#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/53/7035307.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_7035307
loop_
_publ_author_name
'Nowicka, Beata'
'Näther, Christian'
'Halemba, Alexandra'
'Reczyński, Mateusz'
'Sieklucka, Barbara'
_publ_section_title
;
 New topology of CN-bridged clusters: dodecanuclear face-sharing defective
 cubes based on octacyanometallates(iv) and nickel(ii) with diimine
 ligands.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12780
_journal_page_last               12787
_journal_paper_doi               10.1039/c5dt01789k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C130.6 H98.4 Mo4 N48 Ni8 O14.6'
_chemical_formula_weight         3427.21
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-12 deposited with the CCDC.
2015-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                95.044(3)
_cell_angle_beta                 107.310(3)
_cell_angle_gamma                109.261(3)
_cell_formula_units_Z            1
_cell_length_a                   14.1796(5)
_cell_length_b                   15.6667(7)
_cell_length_c                   21.9922(9)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.4
_cell_volume                     4308.3(3)
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_collection       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32078
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.407
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_correction_T_min  0.7728
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red and X-Shape (STOE, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1727
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.724
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         15040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0984P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11128
_reflns_number_total             15040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01789k2.cif
_cod_data_source_block           beata7new
_cod_depositor_comments
'Adding full bibliography for 7035307--7035308.cif.'
_cod_original_formula_sum        'C130.60 H98.40 Mo4 N48 Ni8 O14.60'
_cod_database_code               7035307
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.26907(3) 0.30114(3) 0.54470(2) 0.04647(13) Uani 1 1 d . . . . .
C1 C 0.2806(4) 0.3510(4) 0.6432(3) 0.0541(13) Uani 1 1 d . . . . .
N1 N 0.2944(3) 0.3800(3) 0.6961(2) 0.0549(11) Uani 1 1 d . . . . .
C2 C 0.1365(4) 0.1947(4) 0.5590(3) 0.0523(12) Uani 1 1 d . . . . .
N2 N 0.0668(4) 0.1396(3) 0.5645(3) 0.0648(13) Uani 1 1 d . . . . .
C3 C 0.3566(4) 0.4482(4) 0.5625(3) 0.0525(12) Uani 1 1 d . . . . .
N3 N 0.4013(3) 0.5254(3) 0.5724(2) 0.0564(11) Uani 1 1 d . . . . .
C4 C 0.1687(4) 0.2562(4) 0.4440(3) 0.0530(12) Uani 1 1 d . . . . .
N4 N 0.1156(4) 0.2319(3) 0.3899(3) 0.0602(12) Uani 1 1 d . . . . .
C5 C 0.4156(4) 0.3064(4) 0.6122(3) 0.0522(12) Uani 1 1 d . . . . .
N5 N 0.4977(3) 0.3088(3) 0.6452(2) 0.0570(11) Uani 1 1 d . . . . .
C6 C 0.3742(4) 0.3246(3) 0.4882(3) 0.0520(12) Uani 1 1 d . . . . .
N6 N 0.4299(3) 0.3332(3) 0.4590(2) 0.0556(11) Uani 1 1 d . . . . .
C7 C 0.1531(4) 0.3666(4) 0.5314(3) 0.0563(13) Uani 1 1 d . . . . .
N7 N 0.0924(4) 0.4012(4) 0.5245(3) 0.0721(14) Uani 1 1 d . . . . .
C8 C 0.2798(4) 0.1684(4) 0.5208(3) 0.0542(13) Uani 1 1 d . . . . .
N8 N 0.2856(4) 0.0981(3) 0.5082(2) 0.0589(11) Uani 1 1 d . . . . .
Mo2 Mo 0.73033(3) 0.65311(3) 0.82861(2) 0.05188(14) Uani 1 1 d . . . . .
C11 C 0.8260(4) 0.7133(4) 0.7725(3) 0.0601(14) Uani 1 1 d . . . . .
N11 N 0.8789(4) 0.7445(4) 0.7438(2) 0.0683(14) Uani 1 1 d . . . . .
C12 C 0.5695(4) 0.5626(4) 0.8163(3) 0.0609(14) Uani 1 1 d . . . . .
N12 N 0.4869(3) 0.5104(3) 0.8099(2) 0.0618(12) Uani 1 1 d . . . . .
C13 C 0.6323(4) 0.6535(4) 0.7326(3) 0.0574(14) Uani 1 1 d . . . . .
N13 N 0.5844(3) 0.6568(3) 0.6811(2) 0.0549(11) Uani 1 1 d . . . . .
C14 C 0.7346(4) 0.6139(4) 0.9206(3) 0.0586(14) Uani 1 1 d . . . . .
N14 N 0.7405(4) 0.5906(4) 0.9691(3) 0.0726(15) Uani 1 1 d . . . . .
C15 C 0.8481(5) 0.7793(4) 0.8954(3) 0.0650(15) Uani 1 1 d . . . . .
N15 N 0.9114(5) 0.8460(4) 0.9312(3) 0.0869(17) Uani 1 1 d . . . . .
C16 C 0.8759(4) 0.6267(4) 0.8654(3) 0.0612(14) Uani 1 1 d . . . . .
N16 N 0.9537(4) 0.6118(4) 0.8832(3) 0.0685(14) Uani 1 1 d . . . . .
C17 C 0.7039(4) 0.5217(4) 0.7774(3) 0.0575(14) Uani 1 1 d . . . . .
N17 N 0.6870(3) 0.4487(4) 0.7480(3) 0.0612(12) Uani 1 1 d . . . . .
C18 C 0.6546(6) 0.7478(6) 0.8445(3) 0.0781(18) Uani 1 1 d . . . . .
N18 N 0.6124(6) 0.7957(7) 0.8516(4) 0.116(3) Uani 1 1 d . . . . .
Ni1 Ni 0.47885(5) 0.66402(4) 0.59757(3) 0.05016(18) Uani 1 1 d . . . . .
N21 N 0.3893(3) 0.6840(3) 0.6538(2) 0.0593(12) Uani 1 1 d . . . . .
N22 N 0.5437(3) 0.8082(3) 0.6255(2) 0.0551(11) Uani 1 1 d . . . . .
C21 C 0.3178(5) 0.6205(5) 0.6704(4) 0.0792(19) Uani 1 1 d . . . . .
H21 H 0.2983 0.5570 0.6528 0.095 Uiso 1 1 calc R U . . .
C22 C 0.2705(6) 0.6446(6) 0.7132(4) 0.092(2) Uani 1 1 d . . . . .
H22 H 0.2195 0.5981 0.7243 0.111 Uiso 1 1 calc R U . . .
C23 C 0.2982(6) 0.7353(6) 0.7386(5) 0.097(2) Uani 1 1 d . . . . .
H23 H 0.2652 0.7517 0.7671 0.117 Uiso 1 1 calc R U . . .
C24 C 0.3748(5) 0.8055(5) 0.7236(4) 0.0753(18) Uani 1 1 d . . . . .
C25 C 0.4089(6) 0.8991(6) 0.7476(4) 0.086(2) Uani 1 1 d . . . . .
H25 H 0.3792 0.9195 0.7767 0.103 Uiso 1 1 calc R U . . .
C26 C 0.4838(5) 0.9636(5) 0.7311(4) 0.084(2) Uani 1 1 d . . . . .
H26 H 0.5044 1.0275 0.7481 0.101 Uiso 1 1 calc R U . . .
C27 C 0.5313(5) 0.9352(4) 0.6884(3) 0.0684(16) Uani 1 1 d . . . . .
C28 C 0.6108(5) 0.9977(4) 0.6719(4) 0.0760(18) Uani 1 1 d . . . . .
H28 H 0.6321 1.0624 0.6862 0.091 Uiso 1 1 calc R U . . .
C29 C 0.6582(5) 0.9631(4) 0.6341(4) 0.0763(19) Uani 1 1 d . . . . .
H29 H 0.7145 1.0038 0.6233 0.092 Uiso 1 1 calc R U . . .
C30 C 0.6224(5) 0.8686(4) 0.6124(3) 0.0672(16) Uani 1 1 d . . . . .
H30 H 0.6557 0.8458 0.5868 0.081 Uiso 1 1 calc R U . . .
C31 C 0.4990(4) 0.8400(4) 0.6629(3) 0.0610(14) Uani 1 1 d . . . . .
C32 C 0.4175(4) 0.7737(4) 0.6798(3) 0.0619(14) Uani 1 1 d . . . . .
Ni2 Ni 0.65850(5) 0.33937(5) 0.68037(4) 0.05538(19) Uani 1 1 d . . . . .
N41 N 0.6497(3) 0.2378(3) 0.6098(2) 0.0597(11) Uani 1 1 d . . . . .
N42 N 0.8204(3) 0.3680(3) 0.6997(2) 0.0584(11) Uani 1 1 d . . . . .
C41 C 0.5637(5) 0.1737(4) 0.5650(3) 0.0654(15) Uani 1 1 d . . . . .
H41 H 0.4953 0.1681 0.5658 0.078 Uiso 1 1 calc R U . . .
C42 C 0.5711(6) 0.1148(4) 0.5173(4) 0.0756(18) Uani 1 1 d . . . . .
H42 H 0.5078 0.0692 0.4866 0.091 Uiso 1 1 calc R U . . .
C43 C 0.6671(6) 0.1210(4) 0.5135(4) 0.0760(18) Uani 1 1 d . . . . .
H43 H 0.6714 0.0813 0.4800 0.091 Uiso 1 1 calc R U . . .
C44 C 0.7607(5) 0.1884(4) 0.5607(3) 0.0655(15) Uani 1 1 d . . . . .
C45 C 0.8658(5) 0.2034(5) 0.5619(4) 0.0748(17) Uani 1 1 d . . . . .
H45 H 0.8753 0.1655 0.5300 0.090 Uiso 1 1 calc R U . . .
C46 C 0.9513(5) 0.2689(5) 0.6064(4) 0.0748(18) Uani 1 1 d . . . . .
H46 H 1.0203 0.2774 0.6054 0.090 Uiso 1 1 calc R U . . .
C47 C 0.9396(5) 0.3267(4) 0.6557(3) 0.0664(16) Uani 1 1 d . . . . .
C48 C 1.0268(5) 0.3959(5) 0.7057(4) 0.0746(18) Uani 1 1 d . . . . .
H48 H 1.0977 0.4060 0.7079 0.089 Uiso 1 1 calc R U . . .
C49 C 1.0084(5) 0.4479(5) 0.7507(4) 0.0762(19) Uani 1 1 d . . . . .
H49 H 1.0662 0.4939 0.7847 0.091 Uiso 1 1 calc R U . . .
C50 C 0.9033(4) 0.4326(4) 0.7460(3) 0.0679(16) Uani 1 1 d . . . . .
H50 H 0.8909 0.4697 0.7770 0.081 Uiso 1 1 calc R U . . .
C51 C 0.8378(4) 0.3157(4) 0.6559(3) 0.0578(13) Uani 1 1 d . . . . .
C52 C 0.7470(4) 0.2447(4) 0.6076(3) 0.0575(13) Uani 1 1 d . . . . .
Ni3 Ni 0.35785(5) 0.39248(5) 0.79482(4) 0.05508(19) Uani 1 1 d . . . . .
N61 N 0.2302(4) 0.2747(3) 0.7922(2) 0.0602(12) Uani 1 1 d . . . . .
N62 N 0.4119(3) 0.3735(3) 0.8901(2) 0.0597(12) Uani 1 1 d . . . . .
C61 C 0.1414(5) 0.2278(4) 0.7437(3) 0.0700(17) Uani 1 1 d . . . . .
H61 H 0.1336 0.2422 0.7019 0.084 Uiso 1 1 calc R U . . .
C62 C 0.0576(5) 0.1572(5) 0.7516(4) 0.083(2) Uani 1 1 d . . . . .
H62 H -0.0056 0.1240 0.7153 0.100 Uiso 1 1 calc R U . . .
C63 C 0.0668(5) 0.1364(5) 0.8108(4) 0.086(2) Uani 1 1 d . . . . .
H63 H 0.0094 0.0894 0.8166 0.104 Uiso 1 1 calc R U . . .
C64 C 0.1608(5) 0.1838(4) 0.8637(3) 0.0677(16) Uani 1 1 d . . . . .
C65 C 0.1793(6) 0.1632(5) 0.9272(4) 0.083(2) Uani 1 1 d . . . . .
H65 H 0.1242 0.1165 0.9352 0.099 Uiso 1 1 calc R U . . .
C66 C 0.2731(6) 0.2084(5) 0.9761(4) 0.0811(19) Uani 1 1 d . . . . .
H66 H 0.2846 0.1922 1.0176 0.097 Uiso 1 1 calc R U . . .
C67 C 0.3562(5) 0.2817(5) 0.9649(3) 0.0686(16) Uani 1 1 d . . . . .
C68 C 0.4574(5) 0.3331(5) 1.0136(3) 0.0781(19) Uani 1 1 d . . . . .
H68 H 0.4730 0.3206 1.0562 0.094 Uiso 1 1 calc R U . . .
C69 C 0.5313(5) 0.3997(6) 0.9990(4) 0.083(2) Uani 1 1 d . . . . .
H69 H 0.5999 0.4326 1.0307 0.100 Uiso 1 1 calc R U . . .
C70 C 0.5061(5) 0.4200(5) 0.9368(3) 0.0690(17) Uani 1 1 d . . . . .
H70 H 0.5578 0.4684 0.9276 0.083 Uiso 1 1 calc R U . . .
C71 C 0.3386(4) 0.3042(4) 0.9035(3) 0.0624(14) Uani 1 1 d . . . . .
C72 C 0.2409(4) 0.2541(4) 0.8522(3) 0.0577(13) Uani 1 1 d . . . . .
Ni4 Ni 0.98164(5) 0.82142(6) 0.70446(4) 0.0615(2) Uani 1 1 d . . . . .
N81 N 1.0968(4) 0.8854(4) 0.7972(3) 0.0701(14) Uani 1 1 d . . . . .
N82 N 1.1004(4) 0.9141(4) 0.6788(3) 0.0675(14) Uani 1 1 d . . . . .
C81 C 1.0950(5) 0.8720(6) 0.8554(3) 0.084(2) Uani 1 1 d . . . . .
H81 H 1.0345 0.8247 0.8577 0.101 Uiso 1 1 calc R U . . .
C82 C 1.1756(6) 0.9225(7) 0.9129(4) 0.097(2) Uani 1 1 d . . . . .
H82 H 1.1698 0.9109 0.9536 0.116 Uiso 1 1 calc R U . . .
C83 C 1.2640(6) 0.9896(7) 0.9101(4) 0.096(2) Uani 1 1 d . . . . .
H83 H 1.3227 1.0227 0.9488 0.115 Uiso 1 1 calc R U . . .
C84 C 1.2672(5) 1.0084(5) 0.8514(4) 0.0776(18) Uani 1 1 d . . . . .
C85 C 1.3542(5) 1.0843(5) 0.8434(5) 0.094(3) Uani 1 1 d . . . . .
H85 H 1.4124 1.1232 0.8807 0.113 Uiso 1 1 calc R U . . .
C86 C 1.3518(5) 1.0994(5) 0.7832(6) 0.098(3) Uani 1 1 d . . . . .
H86 H 1.4088 1.1490 0.7794 0.118 Uiso 1 1 calc R U . . .
C87 C 1.2681(5) 1.0442(5) 0.7265(4) 0.078(2) Uani 1 1 d . . . . .
C88 C 1.2633(6) 1.0551(5) 0.6623(5) 0.092(3) Uani 1 1 d . . . . .
H88 H 1.3187 1.1035 0.6560 0.110 Uiso 1 1 calc R U . . .
C89 C 1.1813(6) 0.9979(6) 0.6107(4) 0.085(2) Uani 1 1 d . . . . .
H89 H 1.1782 1.0058 0.5680 0.101 Uiso 1 1 calc R U . . .
C90 C 1.1004(5) 0.9264(5) 0.6201(4) 0.080(2) Uani 1 1 d . . . . .
H90 H 1.0434 0.8853 0.5831 0.096 Uiso 1 1 calc R U . . .
C91 C 1.1823(4) 0.9712(4) 0.7312(4) 0.0688(16) Uani 1 1 d . . . . .
C92 C 1.1833(4) 0.9557(4) 0.7953(3) 0.0666(15) Uani 1 1 d . . . . .
O1 O 0.3576(3) 0.6722(3) 0.5148(2) 0.0596(9) Uani 1 1 d . . . . .
O2 O 0.6466(3) 0.2466(3) 0.7430(2) 0.0678(11) Uani 1 1 d . . . . .
O3 O 0.6700(4) 0.4289(3) 0.6095(2) 0.0778(12) Uani 1 1 d . . . . .
C95 C 0.6345(10) 0.4958(9) 0.6017(6) 0.097(3) Uani 0.7 1 d . . P A 1
H95A H 0.6515 0.5234 0.5661 0.146 Uiso 0.7 1 calc R U P A 1
H95B H 0.5571 0.4711 0.5912 0.146 Uiso 0.7 1 calc R U P A 1
H95C H 0.6682 0.5430 0.6420 0.146 Uiso 0.7 1 calc R U P A 1
C95' C 0.7343(16) 0.5166(14) 0.6152(10) 0.065(5) Uani 0.3 1 d . . P A 2
H95D H 0.7168 0.5344 0.5729 0.098 Uiso 0.3 1 calc R U P A 2
H95E H 0.7244 0.5577 0.6470 0.098 Uiso 0.3 1 calc R U P A 2
H95F H 0.8087 0.5215 0.6300 0.098 Uiso 0.3 1 calc R U P A 2
O4 O 0.4467(3) 0.3169(3) 0.7732(2) 0.0621(10) Uani 1 1 d . . . . .
O5 O 0.2737(3) 0.4709(3) 0.8179(2) 0.0620(10) Uani 1 1 d . . . . .
O6 O 0.9230(4) 0.9268(3) 0.7084(2) 0.0710(12) Uani 1 1 d . . . . .
C96 C 0.862(2) 0.9222(18) 0.7331(18) 0.115(13) Uani 0.3 1 d . . P . .
H96A H 0.8431 0.9768 0.7307 0.172 Uiso 0.3 1 calc R U P . .
H96B H 0.7984 0.8665 0.7110 0.172 Uiso 0.3 1 calc R U P . .
H96C H 0.8926 0.9194 0.7788 0.172 Uiso 0.3 1 calc R U P . .
O7 O 1.0461(3) 0.7188(4) 0.6999(2) 0.0809(13) Uani 1 1 d . . . . .
O8 O 0.8496(17) 0.5615(17) 0.6190(18) 0.161(12) Uani 0.3 1 d . . P B 1
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
C5 Mo1 C4 143.3(2) . .
C5 Mo1 C3 81.97(19) . .
C4 Mo1 C3 107.96(19) . .
C5 Mo1 C8 73.4(2) . .
C4 Mo1 C8 78.7(2) . .
C3 Mo1 C8 142.61(19) . .
C5 Mo1 C7 141.9(2) . .
C4 Mo1 C7 73.3(2) . .
C3 Mo1 C7 73.17(19) . .
C8 Mo1 C7 141.05(19) . .
C5 Mo1 C6 76.8(2) . .
C4 Mo1 C6 73.30(19) . .
C3 Mo1 C6 72.0(2) . .
C8 Mo1 C6 75.20(18) . .
C7 Mo1 C6 120.2(2) . .
C5 Mo1 C1 70.5(2) . .
C4 Mo1 C1 145.75(19) . .
C3 Mo1 C1 76.19(19) . .
C8 Mo1 C1 119.3(2) . .
C7 Mo1 C1 75.7(2) . .
C6 Mo1 C1 136.85(18) . .
C5 Mo1 C2 109.14(19) . .
C4 Mo1 C2 83.6(2) . .
C3 Mo1 C2 144.4(2) . .
C8 Mo1 C2 71.81(19) . .
C7 Mo1 C2 78.58(19) . .
C6 Mo1 C2 142.7(2) . .
C1 Mo1 C2 76.16(19) . .
N1 C1 Mo1 175.0(4) . .
C1 N1 Ni3 153.4(5) . .
N2 C2 Mo1 178.0(5) . .
N3 C3 Mo1 178.8(5) . .
C3 N3 Ni1 175.0(5) . .
N4 C4 Mo1 179.4(5) . .
C4 N4 Ni4 175.5(5) . 2_666
N5 C5 Mo1 175.2(5) . .
C5 N5 Ni2 159.7(4) . .
N6 C6 Mo1 176.9(5) . .
C6 N6 Ni1 174.6(4) . 2_666
N7 C7 Mo1 179.8(7) . .
N8 C8 Mo1 179.9(7) . .
C17 Mo2 C11 87.9(2) . .
C17 Mo2 C13 79.1(2) . .
C11 Mo2 C13 68.85(19) . .
C17 Mo2 C14 96.6(2) . .
C11 Mo2 C14 144.5(2) . .
C13 Mo2 C14 146.61(18) . .
C17 Mo2 C18 144.1(2) . .
C11 Mo2 C18 105.3(3) . .
C13 Mo2 C18 75.1(2) . .
C14 Mo2 C18 91.5(3) . .
C17 Mo2 C15 145.5(2) . .
C11 Mo2 C15 77.3(2) . .
C13 Mo2 C15 122.1(2) . .
C14 Mo2 C15 79.5(2) . .
C18 Mo2 C15 70.3(3) . .
C17 Mo2 C16 72.2(2) . .
C11 Mo2 C16 74.1(2) . .
C13 Mo2 C16 133.4(2) . .
C14 Mo2 C16 73.9(2) . .
C18 Mo2 C16 143.2(2) . .
C15 Mo2 C16 73.9(2) . .
C17 Mo2 C12 72.7(2) . .
C11 Mo2 C12 140.8(2) . .
C13 Mo2 C12 74.12(19) . .
C14 Mo2 C12 73.0(2) . .
C18 Mo2 C12 76.5(3) . .
C15 Mo2 C12 135.9(2) . .
C16 Mo2 C12 127.6(2) . .
N11 C11 Mo2 178.2(5) . .
C11 N11 Ni4 169.7(6) . .
N12 C12 Mo2 175.7(6) . .
C12 N12 Ni3 164.6(5) . .
N13 C13 Mo2 176.6(4) . .
C13 N13 Ni1 169.1(5) . .
N14 C14 Mo2 176.2(6) . .
N15 C15 Mo2 179.4(7) . .
N16 C16 Mo2 177.9(6) . .
N17 C17 Mo2 178.4(5) . .
C17 N17 Ni2 166.5(5) . .
N18 C18 Mo2 178.1(7) . .
N3 Ni1 N13 92.70(18) . .
N3 Ni1 N6 94.39(19) . 2_666
N13 Ni1 N6 96.91(19) . 2_666
N3 Ni1 N21 94.31(18) . .
N13 Ni1 N21 86.77(19) . .
N6 Ni1 N21 170.38(18) 2_666 .
N3 Ni1 N22 173.48(19) . .
N13 Ni1 N22 89.57(18) . .
N6 Ni1 N22 91.40(18) 2_666 .
N21 Ni1 N22 79.71(18) . .
N3 Ni1 O1 87.15(17) . .
N13 Ni1 O1 174.39(17) . .
N6 Ni1 O1 88.70(17) 2_666 .
N21 Ni1 O1 87.64(17) . .
N22 Ni1 O1 89.98(17) . .
C21 N21 C32 118.6(6) . .
C21 N21 Ni1 128.3(5) . .
C32 N21 Ni1 112.7(3) . .
C30 N22 C31 118.4(5) . .
C30 N22 Ni1 129.0(4) . .
C31 N22 Ni1 112.5(3) . .
N21 C21 C22 121.8(7) . .
C23 C22 C21 119.3(7) . .
C22 C23 C24 121.3(8) . .
C25 C24 C23 125.5(7) . .
C25 C24 C32 119.7(6) . .
C23 C24 C32 114.8(7) . .
C26 C25 C24 122.5(7) . .
C25 C26 C27 120.1(7) . .
C28 C27 C31 118.3(7) . .
C28 C27 C26 122.4(6) . .
C31 C27 C26 119.2(6) . .
C29 C28 C27 118.3(6) . .
C30 C29 C28 119.1(6) . .
N22 C30 C29 123.3(7) . .
N22 C31 C27 122.4(5) . .
N22 C31 C32 118.1(6) . .
C27 C31 C32 119.4(6) . .
N21 C32 C24 124.1(5) . .
N21 C32 C31 116.8(6) . .
C24 C32 C31 119.0(6) . .
N17 Ni2 N5 93.62(19) . .
N17 Ni2 N41 171.86(18) . .
N5 Ni2 N41 93.03(19) . .
N17 Ni2 N42 92.94(19) . .
N5 Ni2 N42 170.3(2) . .
N41 Ni2 N42 79.90(19) . .
N17 Ni2 O2 94.46(19) . .
N5 Ni2 O2 93.35(17) . .
N41 Ni2 O2 89.83(19) . .
N42 Ni2 O2 93.25(17) . .
N17 Ni2 O3 89.53(19) . .
N5 Ni2 O3 86.78(18) . .
N41 Ni2 O3 86.16(19) . .
N42 Ni2 O3 86.15(18) . .
O2 Ni2 O3 175.99(19) . .
C41 N41 C52 118.0(6) . .
C41 N41 Ni2 128.8(4) . .
C52 N41 Ni2 113.0(4) . .
C50 N42 C51 119.0(5) . .
C50 N42 Ni2 128.5(5) . .
C51 N42 Ni2 112.4(4) . .
N41 C41 C42 121.8(6) . .
C43 C42 C41 121.4(6) . .
C42 C43 C44 118.3(7) . .
C52 C44 C43 117.0(6) . .
C52 C44 C45 118.7(6) . .
C43 C44 C45 124.3(7) . .
C46 C45 C44 122.3(7) . .
C45 C46 C47 120.2(6) . .
C51 C47 C48 116.8(6) . .
C51 C47 C46 119.7(6) . .
C48 C47 C46 123.5(6) . .
C49 C48 C47 119.7(6) . .
C48 C49 C50 119.2(6) . .
N42 C50 C49 122.2(7) . .
N42 C51 C47 123.1(6) . .
N42 C51 C52 117.9(5) . .
C47 C51 C52 119.0(6) . .
N41 C52 C44 123.5(5) . .
N41 C52 C51 116.4(5) . .
C44 C52 C51 120.2(5) . .
N12 Ni3 N1 95.89(18) . .
N12 Ni3 N62 93.90(18) . .
N1 Ni3 N62 167.3(2) . .
N12 Ni3 N61 172.8(2) . .
N1 Ni3 N61 91.16(18) . .
N62 Ni3 N61 79.36(18) . .
N12 Ni3 O5 90.49(18) . .
N1 Ni3 O5 94.98(18) . .
N62 Ni3 O5 92.98(18) . .
N61 Ni3 O5 87.25(18) . .
N12 Ni3 O4 87.97(18) . .
N1 Ni3 O4 85.82(18) . .
N62 Ni3 O4 86.49(18) . .
N61 Ni3 O4 94.20(18) . .
O5 Ni3 O4 178.33(16) . .
C61 N61 C72 118.8(5) . .
C61 N61 Ni3 128.8(4) . .
C72 N61 Ni3 112.0(4) . .
C70 N62 C71 118.7(5) . .
C70 N62 Ni3 128.4(4) . .
C71 N62 Ni3 113.0(4) . .
N61 C61 C62 122.2(6) . .
C63 C62 C61 119.7(6) . .
C62 C63 C64 120.0(5) . .
C63 C64 C72 117.0(6) . .
C63 C64 C65 123.6(5) . .
C72 C64 C65 119.3(6) . .
C66 C65 C64 121.5(6) . .
C65 C66 C67 119.5(6) . .
C71 C67 C68 117.0(5) . .
C71 C67 C66 119.7(6) . .
C68 C67 C66 123.3(6) . .
C69 C68 C67 119.7(6) . .
C68 C69 C70 119.7(6) . .
N62 C70 C69 122.1(6) . .
N62 C71 C67 122.7(5) . .
N62 C71 C72 117.2(5) . .
C67 C71 C72 120.1(5) . .
N61 C72 C64 122.3(5) . .
N61 C72 C71 117.8(5) . .
C64 C72 C71 119.8(5) . .
N11 Ni4 N4 95.98(19) . 2_666
N11 Ni4 O6 91.4(2) . .
N4 Ni4 O6 90.8(2) 2_666 .
N11 Ni4 N82 170.8(2) . .
N4 Ni4 N82 92.80(19) 2_666 .
O6 Ni4 N82 85.9(2) . .
N11 Ni4 N81 91.16(19) . .
N4 Ni4 N81 172.81(18) 2_666 .
O6 Ni4 N81 89.7(2) . .
N82 Ni4 N81 80.1(2) . .
N11 Ni4 O7 90.8(2) . .
N4 Ni4 O7 89.6(2) 2_666 .
O6 Ni4 O7 177.73(17) . .
N82 Ni4 O7 91.9(2) . .
N81 Ni4 O7 89.6(2) . .
C81 N81 C92 116.8(6) . .
C81 N81 Ni4 130.5(4) . .
C92 N81 Ni4 112.6(4) . .
C90 N82 C91 118.9(5) . .
C90 N82 Ni4 128.6(5) . .
C91 N82 Ni4 112.3(4) . .
N81 C81 C82 124.0(7) . .
C83 C82 C81 118.5(8) . .
C84 C83 C82 119.4(7) . .
C83 C84 C92 119.2(6) . .
C83 C84 C85 123.7(7) . .
C92 C84 C85 117.0(7) . .
C86 C85 C84 120.5(7) . .
C85 C86 C87 122.3(6) . .
C86 C87 C91 119.7(8) . .
C86 C87 C88 124.5(7) . .
C91 C87 C88 115.8(7) . .
C89 C88 C87 120.5(6) . .
C88 C89 C90 119.7(7) . .
N82 C90 C89 122.1(8) . .
N82 C91 C87 123.0(7) . .
N82 C91 C92 118.6(5) . .
C87 C91 C92 118.4(6) . .
N81 C92 C84 121.9(6) . .
N81 C92 C91 116.0(5) . .
C84 C92 C91 122.1(6) . .
C95 O3 Ni2 128.1(6) . .
C95' O3 Ni2 132.0(9) . .
C96 O6 Ni4 119.8(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C5 2.135(6) .
Mo1 C4 2.149(6) .
Mo1 C3 2.160(5) .
Mo1 C8 2.165(7) .
Mo1 C7 2.172(7) .
Mo1 C6 2.174(6) .
Mo1 C1 2.177(7) .
Mo1 C2 2.188(5) .
C1 N1 1.143(7) .
N1 Ni3 2.052(5) .
C2 N2 1.124(6) .
C3 N3 1.131(7) .
N3 Ni1 2.021(4) .
C4 N4 1.151(7) .
N4 Ni4 2.034(5) 2_666
C5 N5 1.159(7) .
N5 Ni2 2.048(4) .
C6 N6 1.140(7) .
N6 Ni1 2.038(5) 2_666
C7 N7 1.142(8) .
C8 N8 1.147(8) .
Mo2 C17 2.117(7) .
Mo2 C11 2.147(5) .
Mo2 C13 2.156(6) .
Mo2 C14 2.156(5) .
Mo2 C18 2.158(8) .
Mo2 C15 2.169(6) .
Mo2 C16 2.171(6) .
Mo2 C12 2.172(5) .
C11 N11 1.138(7) .
N11 Ni4 2.023(5) .
C12 N12 1.145(7) .
N12 Ni3 2.042(4) .
C13 N13 1.150(7) .
N13 Ni1 2.035(5) .
C14 N14 1.145(7) .
C15 N15 1.155(8) .
C16 N16 1.163(7) .
C17 N17 1.175(8) .
N17 Ni2 2.011(6) .
C18 N18 1.131(10) .
Ni1 N6 2.038(5) 2_666
Ni1 N21 2.090(5) .
Ni1 N22 2.092(4) .
Ni1 O1 2.148(4) .
N21 C21 1.332(7) .
N21 C32 1.346(8) .
N22 C30 1.329(7) .
N22 C31 1.332(8) .
C21 C22 1.398(11) .
C22 C23 1.359(12) .
C23 C24 1.410(10) .
C24 C25 1.382(11) .
C24 C32 1.416(9) .
C25 C26 1.366(10) .
C26 C27 1.426(10) .
C27 C28 1.392(9) .
C27 C31 1.413(9) .
C28 C29 1.390(11) .
C29 C30 1.382(10) .
C31 C32 1.443(7) .
Ni2 N41 2.067(5) .
Ni2 N42 2.087(4) .
Ni2 O2 2.091(4) .
Ni2 O3 2.192(4) .
N41 C41 1.330(8) .
N41 C52 1.364(7) .
N42 C50 1.328(8) .
N42 C51 1.340(8) .
C41 C42 1.388(10) .
C42 C43 1.361(10) .
C43 C44 1.420(9) .
C44 C52 1.397(9) .
C44 C45 1.421(9) .
C45 C46 1.333(10) .
C46 C47 1.435(10) .
C47 C51 1.398(8) .
C47 C48 1.417(10) .
C48 C49 1.364(11) .
C49 C50 1.399(9) .
C51 C52 1.435(8) .
Ni3 N62 2.091(5) .
Ni3 N61 2.098(4) .
Ni3 O5 2.099(4) .
Ni3 O4 2.112(4) .
N61 C61 1.309(8) .
N61 C72 1.363(7) .
N62 C70 1.334(7) .
N62 C71 1.356(7) .
C61 C62 1.397(8) .
C62 C63 1.351(10) .
C63 C64 1.397(10) .
C64 C72 1.400(7) .
C64 C65 1.430(9) .
C65 C66 1.350(10) .
C66 C67 1.449(9) .
C67 C71 1.395(8) .
C67 C68 1.424(10) .
C68 C69 1.352(9) .
C69 C70 1.399(9) .
C71 C72 1.417(8) .
Ni4 N4 2.034(5) 2_666
Ni4 O6 2.085(5) .
Ni4 N82 2.087(4) .
Ni4 N81 2.100(5) .
Ni4 O7 2.104(5) .
N81 C81 1.320(8) .
N81 C92 1.367(7) .
N82 C90 1.321(8) .
N82 C91 1.347(9) .
C81 C82 1.378(10) .
C82 C83 1.366(12) .
C83 C84 1.361(11) .
C84 C92 1.384(9) .
C84 C85 1.470(10) .
C85 C86 1.357(13) .
C86 C87 1.402(12) .
C87 C91 1.405(8) .
C87 C88 1.421(12) .
C88 C89 1.338(12) .
C89 C90 1.396(9) .
C91 C92 1.449(9) .
O3 C95 1.308(13) .
O3 C95' 1.345(19) .
O6 C96 1.13(4) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.082 0.418 0.500 961.1 211.4
2 0.500 1.000 1.000 174.2 45.4
3 0.406 0.511 0.096 13.5 7.5
4 0.593 0.489 0.904 13.5 8.1
