# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2076438'
loop_
_audit_author_name
_audit_author_address
'Bi Haoxue'
;Hebei Normal University
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_audit_creation_date             2021-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Fe2 H4 Mo12 Na2 O67 P8, 2(C12 H13 N2), 2(C20 H18 N2), 4(O)'
_chemical_formula_sum            'C64 H64 Fe2 Mo12 N8 Na2 O71 P8'
_chemical_formula_weight         3637.95
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.853(2)
_cell_length_b                   14.016(2)
_cell_length_c                   16.932(3)
_cell_angle_alpha                105.883(3)
_cell_angle_beta                 99.311(3)
_cell_angle_gamma                92.164(3)
_cell_volume                     2659.9(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4710
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5391
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0725 before and 0.0434 after correction.
The Ratio of minimum to maximum transmission is 0.7229.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1770
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16442
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.258
_diffrn_reflns_theta_min         1.680
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9080
_reflns_number_total             12017
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.935
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         12017
_refine_ls_number_restraints     1020
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1104P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C46 \\sim C47 \\sim C48 \\sim
C50 \\sim C52 \\sim C55 \\sim C60 \\sim C4 \\sim C0AA \\sim C6 \\sim C7 \\sim
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C14 \\sim C15 \\sim C16 \\sim
C17 \\sim C18 \\sim C19 \\sim C21 \\sim C22 \\sim C25 \\sim C26 \\sim C5 \\sim
N2 \\sim N1 \\sim N3 \\sim N4: within 3.8A with sigma of 0.04 and sigma for
terminal atoms of 0.02
Uanis(O4W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3WA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: O3W(0.5) O4W(0.5) H4WA(0.5) H4WB(0.5) O3WA(0.5)
4.a Rotating group:
 N1(H1A,H1B), O4W(H4WA,H4WB)
4.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C46(H46), C48(H48), C50(H50), C52(H52), C55(H55),
 C60(H60), N3(H3), C7(H7), C9(H9), C11(H11), C12(H12), N4(H4), C14(H14),
 C15(H15), C18(H18), C22(H22), C25(H25), C26(H26)
4.c Tetrahedral OH refined with riding coordinates:
 O2(H2)
4.d Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), C19(H19A,H19B,H19C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.12229(5) 0.35124(4) 0.14993(3) 0.02292(14) Uani 1 1 d . . . . .
Mo2 Mo -0.21738(5) 0.69174(4) 0.04267(3) 0.02252(14) Uani 1 1 d . . . . .
Mo3 Mo 0.28772(5) 0.65208(4) 0.03110(4) 0.02512(15) Uani 1 1 d . . . . .
Mo4 Mo -0.09408(5) 0.36762(4) 0.15385(4) 0.02478(15) Uani 1 1 d . . . . .
Mo5 Mo 0.21596(5) 0.68761(5) 0.17232(4) 0.02565(15) Uani 1 1 d . . . . .
Mo6 Mo -0.07631(5) 0.70343(5) 0.17887(3) 0.02504(15) Uani 1 1 d . . . . .
Fe2 Fe 0.000000 1.000000 0.000000 0.0258(3) Uani 1 2 d S T P . .
Fe1 Fe 0.000000 0.500000 0.000000 0.0215(3) Uani 1 2 d S T P . .
P2 P -0.25869(14) 0.84323(13) -0.07464(11) 0.0255(4) Uani 1 1 d . . . . .
P4 P 0.04869(13) 0.78355(13) 0.03481(10) 0.0212(3) Uani 1 1 d . . . . .
P3 P -0.33698(16) 0.21855(15) 0.10169(13) 0.0316(4) Uani 1 1 d . . . . .
P1 P 0.11767(18) 0.88014(16) 0.30008(13) 0.0384(5) Uani 1 1 d . . . . .
O5 O 0.0147(4) 0.4369(3) 0.1067(3) 0.0248(10) Uani 1 1 d . . . . .
O6 O -0.1029(4) 0.6002(3) 0.0696(3) 0.0240(9) Uani 1 1 d . . . . .
O7 O 0.1660(4) 0.5820(3) 0.0663(3) 0.0243(10) Uani 1 1 d . . . . .
O8 O 0.2389(4) 0.4012(3) 0.0836(3) 0.0250(10) Uani 1 1 d . . . . .
O9 O 0.0716(4) 0.6343(4) 0.2105(3) 0.0263(10) Uani 1 1 d . . . . .
O10 O 0.1344(4) 0.7283(3) -0.0173(3) 0.0245(10) Uani 1 1 d . . . . .
O11 O 0.0049(4) 0.2636(4) 0.1678(3) 0.0277(10) Uani 1 1 d . . . . .
O12 O -0.2939(4) 0.7954(4) -0.0099(3) 0.0278(10) Uani 1 1 d . . . . .
O13 O -0.0731(4) 0.7423(3) -0.0135(3) 0.0218(9) Uani 1 1 d . . . . .
O14 O -0.1610(4) 0.8025(4) 0.1386(3) 0.0291(11) Uani 1 1 d . . . . .
O15 O -0.3404(4) 0.6433(4) 0.0600(3) 0.0363(12) Uani 1 1 d . . . . .
O16 O 0.0642(4) 0.7562(3) 0.1187(3) 0.0236(9) Uani 1 1 d . . . . .
O17 O -0.2228(4) 0.4336(4) 0.0911(3) 0.0293(11) Uani 1 1 d . . . . .
O18 O 0.4005(4) 0.5869(4) 0.0484(3) 0.0369(12) Uani 1 1 d . . . . .
O19 O 0.3034(4) 0.7702(4) 0.1243(3) 0.0315(11) Uani 1 1 d . . . . .
O20 O 0.3137(4) 0.6354(4) 0.2258(3) 0.0384(13) Uani 1 1 d . . . . .
O21 O 0.2127(4) 0.8159(4) 0.2683(3) 0.0378(12) Uani 1 1 d . . . . .
O22 O 0.1810(4) 0.4241(4) 0.2455(3) 0.0342(11) Uani 1 1 d . . . . .
O23 O -0.1606(4) 0.6575(4) 0.2324(3) 0.0375(12) Uani 1 1 d . . . . .
O24 O -0.3705(4) 0.8871(4) -0.1107(3) 0.0352(12) Uani 1 1 d . . . . .
O25 O 0.2299(4) 0.2373(4) 0.1480(3) 0.0299(11) Uani 1 1 d . . . . .
O26 O -0.2265(4) 0.2712(4) 0.1597(3) 0.0344(12) Uani 1 1 d . . . . .
O27 O 0.1693(4) 1.0704(4) 0.0403(3) 0.0358(12) Uani 1 1 d . . . . .
O28 O 0.0015(5) 0.8188(4) 0.2770(3) 0.0390(13) Uani 1 1 d . . . . .
O29 O -0.0846(5) 0.4450(4) 0.2495(3) 0.0405(13) Uani 1 1 d . . . . .
O30 O 0.0686(4) 0.8948(3) 0.0535(3) 0.0303(11) Uani 1 1 d . . . . .
O1 O -0.0529(5) 1.0685(4) 0.1169(4) 0.0475(14) Uani 1 1 d . . . . .
O3 O 0.3680(4) 0.7384(4) -0.0287(4) 0.0435(14) Uani 1 1 d . . . . .
O4 O -0.4361(5) 0.2236(4) 0.1485(4) 0.0449(14) Uani 1 1 d . . . . .
O2 O 0.1085(6) 0.9645(4) 0.2529(4) 0.0512(15) Uani 1 1 d . . . . .
H2 H 0.094691 0.938407 0.202284 0.077 Uiso 1 1 calc R . . . .
O31 O 0.1459(5) 0.9328(5) 0.3921(3) 0.0512(15) Uani 1 1 d . . . . .
O32 O -0.3137(5) 0.1073(4) 0.0624(4) 0.0505(15) Uani 1 1 d . . . . .
N2 N -0.5184(6) 0.4151(5) 0.1202(4) 0.0450(16) Uani 1 1 d . U . . .
H2A H -0.478961 0.435461 0.086430 0.054 Uiso 1 1 calc GR . . . .
H2B H -0.593130 0.416839 0.102898 0.054 Uiso 1 1 calc GR . . . .
H2C H -0.503744 0.353053 0.119394 0.054 Uiso 1 1 calc GR . . . .
N1 N -0.2555(8) 0.8448(6) 0.7007(5) 0.060(2) Uani 1 1 d . U . . .
H1A H -0.182041 0.842900 0.710063 0.072 Uiso 1 1 d GR . . . .
H1B H -0.271301 0.905749 0.707521 0.072 Uiso 1 1 d GR . . . .
C40 C -0.4237(7) 0.6072(6) 0.3668(5) 0.0399(18) Uani 1 1 d . U . . .
C41 C -0.4062(7) 0.5585(7) 0.2204(5) 0.051(2) Uani 1 1 d . U . . .
H41 H -0.371886 0.569788 0.177736 0.061 Uiso 1 1 calc R . . . .
C42 C -0.3287(8) 0.7653(7) 0.4710(6) 0.052(2) Uani 1 1 d . U . . .
H42 H -0.318734 0.789922 0.426684 0.062 Uiso 1 1 calc R . . . .
C43 C -0.3872(7) 0.6707(7) 0.4535(5) 0.0427(18) Uani 1 1 d . U . . .
C44 C -0.2987(8) 0.7882(7) 0.6189(5) 0.0445(19) Uani 1 1 d . U . . .
C46 C -0.5366(8) 0.4608(7) 0.2663(6) 0.051(2) Uani 1 1 d . U . . .
H46 H -0.589735 0.406053 0.255029 0.061 Uiso 1 1 calc R . . . .
C47 C -0.4849(6) 0.4801(6) 0.2045(5) 0.0369(17) Uani 1 1 d . U . . .
C48 C -0.3767(8) 0.6227(7) 0.3018(5) 0.054(2) Uani 1 1 d . U . . .
H48 H -0.323822 0.677257 0.311945 0.064 Uiso 1 1 calc R . . . .
C50 C -0.3987(8) 0.6391(7) 0.5222(5) 0.051(2) Uani 1 1 d . U . . .
H50 H -0.436942 0.577012 0.513873 0.061 Uiso 1 1 calc R . . . .
C52 C -0.5063(8) 0.5269(7) 0.3473(6) 0.052(2) Uani 1 1 d . U . . .
H52 H -0.542753 0.516613 0.389342 0.062 Uiso 1 1 calc R . . . .
C55 C -0.3561(8) 0.6956(7) 0.6028(6) 0.053(2) Uani 1 1 d . U . . .
H55 H -0.366158 0.670777 0.647106 0.063 Uiso 1 1 calc R . . . .
C60 C -0.2851(9) 0.8237(7) 0.5519(6) 0.055(2) Uani 1 1 d . U . . .
H60 H -0.247202 0.886080 0.560922 0.066 Uiso 1 1 calc R . . . .
Na1 Na -0.2969(5) 0.0639(3) -0.0838(3) 0.0853(15) Uani 1 1 d . . . . .
N3 N 0.0796(8) 0.8749(8) 0.5204(5) 0.068(2) Uani 1 1 d . U . . .
H3 H 0.093195 0.889710 0.476549 0.081 Uiso 1 1 calc R . . . .
C4 C 0.0210(9) 0.7845(10) 0.5106(6) 0.063(3) Uani 1 1 d . U . . .
C0AA C -0.1034(9) 0.6013(10) 0.4916(7) 0.068(3) Uani 1 1 d . U . . .
C6 C -0.1679(10) 0.5058(10) 0.4798(7) 0.068(3) Uani 1 1 d . U . . .
C7 C -0.0201(11) 0.7193(11) 0.4311(6) 0.075(3) Uani 1 1 d . U . . .
H7 H -0.006445 0.735577 0.383555 0.090 Uiso 1 1 calc R . . . .
C8 C 0.0018(9) 0.7573(10) 0.5828(6) 0.065(3) Uani 1 1 d . U . . .
C9 C 0.0408(11) 0.8243(11) 0.6604(7) 0.076(3) Uani 1 1 d . U . . .
H9 H 0.030361 0.807216 0.708231 0.092 Uiso 1 1 calc R . . . .
C10 C 0.1162(10) 0.9408(10) 0.5949(7) 0.071(3) Uani 1 1 d . U . . .
C11 C -0.0582(10) 0.6664(10) 0.5718(7) 0.071(3) Uani 1 1 d . U . . .
H11 H -0.069114 0.647437 0.618693 0.086 Uiso 1 1 calc R . . . .
C12 C -0.0802(11) 0.6320(10) 0.4244(6) 0.074(3) Uani 1 1 d . U . . .
H12 H -0.107572 0.590139 0.371145 0.089 Uiso 1 1 calc R . . . .
N4 N -0.3490(11) 0.2303(11) 0.4337(9) 0.107(3) Uani 1 1 d . U . . .
H4 H -0.375812 0.194149 0.383718 0.128 Uiso 1 1 calc R . . . .
C14 C 0.0942(11) 0.9144(11) 0.6676(7) 0.083(3) Uani 1 1 d . U . . .
H14 H 0.116885 0.959490 0.720104 0.099 Uiso 1 1 calc R . . . .
C15 C -0.1838(11) 0.4737(10) 0.5453(9) 0.083(3) Uani 1 1 d . U . . .
H15 H -0.154363 0.511922 0.599496 0.099 Uiso 1 1 calc R . . . .
C16 C -0.2894(11) 0.3242(11) 0.4483(11) 0.091(4) Uani 1 1 d . U . . .
C17 C -0.3608(11) 0.2038(12) 0.4894(9) 0.084(3) Uani 1 1 d . U . . .
C18 C -0.2149(11) 0.4470(11) 0.4006(8) 0.084(3) Uani 1 1 d . U . . .
H18 H -0.201876 0.469608 0.355804 0.101 Uiso 1 1 calc R . . . .
C19 C 0.1750(11) 1.0371(11) 0.5991(7) 0.082(3) Uani 1 1 d . U . . .
H19A H 0.185402 1.037746 0.544208 0.124 Uiso 1 1 calc GR . . . .
H19B H 0.248503 1.046300 0.635007 0.124 Uiso 1 1 calc GR . . . .
H19C H 0.129473 1.089946 0.620937 0.124 Uiso 1 1 calc GR . . . .
C21 C -0.2473(12) 0.3789(12) 0.5297(10) 0.087(3) Uani 1 1 d . U . . .
C22 C -0.2798(13) 0.3574(13) 0.3827(10) 0.100(4) Uani 1 1 d . U . . .
H22 H -0.314457 0.322545 0.328570 0.120 Uiso 1 1 calc R . . . .
C25 C -0.3277(17) 0.2424(15) 0.5714(13) 0.132(5) Uani 1 1 d . U . . .
H25 H -0.343266 0.211589 0.611082 0.159 Uiso 1 1 calc R . . . .
C26 C -0.2613(14) 0.3431(13) 0.5918(11) 0.111(5) Uani 1 1 d . U . . .
H26 H -0.231353 0.378655 0.646708 0.133 Uiso 1 1 calc R . . . .
C5 C -0.4318(15) 0.0890(13) 0.4577(12) 0.130(4) Uani 1 1 d . U . . .
H5A H -0.500229 0.090915 0.481444 0.194 Uiso 1 1 calc GR . . . .
H5B H -0.383502 0.042756 0.475656 0.194 Uiso 1 1 calc GR . . . .
H5C H -0.452064 0.068366 0.397887 0.194 Uiso 1 1 calc GR . . . .
O1W O -0.3693(8) 0.0184(7) -0.2316(6) 0.092(3) Uani 1 1 d . . . . .
O2W O -0.4127(13) 0.1244(13) 0.2774(9) 0.178(6) Uani 1 1 d . . . . .
O3W O -0.2730(13) -0.0163(11) 0.1469(9) 0.071(4) Uani 0.5 1 d . U . A 1
O4W O -0.4504(18) -0.0607(17) 0.0806(12) 0.116(7) Uani 0.5 1 d . U . . .
H4WA H -0.402685 -0.080451 0.127105 0.174 Uiso 0.5 1 d GR . . . .
H4WB H -0.412622 0.007078 0.089916 0.174 Uiso 0.5 1 d GR . . . .
O3WA O -0.445(3) -0.178(2) 0.230(2) 0.208(13) Uani 0.5 1 d . U . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mo4 2.5932(9) . ?
Mo1 O5 1.974(4) . ?
Mo1 O8 2.127(5) . ?
Mo1 O11 1.936(5) . ?
Mo1 O13 2.290(4) 2_565 ?
Mo1 O22 1.681(5) . ?
Mo1 O25 2.077(5) . ?
Mo2 Mo6 2.5818(9) . ?
Mo2 O6 1.987(4) . ?
Mo2 O8 2.146(5) 2_565 ?
Mo2 O12 2.067(4) . ?
Mo2 O13 2.267(4) . ?
Mo2 O14 1.920(5) . ?
Mo2 O15 1.687(5) . ?
Mo3 Mo5 2.5938(9) . ?
Mo3 O7 1.973(5) . ?
Mo3 O10 2.293(4) . ?
Mo3 O17 2.090(5) 2_565 ?
Mo3 O18 1.679(5) . ?
Mo3 O19 1.928(5) . ?
Mo3 O3 2.071(5) . ?
Mo4 O5 1.976(4) . ?
Mo4 O10 2.297(5) 2_565 ?
Mo4 O11 1.946(5) . ?
Mo4 O17 2.105(5) . ?
Mo4 O26 2.065(5) . ?
Mo4 O29 1.668(5) . ?
Mo5 O7 1.975(5) . ?
Mo5 O9 2.104(5) . ?
Mo5 O16 2.250(4) . ?
Mo5 O19 1.942(5) . ?
Mo5 O20 1.668(5) . ?
Mo5 O21 2.073(5) . ?
Mo6 O6 1.982(5) . ?
Mo6 O9 2.099(4) . ?
Mo6 O14 1.950(5) . ?
Mo6 O16 2.286(4) . ?
Mo6 O23 1.673(5) . ?
Mo6 O28 2.037(5) . ?
Fe2 O27 2.123(5) . ?
Fe2 O27 2.123(5) 2_575 ?
Fe2 O30 2.059(5) . ?
Fe2 O30 2.059(5) 2_575 ?
Fe2 O1 2.153(6) . ?
Fe2 O1 2.153(6) 2_575 ?
Fe1 O5 2.205(4) 2_565 ?
Fe1 O5 2.205(4) . ?
Fe1 O6 2.130(4) 2_565 ?
Fe1 O6 2.130(4) . ?
Fe1 O7 2.205(4) . ?
Fe1 O7 2.205(4) 2_565 ?
P2 O12 1.534(5) . ?
P2 O24 1.585(5) . ?
P2 O25 1.527(5) 2_565 ?
P2 O27 1.497(5) 2_575 ?
P2 Na1 3.184(5) 1_565 ?
P4 O10 1.544(5) . ?
P4 O13 1.543(4) . ?
P4 O16 1.555(5) . ?
P4 O30 1.505(5) . ?
P4 Na1 3.417(6) 2_565 ?
P3 O26 1.529(5) . ?
P3 O3 1.518(6) 2_565 ?
P3 O4 1.514(5) . ?
P3 O32 1.573(6) . ?
P3 Na1 3.409(5) . ?
P1 O21 1.542(6) . ?
P1 O28 1.530(6) . ?
P1 O2 1.597(6) . ?
P1 O31 1.506(6) . ?
O19 Na1 2.600(7) 2_565 ?
O24 Na1 2.490(7) 1_565 ?
O27 Na1 2.643(8) 2_565 ?
O30 Na1 2.681(8) 2_565 ?
O2 H2 0.8200 . ?
O32 Na1 2.426(8) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C47 1.451(10) . ?
N1 H1A 0.8617 . ?
N1 H1B 0.8617 . ?
N1 C44 1.396(11) . ?
C40 C43 1.477(11) . ?
C40 C48 1.375(11) . ?
C40 C52 1.394(12) . ?
C41 H41 0.9300 . ?
C41 C47 1.352(12) . ?
C41 C48 1.404(12) . ?
C42 H42 0.9300 . ?
C42 C43 1.404(12) . ?
C42 C60 1.392(12) . ?
C43 C50 1.378(12) . ?
C44 C55 1.380(12) . ?
C44 C60 1.387(12) . ?
C46 H46 0.9300 . ?
C46 C47 1.376(12) . ?
C46 C52 1.411(13) . ?
C48 H48 0.9300 . ?
C50 H50 0.9300 . ?
C50 C55 1.378(12) . ?
C52 H52 0.9300 . ?
C55 H55 0.9300 . ?
C60 H60 0.9300 . ?
Na1 O1W 2.407(11) . ?
Na1 O4W 3.00(2) 2_455 ?
N3 H3 0.8600 . ?
N3 C4 1.378(15) . ?
N3 C10 1.337(14) . ?
C4 C7 1.402(15) . ?
C4 C8 1.424(14) . ?
C0AA C6 1.464(17) . ?
C0AA C11 1.418(15) . ?
C0AA C12 1.384(16) . ?
C6 C15 1.342(17) . ?
C6 C18 1.381(16) . ?
C7 H7 0.9300 . ?
C7 C12 1.361(16) . ?
C8 C9 1.385(15) . ?
C8 C11 1.386(16) . ?
C9 H9 0.9300 . ?
C9 C14 1.357(17) . ?
C10 C14 1.437(16) . ?
C10 C19 1.475(17) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
N4 H4 0.8600 . ?
N4 C16 1.410(18) . ?
N4 C17 1.130(16) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C21 1.439(19) . ?
C16 C21 1.381(19) . ?
C16 C22 1.34(2) . ?
C17 C25 1.33(2) . ?
C17 C5 1.69(2) . ?
C18 H18 0.9300 . ?
C18 C22 1.379(19) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C26 1.312(19) . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.51(2) . ?
C26 H26 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
O4W H4WA 1.0014 . ?
O4W H4WB 0.9958 . ?

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
O5 Mo1 Mo4 49.01(13) . . ?
O5 Mo1 O8 85.74(18) . . ?
O5 Mo1 O13 80.15(17) . 2_565 ?
O5 Mo1 O25 158.61(19) . . ?
O8 Mo1 Mo4 133.93(12) . . ?
O8 Mo1 O13 73.24(16) . 2_565 ?
O11 Mo1 Mo4 48.25(14) . . ?
O11 Mo1 O5 95.50(19) . . ?
O11 Mo1 O8 156.59(19) . . ?
O11 Mo1 O13 83.92(18) . 2_565 ?
O11 Mo1 O25 87.1(2) . . ?
O13 Mo1 Mo4 88.68(11) 2_565 . ?
O22 Mo1 Mo4 100.64(17) . . ?
O22 Mo1 O5 102.8(2) . . ?
O22 Mo1 O8 97.2(2) . . ?
O22 Mo1 O11 105.3(2) . . ?
O22 Mo1 O13 169.8(2) . 2_565 ?
O22 Mo1 O25 96.9(2) . . ?
O25 Mo1 Mo4 134.88(14) . . ?
O25 Mo1 O8 83.67(19) . . ?
O25 Mo1 O13 79.02(17) . 2_565 ?
O6 Mo2 Mo6 49.34(13) . . ?
O6 Mo2 O8 85.90(18) . 2_565 ?
O6 Mo2 O12 159.66(18) . . ?
O6 Mo2 O13 81.25(17) . . ?
O8 Mo2 Mo6 134.67(12) 2_565 . ?
O8 Mo2 O13 73.37(17) 2_565 . ?
O12 Mo2 Mo6 134.14(14) . . ?
O12 Mo2 O8 84.88(18) . 2_565 ?
O12 Mo2 O13 78.75(17) . . ?
O13 Mo2 Mo6 90.57(11) . . ?
O14 Mo2 Mo6 48.66(14) . . ?
O14 Mo2 O6 96.35(19) . . ?
O14 Mo2 O8 158.44(19) . 2_565 ?
O14 Mo2 O12 85.9(2) . . ?
O14 Mo2 O13 85.74(19) . . ?
O15 Mo2 Mo6 102.46(17) . . ?
O15 Mo2 O6 103.4(2) . . ?
O15 Mo2 O8 93.7(2) . 2_565 ?
O15 Mo2 O12 95.3(2) . . ?
O15 Mo2 O13 166.1(2) . . ?
O15 Mo2 O14 106.5(2) . . ?
O7 Mo3 Mo5 48.96(13) . . ?
O7 Mo3 O10 81.54(17) . . ?
O7 Mo3 O17 87.30(19) . 2_565 ?
O7 Mo3 O3 160.9(2) . . ?
O10 Mo3 Mo5 88.15(11) . . ?
O17 Mo3 Mo5 134.99(13) 2_565 . ?
O17 Mo3 O10 73.22(17) 2_565 . ?
O18 Mo3 Mo5 101.44(19) . . ?
O18 Mo3 O7 102.0(2) . . ?
O18 Mo3 O10 169.8(2) . . ?
O18 Mo3 O17 97.2(2) . 2_565 ?
O18 Mo3 O19 107.4(2) . . ?
O18 Mo3 O3 95.5(2) . . ?
O19 Mo3 Mo5 48.13(14) . . ?
O19 Mo3 O7 95.3(2) . . ?
O19 Mo3 O10 81.66(19) . . ?
O19 Mo3 O17 154.1(2) . 2_565 ?
O19 Mo3 O3 86.6(2) . . ?
O3 Mo3 Mo5 134.56(18) . . ?
O3 Mo3 O10 79.92(19) . . ?
O3 Mo3 O17 82.9(2) . 2_565 ?
O5 Mo4 Mo1 48.94(13) . . ?
O5 Mo4 O10 80.50(18) . 2_565 ?
O5 Mo4 O17 85.87(18) . . ?
O5 Mo4 O26 160.1(2) . . ?
O10 Mo4 Mo1 88.58(11) 2_565 . ?
O11 Mo4 Mo1 47.93(14) . . ?
O11 Mo4 O5 95.13(19) . . ?
O11 Mo4 O10 83.46(18) . 2_565 ?
O11 Mo4 O17 155.8(2) . . ?
O11 Mo4 O26 85.8(2) . . ?
O17 Mo4 Mo1 133.85(13) . . ?
O17 Mo4 O10 72.87(17) . 2_565 ?
O26 Mo4 Mo1 133.44(14) . . ?
O26 Mo4 O10 79.89(19) . 2_565 ?
O26 Mo4 O17 85.34(19) . . ?
O29 Mo4 Mo1 99.59(19) . . ?
O29 Mo4 O5 101.7(2) . . ?
O29 Mo4 O10 170.8(2) . 2_565 ?
O29 Mo4 O11 105.1(2) . . ?
O29 Mo4 O17 98.3(2) . . ?
O29 Mo4 O26 97.2(3) . . ?
O7 Mo5 Mo3 48.90(13) . . ?
O7 Mo5 O9 85.79(18) . . ?
O7 Mo5 O16 81.10(17) . . ?
O7 Mo5 O21 159.32(19) . . ?
O9 Mo5 Mo3 133.97(13) . . ?
O9 Mo5 O16 73.24(17) . . ?
O16 Mo5 Mo3 89.69(11) . . ?
O19 Mo5 Mo3 47.70(15) . . ?
O19 Mo5 O7 94.8(2) . . ?
O19 Mo5 O9 157.07(19) . . ?
O19 Mo5 O16 84.18(18) . . ?
O19 Mo5 O21 86.3(2) . . ?
O20 Mo5 Mo3 100.7(2) . . ?
O20 Mo5 O7 103.1(2) . . ?
O20 Mo5 O9 96.9(2) . . ?
O20 Mo5 O16 169.1(2) . . ?
O20 Mo5 O19 105.3(2) . . ?
O20 Mo5 O21 96.4(2) . . ?
O21 Mo5 Mo3 133.64(16) . . ?
O21 Mo5 O9 85.3(2) . . ?
O21 Mo5 O16 78.47(19) . . ?
O6 Mo6 Mo2 49.51(13) . . ?
O6 Mo6 O9 87.02(18) . . ?
O6 Mo6 O16 79.73(17) . . ?
O6 Mo6 O28 160.2(2) . . ?
O9 Mo6 Mo2 135.22(13) . . ?
O9 Mo6 O16 72.58(17) . . ?
O14 Mo6 Mo2 47.66(14) . . ?
O14 Mo6 O6 95.54(19) . . ?
O14 Mo6 O9 154.7(2) . . ?
O14 Mo6 O16 83.12(18) . . ?
O14 Mo6 O28 86.5(2) . . ?
O16 Mo6 Mo2 87.40(11) . . ?
O23 Mo6 Mo2 101.40(18) . . ?
O23 Mo6 O6 102.4(2) . . ?
O23 Mo6 O9 97.7(2) . . ?
O23 Mo6 O14 106.2(2) . . ?
O23 Mo6 O16 170.1(2) . . ?
O23 Mo6 O28 95.9(2) . . ?
O28 Mo6 Mo2 133.84(16) . . ?
O28 Mo6 O9 83.0(2) . . ?
O28 Mo6 O16 81.0(2) . . ?
O27 Fe2 O27 180.0 . 2_575 ?
O27 Fe2 O1 93.7(2) 2_575 2_575 ?
O27 Fe2 O1 86.3(2) 2_575 . ?
O27 Fe2 O1 86.3(2) . 2_575 ?
O27 Fe2 O1 93.7(2) . . ?
O30 Fe2 O27 83.12(19) . . ?
O30 Fe2 O27 96.88(19) . 2_575 ?
O30 Fe2 O27 83.12(19) 2_575 2_575 ?
O30 Fe2 O27 96.88(19) 2_575 . ?
O30 Fe2 O30 180.0(2) . 2_575 ?
O30 Fe2 O1 87.5(2) . . ?
O30 Fe2 O1 92.5(2) 2_575 . ?
O30 Fe2 O1 92.5(2) . 2_575 ?
O30 Fe2 O1 87.5(2) 2_575 2_575 ?
O1 Fe2 O1 180.0 . 2_575 ?
O5 Fe1 O5 180.0 2_565 . ?
O5 Fe1 O7 96.02(17) . 2_565 ?
O5 Fe1 O7 96.02(17) 2_565 . ?
O5 Fe1 O7 83.98(17) 2_565 2_565 ?
O5 Fe1 O7 83.98(17) . . ?
O6 Fe1 O5 96.60(17) 2_565 . ?
O6 Fe1 O5 96.60(17) . 2_565 ?
O6 Fe1 O5 83.40(17) 2_565 2_565 ?
O6 Fe1 O5 83.40(17) . . ?
O6 Fe1 O6 180.0 . 2_565 ?
O6 Fe1 O7 95.75(17) 2_565 2_565 ?
O6 Fe1 O7 95.75(17) . . ?
O6 Fe1 O7 84.25(17) . 2_565 ?
O6 Fe1 O7 84.25(17) 2_565 . ?
O7 Fe1 O7 180.0 2_565 . ?
O12 P2 O24 105.6(3) . . ?
O12 P2 Na1 126.5(2) . 1_565 ?
O24 P2 Na1 50.3(2) . 1_565 ?
O25 P2 O12 109.7(3) 2_565 . ?
O25 P2 O24 106.0(3) 2_565 . ?
O25 P2 Na1 122.2(2) 2_565 1_565 ?
O27 P2 O12 115.1(3) 2_575 . ?
O27 P2 O24 105.8(3) 2_575 . ?
O27 P2 O25 113.9(3) 2_575 2_565 ?
O27 P2 Na1 55.5(2) 2_575 1_565 ?
O10 P4 O16 108.1(2) . . ?
O10 P4 Na1 72.6(2) . 2_565 ?
O13 P4 O10 107.1(3) . . ?
O13 P4 O16 107.7(2) . . ?
O13 P4 Na1 155.1(2) . 2_565 ?
O16 P4 Na1 95.60(19) . 2_565 ?
O30 P4 O10 112.1(3) . . ?
O30 P4 O13 113.0(3) . . ?
O30 P4 O16 108.7(3) . . ?
O30 P4 Na1 48.9(2) . 2_565 ?
O26 P3 O32 107.5(3) . . ?
O26 P3 Na1 114.5(2) . . ?
O3 P3 O26 111.8(3) 2_565 . ?
O3 P3 O32 105.9(4) 2_565 . ?
O3 P3 Na1 66.7(3) 2_565 . ?
O4 P3 O26 111.2(3) . . ?
O4 P3 O3 109.6(3) . 2_565 ?
O4 P3 O32 110.7(3) . . ?
O4 P3 Na1 131.6(3) . . ?
O32 P3 Na1 40.0(2) . . ?
O21 P1 O2 106.5(3) . . ?
O28 P1 O21 111.1(3) . . ?
O28 P1 O2 107.7(3) . . ?
O31 P1 O21 113.1(3) . . ?
O31 P1 O28 111.4(3) . . ?
O31 P1 O2 106.7(4) . . ?
Mo1 O5 Mo4 82.05(17) . . ?
Mo1 O5 Fe1 134.2(2) . . ?
Mo4 O5 Fe1 134.7(2) . . ?
Mo2 O6 Fe1 134.8(2) . . ?
Mo6 O6 Mo2 81.15(17) . . ?
Mo6 O6 Fe1 135.4(2) . . ?
Mo3 O7 Mo5 82.14(17) . . ?
Mo3 O7 Fe1 133.2(2) . . ?
Mo5 O7 Fe1 134.4(2) . . ?
Mo1 O8 Mo2 111.2(2) . 2_565 ?
Mo6 O9 Mo5 112.6(2) . . ?
Mo3 O10 Mo4 99.67(17) . 2_565 ?
P4 O10 Mo3 126.1(3) . . ?
P4 O10 Mo4 126.9(2) . 2_565 ?
Mo1 O11 Mo4 83.82(18) . . ?
P2 O12 Mo2 130.8(3) . . ?
Mo2 O13 Mo1 101.41(17) . 2_565 ?
P4 O13 Mo1 127.1(2) . 2_565 ?
P4 O13 Mo2 125.1(2) . . ?
Mo2 O14 Mo6 83.68(19) . . ?
Mo5 O16 Mo6 100.88(17) . . ?
P4 O16 Mo5 125.9(2) . . ?
P4 O16 Mo6 127.3(2) . . ?
Mo3 O17 Mo4 113.5(2) 2_565 . ?
Mo3 O19 Mo5 84.17(19) . . ?
Mo3 O19 Na1 114.6(2) . 2_565 ?
Mo5 O19 Na1 141.0(3) . 2_565 ?
P1 O21 Mo5 134.7(3) . . ?
P2 O24 Na1 100.4(3) . 1_565 ?
P2 O25 Mo1 130.5(3) 2_565 . ?
P3 O26 Mo4 136.0(3) . . ?
Fe2 O27 Na1 105.6(2) . 2_565 ?
P2 O27 Fe2 155.7(3) 2_575 . ?
P2 O27 Na1 96.6(3) 2_575 2_565 ?
P1 O28 Mo6 135.0(3) . . ?
Fe2 O30 Na1 106.2(2) . 2_565 ?
P4 O30 Fe2 135.0(3) . . ?
P4 O30 Na1 106.0(3) . 2_565 ?
P3 O3 Mo3 137.9(3) 2_565 . ?
P1 O2 H2 109.5 . . ?
P3 O32 Na1 115.3(3) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C47 N2 H2A 109.5 . . ?
C47 N2 H2B 109.5 . . ?
C47 N2 H2C 109.5 . . ?
H1A N1 H1B 109.2 . . ?
C44 N1 H1A 108.7 . . ?
C44 N1 H1B 110.1 . . ?
C48 C40 C43 122.1(8) . . ?
C48 C40 C52 116.6(8) . . ?
C52 C40 C43 121.3(7) . . ?
C47 C41 H41 120.3 . . ?
C47 C41 C48 119.5(8) . . ?
C48 C41 H41 120.3 . . ?
C43 C42 H42 118.6 . . ?
C60 C42 H42 118.6 . . ?
C60 C42 C43 122.9(9) . . ?
C42 C43 C40 121.4(7) . . ?
C50 C43 C40 123.1(8) . . ?
C50 C43 C42 115.3(8) . . ?
C55 C44 N1 120.8(8) . . ?
C55 C44 C60 118.4(8) . . ?
C60 C44 N1 120.9(9) . . ?
C47 C46 H46 121.2 . . ?
C47 C46 C52 117.6(8) . . ?
C52 C46 H46 121.2 . . ?
C41 C47 N2 119.9(7) . . ?
C41 C47 C46 121.8(8) . . ?
C46 C47 N2 118.3(8) . . ?
C40 C48 C41 122.0(8) . . ?
C40 C48 H48 119.0 . . ?
C41 C48 H48 119.0 . . ?
C43 C50 H50 118.6 . . ?
C55 C50 C43 122.8(9) . . ?
C55 C50 H50 118.6 . . ?
C40 C52 C46 122.5(8) . . ?
C40 C52 H52 118.8 . . ?
C46 C52 H52 118.8 . . ?
C44 C55 H55 119.5 . . ?
C50 C55 C44 121.1(8) . . ?
C50 C55 H55 119.5 . . ?
C42 C60 H60 120.2 . . ?
C44 C60 C42 119.5(9) . . ?
C44 C60 H60 120.2 . . ?
P2 Na1 P4 113.68(18) 1_545 2_565 ?
P2 Na1 P3 112.63(14) 1_545 . ?
P3 Na1 P4 80.72(11) . 2_565 ?
O19 Na1 P2 165.4(2) 2_565 1_545 ?
O19 Na1 P4 62.26(15) 2_565 2_565 ?
O19 Na1 P3 81.14(17) 2_565 . ?
O19 Na1 O27 147.4(3) 2_565 2_565 ?
O19 Na1 O30 84.7(2) 2_565 2_565 ?
O19 Na1 O4W 90.1(5) 2_565 2_455 ?
O24 Na1 P2 29.32(12) 1_545 1_545 ?
O24 Na1 P4 142.3(3) 1_545 2_565 ?
O24 Na1 P3 114.7(2) 1_545 . ?
O24 Na1 O19 149.8(3) 1_545 2_565 ?
O24 Na1 O27 57.14(18) 1_545 2_565 ?
O24 Na1 O30 117.4(3) 1_545 2_565 ?
O24 Na1 O4W 72.6(5) 1_545 2_455 ?
O27 Na1 P2 27.85(12) 2_565 1_545 ?
O27 Na1 P4 86.44(19) 2_565 2_565 ?
O27 Na1 P3 103.98(19) 2_565 . ?
O27 Na1 O30 62.8(2) 2_565 2_565 ?
O27 Na1 O4W 122.2(5) 2_565 2_455 ?
O30 Na1 P2 89.18(19) 2_565 1_545 ?
O30 Na1 P4 25.04(11) 2_565 2_565 ?
O30 Na1 P3 94.81(18) 2_565 . ?
O30 Na1 O4W 165.9(4) 2_565 2_455 ?
O32 Na1 P2 87.98(19) . 1_545 ?
O32 Na1 P4 90.1(2) . 2_565 ?
O32 Na1 P3 24.65(15) . . ?
O32 Na1 O19 105.7(2) . 2_565 ?
O32 Na1 O24 93.5(2) . 1_545 ?
O32 Na1 O27 81.9(2) . 2_565 ?
O32 Na1 O30 94.6(3) . 2_565 ?
O32 Na1 O4W 74.1(4) . 2_455 ?
O1W Na1 P2 95.8(3) . 1_545 ?
O1W Na1 P4 110.7(3) . 2_565 ?
O1W Na1 P3 142.3(3) . . ?
O1W Na1 O19 74.0(3) . 2_565 ?
O1W Na1 O24 78.7(3) . 1_545 ?
O1W Na1 O27 112.3(3) . 2_565 ?
O1W Na1 O30 110.3(3) . 2_565 ?
O1W Na1 O32 154.8(4) . . ?
O1W Na1 O4W 80.7(5) . 2_455 ?
O4W Na1 P2 98.7(5) 2_455 1_545 ?
O4W Na1 P4 143.6(4) 2_455 2_565 ?
O4W Na1 P3 71.4(4) 2_455 . ?
C4 N3 H3 118.5 . . ?
C10 N3 H3 118.5 . . ?
C10 N3 C4 122.9(10) . . ?
N3 C4 C7 121.1(10) . . ?
N3 C4 C8 119.2(10) . . ?
C7 C4 C8 119.7(12) . . ?
C11 C0AA C6 122.6(11) . . ?
C12 C0AA C6 121.4(11) . . ?
C12 C0AA C11 116.0(13) . . ?
C15 C6 C0AA 121.1(12) . . ?
C15 C6 C18 118.4(14) . . ?
C18 C6 C0AA 120.5(12) . . ?
C4 C7 H7 120.5 . . ?
C12 C7 C4 119.0(11) . . ?
C12 C7 H7 120.5 . . ?
C9 C8 C4 118.4(12) . . ?
C9 C8 C11 123.2(11) . . ?
C11 C8 C4 118.4(10) . . ?
C8 C9 H9 119.6 . . ?
C14 C9 C8 120.9(11) . . ?
C14 C9 H9 119.6 . . ?
N3 C10 C14 117.9(13) . . ?
N3 C10 C19 119.2(11) . . ?
C14 C10 C19 123.0(11) . . ?
C0AA C11 H11 118.8 . . ?
C8 C11 C0AA 122.4(11) . . ?
C8 C11 H11 118.8 . . ?
C0AA C12 H12 117.8 . . ?
C7 C12 C0AA 124.4(11) . . ?
C7 C12 H12 117.8 . . ?
C16 N4 H4 120.9 . . ?
C17 N4 H4 120.9 . . ?
C17 N4 C16 118.2(18) . . ?
C9 C14 C10 120.7(11) . . ?
C9 C14 H14 119.7 . . ?
C10 C14 H14 119.7 . . ?
C6 C15 H15 120.7 . . ?
C6 C15 C21 118.6(13) . . ?
C21 C15 H15 120.7 . . ?
C21 C16 N4 118.6(16) . . ?
C22 C16 N4 118.3(16) . . ?
C22 C16 C21 123.1(17) . . ?
N4 C17 C25 133(2) . . ?
N4 C17 C5 110.3(15) . . ?
C25 C17 C5 116.2(16) . . ?
C6 C18 H18 117.4 . . ?
C22 C18 C6 125.1(15) . . ?
C22 C18 H18 117.4 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C21 C15 119.0(14) . . ?
C26 C21 C15 120.5(16) . . ?
C26 C21 C16 120.4(17) . . ?
C16 C22 C18 115.5(16) . . ?
C16 C22 H22 122.3 . . ?
C18 C22 H22 122.3 . . ?
C17 C25 H25 124.4 . . ?
C17 C25 C26 111.2(18) . . ?
C26 C25 H25 124.4 . . ?
C21 C26 C25 118.1(17) . . ?
C21 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C17 C5 H5A 109.5 . . ?
C17 C5 H5B 109.5 . . ?
C17 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Na1 O4W H4WA 115.1 2_455 . ?
Na1 O4W H4WB 113.8 2_455 . ?
H4WA O4W H4WB 99.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2076445'
loop_
_audit_author_name
_audit_author_address
'Bi Haoxue'
;Hebei Normal University
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Mn2 Mo12 Na2 O66 P8, 2(C12 H13 N2), 2(C20 H13 N2 O), 3(O)'
_chemical_formula_sum            'C64 H52 Mn2 Mo12 N8 Na4 O70 P8'
_chemical_formula_weight         3654.01
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8092(12)
_cell_length_b                   14.1430(15)
_cell_length_c                   17.0587(19)
_cell_angle_alpha                106.8435(17)
_cell_angle_beta                 100.0004(16)
_cell_angle_gamma                91.8117(16)
_cell_volume                     2675.3(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5293
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0516 before and 0.0320 after correction.
The Ratio of minimum to maximum transmission is 0.8211.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1770
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16597
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.510
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9439
_reflns_number_total             12158
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.561
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         12158
_refine_ls_number_restraints     726
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.000
_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)+(0.0758P)²+10.8864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C38 \\sim C39 \\sim C41 \\sim C42 \\sim C43 \\sim C46 \\sim C47 \\sim C48 \\sim
C49 \\sim C51 \\sim C55 \\sim C56 \\sim C2AA \\sim C3AA \\sim C6 \\sim C7 \\sim
C8 \\sim C0AA \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim C1AA \\sim C1 \\sim C4AA \\sim C5AA \\sim C4 \\sim C3 \\sim C2:
within 3.8A with sigma of 0.04 and sigma for terminal atoms of 0.02
Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9W) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
3. Others
 Fixed Sof: O3W(0.5)
4.a Rotating group:
 N2(H2A,H2B)
4.b :
 C3(C4,C17,C4AA,N4,C5AA)
4.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C41(H41), C42(H42), C47(H47), C48(H48), C49(H49), C55(H55),
 C56(H56), N3(H3), C2AA(H2AA), C8(H8), C13(H13), C15(H15), C16(H16), C19(H19),
 C1AA(H1AA), C3(H3A), C4(H4)
4.d Idealised Me refined as rotating group:
 N1(H1D,H1E,H1F), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.22378(5) 0.68954(4) 1.16990(4) 0.02264(13) Uani 1 1 d . . . . .
Mo2 Mo 0.12856(5) 0.35455(4) 1.14944(3) 0.01913(12) Uani 1 1 d . . . . .
Mo3 Mo 0.21591(5) 0.30399(4) 0.95440(3) 0.01957(12) Uani 1 1 d . . . . .
Mo4 Mo -0.08718(5) 0.37340(4) 1.15613(4) 0.02129(13) Uani 1 1 d . . . . .
Mo5 Mo 0.28915(5) 0.64911(4) 1.02725(4) 0.02240(13) Uani 1 1 d . . . . .
Mo6 Mo 0.06958(5) 0.29021(4) 0.81931(3) 0.02197(13) Uani 1 1 d . . . . .
Mn1 Mn 0.000000 0.500000 1.000000 0.0196(3) Uani 1 2 d S T P . .
Mn2 Mn 0.000000 1.000000 1.000000 0.0247(3) Uani 1 2 d S T P . .
P1 P 0.05099(13) 0.78135(11) 1.03407(10) 0.0194(3) Uani 1 1 d . . . . .
P2 P 0.26348(14) 0.15843(11) 1.07425(11) 0.0215(3) Uani 1 1 d . . . . .
P3 P -0.32991(15) 0.22464(13) 1.10583(12) 0.0266(4) Uani 1 1 d . . . . .
P4 P -0.13067(19) 0.11261(15) 0.70754(15) 0.0452(6) Uani 1 1 d . . . . .
O5 O 0.1710(4) 0.5810(3) 1.0645(3) 0.0207(9) Uani 1 1 d . . . . .
O6 O 0.2414(4) 0.3997(3) 1.0802(3) 0.0207(9) Uani 1 1 d . . . . .
O7 O 0.1034(4) 0.3961(3) 0.9283(3) 0.0205(9) Uani 1 1 d . . . . .
O8 O 0.0205(4) 0.4399(3) 1.1078(3) 0.0209(9) Uani 1 1 d . . . . .
O9 O 0.0115(4) 0.2700(3) 1.1694(3) 0.0242(9) Uani 1 1 d . . . . .
O11 O 0.1346(4) 0.7240(3) 0.9798(3) 0.0212(9) Uani 1 1 d . . . . .
O12 O -0.0734(4) 0.7417(3) 0.9865(3) 0.0189(9) Uani 1 1 d . . . . .
O13 O 0.0686(4) 0.7543(3) 1.1168(3) 0.0209(9) Uani 1 1 d . . . . .
O14 O 0.0803(4) 0.6405(3) 1.2110(3) 0.0246(10) Uani 1 1 d . . . . .
O15 O 0.2359(4) 0.2418(3) 1.1473(3) 0.0258(10) Uani 1 1 d . . . . .
O16 O 0.3775(4) 0.1161(3) 1.1087(3) 0.0288(10) Uani 1 1 d . . . . .
O17 O 0.1533(4) 0.1926(3) 0.8599(3) 0.0285(10) Uani 1 1 d . . . . .
O18 O 0.0750(4) 0.8915(3) 1.0539(3) 0.0269(10) Uani 1 1 d . . . . .
O19 O -0.2186(4) 0.4388(3) 1.0940(3) 0.0249(10) Uani 1 1 d . . . . .
O20 O 0.2934(4) 0.2030(3) 1.0080(3) 0.0263(10) Uani 1 1 d . . . . .
O21 O 0.1916(4) 0.4278(4) 1.2443(3) 0.0301(11) Uani 1 1 d . . . . .
O22 O 0.3086(4) 0.7689(3) 1.1201(3) 0.0297(11) Uani 1 1 d . . . . .
O23 O 0.3373(4) 0.3481(4) 0.9348(3) 0.0308(11) Uani 1 1 d . . . . .
O24 O -0.2191(4) 0.2791(4) 1.1631(3) 0.0317(11) Uani 1 1 d . . . . .
O25 O 0.4031(4) 0.5846(4) 1.0433(3) 0.0333(11) Uani 1 1 d . . . . .
O26 O 0.3241(4) 0.6404(4) 1.2240(3) 0.0340(11) Uani 1 1 d . . . . .
O27 O 0.1749(4) 1.0718(3) 1.0428(3) 0.0309(11) Uani 1 1 d . . . . .
O28 O -0.0736(4) 0.4535(4) 1.2522(3) 0.0347(12) Uani 1 1 d . . . . .
O29 O 0.2251(4) 0.8201(4) 1.2645(3) 0.0375(12) Uani 1 1 d . . . . .
O30 O 0.1519(4) 0.3301(4) 0.7629(3) 0.0349(12) Uani 1 1 d . . . . .
O31 O -0.0149(5) 0.1725(4) 0.7243(3) 0.0373(12) Uani 1 1 d . . . . .
O32 O 0.3680(4) 0.7303(4) 0.9654(3) 0.0355(12) Uani 1 1 d . . . . .
O33 O -0.0509(6) 1.0753(4) 1.1201(4) 0.0485(15) Uani 1 1 d . . . . .
O34 O -0.4261(4) 0.2234(4) 1.1533(3) 0.0382(12) Uani 1 1 d . . . . .
O35 O -0.3050(5) 0.1146(4) 1.0623(4) 0.0448(14) Uani 1 1 d . . . . .
N1 N 0.5159(5) 0.5809(5) -0.1157(4) 0.0382(15) Uani 1 1 d . . . . .
H1D H 0.485562 0.638868 -0.109623 0.046 Uiso 1 1 calc GR . . . .
H1E H 0.592493 0.591112 -0.102960 0.046 Uiso 1 1 calc GR . . . .
H1F H 0.491050 0.550833 -0.081954 0.046 Uiso 1 1 calc GR . . . .
O37 O -0.1183(6) 0.0364(4) 0.7608(5) 0.063(2) Uani 1 1 d . . . . .
C38 C 0.4014(8) 0.4367(6) -0.2212(5) 0.045(2) Uani 1 1 d . U . . .
H38 H 0.368727 0.422054 -0.179834 0.054 Uiso 1 1 calc R . . . .
C39 C 0.4228(6) 0.3961(6) -0.3657(5) 0.0347(16) Uani 1 1 d . U . . .
N2 N 0.2647(8) 0.1569(6) -0.7031(5) 0.059(2) Uani 1 1 d . . . . .
H2A H 0.203954 0.117608 -0.707434 0.071 Uiso 1 1 d GR . . . .
H2B H 0.245683 0.194935 -0.734394 0.071 Uiso 1 1 d GR . . . .
C41 C 0.3369(9) 0.2359(6) -0.4732(6) 0.050(2) Uani 1 1 d . U . . .
H41 H 0.330635 0.209395 -0.430022 0.060 Uiso 1 1 calc R . . . .
C42 C 0.5326(7) 0.5402(6) -0.2627(5) 0.0413(18) Uani 1 1 d . U . . .
H42 H 0.584969 0.595639 -0.249076 0.050 Uiso 1 1 calc R . . . .
C43 C 0.3044(8) 0.2154(6) -0.6208(5) 0.0431(19) Uani 1 1 d . U . . .
C46 C 0.4801(6) 0.5178(5) -0.2032(5) 0.0325(16) Uani 1 1 d . U . . .
C47 C 0.3607(9) 0.3088(7) -0.6031(6) 0.054(2) Uani 1 1 d . U . . .
H47 H 0.373076 0.333453 -0.646138 0.064 Uiso 1 1 calc R . . . .
C48 C 0.2947(9) 0.1787(6) -0.5552(5) 0.051(2) Uani 1 1 d . U . . .
H48 H 0.259679 0.115287 -0.565952 0.061 Uiso 1 1 calc R . . . .
C49 C 0.5042(8) 0.4771(6) -0.3432(5) 0.0429(19) Uani 1 1 d . U . . .
H49 H 0.540883 0.489254 -0.383841 0.051 Uiso 1 1 calc R . . . .
C51 C 0.3881(7) 0.3316(6) -0.4543(5) 0.0389(17) Uani 1 1 d . U . . .
C55 C 0.3987(8) 0.3654(6) -0.5202(5) 0.049(2) Uani 1 1 d . U . . .
H55 H 0.432866 0.429152 -0.509262 0.059 Uiso 1 1 calc R . . . .
C56 C 0.3733(8) 0.3786(6) -0.3028(5) 0.0430(19) Uani 1 1 d . U . . .
H56 H 0.318392 0.324924 -0.316555 0.052 Uiso 1 1 calc R . . . .
Na2 Na -0.2994(4) 0.0615(3) -0.0853(2) 0.0633(11) Uani 1 1 d . . . . .
N3 N 0.3359(8) 0.7629(7) 0.5691(6) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.361584 0.797834 0.619981 0.079 Uiso 1 1 calc R . . . .
C2AA C 0.2626(10) 0.6332(8) 0.6178(7) 0.063(3) Uani 1 1 d . U . . .
H2AA H 0.290218 0.670219 0.672996 0.075 Uiso 1 1 calc R . . . .
O1W O 0.3888(8) -0.0092(7) -0.7666(6) 0.092(3) Uani 1 1 d . . . . .
C3AA C 0.2362(10) 0.6132(8) 0.4696(6) 0.063(3) Uani 1 1 d . U . . .
C6 C 0.1575(9) 0.4822(8) 0.5168(6) 0.055(2) Uani 1 1 d . U . . .
C7 C 0.0945(9) 0.3872(8) 0.5030(7) 0.061(2) Uani 1 1 d . U . . .
C8 C 0.2051(10) 0.5428(8) 0.5990(7) 0.062(3) Uani 1 1 d . U . . .
H8 H 0.196174 0.518742 0.643027 0.075 Uiso 1 1 calc R . . . .
O2W O -0.4038(11) 0.1210(9) 0.2714(6) 0.133(5) Uani 1 1 d . . . . .
C0AA C 0.2794(10) 0.6696(8) 0.5533(7) 0.062(2) Uani 1 1 d . U . . .
C13 C 0.1739(10) 0.5194(8) 0.4543(7) 0.065(3) Uani 1 1 d . U . . .
H13 H 0.143591 0.482364 0.399438 0.078 Uiso 1 1 calc R . . . .
C14 C 0.3510(10) 0.7983(9) 0.5102(7) 0.069(3) Uani 1 1 d . U . . .
C15 C 0.0752(11) 0.3536(9) 0.5698(8) 0.072(3) Uani 1 1 d . U . . .
H15 H 0.106591 0.393130 0.623710 0.086 Uiso 1 1 calc R . . . .
C16 C 0.0553(11) 0.3239(9) 0.4237(8) 0.076(3) Uani 1 1 d . U . . .
H16 H 0.067276 0.342613 0.377633 0.091 Uiso 1 1 calc R . . . .
C18 C 0.0121(11) 0.2647(9) 0.5605(8) 0.075(3) Uani 1 1 d . U . . .
C19 C 0.3117(13) 0.7434(11) 0.4257(8) 0.087(3) Uani 1 1 d . U . . .
H19 H 0.324124 0.769993 0.383780 0.105 Uiso 1 1 calc R . . . .
C1AA C 0.2556(12) 0.6517(10) 0.4055(8) 0.081(3) Uani 1 1 d . U . . .
H1AA H 0.230483 0.614868 0.349927 0.097 Uiso 1 1 calc R . . . .
C1 C 0.4149(11) 0.8986(9) 0.5341(8) 0.083(3) Uani 1 1 d . U . . .
H1A H 0.432446 0.925287 0.593825 0.124 Uiso 1 1 calc GR . . . .
H1B H 0.367970 0.941821 0.511047 0.124 Uiso 1 1 calc GR . . . .
H1C H 0.485347 0.892974 0.512883 0.124 Uiso 1 1 calc GR . . . .
O3W O -0.2841(16) -0.0158(10) 1.1386(9) 0.078(5) Uani 0.5 1 d . U . . .
O9W O -0.1226(3) 0.0713(2) 0.5431(2) 0.0036(6) Uani 1 1 d . U . A 2
O1 O -0.1638(6) 0.0515(5) 0.6179(5) 0.084(3) Uani 1 1 d . . . B 1
C3 C -0.0992(9) 0.0752(8) 0.3208(6) 0.125(5) Uani 1 1 d . U . . .
H3A H -0.124203 0.032565 0.267136 0.150 Uiso 1 1 calc R . . . .
C4 C -0.0411(9) 0.1657(8) 0.3326(6) 0.117(5) Uani 1 1 d G U . . .
H4 H -0.026786 0.184119 0.286933 0.140 Uiso 1 1 calc R . . . .
C17 C -0.0041(7) 0.2289(7) 0.4121(6) 0.080(3) Uani 1 1 d G U . . .
C4AA C -0.0252(7) 0.2017(6) 0.4798(5) 0.072(3) Uani 1 1 d G U . . .
N4 N -0.0833(7) 0.1112(6) 0.4680(6) 0.088(3) Uani 1 1 d G . . . .
C5AA C -0.1203(8) 0.0480(6) 0.3885(7) 0.101(4) Uani 1 1 d G U . . .
C2 C -0.1845(14) -0.0529(12) 0.3808(12) 0.120(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mo5 2.5919(9) . ?
Mo1 O5 1.981(4) . ?
Mo1 O13 2.243(4) . ?
Mo1 O14 2.113(5) . ?
Mo1 O22 1.940(5) . ?
Mo1 O26 1.667(5) . ?
Mo1 O29 2.067(5) . ?
Mo2 Mo4 2.5887(8) . ?
Mo2 O6 2.124(4) . ?
Mo2 O8 1.967(4) . ?
Mo2 O9 1.936(4) . ?
Mo2 O12 2.290(4) 2_567 ?
Mo2 O15 2.064(4) . ?
Mo2 O21 1.675(5) . ?
Mo3 Mo6 2.5826(8) . ?
Mo3 O6 2.143(4) . ?
Mo3 O7 1.974(4) . ?
Mo3 O12 2.272(4) 2_567 ?
Mo3 O17 1.915(5) . ?
Mo3 O20 2.065(4) . ?
Mo3 O23 1.669(5) . ?
Mo4 O8 1.980(4) . ?
Mo4 O9 1.938(4) . ?
Mo4 O11 2.289(4) 2_567 ?
Mo4 O19 2.116(4) . ?
Mo4 O24 2.061(5) . ?
Mo4 O28 1.678(5) . ?
Mo5 O5 1.964(4) . ?
Mo5 O11 2.283(4) . ?
Mo5 O19 2.089(5) 2_567 ?
Mo5 O22 1.930(5) . ?
Mo5 O25 1.677(5) . ?
Mo5 O32 2.068(5) . ?
Mo6 O7 1.987(4) . ?
Mo6 O13 2.279(4) 2_567 ?
Mo6 O14 2.109(4) 2_567 ?
Mo6 O17 1.941(5) . ?
Mo6 O30 1.671(5) . ?
Mo6 O31 2.040(5) . ?
Mn1 O5 2.226(4) 2_567 ?
Mn1 O5 2.226(4) . ?
Mn1 O7 2.177(4) 2_567 ?
Mn1 O7 2.177(4) . ?
Mn1 O8 2.220(4) . ?
Mn1 O8 2.220(4) 2_567 ?
Mn2 O18 2.146(4) . ?
Mn2 O18 2.146(4) 2_577 ?
Mn2 O27 2.178(5) . ?
Mn2 O27 2.178(5) 2_577 ?
Mn2 O33 2.212(6) . ?
Mn2 O33 2.212(6) 2_577 ?
P1 O11 1.556(5) . ?
P1 O12 1.550(4) . ?
P1 O13 1.549(5) . ?
P1 O18 1.502(4) . ?
P1 Na2 3.447(5) 2_566 ?
P2 O15 1.538(5) . ?
P2 O16 1.580(5) . ?
P2 O20 1.528(5) . ?
P2 O27 1.492(5) 1_545 ?
P2 Na2 3.207(4) 2_556 ?
P3 O24 1.522(5) . ?
P3 O32 1.536(5) 2_567 ?
P3 O34 1.507(5) . ?
P3 O35 1.580(5) . ?
P4 O29 1.539(6) 2_567 ?
P4 O31 1.523(6) . ?
P4 O37 1.594(7) . ?
P4 O1 1.498(7) . ?
O16 Na2 2.543(6) 2_556 ?
O18 Na2 2.635(7) 2_566 ?
O22 Na2 2.634(6) 2_566 ?
O27 Na2 2.615(6) 2_566 ?
O35 Na2 2.423(7) 1_556 ?
N1 C46 1.479(9) . ?
C38 C46 1.380(11) . ?
C38 C56 1.372(11) . ?
C39 C49 1.390(11) . ?
C39 C51 1.500(11) . ?
C39 C56 1.384(11) . ?
N2 C43 1.396(10) . ?
C41 C48 1.391(12) . ?
C41 C51 1.389(11) . ?
C42 C46 1.381(11) . ?
C42 C49 1.381(11) . ?
C43 C47 1.386(11) . ?
C43 C48 1.382(12) . ?
C47 C55 1.393(12) . ?
C51 C55 1.365(11) . ?
Na2 O1W 2.446(10) 2_554 ?
N3 C0AA 1.391(14) . ?
N3 C14 1.282(14) . ?
C2AA C8 1.353(15) . ?
C2AA C0AA 1.381(14) . ?
C3AA C0AA 1.414(15) . ?
C3AA C13 1.428(15) . ?
C3AA C1AA 1.402(15) . ?
C6 C7 1.450(15) . ?
C6 C8 1.420(14) . ?
C6 C13 1.359(14) . ?
C7 C15 1.405(15) . ?
C7 C16 1.378(15) . ?
C14 C19 1.411(17) . ?
C14 C1 1.495(17) . ?
C15 C18 1.395(16) . ?
C16 C17 1.441(15) . ?
C18 C4AA 1.392(14) . ?
C19 C1AA 1.359(17) . ?
O9W N4 1.668(9) . ?
C3 C4 1.377(5) . ?
C3 C5AA 1.377(5) . ?
C4 C17 1.377(5) . ?
C17 C4AA 1.377(5) . ?
C4AA N4 1.377(5) . ?
N4 C5AA 1.377(5) . ?
C5AA C2 1.554(18) . ?

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
O5 Mo1 Mo5 48.64(12) . . ?
O5 Mo1 O13 80.99(16) . . ?
O5 Mo1 O14 86.42(18) . . ?
O5 Mo1 O29 159.92(19) . . ?
O13 Mo1 Mo5 89.50(11) . . ?
O14 Mo1 Mo5 134.16(13) . . ?
O14 Mo1 O13 72.40(16) . . ?
O22 Mo1 Mo5 47.78(15) . . ?
O22 Mo1 O5 94.80(19) . . ?
O22 Mo1 O13 84.65(18) . . ?
O22 Mo1 O14 156.57(18) . . ?
O22 Mo1 O29 85.6(2) . . ?
O26 Mo1 Mo5 101.40(19) . . ?
O26 Mo1 O5 103.4(2) . . ?
O26 Mo1 O13 168.5(2) . . ?
O26 Mo1 O14 97.1(2) . . ?
O26 Mo1 O22 105.3(2) . . ?
O26 Mo1 O29 95.8(2) . . ?
O29 Mo1 Mo5 133.01(16) . . ?
O29 Mo1 O13 79.06(18) . . ?
O29 Mo1 O14 85.4(2) . . ?
O6 Mo2 Mo4 133.71(12) . . ?
O6 Mo2 O12 72.76(15) . 2_567 ?
O8 Mo2 Mo4 49.22(12) . . ?
O8 Mo2 O6 85.45(17) . . ?
O8 Mo2 O12 80.52(16) . 2_567 ?
O8 Mo2 O15 159.22(18) . . ?
O9 Mo2 Mo4 48.10(13) . . ?
O9 Mo2 O6 156.23(18) . . ?
O9 Mo2 O8 95.68(18) . . ?
O9 Mo2 O12 83.98(17) . 2_567 ?
O9 Mo2 O15 87.39(18) . . ?
O12 Mo2 Mo4 88.67(11) 2_567 . ?
O15 Mo2 Mo4 135.07(13) . . ?
O15 Mo2 O6 83.65(17) . . ?
O15 Mo2 O12 79.38(17) . 2_567 ?
O21 Mo2 Mo4 100.85(17) . . ?
O21 Mo2 O6 97.8(2) . . ?
O21 Mo2 O8 102.9(2) . . ?
O21 Mo2 O9 105.0(2) . . ?
O21 Mo2 O12 169.8(2) . 2_567 ?
O21 Mo2 O15 96.0(2) . . ?
O6 Mo3 Mo6 134.27(11) . . ?
O6 Mo3 O12 72.79(16) . 2_567 ?
O7 Mo3 Mo6 49.53(12) . . ?
O7 Mo3 O6 85.46(17) . . ?
O7 Mo3 O12 81.98(16) . 2_567 ?
O7 Mo3 O20 159.89(18) . . ?
O12 Mo3 Mo6 90.79(11) 2_567 . ?
O17 Mo3 Mo6 48.39(14) . . ?
O17 Mo3 O6 157.62(19) . . ?
O17 Mo3 O7 96.27(18) . . ?
O17 Mo3 O12 85.32(19) . 2_567 ?
O17 Mo3 O20 86.55(19) . . ?
O20 Mo3 Mo6 134.59(13) . . ?
O20 Mo3 O6 84.57(17) . . ?
O20 Mo3 O12 78.41(16) . 2_567 ?
O23 Mo3 Mo6 102.24(17) . . ?
O23 Mo3 O6 94.5(2) . . ?
O23 Mo3 O7 102.9(2) . . ?
O23 Mo3 O12 166.2(2) . 2_567 ?
O23 Mo3 O17 106.7(2) . . ?
O23 Mo3 O20 95.3(2) . . ?
O8 Mo4 Mo2 48.80(12) . . ?
O8 Mo4 O11 80.97(17) . 2_567 ?
O8 Mo4 O19 85.86(17) . . ?
O8 Mo4 O24 160.1(2) . . ?
O9 Mo4 Mo2 48.05(13) . . ?
O9 Mo4 O8 95.22(18) . . ?
O9 Mo4 O11 84.04(18) . 2_567 ?
O9 Mo4 O19 155.86(19) . . ?
O9 Mo4 O24 85.52(19) . . ?
O11 Mo4 Mo2 89.02(11) 2_567 . ?
O19 Mo4 Mo2 133.64(12) . . ?
O19 Mo4 O11 72.29(16) . 2_567 ?
O24 Mo4 Mo2 133.22(14) . . ?
O24 Mo4 O11 79.29(18) . 2_567 ?
O24 Mo4 O19 85.51(18) . . ?
O28 Mo4 Mo2 99.64(18) . . ?
O28 Mo4 O8 101.2(2) . . ?
O28 Mo4 O9 105.2(2) . . ?
O28 Mo4 O11 170.2(2) . 2_567 ?
O28 Mo4 O19 98.2(2) . . ?
O28 Mo4 O24 97.8(2) . . ?
O5 Mo5 Mo1 49.22(13) . . ?
O5 Mo5 O11 82.48(16) . . ?
O5 Mo5 O19 87.10(18) . 2_567 ?
O5 Mo5 O32 161.99(19) . . ?
O11 Mo5 Mo1 88.50(11) . . ?
O19 Mo5 Mo1 134.89(13) 2_567 . ?
O19 Mo5 O11 72.91(16) 2_567 . ?
O22 Mo5 Mo1 48.11(14) . . ?
O22 Mo5 O5 95.68(19) . . ?
O22 Mo5 O11 81.77(18) . . ?
O22 Mo5 O19 153.96(18) . 2_567 ?
O22 Mo5 O32 87.0(2) . . ?
O25 Mo5 Mo1 101.58(18) . . ?
O25 Mo5 O5 101.6(2) . . ?
O25 Mo5 O11 169.4(2) . . ?
O25 Mo5 O19 97.4(2) . 2_567 ?
O25 Mo5 O22 107.3(2) . . ?
O25 Mo5 O32 94.6(2) . . ?
O32 Mo5 Mo1 134.97(16) . . ?
O32 Mo5 O11 80.29(18) . . ?
O32 Mo5 O19 82.89(19) . 2_567 ?
O7 Mo6 Mo3 49.10(12) . . ?
O7 Mo6 O13 79.40(16) . 2_567 ?
O7 Mo6 O14 87.64(17) . 2_567 ?
O7 Mo6 O31 159.6(2) . . ?
O13 Mo6 Mo3 87.10(11) 2_567 . ?
O14 Mo6 Mo3 135.21(13) 2_567 . ?
O14 Mo6 O13 71.73(16) 2_567 2_567 ?
O17 Mo6 Mo3 47.53(14) . . ?
O17 Mo6 O7 95.02(18) . . ?
O17 Mo6 O13 83.10(18) . 2_567 ?
O17 Mo6 O14 153.77(19) . 2_567 ?
O17 Mo6 O31 85.9(2) . . ?
O30 Mo6 Mo3 101.86(18) . . ?
O30 Mo6 O7 102.9(2) . . ?
O30 Mo6 O13 169.9(2) . 2_567 ?
O30 Mo6 O14 98.5(2) . 2_567 ?
O30 Mo6 O17 106.3(2) . . ?
O30 Mo6 O31 96.3(2) . . ?
O31 Mo6 Mo3 133.04(15) . . ?
O31 Mo6 O13 80.53(19) . 2_567 ?
O31 Mo6 O14 82.87(19) . 2_567 ?
O5 Mn1 O5 180.0 2_567 . ?
O7 Mn1 O5 96.59(16) 2_567 . ?
O7 Mn1 O5 83.41(16) . . ?
O7 Mn1 O5 83.42(16) 2_567 2_567 ?
O7 Mn1 O5 96.58(16) . 2_567 ?
O7 Mn1 O7 180.0 . 2_567 ?
O7 Mn1 O8 96.14(15) 2_567 2_567 ?
O7 Mn1 O8 83.86(15) . 2_567 ?
O7 Mn1 O8 83.86(15) 2_567 . ?
O7 Mn1 O8 96.14(15) . . ?
O8 Mn1 O5 83.55(16) 2_567 2_567 ?
O8 Mn1 O5 96.45(16) . 2_567 ?
O8 Mn1 O5 83.55(16) . . ?
O8 Mn1 O5 96.45(16) 2_567 . ?
O8 Mn1 O8 180.0 . 2_567 ?
O18 Mn2 O18 180.0 . 2_577 ?
O18 Mn2 O27 97.70(17) . 2_577 ?
O18 Mn2 O27 82.30(17) . . ?
O18 Mn2 O27 82.31(17) 2_577 2_577 ?
O18 Mn2 O27 97.70(17) 2_577 . ?
O18 Mn2 O33 90.8(2) 2_577 . ?
O18 Mn2 O33 89.2(2) . . ?
O18 Mn2 O33 90.8(2) . 2_577 ?
O18 Mn2 O33 89.2(2) 2_577 2_577 ?
O27 Mn2 O27 180.0 2_577 . ?
O27 Mn2 O33 92.4(2) 2_577 2_577 ?
O27 Mn2 O33 87.6(2) 2_577 . ?
O27 Mn2 O33 87.6(2) . 2_577 ?
O27 Mn2 O33 92.4(2) . . ?
O33 Mn2 O33 180.0 . 2_577 ?
O11 P1 Na2 74.70(18) . 2_566 ?
O12 P1 O11 107.0(2) . . ?
O12 P1 Na2 154.23(18) . 2_566 ?
O13 P1 O11 108.2(2) . . ?
O13 P1 O12 107.5(2) . . ?
O13 P1 Na2 95.91(18) . 2_566 ?
O18 P1 O11 111.4(3) . . ?
O18 P1 O12 113.8(2) . . ?
O18 P1 O13 108.7(3) . . ?
O18 P1 Na2 46.0(2) . 2_566 ?
O15 P2 O16 107.0(3) . . ?
O15 P2 Na2 122.4(2) . 2_556 ?
O16 P2 Na2 51.45(19) . 2_556 ?
O20 P2 O15 109.1(3) . . ?
O20 P2 O16 105.8(3) . . ?
O20 P2 Na2 127.4(2) . 2_556 ?
O27 P2 O15 113.7(3) 1_545 . ?
O27 P2 O16 105.0(3) 1_545 . ?
O27 P2 O20 115.3(3) 1_545 . ?
O27 P2 Na2 53.7(2) 1_545 2_556 ?
O24 P3 O32 111.5(3) . 2_567 ?
O24 P3 O35 108.4(3) . . ?
O32 P3 O35 105.7(3) 2_567 . ?
O34 P3 O24 111.7(3) . . ?
O34 P3 O32 110.0(3) . 2_567 ?
O34 P3 O35 109.4(3) . . ?
O29 P4 O37 107.5(4) 2_567 . ?
O31 P4 O29 111.2(3) . 2_567 ?
O31 P4 O37 108.4(3) . . ?
O1 P4 O29 111.8(3) . 2_567 ?
O1 P4 O31 111.3(4) . . ?
O1 P4 O37 106.4(4) . . ?
Mo1 O5 Mn1 133.6(2) . . ?
Mo5 O5 Mo1 82.13(16) . . ?
Mo5 O5 Mn1 132.8(2) . . ?
Mo2 O6 Mo3 111.95(18) . . ?
Mo3 O7 Mo6 81.37(16) . . ?
Mo3 O7 Mn1 134.6(2) . . ?
Mo6 O7 Mn1 134.1(2) . . ?
Mo2 O8 Mo4 81.97(16) . . ?
Mo2 O8 Mn1 134.6(2) . . ?
Mo4 O8 Mn1 134.1(2) . . ?
Mo2 O9 Mo4 83.85(17) . . ?
Mo5 O11 Mo4 100.50(17) . 2_567 ?
P1 O11 Mo4 126.8(2) . 2_567 ?
P1 O11 Mo5 125.3(2) . . ?
Mo3 O12 Mo2 101.64(16) 2_567 2_567 ?
P1 O12 Mo2 127.2(2) . 2_567 ?
P1 O12 Mo3 124.4(2) . 2_567 ?
Mo1 O13 Mo6 102.12(17) . 2_567 ?
P1 O13 Mo1 125.8(2) . . ?
P1 O13 Mo6 127.8(2) . 2_567 ?
Mo6 O14 Mo1 112.9(2) 2_567 . ?
P2 O15 Mo2 131.2(3) . . ?
P2 O16 Na2 99.5(2) . 2_556 ?
Mo3 O17 Mo6 84.09(17) . . ?
Mn2 O18 Na2 105.22(19) . 2_566 ?
P1 O18 Mn2 133.5(3) . . ?
P1 O18 Na2 109.9(2) . 2_566 ?
Mo5 O19 Mo4 113.5(2) 2_567 . ?
P2 O20 Mo3 132.3(3) . . ?
Mo1 O22 Na2 139.5(3) . 2_566 ?
Mo5 O22 Mo1 84.10(17) . . ?
Mo5 O22 Na2 117.3(2) . 2_566 ?
P3 O24 Mo4 136.3(3) . . ?
Mn2 O27 Na2 104.9(2) . 2_566 ?
P2 O27 Mn2 154.8(3) 1_565 . ?
P2 O27 Na2 99.0(2) 1_565 2_566 ?
P4 O29 Mo1 133.4(3) 2_567 . ?
P4 O31 Mo6 134.3(3) . . ?
P3 O32 Mo5 136.5(3) 2_567 . ?
P3 O35 Na2 119.9(3) . 1_556 ?
C56 C38 C46 117.2(8) . . ?
C49 C39 C51 121.7(7) . . ?
C56 C39 C49 117.1(8) . . ?
C56 C39 C51 121.3(7) . . ?
C51 C41 C48 121.5(8) . . ?
C49 C42 C46 117.4(7) . . ?
C47 C43 N2 120.9(8) . . ?
C48 C43 N2 120.4(8) . . ?
C48 C43 C47 118.5(8) . . ?
C38 C46 N1 119.2(7) . . ?
C38 C46 C42 122.9(7) . . ?
C42 C46 N1 117.8(7) . . ?
C43 C47 C55 119.4(8) . . ?
C43 C48 C41 120.6(8) . . ?
C42 C49 C39 122.3(8) . . ?
C41 C51 C39 121.1(8) . . ?
C55 C51 C39 122.0(7) . . ?
C55 C51 C41 116.8(8) . . ?
C51 C55 C47 123.1(8) . . ?
C38 C56 C39 123.1(8) . . ?
P2 Na2 P1 115.38(14) 2_556 2_566 ?
O16 Na2 P1 144.1(2) 2_556 2_566 ?
O16 Na2 P2 29.07(11) 2_556 2_556 ?
O16 Na2 O18 120.1(2) 2_556 2_566 ?
O16 Na2 O22 151.5(2) 2_556 2_566 ?
O16 Na2 O27 56.40(16) 2_556 2_566 ?
O18 Na2 P1 24.18(10) 2_566 2_566 ?
O18 Na2 P2 91.84(16) 2_566 2_556 ?
O22 Na2 P1 61.19(13) 2_566 2_566 ?
O22 Na2 P2 168.6(2) 2_566 2_556 ?
O22 Na2 O18 83.23(18) 2_566 2_566 ?
O27 Na2 P1 88.42(16) 2_566 2_566 ?
O27 Na2 P2 27.36(11) 2_566 2_556 ?
O27 Na2 O18 65.64(18) 2_566 2_566 ?
O27 Na2 O22 148.8(2) 2_566 2_566 ?
O35 Na2 P1 86.39(18) 1_554 2_566 ?
O35 Na2 P2 88.97(17) 1_554 2_556 ?
O35 Na2 O16 94.6(2) 1_554 2_556 ?
O35 Na2 O18 91.3(2) 1_554 2_566 ?
O35 Na2 O22 101.4(2) 1_554 2_566 ?
O35 Na2 O27 82.2(2) 1_554 2_566 ?
O35 Na2 O1W 153.4(3) 1_554 2_554 ?
O1W Na2 P1 114.8(3) 2_554 2_566 ?
O1W Na2 P2 95.4(2) 2_554 2_556 ?
O1W Na2 O16 77.7(3) 2_554 2_556 ?
O1W Na2 O18 114.7(3) 2_554 2_566 ?
O1W Na2 O22 77.6(3) 2_554 2_566 ?
O1W Na2 O27 112.7(3) 2_554 2_566 ?
C14 N3 C0AA 122.0(11) . . ?
C8 C2AA C0AA 118.8(11) . . ?
C0AA C3AA C13 118.1(10) . . ?
C1AA C3AA C0AA 118.9(12) . . ?
C1AA C3AA C13 123.0(11) . . ?
C8 C6 C7 120.6(10) . . ?
C13 C6 C7 123.5(10) . . ?
C13 C6 C8 115.9(10) . . ?
C15 C7 C6 121.6(11) . . ?
C16 C7 C6 121.4(11) . . ?
C16 C7 C15 116.9(12) . . ?
C2AA C8 C6 124.6(10) . . ?
N3 C0AA C3AA 118.6(10) . . ?
C2AA C0AA N3 121.2(11) . . ?
C2AA C0AA C3AA 120.2(11) . . ?
C6 C13 C3AA 122.4(10) . . ?
N3 C14 C19 121.1(12) . . ?
N3 C14 C1 117.6(11) . . ?
C19 C14 C1 121.3(12) . . ?
C18 C15 C7 124.2(12) . . ?
C7 C16 C17 120.1(11) . . ?
C4AA C18 C15 117.5(11) . . ?
C1AA C19 C14 120.2(13) . . ?
C19 C1AA C3AA 119.2(12) . . ?
C4 C3 C5AA 120.0 . . ?
C17 C4 C3 120.0 . . ?
C4 C17 C16 119.6(8) . . ?
C4AA C17 C16 120.4(8) . . ?
C4AA C17 C4 120.0 . . ?
C17 C4AA C18 120.6(8) . . ?
C17 C4AA N4 120.0 . . ?
N4 C4AA C18 119.4(8) . . ?
C4AA N4 O9W 125.4(6) . . ?
C5AA N4 O9W 114.5(6) . . ?
C5AA N4 C4AA 120.0 . . ?
C3 C5AA C2 123.3(10) . . ?
N4 C5AA C3 120.0 . . ?
N4 C5AA C2 116.7(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2076444'
loop_
_audit_author_name
_audit_author_address
'Bi Haoxue'
;Hebei Normal University
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Co2 Mo12 Na2 O66 P8, 2(C12 H13 N2), 2(C20 H18 N2), 4(O)'
_chemical_formula_sum            'C64 H62 Co2 Mo12 N8 Na2 O70 P8'
_chemical_formula_weight         3626.09
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8560(10)
_cell_length_b                   14.0079(12)
_cell_length_c                   16.8886(14)
_cell_angle_alpha                105.9222(13)
_cell_angle_beta                 99.3799(14)
_cell_angle_gamma                92.0586(15)
_cell_volume                     2651.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4147
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0476 before and 0.0324 after correction.
The Ratio of minimum to maximum transmission is 0.9108.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1762
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13390
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.275
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7221
_reflns_number_total             9277
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.246
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         9277
_refine_ls_number_restraints     750
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      0.992
_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)+(0.0713P)²+15.6470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C57 \\sim
C58 \\sim C61 \\sim C62 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C69 \\sim
C70 \\sim C75 \\sim C8 \\sim C3 \\sim C4 \\sim C2 \\sim C1 \\sim C5: within
3.8A with sigma of 0.04 and sigma for terminal atoms of 0.02
Uanis(C67) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C5) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Rotating group:
 N2(H2A,H2B)
3.b :
 N4(C4,C8,C1,C2,C3)
3.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C45(H45), C46(H46), C48(H48), C50(H50), C51(H51),
 C54(H54), C55(H55), N3(H3), C57(H57), C61(H61), C62(H62), C64(H64), C66(H66),
 C67(H67), C70(H70), N4(H4), C1(H1), C2(H2)
3.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C75(H75A,H75B,H75C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.62301(6) 0.35220(5) 0.14966(4) 0.01945(16) Uani 1 1 d . . . . .
Mo2 Mo 0.28238(6) 0.69100(5) 0.04263(4) 0.01963(16) Uani 1 1 d . . . . .
Mo3 Mo 0.42338(6) 0.70268(5) 0.17894(4) 0.02195(17) Uani 1 1 d . . . . .
Mo4 Mo 0.40694(6) 0.36848(5) 0.15355(4) 0.02119(17) Uani 1 1 d . . . . .
Mo5 Mo 0.71472(6) 0.68727(5) 0.17257(4) 0.02264(17) Uani 1 1 d . . . . .
Mo6 Mo 0.78640(6) 0.65178(5) 0.03123(4) 0.02214(17) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 0.000000 0.0185(3) Uani 1 2 d S T P . .
Co2 Co 0.500000 1.000000 0.000000 0.0242(3) Uani 1 2 d S T P . .
P1 P 0.24052(17) 0.84243(15) -0.07485(13) 0.0223(4) Uani 1 1 d . . . . .
P2 P 0.54798(16) 0.78364(14) 0.03531(12) 0.0182(4) Uani 1 1 d . . . . .
P3 P 0.83536(18) 0.78050(16) -0.10184(14) 0.0275(5) Uani 1 1 d . . . . .
P4 P 0.6167(2) 0.87992(17) 0.30077(14) 0.0340(5) Uani 1 1 d . . . . .
O5 O 0.3968(4) 0.5998(4) 0.0689(3) 0.0197(11) Uani 1 1 d . . . . .
O6 O 0.6640(4) 0.5810(4) 0.0658(3) 0.0214(11) Uani 1 1 d . . . . .
O7 O 0.5156(4) 0.4378(4) 0.1057(3) 0.0198(11) Uani 1 1 d . . . . .
O8 O 0.2613(4) 0.5986(4) -0.0835(3) 0.0219(11) Uani 1 1 d . . . . .
O9 O 0.5712(5) 0.6341(4) 0.2111(3) 0.0246(12) Uani 1 1 d . . . . .
O10 O 0.6337(4) 0.7275(4) -0.0169(3) 0.0211(11) Uani 1 1 d . . . . .
O11 O 0.5741(4) 0.2576(4) 0.0134(3) 0.0173(11) Uani 1 1 d . . . . .
O12 O 0.3391(5) 0.8011(4) 0.1394(3) 0.0263(12) Uani 1 1 d . . . . .
Na1 Na 0.7885(4) 0.9367(3) 0.0826(3) 0.0590(12) Uani 1 1 d . . . . .
O14 O 0.5057(5) 0.2647(4) 0.1680(3) 0.0251(12) Uani 1 1 d . . . . .
O15 O 0.5638(4) 0.7562(4) 0.1193(3) 0.0201(11) Uani 1 1 d . . . . .
O16 O 0.2061(5) 0.7947(4) -0.0094(3) 0.0256(12) Uani 1 1 d . . . . .
O17 O 0.8992(5) 0.5867(4) 0.0489(4) 0.0321(13) Uani 1 1 d . . . . .
O18 O 0.2781(5) 0.4342(4) 0.0910(3) 0.0244(12) Uani 1 1 d . . . . .
O19 O 0.8024(5) 0.7701(4) 0.1250(4) 0.0288(13) Uani 1 1 d . . . . .
O20 O 0.6717(5) 1.0710(4) 0.0419(4) 0.0319(14) Uani 1 1 d . . . . .
O21 O 0.7116(5) 0.8158(4) 0.2688(4) 0.0348(14) Uani 1 1 d . . . . .
O22 O 0.8126(5) 0.6360(5) 0.2264(4) 0.0372(15) Uani 1 1 d . . . . .
O23 O 0.6813(5) 0.4254(4) 0.2453(3) 0.0314(13) Uani 1 1 d . . . . .
O24 O 0.1613(5) 0.6425(4) 0.0608(4) 0.0303(13) Uani 1 1 d . . . . .
O25 O 0.5697(5) 0.8945(4) 0.0545(3) 0.0262(12) Uani 1 1 d . . . . .
O26 O 0.1277(5) 0.8862(4) -0.1108(4) 0.0301(13) Uani 1 1 d . . . . .
O27 O 0.2753(5) 0.2727(4) 0.1597(4) 0.0306(13) Uani 1 1 d . . . . .
O28 O 0.3385(5) 0.6567(5) 0.2321(3) 0.0340(14) Uani 1 1 d . . . . .
O29 O 0.5005(5) 0.8180(4) 0.2775(4) 0.0353(14) Uani 1 1 d . . . . .
O30 O 0.4170(5) 0.4464(4) 0.2492(3) 0.0331(14) Uani 1 1 d . . . . .
O31 O 0.9339(5) 0.7756(5) -0.1487(4) 0.0388(15) Uani 1 1 d . . . . .
O32 O 0.7299(5) 0.2392(4) 0.1489(3) 0.0261(12) Uani 1 1 d . . . . .
O33 O 0.8674(5) 0.7382(5) -0.0274(4) 0.0368(15) Uani 1 1 d . . . . .
O34 O 0.6059(6) 0.9639(5) 0.2516(4) 0.0448(16) Uani 1 1 d . . . . .
O35 O 0.4491(6) 1.0687(5) 0.1151(4) 0.0406(16) Uani 1 1 d . . . . .
O36 O 0.6439(6) 0.9330(5) 0.3923(4) 0.0496(18) Uani 1 1 d . . . . .
O37 O 0.8125(6) 0.8928(5) -0.0621(4) 0.0441(16) Uani 1 1 d . . . . .
N2 N 0.2484(9) 0.8442(6) 0.7020(5) 0.056(2) Uani 1 1 d . . . . .
H2A H 0.310836 0.877596 0.702179 0.067 Uiso 1 1 d GR . . . .
H2B H 0.199695 0.884688 0.720889 0.067 Uiso 1 1 d GR . . . .
N1 N -0.0185(6) 0.4138(6) 0.1203(5) 0.042(2) Uani 1 1 d . . . . .
H1A H 0.009976 0.440058 0.084612 0.051 Uiso 1 1 calc GR . . . .
H1B H -0.094726 0.406675 0.107057 0.051 Uiso 1 1 calc GR . . . .
H1C H 0.008005 0.354565 0.117562 0.051 Uiso 1 1 calc GR . . . .
C41 C 0.1723(10) 0.7657(7) 0.4716(6) 0.048(2) Uani 1 1 d . U . . .
H41 H 0.182883 0.789732 0.426951 0.058 Uiso 1 1 calc R . . . .
C42 C 0.0966(9) 0.5600(9) 0.2228(6) 0.053(3) Uani 1 1 d . U . . .
H42 H 0.131421 0.571676 0.180417 0.064 Uiso 1 1 calc R . . . .
C43 C 0.1134(8) 0.6723(7) 0.4544(6) 0.037(2) Uani 1 1 d . U . . .
C44 C 0.0758(8) 0.6061(7) 0.3674(6) 0.036(2) Uani 1 1 d . U . . .
C45 C 0.1245(9) 0.6222(8) 0.3027(6) 0.053(3) Uani 1 1 d . U . . .
H45 H 0.177723 0.676674 0.313629 0.064 Uiso 1 1 calc R . . . .
C46 C -0.0373(9) 0.4612(8) 0.2675(7) 0.050(3) Uani 1 1 d . U . . .
H46 H -0.091961 0.407616 0.255808 0.060 Uiso 1 1 calc R . . . .
C47 C 0.0166(8) 0.4801(7) 0.2058(6) 0.035(2) Uani 1 1 d . U . . .
C48 C 0.1017(9) 0.6405(8) 0.5237(6) 0.050(3) Uani 1 1 d . U . . .
H48 H 0.063780 0.578267 0.515155 0.060 Uiso 1 1 calc R . . . .
C49 C 0.4805(10) 0.2153(11) 0.4886(7) 0.061(3) Uani 1 1 d . U . . .
C50 C -0.0056(9) 0.5260(8) 0.3476(6) 0.045(2) Uani 1 1 d . U . . .
H50 H -0.040997 0.515039 0.389926 0.054 Uiso 1 1 calc R . . . .
C51 C 0.1433(10) 0.6964(8) 0.6042(6) 0.052(3) Uani 1 1 d . U . . .
H51 H 0.132110 0.672228 0.648645 0.063 Uiso 1 1 calc R . . . .
C52 C 0.2020(9) 0.7887(7) 0.6197(6) 0.043(2) Uani 1 1 d . U . . .
C53 C 0.4964(11) 0.2414(11) 0.4163(7) 0.065(3) Uani 1 1 d . U . . .
C54 C 0.4006(13) 0.0885(12) 0.3314(8) 0.082(4) Uani 1 1 d . U . . .
H54 H 0.374439 0.045267 0.278320 0.098 Uiso 1 1 calc R . . . .
C55 C 0.5826(12) 0.3670(12) 0.5765(8) 0.075(4) Uani 1 1 d . U . . .
H55 H 0.612598 0.407214 0.630107 0.090 Uiso 1 1 calc R . . . .
N3 N 0.4212(8) 0.1245(9) 0.4783(6) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.409462 0.108661 0.522190 0.077 Uiso 1 1 calc R . . . .
C57 C 0.2156(11) 0.8244(8) 0.5520(7) 0.054(3) Uani 1 1 d . U . . .
H57 H 0.253234 0.886843 0.560881 0.065 Uiso 1 1 calc R . . . .
C58 C 0.6024(11) 0.3989(10) 0.5074(7) 0.064(3) Uani 1 1 d . U . . .
C61 C 0.5597(10) 0.3361(10) 0.4292(7) 0.064(3) Uani 1 1 d . U . . .
H61 H 0.572133 0.355403 0.382654 0.076 Uiso 1 1 calc R . . . .
C62 C 0.7156(12) 0.5533(11) 0.5989(9) 0.078(4) Uani 1 1 d . U . . .
H62 H 0.705147 0.530073 0.643945 0.093 Uiso 1 1 calc R . . . .
C64 C 0.6830(12) 0.5276(10) 0.4523(9) 0.080(4) Uani 1 1 d . U . . .
H64 H 0.653954 0.490895 0.397366 0.095 Uiso 1 1 calc R . . . .
C65 C 0.3819(11) 0.0608(11) 0.4038(7) 0.067(3) Uani 1 1 d . U . . .
C66 C 0.5220(12) 0.2809(12) 0.5678(7) 0.073(3) Uani 1 1 d . U . . .
H66 H 0.507521 0.264501 0.615136 0.088 Uiso 1 1 calc R . . . .
C67 C 0.7765(13) 0.6429(12) 0.6158(10) 0.086(4) Uani 1 1 d . U . . .
H67 H 0.808514 0.679541 0.670236 0.104 Uiso 1 1 calc R . . . .
C69 C 0.6674(11) 0.4933(10) 0.5181(8) 0.064(3) Uani 1 1 d . U . . .
C70 C 0.4563(12) 0.1775(12) 0.3400(8) 0.078(4) Uani 1 1 d . U . . .
H70 H 0.467278 0.195204 0.292376 0.094 Uiso 1 1 calc R . . . .
C75 C 0.3250(12) -0.0368(11) 0.4000(8) 0.079(3) Uani 1 1 d . U . . .
H75A H 0.250671 -0.046567 0.364931 0.118 Uiso 1 1 calc GR . . . .
H75B H 0.316597 -0.037950 0.455289 0.118 Uiso 1 1 calc GR . . . .
H75C H 0.370782 -0.089074 0.377158 0.118 Uiso 1 1 calc GR . . . .
O1W O 0.8690(8) 0.9807(6) 0.2304(6) 0.077(3) Uani 1 1 d . . . . .
O2W O 0.9141(13) 0.8766(13) -0.2782(10) 0.163(6) Uani 1 1 d . U . . .
O3W O 0.7879(16) 1.0228(11) -0.1451(9) 0.168(6) Uani 1 1 d . U . . .
C5 C 0.9291(16) 0.9124(13) 0.5459(13) 0.127(5) Uani 1 1 d . U . . .
H5A H 1.000177 0.914027 0.525839 0.191 Uiso 1 1 calc GR . . . .
H5B H 0.944444 0.926645 0.605753 0.191 Uiso 1 1 calc GR . . . .
H5C H 0.882780 0.961455 0.530331 0.191 Uiso 1 1 calc GR . . . .
N4 N 0.8455(8) 0.7653(8) 0.5687(6) 0.106(4) Uani 1 1 d . U . . .
H4 H 0.871950 0.798683 0.619731 0.128 Uiso 1 1 calc R . . . .
C4 C 0.7874(9) 0.6745(8) 0.5516(7) 0.085(4) Uani 1 1 d G U . . .
C8 C 0.7456(9) 0.6218(7) 0.4710(8) 0.083(4) Uani 1 1 d G U . . .
C1 C 0.7618(10) 0.6599(9) 0.4075(7) 0.113(5) Uani 1 1 d G U . . .
H1 H 0.733170 0.623836 0.352345 0.136 Uiso 1 1 calc R . . . .
C2 C 0.8198(10) 0.7507(9) 0.4246(7) 0.125(5) Uani 1 1 d G U . . .
H2 H 0.830922 0.776823 0.381134 0.151 Uiso 1 1 calc R . . . .
C3 C 0.8617(9) 0.8034(8) 0.5052(8) 0.091(4) Uani 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mo4 2.5898(9) . ?
Mo1 O7 1.975(5) . ?
Mo1 O8 2.111(5) 2_665 ?
Mo1 O11 2.286(5) . ?
Mo1 O14 1.939(5) . ?
Mo1 O23 1.677(5) . ?
Mo1 O32 2.062(5) . ?
Mo2 Mo3 2.5769(10) . ?
Mo2 O5 1.977(5) . ?
Mo2 O8 2.137(5) . ?
Mo2 O11 2.262(5) 2_665 ?
Mo2 O12 1.920(5) . ?
Mo2 O16 2.059(5) . ?
Mo2 O24 1.674(5) . ?
Mo3 O5 1.984(5) . ?
Mo3 O9 2.094(5) . ?
Mo3 O12 1.932(5) . ?
Mo3 O15 2.285(5) . ?
Mo3 O28 1.673(6) . ?
Mo3 O29 2.035(6) . ?
Mo4 O7 1.984(5) . ?
Mo4 O10 2.293(5) 2_665 ?
Mo4 O14 1.941(5) . ?
Mo4 O18 2.099(5) . ?
Mo4 O27 2.056(5) . ?
Mo4 O30 1.665(5) . ?
Mo5 Mo6 2.5899(10) . ?
Mo5 O6 1.984(5) . ?
Mo5 O9 2.099(5) . ?
Mo5 O15 2.241(5) . ?
Mo5 O19 1.942(5) . ?
Mo5 O21 2.074(6) . ?
Mo5 O22 1.663(6) . ?
Mo6 O6 1.980(5) . ?
Mo6 O10 2.279(5) . ?
Mo6 O17 1.678(6) . ?
Mo6 O18 2.086(5) 2_665 ?
Mo6 O19 1.931(6) . ?
Mo6 O33 2.062(6) . ?
Co1 O5 2.121(5) 2_665 ?
Co1 O5 2.121(5) . ?
Co1 O6 2.179(5) 2_665 ?
Co1 O6 2.179(5) . ?
Co1 O7 2.177(5) 2_665 ?
Co1 O7 2.177(5) . ?
Co2 O20 2.153(6) . ?
Co2 O20 2.152(6) 2_675 ?
Co2 O25 2.074(5) . ?
Co2 O25 2.074(5) 2_675 ?
Co2 O35 2.113(6) . ?
Co2 O35 2.113(6) 2_675 ?
P1 Na1 3.162(5) 2_675 ?
P1 O16 1.538(5) . ?
P1 O20 1.488(6) 2_675 ?
P1 O26 1.592(5) . ?
P1 O32 1.543(6) 2_665 ?
P2 O10 1.548(5) . ?
P2 O11 1.548(5) 2_665 ?
P2 Na1 3.353(5) . ?
P2 O15 1.553(5) . ?
P2 O25 1.500(5) . ?
P3 Na1 3.423(5) . ?
P3 O27 1.531(6) 2_665 ?
P3 O31 1.508(6) . ?
P3 O33 1.532(6) . ?
P3 O37 1.584(6) . ?
P4 O21 1.540(6) . ?
P4 O29 1.534(7) . ?
P4 O34 1.613(7) . ?
P4 O36 1.495(6) . ?
Na1 O19 2.625(7) . ?
Na1 O20 2.554(7) . ?
Na1 O25 2.576(7) . ?
Na1 O26 2.527(7) 2_675 ?
Na1 O37 2.419(8) . ?
Na1 O1W 2.419(10) . ?
N2 C52 1.403(12) . ?
N1 C47 1.470(11) . ?
C41 C43 1.395(13) . ?
C41 C57 1.383(14) . ?
C42 C45 1.370(14) . ?
C42 C47 1.376(13) . ?
C43 C44 1.492(13) . ?
C43 C48 1.386(13) . ?
C44 C45 1.383(13) . ?
C44 C50 1.383(13) . ?
C46 C47 1.385(13) . ?
C46 C50 1.390(14) . ?
C48 C51 1.368(14) . ?
C49 C53 1.406(16) . ?
C49 N3 1.385(16) . ?
C49 C66 1.397(17) . ?
C51 C52 1.384(14) . ?
C52 C57 1.397(14) . ?
C53 C61 1.445(18) . ?
C53 C70 1.351(17) . ?
C54 C65 1.428(18) . ?
C54 C70 1.350(19) . ?
C55 C58 1.408(18) . ?
C55 C66 1.342(19) . ?
N3 C65 1.326(15) . ?
C58 C61 1.372(16) . ?
C58 C69 1.458(19) . ?
C62 C67 1.36(2) . ?
C62 C69 1.406(18) . ?
C64 C69 1.363(18) . ?
C64 C8 1.419(17) . ?
C65 C75 1.483(19) . ?
C67 C4 1.301(17) . ?
C5 C3 1.61(2) . ?
N4 C4 1.359(6) . ?
N4 C3 1.359(6) . ?
C4 C8 1.359(6) . ?
C8 C1 1.359(6) . ?
C1 C2 1.359(6) . ?
C2 C3 1.359(6) . ?

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
O7 Mo1 Mo4 49.29(14) . . ?
O7 Mo1 O8 85.5(2) . 2_665 ?
O7 Mo1 O11 80.31(19) . . ?
O7 Mo1 O32 158.8(2) . . ?
O8 Mo1 Mo4 134.04(14) 2_665 . ?
O8 Mo1 O11 73.39(18) 2_665 . ?
O11 Mo1 Mo4 88.77(12) . . ?
O14 Mo1 Mo4 48.17(16) . . ?
O14 Mo1 O7 95.7(2) . . ?
O14 Mo1 O8 156.7(2) . 2_665 ?
O14 Mo1 O11 83.9(2) . . ?
O14 Mo1 O32 86.9(2) . . ?
O23 Mo1 Mo4 100.5(2) . . ?
O23 Mo1 O7 102.8(3) . . ?
O23 Mo1 O8 97.2(2) . 2_665 ?
O23 Mo1 O11 169.9(2) . . ?
O23 Mo1 O14 105.2(3) . . ?
O23 Mo1 O32 96.7(3) . . ?
O32 Mo1 Mo4 134.67(15) . . ?
O32 Mo1 O8 84.0(2) . 2_665 ?
O32 Mo1 O11 79.10(19) . . ?
O5 Mo2 Mo3 49.54(14) . . ?
O5 Mo2 O8 85.6(2) . . ?
O5 Mo2 O11 81.26(19) . 2_665 ?
O5 Mo2 O16 159.4(2) . . ?
O8 Mo2 Mo3 134.61(14) . . ?
O8 Mo2 O11 73.38(18) . 2_665 ?
O11 Mo2 Mo3 90.62(13) 2_665 . ?
O12 Mo2 Mo3 48.22(16) . . ?
O12 Mo2 O5 96.1(2) . . ?
O12 Mo2 O8 158.5(2) . . ?
O12 Mo2 O11 85.7(2) . 2_665 ?
O12 Mo2 O16 86.1(2) . . ?
O16 Mo2 Mo3 133.91(16) . . ?
O16 Mo2 O8 85.1(2) . . ?
O16 Mo2 O11 78.49(19) . 2_665 ?
O24 Mo2 Mo3 101.8(2) . . ?
O24 Mo2 O5 103.1(2) . . ?
O24 Mo2 O8 94.2(2) . . ?
O24 Mo2 O11 166.7(2) . 2_665 ?
O24 Mo2 O12 106.1(3) . . ?
O24 Mo2 O16 95.9(2) . . ?
O5 Mo3 Mo2 49.29(15) . . ?
O5 Mo3 O9 87.4(2) . . ?
O5 Mo3 O15 79.81(19) . . ?
O5 Mo3 O29 160.2(2) . . ?
O9 Mo3 Mo2 135.45(14) . . ?
O9 Mo3 O15 72.66(19) . . ?
O12 Mo3 Mo2 47.80(16) . . ?
O12 Mo3 O5 95.4(2) . . ?
O12 Mo3 O9 154.8(2) . . ?
O12 Mo3 O15 83.2(2) . . ?
O12 Mo3 O29 86.3(2) . . ?
O15 Mo3 Mo2 87.58(13) . . ?
O28 Mo3 Mo2 101.0(2) . . ?
O28 Mo3 O5 102.5(2) . . ?
O28 Mo3 O9 98.0(3) . . ?
O28 Mo3 O12 105.8(3) . . ?
O28 Mo3 O15 170.4(2) . . ?
O28 Mo3 O29 95.9(3) . . ?
O29 Mo3 Mo2 133.81(18) . . ?
O29 Mo3 O9 82.9(2) . . ?
O29 Mo3 O15 80.9(2) . . ?
O7 Mo4 Mo1 48.99(14) . . ?
O7 Mo4 O10 80.45(19) . 2_665 ?
O7 Mo4 O18 85.9(2) . . ?
O7 Mo4 O27 160.0(2) . . ?
O10 Mo4 Mo1 88.71(13) 2_665 . ?
O14 Mo4 Mo1 48.09(15) . . ?
O14 Mo4 O7 95.3(2) . . ?
O14 Mo4 O10 83.7(2) . 2_665 ?
O14 Mo4 O18 156.1(2) . . ?
O14 Mo4 O27 85.7(2) . . ?
O18 Mo4 Mo1 133.97(14) . . ?
O18 Mo4 O10 72.92(19) . 2_665 ?
O27 Mo4 Mo1 133.52(16) . . ?
O27 Mo4 O10 79.9(2) . 2_665 ?
O27 Mo4 O18 85.2(2) . . ?
O30 Mo4 Mo1 99.3(2) . . ?
O30 Mo4 O7 101.5(3) . . ?
O30 Mo4 O10 170.8(2) . 2_665 ?
O30 Mo4 O14 105.0(3) . . ?
O30 Mo4 O18 98.2(3) . . ?
O30 Mo4 O27 97.5(3) . . ?
O6 Mo5 Mo6 49.14(14) . . ?
O6 Mo5 O9 85.7(2) . . ?
O6 Mo5 O15 81.1(2) . . ?
O6 Mo5 O21 159.2(2) . . ?
O9 Mo5 Mo6 134.14(14) . . ?
O9 Mo5 O15 73.49(19) . . ?
O15 Mo5 Mo6 89.75(13) . . ?
O19 Mo5 Mo6 47.86(17) . . ?
O19 Mo5 O6 95.2(2) . . ?
O19 Mo5 O9 157.3(2) . . ?
O19 Mo5 O15 84.2(2) . . ?
O19 Mo5 O21 86.0(2) . . ?
O21 Mo5 Mo6 133.54(18) . . ?
O21 Mo5 O9 85.3(2) . . ?
O21 Mo5 O15 78.3(2) . . ?
O22 Mo5 Mo6 100.8(2) . . ?
O22 Mo5 O6 103.6(3) . . ?
O22 Mo5 O9 96.9(3) . . ?
O22 Mo5 O15 169.1(3) . . ?
O22 Mo5 O19 104.9(3) . . ?
O22 Mo5 O21 96.1(3) . . ?
O6 Mo6 Mo5 49.27(15) . . ?
O6 Mo6 O10 81.3(2) . . ?
O6 Mo6 O18 86.9(2) . 2_665 ?
O6 Mo6 O33 161.1(2) . . ?
O10 Mo6 Mo5 88.07(13) . . ?
O17 Mo6 Mo5 101.3(2) . . ?
O17 Mo6 O6 102.0(2) . . ?
O17 Mo6 O10 170.0(2) . . ?
O17 Mo6 O18 97.2(3) . 2_665 ?
O17 Mo6 O19 107.1(3) . . ?
O17 Mo6 O33 95.3(3) . . ?
O18 Mo6 Mo5 134.94(15) 2_665 . ?
O18 Mo6 O10 73.42(19) 2_665 . ?
O19 Mo6 Mo5 48.20(16) . . ?
O19 Mo6 O6 95.7(2) . . ?
O19 Mo6 O10 81.8(2) . . ?
O19 Mo6 O18 154.4(2) . 2_665 ?
O19 Mo6 O33 86.2(2) . . ?
O33 Mo6 Mo5 134.25(19) . . ?
O33 Mo6 O10 80.4(2) . . ?
O33 Mo6 O18 83.6(2) . 2_665 ?
O5 Co1 O5 180.0 2_665 . ?
O5 Co1 O6 84.03(19) . 2_665 ?
O5 Co1 O6 84.03(19) 2_665 . ?
O5 Co1 O6 95.97(19) . . ?
O5 Co1 O6 95.97(19) 2_665 2_665 ?
O5 Co1 O7 96.19(19) 2_665 . ?
O5 Co1 O7 83.81(19) . . ?
O5 Co1 O7 83.80(19) 2_665 2_665 ?
O5 Co1 O7 96.20(19) . 2_665 ?
O6 Co1 O6 180.0 . 2_665 ?
O7 Co1 O6 83.70(19) . . ?
O7 Co1 O6 96.30(19) . 2_665 ?
O7 Co1 O6 96.30(19) 2_665 . ?
O7 Co1 O6 83.70(19) 2_665 2_665 ?
O7 Co1 O7 180.0 2_665 . ?
O20 Co2 O20 180.0 2_675 . ?
O25 Co2 O20 97.4(2) . 2_675 ?
O25 Co2 O20 97.4(2) 2_675 . ?
O25 Co2 O20 82.6(2) 2_675 2_675 ?
O25 Co2 O20 82.6(2) . . ?
O25 Co2 O25 180.0 . 2_675 ?
O25 Co2 O35 87.6(2) . . ?
O25 Co2 O35 92.4(2) . 2_675 ?
O25 Co2 O35 92.4(2) 2_675 . ?
O25 Co2 O35 87.6(2) 2_675 2_675 ?
O35 Co2 O20 87.0(2) . 2_675 ?
O35 Co2 O20 87.0(2) 2_675 . ?
O35 Co2 O20 93.0(2) . . ?
O35 Co2 O20 93.0(2) 2_675 2_675 ?
O35 Co2 O35 180.00(19) . 2_675 ?
O16 P1 Na1 127.3(2) . 2_675 ?
O16 P1 O26 105.5(3) . . ?
O16 P1 O32 109.7(3) . 2_665 ?
O20 P1 Na1 52.8(2) 2_675 2_675 ?
O20 P1 O16 115.7(3) 2_675 . ?
O20 P1 O26 105.1(3) 2_675 . ?
O20 P1 O32 113.6(3) 2_675 2_665 ?
O26 P1 Na1 52.4(2) . 2_675 ?
O32 P1 Na1 122.0(2) 2_665 2_675 ?
O32 P1 O26 106.3(3) 2_665 . ?
O10 P2 O11 107.0(3) . 2_665 ?
O10 P2 Na1 73.5(2) . . ?
O10 P2 O15 107.7(3) . . ?
O11 P2 Na1 154.1(2) 2_665 . ?
O11 P2 O15 107.8(3) 2_665 . ?
O15 P2 Na1 96.2(2) . . ?
O25 P2 O10 111.9(3) . . ?
O25 P2 O11 113.8(3) . 2_665 ?
O25 P2 Na1 47.0(2) . . ?
O25 P2 O15 108.4(3) . . ?
O27 P3 Na1 113.1(2) 2_665 . ?
O27 P3 O33 111.9(3) 2_665 . ?
O27 P3 O37 107.9(4) 2_665 . ?
O31 P3 Na1 132.5(3) . . ?
O31 P3 O27 111.5(3) . 2_665 ?
O31 P3 O33 109.7(4) . . ?
O31 P3 O37 110.4(4) . . ?
O33 P3 Na1 67.1(3) . . ?
O33 P3 O37 105.3(4) . . ?
O37 P3 Na1 39.5(3) . . ?
O21 P4 O34 106.2(4) . . ?
O29 P4 O21 110.9(3) . . ?
O29 P4 O34 107.1(4) . . ?
O36 P4 O21 113.6(4) . . ?
O36 P4 O29 111.3(4) . . ?
O36 P4 O34 107.3(4) . . ?
Mo2 O5 Mo3 81.17(19) . . ?
Mo2 O5 Co1 135.4(3) . . ?
Mo3 O5 Co1 135.0(3) . . ?
Mo5 O6 Co1 134.7(3) . . ?
Mo6 O6 Mo5 81.6(2) . . ?
Mo6 O6 Co1 133.5(3) . . ?
Mo1 O7 Mo4 81.72(19) . . ?
Mo1 O7 Co1 134.7(2) . . ?
Mo4 O7 Co1 134.7(3) . . ?
Mo1 O8 Mo2 111.5(2) 2_665 . ?
Mo3 O9 Mo5 112.5(2) . . ?
Mo6 O10 Mo4 99.69(19) . 2_665 ?
P2 O10 Mo4 126.8(3) . 2_665 ?
P2 O10 Mo6 126.4(3) . . ?
Mo2 O11 Mo1 101.07(18) 2_665 . ?
P2 O11 Mo1 127.0(3) 2_665 . ?
P2 O11 Mo2 125.0(3) 2_665 2_665 ?
Mo2 O12 Mo3 84.0(2) . . ?
P1 Na1 P2 116.69(16) 2_675 . ?
P1 Na1 P3 113.05(14) 2_675 . ?
P2 Na1 P3 81.34(11) . . ?
O19 Na1 P1 166.4(2) . 2_675 ?
O19 Na1 P2 63.00(15) . . ?
O19 Na1 P3 80.50(17) . . ?
O20 Na1 P1 27.65(14) . 2_675 ?
O20 Na1 P2 89.61(19) . . ?
O20 Na1 P3 105.5(2) . . ?
O20 Na1 O19 151.1(3) . . ?
O20 Na1 O25 65.9(2) . . ?
O25 Na1 P1 92.06(18) . 2_675 ?
O25 Na1 P2 25.23(13) . . ?
O25 Na1 P3 96.03(18) . . ?
O25 Na1 O19 85.6(2) . . ?
O26 Na1 P1 29.93(13) 2_675 2_675 ?
O26 Na1 P2 146.0(2) 2_675 . ?
O26 Na1 P3 113.6(2) 2_675 . ?
O26 Na1 O19 146.4(3) 2_675 . ?
O26 Na1 O20 57.55(19) 2_675 . ?
O26 Na1 O25 120.8(2) 2_675 . ?
O37 Na1 P1 88.5(2) . 2_675 ?
O37 Na1 P2 91.8(2) . . ?
O37 Na1 P3 24.58(16) . . ?
O37 Na1 O19 105.1(2) . . ?
O37 Na1 O20 83.4(2) . . ?
O37 Na1 O25 96.9(3) . . ?
O37 Na1 O26 92.7(2) . 2_675 ?
O37 Na1 O1W 150.5(4) . . ?
O1W Na1 P1 95.9(2) . 2_675 ?
O1W Na1 P2 111.8(3) . . ?
O1W Na1 P3 139.0(3) . . ?
O1W Na1 O19 72.8(3) . . ?
O1W Na1 O20 113.0(3) . . ?
O1W Na1 O25 112.0(3) . . ?
O1W Na1 O26 77.7(3) . 2_675 ?
Mo1 O14 Mo4 83.7(2) . . ?
Mo5 O15 Mo3 100.75(19) . . ?
P2 O15 Mo3 127.1(3) . . ?
P2 O15 Mo5 126.0(3) . . ?
P1 O16 Mo2 130.8(3) . . ?
Mo6 O18 Mo4 113.2(2) 2_665 . ?
Mo5 O19 Na1 139.4(3) . . ?
Mo6 O19 Mo5 83.9(2) . . ?
Mo6 O19 Na1 114.1(3) . . ?
Co2 O20 Na1 103.8(2) . . ?
P1 O20 Co2 155.0(4) 2_675 . ?
P1 O20 Na1 99.6(3) 2_675 . ?
P4 O21 Mo5 134.7(4) . . ?
Co2 O25 Na1 105.4(2) . . ?
P2 O25 Co2 133.9(3) . . ?
P2 O25 Na1 107.7(3) . . ?
P1 O26 Na1 97.7(3) . 2_675 ?
P3 O27 Mo4 136.3(3) 2_665 . ?
P4 O29 Mo3 134.9(3) . . ?
P1 O32 Mo1 130.2(3) 2_665 . ?
P3 O33 Mo6 136.9(4) . . ?
P3 O37 Na1 116.0(4) . . ?
C57 C41 C43 123.0(9) . . ?
C45 C42 C47 119.4(9) . . ?
C41 C43 C44 122.4(8) . . ?
C48 C43 C41 115.5(9) . . ?
C48 C43 C44 121.7(8) . . ?
C45 C44 C43 120.2(8) . . ?
C45 C44 C50 117.0(9) . . ?
C50 C44 C43 122.9(8) . . ?
C42 C45 C44 121.8(9) . . ?
C47 C46 C50 116.8(9) . . ?
C42 C47 N1 121.0(8) . . ?
C42 C47 C46 121.6(9) . . ?
C46 C47 N1 117.4(8) . . ?
C51 C48 C43 123.1(10) . . ?
N3 C49 C53 117.9(11) . . ?
N3 C49 C66 121.9(12) . . ?
C66 C49 C53 120.2(14) . . ?
C44 C50 C46 123.3(9) . . ?
C48 C51 C52 120.3(9) . . ?
C51 C52 N2 120.2(9) . . ?
C51 C52 C57 118.8(9) . . ?
C57 C52 N2 120.9(9) . . ?
C49 C53 C61 116.5(11) . . ?
C70 C53 C49 119.8(14) . . ?
C70 C53 C61 123.7(12) . . ?
C70 C54 C65 120.0(13) . . ?
C66 C55 C58 122.4(13) . . ?
C65 N3 C49 123.0(11) . . ?
C41 C57 C52 119.1(10) . . ?
C55 C58 C69 121.6(12) . . ?
C61 C58 C55 117.1(14) . . ?
C61 C58 C69 121.3(12) . . ?
C58 C61 C53 122.8(12) . . ?
C67 C62 C69 124.7(15) . . ?
C69 C64 C8 117.2(13) . . ?
C54 C65 C75 123.4(12) . . ?
N3 C65 C54 118.0(14) . . ?
N3 C65 C75 118.6(12) . . ?
C55 C66 C49 121.0(13) . . ?
C4 C67 C62 116.2(15) . . ?
C62 C69 C58 120.0(13) . . ?
C64 C69 C58 122.5(13) . . ?
C64 C69 C62 117.4(14) . . ?
C54 C70 C53 121.3(13) . . ?
C4 N4 C3 120.0 . . ?
C67 C4 N4 116.2(12) . . ?
C67 C4 C8 123.8(12) . . ?
N4 C4 C8 120.0 . . ?
C4 C8 C64 120.6(10) . . ?
C4 C8 C1 120.0 . . ?
C1 C8 C64 119.4(10) . . ?
C2 C1 C8 120.0 . . ?
C1 C2 C3 120.0 . . ?
N4 C3 C5 107.9(11) . . ?
N4 C3 C2 120.0 . . ?
C2 C3 C5 132.1(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2076446'
loop_
_audit_author_name
_audit_author_address
'Bi Haoxue'
;Hebei Normal University
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Mo12 Na2 O70 P8 Zn2, 2(C12 H13 N2), 2(C20 H14 N2)'
_chemical_formula_sum            'C64 H60 K2 Mo12 N8 Na2 O69 P8 Zn'
_chemical_formula_weight         3633.79
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.079(2)
_cell_length_b                   13.620(2)
_cell_length_c                   17.023(3)
_cell_angle_alpha                75.738(3)
_cell_angle_beta                 80.286(3)
_cell_angle_gamma                89.388(3)
_cell_volume                     2674.0(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7466
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5479
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0984 before and 0.0411 after correction.
The Ratio of minimum to maximum transmission is 0.7347.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1766
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15654
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.207
_diffrn_reflns_theta_min         1.543
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8479
_reflns_number_total             11790
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.274
_refine_diff_density_min         -2.438
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         11790
_refine_ls_number_restraints     840
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.009
_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)+(0.0688P)²+31.6457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1727
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C4 \\sim C6 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C14 \\sim C15 \\sim
C17 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim
C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C40 \\sim N1 \\sim N2 \\sim
N3 \\sim N4: within 3.8A with sigma of 0.04 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Zn2(0.25) Zn2A(0.25)
4.a Rotating group:
 N3(H3A,H3B)
4.b :
 C1(C40,C36,C35,N4,C34)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), N2(H2), C10(H10), C11(H11), C15(H15), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C25(H25), C27(H27), C28(H28), C31(H31), C33(H33), C37(H37),
  C38(H38), C1(H1), C40(H40)
4.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.41966(6) 0.86888(6) 0.33913(4) 0.02339(16) Uani 1 1 d . . . . .
Mo2 Mo 0.63333(6) 0.85405(5) 0.34297(4) 0.02236(16) Uani 1 1 d . . . . .
Mo3 Mo 0.27248(6) 1.19515(5) 0.46626(4) 0.02248(16) Uani 1 1 d . . . . .
Mo4 Mo 0.70117(6) 1.19419(6) 0.33752(4) 0.02474(17) Uani 1 1 d . . . . .
Mo5 Mo 0.41432(6) 1.21730(6) 0.33070(4) 0.02594(17) Uani 1 1 d . . . . .
Mo6 Mo 0.77160(6) 1.15456(6) 0.47705(5) 0.02538(17) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 1.000000 0.500000 0.0343(3) Uani 1 2 d S T P . .
P1 P 0.47204(17) 0.71136(15) 0.51801(12) 0.0205(4) Uani 1 1 d . . . . .
P2 P 0.1986(2) 1.33689(18) 0.59921(16) 0.0320(5) Uani 1 1 d . . . . .
P3 P 0.81569(19) 1.27603(19) 0.61724(16) 0.0318(5) Uani 1 1 d . . . . .
P4 P 0.6035(2) 1.3855(2) 0.20419(16) 0.0391(6) Uani 1 1 d . . . . .
O6 O 0.5206(4) 0.9399(4) 0.3881(3) 0.0221(11) Uani 1 1 d . . . . .
O7 O 0.3922(5) 1.1077(4) 0.4330(3) 0.0233(12) Uani 1 1 d . . . . .
O8 O 0.2586(5) 1.0968(4) 0.5866(3) 0.0229(11) Uani 1 1 d . . . . .
O9 O 0.5621(5) 1.1446(5) 0.2969(3) 0.0272(12) Uani 1 1 d . . . . .
O10 O 0.5921(4) 0.7541(4) 0.4738(3) 0.0219(11) Uani 1 1 d . . . . .
O11 O 0.2883(5) 0.9358(4) 0.4037(4) 0.0277(13) Uani 1 1 d . . . . .
O12 O 0.6558(5) 1.0845(4) 0.4390(4) 0.0262(12) Uani 1 1 d . . . . .
O13 O 0.3220(5) 1.3131(5) 0.3774(4) 0.0319(14) Uani 1 1 d . . . . .
O14 O 0.6155(5) 1.2292(4) 0.5296(3) 0.0234(12) Uani 1 1 d . . . . .
O17 O 0.7822(5) 1.2754(5) 0.3886(4) 0.0322(14) Uani 1 1 d . . . . .
O18 O 0.1815(5) 1.2929(5) 0.5273(4) 0.0304(13) Uani 1 1 d . . . . .
O19 O 0.5256(5) 0.7649(5) 0.3208(4) 0.0287(13) Uani 1 1 d . . . . .
O20 O 0.4860(5) 1.3401(5) 0.2406(4) 0.0404(16) Uani 1 1 d . . . . .
O21 O 0.2956(5) 0.7708(5) 0.3306(4) 0.0314(14) Uani 1 1 d . . . . .
O22 O 0.8863(5) 1.0878(5) 0.4581(4) 0.0358(15) Uani 1 1 d . . . . .
O23 O 0.5474(4) 1.2698(4) 0.3952(3) 0.0237(12) Uani 1 1 d . . . . .
O24 O 0.8008(5) 1.1393(5) 0.2829(4) 0.0392(16) Uani 1 1 d . . . . .
O25 O 0.7493(5) 0.7415(5) 0.3376(4) 0.0303(13) Uani 1 1 d . . . . .
O26 O 0.1581(5) 1.1469(5) 0.4432(4) 0.0374(15) Uani 1 1 d . . . . .
O27 O 0.6885(5) 0.9274(5) 0.2507(4) 0.0361(15) Uani 1 1 d . . . . .
O28 O 0.6941(5) 1.3255(5) 0.2458(4) 0.0369(15) Uani 1 1 d . . . . .
O29 O 0.4230(6) 0.9475(5) 0.2466(4) 0.0404(16) Uani 1 1 d . . . . .
O30 O 0.4627(5) 0.6011(5) 0.5207(4) 0.0348(14) Uani 1 1 d . . . . .
O31 O 0.3353(6) 1.1756(6) 0.2731(4) 0.0428(17) Uani 1 1 d . . . . .
O32 O 0.0830(6) 1.3642(6) 0.6407(5) 0.052(2) Uani 1 1 d . . . . .
O33 O 0.2671(6) 1.4350(5) 0.5702(5) 0.0472(18) Uani 1 1 d . . . . .
O34 O 0.8416(6) 1.2456(7) 0.5362(5) 0.058(2) Uani 1 1 d . . . . .
O37 O 0.9129(7) 1.2466(8) 0.6629(5) 0.066(3) Uani 1 1 d . . . . .
O41 O 0.6057(7) 1.4916(6) 0.2242(7) 0.078(3) Uani 1 1 d . . . . .
O42 O 0.6304(7) 1.4060(9) 0.1126(5) 0.080(3) Uani 1 1 d . . . . .
O50 O 0.8095(8) 1.3925(7) 0.5925(7) 0.085(3) Uani 1 1 d . . . . .
N1 N 1.0153(7) 2.0741(7) -0.3801(5) 0.047(2) Uani 1 1 d . U . . .
H1A H 0.996640 2.042096 -0.415950 0.056 Uiso 1 1 calc GR . . . .
H1B H 1.089256 2.086317 -0.390357 0.056 Uiso 1 1 calc GR . . . .
H1C H 0.980066 2.132424 -0.384907 0.056 Uiso 1 1 calc GR . . . .
C4 C 0.9822(8) 2.0102(8) -0.2960(6) 0.041(2) Uani 1 1 d . U . . .
O3W O -0.0422(8) 1.5699(8) 0.5724(7) 0.082(3) Uani 1 1 d . . . . .
C6 C 1.0057(9) 1.9669(9) -0.1558(7) 0.048(2) Uani 1 1 d . U . . .
H6 H 1.041368 1.978473 -0.114434 0.057 Uiso 1 1 calc R . . . .
N2 N 0.4301(8) 0.6408(9) 0.0154(6) 0.055(2) Uani 1 1 d . U . . .
H2 H 0.420356 0.623425 -0.028310 0.066 Uiso 1 1 calc R . . . .
O2W O 0.4545(10) 0.4320(7) 0.6508(7) 0.085(3) Uani 1 1 d . . . . .
C9 C 0.8871(9) 1.8263(9) -0.0517(7) 0.043(2) Uani 1 1 d . U . . .
C10 C 0.9026(10) 1.9359(10) -0.2808(7) 0.057(3) Uani 1 1 d . U . . .
H10 H 0.869191 1.924596 -0.323323 0.068 Uiso 1 1 calc R . . . .
C11 C 1.0353(9) 2.0271(9) -0.2356(7) 0.050(3) Uani 1 1 d . U . . .
H11 H 1.090485 2.078217 -0.247645 0.060 Uiso 1 1 calc R . . . .
C12 C 0.9232(8) 1.8892(9) -0.1368(7) 0.043(2) Uani 1 1 d . U . . .
N3 N 0.7736(9) 1.6538(9) 0.1914(6) 0.063(2) Uani 1 1 d . U . . .
H3A H 0.753422 1.691982 0.225650 0.076 Uiso 1 1 d GR . . . .
H3B H 0.715183 1.615915 0.192400 0.076 Uiso 1 1 d GR . . . .
C14 C 0.8110(9) 1.7130(9) 0.1100(7) 0.046(2) Uani 1 1 d . U . . .
C15 C 0.8714(10) 1.8770(10) -0.2017(7) 0.053(3) Uani 1 1 d . U . . .
H15 H 0.814392 1.827740 -0.191142 0.064 Uiso 1 1 calc R . . . .
O4W O 0.1283(11) 1.5356(8) 0.7330(8) 0.101(4) Uani 1 1 d . . . . .
C17 C 0.9047(10) 1.8607(9) 0.0162(7) 0.051(3) Uani 1 1 d . U . . .
H17 H 0.943471 1.922083 0.007549 0.062 Uiso 1 1 calc R . . . .
C19 C 0.3879(10) 0.5795(10) 0.0879(7) 0.055(3) Uani 1 1 d . U . . .
C20 C 0.8324(10) 1.7328(9) -0.0361(7) 0.051(3) Uani 1 1 d . U . . .
H20 H 0.821827 1.706897 -0.080094 0.061 Uiso 1 1 calc R . . . .
C21 C 0.7927(10) 1.6765(9) 0.0438(7) 0.052(3) Uani 1 1 d . U . . .
H21 H 0.754264 1.614903 0.052712 0.063 Uiso 1 1 calc R . . . .
C22 C 0.4545(12) 0.6962(11) 0.1537(7) 0.063(3) Uani 1 1 d . U . . .
H22 H 0.460833 0.714663 0.201845 0.075 Uiso 1 1 calc R . . . .
C23 C 0.5632(11) 0.8496(10) 0.0666(7) 0.059(3) Uani 1 1 d . U . . .
H23 H 0.571540 0.871086 0.113103 0.070 Uiso 1 1 calc R . . . .
C24 C 0.5038(10) 0.7593(11) 0.0771(7) 0.057(3) Uani 1 1 d . U . . .
C25 C 0.8661(11) 1.8061(9) 0.0957(7) 0.055(3) Uani 1 1 d . U . . .
H25 H 0.877004 1.831810 0.139725 0.066 Uiso 1 1 calc R . . . .
C26 C 0.4879(10) 0.7296(10) 0.0063(6) 0.053(3) Uani 1 1 d . U . . .
C27 C 0.5909(11) 0.8720(12) -0.0784(7) 0.065(3) Uani 1 1 d . U . . .
H27 H 0.620908 0.909838 -0.130953 0.078 Uiso 1 1 calc R . . . .
C28 C 0.3984(11) 0.6097(11) 0.1581(7) 0.059(3) Uani 1 1 d . U . . .
H28 H 0.366112 0.569512 0.209225 0.071 Uiso 1 1 calc R . . . .
C29 C 0.6723(12) 1.0039(12) -0.0191(9) 0.069(3) Uani 1 1 d . U . . .
C30 C 0.6098(11) 0.9081(11) -0.0083(7) 0.063(3) Uani 1 1 d . U . . .
C31 C 0.5335(11) 0.7887(12) -0.0709(7) 0.065(3) Uani 1 1 d . U . . .
H31 H 0.523023 0.768763 -0.117702 0.078 Uiso 1 1 calc R . . . .
C32 C 0.3324(12) 0.4815(11) 0.0904(8) 0.069(3) Uani 1 1 d . U . . .
H32A H 0.318064 0.481899 0.036562 0.103 Uiso 1 1 calc GR . . . .
H32B H 0.262654 0.472485 0.128381 0.103 Uiso 1 1 calc GR . . . .
H32C H 0.380637 0.426914 0.107930 0.103 Uiso 1 1 calc GR . . . .
C33 C 0.7223(12) 1.0616(12) -0.0955(10) 0.081(4) Uani 1 1 d . U . . .
H33 H 0.714526 1.037541 -0.140887 0.097 Uiso 1 1 calc R . . . .
C37 C 0.6886(13) 1.0369(12) 0.0487(11) 0.084(4) Uani 1 1 d . U . . .
H37 H 0.659540 1.001060 0.102067 0.101 Uiso 1 1 calc R . . . .
C38 C 0.7832(15) 1.1525(15) -0.1106(13) 0.099(5) Uani 1 1 d . U . . .
H38 H 0.815020 1.189309 -0.163045 0.119 Uiso 1 1 calc R . . . .
C1 C 0.8199(11) 1.2529(11) 0.0839(9) 0.142(9) Uani 1 1 d . U . . .
H1 H 0.829949 1.277964 0.128393 0.170 Uiso 1 1 calc R . . . .
C40 C 0.7655(11) 1.1637(10) 0.0965(8) 0.106(5) Uani 1 1 d G U . . .
H40 H 0.737707 1.126784 0.149808 0.128 Uiso 1 1 calc R . . . .
C36 C 0.7512(9) 1.1275(8) 0.0323(8) 0.084(4) Uani 1 1 d G U . . .
C35 C 0.7913(9) 1.1807(9) -0.0445(7) 0.097(5) Uani 1 1 d G U . . .
N4 N 0.8457(9) 1.2700(9) -0.0573(7) 0.105(4) Uani 1 1 d G U . . .
C34 C 0.8600(9) 1.3061(9) 0.0069(9) 0.092(5) Uani 1 1 d G U . . .
Na2 Na 0.1488(4) 1.5760(3) 0.5824(3) 0.0590(12) Uani 1 1 d . . . . .
C2 C 0.914(2) 1.400(2) -0.0138(19) 0.169(11) Uani 1 1 d . U . . .
Zn2 Zn 0.4222(5) 1.4998(4) 0.4620(4) 0.0480(13) Uani 0.25 1 d . . . A 1
Zn2A Zn 0.4141(3) 1.4679(3) 0.5326(3) 0.0251(8) Uani 0.25 1 d . . . A 2
O7W O 0.3510(10) 1.4957(9) 0.4085(10) 0.115(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mo2 2.5972(10) . ?
Mo1 O6 1.971(5) . ?
Mo1 O11 2.104(6) . ?
Mo1 O14 2.276(6) 2_676 ?
Mo1 O19 1.945(6) . ?
Mo1 O21 2.065(6) . ?
Mo1 O29 1.667(6) . ?
Mo2 O6 1.967(5) . ?
Mo2 O8 2.129(5) 2_676 ?
Mo2 O10 2.282(5) . ?
Mo2 O19 1.933(6) . ?
Mo2 O25 2.074(6) . ?
Mo2 O27 1.673(6) . ?
Mo3 Mo5 2.5856(11) . ?
Mo3 O7 1.962(5) . ?
Mo3 O8 2.134(5) . ?
Mo3 O10 2.265(5) 2_676 ?
Mo3 O13 1.935(6) . ?
Mo3 O18 2.079(6) . ?
Mo3 O26 1.680(6) . ?
Mo4 Mo6 2.5878(11) . ?
Mo4 O9 2.098(6) . ?
Mo4 O12 1.986(6) . ?
Mo4 O17 1.930(6) . ?
Mo4 O23 2.306(5) . ?
Mo4 O24 1.679(6) . ?
Mo4 O28 2.076(6) . ?
Mo5 O7 1.976(5) . ?
Mo5 O9 2.097(6) . ?
Mo5 O13 1.939(6) . ?
Mo5 O20 2.054(6) . ?
Mo5 O23 2.304(5) . ?
Mo5 O31 1.672(7) . ?
Mo6 O11 2.110(6) 2_676 ?
Mo6 O12 1.981(6) . ?
Mo6 O14 2.286(5) . ?
Mo6 O17 1.926(6) . ?
Mo6 O22 1.678(6) . ?
Mo6 O34 2.048(7) . ?
Mo6 Na2 3.652(5) 2_686 ?
Zn1 O6 2.227(5) 2_676 ?
Zn1 O6 2.227(5) . ?
Zn1 O7 2.187(5) . ?
Zn1 O7 2.187(6) 2_676 ?
Zn1 O12 2.178(6) 2_676 ?
Zn1 O12 2.177(6) . ?
P1 O10 1.562(6) . ?
P1 O14 1.543(6) 2_676 ?
P1 O23 1.540(6) 2_676 ?
P1 O30 1.496(6) . ?
P2 O18 1.534(6) . ?
P2 O25 1.530(6) 2_676 ?
P2 O32 1.540(7) . ?
P2 O33 1.508(7) . ?
P2 Na2 3.257(5) . ?
P3 O21 1.529(7) 2_676 ?
P3 O34 1.518(7) . ?
P3 O37 1.514(8) . ?
P3 O50 1.542(9) . ?
P3 Na2 3.456(6) 2_686 ?
P4 O20 1.521(7) . ?
P4 O28 1.524(7) . ?
P4 O41 1.565(10) . ?
P4 O42 1.493(8) . ?
O17 Na2 2.388(8) 2_686 ?
O30 Zn2 2.000(8) 1_545 ?
O30 Zn2 1.950(8) 2_676 ?
O30 Zn2A 1.866(7) 1_545 ?
O30 Zn2A 1.964(7) 2_676 ?
O32 Na2 2.883(10) . ?
O33 Na2 2.411(8) . ?
O33 Zn2 2.398(10) . ?
O33 Zn2A 1.803(9) . ?
O34 Na2 2.739(11) 2_686 ?
O50 Na2 2.858(13) 2_686 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C4 1.473(13) . ?
C4 C10 1.350(15) . ?
C4 C11 1.364(14) . ?
O3W Na2 2.346(11) . ?
C6 H6 0.9300 . ?
C6 C11 1.393(16) . ?
C6 C12 1.401(15) . ?
N2 H2 0.8600 . ?
N2 C19 1.330(15) . ?
N2 C26 1.366(16) . ?
O2W Zn2 2.226(12) 2_676 ?
O2W Zn2A 2.089(12) 1_545 ?
C9 C12 1.484(15) . ?
C9 C17 1.398(14) . ?
C9 C20 1.387(15) . ?
C10 H10 0.9300 . ?
C10 C15 1.379(16) . ?
C11 H11 0.9300 . ?
C12 C15 1.403(14) . ?
N3 H3A 0.8766 . ?
N3 H3B 0.8741 . ?
N3 C14 1.422(14) . ?
C14 C21 1.389(15) . ?
C14 C25 1.387(16) . ?
C15 H15 0.9300 . ?
O4W Na2 2.455(14) . ?
C17 H17 0.9300 . ?
C17 C25 1.378(16) . ?
C19 C28 1.380(17) . ?
C19 C32 1.487(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(16) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C24 1.411(17) . ?
C22 C28 1.345(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(18) . ?
C23 C30 1.357(17) . ?
C24 C26 1.404(17) . ?
C25 H25 0.9300 . ?
C26 C31 1.386(16) . ?
C27 H27 0.9300 . ?
C27 C30 1.450(19) . ?
C27 C31 1.303(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.47(2) . ?
C29 C33 1.38(2) . ?
C29 C37 1.38(2) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C38 1.39(2) . ?
C37 H37 0.9300 . ?
C37 C36 1.397(19) . ?
C38 H38 0.9300 . ?
C38 C35 1.29(2) . ?
C1 H1 0.9300 . ?
C1 C40 1.341(7) . ?
C1 C34 1.341(7) . ?
C40 H40 0.9300 . ?
C40 C36 1.341(7) . ?
C36 C35 1.340(7) . ?
C35 N4 1.341(7) . ?
N4 C34 1.340(7) . ?
C34 C2 1.38(3) . ?
Na2 Zn2A 3.571(6) . ?
Zn2 Zn2 2.455(11) 2_686 ?
Zn2 O7W 1.366(16) . ?
Zn2A Zn2A 2.256(8) 2_686 ?
Zn2A O7W 2.309(17) . ?

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
O6 Mo1 Mo2 48.67(16) . . ?
O6 Mo1 O11 85.7(2) . . ?
O6 Mo1 O14 81.1(2) . 2_676 ?
O6 Mo1 O21 160.0(2) . . ?
O11 Mo1 Mo2 133.41(16) . . ?
O11 Mo1 O14 73.1(2) . 2_676 ?
O14 Mo1 Mo2 88.86(14) 2_676 . ?
O19 Mo1 Mo2 47.76(17) . . ?
O19 Mo1 O6 94.9(2) . . ?
O19 Mo1 O11 156.7(2) . . ?
O19 Mo1 O14 84.0(2) . 2_676 ?
O19 Mo1 O21 86.8(2) . . ?
O21 Mo1 Mo2 134.15(17) . . ?
O21 Mo1 O11 85.1(2) . . ?
O21 Mo1 O14 79.2(2) . 2_676 ?
O29 Mo1 Mo2 100.3(2) . . ?
O29 Mo1 O6 102.1(3) . . ?
O29 Mo1 O11 97.7(3) . . ?
O29 Mo1 O14 170.1(3) . 2_676 ?
O29 Mo1 O19 104.9(3) . . ?
O29 Mo1 O21 96.7(3) . . ?
O6 Mo2 Mo1 48.80(15) . . ?
O6 Mo2 O8 85.9(2) . 2_676 ?
O6 Mo2 O10 82.0(2) . . ?
O6 Mo2 O25 160.5(2) . . ?
O8 Mo2 Mo1 133.65(15) 2_676 . ?
O8 Mo2 O10 72.7(2) 2_676 . ?
O10 Mo2 Mo1 89.32(13) . . ?
O19 Mo2 Mo1 48.15(17) . . ?
O19 Mo2 O6 95.4(2) . . ?
O19 Mo2 O8 156.0(2) . 2_676 ?
O19 Mo2 O10 83.7(2) . . ?
O19 Mo2 O25 87.5(2) . . ?
O25 Mo2 Mo1 135.30(17) . . ?
O25 Mo2 O8 83.8(2) . 2_676 ?
O25 Mo2 O10 79.1(2) . . ?
O27 Mo2 Mo1 101.4(2) . . ?
O27 Mo2 O6 103.5(3) . . ?
O27 Mo2 O8 98.1(3) . 2_676 ?
O27 Mo2 O10 169.1(3) . . ?
O27 Mo2 O19 104.9(3) . . ?
O27 Mo2 O25 94.3(3) . . ?
O7 Mo3 Mo5 49.20(16) . . ?
O7 Mo3 O8 86.2(2) . . ?
O7 Mo3 O10 81.6(2) . 2_676 ?
O7 Mo3 O18 161.1(2) . . ?
O8 Mo3 Mo5 134.58(15) . . ?
O8 Mo3 O10 73.0(2) . 2_676 ?
O10 Mo3 Mo5 89.84(14) 2_676 . ?
O13 Mo3 Mo5 48.19(18) . . ?
O13 Mo3 O7 95.8(2) . . ?
O13 Mo3 O8 157.1(2) . . ?
O13 Mo3 O10 84.7(2) . 2_676 ?
O13 Mo3 O18 87.2(3) . . ?
O18 Mo3 Mo5 135.11(18) . . ?
O18 Mo3 O8 84.0(2) . . ?
O18 Mo3 O10 80.2(2) . 2_676 ?
O26 Mo3 Mo5 102.1(2) . . ?
O26 Mo3 O7 103.0(3) . . ?
O26 Mo3 O8 95.4(3) . . ?
O26 Mo3 O10 167.4(3) . 2_676 ?
O26 Mo3 O13 106.3(3) . . ?
O26 Mo3 O18 93.9(3) . . ?
O9 Mo4 Mo6 134.12(16) . . ?
O9 Mo4 O23 73.9(2) . . ?
O12 Mo4 Mo6 49.21(16) . . ?
O12 Mo4 O9 85.8(2) . . ?
O12 Mo4 O23 81.9(2) . . ?
O12 Mo4 O28 160.1(2) . . ?
O17 Mo4 Mo6 47.79(19) . . ?
O17 Mo4 O9 156.5(2) . . ?
O17 Mo4 O12 95.3(2) . . ?
O17 Mo4 O23 83.0(2) . . ?
O17 Mo4 O28 86.5(3) . . ?
O23 Mo4 Mo6 89.19(14) . . ?
O24 Mo4 Mo6 100.1(2) . . ?
O24 Mo4 O9 97.5(3) . . ?
O24 Mo4 O12 102.2(3) . . ?
O24 Mo4 O17 105.1(3) . . ?
O24 Mo4 O23 170.4(3) . . ?
O24 Mo4 O28 96.4(3) . . ?
O28 Mo4 Mo6 134.01(19) . . ?
O28 Mo4 O9 84.9(2) . . ?
O28 Mo4 O23 78.6(2) . . ?
O7 Mo5 Mo3 48.72(16) . . ?
O7 Mo5 O9 85.7(2) . . ?
O7 Mo5 O20 160.0(2) . . ?
O7 Mo5 O23 81.0(2) . . ?
O9 Mo5 Mo3 133.55(16) . . ?
O9 Mo5 O23 74.0(2) . . ?
O13 Mo5 Mo3 48.08(18) . . ?
O13 Mo5 O7 95.2(2) . . ?
O13 Mo5 O9 156.8(2) . . ?
O13 Mo5 O20 86.7(3) . . ?
O13 Mo5 O23 83.2(2) . . ?
O20 Mo5 Mo3 134.4(2) . . ?
O20 Mo5 O9 84.8(3) . . ?
O20 Mo5 O23 79.5(2) . . ?
O23 Mo5 Mo3 88.28(14) . . ?
O31 Mo5 Mo3 100.4(2) . . ?
O31 Mo5 O7 102.4(3) . . ?
O31 Mo5 O9 97.6(3) . . ?
O31 Mo5 O13 104.8(3) . . ?
O31 Mo5 O20 96.4(3) . . ?
O31 Mo5 O23 170.8(3) . . ?
Mo4 Mo6 Na2 83.83(8) . 2_686 ?
O11 Mo6 Mo4 135.19(16) 2_676 . ?
O11 Mo6 O14 72.8(2) 2_676 . ?
O11 Mo6 Na2 127.71(18) 2_676 2_686 ?
O12 Mo6 Mo4 49.36(17) . . ?
O12 Mo6 O11 87.0(2) . 2_676 ?
O12 Mo6 O14 80.9(2) . . ?
O12 Mo6 O34 159.9(3) . . ?
O12 Mo6 Na2 128.15(19) . 2_686 ?
O14 Mo6 Mo4 88.46(14) . . ?
O14 Mo6 Na2 76.35(16) . 2_686 ?
O17 Mo6 Mo4 47.90(18) . . ?
O17 Mo6 O11 154.9(2) . 2_676 ?
O17 Mo6 O12 95.5(2) . . ?
O17 Mo6 O14 83.0(2) . . ?
O17 Mo6 O34 84.1(3) . . ?
O17 Mo6 Na2 36.3(2) . 2_686 ?
O22 Mo6 Mo4 102.1(2) . . ?
O22 Mo6 O11 96.4(3) . 2_676 ?
O22 Mo6 O12 102.5(3) . . ?
O22 Mo6 O14 168.6(3) . . ?
O22 Mo6 O17 107.3(3) . . ?
O22 Mo6 O34 96.8(3) . . ?
O22 Mo6 Na2 108.9(2) . 2_686 ?
O34 Mo6 Mo4 131.7(3) . . ?
O34 Mo6 O11 85.1(3) . 2_676 ?
O34 Mo6 O14 79.1(3) . . ?
O34 Mo6 Na2 47.9(3) . 2_686 ?
O6 Zn1 O6 180.0 2_676 . ?
O7 Zn1 O6 96.8(2) 2_676 . ?
O7 Zn1 O6 83.2(2) 2_676 2_676 ?
O7 Zn1 O6 83.2(2) . . ?
O7 Zn1 O6 96.8(2) . 2_676 ?
O7 Zn1 O7 180.0 . 2_676 ?
O12 Zn1 O6 96.0(2) . 2_676 ?
O12 Zn1 O6 96.0(2) 2_676 . ?
O12 Zn1 O6 84.0(2) 2_676 2_676 ?
O12 Zn1 O6 84.0(2) . . ?
O12 Zn1 O7 85.2(2) . 2_676 ?
O12 Zn1 O7 94.8(2) . . ?
O12 Zn1 O7 94.8(2) 2_676 2_676 ?
O12 Zn1 O7 85.2(2) 2_676 . ?
O12 Zn1 O12 180.0 . 2_676 ?
O14 P1 O10 108.8(3) 2_676 . ?
O23 P1 O10 108.0(3) 2_676 . ?
O23 P1 O14 108.0(3) 2_676 2_676 ?
O30 P1 O10 109.7(3) . . ?
O30 P1 O14 110.4(3) . 2_676 ?
O30 P1 O23 111.9(3) . 2_676 ?
O18 P2 O32 108.3(4) . . ?
O18 P2 Na2 117.2(3) . . ?
O25 P2 O18 110.3(3) 2_676 . ?
O25 P2 O32 108.9(4) 2_676 . ?
O25 P2 Na2 132.0(3) 2_676 . ?
O32 P2 Na2 62.3(3) . . ?
O33 P2 O18 111.8(4) . . ?
O33 P2 O25 111.8(4) . 2_676 ?
O33 P2 O32 105.5(4) . . ?
O33 P2 Na2 44.0(3) . . ?
O21 P3 O50 110.1(4) 2_676 . ?
O21 P3 Na2 125.9(3) 2_676 2_686 ?
O34 P3 O21 112.6(4) . 2_676 ?
O34 P3 O50 104.7(6) . . ?
O34 P3 Na2 50.0(4) . 2_686 ?
O37 P3 O21 111.4(4) . 2_676 ?
O37 P3 O34 108.3(5) . . ?
O37 P3 O50 109.5(6) . . ?
O37 P3 Na2 122.6(4) . 2_686 ?
O50 P3 Na2 54.7(5) . 2_686 ?
O20 P4 O28 112.6(4) . . ?
O20 P4 O41 105.9(5) . . ?
O28 P4 O41 105.6(5) . . ?
O42 P4 O20 113.9(5) . . ?
O42 P4 O28 112.3(5) . . ?
O42 P4 O41 105.7(6) . . ?
Mo1 O6 Zn1 134.3(3) . . ?
Mo2 O6 Mo1 82.5(2) . . ?
Mo2 O6 Zn1 132.8(3) . . ?
Mo3 O7 Mo5 82.1(2) . . ?
Mo3 O7 Zn1 133.8(3) . . ?
Mo5 O7 Zn1 135.7(3) . . ?
Mo2 O8 Mo3 111.7(2) 2_676 . ?
Mo5 O9 Mo4 112.8(3) . . ?
Mo3 O10 Mo2 101.8(2) 2_676 . ?
P1 O10 Mo2 124.8(3) . . ?
P1 O10 Mo3 126.2(3) . 2_676 ?
Mo1 O11 Mo6 112.8(3) . 2_676 ?
Mo4 O12 Zn1 135.1(3) . . ?
Mo6 O12 Mo4 81.4(2) . . ?
Mo6 O12 Zn1 134.0(3) . . ?
Mo3 O13 Mo5 83.7(2) . . ?
Mo1 O14 Mo6 100.6(2) 2_676 . ?
P1 O14 Mo1 125.9(3) 2_676 2_676 ?
P1 O14 Mo6 127.3(3) 2_676 . ?
Mo4 O17 Na2 158.5(4) . 2_686 ?
Mo6 O17 Mo4 84.3(2) . . ?
Mo6 O17 Na2 115.2(3) . 2_686 ?
P2 O18 Mo3 133.7(3) . . ?
Mo2 O19 Mo1 84.1(2) . . ?
P4 O20 Mo5 137.4(4) . . ?
P3 O21 Mo1 136.9(4) 2_676 . ?
Mo5 O23 Mo4 98.6(2) . . ?
P1 O23 Mo4 125.8(3) 2_676 . ?
P1 O23 Mo5 126.6(3) 2_676 . ?
P2 O25 Mo2 135.3(4) 2_676 . ?
P4 O28 Mo4 136.9(4) . . ?
P1 O30 Zn2 145.3(5) . 1_545 ?
P1 O30 Zn2 127.6(4) . 2_676 ?
P1 O30 Zn2A 121.5(4) . 2_676 ?
P1 O30 Zn2A 166.0(5) . 1_545 ?
Zn2 O30 Zn2 76.8(3) 2_676 1_545 ?
Zn2 O30 Zn2A 34.5(2) 2_676 2_676 ?
P2 O32 Na2 89.5(4) . . ?
P2 O33 Na2 110.3(4) . . ?
P2 O33 Zn2 134.7(5) . . ?
P2 O33 Zn2A 134.6(5) . . ?
Zn2 O33 Na2 106.7(3) . . ?
Zn2A O33 Na2 115.1(4) . . ?
Mo6 O34 Na2 98.4(3) . 2_686 ?
P3 O34 Mo6 137.9(4) . . ?
P3 O34 Na2 104.9(5) . 2_686 ?
P3 O50 Na2 99.1(5) . 2_686 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
C10 C4 N1 119.7(10) . . ?
C10 C4 C11 121.9(11) . . ?
C11 C4 N1 118.4(10) . . ?
C11 C6 H6 119.4 . . ?
C11 C6 C12 121.1(10) . . ?
C12 C6 H6 119.4 . . ?
C19 N2 H2 118.1 . . ?
C19 N2 C26 123.8(11) . . ?
C26 N2 H2 118.1 . . ?
C17 C9 C12 120.9(10) . . ?
C20 C9 C12 121.8(9) . . ?
C20 C9 C17 117.2(10) . . ?
C4 C10 H10 120.3 . . ?
C4 C10 C15 119.3(10) . . ?
C15 C10 H10 120.3 . . ?
C4 C11 C6 119.2(11) . . ?
C4 C11 H11 120.4 . . ?
C6 C11 H11 120.4 . . ?
C6 C12 C9 122.3(9) . . ?
C6 C12 C15 116.5(10) . . ?
C15 C12 C9 121.1(10) . . ?
H3A N3 H3B 107.5 . . ?
C14 N3 H3A 111.6 . . ?
C14 N3 H3B 109.8 . . ?
C21 C14 N3 119.4(10) . . ?
C25 C14 N3 121.1(10) . . ?
C25 C14 C21 119.5(11) . . ?
C10 C15 C12 121.9(11) . . ?
C10 C15 H15 119.1 . . ?
C12 C15 H15 119.1 . . ?
C9 C17 H17 119.1 . . ?
C25 C17 C9 121.8(11) . . ?
C25 C17 H17 119.1 . . ?
N2 C19 C28 118.1(13) . . ?
N2 C19 C32 119.1(11) . . ?
C28 C19 C32 122.7(12) . . ?
C9 C20 H20 119.1 . . ?
C9 C20 C21 121.8(10) . . ?
C21 C20 H20 119.1 . . ?
C14 C21 C20 119.6(11) . . ?
C14 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C24 C22 H22 119.5 . . ?
C28 C22 H22 119.5 . . ?
C28 C22 C24 121.0(12) . . ?
C24 C23 H23 118.4 . . ?
C30 C23 H23 118.4 . . ?
C30 C23 C24 123.2(13) . . ?
C23 C24 C22 125.0(12) . . ?
C23 C24 C26 117.9(11) . . ?
C26 C24 C22 117.1(13) . . ?
C14 C25 H25 120.0 . . ?
C17 C25 C14 120.0(10) . . ?
C17 C25 H25 120.0 . . ?
N2 C26 C24 118.8(11) . . ?
N2 C26 C31 121.3(12) . . ?
C31 C26 C24 119.9(14) . . ?
C30 C27 H27 118.6 . . ?
C31 C27 H27 118.6 . . ?
C31 C27 C30 122.8(12) . . ?
C19 C28 H28 119.4 . . ?
C22 C28 C19 121.1(12) . . ?
C22 C28 H28 119.4 . . ?
C33 C29 C30 122.7(15) . . ?
C37 C29 C30 120.2(13) . . ?
C37 C29 C33 117.0(16) . . ?
C23 C30 C27 115.7(14) . . ?
C23 C30 C29 123.0(14) . . ?
C27 C30 C29 121.3(12) . . ?
C26 C31 H31 119.8 . . ?
C27 C31 C26 120.5(14) . . ?
C27 C31 H31 119.8 . . ?
C19 C32 H32A 109.5 . . ?
C19 C32 H32B 109.5 . . ?
C19 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 117.0 . . ?
C29 C33 C38 126.0(19) . . ?
C38 C33 H33 117.0 . . ?
C29 C37 H37 122.0 . . ?
C29 C37 C36 116.0(15) . . ?
C36 C37 H37 122.0 . . ?
C33 C38 H38 123.3 . . ?
C35 C38 C33 113.4(18) . . ?
C35 C38 H38 123.3 . . ?
C40 C1 H1 120.0 . . ?
C40 C1 C34 120.0 . . ?
C34 C1 H1 120.0 . . ?
C1 C40 H40 120.0 . . ?
C1 C40 C36 120.0 . . ?
C36 C40 H40 120.0 . . ?
C40 C36 C37 117.6(12) . . ?
C35 C36 C37 122.3(12) . . ?
C35 C36 C40 120.0 . . ?
C38 C35 C36 125.1(14) . . ?
C38 C35 N4 114.9(14) . . ?
C36 C35 N4 120.1 . . ?
C34 N4 C35 120.0 . . ?
C1 C34 C2 125.2(17) . . ?
N4 C34 C1 120.0 . . ?
N4 C34 C2 114.7(17) . . ?
P2 Na2 Mo6 153.65(17) . 2_686 ?
P2 Na2 P3 114.88(16) . 2_686 ?
P2 Na2 Zn2A 52.96(10) . . ?
P3 Na2 Mo6 55.85(9) 2_686 2_686 ?
P3 Na2 Zn2A 88.78(15) 2_686 . ?
O17 Na2 Mo6 28.50(17) 2_686 2_686 ?
O17 Na2 P2 142.0(2) 2_686 . ?
O17 Na2 P3 83.8(2) 2_686 2_686 ?
O17 Na2 O32 148.0(3) 2_686 . ?
O17 Na2 O33 121.7(3) 2_686 . ?
O17 Na2 O34 62.1(2) 2_686 2_686 ?
O17 Na2 O50 106.8(3) 2_686 2_686 ?
O17 Na2 O4W 75.3(3) 2_686 . ?
O17 Na2 Zn2A 97.6(2) 2_686 . ?
O32 Na2 Mo6 176.1(2) . 2_686 ?
O32 Na2 P2 28.23(15) . . ?
O32 Na2 P3 127.9(2) . 2_686 ?
O32 Na2 Zn2A 80.68(18) . . ?
O33 Na2 Mo6 127.9(3) . 2_686 ?
O33 Na2 P2 25.75(19) . . ?
O33 Na2 P3 102.9(3) . 2_686 ?
O33 Na2 O32 53.7(2) . . ?
O33 Na2 O34 124.1(3) . 2_686 ?
O33 Na2 O50 80.3(3) . 2_686 ?
O33 Na2 O4W 93.8(4) . . ?
O33 Na2 Zn2A 27.21(19) . . ?
O34 Na2 Mo6 33.70(15) 2_686 2_686 ?
O34 Na2 P2 139.8(3) 2_686 . ?
O34 Na2 P3 25.11(16) 2_686 2_686 ?
O34 Na2 O32 149.6(3) 2_686 . ?
O34 Na2 O50 51.2(3) 2_686 2_686 ?
O34 Na2 Zn2A 103.6(2) 2_686 . ?
O50 Na2 Mo6 80.5(2) 2_686 2_686 ?
O50 Na2 P2 88.9(2) 2_686 . ?
O50 Na2 P3 26.13(18) 2_686 2_686 ?
O50 Na2 O32 103.4(3) 2_686 . ?
O50 Na2 Zn2A 74.0(2) 2_686 . ?
O3W Na2 Mo6 105.0(3) . 2_686 ?
O3W Na2 P2 98.2(3) . . ?
O3W Na2 P3 85.3(3) . 2_686 ?
O3W Na2 O17 116.9(4) . 2_686 ?
O3W Na2 O32 75.3(3) . . ?
O3W Na2 O33 121.3(4) . . ?
O3W Na2 O34 85.2(3) . 2_686 ?
O3W Na2 O50 85.9(4) . 2_686 ?
O3W Na2 O4W 98.2(5) . . ?
O3W Na2 Zn2A 144.0(3) . . ?
O4W Na2 Mo6 102.6(3) . 2_686 ?
O4W Na2 P2 86.2(3) . . ?
O4W Na2 P3 158.1(3) . 2_686 ?
O4W Na2 O32 73.6(3) . . ?
O4W Na2 O34 133.2(4) . 2_686 ?
O4W Na2 O50 174.0(4) . 2_686 ?
O4W Na2 Zn2A 100.3(3) . . ?
O30 Zn2 O30 103.2(3) 2_676 1_565 ?
O30 Zn2 O33 104.7(3) 2_676 . ?
O30 Zn2 O33 91.0(3) 1_565 . ?
O30 Zn2 O2W 82.6(4) 2_676 2_676 ?
O30 Zn2 O2W 92.7(4) 1_565 2_676 ?
O30 Zn2 Zn2 52.5(3) 2_676 2_686 ?
O30 Zn2 Zn2 50.7(3) 1_565 2_686 ?
O33 Zn2 Zn2 102.4(4) . 2_686 ?
O2W Zn2 O33 170.9(5) 2_676 . ?
O2W Zn2 Zn2 86.3(4) 2_676 2_686 ?
O7W Zn2 O30 136.0(6) . 1_565 ?
O7W Zn2 O30 119.9(6) . 2_676 ?
O7W Zn2 O33 86.8(7) . . ?
O7W Zn2 O2W 84.8(7) . 2_676 ?
O7W Zn2 Zn2 169.2(7) . 2_686 ?
O30 Zn2A O30 107.9(3) 1_565 2_676 ?
O30 Zn2A O2W 98.1(4) 2_676 1_565 ?
O30 Zn2A O2W 88.4(4) 1_565 1_565 ?
O30 Zn2A Na2 80.8(2) 1_565 . ?
O30 Zn2A Na2 162.5(3) 2_676 . ?
O30 Zn2A Zn2A 51.9(2) 2_676 2_686 ?
O30 Zn2A Zn2A 55.9(3) 1_565 2_686 ?
O30 Zn2A O7W 84.5(4) 2_676 . ?
O30 Zn2A O7W 96.6(4) 1_565 . ?
O33 Zn2A O30 132.8(4) . 2_676 ?
O33 Zn2A O30 118.2(4) . 1_565 ?
O33 Zn2A O2W 93.1(4) . 1_565 ?
O33 Zn2A Na2 37.7(2) . . ?
O33 Zn2A Zn2A 169.2(4) . 2_686 ?
O33 Zn2A O7W 80.7(4) . . ?
O2W Zn2A Na2 97.3(3) 1_565 . ?
O2W Zn2A Zn2A 95.8(4) 1_565 2_686 ?
O2W Zn2A O7W 173.4(5) 1_565 . ?
Zn2A Zn2A Na2 134.3(2) 2_686 . ?
Zn2A Zn2A O7W 90.7(4) 2_686 . ?
O7W Zn2A Na2 79.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
