 2.162(6) . ?
W2 C12 2.163(7) . ?
W2 C11 2.164(6) . ?
Ni1 N1 2.022(6) . ?
Ni1 N9 2.057(5) . ?
Ni1 N17 2.086(5) . ?
Ni1 N19 2.087(5) . ?
Ni1 N20 2.088(5) . ?
Ni1 N18 2.090(5) . ?
Ni2 N2 2.047(5) . ?
Ni2 N10 2.050(5) . ?
Ni2 N22 2.086(5) . ?
Ni2 N21 2.090(5) . ?
Ni2 N24 2.092(5) . ?
Ni2 N23 2.095(5) . ?
Ni3 N3 2.019(5) . ?
Ni3 N28 2.073(6) . ?
Ni3 N11 2.080(6) . ?
Ni3 N27 2.084(6) . ?
Ni3 N25 2.094(6) . ?
Ni3 N26 2.120(6) . ?
N2 C2 1.136(8) . ?
C13 N13 1.172(10) . ?
N9 C9 1.144(8) . ?
N3 C3 1.135(8) . ?
N19 C33 1.338(8) . ?
N19 C37 1.349(8) . ?
N1 C1 1.152(8) . ?
N11 C11 1.152(8) . ?
N23 C65 1.321(8) . ?
N23 C69 1.359(8) . ?
N26 C90 1.308(11) . ?
N26 C86 1.361(11) . ?
N25 C81 1.319(9) . ?
N25 C85 1.356(9) . ?
N22 C58 1.318(8) . ?
N22 C54 1.363(8) . ?
N21 C49 1.331(8) . ?
N21 C53 1.358(8) . ?
C50 C51 1.390(10) . ?
C50 C49 1.403(9) . ?
C50 C61 1.509(10) . ?
N10 C10 1.149(8) . ?
C18 C19 1.386(10) . ?
C18 C17 1.401(9) . ?
C18 C29 1.515(10) . ?
N24 C74 1.317(8) . ?
N24 C70 1.367(8) . ?
N20 C42 1.314(8) . ?
N20 C38 1.368(8) . ?
C25 C24 1.397(10) . ?
C25 C26 1.414(9) . ?
C25 C32 1.504(10) . ?
C14 N14 1.147(9) . ?
C68 C69 1.410(9) . ?
C68 C67 1.416(10) . ?
C68 C75 1.431(10) . ?
C5 N5 1.152(10) . ?
C26 N18 1.316(8) . ?
C56 C57 1.379(10) . ?
C56 C55 1.411(10) . ?
C56 C63 1.518(9) . ?
N17 C17 1.323(8) . ?
N17 C21 1.357(8) . ?
C42 C41 1.407(9) . ?
N18 C22 1.358(8) . ?
C7 N7 1.132(10) . ?
C21 C20 1.408(9) . ?
C21 C22 1.440(9) . ?
C106 N28 1.329(9) . ?
C106 C105 1.390(10) . ?
C55 C54 1.405(9) . ?
C55 C60 1.434(10) . ?
C69 C70 1.431(9) . ?
N8 C8 1.160(9) . ?
C33 C34 1.395(9) . ?
C70 C71 1.403(9) . ?
N4 C4 1.142(9) . ?
C67 C66 1.383(10) . ?
C67 C78 1.500(9) . ?
C71 C72 1.420(10) . ?
C71 C76 1.438(9) . ?
C35 C34 1.374(11) . ?
C35 C36 1.422(10) . ?
C35 C46 1.510(9) . ?
C59 C60 1.344(11) . ?
C59 C52 1.447(9) . ?
C27 C28 1.348(10) . ?
C27 C20 1.443(9) . ?
C6 N6 1.166(9) . ?
C22 C23 1.399(9) . ?
C53 C52 1.402(8) . ?
C53 C54 1.458(9) . ?
C34 C45 1.502(10) . ?
C38 C39 1.404(9) . ?
C38 C37 1.434(9) . ?
C72 C73 1.383(10) . ?
C72 C79 1.525(9) . ?
C81 C82 1.411(10) . ?
C41 C40 1.377(11) . ?
C41 C48 1.509(10) . ?
C28 C23 1.450(9) . ?
C58 C57 1.401(9) . ?
N28 C102 1.364(8) . ?
C73 C74 1.411(9) . ?
C73 C80 1.512(9) . ?
C20 C19 1.421(10) . ?
C65 C66 1.412(9) . ?
C23 C24 1.433(10) . ?
N27 C97 1.311(9) . ?
N27 C101 1.370(9) . ?
C62 C51 1.505(9) . ?
C39 C40 1.412(10) . ?
C39 C44 1.431(10) . ?
C19 C30 1.509(9) . ?
C36 C37 1.421(9) . ?
C36 C43 1.430(10) . ?
C43 C44 1.362(12) . ?
C51 C52 1.411(10) . ?
C15 N15 1.158(10) . ?
C16 N16 1.122(11) . ?
C102 C103 1.381(11) . ?
C102 C101 1.431(11) . ?
C97 C98 1.406(9) . ?
C82 C83 1.380(12) . ?
C82 C93 1.519(11) . ?
C88 C89 1.393(16) . ?
C88 C87 1.398(15) . ?
C88 C95 1.527(14) . ?
C66 C77 1.512(10) . ?
C40 C47 1.510(10) . ?
C103 C104 1.417(12) . ?
C103 C108 1.440(11) . ?
C108 C107 1.340(13) . ?
C85 C84 1.406(11) . ?
C85 C86 1.436(11) . ?
C75 C76 1.355(11) . ?
C24 C31 1.502(10) . ?
C86 C87 1.409(12) . ?
C57 C64 1.508(10) . ?
C107 C100 1.438(12) . ?
C105 C104 1.387(11) . ?
C105 C112 1.506(12) . ?
C100 C101 1.410(9) . ?
C100 C99 1.415(12) . ?
C98 C99 1.367(12) . ?
C98 C109 1.502(11) . ?
C90 C89 1.413(13) . ?
C92 C91 1.331(15) . ?
C92 C87 1.436(15) . ?
C83 C84 1.403(13) . ?
C83 C94 1.491(11) . ?
C89 C96 1.484(15) . ?
C12 N12 1.149(9) . ?
O6 C120 1.401(12) 3_667 ?
O4 C114 1.419(12) . ?
O5 C116 1.457(13) 3_667 ?
C117 O8 1.37(2) 1_565 ?
O7 C119 1.418(11) 2_646 ?
O3 C115 1.386(14) . ?
C84 C91 1.443(12) . ?
C104 C111 1.495(11) . ?
C99 C110 1.523(10) . ?
O1 C113 1.415(15) . ?
C116 O5 1.457(13) 3_667 ?
C119 O7 1.418(11) 2_656 ?
O8 C117 1.37(2) 1_545 ?
C120 O6 1.401(12) 3_667 ?
O2 C118 1.401(19) . ?
