#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/32/7033211.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_7033211
loop_
_publ_author_name
'Liu, Jian-Jun'
'Wang, Yao'
'Lin, Mei-Jin'
'Huang, Chang-Cang'
'Dai, Wen-Xin'
_publ_section_title
;
 Photogeneration of two reduction-active charge-separated states in a
 hybrid crystal of polyoxometalates and naphthalene diimides.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              484
_journal_page_last               487
_journal_paper_doi               10.1039/c4dt03029j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C50 H39.33 N8.67 O9.33 Zn, Mo6 O19, 2.5(C H4 O), 2(C5 H9 N O)'
_chemical_formula_sum            'C62.5 H67.33 Mo6 N10.67 O32.83 Zn'
_chemical_formula_weight         2134.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.484(4)
_cell_length_b                   54.534(11)
_cell_length_c                   18.076(4)
_cell_measurement_temperature    113(2)
_cell_volume                     17725(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXL97 and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47236
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear; Rigaku Inc., 2007'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8493
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
The mixed solvent was used when synthesis, 
so content of the solvent is unable to provide precise.
Combined with TGA data and volume/count_electrons analysis, 
there are approximately 16 NMP molecules and 20 MeOH molecules per unit cell was squeezed
;
_refine_diff_density_max         2.378
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         12656
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.1003
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1914P)²+83.6724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2996
_refine_ls_wR_factor_ref         0.3179
_reflns_number_gt                9870
_reflns_number_total             12656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03029j2.cif
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033211.cif.
;
_cod_original_cell_volume        17725(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C62.50 H67.33 Mo6 N10.67 O32.83 Zn'
_cod_database_code               7033211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.24831(4) 0.125223(12) 0.75291(4) 0.0272(3) Uani 1 1 d . . .
Mo1 Mo -0.06623(7) 0.31979(3) 0.84434(6) 0.0852(4) Uani 1 1 d . . .
Mo2 Mo 0.0000 0.36286(4) 0.7500 0.0976(6) Uani 1 2 d S . .
Mo3 Mo -0.10986(6) 0.32006(3) 0.65886(6) 0.0881(4) Uani 1 1 d . . .
Mo4 Mo 0.0000 0.10051(3) 0.2500 0.1159(8) Uani 1 2 d S . .
Mo5 Mo 0.06989(7) 0.058145(19) 0.15754(5) 0.0792(4) Uani 1 1 d . . .
Mo6 Mo 0.0000 0.01556(2) 0.2500 0.0547(4) Uani 1 2 d S . .
Mo7 Mo 0.10815(7) 0.05793(2) 0.34428(6) 0.0883(4) Uani 1 1 d . . .
Mo8 Mo 0.0000 0.27693(3) 0.7500 0.0793(5) Uani 1 2 d S . .
N1 N 0.2012(3) 0.15605(11) 0.8059(3) 0.0310(14) Uani 1 1 d . A .
N2 N 0.0917(4) 0.21128(13) 0.9024(4) 0.0464(17) Uani 1 1 d . A .
N3 N 0.3003(3) 0.15141(11) 0.6947(3) 0.0338(14) Uani 1 1 d . A .
N4 N 0.4132(3) 0.20153(13) 0.5850(4) 0.0457(18) Uani 1 1 d . A .
N5 N 0.1976(3) 0.09727(10) 0.8077(3) 0.0328(14) Uani 1 1 d . A .
N6 N 0.0912(3) 0.04345(11) 0.9096(4) 0.0353(15) Uani 1 1 d . A .
N9 N 0.0645(5) 0.1170(2) 0.5553(6) 0.086(3) Uani 1 1 d . A .
N10 N 0.4418(5) 0.12223(19) 0.9437(6) 0.080(3) Uani 1 1 d . A .
C1 C 0.1525(4) 0.17175(14) 0.7620(4) 0.0367(17) Uani 1 1 d . . .
H1 H 0.1431 0.1700 0.7084 0.055 Uiso 1 1 calc R A .
C2 C 0.1162(4) 0.18989(15) 0.7905(5) 0.0418(19) Uani 1 1 d . A .
H2 H 0.0822 0.2005 0.7582 0.063 Uiso 1 1 calc R . .
C3 C 0.1317(4) 0.19217(15) 0.8705(5) 0.043(2) Uani 1 1 d . . .
C4 C 0.1836(5) 0.17755(17) 0.9161(5) 0.049(2) Uani 1 1 d . A .
H4 H 0.1963 0.1797 0.9698 0.073 Uiso 1 1 calc R . .
C5 C 0.2162(5) 0.16005(16) 0.8823(5) 0.046(2) Uani 1 1 d . . .
H5 H 0.2520 0.1498 0.9140 0.068 Uiso 1 1 calc R A .
C6 C 0.1312(4) 0.23255(16) 0.9327(5) 0.045(2) Uani 1 1 d . . .
C7 C 0.0191(4) 0.20683(18) 0.9056(5) 0.055(2) Uani 1 1 d . . .
C8 C 0.0948(4) 0.25005(16) 0.9709(5) 0.044(2) Uani 1 1 d . A .
C9 C 0.1315(4) 0.27040(18) 1.0040(6) 0.056(2) Uani 1 1 d . . .
H9 H 0.1821 0.2726 1.0026 0.084 Uiso 1 1 calc R A .
C10 C 0.0965(4) 0.28813(17) 1.0399(6) 0.054(2) Uani 1 1 d . A .
H10 H 0.1224 0.3026 1.0600 0.081 Uiso 1 1 calc R . .
C11 C 0.0234(4) 0.28434(16) 1.0458(5) 0.044(2) Uani 1 1 d . . .
C12 C -0.0164(4) 0.26381(15) 1.0103(5) 0.043(2) Uani 1 1 d . A .
C13 C 0.0192(4) 0.24661(16) 0.9731(5) 0.0432(19) Uani 1 1 d . . .
C14 C -0.0201(4) 0.22546(19) 0.9409(6) 0.060(3) Uani 1 1 d . A .
C15 C -0.0941(6) 0.2223(2) 0.9434(9) 0.097(5) Uani 1 1 d . . .
H15 H -0.1207 0.2083 0.9209 0.146 Uiso 1 1 calc R A .
C16 C -0.1284(6) 0.2395(3) 0.9781(8) 0.105(6) Uani 1 1 d . A .
H16 H -0.1795 0.2376 0.9781 0.158 Uiso 1 1 calc R . .
C17 C -0.0897(5) 0.2600(2) 1.0138(6) 0.065(3) Uani 1 1 d . . .
C18 C 0.3682(5) 0.2219(2) 0.5512(6) 0.068(3) Uani 1 1 d U . .
C19 C 0.4886(5) 0.19677(17) 0.5830(5) 0.049(2) Uani 1 1 d . . .
C20 C 0.3895(4) 0.18349(15) 0.7013(5) 0.0424(19) Uani 1 1 d . A .
H20 H 0.4254 0.1941 0.7315 0.064 Uiso 1 1 calc R . .
C21 C 0.3505(5) 0.16723(14) 0.7340(4) 0.0417(19) Uani 1 1 d . . .
H21 H 0.3592 0.1671 0.7879 0.063 Uiso 1 1 calc R A .
C22 C 0.2893(5) 0.15184(19) 0.6191(5) 0.059(3) Uani 1 1 d . . .
H22 H 0.2554 0.1404 0.5904 0.089 Uiso 1 1 calc R A .
C23 C 0.3251(5) 0.16823(19) 0.5797(5) 0.058(3) Uani 1 1 d . A .
H23 H 0.3150 0.1684 0.5257 0.087 Uiso 1 1 calc R . .
C24 C 0.3755(5) 0.18412(17) 0.6229(5) 0.048(2) Uani 1 1 d . . .
C25 C 0.2096(5) 0.09527(15) 0.8837(5) 0.045(2) Uani 1 1 d . . .
H25 H 0.2419 0.1067 0.9146 0.068 Uiso 1 1 calc R A .
C26 C 0.1770(5) 0.07729(16) 0.9185(5) 0.046(2) Uani 1 1 d . A .
H26 H 0.1887 0.0758 0.9723 0.070 Uiso 1 1 calc R . .
C27 C 0.1276(4) 0.06161(13) 0.8745(4) 0.0341(17) Uani 1 1 d . . .
C28 C 0.1154(5) 0.06313(15) 0.7966(5) 0.0418(19) Uani 1 1 d . A .
H28 H 0.0832 0.0518 0.7649 0.063 Uiso 1 1 calc R . .
C29 C 0.1504(4) 0.08127(13) 0.7655(4) 0.0376(18) Uani 1 1 d . . .
H29 H 0.1409 0.0825 0.7117 0.056 Uiso 1 1 calc R A .
C30 C 0.1353(5) 0.02400(16) 0.9495(5) 0.044(2) Uani 1 1 d . . .
C31 C 0.0955(4) 0.00565(13) 0.9869(4) 0.0340(17) Uani 1 1 d . A .
C32 C 0.0182(4) 0.00880(14) 0.9822(4) 0.0332(16) Uani 1 1 d . . .
C33 C -0.0231(5) 0.02859(14) 0.9436(4) 0.0390(18) Uani 1 1 d . A .
C34 C 0.0125(4) 0.04712(13) 0.9051(4) 0.0327(16) Uani 1 1 d . . .
C35 C -0.0976(5) 0.03027(15) 0.9382(6) 0.049(2) Uani 1 1 d . . .
H35 H -0.1253 0.0432 0.9097 0.073 Uiso 1 1 calc R A .
C36 C 0.1334(3) -0.01313(8) 1.0257(3) 0.048(2) Uani 1 1 d . . .
H36 H 0.1851 -0.0147 1.0285 0.072 Uiso 1 1 calc R A .
N7 N 0.2976(3) 0.09597(8) 0.7004(3) 0.0432(14) Uani 0.33 1 d PR A 1
OWA O 0.2976(3) 0.09597(8) 0.7004(3) 0.0432(14) Uani 0.67 1 d PR A 2
C37 C 0.3492(3) 0.08183(8) 0.7395(3) 0.052(7) Uiso 0.33 1 d PRU . .
H37 H 0.3642 0.0832 0.7933 0.062 Uiso 0.33 1 calc PR B 1
C38 C 0.3828(17) 0.0641(6) 0.6995(19) 0.067(8) Uiso 0.33 1 d PU A .
H38 H 0.4170 0.0529 0.7292 0.080 Uiso 0.33 1 calc PR . .
C39 C 0.3710(15) 0.0620(5) 0.6287(16) 0.053(7) Uiso 0.33 1 d PU . .
C40 C 0.3142(16) 0.0778(5) 0.5755(18) 0.058(7) Uiso 0.33 1 d PU A .
H40 H 0.3026 0.0762 0.5217 0.070 Uiso 0.33 1 calc PR . .
C41 C 0.285(2) 0.0929(7) 0.609(2) 0.085(10) Uiso 0.33 1 d PU . .
H41 H 0.2509 0.1040 0.5790 0.102 Uiso 0.33 1 calc PRD A 1
N8 N 0.4086(8) 0.0438(3) 0.5911(9) 0.046(5) Uiso 0.33 1 d PGU A .
C42 C 0.4818(8) 0.0478(3) 0.5870(10) 0.049(6) Uiso 0.33 1 d PGU . .
C43 C 0.5190(7) 0.0302(3) 0.5540(11) 0.068(8) Uiso 0.33 1 d PG A .
C44 C 0.4829(9) 0.0087(3) 0.5251(10) 0.049(6) Uiso 0.33 1 d PG . .
C45 C 0.4097(9) 0.0048(3) 0.5291(11) 0.073(9) Uiso 0.33 1 d PG A .
C46 C 0.3725(7) 0.0223(3) 0.5622(11) 0.054(7) Uiso 0.33 1 d PG . .
C47 C 0.376(2) -0.0191(8) 0.504(2) 0.093(12) Uiso 0.33 1 d P . .
H47 H 0.3354 -0.0246 0.5238 0.112 Uiso 0.33 1 calc PR A .
C48 C 0.5975(19) 0.0346(7) 0.550(2) 0.076(9) Uiso 0.33 1 d P . .
H48 H 0.6280 0.0466 0.5798 0.091 Uiso 0.33 1 calc PR A .
C49 C 0.4037(6) 0.12273(15) 0.8745(6) 0.052(2) Uani 1 1 d . . .
C50 C 0.4589(6) 0.1191(3) 0.8235(7) 0.084(4) Uani 1 1 d . A .
H50A H 0.4386 0.1075 0.7815 0.125 Uiso 1 1 calc R C 1
H50B H 0.4702 0.1349 0.8017 0.125 Uiso 1 1 calc R C 1
C51A C 0.5286(19) 0.1084(6) 0.8768(18) 0.082(9) Uani 0.50 1 d P A 1
H51A H 0.5747 0.1140 0.8629 0.123 Uiso 1 1 calc R A 1
H51B H 0.5275 0.0903 0.8778 0.123 Uiso 1 1 calc R A 1
C51B C 0.534(2) 0.1225(8) 0.882(3) 0.114(13) Uani 0.50 1 d P A 2
C52 C 0.5207(7) 0.1197(3) 0.9543(9) 0.100(4) Uani 1 1 d U . .
H52A H 0.5415 0.1086 0.9973 0.150 Uiso 1 1 calc R A 1
H52B H 0.5459 0.1358 0.9635 0.150 Uiso 1 1 calc R A 1
C53 C 0.4112(10) 0.1284(3) 1.0059(8) 0.121(7) Uani 1 1 d . . .
H53A H 0.3820 0.1435 0.9945 0.182 Uiso 1 1 calc R A .
H53B H 0.4514 0.1309 1.0513 0.182 Uiso 1 1 calc R . .
H53C H 0.3789 0.1150 1.0152 0.182 Uiso 1 1 calc R . .
C54 C 0.0900(5) 0.12370(13) 0.6228(5) 0.043(2) Uani 1 1 d . . .
C55 C 0.0280(7) 0.1283(2) 0.6623(11) 0.101(4) Uani 1 1 d DU A .
H55A H 0.0258 0.1153 0.6998 0.151 Uiso 1 1 calc R . .
H55B H 0.0342 0.1444 0.6885 0.151 Uiso 1 1 calc R . .
C56 C -0.0401(12) 0.1281(4) 0.5982(13) 0.164(8) Uani 1 1 d DU . .
H56A H -0.0804 0.1187 0.6130 0.246 Uiso 1 1 calc R A .
H56B H -0.0578 0.1450 0.5853 0.246 Uiso 1 1 calc R . .
C57 C -0.0203(8) 0.1167(4) 0.5338(9) 0.126(5) Uani 1 1 d DU A .
H57A H -0.0397 0.1262 0.4867 0.190 Uiso 1 1 calc R . .
H57B H -0.0395 0.0997 0.5265 0.190 Uiso 1 1 calc R . .
C58 C 0.1108(10) 0.1074(4) 0.5063(9) 0.149(8) Uani 1 1 d . . .
H58A H 0.1477 0.1198 0.5009 0.223 Uiso 1 1 calc R A .
H58B H 0.0795 0.1035 0.4562 0.223 Uiso 1 1 calc R . .
H58C H 0.1365 0.0926 0.5291 0.223 Uiso 1 1 calc RD . .
O1 O 0.1954(4) 0.23435(13) 0.9255(5) 0.075(2) Uani 1 1 d . A .
O2 O -0.0132(3) 0.18833(13) 0.8742(4) 0.0670(19) Uani 1 1 d . A .
O3 O 0.3057(4) 0.22351(16) 0.5537(5) 0.091(3) Uani 1 1 d U . .
O4 O 0.5176(3) 0.17891(11) 0.6148(3) 0.0508(15) Uani 1 1 d . . .
O5 O 0.3107(15) 0.0192(5) 0.5754(17) 0.104(10) Uani 0.33 1 d P A .
O6 O 0.5140(10) 0.0666(5) 0.6203(13) 0.075(7) Uani 0.33 1 d PU A .
O7 O -0.0167(3) 0.06480(10) 0.8721(3) 0.0421(13) Uani 1 1 d . A .
O8 O 0.2000(3) 0.02341(11) 0.9514(4) 0.0594(18) Uani 1 1 d . A .
O9 O 0.3375(3) 0.12581(8) 0.8525(3) 0.0348(12) Uani 1 1 d . A .
O10 O 0.1565(3) 0.12530(9) 0.6541(3) 0.0421(14) Uani 1 1 d . A .
O11 O 0.0000 0.2459(2) 0.7500 0.107(4) Uani 1 2 d S . .
O12 O -0.0508(5) 0.28547(16) 0.8280(4) 0.082(2) Uani 1 1 d . . .
O13 O -0.0891(5) 0.28478(18) 0.6781(5) 0.092(3) Uani 1 1 d . . .
O14 O 0.0000 0.32006(19) 0.7500 0.068(3) Uani 1 2 d S . .
O15 O -0.1412(4) 0.32023(16) 0.7542(5) 0.084(2) Uani 1 1 d . . .
O16 O -0.0901(5) 0.3547(2) 0.6794(5) 0.104(3) Uani 1 1 d . . .
O17 O -0.1909(5) 0.3205(2) 0.5921(5) 0.113(4) Uani 1 1 d . . .
O18 O 0.0000 0.3914(2) 0.7500 0.102(4) Uani 1 2 d S . .
O19 O -0.0513(6) 0.35418(18) 0.8275(5) 0.102(3) Uani 1 1 d . . .
O20 O -0.1116(6) 0.3199(2) 0.9163(5) 0.116(4) Uani 1 1 d . . .
O21 O 0.0351(5) 0.32017(18) 0.8999(4) 0.097(3) Uani 1 1 d . . .
O22 O 0.0000 0.1339(4) 0.2500 0.181(10) Uani 1 2 d S . .
O23 O 0.0886(7) 0.09237(16) 0.3255(4) 0.112(4) Uani 1 1 d . . .
O24 O 0.1895(7) 0.0570(2) 0.4116(5) 0.142(5) Uani 1 1 d . . .
O25 O 0.0888(4) 0.02347(14) 0.3254(4) 0.0681(19) Uani 1 1 d . . .
O26 O 0.1445(5) 0.05783(16) 0.2497(5) 0.097(3) Uani 1 1 d . . .
O27 O 0.0000 0.05790(16) 0.2500 0.065(3) Uani 1 2 d S . .
O28 O 0.0551(7) 0.09298(14) 0.1745(4) 0.111(4) Uani 1 1 d . . .
O29 O -0.0320(5) 0.05744(14) 0.0999(4) 0.081(2) Uani 1 1 d . . .
O30 O 0.1183(6) 0.05807(15) 0.0887(5) 0.103(3) Uani 1 1 d . . .
O31 O 0.0556(4) 0.02398(12) 0.1747(4) 0.0649(18) Uani 1 1 d . . .
O32 O 0.0000 -0.01606(16) 0.2500 0.058(2) Uani 1 2 d S . .
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N3 Zn1 O9 93.3(2) . .
N3 Zn1 N5 176.8(2) . .
O9 Zn1 N5 87.5(2) . .
N3 Zn1 O10 87.0(2) . .
O9 Zn1 O10 178.3(2) . .
N5 Zn1 O10 92.3(2) . .
N3 Zn1 N7 89.6(2) . .
O9 Zn1 N7 93.43(19) . .
N5 Zn1 N7 87.2(2) . .
O10 Zn1 N7 88.2(2) . .
N3 Zn1 OWA 89.6(2) . .
O9 Zn1 OWA 93.43(19) . .
N5 Zn1 OWA 87.2(2) . .
O10 Zn1 OWA 88.2(2) . .
N7 Zn1 OWA 0.0(3) . .
N3 Zn1 N1 88.4(2) . .
O9 Zn1 N1 85.9(2) . .
N5 Zn1 N1 94.7(2) . .
O10 Zn1 N1 92.5(2) . .
N7 Zn1 N1 177.90(18) . .
OWA Zn1 N1 177.90(18) . .
O20 Mo1 O15 105.5(5) . .
O20 Mo1 O21 101.3(5) . .
O15 Mo1 O21 153.2(4) . .
O20 Mo1 O12 103.7(5) . .
O15 Mo1 O12 89.1(4) . .
O21 Mo1 O12 85.9(4) . .
O20 Mo1 O19 103.4(5) . .
O15 Mo1 O19 87.4(4) . .
O21 Mo1 O19 85.0(4) . .
O12 Mo1 O19 152.7(4) . .
O20 Mo1 O14 177.7(4) . .
O15 Mo1 O14 76.8(3) . .
O21 Mo1 O14 76.4(3) . .
O12 Mo1 O14 76.7(3) . .
O19 Mo1 O14 76.1(4) . .
O18 Mo2 O16 103.5(3) . .
O18 Mo2 O16 103.5(3) . 2_556
O16 Mo2 O16 153.1(6) . 2_556
O18 Mo2 O19 104.2(3) . 2_556
O16 Mo2 O19 87.5(4) . 2_556
O16 Mo2 O19 85.9(4) 2_556 2_556
O18 Mo2 O19 104.2(3) . .
O16 Mo2 O19 85.9(4) . .
O16 Mo2 O19 87.5(4) 2_556 .
O19 Mo2 O19 151.5(6) 2_556 .
O18 Mo2 O14 180.000(2) . .
O16 Mo2 O14 76.5(3) . .
O16 Mo2 O14 76.5(3) 2_556 .
O19 Mo2 O14 75.8(3) 2_556 .
O19 Mo2 O14 75.8(3) . .
O17 Mo3 O21 103.7(4) . 2_556
O17 Mo3 O15 103.7(4) . .
O21 Mo3 O15 152.6(4) 2_556 .
O17 Mo3 O16 102.6(5) . .
O21 Mo3 O16 88.6(4) 2_556 .
O15 Mo3 O16 84.7(4) . .
O17 Mo3 O13 104.0(5) . .
O21 Mo3 O13 88.0(4) 2_556 .
O15 Mo3 O13 86.2(4) . .
O16 Mo3 O13 153.2(4) . .
O17 Mo3 O14 179.2(5) . .
O21 Mo3 O14 76.6(2) 2_556 .
O15 Mo3 O14 76.1(2) . .
O16 Mo3 O14 76.6(4) . .
O13 Mo3 O14 76.7(4) . .
O22 Mo4 O23 103.3(2) . .
O22 Mo4 O23 103.3(2) . 2
O23 Mo4 O23 153.3(5) . 2
O22 Mo4 O28 102.3(2) . .
O23 Mo4 O28 87.2(5) . .
O23 Mo4 O28 87.2(4) 2 .
O22 Mo4 O28 102.3(2) . 2
O23 Mo4 O28 87.2(4) . 2
O23 Mo4 O28 87.2(5) 2 2
O28 Mo4 O28 155.4(4) . 2
O22 Mo4 O27 180.000(1) . .
O23 Mo4 O27 76.7(2) . .
O23 Mo4 O27 76.7(2) 2 .
O28 Mo4 O27 77.7(2) . .
O28 Mo4 O27 77.7(2) 2 .
O30 Mo5 O26 104.2(5) . .
O30 Mo5 O31 103.4(4) . .
O26 Mo5 O31 87.1(3) . .
O30 Mo5 O29 102.6(4) . .
O26 Mo5 O29 153.1(4) . .
O31 Mo5 O29 85.0(3) . .
O30 Mo5 O28 103.6(4) . .
O26 Mo5 O28 88.3(4) . .
O31 Mo5 O28 152.9(4) . .
O29 Mo5 O28 87.1(4) . .
O30 Mo5 O27 178.3(4) . .
O26 Mo5 O27 77.4(3) . .
O31 Mo5 O27 76.1(3) . .
O29 Mo5 O27 75.8(2) . .
O28 Mo5 O27 76.9(3) . .
O32 Mo6 O25 103.0(2) . .
O32 Mo6 O25 103.0(2) . 2
O25 Mo6 O25 154.1(4) . 2
O32 Mo6 O31 103.7(2) . 2
O25 Mo6 O31 87.3(3) . 2
O25 Mo6 O31 86.6(3) 2 2
O32 Mo6 O31 103.7(2) . .
O25 Mo6 O31 86.6(3) . .
O25 Mo6 O31 87.3(3) 2 .
O31 Mo6 O31 152.6(4) 2 .
O32 Mo6 O27 180.0 . .
O25 Mo6 O27 77.0(2) . .
O25 Mo6 O27 77.0(2) 2 .
O31 Mo6 O27 76.3(2) 2 .
O31 Mo6 O27 76.3(2) . .
O24 Mo7 O29 105.0(5) . 2
O24 Mo7 O23 104.6(5) . .
O29 Mo7 O23 88.6(4) 2 .
O24 Mo7 O25 101.2(5) . .
O29 Mo7 O25 87.2(3) 2 .
O23 Mo7 O25 154.0(4) . .
O24 Mo7 O26 101.4(5) . .
O29 Mo7 O26 153.5(4) 2 .
O23 Mo7 O26 86.5(4) . .
O25 Mo7 O26 86.0(3) . .
O24 Mo7 O27 177.5(5) . .
O29 Mo7 O27 76.8(2) 2 .
O23 Mo7 O27 77.0(4) . .
O25 Mo7 O27 77.0(3) . .
O26 Mo7 O27 76.8(3) . .
O11 Mo8 O13 103.1(3) . 2_556
O11 Mo8 O13 103.1(3) . .
O13 Mo8 O13 153.9(6) 2_556 .
O11 Mo8 O12 104.0(3) . 2_556
O13 Mo8 O12 87.4(4) 2_556 2_556
O13 Mo8 O12 86.4(4) . 2_556
O11 Mo8 O12 104.0(3) . .
O13 Mo8 O12 86.4(4) 2_556 .
O13 Mo8 O12 87.4(4) . .
O12 Mo8 O12 152.0(5) 2_556 .
O11 Mo8 O14 180.000(1) . .
O13 Mo8 O14 76.9(3) 2_556 .
O13 Mo8 O14 76.9(3) . .
O12 Mo8 O14 76.0(3) 2_556 .
O12 Mo8 O14 76.0(3) . .
C1 N1 C5 116.3(6) . .
C1 N1 Zn1 120.1(5) . .
C5 N1 Zn1 123.6(5) . .
C7 N2 C6 123.4(7) . .
C7 N2 C3 118.3(7) . .
C6 N2 C3 118.2(6) . .
C22 N3 C21 117.0(6) . .
C22 N3 Zn1 122.6(5) . .
C21 N3 Zn1 120.3(5) . .
C19 N4 C18 127.1(6) . .
C19 N4 C24 118.4(7) . .
C18 N4 C24 114.5(6) . .
C29 N5 C25 117.4(6) . .
C29 N5 Zn1 119.7(5) . .
C25 N5 Zn1 122.9(5) . .
C27 N6 C30 117.8(6) . .
C27 N6 C34 116.7(6) . .
C30 N6 C34 125.4(6) . .
C54 N9 C58 123.4(11) . .
C54 N9 C57 112.5(12) . .
C58 N9 C57 123.7(12) . .
C49 N10 C53 122.6(11) . .
C49 N10 C52 116.4(12) . .
C53 N10 C52 120.0(12) . .
N1 C1 C2 123.8(7) . .
C1 C2 C3 116.8(7) . .
C4 C3 C2 120.9(7) . .
C4 C3 N2 121.5(7) . .
C2 C3 N2 117.6(7) . .
C5 C4 C3 117.7(8) . .
C4 C5 N1 124.5(8) . .
O1 C6 N2 116.8(7) . .
O1 C6 C8 124.8(8) . .
N2 C6 C8 118.4(7) . .
O2 C7 N2 119.7(7) . .
O2 C7 C14 121.6(7) . .
N2 C7 C14 118.5(8) . .
C9 C8 C13 119.2(8) . .
C9 C8 C6 120.8(7) . .
C13 C8 C6 120.0(7) . .
C8 C9 C10 121.9(7) . .
C11 C10 C9 119.4(8) . .
C10 C11 C12 119.7(7) . .
C10 C11 C19 117.9(8) . 8_456
C12 C11 C19 122.1(7) . 8_456
C17 C12 C13 119.6(7) . .
C17 C12 C11 120.7(7) . .
C13 C12 C11 119.7(7) . .
C12 C13 C14 119.2(7) . .
C12 C13 C8 119.9(7) . .
C14 C13 C8 120.8(7) . .
C15 C14 C13 120.2(8) . .
C15 C14 C7 121.0(9) . .
C13 C14 C7 118.8(7) . .
C16 C15 C14 119.8(10) . .
C15 C16 C17 121.2(9) . .
C12 C17 C16 119.9(8) . .
C12 C17 C18 122.2(8) . 8_456
C16 C17 C18 117.8(8) . 8_456
O3 C18 N4 121.5(8) . .
O3 C18 C17 125.6(9) . 8
N4 C18 C17 112.9(7) . 8
O4 C19 N4 117.9(7) . .
O4 C19 C11 127.0(8) . 8
N4 C19 C11 114.9(7) . 8
C21 C20 C24 118.0(8) . .
N3 C21 C20 123.9(7) . .
N3 C22 C23 123.7(8) . .
C24 C23 C22 116.7(8) . .
C23 C24 C20 120.6(8) . .
C23 C24 N4 118.9(8) . .
C20 C24 N4 120.4(8) . .
N5 C25 C26 122.6(7) . .
C27 C26 C25 119.0(7) . .
C26 C27 C28 119.2(7) . .
C26 C27 N6 119.8(7) . .
C28 C27 N6 121.0(7) . .
C29 C28 C27 118.8(7) . .
N5 C29 C28 122.9(7) . .
O8 C30 N6 119.2(7) . .
O8 C30 C31 124.6(8) . .
N6 C30 C31 116.2(7) . .
C36 C31 C32 121.3(6) . .
C36 C31 C30 119.7(6) . .
C32 C31 C30 119.1(7) . .
C33 C32 C32 119.0(9) . 5_557
C33 C32 C31 123.0(7) . .
C32 C32 C31 118.0(9) 5_557 .
C35 C33 C32 120.7(7) . .
C35 C33 C34 118.5(7) . .
C32 C33 C34 120.7(7) . .
O7 C34 N6 118.0(6) . .
O7 C34 C33 126.4(7) . .
N6 C34 C33 115.6(6) . .
C33 C35 C36 120.3(7) . 5_557
C31 C36 C35 120.7(6) . 5_557
C37 N7 C41 114.1(14) . .
C37 N7 Zn1 122.00(14) . .
C41 N7 Zn1 123.0(14) . .
C37 OWA C41 114.1(14) . .
C37 OWA Zn1 122.00(14) . .
C41 OWA Zn1 123.0(14) . .
OWA C37 N7 0.0(7) . .
OWA C37 C38 118.4(14) . .
N7 C37 C38 118.4(14) . .
C39 C38 C37 126(3) . .
C38 C39 N8 123(3) . .
C38 C39 C40 122(3) . .
N8 C39 C40 115(2) . .
C41 C40 C39 113(3) . .
C40 C41 N7 127(3) . .
C40 C41 OWA 127(3) . .
N7 C41 OWA 0.0(3) . .
C42 N8 C46 120.0 . .
C42 N8 C39 119.4(15) . .
C46 N8 C39 120.6(15) . .
O6 C42 C43 122.5(13) . .
O6 C42 N8 117.2(13) . .
C43 C42 N8 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 C48 119.9(18) . .
C44 C43 C48 120.1(18) . .
C43 C44 C45 120.0 . .
C43 C44 C44 121(2) . 5_656
C45 C44 C44 118(2) . 5_656
C46 C45 C44 120.0 . .
C46 C45 C47 122(2) . .
C44 C45 C47 118(2) . .
O5 C46 C45 124.3(16) . .
O5 C46 N8 115.3(16) . .
C45 C46 N8 120.0 . .
C48 C47 C45 122(3) 5_656 .
C47 C48 C43 115(3) 5_656 .
O9 C49 N10 127.4(10) . .
O9 C49 C50 125.8(10) . .
N10 C49 C50 106.8(10) . .
C51A C50 C49 104.5(16) . .
C51A C50 C51B 29.3(15) . .
C49 C50 C51B 100.8(19) . .
C50 C51A C52 100.0(19) . .
C52 C51B C50 108(3) . .
C51B C52 N10 105(2) . .
C51B C52 C51A 29.7(17) . .
N10 C52 C51A 102.8(16) . .
O10 C54 N9 125.2(10) . .
O10 C54 C55 124.0(10) . .
N9 C54 C55 110.7(10) . .
C56 C55 C54 103.1(15) . .
C57 C56 C55 107.6(16) . .
C56 C57 N9 103.3(14) . .
C49 O9 Zn1 142.9(6) . .
C54 O10 Zn1 152.8(6) . .
Mo8 O12 Mo1 117.6(4) . .
Mo8 O13 Mo3 116.3(4) . .
Mo3 O14 Mo3 180.0(5) . 2_556
Mo3 O14 Mo1 90.13(4) . 2_556
Mo3 O14 Mo1 89.87(5) 2_556 2_556
Mo3 O14 Mo1 89.87(5) . .
Mo3 O14 Mo1 90.13(4) 2_556 .
Mo1 O14 Mo1 179.3(5) 2_556 .
Mo3 O14 Mo2 90.0(3) . .
Mo3 O14 Mo2 90.0(3) 2_556 .
Mo1 O14 Mo2 90.4(3) 2_556 .
Mo1 O14 Mo2 90.4(3) . .
Mo3 O14 Mo8 90.0(3) . .
Mo3 O14 Mo8 90.0(3) 2_556 .
Mo1 O14 Mo8 89.6(3) 2_556 .
Mo1 O14 Mo8 89.6(3) . .
Mo2 O14 Mo8 180.0 . .
Mo1 O15 Mo3 117.3(4) . .
Mo2 O16 Mo3 116.8(5) . .
Mo2 O19 Mo1 117.8(5) . .
Mo1 O21 Mo3 116.9(4) . 2_556
Mo4 O23 Mo7 116.3(4) . .
Mo6 O25 Mo7 115.9(4) . .
Mo5 O26 Mo7 115.8(5) . .
Mo7 O27 Mo7 179.9(4) 2 .
Mo7 O27 Mo6 90.0(2) 2 .
Mo7 O27 Mo6 90.0(2) . .
Mo7 O27 Mo4 90.0(2) 2 .
Mo7 O27 Mo4 90.0(2) . .
Mo6 O27 Mo4 180.0 . .
Mo7 O27 Mo5 89.98(5) 2 .
Mo7 O27 Mo5 90.02(5) . .
Mo6 O27 Mo5 90.3(2) . .
Mo4 O27 Mo5 89.7(2) . .
Mo7 O27 Mo5 90.02(5) 2 2
Mo7 O27 Mo5 89.98(5) . 2
Mo6 O27 Mo5 90.3(2) . 2
Mo4 O27 Mo5 89.7(2) . 2
Mo5 O27 Mo5 179.3(4) . 2
Mo4 O28 Mo5 115.7(4) . .
Mo7 O29 Mo5 117.4(4) 2 .
Mo5 O31 Mo6 117.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.131(6) .
Zn1 O9 2.141(5) .
Zn1 N5 2.148(5) .
Zn1 O10 2.159(6) .
Zn1 N7 2.162(5) .
Zn1 OWA 2.162(5) .
Zn1 N1 2.211(6) .
Mo1 O20 1.703(8) .
Mo1 O15 1.878(8) .
Mo1 O21 1.909(9) .
Mo1 O12 1.926(9) .
Mo1 O19 1.930(10) .
Mo1 O14 2.3184(12) .
Mo2 O18 1.558(13) .
Mo2 O16 1.900(10) .
Mo2 O16 1.900(10) 2_556
Mo2 O19 1.925(9) 2_556
Mo2 O19 1.925(9) .
Mo2 O14 2.334(11) .
Mo3 O17 1.691(9) .
Mo3 O21 1.927(10) 2_556
Mo3 O15 1.942(9) .
Mo3 O16 1.946(12) .
Mo3 O13 1.977(10) .
Mo3 O14 2.2994(13) .
Mo4 O22 1.82(2) .
Mo4 O23 1.925(11) .
Mo4 O23 1.925(11) 2
Mo4 O28 1.927(9) .
Mo4 O28 1.927(9) 2
Mo4 O27 2.324(9) .
Mo5 O30 1.694(9) .
Mo5 O26 1.901(9) .
Mo5 O31 1.917(7) .
Mo5 O29 1.929(9) .
Mo5 O28 1.954(8) .
Mo5 O27 2.3373(12) .
Mo6 O32 1.724(9) .
Mo6 O25 1.924(7) .
Mo6 O25 1.924(7) 2
Mo6 O31 1.941(7) 2
Mo6 O31 1.941(7) .
Mo6 O27 2.309(9) .
Mo7 O24 1.702(10) .
Mo7 O29 1.913(9) 2
Mo7 O23 1.928(10) .
Mo7 O25 1.928(7) .
Mo7 O26 1.976(9) .
Mo7 O27 2.3069(14) .
Mo8 O11 1.693(11) .
Mo8 O13 1.896(8) 2_556
Mo8 O13 1.896(8) .
Mo8 O12 1.923(7) 2_556
Mo8 O12 1.923(7) .
Mo8 O14 2.352(11) .
N1 C1 1.357(10) .
N1 C5 1.362(10) .
N2 C7 1.378(11) .
N2 C6 1.412(11) .
N2 C3 1.470(10) .
N3 C22 1.334(10) .
N3 C21 1.343(10) .
N4 C19 1.427(11) .
N4 C18 1.435(12) .
N4 C24 1.441(10) .
N5 C29 1.341(9) .
N5 C25 1.343(10) .
N6 C27 1.427(9) .
N6 C30 1.428(11) .
N6 C34 1.452(10) .
N9 C54 1.258(14) .
N9 C58 1.463(19) .
N9 C57 1.524(16) .
N10 C49 1.286(14) .
N10 C53 1.413(17) .
N10 C52 1.432(16) .
C1 C2 1.361(11) .
C2 C3 1.413(11) .
C3 C4 1.367(12) .
C4 C5 1.349(12) .
C6 O1 1.227(10) .
C6 C8 1.434(11) .
C7 O2 1.241(11) .
C7 C14 1.477(12) .
C8 C9 1.363(12) .
C8 C13 1.419(11) .
C9 C10 1.404(12) .
C10 C11 1.396(11) .
C11 C12 1.410(11) .
C11 C19 1.458(12) 8_456
C12 C17 1.387(12) .
C12 C13 1.404(11) .
C13 C14 1.415(12) .
C14 C15 1.388(13) .
C15 C16 1.365(14) .
C16 C17 1.401(14) .
C17 C18 1.511(12) 8_456
C18 O3 1.170(11) .
C18 C17 1.511(12) 8
C19 O4 1.193(10) .
C19 C11 1.458(12) 8
C20 C21 1.363(11) .
C20 C24 1.381(12) .
C22 C23 1.401(12) .
C23 C24 1.375(13) .
C25 C26 1.378(11) .
C26 C27 1.364(11) .
C27 C28 1.376(11) .
C28 C29 1.373(11) .
C30 O8 1.188(10) .
C30 C31 1.494(10) .
C31 C36 1.343(9) .
C31 C32 1.421(11) .
C32 C33 1.410(11) .
C32 C32 1.412(14) 5_557
C33 C35 1.361(11) .
C33 C34 1.467(10) .
C34 O7 1.194(9) .
C35 C36 1.391(9) 5_557
C36 C35 1.391(9) 5_557
N7 C37 1.3005 .
N7 C41 1.61(4) .
OWA C37 1.3005 .
OWA C41 1.61(4) .
C37 C38 1.43(3) .
C38 C39 1.25(4) .
C39 N8 1.47(3) .
C39 C40 1.52(4) .
C40 C41 1.23(5) .
N8 C42 1.3900 .
N8 C46 1.3900 .
C42 O6 1.27(3) .
C42 C43 1.3900 .
C43 C44 1.3900 .
C43 C48 1.49(4) .
C44 C45 1.3900 .
C44 C44 1.55(2) 5_656
C45 C46 1.3900 .
C45 C47 1.47(4) .
C46 O5 1.23(3) .
C47 C48 1.46(5) 5_656
C48 C47 1.46(5) 5_656
C49 O9 1.208(12) .
C49 C50 1.539(15) .
C50 C51A 1.53(3) .
C50 C51B 1.54(5) .
C51A C52 1.57(3) .
C51B C52 1.39(5) .
C54 O10 1.231(11) .
C54 C55 1.505(17) .
C55 C56 1.502(17) .
C56 C57 1.439(17) .
O14 Mo3 2.2994(14) 2_556
O14 Mo1 2.3184(12) 2_556
O21 Mo3 1.927(10) 2_556
O27 Mo7 2.3069(14) 2
O27 Mo5 2.3373(12) 2
O29 Mo7 1.913(9) 2
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
_platon_squeeze_void_content
1 0.397 0.129 0.250 1607 350 ' '
2 0.562 0.371 -0.250 1607 344 ' '
3 0.897 0.629 0.250 1607 350 ' '
4 0.062 0.871 -0.250 1607 344 ' '
