#------------------------------------------------------------------------------
#$Date: 2017-06-21 07:35:56 +0300 (Wed, 21 Jun 2017) $
#$Revision: 198027 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/85/7228532.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_7228532
loop_
_publ_author_name
'Nie, Zhong-Bin'
'Zhang, Min'
'Su, Tan'
'Zhao, Liang'
'Wang, Yuan-Yuan'
'Sun, Guang-Yan'
'Su, Zhong-Min'
_publ_section_title
;
 Electrochemical and diffuse reflectance study on tetrahedral
 ε-Keggin-based metal--organic frameworks
;
_journal_issue                   50
_journal_name_full               'RSC Adv.'
_journal_page_first              31544
_journal_paper_doi               10.1039/C7RA04771A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C46 H32 Mo12 N12 O48 P Zn4'
_chemical_formula_sum            'C46 H32 Mo12 N12 O48 P Zn4'
_chemical_formula_weight         2964.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-16 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.334(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.417(3)
_cell_length_b                   19.788(2)
_cell_length_c                   24.050(2)
_cell_measurement_reflns_used    26140
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.713
_cell_measurement_theta_min      0.673
_cell_volume                     14709(2)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            368233
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_T_max  0.7285
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5660
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.487
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         26043
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0828P)²+339.6800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2404
_reflns_number_gt                21204
_reflns_number_total             26043
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c7ra04771a2.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        14709(3)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7228532
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
Mo4 Mo 0.84928(3) 0.48325(5) 0.89846(4) 0.0288(2) Uani 1 1 d .
Mo11 Mo 0.79775(3) 0.34587(5) 0.94201(4) 0.0329(2) Uani 1 1 d .
Mo5 Mo 0.80712(3) 0.36290(5) 0.80141(4) 0.0333(2) Uani 1 1 d .
Mo3 Mo 0.79917(4) 0.62417(5) 0.89308(4) 0.0404(2) Uani 1 1 d .
Mo6 Mo 0.73759(4) 0.38369(6) 0.72415(4) 0.0476(3) Uani 1 1 d .
Mo12 Mo 0.72240(3) 0.35253(6) 0.97412(5) 0.0485(3) Uani 1 1 d .
Mo1 Mo 0.69972(4) 0.62200(6) 0.93166(5) 0.0535(3) Uani 1 1 d .
Mo10 Mo 0.70827(4) 0.63837(6) 0.79099(5) 0.0549(3) Uani 1 1 d .
Mo2 Mo 0.66561(4) 0.51210(8) 0.96849(5) 0.0593(3) Uani 1 1 d .
Mo7 Mo 0.63437(3) 0.39543(7) 0.75269(6) 0.0611(4) Uani 1 1 d .
Mo9 Mo 0.68093(4) 0.54230(7) 0.71737(5) 0.0588(3) Uani 1 1 d .
Mo8 Mo 0.62640(3) 0.37954(8) 0.88299(7) 0.0671(4) Uani 1 1 d .
Zn4 Zn 0.78365(4) 0.51019(7) 0.99865(5) 0.0387(3) Uani 1 1 d .
Zn1 Zn 0.79762(5) 0.53880(7) 0.76613(5) 0.0432(3) Uani 1 1 d .
Zn2 Zn 0.70817(4) 0.28912(7) 0.83467(7) 0.0487(4) Uani 1 1 d .
Zn3 Zn 0.61614(5) 0.54509(9) 0.82545(8) 0.0615(5) Uani 1 1 d .
P1 P 0.72637(8) 0.46904(13) 0.85668(11) 0.0299(6) Uani 1 1 d .
O27 O 0.8167(2) 0.5442(4) 0.9422(3) 0.0301(15) Uani 1 1 d .
O21 O 0.8458(2) 0.4168(3) 0.9480(3) 0.0270(14) Uani 1 1 d .
O24 O 0.7870(2) 0.4396(4) 0.7537(3) 0.0356(17) Uani 1 1 d .
O19 O 0.7407(2) 0.3072(4) 0.9098(4) 0.0427(19) Uani 1 1 d .
O23 O 0.7494(2) 0.3207(4) 0.7884(3) 0.0367(17) Uani 1 1 d .
O22 O 0.8524(2) 0.4291(4) 0.8379(3) 0.0362(17) Uani 1 1 d .
O28 O 0.8222(2) 0.5565(4) 0.8444(3) 0.0392(18) Uani 1 1 d .
O18 O 0.7724(2) 0.4126(5) 0.9871(3) 0.043(2) Uani 1 1 d .
O17 O 0.7243(3) 0.5461(4) 0.9824(3) 0.047(2) Uani 1 1 d .
O20 O 0.8164(2) 0.3183(3) 0.8736(3) 0.0373(18) Uani 1 1 d .
O13 O 0.7386(3) 0.5780(4) 0.7482(3) 0.047(2) Uani 1 1 d .
O49 O 0.9007(3) 0.5126(4) 0.9178(3) 0.0412(18) Uani 1 1 d .
O31 O 0.8366(3) 0.3179(4) 0.7635(4) 0.047(2) Uani 1 1 d .
O12 O 0.6569(3) 0.5819(4) 0.7796(4) 0.050(2) Uani 1 1 d .
O45 O 0.8129(3) 0.5258(5) 0.0755(3) 0.053(2) Uani 1 1 d .
O6 O 0.6516(2) 0.3339(4) 0.8196(4) 0.057(2) Uani 1 1 d .
O29 O 0.6478(3) 0.5687(6) 0.9003(4) 0.063(3) Uani 1 1 d .
O43 O 0.8328(4) 0.5671(5) 0.7143(4) 0.061(3) Uani 1 1 d .
O48 O 0.8424(3) 0.6756(4) 0.9106(4) 0.058(2) Uani 1 1 d .
O5 O 0.6168(3) 0.4445(5) 0.8176(4) 0.064(3) Uani 1 1 d .
O14 O 0.6914(3) 0.6704(5) 0.8617(4) 0.063(3) Uani 1 1 d .
O37 O 0.8217(3) 0.2893(4) 0.9884(3) 0.045(2) Uani 1 1 d .
O25 O 0.6941(3) 0.4292(6) 1.0144(4) 0.064(3) Uani 1 1 d .
O26 O 0.7616(3) 0.6506(4) 0.9385(4) 0.054(2) Uani 1 1 d .
O8 O 0.6193(3) 0.4487(6) 0.9297(5) 0.071(3) Uani 1 1 d .
O11 O 0.7146(3) 0.4682(5) 0.6798(3) 0.066(3) Uani 1 1 d .
O10 O 0.6751(3) 0.3527(5) 0.7193(4) 0.067(3) Uani 1 1 d .
O44 O 0.7537(3) 0.4800(7) 0.1006(4) 0.073(3) Uani 1 1 d .
O15 O 0.7699(3) 0.6634(4) 0.8281(4) 0.053(2) Uani 1 1 d .
O9 O 0.6330(3) 0.4739(5) 0.7132(4) 0.069(3) Uani 1 1 d .
N8 N 0.8640(3) 0.5381(6) 0.3428(4) 0.051(3) Uani 1 1 d .
H8 H 0.8437 0.5340 0.3624 0.061 Uiso 1 1 calc R
O38 O 0.6971(3) 0.7062(5) 0.7488(5) 0.072(3) Uani 1 1 d .
O36 O 0.7291(3) 0.2964(6) 1.0260(4) 0.078(4) Uani 1 1 d .
N11 N 0.9384(3) 0.5551(6) 0.3503(4) 0.055(3) Uani 1 1 d .
O42 O 0.7854(5) 0.5264(8) 0.6453(4) 0.095(4) Uani 1 1 d .
N12 N 0.9031(3) 0.5538(7) 0.4300(4) 0.057(3) Uani 1 1 d .
O7 O 0.6630(3) 0.3259(6) 0.9332(4) 0.070(3) Uani 1 1 d .
O39 O 0.6621(4) 0.5902(6) 0.6602(4) 0.082(4) Uani 1 1 d .
O30 O 0.7503(3) 0.3383(5) 0.6707(4) 0.072(3) Uani 1 1 d .
N5 N 0.2986(3) 0.6893(5) 0.6744(6) 0.0590(14) Uani 1 1 d .
N6 N 0.2626(3) 0.5829(5) 0.6522(6) 0.0590(14) Uani 1 1 d .
O35 O 0.6825(4) 0.6806(6) 0.9720(5) 0.089(4) Uani 1 1 d .
O32 O 0.5878(3) 0.3567(6) 0.7229(5) 0.089(4) Uani 1 1 d .
N7 N 1.0129(4) 0.5710(9) 0.3684(6) 0.090(3) Uani 1 1 d D
O34 O 0.6406(3) 0.5453(7) 1.0170(5) 0.093(4) Uani 1 1 d .
C11 C 0.1835(5) 0.6533(10) 0.6345(8) 0.082(2) Uani 1 1 d .
N4 N 0.3387(3) 0.5861(5) 0.6784(6) 0.0590(14) Uani 1 1 d .
N10 N 0.9782(4) 0.5676(8) 0.4436(5) 0.075(4) Uani 1 1 d .
C32 C 0.9041(4) 0.5509(7) 0.3757(5) 0.046(3) Uani 1 1 d .
N2 N 0.2236(3) 0.6821(6) 0.6536(7) 0.092(6) Uani 1 1 d .
H2 H 0.2239 0.7244 0.6620 0.111 Uiso 1 1 calc R
C40 C 0.7907(4) 0.5049(8) 0.1119(5) 0.052(3) Uani 1 1 d .
C10 C 0.2614(4) 0.6509(6) 0.6602(7) 0.0590(14) Uani 1 1 d .
O40 O 0.5539(3) 0.5620(8) 0.8045(6) 0.107(5) Uani 1 1 d .
C34 C 0.8491(3) 0.5304(8) 0.2851(5) 0.049(3) Uani 1 1 d .
N3 N 0.3056(3) 0.4879(6) 0.6555(7) 0.074(4) Uani 1 1 d .
H3 H 0.3316 0.4732 0.6647 0.089 Uiso 1 1 calc R
O47 O 0.0271(4) 0.5943(8) 0.5794(6) 0.107(5) Uani 1 1 d .
C35 C 0.8732(5) 0.5407(9) 0.2440(5) 0.062(4) Uani 1 1 d .
H35 H 0.9026 0.5503 0.2540 0.074 Uiso 1 1 calc R
N9 N 0.9445(4) 0.5686(10) 0.5189(4) 0.096(6) Uani 1 1 d .
H9 H 0.9699 0.5789 0.5369 0.115 Uiso 1 1 calc R
C38 C 0.7881(4) 0.5000(9) 0.2136(5) 0.061(4) Uani 1 1 d .
H38 H 0.7594 0.4864 0.2034 0.073 Uiso 1 1 calc R
O33 O 0.5786(3) 0.3383(7) 0.8743(7) 0.104(5) Uani 1 1 d .
O41 O 0.5745(4) 0.6649(8) 0.7973(7) 0.117(5) Uani 1 1 d .
C36 C 0.8543(4) 0.5372(8) 0.1873(4) 0.053(4) Uani 1 1 d .
H36 H 0.8699 0.5494 0.1595 0.063 Uiso 1 1 calc R
C18 C 0.2742(6) 0.4382(8) 0.6362(9) 0.083(2) Uani 1 1 d .
C37 C 0.8114(4) 0.5150(8) 0.1723(4) 0.051(3) Uani 1 1 d .
C23 C 0.2382(5) 0.4528(8) 0.5955(9) 0.083(2) Uani 1 1 d .
H23 H 0.2339 0.4954 0.5792 0.100 Uiso 1 1 calc R
C24 C 0.8218(6) 0.5511(10) 0.6628(7) 0.072(5) Uani 1 1 d .
C22 C 0.2092(6) 0.4011(8) 0.5803(9) 0.083(2) Uani 1 1 d .
H22 H 0.1843 0.4112 0.5543 0.100 Uiso 1 1 calc R
C39 C 0.8066(4) 0.5046(9) 0.2702(5) 0.060(4) Uani 1 1 d .
H39 H 0.7914 0.4911 0.2980 0.072 Uiso 1 1 calc R
C31 C 0.9405(4) 0.5621(9) 0.4616(6) 0.066(4) Uani 1 1 d .
N1 N 0.3717(3) 0.6916(7) 0.7022(7) 0.094(5) Uani 1 1 d .
H1 H 0.3676 0.7346 0.7010 0.113 Uiso 1 1 calc R
C25 C 0.8528(6) 0.5566(10) 0.6240(6) 0.077(6) Uani 1 1 d .
C9 C 0.3009(4) 0.5526(6) 0.6613(7) 0.0590(14) Uani 1 1 d .
C8 C 0.3358(4) 0.6535(6) 0.6826(7) 0.0590(14) Uani 1 1 d .
C26 C 0.8421(5) 0.5304(12) 0.5699(6) 0.091(7) Uani 1 1 d .
H26 H 0.8144 0.5138 0.5565 0.109 Uiso 1 1 calc R
C15 C 0.1084(5) 0.6303(9) 0.6396(8) 0.082(2) Uani 1 1 d .
H15 H 0.0859 0.6247 0.6595 0.098 Uiso 1 1 calc R
O46 O 0.0534(4) 0.5895(14) 0.4974(6) 0.165(10) Uani 1 1 d .
H46 H 0.0360 0.5590 0.4877 0.248 Uiso 1 1 calc R
C14 C 0.1032(5) 0.6157(10) 0.5853(8) 0.082(2) Uani 1 1 d .
C1 C 0.5455(6) 0.6179(11) 0.7898(10) 0.100(7) Uani 1 1 d .
C27 C 0.8734(6) 0.5293(12) 0.5361(6) 0.095(7) Uani 1 1 d .
H27 H 0.8677 0.5069 0.5016 0.114 Uiso 1 1 calc R
C29 C 0.9208(6) 0.5910(12) 0.6091(5) 0.092(7) Uani 1 1 d .
H29 H 0.9469 0.6130 0.6221 0.110 Uiso 1 1 calc R
C21 C 0.2136(5) 0.3368(8) 0.5998(9) 0.083(2) Uani 1 1 d .
H21 H 0.1936 0.3027 0.5877 0.100 Uiso 1 1 calc R
C2 C 0.4993(5) 0.6370(8) 0.7707(10) 0.097(3) Uani 1 1 d .
C5 C 0.4150(5) 0.6711(8) 0.7243(10) 0.097(3) Uani 1 1 d .
C33 C 0.9745(4) 0.5647(9) 0.3870(6) 0.065(4) Uani 1 1 d .
C28 C 0.9120(5) 0.5603(11) 0.5521(5) 0.077(6) Uani 1 1 d .
C12 C 0.1739(5) 0.6309(9) 0.5786(8) 0.082(2) Uani 1 1 d .
H12 H 0.1971 0.6266 0.5596 0.098 Uiso 1 1 calc R
C6 C 0.4458(5) 0.7163(8) 0.7286(10) 0.097(3) Uani 1 1 d .
H6A H 0.4387 0.7602 0.7163 0.117 Uiso 1 1 calc R
C4 C 0.4244(5) 0.6063(8) 0.7435(10) 0.097(3) Uani 1 1 d .
H4 H 0.4026 0.5740 0.7411 0.117 Uiso 1 1 calc R
C30 C 0.8915(5) 0.5867(10) 0.6404(6) 0.076(5) Uani 1 1 d .
H30 H 0.8974 0.6055 0.6764 0.091 Uiso 1 1 calc R
C17 C 0.0577(6) 0.5992(16) 0.5533(8) 0.120(9) Uani 1 1 d .
C16 C 0.1488(5) 0.6546(9) 0.6664(8) 0.082(2) Uani 1 1 d .
H16 H 0.1531 0.6709 0.7033 0.098 Uiso 1 1 calc R
C13 C 0.1364(5) 0.6157(9) 0.5507(8) 0.082(2) Uani 1 1 d .
H13 H 0.1312 0.6058 0.5123 0.098 Uiso 1 1 calc R
C7 C 0.4888(5) 0.7015(8) 0.7507(10) 0.097(3) Uani 1 1 d .
H7 H 0.5102 0.7344 0.7519 0.117 Uiso 1 1 calc R
C19 C 0.2780(6) 0.3718(8) 0.6586(9) 0.083(2) Uani 1 1 d .
H19 H 0.3006 0.3607 0.6877 0.100 Uiso 1 1 calc R
C3 C 0.4676(5) 0.5897(8) 0.7670(10) 0.097(3) Uani 1 1 d .
H3A H 0.4744 0.5461 0.7800 0.117 Uiso 1 1 calc R
C20 C 0.2498(5) 0.3271(8) 0.6385(9) 0.083(2) Uani 1 1 d .
H20 H 0.2549 0.2834 0.6521 0.100 Uiso 1 1 calc R
C46 C 1.0638(8) 0.570(2) 0.3068(13) 0.108(7) Uani 0.50 1 d PD
H46A H 1.0845 0.5824 0.3377 0.130 Uiso 0.50 1 calc PR
C45 C 1.0764(10) 0.565(2) 0.2565(11) 0.108(7) Uani 0.50 1 d PD
H45 H 1.1037 0.5801 0.2527 0.130 Uiso 0.50 1 calc PR
C41 C 1.0225(8) 0.5579(15) 0.3156(8) 0.108(7) Uani 0.50 1 d PD
C44 C 1.0492(8) 0.536(2) 0.2092(12) 0.108(7) Uani 0.50 1 d PD
H44 H 1.0577 0.5303 0.1744 0.130 Uiso 0.50 1 calc PR
O1 O 0.77104(19) 0.4357(3) 0.8684(3) 0.0266(15) Uani 1 1 d .
O4 O 0.7039(2) 0.4513(3) 0.7935(3) 0.0330(16) Uani 1 1 d .
O3 O 0.6975(2) 0.4399(4) 0.8977(3) 0.0392(18) Uani 1 1 d .
O2 O 0.7309(2) 0.5477(4) 0.8639(3) 0.0343(16) Uani 1 1 d .
C42 C 0.9952(9) 0.5287(17) 0.2700(9) 0.108(7) Uani 0.50 1 d PD
H42 H 0.9674 0.5163 0.2742 0.130 Uiso 0.50 1 calc PR
C43 C 1.0078(8) 0.518(2) 0.2194(11) 0.108(7) Uani 0.50 1 d PD
H43 H 0.9885 0.4970 0.1905 0.130 Uiso 0.50 1 calc PR
C47 C 1.0849(6) 0.5864(16) 0.3447(9) 0.090(3) Uani 0.50 1 d PD
H46B H 1.0790 0.5658 0.3094 0.108 Uiso 0.50 1 calc PR
C52 C 1.0556(5) 0.5983(11) 0.3808(8) 0.090(3) Uani 0.50 1 d PD
C49 C 1.1377(6) 0.6606(16) 0.4042(11) 0.090(3) Uani 0.50 1 d PD
H49 H 1.1618 0.6869 0.4017 0.108 Uiso 0.50 1 calc PR
C48 C 1.1235(5) 0.6104(16) 0.3707(11) 0.090(3) Uani 0.50 1 d PD
H48 H 1.1462 0.5841 0.3627 0.108 Uiso 0.50 1 calc PR
C51 C 1.0734(5) 0.6361(13) 0.4227(9) 0.090(3) Uani 0.50 1 d PD
H51 H 1.0534 0.6436 0.4463 0.108 Uiso 0.50 1 calc PR
C50 C 1.1110(7) 0.6687(16) 0.4442(10) 0.090(3) Uani 0.50 1 d PD
H50 H 1.1174 0.6916 0.4785 0.108 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'
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
O49 Mo4 O21 103.7(3) . .
O49 Mo4 O22 103.6(3) . .
O21 Mo4 O22 96.8(3) . .
O49 Mo4 O27 101.6(3) . .
O21 Mo4 O27 89.6(3) . .
O22 Mo4 O27 151.7(3) . .
O49 Mo4 O28 101.5(4) . .
O21 Mo4 O28 151.9(3) . .
O22 Mo4 O28 89.1(3) . .
O27 Mo4 O28 73.3(3) . .
O49 Mo4 Mo3 98.6(3) . .
O21 Mo4 Mo3 125.4(2) . .
O22 Mo4 Mo3 125.3(2) . .
O27 Mo4 Mo3 36.8(2) . .
O28 Mo4 Mo3 37.2(2) . .
O37 Mo11 O20 102.3(4) . .
O37 Mo11 O18 105.1(4) . .
O20 Mo11 O18 151.5(3) . .
O37 Mo11 O19 105.8(4) . .
O20 Mo11 O19 87.1(3) . .
O18 Mo11 O19 92.7(3) . .
O37 Mo11 O21 100.1(3) . .
O20 Mo11 O21 85.5(3) . .
O18 Mo11 O21 82.3(3) . .
O19 Mo11 O21 154.1(3) . .
O37 Mo11 Mo12 99.2(3) . .
O20 Mo11 Mo12 134.2(2) . .
O18 Mo11 Mo12 47.7(2) . .
O19 Mo11 Mo12 48.0(3) . .
O21 Mo11 Mo12 129.63(19) . .
O31 Mo5 O20 103.9(4) . .
O31 Mo5 O24 104.4(4) . .
O20 Mo5 O24 150.9(3) . .
O31 Mo5 O23 105.9(4) . .
O20 Mo5 O23 86.3(3) . .
O24 Mo5 O23 92.5(3) . .
O31 Mo5 O22 99.6(4) . .
O20 Mo5 O22 85.6(3) . .
O24 Mo5 O22 83.1(3) . .
O23 Mo5 O22 154.5(3) . .
O31 Mo5 Mo6 99.8(3) . .
O20 Mo5 Mo6 132.9(2) . .
O24 Mo5 Mo6 47.1(2) . .
O23 Mo5 Mo6 48.0(2) . .
O22 Mo5 Mo6 129.6(2) . .
O48 Mo3 O26 104.8(4) . .
O48 Mo3 O15 102.4(4) . .
O26 Mo3 O15 96.2(4) . .
O48 Mo3 O27 101.9(4) . .
O26 Mo3 O27 90.7(3) . .
O15 Mo3 O27 152.0(3) . .
O48 Mo3 O28 101.0(4) . .
O26 Mo3 O28 152.3(4) . .
O15 Mo3 O28 87.9(4) . .
O27 Mo3 O28 74.1(3) . .
O48 Mo3 Mo4 98.5(3) . .
O26 Mo3 Mo4 126.4(3) . .
O15 Mo3 Mo4 124.9(3) . .
O27 Mo3 Mo4 36.96(18) . .
O28 Mo3 Mo4 37.9(2) . .
O30 Mo6 O24 107.6(4) . .
O30 Mo6 O23 103.1(4) . .
O24 Mo6 O23 92.7(3) . .
O30 Mo6 O10 98.9(5) . .
O24 Mo6 O10 153.3(3) . .
O23 Mo6 O10 84.2(4) . .
O30 Mo6 O11 98.6(4) . .
O24 Mo6 O11 84.8(4) . .
O23 Mo6 O11 157.9(3) . .
O10 Mo6 O11 88.2(4) . .
O30 Mo6 O4 168.9(4) . .
O24 Mo6 O4 81.8(3) . .
O23 Mo6 O4 81.9(3) . .
O10 Mo6 O4 71.5(3) . .
O11 Mo6 O4 76.1(3) . .
O30 Mo6 Mo5 100.2(3) . .
O24 Mo6 Mo5 47.2(2) . .
O23 Mo6 Mo5 48.07(19) . .
O10 Mo6 Mo5 131.4(3) . .
O11 Mo6 Mo5 131.8(3) . .
O4 Mo6 Mo5 90.55(15) . .
O36 Mo12 O18 107.3(4) . .
O36 Mo12 O19 105.7(5) . .
O18 Mo12 O19 93.6(3) . .
O36 Mo12 O7 100.1(5) . .
O18 Mo12 O7 152.3(4) . .
O19 Mo12 O7 82.7(4) . .
O36 Mo12 O25 98.4(5) . .
O18 Mo12 O25 83.1(4) . .
O19 Mo12 O25 155.4(4) . .
O7 Mo12 O25 89.0(4) . .
O36 Mo12 Mo11 100.8(4) . .
O18 Mo12 Mo11 48.2(3) . .
O19 Mo12 Mo11 48.5(2) . .
O7 Mo12 Mo11 130.4(3) . .
O25 Mo12 Mo11 131.0(2) . .
O35 Mo1 O14 99.0(5) . .
O35 Mo1 O29 105.2(5) . .
O14 Mo1 O29 87.6(4) . .
O35 Mo1 O17 107.4(5) . .
O14 Mo1 O17 152.8(3) . .
O29 Mo1 O17 92.0(4) . .
O35 Mo1 O26 99.6(5) . .
O14 Mo1 O26 84.8(4) . .
O29 Mo1 O26 154.9(3) . .
O17 Mo1 O26 84.2(4) . .
O35 Mo1 Mo2 100.6(5) . .
O14 Mo1 Mo2 134.9(3) . .
O29 Mo1 Mo2 48.2(3) . .
O17 Mo1 Mo2 46.7(2) . .
O26 Mo1 Mo2 130.5(3) . .
O38 Mo10 O13 104.0(5) . .
O38 Mo10 O12 107.2(4) . .
O13 Mo10 O12 92.6(4) . .
O38 Mo10 O14 101.8(5) . .
O13 Mo10 O14 152.9(3) . .
O12 Mo10 O14 87.8(4) . .
O38 Mo10 O15 98.5(4) . .
O13 Mo10 O15 82.2(4) . .
O12 Mo10 O15 154.2(3) . .
O14 Mo10 O15 85.7(4) . .
O38 Mo10 Mo9 99.4(4) . .
O13 Mo10 Mo9 47.9(3) . .
O12 Mo10 Mo9 47.7(3) . .
O14 Mo10 Mo9 134.8(3) . .
O15 Mo10 Mo9 129.7(3) . .
O34 Mo2 O17 107.4(5) . .
O34 Mo2 O29 105.0(6) . .
O17 Mo2 O29 93.7(4) . .
O34 Mo2 O8 100.3(5) . .
O17 Mo2 O8 151.8(4) . .
O29 Mo2 O8 84.0(4) . .
O34 Mo2 O25 98.8(6) . .
O17 Mo2 O25 82.9(4) . .
O29 Mo2 O25 155.9(4) . .
O8 Mo2 O25 87.8(4) . .
O34 Mo2 Mo1 100.5(5) . .
O17 Mo2 Mo1 48.8(3) . .
O29 Mo2 Mo1 47.9(3) . .
O8 Mo2 Mo1 131.1(3) . .
O25 Mo2 Mo1 131.4(2) . .
O32 Mo7 O9 103.1(5) . .
O32 Mo7 O10 102.9(5) . .
O9 Mo7 O10 96.7(5) . .
O32 Mo7 O5 102.2(5) . .
O9 Mo7 O5 90.5(4) . .
O10 Mo7 O5 151.4(3) . .
O32 Mo7 O6 98.8(5) . .
O9 Mo7 O6 155.9(4) . .
O10 Mo7 O6 87.9(4) . .
O5 Mo7 O6 75.0(4) . .
O32 Mo7 O4 177.9(5) . .
O9 Mo7 O4 76.3(3) . .
O10 Mo7 O4 75.2(3) . .
O5 Mo7 O4 79.8(3) . .
O6 Mo7 O4 82.1(3) . .
O32 Mo7 Mo8 99.0(5) . .
O9 Mo7 Mo8 126.7(3) . .
O10 Mo7 Mo8 124.5(3) . .
O5 Mo7 Mo8 37.1(3) . .
O6 Mo7 Mo8 38.3(3) . .
O4 Mo7 Mo8 82.85(18) . .
O39 Mo9 O12 105.7(5) . .
O39 Mo9 O13 105.7(5) . .
O12 Mo9 O13 91.4(4) . .
O39 Mo9 O9 100.8(5) . .
O12 Mo9 O9 85.4(4) . .
O13 Mo9 O9 153.2(3) . .
O39 Mo9 O11 99.8(5) . .
O12 Mo9 O11 154.2(3) . .
O13 Mo9 O11 85.0(4) . .
O9 Mo9 O11 86.5(4) . .
O39 Mo9 Mo10 99.6(4) . .
O12 Mo9 Mo10 47.2(3) . .
O13 Mo9 Mo10 47.0(2) . .
O9 Mo9 Mo10 132.0(3) . .
O11 Mo9 Mo10 131.5(3) . .
O33 Mo8 O8 103.7(6) . .
O33 Mo8 O7 103.8(6) . .
O8 Mo8 O7 99.2(5) . .
O33 Mo8 O5 101.9(6) . .
O8 Mo8 O5 89.1(5) . .
O7 Mo8 O5 150.2(4) . .
O33 Mo8 O6 98.6(5) . .
O8 Mo8 O6 154.4(4) . .
O7 Mo8 O6 87.4(4) . .
O5 Mo8 O6 74.0(4) . .
O33 Mo8 O3 178.9(6) . .
O8 Mo8 O3 76.0(3) . .
O7 Mo8 O3 75.3(3) . .
O5 Mo8 O3 79.1(3) . .
O6 Mo8 O3 82.0(3) . .
O33 Mo8 Mo7 98.7(5) . .
O8 Mo8 Mo7 125.0(4) . .
O7 Mo8 Mo7 123.2(3) . .
O5 Mo8 Mo7 36.9(3) . .
O6 Mo8 Mo7 37.5(3) . .
O3 Mo8 Mo7 82.35(17) . .
O45 Zn4 O27 112.6(3) 1_556 .
O45 Zn4 O17 113.8(4) 1_556 .
O27 Zn4 O17 109.7(3) . .
O45 Zn4 O18 109.4(4) 1_556 .
O27 Zn4 O18 109.9(3) . .
O17 Zn4 O18 100.7(3) . .
O43 Zn1 O28 114.1(4) . .
O43 Zn1 O13 112.0(4) . .
O28 Zn1 O13 109.6(3) . .
O43 Zn1 O24 107.0(3) . .
O28 Zn1 O24 110.5(3) . .
O13 Zn1 O24 103.0(3) . .
O19 Zn2 O23 100.3(3) . .
O19 Zn2 O6 113.4(4) . .
O23 Zn2 O6 114.9(4) . .
O19 Zn2 N5 108.2(4) . 2_646
O23 Zn2 N5 108.9(4) . 2_646
O6 Zn2 N5 110.6(4) . 2_646
O29 Zn3 O40 121.1(5) . .
O29 Zn3 O12 98.8(4) . .
O40 Zn3 O12 120.7(6) . .
O29 Zn3 O5 108.3(4) . .
O40 Zn3 O5 99.9(5) . .
O12 Zn3 O5 107.3(4) . .
O1 P1 O3 109.9(4) . .
O1 P1 O2 110.2(4) . .
O3 P1 O2 110.3(4) . .
O1 P1 O4 108.3(4) . .
O3 P1 O4 108.2(4) . .
O2 P1 O4 109.9(4) . .
Zn4 O27 Mo3 123.8(3) . .
Zn4 O27 Mo4 122.7(4) . .
Mo3 O27 Mo4 106.2(3) . .
Mo4 O21 Mo11 126.0(3) . .
Mo6 O24 Mo5 85.7(3) . .
Mo6 O24 Zn1 135.7(4) . .
Mo5 O24 Zn1 130.5(4) . .
Zn2 O19 Mo12 129.7(4) . .
Zn2 O19 Mo11 136.5(5) . .
Mo12 O19 Mo11 83.6(3) . .
Zn2 O23 Mo6 126.8(4) . .
Zn2 O23 Mo5 136.9(4) . .
Mo6 O23 Mo5 83.9(3) . .
Mo4 O22 Mo5 126.4(4) . .
Zn1 O28 Mo3 124.6(4) . .
Zn1 O28 Mo4 122.9(4) . .
Mo3 O28 Mo4 104.9(3) . .
Mo12 O18 Mo11 84.1(4) . .
Mo12 O18 Zn4 137.5(4) . .
Mo11 O18 Zn4 130.9(4) . .
Mo2 O17 Zn4 138.4(5) . .
Mo2 O17 Mo1 84.5(3) . .
Zn4 O17 Mo1 129.8(5) . .
Mo11 O20 Mo5 128.5(4) . .
Mo10 O13 Mo9 85.1(4) . .
Mo10 O13 Zn1 130.9(4) . .
Mo9 O13 Zn1 134.9(4) . .
Mo10 O12 Mo9 85.0(4) . .
Mo10 O12 Zn3 137.7(5) . .
Mo9 O12 Zn3 131.1(5) . .
C40 O45 Zn4 112.1(8) . 1_554
Zn2 O6 Mo7 121.7(5) . .
Zn2 O6 Mo8 121.3(5) . .
Mo7 O6 Mo8 104.1(4) . .
Zn3 O29 Mo1 136.8(6) . .
Zn3 O29 Mo2 130.5(6) . .
Mo1 O29 Mo2 83.9(3) . .
C24 O43 Zn1 118.8(12) . .
Zn3 O5 Mo7 124.5(6) . .
Zn3 O5 Mo8 124.4(5) . .
Mo7 O5 Mo8 106.0(5) . .
Mo1 O14 Mo10 125.5(4) . .
Mo12 O25 Mo2 120.4(5) . .
Mo3 O26 Mo1 126.4(4) . .
Mo8 O8 Mo2 126.8(5) . .
Mo6 O11 Mo9 120.3(4) . .
Mo7 O10 Mo6 125.2(5) . .
Mo3 O15 Mo10 124.1(5) . .
Mo7 O9 Mo9 126.9(4) . .
C32 N8 C34 134.3(9) . .
C32 N8 H8 112.9 . .
C34 N8 H8 112.9 . .
C33 N11 C32 111.9(11) . .
C31 N12 C32 114.3(11) . .
Mo8 O7 Mo12 125.6(6) . .
C8 N5 C10 114.8(10) . .
C8 N5 Zn2 127.4(9) . 2_656
C10 N5 Zn2 116.6(7) . 2_656
C9 N6 C10 118.0(11) . .
C33 N7 C41 129.5(15) . .
C33 N7 C52 144.9(13) . .
C41 N7 C52 84.9(14) . .
N2 C11 C12 118.5(17) . .
N2 C11 C16 123.1(16) . .
C12 C11 C16 117.7(15) . .
C8 N4 C9 116.2(10) . .
C31 N10 C33 113.8(12) . .
N12 C32 N11 128.1(11) . .
N12 C32 N8 113.3(10) . .
N11 C32 N8 118.4(10) . .
C10 N2 C11 126.2(13) . .
C10 N2 H2 116.9 . .
C11 N2 H2 116.9 . .
O44 C40 O45 125.5(11) . .
O44 C40 C37 119.4(11) . .
O45 C40 C37 115.1(12) . .
N2 C10 N6 119.4(11) . .
N2 C10 N5 118.3(11) . .
N6 C10 N5 122.3(10) . .
C1 O40 Zn3 113.5(14) . .
C35 C34 N8 125.2(11) . .
C35 C34 C39 119.5(12) . .
N8 C34 C39 115.1(10) . .
C9 N3 C18 129.6(12) . .
C9 N3 H3 115.2 . .
C18 N3 H3 115.2 . .
C34 C35 C36 120.5(13) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C31 N9 C28 127.8(13) . .
C31 N9 H9 116.1 . .
C28 N9 H9 116.1 . .
C37 C38 C39 121.0(12) . .
C37 C38 H38 119.5 . .
C39 C38 H38 119.5 . .
C35 C36 C37 119.4(11) . .
C35 C36 H36 120.3 . .
C37 C36 H36 120.3 . .
C23 C18 N3 121.3(15) . .
C23 C18 C19 117.6(16) . .
N3 C18 C19 121.1(16) . .
C38 C37 C36 119.8(10) . .
C38 C37 C40 118.7(12) . .
C36 C37 C40 121.5(11) . .
C22 C23 C18 116.8(16) . .
C22 C23 H23 121.6 . .
C18 C23 H23 121.6 . .
O42 C24 O43 120.1(15) . .
O42 C24 C25 119.1(16) . .
O43 C24 C25 120.6(18) . .
C21 C22 C23 125.8(18) . .
C21 C22 H22 117.1 . .
C23 C22 H22 117.1 . .
C38 C39 C34 118.9(12) . .
C38 C39 H39 120.5 . .
C34 C39 H39 120.5 . .
N12 C31 N10 125.9(12) . .
N12 C31 N9 121.1(13) . .
N10 C31 N9 113.0(12) . .
C8 N1 C5 130.1(13) . .
C8 N1 H1 115.0 . .
C5 N1 H1 115.0 . .
C30 C25 C26 119.7(14) . .
C30 C25 C24 120.8(16) . .
C26 C25 C24 119.5(19) . .
N3 C9 N6 122.9(12) . .
N3 C9 N4 113.8(10) . .
N6 C9 N4 123.3(11) . .
N4 C8 N5 125.2(11) . .
N4 C8 N1 120.8(11) . .
N5 C8 N1 113.6(11) . .
C27 C26 C25 118.6(18) . .
C27 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
C14 C15 C16 118.1(17) . .
C14 C15 H15 120.9 . .
C16 C15 H15 120.9 . .
C17 O46 H46 109.5 . .
C15 C14 C13 126.6(15) . .
C15 C14 C17 118.8(16) . .
C13 C14 C17 114.6(16) . .
O40 C1 O41 121.3(16) . .
O40 C1 C2 119.1(19) . .
O41 C1 C2 118.9(18) . .
C28 C27 C26 121.5(17) . .
C28 C27 H27 119.2 . .
C26 C27 H27 119.2 . .
C30 C29 C28 118.5(18) . .
C30 C29 H29 120.7 . .
C28 C29 H29 120.7 . .
C20 C21 C22 113.1(17) . .
C20 C21 H21 123.4 . .
C22 C21 H21 123.4 . .
C3 C2 C7 119.2(14) . .
C3 C2 C1 120.5(16) . .
C7 C2 C1 120.0(16) . .
C6 C5 C4 119.9(14) . .
C6 C5 N1 118.5(14) . .
C4 C5 N1 121.5(14) . .
N11 C33 N10 126.1(13) . .
N11 C33 N7 119.9(12) . .
N10 C33 N7 114.0(12) . .
C27 C28 N9 126.4(13) . .
C27 C28 C29 117.3(14) . .
N9 C28 C29 116.2(16) . .
C13 C12 C11 126.6(17) . .
C13 C12 H12 116.7 . .
C11 C12 H12 116.7 . .
C5 C6 C7 122.7(16) . .
C5 C6 H6A 118.7 . .
C7 C6 H6A 118.7 . .
C5 C4 C3 118.9(15) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C29 C30 C25 124.0(15) . .
C29 C30 H30 118.0 . .
C25 C30 H30 118.0 . .
O47 C17 O46 123.1(18) . .
O47 C17 C14 120.0(17) . .
O46 C17 C14 116.9(16) . .
C15 C16 C11 117.3(17) . .
C15 C16 H16 121.4 . .
C11 C16 H16 121.4 . .
C12 C13 C14 113.0(18) . .
C12 C13 H13 123.5 . .
C14 C13 H13 123.5 . .
C2 C7 C6 118.8(15) . .
C2 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C20 C19 C18 119.4(18) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C2 C3 C4 120.4(15) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C19 C20 C21 127.1(17) . .
C19 C20 H20 116.5 . .
C21 C20 H20 116.5 . .
C45 C46 C41 125(3) . .
C45 C46 H46A 117.7 . .
C41 C46 H46A 117.7 . .
C46 C45 C44 122(3) . .
C46 C45 H45 119.2 . .
C44 C45 H45 119.2 . .
C46 C41 N7 119(2) . .
C46 C41 C42 115(2) . .
N7 C41 C42 127(2) . .
C45 C44 C43 114(3) . .
C45 C44 H44 123.0 . .
C43 C44 H44 123.0 . .
P1 O4 Mo7 132.8(4) . .
P1 O4 Mo6 125.6(4) . .
Mo7 O4 Mo6 86.9(2) . .
P1 O3 Mo8 133.7(4) . .
C43 C42 C41 122(3) . .
C43 C42 H42 118.9 . .
C41 C42 H42 118.9 . .
C42 C43 C44 122(3) . .
C42 C43 H43 118.8 . .
C44 C43 H43 118.8 . .
C48 C47 C52 106.8(9) . .
C48 C47 H46B 126.6 . .
C52 C47 H46B 126.6 . .
C51 C52 C47 110.0(8) . .
C51 C52 N7 129.5(9) . .
C47 C52 N7 120.4(12) . .
C48 C49 C50 109.4(9) . .
C48 C49 H49 125.3 . .
C50 C49 H49 125.3 . .
C49 C48 C47 137.3(17) . .
C49 C48 H48 111.3 . .
C47 C48 H48 111.4 . .
C52 C51 C50 142.1(9) . .
C52 C51 H51 108.9 . .
C50 C51 H51 108.9 . .
C51 C50 C49 105.7(9) . .
C51 C50 H50 127.2 . .
C49 C50 H50 127.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo4 O49 1.702(8) .
Mo4 O21 1.792(6) .
Mo4 O22 1.825(7) .
Mo4 O27 2.000(7) .
Mo4 O28 2.030(8) .
Mo4 Mo3 3.1933(14) .
Mo11 O37 1.662(7) .
Mo11 O20 1.921(8) .
Mo11 O18 1.965(9) .
Mo11 O19 1.975(7) .
Mo11 O21 2.047(6) .
Mo11 Mo12 2.6218(14) .
Mo5 O31 1.668(7) .
Mo5 O20 1.923(8) .
Mo5 O24 1.938(8) .
Mo5 O23 1.971(7) .
Mo5 O22 2.015(7) .
Mo5 Mo6 2.6339(13) .
Mo3 O48 1.688(8) .
Mo3 O26 1.824(9) .
Mo3 O15 1.837(8) .
Mo3 O27 1.993(7) .
Mo3 O28 1.998(7) .
Mo6 O30 1.673(9) .
Mo6 O24 1.934(8) .
Mo6 O23 1.969(8) .
Mo6 O10 2.040(10) .
Mo6 O11 2.045(10) .
Mo6 O4 2.514(7) .
Mo12 O36 1.655(9) .
Mo12 O18 1.950(7) .
Mo12 O19 1.961(9) .
Mo12 O7 2.017(8) .
Mo12 O25 2.082(11) .
Mo1 O35 1.663(9) .
Mo1 O14 1.912(10) .
Mo1 O29 1.975(10) .
Mo1 O17 2.000(9) .
Mo1 O26 2.002(10) .
Mo1 Mo2 2.646(2) .
Mo10 O38 1.682(9) .
Mo10 O13 1.935(9) .
Mo10 O12 1.942(9) .
Mo10 O14 1.975(10) .
Mo10 O15 2.042(9) .
Mo10 Mo9 2.6346(18) .
Mo2 O34 1.655(9) .
Mo2 O17 1.935(8) .
Mo2 O29 1.982(10) .
Mo2 O8 2.018(10) .
Mo2 O25 2.087(11) .
Mo7 O32 1.692(9) .
Mo7 O9 1.818(11) .
Mo7 O10 1.835(11) .
Mo7 O5 2.000(11) .
Mo7 O6 2.013(10) .
Mo7 O4 2.489(7) .
Mo7 Mo8 3.204(2) .
Mo9 O39 1.688(9) .
Mo9 O12 1.957(9) .
Mo9 O13 1.961(9) .
Mo9 O9 2.014(11) .
Mo9 O11 2.104(9) .
Mo8 O33 1.688(10) .
Mo8 O8 1.810(12) .
Mo8 O7 1.846(11) .
Mo8 O5 2.011(11) .
Mo8 O6 2.049(10) .
Mo8 O3 2.501(8) .
Zn4 O45 1.936(8) 1_556
Zn4 O27 1.968(7) .
Zn4 O17 1.968(8) .
Zn4 O18 1.974(9) .
Zn1 O43 1.894(9) .
Zn1 O28 1.934(7) .
Zn1 O13 1.985(9) .
Zn1 O24 2.005(8) .
Zn2 O19 1.943(8) .
Zn2 O23 1.954(8) .
Zn2 O6 1.960(8) .
Zn2 N5 1.994(10) 2_646
Zn3 O29 1.951(9) .
Zn3 O40 1.958(10) .
Zn3 O12 1.973(10) .
Zn3 O5 1.999(11) .
P1 O1 1.531(6) .
P1 O3 1.566(8) .
P1 O2 1.569(8) .
P1 O4 1.596(7) .
O45 C40 1.283(15) .
O45 Zn4 1.936(8) 1_554
O43 C24 1.263(19) .
O44 C40 1.246(16) .
N8 C32 1.386(15) .
N8 C34 1.391(15) .
N8 H8 0.8600 .
N11 C33 1.320(17) .
N11 C32 1.334(16) .
O42 C24 1.25(2) .
N12 C31 1.290(17) .
N12 C32 1.311(14) .
N5 C8 1.351(14) .
N5 C10 1.384(16) .
N5 Zn2 1.994(10) 2_656
N6 C9 1.327(14) .
N6 C10 1.361(16) .
N7 C33 1.366(18) .
N7 C41 1.379(17) .
N7 C52 1.428(15) .
C11 N2 1.383(18) .
C11 C12 1.40(2) .
C11 C16 1.44(2) .
N4 C8 1.343(16) .
N4 C9 1.356(16) .
N10 C31 1.338(18) .
N10 C33 1.346(17) .
N2 C10 1.324(15) .
N2 H2 0.8600 .
C40 C37 1.496(15) .
O40 C1 1.18(2) .
C34 C35 1.364(17) .
C34 C39 1.414(18) .
N3 C9 1.299(16) .
N3 C18 1.41(2) .
N3 H3 0.8600 .
O47 C17 1.24(2) .
C35 C36 1.388(15) .
C35 H35 0.9300 .
N9 C31 1.367(17) .
N9 C28 1.415(19) .
N9 H9 0.8600 .
C38 C37 1.366(17) .
C38 C39 1.386(16) .
C38 H38 0.9300 .
O41 C1 1.29(2) .
C36 C37 1.402(17) .
C36 H36 0.9300 .
C18 C23 1.39(2) .
C18 C19 1.42(2) .
C23 C22 1.37(2) .
C23 H23 0.9300 .
C24 C25 1.47(2) .
C22 C21 1.36(2) .
C22 H22 0.9300 .
C39 H39 0.9300 .
N1 C8 1.368(16) .
N1 C5 1.426(17) .
N1 H1 0.8600 .
C25 C30 1.35(2) .
C25 C26 1.39(2) .
C26 C27 1.38(2) .
C26 H26 0.9300 .
C15 C14 1.32(2) .
C15 C16 1.40(2) .
C15 H15 0.9300 .
O46 C17 1.34(2) .
O46 H46 0.8200 .
C14 C13 1.45(2) .
C14 C17 1.53(2) .
C1 C2 1.49(2) .
C27 C28 1.35(3) .
C27 H27 0.9300 .
C29 C30 1.29(2) .
C29 C28 1.48(2) .
C29 H29 0.9300 .
C21 C20 1.35(2) .
C21 H21 0.9300 .
C2 C3 1.36(2) .
C2 C7 1.38(2) .
C5 C6 1.31(2) .
C5 C4 1.38(2) .
C12 C13 1.28(2) .
C12 H12 0.9300 .
C6 C7 1.393(19) .
C6 H6A 0.9300 .
C4 C3 1.414(19) .
C4 H4 0.9300 .
C30 H30 0.9300 .
C16 H16 0.9300 .
C13 H13 0.9300 .
C7 H7 0.9300 .
C19 C20 1.28(2) .
C19 H19 0.9300 .
C3 H3A 0.9300 .
C20 H20 0.9300 .
C46 C45 1.34(4) .
C46 C41 1.373(18) .
C46 H46A 0.9300 .
C45 C44 1.411(19) .
C45 H45 0.9300 .
C41 C42 1.392(18) .
C44 C43 1.414(18) .
C44 H44 0.9300 .
C42 C43 1.366(18) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C47 C48 1.347(16) .
C47 C52 1.394(5) .
C47 H46B 0.9300 .
C52 C51 1.298(14) .
C49 C48 1.306(15) .
C49 C50 1.396(5) .
C49 H49 0.9300 .
C48 H48 0.9300 .
C51 C50 1.364(16) .
C51 H51 0.9300 .
C50 H50 0.9300 .
