#------------------------------------------------------------------------------
#$Date: 2018-09-03 19:38:49 +0300 (Mon, 03 Sep 2018) $
#$Revision: 210357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/15/7001597.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_7001597
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            'C122 H120 Mo2 N33 Ni3 O8'
_chemical_formula_weight         2543.92
_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                 114.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.229(6)
_cell_length_b                   16.302(3)
_cell_length_c                   28.862(6)
_cell_measurement_temperature    110(2)
_cell_volume                     13346(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 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX 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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            151444
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5258
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.141
_refine_diff_density_min         -2.182
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1496
_refine_ls_number_reflns         32249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          2.668
_refine_ls_shift/su_mean         0.050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1472P)²+44.2021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2895
_reflns_number_gt                20136
_reflns_number_total             32249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903691a.txt
_cod_data_source_block           c:\comp2.cif
_cod_depositor_comments
;

2018-07-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         3391.89
_cod_original_formula_units_Z            3
_cod_original_cell_volume        13346(5)
_cod_original_formula_sum        'C162.67 H159.20 Mo2.67 N44 Ni4 O10.67'
_cod_database_code               7001597
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
Mo1 Mo 0.330182(15) 0.69009(3) 0.732968(19) 0.03612(13) Uani 1 1 d . . .
Mo2 Mo 0.20709(2) 0.33230(4) 0.55469(2) 0.05789(18) Uani 1 1 d . . .
Ni1 Ni 0.31775(2) 0.36988(4) 0.75097(3) 0.03418(16) Uani 1 1 d . . .
Ni2 Ni 0.34102(2) 0.54450(5) 0.57440(3) 0.03858(18) Uani 1 1 d . . .
Ni3 Ni 0.15709(3) 0.62706(6) 0.59547(3) 0.0528(2) Uani 1 1 d . . .
N1 N 0.32178(16) 0.4937(3) 0.75097(17) 0.0379(10) Uani 1 1 d . . .
N2 N 0.34462(17) 0.5847(3) 0.64288(19) 0.0437(11) Uani 1 1 d . . .
N3 N 0.22521(16) 0.6432(3) 0.64506(18) 0.0458(11) Uani 1 1 d . . .
N4 N 0.3665(2) 0.8185(3) 0.6680(3) 0.0666(17) Uani 1 1 d . . .
N5 N 0.2561(3) 0.8446(4) 0.7112(5) 0.129(4) Uani 1 1 d . . .
N6 N 0.3877(2) 0.8189(4) 0.8265(3) 0.0706(18) Uani 1 1 d . . .
N7 N 0.2817(3) 0.6625(5) 0.8128(3) 0.085(2) Uani 1 1 d . . .
N8 N 0.4391(2) 0.6248(4) 0.7908(4) 0.094(3) Uani 1 1 d . . .
N9 N 0.28343(16) 0.3656(3) 0.67285(18) 0.0401(10) Uani 1 1 d . . .
N10 N 0.27909(16) 0.4830(4) 0.55740(17) 0.0460(12) Uani 1 1 d . . .
N11 N 0.16887(16) 0.5033(4) 0.58690(19) 0.0546(14) Uani 1 1 d . . .
N12 N 0.1395(2) 0.4254(7) 0.4468(3) 0.107(3) Uani 1 1 d . . .
N13 N 0.1298(4) 0.1986(9) 0.4797(5) 0.172(6) Uani 1 1 d . . .
N14 N 0.1489(4) 0.2571(7) 0.6168(5) 0.139(5) Uani 1 1 d . . .
N15 N 0.2553(5) 0.1536(6) 0.5997(4) 0.133(4) Uani 1 1 d . . .
N16 N 0.2694(3) 0.2781(6) 0.4921(3) 0.102(3) Uani 1 1 d . . .
N17 N 0.25434(16) 0.3730(3) 0.75879(18) 0.0391(10) Uani 1 1 d . . .
N18 N 0.34283(17) 0.3700(3) 0.83076(17) 0.0384(10) Uani 1 1 d . . .
N19 N 0.32013(16) 0.2429(3) 0.74592(17) 0.0379(10) Uani 1 1 d . . .
N20 N 0.38409(16) 0.3551(3) 0.75098(17) 0.0379(10) Uani 1 1 d . . .
N21 N 0.38200(16) 0.4398(3) 0.60131(18) 0.0409(10) Uani 1 1 d . . .
N22 N 0.40832(18) 0.5916(3) 0.59430(19) 0.0454(11) Uani 1 1 d . . .
N23 N 0.33468(17) 0.5217(3) 0.50059(19) 0.0450(11) Uani 1 1 d . . .
N24 N 0.3103(2) 0.6534(4) 0.5379(2) 0.0545(14) Uani 1 1 d . . .
N25 N 0.16796(19) 0.6620(5) 0.5319(2) 0.0634(17) Uani 1 1 d . . .
N26 N 0.14600(19) 0.7552(4) 0.5949(2) 0.0627(16) Uani 1 1 d . . .
N27 N 0.08509(18) 0.6144(5) 0.5529(2) 0.0676(18) Uani 1 1 d . . .
N28 N 0.13521(18) 0.6068(4) 0.6532(2) 0.0534(13) Uani 1 1 d . . .
N29 N 0.1984(13) 0.1616(10) 0.7868(10) 0.35(2) Uani 1 1 d . . .
N30 N 0.1438(8) 0.4807(10) 0.8933(6) 0.211(9) Uani 1 1 d . . .
N31 N 0.1912(7) 0.5508(9) 0.3064(5) 0.181(7) Uani 1 1 d . . .
N32 N 0.5308(5) 0.6314(19) 0.5022(5) 0.316(17) Uani 1 1 d . . .
N33 N 0.4051(7) 0.8859(17) 0.4852(7) 0.259(12) Uani 1 1 d . . .
C1 C 0.32428(17) 0.5626(3) 0.74552(18) 0.0330(10) Uani 1 1 d . . .
C2 C 0.34167(18) 0.6215(3) 0.6754(2) 0.0366(11) Uani 1 1 d . . .
C3 C 0.26166(18) 0.6601(3) 0.6753(2) 0.0368(11) Uani 1 1 d . . .
C4 C 0.3542(2) 0.7754(4) 0.6915(3) 0.0509(15) Uani 1 1 d . . .
C5 C 0.2829(3) 0.7931(4) 0.7192(4) 0.080(3) Uani 1 1 d . . .
C6 C 0.3678(2) 0.7759(4) 0.7929(3) 0.0509(15) Uani 1 1 d . . .
C7 C 0.2992(3) 0.6728(4) 0.7853(3) 0.0601(19) Uani 1 1 d . . .
C8 C 0.4019(2) 0.6494(4) 0.7713(3) 0.0610(19) Uani 1 1 d . . .
C9 C 0.2576(2) 0.3531(3) 0.6317(2) 0.0415(12) Uani 1 1 d . . .
C10 C 0.2527(2) 0.4323(5) 0.5542(2) 0.0483(15) Uani 1 1 d . . .
C11 C 0.1801(2) 0.4420(5) 0.5768(2) 0.0515(16) Uani 1 1 d . . .
C12 C 0.1636(2) 0.3915(7) 0.4841(3) 0.075(3) Uani 1 1 d . . .
C13 C 0.1562(3) 0.2462(8) 0.5051(4) 0.109(4) Uani 1 1 d . . .
C14 C 0.1684(3) 0.2849(6) 0.5947(4) 0.089(3) Uani 1 1 d . . .
C15 C 0.2388(4) 0.2163(6) 0.5842(4) 0.088(3) Uani 1 1 d . . .
C16 C 0.2464(3) 0.2950(6) 0.5125(3) 0.076(2) Uani 1 1 d . . .
C17 C 0.2863(2) 0.1894(3) 0.7370(2) 0.0445(13) Uani 1 1 d . . .
H17 H 0.2577 0.2082 0.7374 0.053 Uiso 1 1 calc R . .
C18 C 0.2898(3) 0.1062(4) 0.7270(3) 0.0580(17) Uani 1 1 d . . .
C19 C 0.3315(3) 0.0762(4) 0.7291(4) 0.073(2) Uani 1 1 d . . .
C20 C 0.3695(3) 0.1329(4) 0.7390(3) 0.0539(16) Uani 1 1 d . . .
C21 C 0.3616(2) 0.2156(3) 0.7456(2) 0.0411(12) Uani 1 1 d . . .
C22 C 0.39599(19) 0.2763(3) 0.7494(2) 0.0393(11) Uani 1 1 d . . .
C23 C 0.4400(2) 0.2529(4) 0.7508(2) 0.0468(14) Uani 1 1 d . . .
C24 C 0.4725(2) 0.3162(4) 0.7536(2) 0.0501(15) Uani 1 1 d . . .
C25 C 0.4585(2) 0.3957(4) 0.7522(2) 0.0484(14) Uani 1 1 d . . .
C26 C 0.4144(2) 0.4128(4) 0.7514(2) 0.0437(13) Uani 1 1 d . . .
H26 H 0.4056 0.4686 0.7511 0.052 Uiso 1 1 calc R . .
C27 C 0.4155(3) 0.1114(4) 0.7425(3) 0.066(2) Uani 1 1 d . . .
H27 H 0.4223 0.0551 0.7401 0.080 Uiso 1 1 calc R . .
C28 C 0.4486(3) 0.1666(5) 0.7489(3) 0.0614(18) Uani 1 1 d . . .
H28 H 0.4787 0.1488 0.7523 0.074 Uiso 1 1 calc R . .
C29 C 0.2452(4) 0.0543(5) 0.7123(4) 0.087(3) Uani 1 1 d . . .
H29A H 0.2310 0.0450 0.6754 0.130 Uiso 1 1 calc R . .
H29B H 0.2228 0.0831 0.7221 0.130 Uiso 1 1 calc R . .
H29C H 0.2534 0.0014 0.7301 0.130 Uiso 1 1 calc R . .
C30 C 0.3392(5) -0.0121(5) 0.7210(6) 0.135(6) Uani 1 1 d . . .
H30A H 0.3141 -0.0310 0.6889 0.202 Uiso 1 1 calc R . .
H30B H 0.3386 -0.0448 0.7493 0.202 Uiso 1 1 calc R . .
H30C H 0.3698 -0.0186 0.7196 0.202 Uiso 1 1 calc R . .
C31 C 0.5211(2) 0.2976(6) 0.7581(3) 0.073(2) Uani 1 1 d . . .
H31A H 0.5257 0.3240 0.7300 0.110 Uiso 1 1 calc R . .
H31B H 0.5249 0.2382 0.7566 0.110 Uiso 1 1 calc R . .
H31C H 0.5445 0.3186 0.7907 0.110 Uiso 1 1 calc R . .
C32 C 0.4898(3) 0.4657(5) 0.7532(3) 0.071(2) Uani 1 1 d . . .
H32A H 0.5192 0.4626 0.7842 0.106 Uiso 1 1 calc R . .
H32B H 0.4738 0.5176 0.7527 0.106 Uiso 1 1 calc R . .
H32C H 0.4969 0.4627 0.7232 0.106 Uiso 1 1 calc R . .
C33 C 0.2109(2) 0.3800(4) 0.7228(3) 0.0461(13) Uani 1 1 d . . .
H33 H 0.2071 0.3872 0.6886 0.055 Uiso 1 1 calc R . .
C34 C 0.1704(2) 0.3774(4) 0.7319(3) 0.0516(15) Uani 1 1 d . . .
C35 C 0.1755(2) 0.3649(5) 0.7810(3) 0.0617(18) Uani 1 1 d . . .
C36 C 0.2216(2) 0.3598(5) 0.8204(3) 0.0581(17) Uani 1 1 d . . .
C37 C 0.2601(2) 0.3654(3) 0.8079(2) 0.0437(13) Uani 1 1 d . . .
C38 C 0.3072(2) 0.3640(3) 0.8460(2) 0.0416(12) Uani 1 1 d . . .
C39 C 0.3162(3) 0.3580(5) 0.8980(3) 0.0582(17) Uani 1 1 d . . .
C40 C 0.3633(3) 0.3617(6) 0.9347(3) 0.069(2) Uani 1 1 d . . .
C41 C 0.3989(2) 0.3737(5) 0.9187(2) 0.0563(16) Uani 1 1 d . . .
C42 C 0.3863(2) 0.3751(4) 0.8662(2) 0.0468(13) Uani 1 1 d . . .
H42 H 0.4110 0.3801 0.8553 0.056 Uiso 1 1 calc R . .
C43 C 0.2318(3) 0.3506(7) 0.8738(3) 0.084(3) Uani 1 1 d . . .
H43 H 0.2064 0.3445 0.8834 0.101 Uiso 1 1 calc R . .
C44 C 0.2753(3) 0.3507(7) 0.9094(3) 0.086(3) Uani 1 1 d . . .
H44 H 0.2801 0.3456 0.9440 0.103 Uiso 1 1 calc R . .
C45 C 0.1227(2) 0.3871(5) 0.6869(3) 0.068(2) Uani 1 1 d . . .
H45A H 0.1079 0.3331 0.6767 0.102 Uiso 1 1 calc R . .
H45B H 0.1271 0.4120 0.6582 0.102 Uiso 1 1 calc R . .
H45C H 0.1025 0.4224 0.6967 0.102 Uiso 1 1 calc R . .
C46 C 0.1325(3) 0.3547(7) 0.7928(4) 0.091(3) Uani 1 1 d . . .
H46A H 0.1037 0.3567 0.7610 0.137 Uiso 1 1 calc R . .
H46B H 0.1318 0.3991 0.8154 0.137 Uiso 1 1 calc R . .
H46C H 0.1343 0.3017 0.8096 0.137 Uiso 1 1 calc R . .
C47 C 0.3750(4) 0.3531(9) 0.9913(3) 0.117(4) Uani 1 1 d . . .
H47A H 0.4063 0.3282 1.0088 0.175 Uiso 1 1 calc R . .
H47B H 0.3514 0.3181 0.9956 0.175 Uiso 1 1 calc R . .
H47C H 0.3749 0.4074 1.0058 0.175 Uiso 1 1 calc R . .
C48 C 0.4496(3) 0.3843(7) 0.9555(3) 0.084(3) Uani 1 1 d . . .
H48A H 0.4520 0.4273 0.9801 0.126 Uiso 1 1 calc R . .
H48B H 0.4682 0.3999 0.9367 0.126 Uiso 1 1 calc R . .
H48C H 0.4616 0.3325 0.9735 0.126 Uiso 1 1 calc R . .
C49 C 0.3685(2) 0.3642(4) 0.6044(2) 0.0510(15) Uani 1 1 d . . .
H49 H 0.3372 0.3568 0.6012 0.061 Uiso 1 1 calc R . .
C50 C 0.3962(3) 0.2940(4) 0.6119(2) 0.065(2) Uani 1 1 d . . .
C51 C 0.4423(3) 0.3054(5) 0.6184(2) 0.072(3) Uani 1 1 d . . .
C52 C 0.4592(2) 0.3853(5) 0.6187(2) 0.060(2) Uani 1 1 d . . .
C53 C 0.4277(2) 0.4513(4) 0.6089(2) 0.0442(13) Uani 1 1 d . . .
C54 C 0.4421(2) 0.5338(4) 0.6065(2) 0.0473(14) Uani 1 1 d . . .
C55 C 0.4889(2) 0.5530(6) 0.6167(2) 0.069(2) Uani 1 1 d . . .
C56 C 0.5002(3) 0.6386(7) 0.6155(3) 0.085(3) Uani 1 1 d . . .
C57 C 0.4660(4) 0.6968(6) 0.6054(3) 0.077(3) Uani 1 1 d . . .
C58 C 0.4210(3) 0.6691(5) 0.5951(3) 0.0613(18) Uani 1 1 d . . .
H58 H 0.3972 0.7095 0.5880 0.074 Uiso 1 1 calc R . .
C59 C 0.5069(3) 0.4059(8) 0.6280(3) 0.089(3) Uani 1 1 d . . .
H59 H 0.5291 0.3628 0.6341 0.107 Uiso 1 1 calc R . .
C60 C 0.5214(2) 0.4848(8) 0.6286(3) 0.088(3) Uani 1 1 d . . .
H60 H 0.5538 0.4953 0.6370 0.106 Uiso 1 1 calc R . .
C61 C 0.3746(4) 0.2131(5) 0.6133(3) 0.097(3) Uani 1 1 d . . .
H61A H 0.3630 0.1876 0.5795 0.145 Uiso 1 1 calc R . .
H61B H 0.3483 0.2210 0.6229 0.145 Uiso 1 1 calc R . .
H61C H 0.3983 0.1774 0.6383 0.145 Uiso 1 1 calc R . .
C62 C 0.4734(4) 0.2319(7) 0.6233(4) 0.118(5) Uani 1 1 d . . .
H62A H 0.4590 0.1828 0.6303 0.177 Uiso 1 1 calc R . .
H62B H 0.5045 0.2409 0.6514 0.177 Uiso 1 1 calc R . .
H62C H 0.4770 0.2244 0.5914 0.177 Uiso 1 1 calc R . .
C63 C 0.5518(4) 0.6575(10) 0.6253(4) 0.132(6) Uani 1 1 d . . .
H63A H 0.5571 0.6416 0.5954 0.198 Uiso 1 1 calc R . .
H63B H 0.5732 0.6265 0.6551 0.198 Uiso 1 1 calc R . .
H63C H 0.5579 0.7163 0.6316 0.198 Uiso 1 1 calc R . .
C64 C 0.4748(5) 0.7870(7) 0.6044(4) 0.121(5) Uani 1 1 d . . .
H64A H 0.5030 0.8021 0.6348 0.182 Uiso 1 1 calc R . .
H64B H 0.4476 0.8175 0.6040 0.182 Uiso 1 1 calc R . .
H64C H 0.4795 0.8003 0.5738 0.182 Uiso 1 1 calc R . .
C65 C 0.3408(2) 0.4532(4) 0.4804(2) 0.0508(15) Uani 1 1 d . . .
H65 H 0.3485 0.4054 0.5011 0.061 Uiso 1 1 calc R . .
C66 C 0.3369(2) 0.4455(5) 0.4301(3) 0.0583(17) Uani 1 1 d . . .
C67 C 0.3277(3) 0.5161(5) 0.4005(3) 0.0620(18) Uani 1 1 d . . .
C68 C 0.3204(3) 0.5906(5) 0.4208(3) 0.0608(18) Uani 1 1 d . . .
C69 C 0.3231(2) 0.5896(4) 0.4709(2) 0.0504(15) Uani 1 1 d . . .
C70 C 0.3109(3) 0.6616(5) 0.4915(3) 0.0585(17) Uani 1 1 d . . .
C71 C 0.2992(3) 0.7355(5) 0.4639(3) 0.077(2) Uani 1 1 d . . .
C72 C 0.2853(4) 0.8030(6) 0.4850(4) 0.092(3) Uani 1 1 d . . .
C73 C 0.2837(3) 0.7934(6) 0.5317(4) 0.084(3) Uani 1 1 d . . .
C74 C 0.2960(3) 0.7163(5) 0.5557(3) 0.069(2) Uani 1 1 d . . .
H74 H 0.2938 0.7095 0.5873 0.083 Uiso 1 1 calc R . .
C75 C 0.3425(3) 0.3623(6) 0.4124(3) 0.074(2) Uani 1 1 d . . .
H75A H 0.3184 0.3536 0.3777 0.110 Uiso 1 1 calc R . .
H75B H 0.3389 0.3210 0.4352 0.110 Uiso 1 1 calc R . .
H75C H 0.3739 0.3573 0.4127 0.110 Uiso 1 1 calc R . .
C76 C 0.3242(4) 0.5144(7) 0.3464(3) 0.088(3) Uani 1 1 d . . .
H76A H 0.3347 0.4609 0.3396 0.131 Uiso 1 1 calc R . .
H76B H 0.3442 0.5576 0.3424 0.131 Uiso 1 1 calc R . .
H76C H 0.2914 0.5237 0.3222 0.131 Uiso 1 1 calc R . .
C77 C 0.2762(6) 0.8856(7) 0.4581(5) 0.134(5) Uani 1 1 d . . .
H77A H 0.2456 0.9069 0.4545 0.201 Uiso 1 1 calc R . .
H77B H 0.2759 0.8789 0.4242 0.201 Uiso 1 1 calc R . .
H77C H 0.3012 0.9241 0.4781 0.201 Uiso 1 1 calc R . .
C78 C 0.2691(5) 0.8613(6) 0.5585(4) 0.108(4) Uani 1 1 d . . .
H78A H 0.2944 0.9019 0.5722 0.162 Uiso 1 1 calc R . .
H78B H 0.2631 0.8376 0.5865 0.162 Uiso 1 1 calc R . .
H78C H 0.2403 0.8879 0.5341 0.162 Uiso 1 1 calc R . .
C79 C 0.1810(2) 0.6164(6) 0.5026(2) 0.067(2) Uani 1 1 d . . .
H79 H 0.1903 0.5616 0.5131 0.080 Uiso 1 1 calc R . .
C80 C 0.1820(3) 0.6433(7) 0.4565(3) 0.084(3) Uani 1 1 d . . .
C81 C 0.1668(4) 0.7208(9) 0.4404(3) 0.105(4) Uani 1 1 d . . .
C82 C 0.1551(4) 0.7728(8) 0.4720(4) 0.109(4) Uani 1 1 d . . .
C83 C 0.1566(3) 0.7421(6) 0.5181(3) 0.076(2) Uani 1 1 d . . .
C84 C 0.1459(3) 0.7924(6) 0.5522(3) 0.081(3) Uani 1 1 d . . .
C85 C 0.1358(4) 0.8761(8) 0.5421(4) 0.113(4) Uani 1 1 d . . .
C86 C 0.1275(4) 0.9238(7) 0.5784(4) 0.108(4) Uani 1 1 d . . .
C87 C 0.1291(3) 0.8869(6) 0.6221(4) 0.084(3) Uani 1 1 d . . .
C88 C 0.1378(3) 0.8023(5) 0.6276(3) 0.068(2) Uani 1 1 d . . .
H88 H 0.1378 0.7768 0.6572 0.082 Uiso 1 1 calc R . .
C89 C 0.1442(6) 0.8610(10) 0.4634(6) 0.155(7) Uani 1 1 d . . .
H89 H 0.1448 0.8863 0.4341 0.186 Uiso 1 1 calc R . .
C90 C 0.1333(6) 0.9069(10) 0.4958(5) 0.159(7) Uani 1 1 d . . .
H90 H 0.1235 0.9621 0.4868 0.191 Uiso 1 1 calc R . .
C91 C 0.1973(3) 0.5845(8) 0.4265(3) 0.093(3) Uani 1 1 d . . .
H91A H 0.1694 0.5617 0.3985 0.140 Uiso 1 1 calc R . .
H91B H 0.2155 0.5400 0.4488 0.140 Uiso 1 1 calc R . .
H91C H 0.2168 0.6133 0.4126 0.140 Uiso 1 1 calc R . .
C92 C 0.1644(5) 0.7519(10) 0.3891(4) 0.138(6) Uani 1 1 d . . .
H92A H 0.1600 0.7053 0.3661 0.207 Uiso 1 1 calc R . .
H92B H 0.1938 0.7803 0.3946 0.207 Uiso 1 1 calc R . .
H92C H 0.1378 0.7899 0.3738 0.207 Uiso 1 1 calc R . .
C93 C 0.1202(7) 1.0177(8) 0.5717(6) 0.159(7) Uani 1 1 d . . .
H93A H 0.0975 1.0298 0.5368 0.239 Uiso 1 1 calc R . .
H93B H 0.1504 1.0442 0.5783 0.239 Uiso 1 1 calc R . .
H93C H 0.1082 1.0384 0.5958 0.239 Uiso 1 1 calc R . .
C94 C 0.1210(4) 0.9317(7) 0.6631(4) 0.102(3) Uani 1 1 d . . .
H94A H 0.1504 0.9584 0.6861 0.154 Uiso 1 1 calc R . .
H94B H 0.1110 0.8928 0.6824 0.154 Uiso 1 1 calc R . .
H94C H 0.0965 0.9733 0.6476 0.154 Uiso 1 1 calc R . .
C95 C 0.0605(2) 0.6175(7) 0.5022(3) 0.084(3) Uani 1 1 d . . .
H95 H 0.0775 0.6226 0.4817 0.101 Uiso 1 1 calc R . .
C96 C 0.0116(3) 0.6136(7) 0.4777(3) 0.090(3) Uani 1 1 d . . .
C97 C -0.0133(3) 0.6079(7) 0.5076(4) 0.093(3) Uani 1 1 d . . .
C98 C 0.0108(2) 0.6059(6) 0.5607(3) 0.077(2) Uani 1 1 d . . .
C99 C 0.0606(2) 0.6083(6) 0.5816(3) 0.066(2) Uani 1 1 d . . .
C100 C 0.0877(2) 0.6052(5) 0.6362(3) 0.0588(17) Uani 1 1 d . . .
C101 C 0.0647(3) 0.5988(6) 0.6684(3) 0.071(2) Uani 1 1 d . . .
C102 C 0.0930(3) 0.5935(5) 0.7219(3) 0.072(2) Uani 1 1 d . . .
C103 C 0.1415(3) 0.5930(5) 0.7390(3) 0.0600(17) Uani 1 1 d . . .
C104 C 0.1605(2) 0.6008(5) 0.7029(2) 0.0554(16) Uani 1 1 d . . .
H104 H 0.1939 0.6019 0.7151 0.066 Uiso 1 1 calc R . .
C105 C -0.0110(3) 0.6007(7) 0.5939(5) 0.099(3) Uani 1 1 d . . .
H105 H -0.0444 0.5990 0.5805 0.119 Uiso 1 1 calc R . .
C106 C 0.0149(3) 0.5980(7) 0.6455(4) 0.091(3) Uani 1 1 d . . .
H106 H -0.0014 0.5955 0.6670 0.110 Uiso 1 1 calc R . .
C107 C -0.0117(3) 0.6173(8) 0.4200(3) 0.105(4) Uani 1 1 d . . .
H10G H -0.0343 0.5722 0.4068 0.158 Uiso 1 1 calc R . .
H10H H 0.0124 0.6125 0.4067 0.158 Uiso 1 1 calc R . .
H10I H -0.0282 0.6698 0.4091 0.158 Uiso 1 1 calc R . .
C108 C -0.0671(3) 0.6067(10) 0.4818(5) 0.143(6) Uani 1 1 d . . .
H10D H -0.0792 0.6615 0.4835 0.214 Uiso 1 1 calc R . .
H10E H -0.0790 0.5673 0.4992 0.214 Uiso 1 1 calc R . .
H10F H -0.0776 0.5906 0.4460 0.214 Uiso 1 1 calc R . .
C109 C 0.0707(4) 0.5887(8) 0.7599(4) 0.107(4) Uani 1 1 d . . .
H10A H 0.0948 0.5726 0.7935 0.161 Uiso 1 1 calc R . .
H10B H 0.0454 0.5478 0.7483 0.161 Uiso 1 1 calc R . .
H10C H 0.0578 0.6424 0.7625 0.161 Uiso 1 1 calc R . .
C110 C 0.1752(3) 0.5848(6) 0.7946(3) 0.081(3) Uani 1 1 d . . .
H11A H 0.1721 0.6327 0.8135 0.122 Uiso 1 1 calc R . .
H11B H 0.2076 0.5813 0.7977 0.122 Uiso 1 1 calc R . .
H11C H 0.1677 0.5349 0.8088 0.122 Uiso 1 1 calc R . .
C111 C 0.2017(8) 0.1451(9) 0.8262(8) 0.172(8) Uani 1 1 d . . .
C112 C 0.2057(5) 0.1249(9) 0.8755(5) 0.131(5) Uani 1 1 d . . .
H11G H 0.1742 0.1235 0.8753 0.197 Uiso 1 1 calc R . .
H11H H 0.2250 0.1663 0.9000 0.197 Uiso 1 1 calc R . .
H11I H 0.2206 0.0710 0.8854 0.197 Uiso 1 1 calc R . .
C113 C 0.1726(9) 0.4548(9) 0.9327(7) 0.161(8) Uani 1 1 d . . .
C114 C 0.2111(8) 0.4297(8) 0.9843(7) 0.194(10) Uani 1 1 d . . .
H11M H 0.2390 0.4643 0.9922 0.291 Uiso 1 1 calc R . .
H11N H 0.2196 0.3721 0.9831 0.291 Uiso 1 1 calc R . .
H11O H 0.1996 0.4367 1.0108 0.291 Uiso 1 1 calc R . .
C115 C 0.1901(4) 0.8050(7) 0.7751(4) 0.103(3) Uani 1 1 d . . .
H11D H 0.1975 0.8056 0.7453 0.154 Uiso 1 1 calc R . .
H11E H 0.1585 0.7821 0.7655 0.154 Uiso 1 1 calc R . .
H11F H 0.2133 0.7713 0.8021 0.154 Uiso 1 1 calc R . .
C116 C 0.1914(5) 0.6173(9) 0.2924(4) 0.111(4) Uani 1 1 d . . .
C117 C 0.4408(5) 0.6170(18) 0.4677(5) 0.252(15) Uani 1 1 d . . .
H11J H 0.4273 0.6654 0.4767 0.377 Uiso 1 1 calc R . .
H11K H 0.4333 0.5679 0.4825 0.377 Uiso 1 1 calc R . .
H11L H 0.4276 0.6115 0.4305 0.377 Uiso 1 1 calc R . .
C118 C 0.5083(6) 0.3738(19) 0.5124(5) 0.258(15) Uani 1 1 d . . .
C119 C 0.4055(7) 0.8896(11) 0.4430(8) 0.161(7) Uani 1 1 d . . .
C120 C 0.4085(8) 0.6124(13) 0.8978(7) 0.207(10) Uani 1 1 d . . .
H11P H 0.4164 0.6681 0.8913 0.311 Uiso 1 1 calc R . .
H11Q H 0.3782 0.5962 0.8707 0.311 Uiso 1 1 calc R . .
H11R H 0.4331 0.5743 0.8986 0.311 Uiso 1 1 calc R . .
C163 C 0.3102(3) 0.6690(6) 0.3950(3) 0.079(3) Uani 1 1 d . . .
H163 H 0.3091 0.6727 0.3616 0.095 Uiso 1 1 calc R . .
C211 C 0.3024(3) 0.7365(5) 0.4167(3) 0.085(3) Uani 1 1 d . . .
H211 H 0.2988 0.7874 0.3994 0.102 Uiso 1 1 calc R . .
O5 O 0.1131(3) 0.1633(5) 0.6747(3) 0.223(6) Uiso 1 1 d R . .
O2 O 0.4843(3) 0.5027(5) 0.8732(3) 0.257(8) Uiso 1 1 d R . .
O4 O 0.3898(7) -0.0364(12) 0.6161(7) 0.269(8) Uiso 1 1 d . . .
O1 O 0.3075(8) 0.4490(14) 1.0508(9) 0.316(10) Uiso 1 1 d . . .
O3 O 0.4460(10) 0.9953(18) 0.5943(11) 0.361(13) Uiso 1 1 d . . .
O6 O 0.0007(9) 0.4035(16) 0.7103(9) 0.332(11) Uiso 1 1 d . . .
O8 O 0.0745(15) 0.568(3) 0.3361(16) 0.51(2) Uiso 1 1 d . . .
O7 O -0.0642(9) 0.6364(16) 0.7147(10) 0.348(12) 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'
Mo Mo -1.6832 0.6857 '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
C7 Mo1 C1 69.7(2) . . ?
C7 Mo1 C3 85.3(2) . . ?
C1 Mo1 C3 77.3(2) . . ?
C7 Mo1 C8 106.2(3) . . ?
C1 Mo1 C8 75.9(2) . . ?
C3 Mo1 C8 144.7(2) . . ?
C7 Mo1 C2 138.7(2) . . ?
C1 Mo1 C2 71.28(19) . . ?
C3 Mo1 C2 73.6(2) . . ?
C8 Mo1 C2 76.3(2) . . ?
C7 Mo1 C6 76.8(2) . . ?
C1 Mo1 C6 123.6(2) . . ?
C3 Mo1 C6 143.4(2) . . ?
C8 Mo1 C6 71.7(2) . . ?
C2 Mo1 C6 138.3(2) . . ?
C7 Mo1 C5 75.8(4) . . ?
C1 Mo1 C5 133.5(2) . . ?
C3 Mo1 C5 69.6(3) . . ?
C8 Mo1 C5 145.1(3) . . ?
C2 Mo1 C5 125.7(3) . . ?
C6 Mo1 C5 75.2(3) . . ?
C7 Mo1 C4 147.6(3) . . ?
C1 Mo1 C4 142.7(2) . . ?
C3 Mo1 C4 100.5(2) . . ?
C8 Mo1 C4 87.5(3) . . ?
C2 Mo1 C4 72.5(2) . . ?
C6 Mo1 C4 80.1(3) . . ?
C5 Mo1 C4 76.5(3) . . ?
C14 Mo2 C9 80.5(3) . . ?
C14 Mo2 C12 113.5(4) . . ?
C9 Mo2 C12 144.1(3) . . ?
C14 Mo2 C16 142.3(4) . . ?
C9 Mo2 C16 106.6(3) . . ?
C12 Mo2 C16 82.7(3) . . ?
C14 Mo2 C15 74.8(4) . . ?
C9 Mo2 C15 73.1(3) . . ?
C12 Mo2 C15 141.2(3) . . ?
C16 Mo2 C15 72.3(4) . . ?
C14 Mo2 C13 72.3(4) . . ?
C9 Mo2 C13 144.0(4) . . ?
C12 Mo2 C13 70.4(5) . . ?
C16 Mo2 C13 82.9(4) . . ?
C15 Mo2 C13 77.2(4) . . ?
C14 Mo2 C10 142.9(3) . . ?
C9 Mo2 C10 71.8(2) . . ?
C12 Mo2 C10 79.2(3) . . ?
C16 Mo2 C10 71.1(3) . . ?
C15 Mo2 C10 118.1(3) . . ?
C13 Mo2 C10 142.1(4) . . ?
C14 Mo2 C11 76.3(3) . . ?
C9 Mo2 C11 77.0(2) . . ?
C12 Mo2 C11 75.0(3) . . ?
C16 Mo2 C11 141.3(3) . . ?
C15 Mo2 C11 141.2(3) . . ?
C13 Mo2 C11 117.4(3) . . ?
C10 Mo2 C11 73.8(2) . . ?
N1 Ni1 N9 92.19(18) . . ?
N1 Ni1 N19 171.85(18) . . ?
N9 Ni1 N19 84.62(18) . . ?
N1 Ni1 N20 93.06(18) . . ?
N9 Ni1 N20 93.34(19) . . ?
N19 Ni1 N20 79.67(18) . . ?
N1 Ni1 N17 92.14(18) . . ?
N9 Ni1 N17 92.10(19) . . ?
N19 Ni1 N17 95.47(18) . . ?
N20 Ni1 N17 172.32(18) . . ?
N1 Ni1 N18 90.25(17) . . ?
N9 Ni1 N18 171.27(19) . . ?
N19 Ni1 N18 94.02(17) . . ?
N20 Ni1 N18 94.90(18) . . ?
N17 Ni1 N18 79.43(19) . . ?
N2 Ni2 N10 93.06(19) . . ?
N2 Ni2 N21 97.25(19) . . ?
N10 Ni2 N21 93.4(2) . . ?
N2 Ni2 N22 88.51(19) . . ?
N10 Ni2 N22 172.3(2) . . ?
N21 Ni2 N22 78.9(2) . . ?
N2 Ni2 N24 92.5(2) . . ?
N10 Ni2 N24 96.2(2) . . ?
N21 Ni2 N24 166.0(2) . . ?
N22 Ni2 N24 91.3(2) . . ?
N2 Ni2 N23 171.3(2) . . ?
N10 Ni2 N23 89.51(19) . . ?
N21 Ni2 N23 90.89(19) . . ?
N22 Ni2 N23 90.06(19) . . ?
N24 Ni2 N23 79.0(2) . . ?
N3 Ni3 N28 93.1(2) . . ?
N3 Ni3 N27 172.2(2) . . ?
N28 Ni3 N27 79.6(2) . . ?
N3 Ni3 N25 94.4(2) . . ?
N28 Ni3 N25 169.1(2) . . ?
N27 Ni3 N25 92.4(2) . . ?
N3 Ni3 N11 91.4(2) . . ?
N28 Ni3 N11 94.3(2) . . ?
N27 Ni3 N11 92.0(2) . . ?
N25 Ni3 N11 93.3(2) . . ?
N3 Ni3 N26 89.8(2) . . ?
N28 Ni3 N26 93.2(2) . . ?
N27 Ni3 N26 87.7(3) . . ?
N25 Ni3 N26 79.0(3) . . ?
N11 Ni3 N26 172.3(2) . . ?
C1 N1 Ni1 171.9(4) . . ?
C2 N2 Ni2 165.4(5) . . ?
C3 N3 Ni3 171.7(5) . . ?
C9 N9 Ni1 165.2(4) . . ?
C10 N10 Ni2 161.7(5) . . ?
C11 N11 Ni3 166.0(5) . . ?
C33 N17 C37 118.2(5) . . ?
C33 N17 Ni1 128.7(4) . . ?
C37 N17 Ni1 113.2(4) . . ?
C42 N18 C38 118.1(5) . . ?
C42 N18 Ni1 130.0(4) . . ?
C38 N18 Ni1 112.0(4) . . ?
C17 N19 C21 117.9(5) . . ?
C17 N19 Ni1 128.9(4) . . ?
C21 N19 Ni1 112.6(4) . . ?
C26 N20 C22 118.1(5) . . ?
C26 N20 Ni1 128.4(4) . . ?
C22 N20 Ni1 113.5(4) . . ?
C49 N21 C53 117.5(5) . . ?
C49 N21 Ni2 128.9(4) . . ?
C53 N21 Ni2 112.7(4) . . ?
C58 N22 C54 117.9(6) . . ?
C58 N22 Ni2 128.2(5) . . ?
C54 N22 Ni2 113.8(4) . . ?
C65 N23 C69 117.7(5) . . ?
C65 N23 Ni2 129.6(4) . . ?
C69 N23 Ni2 112.7(4) . . ?
C74 N24 C70 117.3(6) . . ?
C74 N24 Ni2 129.2(5) . . ?
C70 N24 Ni2 113.0(4) . . ?
C79 N25 C83 117.9(6) . . ?
C79 N25 Ni3 128.5(6) . . ?
C83 N25 Ni3 113.4(5) . . ?
C88 N26 C84 117.1(7) . . ?
C88 N26 Ni3 130.3(5) . . ?
C84 N26 Ni3 112.5(6) . . ?
C95 N27 C99 117.4(6) . . ?
C95 N27 Ni3 128.9(5) . . ?
C99 N27 Ni3 113.5(4) . . ?
C104 N28 C100 117.3(6) . . ?
C104 N28 Ni3 129.5(4) . . ?
C100 N28 Ni3 113.0(5) . . ?
N1 C1 Mo1 177.5(5) . . ?
N2 C2 Mo1 175.5(5) . . ?
N3 C3 Mo1 179.0(5) . . ?
N4 C4 Mo1 177.3(6) . . ?
N5 C5 Mo1 176.5(6) . . ?
N6 C6 Mo1 176.8(7) . . ?
N7 C7 Mo1 178.5(6) . . ?
N8 C8 Mo1 177.2(6) . . ?
N9 C9 Mo2 177.8(5) . . ?
N10 C10 Mo2 175.0(5) . . ?
N11 C11 Mo2 173.4(6) . . ?
N12 C12 Mo2 177.6(8) . . ?
N13 C13 Mo2 178.0(15) . . ?
N14 C14 Mo2 177.3(12) . . ?
N15 C15 Mo2 179.1(12) . . ?
N16 C16 Mo2 175.8(9) . . ?
N19 C17 C18 124.0(6) . . ?
C19 C18 C17 119.5(6) . . ?
C19 C18 C29 123.6(7) . . ?
C17 C18 C29 116.9(7) . . ?
C18 C19 C20 118.1(6) . . ?
C18 C19 C30 123.3(8) . . ?
C20 C19 C30 118.6(8) . . ?
C21 C20 C19 118.0(6) . . ?
C21 C20 C27 117.0(6) . . ?
C19 C20 C27 125.0(6) . . ?
N19 C21 C20 122.4(6) . . ?
N19 C21 C22 117.1(5) . . ?
C20 C21 C22 120.4(5) . . ?
N20 C22 C23 122.5(6) . . ?
N20 C22 C21 117.0(5) . . ?
C23 C22 C21 120.5(5) . . ?
C22 C23 C24 118.0(6) . . ?
C22 C23 C28 117.3(6) . . ?
C24 C23 C28 124.7(6) . . ?
C25 C24 C23 118.3(5) . . ?
C25 C24 C31 119.7(7) . . ?
C23 C24 C31 122.0(7) . . ?
C24 C25 C26 119.5(6) . . ?
C24 C25 C32 121.8(6) . . ?
C26 C25 C32 118.7(6) . . ?
N20 C26 C25 123.5(6) . . ?
C28 C27 C20 122.7(6) . . ?
C27 C28 C23 121.5(6) . . ?
N17 C33 C34 124.1(6) . . ?
C35 C34 C33 118.4(6) . . ?
C35 C34 C45 123.2(6) . . ?
C33 C34 C45 118.4(6) . . ?
C34 C35 C36 118.4(6) . . ?
C34 C35 C46 120.9(7) . . ?
C36 C35 C46 120.6(7) . . ?
C37 C36 C35 119.1(6) . . ?
C37 C36 C43 116.9(7) . . ?
C35 C36 C43 124.0(7) . . ?
N17 C37 C36 121.6(6) . . ?
N17 C37 C38 116.8(5) . . ?
C36 C37 C38 121.6(6) . . ?
N18 C38 C39 121.6(6) . . ?
N18 C38 C37 118.1(5) . . ?
C39 C38 C37 120.3(6) . . ?
C40 C39 C38 118.6(6) . . ?
C40 C39 C44 124.9(7) . . ?
C38 C39 C44 116.5(7) . . ?
C41 C40 C39 119.0(6) . . ?
C41 C40 C47 120.3(7) . . ?
C39 C40 C47 120.7(7) . . ?
C40 C41 C42 117.6(6) . . ?
C40 C41 C48 122.4(6) . . ?
C42 C41 C48 119.9(7) . . ?
N18 C42 C41 124.9(6) . . ?
C44 C43 C36 122.0(7) . . ?
C43 C44 C39 122.7(7) . . ?
N21 C49 C50 125.5(7) . . ?
C51 C50 C49 117.0(7) . . ?
C51 C50 C61 124.9(8) . . ?
C49 C50 C61 118.1(8) . . ?
C50 C51 C52 119.5(6) . . ?
C50 C51 C62 119.9(9) . . ?
C52 C51 C62 120.6(9) . . ?
C53 C52 C51 118.6(7) . . ?
C53 C52 C59 116.4(8) . . ?
C51 C52 C59 125.0(7) . . ?
N21 C53 C52 121.7(6) . . ?
N21 C53 C54 116.9(5) . . ?
C52 C53 C54 121.4(6) . . ?
N22 C54 C55 122.2(7) . . ?
N22 C54 C53 116.3(5) . . ?
C55 C54 C53 121.5(7) . . ?
C54 C55 C56 117.0(8) . . ?
C54 C55 C60 116.4(8) . . ?
C56 C55 C60 126.5(8) . . ?
C57 C56 C55 119.9(7) . . ?
C57 C56 C63 124.3(10) . . ?
C55 C56 C63 115.7(11) . . ?
C58 C57 C56 116.9(8) . . ?
C58 C57 C64 119.6(11) . . ?
C56 C57 C64 123.5(9) . . ?
N22 C58 C57 125.9(8) . . ?
C60 C59 C52 122.4(7) . . ?
C59 C60 C55 121.8(7) . . ?
N23 C65 C66 124.6(6) . . ?
C67 C66 C65 117.7(7) . . ?
C67 C66 C75 124.7(6) . . ?
C65 C66 C75 117.6(7) . . ?
C66 C67 C68 119.2(6) . . ?
C66 C67 C76 121.6(8) . . ?
C68 C67 C76 119.2(7) . . ?
C69 C68 C67 117.7(7) . . ?
C69 C68 C163 116.4(7) . . ?
C67 C68 C163 126.0(7) . . ?
N23 C69 C68 122.9(6) . . ?
N23 C69 C70 116.9(5) . . ?
C68 C69 C70 120.1(6) . . ?
N24 C70 C71 122.5(7) . . ?
N24 C70 C69 116.4(6) . . ?
C71 C70 C69 121.1(6) . . ?
C211 C71 C70 116.8(8) . . ?
C211 C71 C72 124.6(7) . . ?
C70 C71 C72 118.6(7) . . ?
C73 C72 C71 118.5(7) . . ?
C73 C72 C77 121.6(9) . . ?
C71 C72 C77 119.7(8) . . ?
C72 C73 C74 117.8(8) . . ?
C72 C73 C78 123.8(8) . . ?
C74 C73 C78 118.4(8) . . ?
N24 C74 C73 125.2(7) . . ?
N25 C79 C80 124.5(9) . . ?
C81 C80 C79 117.7(8) . . ?
C81 C80 C91 123.2(8) . . ?
C79 C80 C91 119.0(9) . . ?
C80 C81 C82 119.3(8) . . ?
C80 C81 C92 120.2(10) . . ?
C82 C81 C92 120.5(11) . . ?
C81 C82 C83 119.2(10) . . ?
C81 C82 C89 125.9(9) . . ?
C83 C82 C89 114.7(10) . . ?
N25 C83 C82 121.0(8) . . ?
N25 C83 C84 117.3(7) . . ?
C82 C83 C84 121.8(9) . . ?
N26 C84 C85 122.3(8) . . ?
N26 C84 C83 116.9(8) . . ?
C85 C84 C83 120.9(8) . . ?
C86 C85 C90 123.9(11) . . ?
C86 C85 C84 118.3(9) . . ?
C90 C85 C84 117.8(11) . . ?
C87 C86 C85 119.4(10) . . ?
C87 C86 C93 119.5(11) . . ?
C85 C86 C93 121.0(10) . . ?
C86 C87 C88 117.6(9) . . ?
C86 C87 C94 123.8(9) . . ?
C88 C87 C94 118.6(8) . . ?
N26 C88 C87 125.1(8) . . ?
C90 C89 C82 122.2(10) . . ?
C89 C90 C85 122.3(12) . . ?
N27 C95 C96 124.1(8) . . ?
C97 C96 C95 118.0(8) . . ?
C97 C96 C107 123.4(8) . . ?
C95 C96 C107 118.6(9) . . ?
C96 C97 C98 120.0(7) . . ?
C96 C97 C108 119.2(10) . . ?
C98 C97 C108 120.8(9) . . ?
C97 C98 C99 117.2(8) . . ?
C97 C98 C105 124.4(7) . . ?
C99 C98 C105 118.4(8) . . ?
N27 C99 C98 123.1(7) . . ?
N27 C99 C100 116.7(5) . . ?
C98 C99 C100 120.1(7) . . ?
N28 C100 C101 123.3(7) . . ?
N28 C100 C99 116.6(6) . . ?
C101 C100 C99 120.1(6) . . ?
C100 C101 C106 117.5(8) . . ?
C100 C101 C102 118.0(7) . . ?
C106 C101 C102 124.5(7) . . ?
C103 C102 C101 118.4(6) . . ?
C103 C102 C109 120.2(8) . . ?
C101 C102 C109 121.4(8) . . ?
C102 C103 C104 118.3(7) . . ?
C102 C103 C110 123.4(7) . . ?
C104 C103 C110 118.3(7) . . ?
N28 C104 C103 124.6(6) . . ?
C106 C105 C98 121.2(7) . . ?
C105 C106 C101 122.7(8) . . ?
N29 C111 C112 180(2) . . ?
N30 C113 C114 174.7(19) . . ?
N31 C116 C115 178(2) . 4_575 ?
N32 C118 C117 178(3) 3_666 3_666 ?
N33 C119 C120 175(3) . 4_575 ?
C211 C163 C68 121.9(7) . . ?
C163 C211 C71 123.0(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C7 2.125(7) . ?
Mo1 C1 2.131(5) . ?
Mo1 C3 2.147(6) . ?
Mo1 C8 2.146(7) . ?
Mo1 C2 2.155(6) . ?
Mo1 C6 2.152(6) . ?
Mo1 C5 2.160(7) . ?
Mo1 C4 2.161(6) . ?
Mo2 C14 2.136(9) . ?
Mo2 C9 2.147(6) . ?
Mo2 C12 2.147(9) . ?
Mo2 C16 2.147(9) . ?
Mo2 C15 2.139(12) . ?
Mo2 C13 2.155(9) . ?
Mo2 C10 2.170(7) . ?
Mo2 C11 2.183(8) . ?
Ni1 N1 2.023(5) . ?
Ni1 N9 2.053(5) . ?
Ni1 N19 2.078(4) . ?
Ni1 N20 2.085(4) . ?
Ni1 N17 2.086(5) . ?
Ni1 N18 2.099(5) . ?
Ni2 N2 2.041(5) . ?
Ni2 N10 2.047(5) . ?
Ni2 N21 2.079(5) . ?
Ni2 N22 2.080(5) . ?
Ni2 N24 2.081(5) . ?
Ni2 N23 2.089(5) . ?
Ni3 N3 2.024(5) . ?
Ni3 N28 2.075(5) . ?
Ni3 N27 2.073(5) . ?
Ni3 N25 2.081(6) . ?
Ni3 N11 2.084(7) . ?
Ni3 N26 2.116(7) . ?
N1 C1 1.141(7) . ?
N2 C2 1.148(7) . ?
N3 C3 1.141(7) . ?
N4 C4 1.151(8) . ?
N5 C5 1.139(10) . ?
N6 C6 1.145(8) . ?
N7 C7 1.151(9) . ?
N8 C8 1.131(9) . ?
N9 C9 1.140(7) . ?
N10 C10 1.143(8) . ?
N11 C11 1.136(9) . ?
N12 C12 1.164(12) . ?
N13 C13 1.147(12) . ?
N14 C14 1.143(11) . ?
N15 C15 1.149(14) . ?
N16 C16 1.139(11) . ?
N17 C33 1.323(7) . ?
N17 C37 1.356(7) . ?
N18 C42 1.317(8) . ?
N18 C38 1.359(7) . ?
N19 C17 1.310(7) . ?
N19 C21 1.373(7) . ?
N20 C26 1.330(7) . ?
N20 C22 1.344(7) . ?
N21 C49 1.318(8) . ?
N21 C53 1.362(7) . ?
N22 C58 1.322(9) . ?
N22 C54 1.346(8) . ?
N23 C65 1.310(8) . ?
N23 C69 1.355(8) . ?
N24 C74 1.306(9) . ?
N24 C70 1.355(8) . ?
N25 C79 1.309(10) . ?
N25 C83 1.368(11) . ?
N26 C88 1.324(10) . ?
N26 C84 1.371(9) . ?
N27 C95 1.339(10) . ?
N27 C99 1.345(9) . ?
N28 C104 1.321(8) . ?
N28 C100 1.355(8) . ?
N29 C111 1.13(2) . ?
N30 C113 1.19(2) . ?
N31 C116 1.158(16) . ?
N32 C118 1.116(18) 3_666 ?
N33 C119 1.22(2) . ?
C17 C18 1.401(9) . ?
C18 C19 1.368(11) . ?
C18 C29 1.530(11) . ?
C19 C20 1.436(11) . ?
C19 C30 1.494(11) . ?
C20 C21 1.398(8) . ?
C20 C27 1.439(10) . ?
C21 C22 1.430(8) . ?
C22 C23 1.410(8) . ?
C23 C24 1.426(9) . ?
C23 C28 1.438(10) . ?
C24 C25 1.363(10) . ?
C24 C31 1.499(8) . ?
C25 C26 1.396(8) . ?
C25 C32 1.495(9) . ?
C27 C28 1.325(11) . ?
C33 C34 1.398(9) . ?
C34 C35 1.373(10) . ?
C34 C45 1.520(10) . ?
C35 C36 1.415(10) . ?
C35 C46 1.526(10) . ?
C36 C37 1.396(9) . ?
C36 C43 1.444(11) . ?
C37 C38 1.422(9) . ?
C38 C39 1.410(9) . ?
C39 C40 1.409(11) . ?
C39 C44 1.452(10) . ?
C40 C41 1.385(11) . ?
C40 C47 1.523(11) . ?
C41 C42 1.397(9) . ?
C41 C48 1.502(10) . ?
C43 C44 1.317(12) . ?
C49 C50 1.397(10) . ?
C50 C51 1.384(13) . ?
C50 C61 1.489(12) . ?
C51 C52 1.405(12) . ?
C51 C62 1.510(10) . ?
C52 C53 1.405(8) . ?
C52 C59 1.439(12) . ?
C53 C54 1.429(9) . ?
C54 C55 1.402(8) . ?
C55 C56 1.444(14) . ?
C55 C60 1.447(14) . ?
C56 C57 1.366(14) . ?
C56 C63 1.547(11) . ?
C57 C58 1.383(11) . ?
C57 C64 1.499(14) . ?
C59 C60 1.362(15) . ?
C65 C66 1.411(9) . ?
C66 C67 1.389(11) . ?
C66 C75 1.485(11) . ?
C67 C68 1.409(11) . ?
C67 C76 1.520(10) . ?
C68 C69 1.412(9) . ?
C68 C163 1.445(11) . ?
C69 C70 1.436(10) . ?
C70 C71 1.406(10) . ?
C71 C211 1.407(10) . ?
C71 C72 1.411(13) . ?
C72 C73 1.379(12) . ?
C72 C77 1.521(11) . ?
C73 C74 1.410(10) . ?
C73 C78 1.525(13) . ?
C79 C80 1.416(10) . ?
C80 C81 1.362(15) . ?
C80 C91 1.496(12) . ?
C81 C82 1.399(15) . ?
C81 C92 1.537(12) . ?
C82 C83 1.406(11) . ?
C82 C89 1.475(18) . ?
C83 C84 1.423(12) . ?
C84 C85 1.404(14) . ?
C85 C86 1.413(15) . ?
C85 C90 1.399(14) . ?
C86 C87 1.380(13) . ?
C86 C93 1.548(16) . ?
C87 C88 1.402(12) . ?
C87 C94 1.499(13) . ?
C89 C90 1.348(18) . ?
C95 C96 1.389(10) . ?
C96 C97 1.385(14) . ?
C96 C107 1.514(12) . ?
C97 C98 1.397(13) . ?
C97 C108 1.527(10) . ?
C98 C99 1.415(9) . ?
C98 C105 1.390(13) . ?
C99 C100 1.444(10) . ?
C100 C101 1.395(10) . ?
C101 C106 1.415(11) . ?
C101 C102 1.425(12) . ?
C102 C103 1.385(11) . ?
C102 C109 1.526(11) . ?
C103 C104 1.403(9) . ?
C103 C110 1.513(11) . ?
C105 C106 1.367(14) . ?
C111 C112 1.41(2) . ?
C113 C114 1.53(3) . ?
C115 C116 1.356(17) 4_576 ?
C116 C115 1.356(17) 4_575 ?
C117 C118 1.45(2) 3_666 ?
C118 N32 1.116(18) 3_666 ?
C118 C117 1.45(2) 3_666 ?
C119 C120 1.35(3) 4_575 ?
C120 C119 1.35(3) 4_576 ?
C163 C211 1.340(12) . ?
O4 O3 2.16(3) 1_545 ?
O3 O4 2.16(3) 1_565 ?
O6 O8 2.21(4) 3_566 ?
O8 O6 2.21(4) 3_566 ?
