# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_compound1
_database_code_depnum_ccdc_archive 'CCDC 2173123'
loop_
_audit_author_name
_audit_author_address
'Neeraj Kumar Mishra '
;School of Physical Science, Jawaharlal Nehru University
India
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_audit_creation_date             2023-01-09
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Mo12 O40 P, 4(C24 H20 P), 3(C8 H9 N O)'
_chemical_formula_sum            'C120 H107 Mo12 N3 O43 P5'
_chemical_formula_weight         3585.21
_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'
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'
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                   14.9244(8)
_cell_length_b                   14.9531(9)
_cell_length_c                   16.6482(9)
_cell_angle_alpha                84.920(3)
_cell_angle_beta                 66.901(2)
_cell_angle_gamma                67.164(2)
_cell_volume                     3140.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.669
_cell_measurement_theta_min      2.457
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  0.0961
_exptl_absorpt_correction_T_min  0.0660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0725 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.6868.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1771
_exptl_crystal_recrystallization_method 
'The material was recrystallised from N-Methyl Formanilide  by slow evaporation'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            90355
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.457
_diffrn_ambient_temperature      292.00
_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_monochromator  graphite
_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                9992
_reflns_number_total             10960
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       APEX2(Bruker,2014.3-0)
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.00103(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.362
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         10960
_refine_ls_number_restraints     512
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.359
_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)+34.5682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C58-C57
 1.4 with sigma of 0.02
 C58-C59
 1.54 with sigma of 0.02
 C57-C62
 1.4 with sigma of 0.02
 C57-N2
 1.35 with sigma of 0.02
3. Rigid body (RIGU) restrains
 P1, Mo6, O11, O22, O14, O16, O12, O4, O3, Mo5, Mo2, O1, O2, O13, O21, O10, O9,
  O18, O7, O6, O15, Mo1, Mo3, Mo4, O17, O5, O19, O8, O20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C64, C49, N1, C56, C55, C50, C54, O23, H56, H55A, H55B, H55C, H50, C51, H54,
 C53, C52, H51, H52, H53, C57, O24, N2, C63, C58, C62, C59, C61, C60
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: O4(0.5) O2(0.5) O3(0.5) O24(0.5) C58(0.5) H58(0.5) C57(0.5)
 C62(0.5) H62(0.5) C61(0.5) H61(0.5) C60(0.5) H60(0.5) C59(0.5) H59(0.5)
 O1(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5) C64(0.5) H64(0.5) N2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C26(H26), C45(H45), C30(H30), C27(H27), C36(H36), C23(H23),
 C32(H32), C28(H28), C33(H33), C34(H34), C8(H8), C24(H24), C48(H48), C6(H6),
 C14(H14), C46(H46), C4(H4), C42(H42), C22(H22), C15(H15), C5(H5), C41(H41),
 C20(H20), C47(H47), C38(H38), C2(H2), C29(H29), C40(H40), C10(H10), C18(H18),
 C3(H3), C11(H11), C39(H39), C16(H16), C12(H12), C9(H9), C35(H35), C52(H52),
 C51(H51), C50(H50), C54(H54), C53(H53), C17(H17), C56(H56), C21(H21), C58(H58),
  C62(H62), C61(H61), C60(H60), C59(H59), C64(H64)
5.b Fitted hexagon refined as free rotating group:
 C52(C51,C50,C49,C54,C53), C58(C57,C62,C61,C60,C59)
5.c Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_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
Mo6 Mo 0.13055(7) 0.74758(5) 0.43248(5) 0.0348(2) Uani 1 1 d . . . . .
Mo1 Mo 0.14130(6) 1.15437(6) 0.42808(5) 0.0337(2) Uani 1 1 d . . . . .
Mo5 Mo -0.05915(6) 0.90291(6) 0.34873(5) 0.0348(2) Uani 1 1 d . . . . .
Mo3 Mo 0.10459(6) 1.03816(6) 0.27265(5) 0.0357(2) Uani 1 1 d . . . . .
Mo4 Mo -0.17115(6) 1.15795(6) 0.40119(6) 0.0368(2) Uani 1 1 d . . . . .
Mo2 Mo 0.27754(6) 0.89901(6) 0.37700(5) 0.0364(2) Uani 1 1 d . . . . .
P1 P 0.000000 1.000000 0.500000 0.0293(7) Uani 1 2 d S . P . .
P3 P 0.6580(2) 0.68189(18) 0.47286(17) 0.0377(6) Uani 1 1 d . . . . .
P2 P 0.1405(2) 0.54905(19) 0.06750(17) 0.0409(6) Uani 1 1 d . . . . .
O20 O -0.2536(5) 1.2290(5) 0.3557(5) 0.0476(17) Uani 1 1 d . . . . .
O18 O 0.4067(5) 0.8482(5) 0.3176(5) 0.0511(18) Uani 1 1 d . . . . .
O13 O -0.1372(5) 0.8680(6) 0.4546(5) 0.061(2) Uani 1 1 d . . . . .
O11 O 0.0635(6) 0.7937(6) 0.3568(5) 0.062(2) Uani 1 1 d . . . . .
O22 O 0.1909(6) 0.6280(5) 0.4036(5) 0.060(2) Uani 1 1 d . . . . .
O19 O 0.1518(6) 1.0602(5) 0.1673(4) 0.0534(18) Uani 1 1 d . . . . .
O14 O 0.2374(7) 0.7908(7) 0.3713(5) 0.069(2) Uani 1 1 d . . . . .
O7 O 0.2226(6) 0.9446(5) 0.2849(5) 0.0573(19) Uani 1 1 d . . . . .
O16 O 0.1621(7) 0.7533(7) 0.5361(5) 0.071(2) Uani 1 1 d . . . . .
O12 O -0.0034(6) 0.7557(6) 0.5226(5) 0.064(2) Uani 1 1 d . . . . .
O6 O 0.2563(7) 1.0260(5) 0.3991(6) 0.069(2) Uani 1 1 d . . . . .
O21 O -0.0800(6) 0.8517(6) 0.2767(5) 0.0535(18) Uani 1 1 d . . . . .
O8 O -0.0415(6) 1.1356(5) 0.3116(7) 0.075(3) Uani 1 1 d . . . . .
O5 O 0.1257(7) 1.1331(5) 0.3266(5) 0.067(2) Uani 1 1 d . . . . .
O15 O 0.2714(7) 0.8655(7) 0.4890(5) 0.067(2) Uani 1 1 d . . . . .
O10 O 0.0491(6) 0.9467(5) 0.2703(6) 0.067(2) Uani 1 1 d . . . . .
O9 O -0.1548(6) 1.0293(5) 0.3657(6) 0.072(2) Uani 1 1 d . . . . .
O17 O 0.2094(6) 1.2259(6) 0.3952(6) 0.067(2) Uani 1 1 d . . . . .
C43 C 0.7991(7) 0.6184(7) 0.4338(6) 0.038(2) Uani 1 1 d . . . . .
C31 C 0.6311(8) 0.8014(7) 0.4373(7) 0.041(2) Uani 1 1 d . . . . .
C44 C 0.8634(8) 0.6644(7) 0.3812(6) 0.042(2) Uani 1 1 d . . . . .
H44 H 0.833485 0.726573 0.365026 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6011(8) 0.6853(7) 0.5906(6) 0.040(2) Uani 1 1 d . . . . .
C26 C 0.4984(8) 0.6689(7) 0.4364(6) 0.042(2) Uani 1 1 d . . . . .
H26 H 0.462538 0.734522 0.455401 0.051 Uiso 1 1 calc R U . . .
C45 C 0.9724(8) 0.6182(7) 0.3524(7) 0.047(2) Uani 1 1 d . . . . .
H45 H 1.015853 0.649097 0.316984 0.057 Uiso 1 1 calc R U . . .
C30 C 0.6506(8) 0.5233(7) 0.4037(7) 0.047(2) Uani 1 1 d . . . . .
H30 H 0.718797 0.488354 0.400691 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2155(8) 0.5873(7) 0.1096(6) 0.042(2) Uani 1 1 d . . . . .
C25 C 0.6016(8) 0.6212(7) 0.4316(6) 0.041(2) Uani 1 1 d . . . . .
C27 C 0.4485(9) 0.6209(8) 0.4135(7) 0.052(3) Uani 1 1 d . . . . .
H27 H 0.379645 0.653873 0.417288 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2310(8) 0.4766(7) -0.0320(6) 0.044(2) Uani 1 1 d . . . . .
C36 C 0.6175(10) 0.8235(9) 0.3583(8) 0.061(3) Uani 1 1 d . . . . .
H36 H 0.611969 0.778201 0.327627 0.073 Uiso 1 1 calc R U . . .
N1 N 0.5249(9) 0.8417(8) 0.0405(8) 0.074(3) Uani 1 1 d . . . . .
C13 C 0.0423(9) 0.6538(7) 0.0475(7) 0.049(3) Uani 1 1 d . . . . .
C23 C 0.2365(10) 0.7086(9) 0.1772(8) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.211623 0.772317 0.199719 0.072 Uiso 1 1 calc R U . . .
C32 C 0.6379(7) 0.8715(7) 0.4824(8) 0.046(2) Uani 1 1 d . . . . .
H32 H 0.645131 0.858623 0.535728 0.055 Uiso 1 1 calc R U . . .
C1 C 0.0799(9) 0.4760(7) 0.1418(6) 0.047(2) Uani 1 1 d . . . . .
C28 C 0.5009(9) 0.5245(9) 0.3853(7) 0.054(3) Uani 1 1 d . . . . .
H28 H 0.467608 0.491874 0.369695 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6339(8) 0.9592(8) 0.4485(9) 0.059(3) Uani 1 1 d . . . . .
H33 H 0.639268 1.005292 0.478328 0.071 Uiso 1 1 calc R U . . .
C34 C 0.6220(10) 0.9788(8) 0.3710(10) 0.070(4) Uani 1 1 d . . . . .
H34 H 0.620473 1.038018 0.347842 0.084 Uiso 1 1 calc R U . . .
C8 C 0.2245(9) 0.3924(8) -0.0543(7) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.170454 0.373454 -0.017550 0.063 Uiso 1 1 calc R U . . .
C24 C 0.1781(9) 0.6807(8) 0.1451(7) 0.052(3) Uani 1 1 d . . . . .
H24 H 0.112932 0.725413 0.147505 0.063 Uiso 1 1 calc R U . . .
C48 C 0.8427(9) 0.5259(7) 0.4587(7) 0.050(3) Uani 1 1 d . . . . .
H48 H 0.799376 0.495760 0.495702 0.060 Uiso 1 1 calc R U . . .
C6 C 0.1447(11) 0.3942(9) 0.1684(8) 0.064(3) Uani 1 1 d . . . . .
H6 H 0.216404 0.380865 0.149430 0.077 Uiso 1 1 calc R U . . .
C14 C -0.0414(9) 0.7161(8) 0.1169(9) 0.062(3) Uani 1 1 d . . . . .
H14 H -0.049863 0.702023 0.174340 0.075 Uiso 1 1 calc R U . . .
C46 C 1.0158(9) 0.5252(8) 0.3771(8) 0.055(3) Uani 1 1 d . . . . .
H46 H 1.088609 0.493971 0.359275 0.066 Uiso 1 1 calc R U . . .
C4 C -0.0032(15) 0.3519(12) 0.2499(9) 0.088(5) Uani 1 1 d . . . . .
H4 H -0.030798 0.309687 0.285610 0.106 Uiso 1 1 calc R U . . .
C42 C 0.4915(9) 0.7192(8) 0.6334(7) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.449692 0.741404 0.600907 0.065 Uiso 1 1 calc R U . . .
O23 O 0.5909(9) 0.7171(8) -0.0593(8) 0.105(4) Uani 1 1 d . . . . .
C22 C 0.3316(11) 0.6419(9) 0.1757(9) 0.067(3) Uani 1 1 d . . . . .
H22 H 0.368051 0.659207 0.201697 0.081 Uiso 1 1 calc R U . . .
O4 O 0.1022(10) 0.9084(9) 0.4819(8) 0.039(2) Uani 0.5 1 d . . P . .
C15 C -0.1127(11) 0.7999(9) 0.0993(11) 0.076(4) Uani 1 1 d . . . . .
H15 H -0.169248 0.841953 0.145584 0.092 Uiso 1 1 calc R U . . .
C5 C 0.1027(14) 0.3337(10) 0.2223(9) 0.080(4) Uani 1 1 d . . . . .
H5 H 0.146016 0.279753 0.240460 0.096 Uiso 1 1 calc R U . . .
C41 C 0.4445(10) 0.7204(9) 0.7225(8) 0.065(3) Uani 1 1 d . . . . .
H41 H 0.371472 0.741921 0.750481 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3144(10) 0.5206(9) 0.1042(9) 0.065(3) Uani 1 1 d . . . . .
H20 H 0.340602 0.457606 0.079547 0.078 Uiso 1 1 calc R U . . .
C47 C 0.9507(9) 0.4791(8) 0.4281(8) 0.057(3) Uani 1 1 d . . . . .
H47 H 0.980333 0.415643 0.441965 0.069 Uiso 1 1 calc R U . . .
C38 C 0.6615(9) 0.6559(9) 0.6400(8) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.734663 0.634474 0.613140 0.069 Uiso 1 1 calc R U . . .
C2 C -0.0259(9) 0.4930(8) 0.1673(7) 0.056(3) Uani 1 1 d . . . . .
H2 H -0.068779 0.544432 0.146481 0.067 Uiso 1 1 calc R U . . .
C29 C 0.5999(10) 0.4766(7) 0.3801(7) 0.054(3) Uani 1 1 d . . . . .
H29 H 0.634971 0.411086 0.360284 0.065 Uiso 1 1 calc R U . . .
C40 C 0.5065(10) 0.6895(9) 0.7699(8) 0.066(3) Uani 1 1 d . . . . .
H40 H 0.475414 0.689980 0.830505 0.079 Uiso 1 1 calc R U . . .
C10 C 0.3784(11) 0.3629(11) -0.1850(9) 0.078(4) Uani 1 1 d . . . . .
H10 H 0.430879 0.322283 -0.233990 0.094 Uiso 1 1 calc R U . . .
C18 C 0.0540(10) 0.6766(8) -0.0378(8) 0.059(3) Uani 1 1 d . . . . .
H18 H 0.111049 0.636013 -0.084757 0.071 Uiso 1 1 calc R U . . .
C3 C -0.0673(12) 0.4314(11) 0.2249(9) 0.077(4) Uani 1 1 d . . . . .
H3 H -0.139276 0.445192 0.246251 0.092 Uiso 1 1 calc R U . . .
C11 C 0.3822(12) 0.4496(11) -0.1671(8) 0.079(4) Uani 1 1 d . . . . .
H11 H 0.433233 0.470270 -0.206922 0.095 Uiso 1 1 calc R U . . .
C39 C 0.6124(11) 0.6584(11) 0.7296(8) 0.073(4) Uani 1 1 d . . . . .
H39 H 0.653158 0.638281 0.763005 0.088 Uiso 1 1 calc R U . . .
C16 C -0.1012(11) 0.8213(9) 0.0164(11) 0.079(4) Uani 1 1 d . . . . .
H16 H -0.149360 0.878298 0.006289 0.095 Uiso 1 1 calc R U . . .
C12 C 0.3104(10) 0.5055(10) -0.0901(7) 0.064(3) Uani 1 1 d . . . . .
H12 H 0.314928 0.562333 -0.076927 0.077 Uiso 1 1 calc R U . . .
C9 C 0.2986(11) 0.3369(9) -0.1315(8) 0.067(3) Uani 1 1 d . . . . .
H9 H 0.293360 0.281195 -0.146545 0.081 Uiso 1 1 calc R U . . .
C35 C 0.6124(12) 0.9118(11) 0.3266(11) 0.088(5) Uani 1 1 d . . . . .
H35 H 0.602277 0.926927 0.274575 0.106 Uiso 1 1 calc R U . . .
C52 C 0.5518(11) 1.0681(7) 0.1482(8) 0.110(5) Uani 1 1 d G . . . .
H52 H 0.557511 1.118119 0.172796 0.132 Uiso 1 1 calc R U . . .
C51 C 0.6355(8) 1.0109(9) 0.0753(9) 0.142(8) Uani 1 1 d G . . . .
H51 H 0.697312 1.022682 0.051016 0.171 Uiso 1 1 calc R U . . .
C50 C 0.6270(7) 0.9362(8) 0.0386(6) 0.117(6) Uani 1 1 d G . . . .
H50 H 0.683028 0.897916 -0.010242 0.141 Uiso 1 1 calc R U . . .
C49 C 0.5347(8) 0.9186(6) 0.0748(6) 0.066(3) Uani 1 1 d G . . . .
C54 C 0.4509(7) 0.9758(7) 0.1478(6) 0.088(4) Uani 1 1 d G . . . .
H54 H 0.389141 0.964022 0.172059 0.106 Uiso 1 1 calc R U . . .
C53 C 0.4595(9) 1.0505(7) 0.1845(6) 0.107(5) Uani 1 1 d G . . . .
H53 H 0.403423 1.088789 0.233318 0.128 Uiso 1 1 calc R U . . .
C17 C -0.0198(13) 0.7604(10) -0.0529(11) 0.082(4) Uani 1 1 d . . . . .
H17 H -0.013755 0.774880 -0.109811 0.099 Uiso 1 1 calc R U . . .
C56 C 0.5945(13) 0.7872(10) -0.0283(10) 0.084(4) Uani 1 1 d . . . . .
H56 H 0.653853 0.801805 -0.058278 0.101 Uiso 1 1 calc R U . . .
C21 C 0.3737(13) 0.5495(13) 0.1361(13) 0.104(6) Uani 1 1 d . . . . .
H21 H 0.440869 0.506688 0.130706 0.125 Uiso 1 1 calc R U . . .
C55 C 0.4290(18) 0.821(2) 0.0841(15) 0.185(12) Uani 1 1 d . . . . .
H55A H 0.410459 0.822711 0.146265 0.277 Uiso 1 1 calc R U . . .
H55B H 0.441828 0.757478 0.063243 0.277 Uiso 1 1 calc R U . . .
H55C H 0.372167 0.868834 0.071375 0.277 Uiso 1 1 calc R U . . .
O2 O -0.0221(9) 1.0153(8) 0.4136(8) 0.036(2) Uani 0.5 1 d . . P . .
O3 O -0.0118(10) 0.9120(8) 0.4766(8) 0.035(2) Uani 0.5 1 d . . P . .
O24 O 0.252(2) 0.7734(17) 0.9245(16) 0.118(8) Uani 0.5 1 d . . P A -1
C58 C -0.0083(15) 1.0019(17) 1.0774(12) 0.088(8) Uani 0.5 1 d DG . P A -1
H58 H 0.038591 0.966313 1.103310 0.106 Uiso 0.5 1 calc R U P A -1
C57 C 0.0211(12) 0.9882(16) 0.9878(12) 0.063(4) Uani 0.5 1 d DG . P A -1
C62 C -0.0489(16) 1.0413(16) 0.9491(9) 0.075(6) Uani 0.5 1 d DG . P A -1
H62 H -0.029242 1.032158 0.889118 0.090 Uiso 0.5 1 calc R U P A -1
C61 C -0.1483(14) 1.1082(15) 1.0000(15) 0.098(10) Uani 0.5 1 d G . P A -1
H61 H -0.195200 1.143757 0.974144 0.118 Uiso 0.5 1 calc R U P A -1
C60 C -0.1777(13) 1.1219(16) 1.0897(14) 0.101(10) Uani 0.5 1 d G . P A -1
H60 H -0.244265 1.166636 1.123754 0.121 Uiso 0.5 1 calc R U P A -1
C59 C -0.1077(17) 1.0687(17) 1.1284(9) 0.090(8) Uani 0.5 1 d DG . P A -1
H59 H -0.127371 1.077915 1.188338 0.108 Uiso 0.5 1 calc R U P A -1
O1 O 0.0927(10) 1.0177(9) 0.4269(8) 0.038(2) Uani 0.5 1 d . . P . .
C63 C 0.168(3) 0.928(3) 0.8458(19) 0.102(12) Uani 0.5 1 d . . P A -1
H63A H 0.152089 0.889706 0.814224 0.153 Uiso 0.5 1 calc R U P A -1
H63B H 0.243046 0.903813 0.829612 0.153 Uiso 0.5 1 calc R U P A -1
H63C H 0.143355 0.994649 0.831794 0.153 Uiso 0.5 1 calc R U P A -1
C64 C 0.168(3) 0.842(2) 0.964(2) 0.081(8) Uani 0.5 1 d . . P A -1
H64 H 0.135879 0.836557 1.023903 0.097 Uiso 0.5 1 calc R U P A -1
N2 N 0.1188(15) 0.9227(16) 0.9347(14) 0.079(6) Uani 0.5 1 d D . P A -1


_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
Mo6 O11 1.834(7) . ?
Mo6 O22 1.674(7) . ?
Mo6 O14 1.845(8) . ?
Mo6 O16 1.975(7) . ?
Mo6 O12 1.936(7) . ?
Mo6 O4 2.435(12) . ?
Mo6 O3 2.478(12) . ?
Mo1 O13 1.932(7) 2_576 ?
Mo1 O12 1.855(8) 2_576 ?
Mo1 O6 1.955(7) . ?
Mo1 O5 1.863(7) . ?
Mo1 O17 1.668(7) . ?
Mo1 O3 2.458(12) 2_576 ?
Mo1 O1 2.424(12) . ?
Mo5 O13 1.853(7) . ?
Mo5 O11 1.967(7) . ?
Mo5 O21 1.663(7) . ?
Mo5 O10 1.938(7) . ?
Mo5 O9 1.836(7) . ?
Mo5 O2 2.409(12) . ?
Mo5 O3 2.521(12) . ?
Mo3 O19 1.671(7) . ?
Mo3 O7 1.849(7) . ?
Mo3 O8 1.972(7) . ?
Mo3 O5 1.928(7) . ?
Mo3 O10 1.864(7) . ?
Mo3 O2 2.466(12) . ?
Mo3 O1 2.503(13) . ?
Mo4 O20 1.671(6) . ?
Mo4 O16 1.834(8) 2_576 ?
Mo4 O8 1.845(8) . ?
Mo4 O15 1.962(7) 2_576 ?
Mo4 O9 1.958(8) . ?
Mo4 O4 2.504(12) 2_576 ?
Mo4 O2 2.478(11) . ?
Mo2 O18 1.664(7) . ?
Mo2 O14 1.953(8) . ?
Mo2 O7 1.964(7) . ?
Mo2 O6 1.845(8) . ?
Mo2 O15 1.863(7) . ?
Mo2 O4 2.467(13) . ?
Mo2 O1 2.473(12) . ?
P1 O4 1.544(12) . ?
P1 O4 1.544(12) 2_576 ?
P1 O2 1.577(12) . ?
P1 O2 1.577(12) 2_576 ?
P1 O3 1.497(11) . ?
P1 O3 1.497(11) 2_576 ?
P1 O1 1.539(12) . ?
P1 O1 1.539(12) 2_576 ?
P3 C43 1.802(10) . ?
P3 C31 1.774(9) . ?
P3 C37 1.801(10) . ?
P3 C25 1.777(9) . ?
P2 C19 1.805(10) . ?
P2 C7 1.780(10) . ?
P2 C13 1.794(10) . ?
P2 C1 1.786(11) . ?
C43 C44 1.380(13) . ?
C43 C48 1.386(13) . ?
C31 C36 1.400(14) . ?
C31 C32 1.399(14) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(14) . ?
C37 C42 1.396(14) . ?
C37 C38 1.375(14) . ?
C26 H26 0.9300 . ?
C26 C25 1.396(13) . ?
C26 C27 1.379(14) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(15) . ?
C30 H30 0.9300 . ?
C30 C25 1.385(14) . ?
C30 C29 1.380(15) . ?
C19 C24 1.375(14) . ?
C19 C20 1.397(15) . ?
C27 H27 0.9300 . ?
C27 C28 1.367(15) . ?
C7 C8 1.392(14) . ?
C7 C12 1.397(15) . ?
C36 H36 0.9300 . ?
C36 C35 1.362(17) . ?
N1 C49 1.408(13) . ?
N1 C56 1.277(17) . ?
N1 C55 1.47(2) . ?
C13 C14 1.385(15) . ?
C13 C18 1.390(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(16) . ?
C23 C22 1.374(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(15) . ?
C1 C6 1.396(15) . ?
C1 C2 1.385(15) . ?
C28 H28 0.9300 . ?
C28 C29 1.338(16) . ?
C33 H33 0.9300 . ?
C33 C34 1.360(18) . ?
C34 H34 0.9300 . ?
C34 C35 1.38(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(15) . ?
C24 H24 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.375(15) . ?
C6 H6 0.9300 . ?
C6 C5 1.368(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(17) . ?
C46 H46 0.9300 . ?
C46 C47 1.381(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.38(2) . ?
C4 C3 1.36(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.368(16) . ?
O23 C56 1.236(17) . ?
C22 H22 0.9300 . ?
C22 C21 1.38(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.35(2) . ?
C5 H5 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.367(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(18) . ?
C47 H47 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.376(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.405(17) . ?
C29 H29 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.347(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(19) . ?
C10 C9 1.352(18) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(16) . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.381(17) . ?
C39 H39 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.37(2) . ?
C12 H12 0.9300 . ?
C9 H9 0.9300 . ?
C35 H35 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.3900 . ?
C52 C53 1.3900 . ?
C51 H51 0.9300 . ?
C51 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C49 1.3900 . ?
C49 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C53 1.3900 . ?
C53 H53 0.9300 . ?
C17 H17 0.9300 . ?
C56 H56 0.9300 . ?
C21 H21 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
O24 C64 1.24(4) . ?
C58 H58 0.9300 . ?
C58 C57 1.3900 . ?
C58 C59 1.3900 . ?
C57 C62 1.3900 . ?
C57 N2 1.378(17) . ?
C62 H62 0.9300 . ?
C62 C61 1.3900 . ?
C61 H61 0.9300 . ?
C61 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C59 1.3900 . ?
C59 H59 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 N2 1.38(3) . ?
C64 H64 0.9300 . ?
C64 N2 1.31(3) . ?

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
O11 Mo6 O14 93.6(4) . . ?
O11 Mo6 O16 155.9(4) . . ?
O11 Mo6 O12 88.6(3) . . ?
O11 Mo6 O4 94.3(4) . . ?
O11 Mo6 O3 65.2(4) . . ?
O22 Mo6 O11 102.8(4) . . ?
O22 Mo6 O14 101.9(4) . . ?
O22 Mo6 O16 100.7(4) . . ?
O22 Mo6 O12 101.5(4) . . ?
O22 Mo6 O4 159.0(4) . . ?
O22 Mo6 O3 159.7(4) . . ?
O14 Mo6 O16 86.8(3) . . ?
O14 Mo6 O12 155.4(4) . . ?
O14 Mo6 O4 64.5(4) . . ?
O14 Mo6 O3 95.4(4) . . ?
O16 Mo6 O4 64.2(4) . . ?
O16 Mo6 O3 90.8(4) . . ?
O12 Mo6 O16 81.5(3) . . ?
O12 Mo6 O4 91.0(4) . . ?
O12 Mo6 O3 63.4(4) . . ?
O4 Mo6 O3 40.9(4) . . ?
O13 Mo1 O6 83.5(3) 2_576 . ?
O13 Mo1 O3 63.9(4) 2_576 2_576 ?
O13 Mo1 O1 90.9(4) 2_576 . ?
O12 Mo1 O13 88.0(3) 2_576 2_576 ?
O12 Mo1 O6 156.9(4) 2_576 . ?
O12 Mo1 O5 92.3(4) 2_576 . ?
O12 Mo1 O3 64.8(4) 2_576 2_576 ?
O12 Mo1 O1 94.9(4) 2_576 . ?
O6 Mo1 O3 92.3(4) . 2_576 ?
O6 Mo1 O1 63.9(4) . . ?
O5 Mo1 O13 155.8(4) . 2_576 ?
O5 Mo1 O6 86.9(3) . . ?
O5 Mo1 O3 94.4(4) . 2_576 ?
O5 Mo1 O1 64.9(4) . . ?
O17 Mo1 O13 101.7(4) . 2_576 ?
O17 Mo1 O12 102.1(4) . 2_576 ?
O17 Mo1 O6 100.6(4) . . ?
O17 Mo1 O5 101.9(4) . . ?
O17 Mo1 O3 159.6(4) . 2_576 ?
O17 Mo1 O1 159.1(4) . . ?
O1 Mo1 O3 41.1(4) . 2_576 ?
O13 Mo5 O11 85.8(3) . . ?
O13 Mo5 O10 155.6(4) . . ?
O13 Mo5 O2 94.9(4) . . ?
O13 Mo5 O3 63.4(4) . . ?
O11 Mo5 O2 90.9(4) . . ?
O11 Mo5 O3 62.8(4) . . ?
O21 Mo5 O13 102.7(4) . . ?
O21 Mo5 O11 99.5(4) . . ?
O21 Mo5 O10 100.3(4) . . ?
O21 Mo5 O9 103.8(4) . . ?
O21 Mo5 O2 160.1(4) . . ?
O21 Mo5 O3 156.9(4) . . ?
O10 Mo5 O11 82.5(3) . . ?
O10 Mo5 O2 64.0(4) . . ?
O10 Mo5 O3 92.3(4) . . ?
O9 Mo5 O13 93.8(4) . . ?
O9 Mo5 O11 156.2(4) . . ?
O9 Mo5 O10 88.5(3) . . ?
O9 Mo5 O2 65.4(4) . . ?
O9 Mo5 O3 95.7(4) . . ?
O2 Mo5 O3 42.2(4) . . ?
O19 Mo3 O7 102.5(4) . . ?
O19 Mo3 O8 100.5(4) . . ?
O19 Mo3 O5 101.1(4) . . ?
O19 Mo3 O10 102.5(4) . . ?
O19 Mo3 O2 158.3(4) . . ?
O19 Mo3 O1 158.2(4) . . ?
O7 Mo3 O8 156.6(4) . . ?
O7 Mo3 O5 88.2(3) . . ?
O7 Mo3 O10 92.5(3) . . ?
O7 Mo3 O2 95.1(4) . . ?
O7 Mo3 O1 64.9(4) . . ?
O8 Mo3 O2 63.6(4) . . ?
O8 Mo3 O1 91.9(4) . . ?
O5 Mo3 O8 83.2(4) . . ?
O5 Mo3 O2 92.0(4) . . ?
O5 Mo3 O1 62.4(4) . . ?
O10 Mo3 O8 86.6(3) . . ?
O10 Mo3 O5 155.6(4) . . ?
O10 Mo3 O2 63.7(4) . . ?
O10 Mo3 O1 96.0(4) . . ?
O2 Mo3 O1 43.1(4) . . ?
O20 Mo4 O16 102.4(4) . 2_576 ?
O20 Mo4 O8 101.6(4) . . ?
O20 Mo4 O15 100.7(4) . 2_576 ?
O20 Mo4 O9 100.4(4) . . ?
O20 Mo4 O4 158.5(4) . 2_576 ?
O20 Mo4 O2 157.4(4) . . ?
O16 Mo4 O8 94.3(4) 2_576 . ?
O16 Mo4 O15 88.1(3) 2_576 2_576 ?
O16 Mo4 O9 156.4(4) 2_576 . ?
O16 Mo4 O4 64.3(4) 2_576 2_576 ?
O16 Mo4 O2 96.7(4) 2_576 . ?
O8 Mo4 O15 156.5(4) . 2_576 ?
O8 Mo4 O9 86.8(3) . . ?
O8 Mo4 O4 96.4(4) . 2_576 ?
O8 Mo4 O2 64.8(4) . . ?
O15 Mo4 O4 63.7(4) 2_576 2_576 ?
O15 Mo4 O2 91.7(4) 2_576 . ?
O9 Mo4 O15 81.9(3) . 2_576 ?
O9 Mo4 O4 92.1(4) . 2_576 ?
O9 Mo4 O2 62.4(4) . . ?
O2 Mo4 O4 43.6(4) . 2_576 ?
O18 Mo2 O14 99.8(4) . . ?
O18 Mo2 O7 101.1(3) . . ?
O18 Mo2 O6 103.1(4) . . ?
O18 Mo2 O15 101.6(4) . . ?
O18 Mo2 O4 157.5(4) . . ?
O18 Mo2 O1 159.7(4) . . ?
O14 Mo2 O7 82.6(3) . . ?
O14 Mo2 O4 62.5(4) . . ?
O14 Mo2 O1 92.4(4) . . ?
O7 Mo2 O4 90.9(4) . . ?
O7 Mo2 O1 64.3(4) . . ?
O6 Mo2 O14 156.5(4) . . ?
O6 Mo2 O7 87.8(3) . . ?
O6 Mo2 O15 93.2(4) . . ?
O6 Mo2 O4 96.4(4) . . ?
O6 Mo2 O1 64.1(4) . . ?
O15 Mo2 O14 87.4(3) . . ?
O15 Mo2 O7 156.4(4) . . ?
O15 Mo2 O4 65.6(4) . . ?
O15 Mo2 O1 95.0(4) . . ?
O4 Mo2 O1 42.3(4) . . ?
O4 P1 O4 180.0 2_576 . ?
O4 P1 O2 107.3(6) . . ?
O4 P1 O2 72.7(6) 2_576 . ?
O4 P1 O2 107.3(6) 2_576 2_576 ?
O4 P1 O2 72.7(6) . 2_576 ?
O2 P1 O2 180.0 2_576 . ?
O3 P1 O4 68.8(7) . . ?
O3 P1 O4 111.2(7) . 2_576 ?
O3 P1 O4 111.2(7) 2_576 . ?
O3 P1 O4 68.8(7) 2_576 2_576 ?
O3 P1 O2 109.3(6) 2_576 . ?
O3 P1 O2 109.3(6) . 2_576 ?
O3 P1 O2 70.7(6) 2_576 2_576 ?
O3 P1 O2 70.7(6) . . ?
O3 P1 O3 180.0 . 2_576 ?
O3 P1 O1 68.7(6) 2_576 . ?
O3 P1 O1 68.7(6) . 2_576 ?
O3 P1 O1 111.3(6) 2_576 2_576 ?
O3 P1 O1 111.3(6) . . ?
O1 P1 O4 109.3(7) 2_576 . ?
O1 P1 O4 70.7(7) . . ?
O1 P1 O4 70.7(7) 2_576 2_576 ?
O1 P1 O4 109.3(7) . 2_576 ?
O1 P1 O2 71.7(7) . . ?
O1 P1 O2 108.3(7) 2_576 . ?
O1 P1 O2 71.7(7) 2_576 2_576 ?
O1 P1 O2 108.3(7) . 2_576 ?
O1 P1 O1 180.0 2_576 . ?
C31 P3 C43 108.0(5) . . ?
C31 P3 C37 110.7(5) . . ?
C31 P3 C25 110.0(5) . . ?
C37 P3 C43 109.6(5) . . ?
C25 P3 C43 110.8(5) . . ?
C25 P3 C37 107.7(4) . . ?
C7 P2 C19 107.2(5) . . ?
C7 P2 C13 110.3(5) . . ?
C7 P2 C1 108.3(5) . . ?
C13 P2 C19 109.7(5) . . ?
C1 P2 C19 111.0(5) . . ?
C1 P2 C13 110.4(5) . . ?
Mo5 O13 Mo1 140.8(4) . 2_576 ?
Mo6 O11 Mo5 140.1(4) . . ?
Mo6 O14 Mo2 139.4(5) . . ?
Mo3 O7 Mo2 138.5(4) . . ?
Mo4 O16 Mo6 138.7(5) 2_576 . ?
Mo1 O12 Mo6 138.8(4) 2_576 . ?
Mo2 O6 Mo1 138.5(5) . . ?
Mo4 O8 Mo3 138.8(5) . . ?
Mo1 O5 Mo3 139.6(5) . . ?
Mo2 O15 Mo4 138.2(4) . 2_576 ?
Mo3 O10 Mo5 138.2(5) . . ?
Mo5 O9 Mo4 138.6(5) . . ?
C44 C43 P3 119.2(7) . . ?
C44 C43 C48 120.4(9) . . ?
C48 C43 P3 120.4(8) . . ?
C36 C31 P3 121.2(8) . . ?
C32 C31 P3 119.4(8) . . ?
C32 C31 C36 118.8(9) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(9) . . ?
C45 C44 H44 119.8 . . ?
C42 C37 P3 118.7(8) . . ?
C38 C37 P3 122.6(8) . . ?
C38 C37 C42 118.7(10) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C27 C26 C25 121.5(10) . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 119.1(10) . . ?
C46 C45 H45 120.5 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C25 121.2(10) . . ?
C24 C19 P2 121.4(8) . . ?
C24 C19 C20 119.8(10) . . ?
C20 C19 P2 118.7(8) . . ?
C26 C25 P3 120.1(8) . . ?
C30 C25 P3 123.0(8) . . ?
C30 C25 C26 116.5(9) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5(10) . . ?
C28 C27 H27 120.3 . . ?
C8 C7 P2 122.1(8) . . ?
C8 C7 C12 118.8(10) . . ?
C12 C7 P2 119.1(8) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.7(13) . . ?
C35 C36 H36 120.1 . . ?
C49 N1 C55 119.8(13) . . ?
C56 N1 C49 124.4(13) . . ?
C56 N1 C55 115.9(15) . . ?
C14 C13 P2 120.1(9) . . ?
C14 C13 C18 119.6(11) . . ?
C18 C13 P2 120.1(9) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(11) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(11) . . ?
C33 C32 H32 119.9 . . ?
C6 C1 P2 117.8(9) . . ?
C2 C1 P2 122.3(9) . . ?
C2 C1 C6 119.6(11) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(10) . . ?
C29 C28 H28 119.8 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(11) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.7(11) . . ?
C35 C34 H34 119.6 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(12) . . ?
C9 C8 H8 120.0 . . ?
C19 C24 C23 120.6(11) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C43 C48 H48 120.4 . . ?
C47 C48 C43 119.3(10) . . ?
C47 C48 H48 120.4 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(13) . . ?
C5 C6 H6 120.0 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.9(13) . . ?
C15 C14 H14 120.5 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(10) . . ?
C47 C46 H46 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(13) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 C37 121.0(11) . . ?
C41 C42 H42 119.5 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.8(12) . . ?
C21 C22 H22 119.6 . . ?
Mo6 O4 Mo4 92.4(4) . 2_576 ?
Mo6 O4 Mo2 93.2(4) . . ?
Mo2 O4 Mo4 91.9(4) . 2_576 ?
P1 O4 Mo6 125.1(7) . . ?
P1 O4 Mo4 121.9(7) . 2_576 ?
P1 O4 Mo2 123.4(7) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(13) . . ?
C16 C15 H15 119.4 . . ?
C6 C5 C4 120.6(14) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C42 C41 H41 120.5 . . ?
C40 C41 C42 119.0(12) . . ?
C40 C41 H41 120.5 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(12) . . ?
C21 C20 H20 120.3 . . ?
C48 C47 C46 120.9(10) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.1(11) . . ?
C39 C38 H38 120.4 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(12) . . ?
C3 C2 H2 120.5 . . ?
C30 C29 H29 119.6 . . ?
C28 C29 C30 120.7(10) . . ?
C28 C29 H29 119.6 . . ?
C41 C40 H40 119.7 . . ?
C39 C40 C41 120.6(12) . . ?
C39 C40 H40 119.7 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(12) . . ?
C13 C18 H18 120.1 . . ?
C13 C18 C17 119.8(13) . . ?
C17 C18 H18 120.1 . . ?
C4 C3 C2 120.6(14) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(13) . . ?
C12 C11 H11 120.0 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.5(12) . . ?
C40 C39 H39 119.3 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(12) . . ?
C17 C16 H16 119.6 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(12) . . ?
C11 C12 H12 120.0 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(12) . . ?
C10 C9 H9 119.7 . . ?
C36 C35 C34 120.5(13) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 N1 121.2(8) . . ?
C54 C49 N1 118.8(8) . . ?
C54 C49 C50 120.0 . . ?
C49 C54 H54 120.0 . . ?
C49 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.6(14) . . ?
C16 C17 H17 120.2 . . ?
N1 C56 H56 116.7 . . ?
O23 C56 N1 126.6(17) . . ?
O23 C56 H56 116.7 . . ?
C22 C21 C20 119.5(14) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
N1 C55 H55A 109.5 . . ?
N1 C55 H55B 109.5 . . ?
N1 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Mo5 O2 Mo3 93.6(4) . . ?
Mo5 O2 Mo4 93.1(4) . . ?
Mo3 O2 Mo4 92.6(4) . . ?
P1 O2 Mo5 124.7(6) . . ?
P1 O2 Mo3 122.7(6) . . ?
P1 O2 Mo4 121.7(6) . . ?
Mo6 O3 Mo5 91.3(4) . . ?
Mo1 O3 Mo6 92.0(4) 2_576 . ?
Mo1 O3 Mo5 91.5(4) 2_576 . ?
P1 O3 Mo6 125.0(7) . . ?
P1 O3 Mo1 125.2(7) . 2_576 ?
P1 O3 Mo5 122.2(6) . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C57 C62 120.0 . . ?
N2 C57 C58 122.0(18) . . ?
N2 C57 C62 118.0(18) . . ?
C57 C62 H62 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
Mo1 O1 Mo3 92.5(4) . . ?
Mo1 O1 Mo2 93.1(4) . . ?
Mo2 O1 Mo3 91.6(4) . . ?
P1 O1 Mo1 124.9(7) . . ?
P1 O1 Mo3 122.4(7) . . ?
P1 O1 Mo2 123.4(7) . . ?
P1 O1 O3 54.5(5) . 2_576 ?
O3 O1 Mo1 70.5(6) 2_576 . ?
O3 O1 Mo3 133.6(8) 2_576 . ?
O3 O1 Mo2 130.8(8) 2_576 . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N2 C63 H63A 109.5 . . ?
N2 C63 H63B 109.5 . . ?
N2 C63 H63C 109.5 . . ?
O24 C64 H64 115.4 . . ?
O24 C64 N2 129(3) . . ?
N2 C64 H64 115.4 . . ?
C57 N2 C63 125(2) . . ?
C64 N2 C57 121(2) . . ?
C64 N2 C63 114(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P3 C43 C44 C45 178.0(8) . . . . ?
P3 C43 C48 C47 -179.8(9) . . . . ?
P3 C31 C36 C35 -170.4(11) . . . . ?
P3 C31 C32 C33 169.7(8) . . . . ?
P3 C37 C42 C41 177.9(9) . . . . ?
P3 C37 C38 C39 -178.5(10) . . . . ?
P2 C19 C24 C23 179.9(9) . . . . ?
P2 C19 C20 C21 179.6(12) . . . . ?
P2 C7 C8 C9 -178.2(9) . . . . ?
P2 C7 C12 C11 179.1(10) . . . . ?
P2 C13 C14 C15 176.0(9) . . . . ?
P2 C13 C18 C17 -177.0(10) . . . . ?
P2 C1 C6 C5 -177.2(10) . . . . ?
P2 C1 C2 C3 179.0(9) . . . . ?
O20 Mo4 O8 Mo3 -156.2(8) . . . . ?
O18 Mo2 O6 Mo1 156.2(7) . . . . ?
O18 Mo2 O15 Mo4 -152.2(7) . . . 2_576 ?
O13 Mo1 O5 Mo3 -12.5(14) 2_576 . . . ?
O13 Mo5 O9 Mo4 101.6(8) . . . . ?
O11 Mo6 O14 Mo2 100.1(7) . . . . ?
O11 Mo5 O13 Mo1 54.4(7) . . . 2_576 ?
O11 Mo5 O9 Mo4 13.5(14) . . . . ?
O22 Mo6 O11 Mo5 154.3(7) . . . . ?
O22 Mo6 O14 Mo2 -156.0(7) . . . . ?
O19 Mo3 O7 Mo2 152.2(7) . . . . ?
O19 Mo3 O10 Mo5 -154.2(7) . . . . ?
O14 Mo6 O11 Mo5 -102.6(8) . . . . ?
O14 Mo2 O6 Mo1 -10.3(14) . . . . ?
O14 Mo2 O15 Mo4 -52.7(8) . . . 2_576 ?
O7 Mo3 O10 Mo5 102.5(7) . . . . ?
O7 Mo2 O6 Mo1 55.3(7) . . . . ?
O7 Mo2 O15 Mo4 11.9(14) . . . 2_576 ?
O16 Mo6 O11 Mo5 -12.4(14) . . . . ?
O16 Mo6 O14 Mo2 -55.8(7) . . . . ?
O16 Mo4 O8 Mo3 100.1(8) 2_576 . . . ?
O12 Mo6 O11 Mo5 52.9(8) . . . . ?
O12 Mo6 O14 Mo2 5.6(14) . . . . ?
O12 Mo1 O5 Mo3 -102.6(8) 2_576 . . . ?
O6 Mo1 O5 Mo3 54.3(8) . . . . ?
O6 Mo2 O15 Mo4 103.8(8) . . . 2_576 ?
O21 Mo5 O13 Mo1 153.3(7) . . . 2_576 ?
O21 Mo5 O9 Mo4 -154.3(7) . . . . ?
O8 Mo3 O7 Mo2 -17.0(13) . . . . ?
O8 Mo3 O10 Mo5 -54.2(7) . . . . ?
O5 Mo3 O7 Mo2 51.3(7) . . . . ?
O5 Mo3 O10 Mo5 11.2(13) . . . . ?
O15 Mo4 O8 Mo3 5.0(15) 2_576 . . . ?
O15 Mo2 O6 Mo1 -101.1(7) . . . . ?
O10 Mo5 O13 Mo1 -6.9(13) . . . 2_576 ?
O10 Mo5 O9 Mo4 -54.1(8) . . . . ?
O10 Mo3 O7 Mo2 -104.3(7) . . . . ?
O9 Mo5 O13 Mo1 -101.7(7) . . . 2_576 ?
O9 Mo4 O8 Mo3 -56.2(8) . . . . ?
O17 Mo1 O5 Mo3 154.5(7) . . . . ?
C43 P3 C31 C36 92.2(10) . . . . ?
C43 P3 C31 C32 -78.9(9) . . . . ?
C43 P3 C37 C42 -171.2(8) . . . . ?
C43 P3 C37 C38 8.9(10) . . . . ?
C43 P3 C25 C26 -164.9(8) . . . . ?
C43 P3 C25 C30 23.1(10) . . . . ?
C43 C44 C45 C46 0.1(15) . . . . ?
C43 C48 C47 C46 3.6(17) . . . . ?
C31 P3 C43 C44 -3.6(9) . . . . ?
C31 P3 C43 C48 174.1(8) . . . . ?
C31 P3 C37 C42 69.8(9) . . . . ?
C31 P3 C37 C38 -110.1(9) . . . . ?
C31 P3 C25 C26 -45.5(9) . . . . ?
C31 P3 C25 C30 142.4(8) . . . . ?
C31 C36 C35 C34 1(2) . . . . ?
C31 C32 C33 C34 0.8(16) . . . . ?
C44 C43 C48 C47 -2.1(16) . . . . ?
C44 C45 C46 C47 1.4(16) . . . . ?
C37 P3 C43 C44 -124.3(8) . . . . ?
C37 P3 C43 C48 53.5(10) . . . . ?
C37 P3 C31 C36 -147.8(9) . . . . ?
C37 P3 C31 C32 41.1(9) . . . . ?
C37 P3 C25 C26 75.2(9) . . . . ?
C37 P3 C25 C30 -96.8(9) . . . . ?
C37 C42 C41 C40 1.3(19) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C26 C27 C28 C29 0.2(17) . . . . ?
C45 C46 C47 C48 -3.2(18) . . . . ?
C19 P2 C7 C8 139.7(9) . . . . ?
C19 P2 C7 C12 -41.0(10) . . . . ?
C19 P2 C13 C14 -67.7(10) . . . . ?
C19 P2 C13 C18 107.7(9) . . . . ?
C19 P2 C1 C6 -54.6(10) . . . . ?
C19 P2 C1 C2 131.1(9) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
C25 P3 C43 C44 117.0(8) . . . . ?
C25 P3 C43 C48 -65.3(10) . . . . ?
C25 P3 C31 C36 -28.9(11) . . . . ?
C25 P3 C31 C32 160.1(8) . . . . ?
C25 P3 C37 C42 -50.5(9) . . . . ?
C25 P3 C37 C38 129.6(9) . . . . ?
C25 C26 C27 C28 -0.2(16) . . . . ?
C25 C30 C29 C28 -1.4(17) . . . . ?
C27 C26 C25 P3 -173.1(8) . . . . ?
C27 C26 C25 C30 -0.6(15) . . . . ?
C27 C28 C29 C30 0.6(18) . . . . ?
C7 P2 C19 C24 138.1(9) . . . . ?
C7 P2 C19 C20 -40.6(10) . . . . ?
C7 P2 C13 C14 174.5(9) . . . . ?
C7 P2 C13 C18 -10.1(11) . . . . ?
C7 P2 C1 C6 62.7(10) . . . . ?
C7 P2 C1 C2 -111.6(9) . . . . ?
C7 C8 C9 C10 0.9(19) . . . . ?
C36 C31 C32 C33 -1.6(15) . . . . ?
N1 C49 C54 C53 178.2(9) . . . . ?
C13 P2 C19 C24 18.4(10) . . . . ?
C13 P2 C19 C20 -160.4(9) . . . . ?
C13 P2 C7 C8 -101.0(9) . . . . ?
C13 P2 C7 C12 78.4(10) . . . . ?
C13 P2 C1 C6 -176.4(9) . . . . ?
C13 P2 C1 C2 9.3(11) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C13 C18 C17 C16 2(2) . . . . ?
C23 C22 C21 C20 -6(2) . . . . ?
C32 C31 C36 C35 0.7(18) . . . . ?
C32 C33 C34 C35 1.0(19) . . . . ?
C1 P2 C19 C24 -103.8(9) . . . . ?
C1 P2 C19 C20 77.4(10) . . . . ?
C1 P2 C7 C8 19.9(10) . . . . ?
C1 P2 C7 C12 -160.8(9) . . . . ?
C1 P2 C13 C14 54.9(10) . . . . ?
C1 P2 C13 C18 -129.7(9) . . . . ?
C1 C6 C5 C4 1(2) . . . . ?
C1 C2 C3 C4 -5.2(19) . . . . ?
C33 C34 C35 C36 -2(2) . . . . ?
C8 C7 C12 C11 -1.5(18) . . . . ?
C24 C19 C20 C21 0.9(19) . . . . ?
C24 C23 C22 C21 5(2) . . . . ?
C48 C43 C44 C45 0.3(15) . . . . ?
C6 C1 C2 C3 4.9(16) . . . . ?
C14 C13 C18 C17 -1.6(17) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C42 C37 C38 C39 1.6(17) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C22 C23 C24 C19 -1.7(18) . . . . ?
O4 Mo6 O11 Mo5 -38.0(8) . . . . ?
O4 Mo6 O14 Mo2 7.1(7) . . . . ?
O4 Mo4 O8 Mo3 35.6(8) 2_576 . . . ?
O4 Mo2 O6 Mo1 -35.3(8) . . . . ?
O4 Mo2 O15 Mo4 8.3(7) . . . 2_576 ?
O4 P1 O2 Mo5 63.4(9) . . . . ?
O4 P1 O2 Mo5 -116.6(9) 2_576 . . . ?
O4 P1 O2 Mo3 -58.9(8) . . . . ?
O4 P1 O2 Mo3 121.1(8) 2_576 . . . ?
O4 P1 O2 Mo4 3.8(7) 2_576 . . . ?
O4 P1 O2 Mo4 -176.2(7) . . . . ?
O4 P1 O3 Mo6 -3.9(7) . . . . ?
O4 P1 O3 Mo6 176.1(7) 2_576 . . . ?
O4 P1 O3 Mo1 -60.9(9) 2_576 . . 2_576 ?
O4 P1 O3 Mo1 119.1(9) . . . 2_576 ?
O4 P1 O3 Mo5 57.9(9) 2_576 . . . ?
O4 P1 O3 Mo5 -122.1(9) . . . . ?
O4 P1 O1 Mo1 -126.2(10) . . . . ?
O4 P1 O1 Mo1 53.8(10) 2_576 . . . ?
O4 P1 O1 Mo3 -66.6(9) 2_576 . . . ?
O4 P1 O1 Mo3 113.4(9) . . . . ?
O4 P1 O1 Mo2 176.3(7) 2_576 . . . ?
O4 P1 O1 Mo2 -3.7(7) . . . . ?
O4 P1 O1 O3 -123.2(8) . . . 2_576 ?
O4 P1 O1 O3 56.8(8) 2_576 . . 2_576 ?
C15 C16 C17 C18 -2(2) . . . . ?
C5 C4 C3 C2 3(2) . . . . ?
C41 C40 C39 C38 -1(2) . . . . ?
C20 C19 C24 C23 -1.4(17) . . . . ?
C38 C37 C42 C41 -2.2(17) . . . . ?
C2 C1 C6 C5 -2.8(18) . . . . ?
C29 C30 C25 P3 173.6(8) . . . . ?
C29 C30 C25 C26 1.3(15) . . . . ?
C10 C11 C12 C7 -3(2) . . . . ?
C18 C13 C14 C15 0.6(17) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C11 C10 C9 C8 -5(2) . . . . ?
C12 C7 C8 C9 2.5(17) . . . . ?
C9 C10 C11 C12 6(2) . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C50 C49 N1 -178.2(10) . . . . ?
C51 C50 C49 C54 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C49 N1 C56 O23 177.5(13) . . . . ?
C49 C54 C53 C52 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C56 N1 C49 C50 -5.1(17) . . . . ?
C56 N1 C49 C54 176.7(12) . . . . ?
C55 N1 C49 C50 175.8(16) . . . . ?
C55 N1 C49 C54 -2.5(19) . . . . ?
C55 N1 C56 O23 -3(3) . . . . ?
O2 Mo5 O13 Mo1 -36.1(8) . . . 2_576 ?
O2 Mo5 O9 Mo4 7.9(7) . . . . ?
O2 Mo3 O7 Mo2 -40.6(7) . . . . ?
O2 Mo3 O10 Mo5 8.0(6) . . . . ?
O2 Mo4 O8 Mo3 4.7(7) . . . . ?
O2 P1 O4 Mo6 -56.5(9) . . . . ?
O2 P1 O4 Mo6 123.5(9) 2_576 . . . ?
O2 P1 O4 Mo4 -176.3(7) . . . 2_576 ?
O2 P1 O4 Mo4 3.7(7) 2_576 . . 2_576 ?
O2 P1 O4 Mo2 -113.5(9) 2_576 . . . ?
O2 P1 O4 Mo2 66.5(9) . . . . ?
O2 P1 O3 Mo6 114.4(9) . . . . ?
O2 P1 O3 Mo6 -65.6(9) 2_576 . . . ?
O2 P1 O3 Mo1 57.4(9) 2_576 . . 2_576 ?
O2 P1 O3 Mo1 -122.6(9) . . . 2_576 ?
O2 P1 O3 Mo5 -3.8(6) . . . . ?
O2 P1 O3 Mo5 176.2(6) 2_576 . . . ?
O2 P1 O1 Mo1 117.1(9) . . . . ?
O2 P1 O1 Mo1 -62.9(9) 2_576 . . . ?
O2 P1 O1 Mo3 -3.2(6) . . . . ?
O2 P1 O1 Mo3 176.8(6) 2_576 . . . ?
O2 P1 O1 Mo2 -120.3(9) . . . . ?
O2 P1 O1 Mo2 59.7(9) 2_576 . . . ?
O2 P1 O1 O3 120.2(7) . . . 2_576 ?
O2 P1 O1 O3 -59.8(7) 2_576 . . 2_576 ?
O3 Mo6 O11 Mo5 -8.3(7) . . . . ?
O3 Mo6 O14 Mo2 34.7(8) . . . . ?
O3 Mo1 O5 Mo3 -37.8(8) 2_576 . . . ?
O3 Mo5 O13 Mo1 -7.2(7) . . . 2_576 ?
O3 Mo5 O9 Mo4 38.1(8) . . . . ?
O3 P1 O4 Mo6 -176.0(7) 2_576 . . . ?
O3 P1 O4 Mo6 4.0(7) . . . . ?
O3 P1 O4 Mo4 -115.8(9) . . . 2_576 ?
O3 P1 O4 Mo4 64.2(9) 2_576 . . 2_576 ?
O3 P1 O4 Mo2 -53.0(9) 2_576 . . . ?
O3 P1 O4 Mo2 127.0(9) . . . . ?
O3 P1 O2 Mo5 -175.9(7) 2_576 . . . ?
O3 P1 O2 Mo5 4.1(7) . . . . ?
O3 P1 O2 Mo3 -118.2(8) . . . . ?
O3 P1 O2 Mo3 61.8(8) 2_576 . . . ?
O3 P1 O2 Mo4 -55.5(9) 2_576 . . . ?
O3 P1 O2 Mo4 124.5(9) . . . . ?
O3 P1 O1 Mo1 -3.0(7) 2_576 . . . ?
O3 P1 O1 Mo1 177.0(7) . . . . ?
O3 P1 O1 Mo3 -123.4(9) 2_576 . . . ?
O3 P1 O1 Mo3 56.6(9) . . . . ?
O3 P1 O1 Mo2 -60.5(9) . . . . ?
O3 P1 O1 Mo2 119.5(9) 2_576 . . . ?
O3 P1 O1 O3 180.002(3) . . . 2_576 ?
O24 C64 N2 C57 175(4) . . . . ?
O24 C64 N2 C63 1(6) . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C58 C57 N2 C63 -156(3) . . . . ?
C58 C57 N2 C64 32(4) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C62 C57 N2 C63 24(4) . . . . ?
C62 C57 N2 C64 -148(3) . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C59 C58 C57 C62 0.0 . . . . ?
C59 C58 C57 N2 -180(3) . . . . ?
O1 Mo1 O5 Mo3 -8.3(7) . . . . ?
O1 Mo3 O7 Mo2 -8.9(6) . . . . ?
O1 Mo3 O10 Mo5 37.4(8) . . . . ?
O1 Mo2 O6 Mo1 -7.0(6) . . . . ?
O1 Mo2 O15 Mo4 39.5(8) . . . 2_576 ?
O1 P1 O4 Mo6 -119.3(9) . . . . ?
O1 P1 O4 Mo6 60.7(9) 2_576 . . . ?
O1 P1 O4 Mo4 121.0(9) . . . 2_576 ?
O1 P1 O4 Mo4 -59.0(9) 2_576 . . 2_576 ?
O1 P1 O4 Mo2 3.7(7) . . . . ?
O1 P1 O4 Mo2 -176.3(7) 2_576 . . . ?
O1 P1 O2 Mo5 125.5(9) . . . . ?
O1 P1 O2 Mo5 -54.5(9) 2_576 . . . ?
O1 P1 O2 Mo3 -176.8(6) 2_576 . . . ?
O1 P1 O2 Mo3 3.2(6) . . . . ?
O1 P1 O2 Mo4 -114.1(8) . . . . ?
O1 P1 O2 Mo4 65.9(8) 2_576 . . . ?
O1 P1 O3 Mo6 -126.0(10) 2_576 . . . ?
O1 P1 O3 Mo6 54.0(10) . . . . ?
O1 P1 O3 Mo1 -3.0(7) 2_576 . . 2_576 ?
O1 P1 O3 Mo1 177.0(7) . . . 2_576 ?
O1 P1 O3 Mo5 115.8(9) 2_576 . . . ?
O1 P1 O3 Mo5 -64.2(9) . . . . ?
N2 C57 C62 C61 180(3) . . . . ?

_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_compound3
_database_code_depnum_ccdc_archive 'CCDC 2173125'
loop_
_audit_author_name
_audit_author_address
'Neeraj Kumar Mishra '
;School of Physical Science, Jawaharlal Nehru University
India
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_compound3           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note
RESPONSE: There is just 12 missing low angle reflection in the FCF file. This usually happens because that reflection is behind the beam-stop or its intensity has overflown, and the number of reflections missing depend on crystal-detector distance, unit cell parameters, beam-stop shape, exposure time etc.
;
_vrf_PLAT975_compound3           
;
PROBLEM: Check Calcd Resid. Dens. 0.88Ang From O27 . 1.67 eA-3
RESPONSE: Owing to the high extent of disorder of the central phosphate of the Keggin ions, the Mo-O bonds are also quite disordered which is reflected by the higher ADPs of the oxide ligands. In fact there is some additional disorder left around the \^I1/42 oxide ligands which gives rise to the residual electron densities.
;
# end Validation Reply Form

_audit_creation_date             2022-12-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Mo12 O40 P, 3(C24 H20 P), 2(C8 H9 N O)'
_chemical_formula_sum            'C88 H78 Mo12 N2 O42 P4'
_chemical_formula_weight         3110.68
_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'
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'
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                   14.6105(11)
_cell_length_b                   15.5593(11)
_cell_length_c                   22.6072(16)
_cell_angle_alpha                89.026(3)
_cell_angle_beta                 88.285(4)
_cell_angle_gamma                82.439(3)
_cell_volume                     5091.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  0.0961
_exptl_absorpt_correction_T_min  0.0650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3040
_exptl_crystal_recrystallization_method 
'The material was recrystallised from N-Methyl Formanilide by slow evaporation'
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.175
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            215632
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         2.221
_diffrn_ambient_temperature      292.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18691
_reflns_number_total             25302
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       APEX2(Bruker,2014)
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.002
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00038(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1504
_refine_ls_number_reflns         25302
_refine_ls_number_restraints     971
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.020
_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)+(0.0225P)²+27.6915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C86-C85
 1.54 with sigma of 0.02
 C85-C86
 1.54 with sigma of 0.02
 C85-C90 \\sim C91-C96
 with sigma of 0.02
 N3-C85 \\sim N3-C91
 with sigma of 0.02
 C85-C86 \\sim C91-C92
 with sigma of 0.02
 N3-C90 \\sim N3-C96
 with sigma of 0.04
 N3-C86 \\sim N3-C92
 with sigma of 0.04
 C85-C89 \\sim C91-C95
 with sigma of 0.04
 C85-C87 \\sim C91-C93
 with sigma of 0.04
 C89-C87 \\sim C95-C93
 with sigma of 0.04
 C90-C89 \\sim C96-C95
 with sigma of 0.02
 C88-C87 \\sim C94-C93
 with sigma of 0.02
 C90-C88 \\sim C96-C94
 with sigma of 0.04
 C86-C87 \\sim C92-C93
 with sigma of 0.02
 C88-C89 \\sim C94-C95
 with sigma of 0.02
 C90-C86 \\sim C96-C92
 with sigma of 0.04
 C86-C88 \\sim C92-C94
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C88 \\sim C87: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C88 \\sim C89: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C86 \\sim C87: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
N3 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.02 within 2A
N3 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.02 within 2A
C69 \\sim N1 \\sim C73 \\sim O45 \\sim C76: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 2A
N3 \\sim C98: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.02
within 2A
Uanis(C69) \\sim Ueq: with sigma of 0.007 and sigma for terminal atoms of 0.014
Uanis(C77) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Mo6, Mo11, O26, O27, O25, O29, O6, O43, Mo4, Mo12, Mo10, P1, O24, O14, O13,
 O36, O44, O30, O28, O32, O8, O21, O23, O42, O38, O17, O16, O3, O1, Mo5, Mo3,
 Mo9, Mo8, Mo2, Mo7, Mo1, O37, O12, O15, O35, O11, O10, O41, O22, O31, O40, O20,
  O19, O34, O9, O18, O39, O33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C77, O46, C83, N2, H83, C84, H84A, H84B, H84C, C78, C82, H78, C79, H82, C81,
 H79, C80, H81, H80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C91)=Sof(C96)=Sof(H96)=Sof(C95)=Sof(H95)=Sof(C94)=Sof(H94)=Sof(C93)=
 Sof(H93)=Sof(C92)=Sof(H92)=1-FVAR(1)
 Sof(C85)=Sof(C90)=Sof(H90)=Sof(C86)=Sof(H86)=Sof(C88)=Sof(H88)=Sof(C89)=
 Sof(H89)=Sof(C87)=Sof(H87)=FVAR(1)
 Fixed Sof: O8(0.8) O6(0.8) O1(0.8) O3(0.8) O45(0.5) N1(0.5) C69(0.5) C71(0.5)
 H71(0.5) C75(0.5) H75(0.5) C74(0.5) H74(0.5) C70(0.5) H70(0.5) C72(0.5)
 H72(0.5) C76(0.5) H76A(0.5) H76B(0.5) H76C(0.5) C73(0.5) H73(0.5) O46(0.5)
 N2(0.5) C84(0.5) H84A(0.5) H84B(0.5) H84C(0.5) C78(0.5) H78(0.5) C79(0.5)
 H79(0.5) C82(0.5) H82(0.5) C80(0.5) H80(0.5) C81(0.5) H81(0.5) C83(0.5)
 H83(0.5) C77(0.5) O7(0.2) O2(0.2) O5(0.2) O4(0.2)
6.a Aromatic/amide H refined with riding coordinates:
 C56(H56), C58(H58), C65(H65), C64(H64), C52(H52), C68(H68), C62(H62),
 C66(H66), C61(H61), C59(H59), C50(H50), C67(H67), C46(H46), C53(H53), C55(H55),
  C54(H54), C48(H48), C49(H49), C60(H60), C47(H47), C6(H6), C5(H5), C24(H24),
 C15(H15), C4(H4), C14(H14), C16(H16), C8(H8), C12(H12), C20(H20), C23(H23),
 C2(H2), C9(H9), C3(H3), C18(H18), C10(H10), C22(H22), C11(H11), C17(H17),
 C21(H21), C102(H102), C40(H40), C42(H42), C38(H38), C32(H32), C26(H26),
 C101(H101), C43(H43), C44(H44), C41(H41), C33(H33), C34(H34), C35(H35),
 C27(H27), C100(H100), C28(H28), C99(H99), C36(H36), C30(H30), C29(H29),
 C97(H97), C90(H90), C86(H86), C88(H88), C89(H89), C87(H87), C71(H71), C75(H75),
  C74(H74), C70(H70), C72(H72), C73(H73), C78(H78), C79(H79), C82(H82),
 C80(H80), C81(H81), C83(H83), C96(H96), C95(H95), C94(H94), C93(H93), C92(H92)
6.b Fitted hexagon refined as free rotating group:
 C91(C96,C95,C94,C93,C92)
6.c Idealised Me refined with riding coordinates:
 C76(H76A,H76B,H76C), C84(H84A,H84B,H84C)
6.d Idealised Me refined as rotating group:
 C98(H98A,H98B,H98C)
;
_atom_sites_solution_hydrogens   geom
_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
Mo11 Mo 0.26688(3) 0.43685(3) 0.16185(2) 0.03194(9) Uani 1 1 d . . . . .
Mo8 Mo 0.25494(3) 0.26343(3) 0.40868(2) 0.03348(10) Uani 1 1 d . . . . .
Mo7 Mo 0.04103(3) 0.23316(3) 0.33618(2) 0.03195(9) Uani 1 1 d . . . . .
Mo10 Mo 0.45017(3) 0.27074(3) 0.16375(2) 0.03419(10) Uani 1 1 d . . . . .
Mo5 Mo 0.03369(3) 0.24693(3) 0.18343(2) 0.03462(10) Uani 1 1 d . . . . .
Mo12 Mo 0.29724(3) 0.43934(3) 0.32166(2) 0.03492(10) Uani 1 1 d . . . . .
Mo1 Mo 0.23361(3) 0.05747(3) 0.33695(2) 0.03264(9) Uani 1 1 d . . . . .
Mo4 Mo 0.24803(3) 0.24120(3) 0.09464(2) 0.03336(10) Uani 1 1 d . . . . .
Mo6 Mo 0.06854(3) 0.42500(3) 0.26397(2) 0.03604(10) Uani 1 1 d . . . . .
Mo2 Mo 0.42002(3) 0.06644(3) 0.24079(2) 0.03849(11) Uani 1 1 d . . . . .
Mo3 Mo 0.20411(4) 0.05276(3) 0.18590(2) 0.04109(11) Uani 1 1 d . . . . .
Mo9 Mo 0.45829(3) 0.25611(3) 0.32574(2) 0.03969(11) Uani 1 1 d . . . . .
P1 P 0.24854(8) 0.24921(7) 0.25171(5) 0.02145(19) Uani 1 1 d . . . . .
O26 O 0.2401(2) 0.3691(2) 0.09935(15) 0.0398(8) Uani 1 1 d . . . . .
O18 O 0.1106(2) 0.1264(2) 0.33612(16) 0.0400(8) Uani 1 1 d . . . . .
O20 O 0.1335(2) 0.2688(2) 0.38878(15) 0.0395(7) Uani 1 1 d . . . . .
O32 O 0.2629(3) 0.3799(2) 0.39726(17) 0.0451(8) Uani 1 1 d . . . . .
O27 O 0.3101(2) 0.4543(3) 0.24217(15) 0.0443(8) Uani 1 1 d . . . . .
O24 O 0.3746(3) 0.2372(2) 0.09786(16) 0.0436(8) Uani 1 1 d . . . . .
O25 O 0.3975(2) 0.3835(2) 0.14978(16) 0.0404(8) Uani 1 1 d . . . . .
O30 O 0.4156(2) 0.3823(2) 0.33176(18) 0.0471(9) Uani 1 1 d . . . . .
O22 O 0.4543(3) 0.1458(2) 0.30101(15) 0.0483(9) Uani 1 1 d . . . . .
O29 O 0.1513(2) 0.4439(3) 0.19586(15) 0.0452(8) Uani 1 1 d . . . . .
O35 O 0.1799(3) -0.0293(2) 0.14571(16) 0.0499(9) Uani 1 1 d . . . . .
O19 O 0.2654(2) 0.1405(2) 0.38627(16) 0.0406(8) Uani 1 1 d . . . . .
O28 O 0.1643(2) 0.4455(3) 0.30932(15) 0.0449(8) Uani 1 1 d . . . . .
O14 O 0.1212(3) 0.2652(2) 0.12785(17) 0.0441(8) Uani 1 1 d . . . . .
O16 O 0.0075(3) 0.3621(2) 0.20489(15) 0.0453(8) Uani 1 1 d . . . . .
O8 O 0.2944(2) 0.2850(2) 0.30467(15) 0.0241(7) Uani 0.8 1 d . . P A 1
O17 O 0.0138(3) 0.3596(2) 0.32133(15) 0.0444(8) Uani 1 1 d . . . . .
O11 O 0.1915(3) 0.0095(3) 0.26308(16) 0.0482(9) Uani 1 1 d . . . . .
O9 O 0.3533(3) 0.0193(3) 0.31007(16) 0.0497(9) Uani 1 1 d . . . . .
O21 O 0.4476(3) 0.1473(2) 0.18691(16) 0.0468(9) Uani 1 1 d . . . . .
O38 O -0.0035(2) 0.5177(2) 0.26362(16) 0.0416(8) Uani 1 1 d . . . . .
O23 O 0.4740(3) 0.2865(2) 0.24153(16) 0.0480(9) Uani 1 1 d . . . . .
O33 O 0.2134(3) -0.0233(2) 0.38328(17) 0.0487(9) Uani 1 1 d . . . . .
O6 O 0.2864(2) 0.2833(2) 0.19463(15) 0.0242(7) Uani 0.8 1 d . . P A 1
O12 O 0.0963(3) 0.1274(2) 0.18923(17) 0.0474(9) Uani 1 1 d . . . . .
O31 O 0.3919(3) 0.2436(2) 0.39664(18) 0.0493(9) Uani 1 1 d . . . . .
O37 O -0.0583(3) 0.2348(3) 0.14444(17) 0.0540(10) Uani 1 1 d . . . . .
O1 O 0.2682(3) 0.1496(2) 0.25397(15) 0.0253(7) Uani 0.8 1 d . . P A 1
O10 O 0.3389(3) 0.0165(3) 0.19416(16) 0.0515(9) Uani 1 1 d . . . . .
O15 O -0.0130(3) 0.2192(2) 0.26450(15) 0.0448(8) Uani 1 1 d . . . . .
O13 O 0.2465(3) 0.1309(2) 0.12503(17) 0.0498(9) Uani 1 1 d . . . . .
O40 O 0.2497(3) 0.2558(3) 0.48258(15) 0.0541(10) Uani 1 1 d . . . . .
O3 O 0.1440(2) 0.2755(2) 0.25759(15) 0.0227(6) Uani 0.8 1 d . . P A 1
O42 O 0.5523(3) 0.2662(3) 0.12897(19) 0.0560(10) Uani 1 1 d . . . . .
O44 O 0.3059(3) 0.5357(2) 0.34982(16) 0.0486(9) Uani 1 1 d . . . . .
O39 O -0.0459(3) 0.2201(3) 0.38374(18) 0.0548(10) Uani 1 1 d . . . . .
O34 O 0.5113(3) -0.0095(2) 0.23794(18) 0.0540(10) Uani 1 1 d . . . . .
O36 O 0.2316(3) 0.2329(3) 0.02276(15) 0.0514(10) Uani 1 1 d . . . . .
O43 O 0.2721(3) 0.5325(2) 0.12919(18) 0.0522(10) Uani 1 1 d . . . . .
O41 O 0.5653(3) 0.2551(3) 0.34939(18) 0.0510(9) Uani 1 1 d . . . . .
P4 P 0.09361(10) 0.74231(9) 0.40124(6) 0.0381(3) Uani 1 1 d . . . B 1
C51 C 0.0145(4) 0.8369(3) 0.4209(2) 0.0420(12) Uani 1 1 d . . . B 1
C57 C 0.1233(4) 0.7426(3) 0.3236(2) 0.0395(11) Uani 1 1 d . . . B 1
C56 C 0.0088(4) 0.9113(4) 0.3866(3) 0.0544(15) Uani 1 1 d . . . B 1
H56 H 0.041864 0.912004 0.350812 0.065 Uiso 1 1 calc R U . B 1
C63 C 0.0378(4) 0.6481(3) 0.4165(2) 0.0410(12) Uani 1 1 d . . . B 1
C45 C 0.1966(4) 0.7399(3) 0.4429(2) 0.0441(12) Uani 1 1 d . . . B 1
C58 C 0.1755(5) 0.8040(4) 0.2993(3) 0.0557(16) Uani 1 1 d . . . B 1
H58 H 0.195785 0.845203 0.323320 0.067 Uiso 1 1 calc R U . B 1
C65 C 0.0477(5) 0.4944(4) 0.4297(3) 0.0571(17) Uani 1 1 d . . . B 1
H65 H 0.082918 0.440930 0.435862 0.069 Uiso 1 1 calc R U . B 1
C64 C 0.0903(4) 0.5697(4) 0.4270(2) 0.0467(13) Uani 1 1 d . . . B 1
H64 H 0.153549 0.566809 0.432296 0.056 Uiso 1 1 calc R U . B 1
C52 C -0.0354(4) 0.8359(4) 0.4743(3) 0.0586(16) Uani 1 1 d . . . B 1
H52 H -0.031694 0.785556 0.497407 0.070 Uiso 1 1 calc R U . B 1
C68 C -0.0571(5) 0.6526(4) 0.4093(3) 0.0621(17) Uani 1 1 d . . . B 1
H68 H -0.092569 0.705596 0.401911 0.075 Uiso 1 1 calc R U . B 1
C62 C 0.0956(4) 0.6802(4) 0.2876(2) 0.0509(14) Uani 1 1 d . . . B 1
H62 H 0.062223 0.638122 0.303793 0.061 Uiso 1 1 calc R U . B 1
C66 C -0.0452(6) 0.4992(4) 0.4233(3) 0.0650(19) Uani 1 1 d . . . B 1
H66 H -0.073130 0.448819 0.425735 0.078 Uiso 1 1 calc R U . B 1
C61 C 0.1172(5) 0.6803(5) 0.2278(3) 0.0676(19) Uani 1 1 d . . . B 1
H61 H 0.098647 0.638231 0.203754 0.081 Uiso 1 1 calc R U . B 1
C59 C 0.1967(5) 0.8033(4) 0.2396(3) 0.069(2) Uani 1 1 d . . . B 1
H59 H 0.231762 0.843854 0.223119 0.083 Uiso 1 1 calc R U . B 1
C50 C 0.2829(4) 0.7139(4) 0.4171(3) 0.0583(16) Uani 1 1 d . . . B 1
H50 H 0.288012 0.697886 0.377562 0.070 Uiso 1 1 calc R U . B 1
C67 C -0.0981(5) 0.5775(5) 0.4132(3) 0.0700(19) Uani 1 1 d . . . B 1
H67 H -0.161525 0.580037 0.409083 0.084 Uiso 1 1 calc R U . B 1
C46 C 0.1906(5) 0.7625(5) 0.5018(3) 0.0684(19) Uani 1 1 d . . . B 1
H46 H 0.133204 0.779639 0.519881 0.082 Uiso 1 1 calc R U . B 1
C53 C -0.0902(5) 0.9096(5) 0.4926(4) 0.073(2) Uani 1 1 d . . . B 1
H53 H -0.123750 0.909145 0.528184 0.088 Uiso 1 1 calc R U . B 1
C55 C -0.0471(5) 0.9856(4) 0.4060(4) 0.072(2) Uani 1 1 d . . . B 1
H55 H -0.051394 1.036229 0.383192 0.086 Uiso 1 1 calc R U . B 1
C54 C -0.0958(5) 0.9840(5) 0.4587(4) 0.083(3) Uani 1 1 d . . . B 1
H54 H -0.132956 1.033703 0.471579 0.100 Uiso 1 1 calc R U . B 1
C48 C 0.3542(6) 0.7356(6) 0.5074(4) 0.084(2) Uani 1 1 d . . . B 1
H48 H 0.407450 0.735402 0.528965 0.101 Uiso 1 1 calc R U . B 1
C49 C 0.3614(5) 0.7119(5) 0.4502(4) 0.072(2) Uani 1 1 d . . . B 1
H49 H 0.419260 0.694106 0.432934 0.087 Uiso 1 1 calc R U . B 1
C60 C 0.1659(6) 0.7421(5) 0.2040(3) 0.075(2) Uani 1 1 d . . . B 1
H60 H 0.178484 0.743207 0.163440 0.089 Uiso 1 1 calc R U . B 1
C47 C 0.2705(6) 0.7597(6) 0.5339(3) 0.088(3) Uani 1 1 d . . . B 1
H47 H 0.266600 0.774405 0.573660 0.105 Uiso 1 1 calc R U . B 1
P2 P 0.76185(10) 0.58314(10) 0.15125(7) 0.0476(3) Uani 1 1 d . . . C 1
C19 C 0.7517(4) 0.4940(4) 0.2013(3) 0.0489(13) Uani 1 1 d . . . C 1
C6 C 0.9252(4) 0.4857(4) 0.1144(2) 0.0486(14) Uani 1 1 d . . . C 1
H6 H 0.904010 0.439572 0.134904 0.058 Uiso 1 1 calc R U . C 1
C13 C 0.6668(4) 0.5909(4) 0.1027(3) 0.0508(14) Uani 1 1 d . . . C 1
C7 C 0.7640(4) 0.6827(4) 0.1903(3) 0.0516(14) Uani 1 1 d . . . C 1
C5 C 1.0113(4) 0.4754(5) 0.0878(3) 0.0592(17) Uani 1 1 d . . . C 1
H5 H 1.048340 0.422277 0.090819 0.071 Uiso 1 1 calc R U . C 1
C24 C 0.7873(4) 0.4930(4) 0.2577(3) 0.0558(15) Uani 1 1 d . . . C 1
H24 H 0.811389 0.541161 0.271372 0.067 Uiso 1 1 calc R U . C 1
C15 C 0.6017(5) 0.6032(5) 0.0070(3) 0.0678(19) Uani 1 1 d . . . C 1
H15 H 0.609446 0.607677 -0.033915 0.081 Uiso 1 1 calc R U . C 1
C1 C 0.8701(4) 0.5642(4) 0.1109(2) 0.0459(13) Uani 1 1 d . . . C 1
C4 C 1.0433(5) 0.5412(5) 0.0570(3) 0.0662(18) Uani 1 1 d . . . C 1
H4 H 1.102509 0.533730 0.039945 0.079 Uiso 1 1 calc R U . C 1
C14 C 0.6777(4) 0.5971(4) 0.0421(3) 0.0569(16) Uani 1 1 d . . . C 1
H14 H 0.736382 0.597191 0.025008 0.068 Uiso 1 1 calc R U . C 1
C16 C 0.5156(5) 0.6026(5) 0.0313(3) 0.071(2) Uani 1 1 d . . . C 1
H16 H 0.464954 0.606418 0.006970 0.085 Uiso 1 1 calc R U . C 1
C8 C 0.6889(5) 0.7471(4) 0.1918(3) 0.0625(17) Uani 1 1 d . . . C 1
H8 H 0.635290 0.739719 0.172417 0.075 Uiso 1 1 calc R U . C 1
C12 C 0.8440(5) 0.6964(4) 0.2187(3) 0.071(2) Uani 1 1 d . . . C 1
H12 H 0.895425 0.654257 0.217224 0.085 Uiso 1 1 calc R U . C 1
C20 C 0.7145(6) 0.4216(5) 0.1826(3) 0.076(2) Uani 1 1 d . . . C 1
H20 H 0.690946 0.421211 0.144901 0.092 Uiso 1 1 calc R U . C 1
C23 C 0.7869(5) 0.4196(5) 0.2935(3) 0.071(2) Uani 1 1 d . . . C 1
H23 H 0.812833 0.417833 0.330675 0.085 Uiso 1 1 calc R U . C 1
C2 C 0.9008(5) 0.6321(4) 0.0774(3) 0.0680(19) Uani 1 1 d . . . C 1
H2 H 0.863333 0.684828 0.073013 0.082 Uiso 1 1 calc R U . C 1
C9 C 0.6943(6) 0.8221(5) 0.2220(4) 0.080(2) Uani 1 1 d . . . C 1
H9 H 0.643752 0.865288 0.222906 0.096 Uiso 1 1 calc R U . C 1
C3 C 0.9878(5) 0.6190(5) 0.0513(4) 0.078(2) Uani 1 1 d . . . C 1
H3 H 1.009346 0.663636 0.029326 0.094 Uiso 1 1 calc R U . C 1
C18 C 0.5784(5) 0.5904(6) 0.1267(3) 0.086(3) Uani 1 1 d . . . C 1
H18 H 0.569678 0.585877 0.167530 0.103 Uiso 1 1 calc R U . C 1
C10 C 0.7717(6) 0.8345(5) 0.2505(4) 0.082(2) Uani 1 1 d . . . C 1
H10 H 0.773776 0.885304 0.271222 0.099 Uiso 1 1 calc R U . C 1
C22 C 0.7486(6) 0.3503(5) 0.2744(4) 0.081(2) Uani 1 1 d . . . C 1
H22 H 0.747202 0.301998 0.299023 0.097 Uiso 1 1 calc R U . C 1
C11 C 0.8473(6) 0.7713(5) 0.2487(4) 0.081(2) Uani 1 1 d . . . C 1
H11 H 0.900695 0.779761 0.267957 0.098 Uiso 1 1 calc R U . C 1
C17 C 0.5034(5) 0.5965(7) 0.0907(3) 0.089(3) Uani 1 1 d . . . C 1
H17 H 0.444318 0.596410 0.107204 0.107 Uiso 1 1 calc R U . C 1
C21 C 0.7122(7) 0.3508(5) 0.2194(4) 0.089(3) Uani 1 1 d . . . C 1
H21 H 0.685960 0.303135 0.206926 0.107 Uiso 1 1 calc R U . C 1
P3 P 0.75751(9) 0.04014(9) 0.08208(6) 0.0362(3) Uani 1 1 d . . . D 1
C37 C 0.6529(4) -0.0065(4) 0.0734(2) 0.0403(12) Uani 1 1 d . . . D 1
C39 C 0.7723(4) 0.0582(3) 0.1591(2) 0.0385(11) Uani 1 1 d . . . D 1
C31 C 0.7498(3) 0.1418(4) 0.0428(2) 0.0392(11) Uani 1 1 d . . . D 1
C25 C 0.8533(4) -0.0338(4) 0.0538(2) 0.0431(12) Uani 1 1 d . . . D 1
C102 C 0.5679(4) 0.0462(4) 0.0766(2) 0.0477(13) Uani 1 1 d . . . D 1
H102 H 0.565723 0.106151 0.077376 0.057 Uiso 1 1 calc R U . D 1
C40 C 0.6957(4) 0.0722(4) 0.1967(2) 0.0524(14) Uani 1 1 d . . . D 1
H40 H 0.637006 0.071072 0.182199 0.063 Uiso 1 1 calc R U . D 1
C42 C 0.7935(5) 0.0890(5) 0.2776(3) 0.0640(18) Uani 1 1 d . . . D 1
H42 H 0.800302 0.099867 0.317441 0.077 Uiso 1 1 calc R U . D 1
C38 C 0.6561(4) -0.0947(4) 0.0684(3) 0.0541(15) Uani 1 1 d . . . D 1
H38 H 0.712353 -0.130029 0.064150 0.065 Uiso 1 1 calc R U . D 1
C32 C 0.7741(4) 0.2147(4) 0.0697(3) 0.0469(13) Uani 1 1 d . . . D 1
H32 H 0.792410 0.212035 0.108795 0.056 Uiso 1 1 calc R U . D 1
C26 C 0.8766(4) -0.0324(4) -0.0061(3) 0.0551(15) Uani 1 1 d . . . D 1
H26 H 0.844498 0.007887 -0.031402 0.066 Uiso 1 1 calc R U . D 1
C101 C 0.4872(4) 0.0090(5) 0.0787(3) 0.0594(17) Uani 1 1 d . . . D 1
H101 H 0.430366 0.043629 0.081763 0.071 Uiso 1 1 calc R U . D 1
C43 C 0.8705(5) 0.0740(4) 0.2408(3) 0.0612(18) Uani 1 1 d . . . D 1
H43 H 0.929058 0.073515 0.255924 0.073 Uiso 1 1 calc R U . D 1
C44 C 0.8605(4) 0.0598(4) 0.1813(2) 0.0523(15) Uani 1 1 d . . . D 1
H44 H 0.912187 0.051270 0.156042 0.063 Uiso 1 1 calc R U . D 1
C41 C 0.7068(5) 0.0880(5) 0.2561(3) 0.0660(18) Uani 1 1 d . . . D 1
H41 H 0.655285 0.097983 0.281443 0.079 Uiso 1 1 calc R U . D 1
C33 C 0.7708(5) 0.2916(4) 0.0375(3) 0.0612(17) Uani 1 1 d . . . D 1
H33 H 0.788013 0.340509 0.054965 0.073 Uiso 1 1 calc R U . D 1
C34 C 0.7424(5) 0.2961(5) -0.0195(3) 0.073(2) Uani 1 1 d . . . D 1
H34 H 0.740109 0.348181 -0.040488 0.087 Uiso 1 1 calc R U . D 1
C35 C 0.7173(5) 0.2248(6) -0.0461(3) 0.079(2) Uani 1 1 d . . . D 1
H35 H 0.697720 0.228763 -0.084964 0.095 Uiso 1 1 calc R U . D 1
C27 C 0.9480(5) -0.0916(5) -0.0278(4) 0.071(2) Uani 1 1 d . . . D 1
H27 H 0.963352 -0.091473 -0.068038 0.086 Uiso 1 1 calc R U . D 1
C100 C 0.4915(5) -0.0794(6) 0.0764(3) 0.071(2) Uani 1 1 d . . . D 1
H100 H 0.437262 -0.104645 0.079247 0.086 Uiso 1 1 calc R U . D 1
C28 C 0.9956(5) -0.1495(5) 0.0084(4) 0.082(3) Uani 1 1 d . . . D 1
H28 H 1.044121 -0.188120 -0.006971 0.099 Uiso 1 1 calc R U . D 1
C99 C 0.5733(5) -0.1302(5) 0.0699(3) 0.072(2) Uani 1 1 d . . . D 1
H99 H 0.574407 -0.189767 0.066308 0.086 Uiso 1 1 calc R U . D 1
C36 C 0.7208(4) 0.1474(5) -0.0155(3) 0.0599(17) Uani 1 1 d . . . D 1
H36 H 0.704021 0.098853 -0.033676 0.072 Uiso 1 1 calc R U . D 1
C30 C 0.9010(5) -0.0949(4) 0.0902(3) 0.0636(17) Uani 1 1 d . . . D 1
H30 H 0.884196 -0.097510 0.130133 0.076 Uiso 1 1 calc R U . D 1
C29 C 0.9736(6) -0.1522(5) 0.0678(4) 0.086(2) Uani 1 1 d . . . D 1
H29 H 1.007102 -0.192129 0.092628 0.103 Uiso 1 1 calc R U . D 1
O47 O 0.3971(5) 0.7688(5) 0.1630(3) 0.113(2) Uani 1 1 d . . . . .
N3 N 0.4493(5) 0.7222(4) 0.2525(3) 0.0800(18) Uani 1 1 d D U . . .
C97 C 0.4371(5) 0.7795(5) 0.2078(4) 0.075(2) Uani 1 1 d . . . . .
H97 H 0.461117 0.831540 0.211501 0.090 Uiso 1 1 calc R U . . .
C85 C 0.5035(15) 0.7368(12) 0.3002(8) 0.068(5) Uani 0.49(3) 1 d D U P E 1
C98 C 0.4123(7) 0.6405(6) 0.2501(4) 0.105(3) Uani 1 1 d . U . . .
H98A H 0.363232 0.639796 0.279279 0.158 Uiso 1 1 calc R U . . .
H98B H 0.460302 0.593792 0.258064 0.158 Uiso 1 1 calc R U . . .
H98C H 0.388856 0.633812 0.211507 0.158 Uiso 1 1 calc R U . . .
C90 C 0.4959(15) 0.8157(13) 0.3257(8) 0.077(5) Uani 0.49(3) 1 d D U P E 1
H90 H 0.451055 0.860152 0.313862 0.092 Uiso 0.49(3) 1 calc R U P E 1
C86 C 0.5625(18) 0.6590(14) 0.3201(10) 0.108(7) Uani 0.49(3) 1 d D U P E 1
H86 H 0.557528 0.603093 0.307854 0.130 Uiso 0.49(3) 1 calc R U P E 1
C88 C 0.617(2) 0.7583(16) 0.3886(11) 0.108(7) Uani 0.49(3) 1 d D U P E 1
H88 H 0.651870 0.763853 0.421686 0.129 Uiso 0.49(3) 1 calc R U P E 1
C89 C 0.5565(19) 0.8287(13) 0.3697(9) 0.096(6) Uani 0.49(3) 1 d D U P E 1
H89 H 0.556549 0.883174 0.386067 0.115 Uiso 0.49(3) 1 calc R U P E 1
C87 C 0.6269(18) 0.6796(16) 0.3595(11) 0.122(7) Uani 0.49(3) 1 d D U P E 1
H87 H 0.678505 0.639415 0.366694 0.146 Uiso 0.49(3) 1 calc R U P E 1
O45 O 0.6623(12) 0.0623(11) 0.3937(6) 0.137(6) Uani 0.5 1 d . . P F -1
N1 N 0.5824(10) 0.0273(10) 0.4751(6) 0.090(4) Uani 0.5 1 d . U P F -1
C69 C 0.498(2) 0.0138(12) 0.5046(11) 0.055(4) Uani 0.5 1 d . U P F -1
C71 C 0.3357(12) 0.0497(12) 0.5161(8) 0.081(5) Uani 0.5 1 d . . P F -1
H71 H 0.281110 0.082316 0.504514 0.097 Uiso 0.5 1 calc R U P F -1
C75 C 0.587(3) 0.048(3) 0.417(2) 0.082(13) Uani 0.5 1 d . . P F -1
H75 H 0.534849 0.050528 0.394170 0.099 Uiso 0.5 1 calc R U P F -1
C74 C 0.4998(12) -0.0446(10) 0.5515(7) 0.077(4) Uani 0.5 1 d . . P F -1
H74 H 0.554949 -0.072637 0.566004 0.093 Uiso 0.5 1 calc R U P F -1
C70 C 0.4169(12) 0.0606(11) 0.4880(7) 0.089(5) Uani 0.5 1 d . . P F -1
H70 H 0.417262 0.100525 0.456929 0.107 Uiso 0.5 1 calc R U P F -1
C72 C 0.3344(13) -0.0097(13) 0.5620(10) 0.100(6) Uani 0.5 1 d . . P F -1
H72 H 0.279763 -0.015512 0.582929 0.120 Uiso 0.5 1 calc R U P F -1
C76 C 0.6636(14) 0.0185(17) 0.5098(10) 0.122(7) Uani 0.5 1 d . U P F -1
H76A H 0.646761 0.033892 0.549974 0.183 Uiso 0.5 1 calc R U P F -1
H76B H 0.705606 0.056113 0.494012 0.183 Uiso 0.5 1 calc R U P F -1
H76C H 0.692771 -0.040487 0.508669 0.183 Uiso 0.5 1 calc R U P F -1
C73 C 0.414(4) -0.059(4) 0.576(3) 0.110(18) Uani 0.5 1 d . . P F -1
H73 H 0.411577 -0.104805 0.602727 0.132 Uiso 0.5 1 calc R U P F -1
O46 O 0.2625(8) 0.5227(9) 0.5432(6) 0.109(4) Uani 0.5 1 d . . P G -1
N2 N 0.4191(7) 0.5145(7) 0.5359(5) 0.057(2) Uani 0.5 1 d . . P G -1
C84 C 0.425(3) 0.530(5) 0.5981(18) 0.079(8) Uani 0.5 1 d . . P G -1
H84A H 0.423006 0.590621 0.604584 0.119 Uiso 0.5 1 calc R U P G -1
H84B H 0.481615 0.499449 0.612386 0.119 Uiso 0.5 1 calc R U P G -1
H84C H 0.373646 0.508833 0.618883 0.119 Uiso 0.5 1 calc R U P G -1
C78 C 0.5741(10) 0.5452(10) 0.5179(6) 0.068(4) Uani 0.5 1 d . . P G -1
H78 H 0.570653 0.575335 0.553215 0.081 Uiso 0.5 1 calc R U P G -1
C79 C 0.6535(15) 0.5382(14) 0.4824(10) 0.091(7) Uani 0.5 1 d . . P G -1
H79 H 0.703451 0.565141 0.493514 0.109 Uiso 0.5 1 calc R U P G -1
C82 C 0.5060(10) 0.4612(9) 0.4478(6) 0.064(3) Uani 0.5 1 d . . P G -1
H82 H 0.456839 0.433313 0.436602 0.077 Uiso 0.5 1 calc R U P G -1
C80 C 0.6593(14) 0.4912(13) 0.4304(8) 0.099(6) Uani 0.5 1 d . . P G -1
H80 H 0.714424 0.483697 0.408295 0.119 Uiso 0.5 1 calc R U P G -1
C81 C 0.586(4) 0.456(4) 0.4116(19) 0.090(14) Uani 0.5 1 d . . P G -1
H81 H 0.588494 0.429559 0.375071 0.108 Uiso 0.5 1 calc R U P G -1
C83 C 0.3348(13) 0.5132(12) 0.5141(10) 0.073(5) Uani 0.5 1 d . . P G -1
H83 H 0.331136 0.504385 0.473701 0.087 Uiso 0.5 1 calc R U P G -1
C77 C 0.500(5) 0.506(4) 0.500(4) 0.050(4) Uani 0.5 1 d . U P G -1
C91 C 0.4934(13) 0.7461(11) 0.3049(8) 0.084(6) Uani 0.51(3) 1 d DG U P E 2
C96 C 0.4570(16) 0.8219(10) 0.3335(9) 0.101(7) Uani 0.51(3) 1 d DG U P E 2
H96 H 0.404626 0.855370 0.319197 0.122 Uiso 0.51(3) 1 calc R U P E 2
C95 C 0.499(2) 0.8477(11) 0.3834(8) 0.124(8) Uani 0.51(3) 1 d DG U P E 2
H95 H 0.474514 0.898442 0.402568 0.149 Uiso 0.51(3) 1 calc R U P E 2
C94 C 0.5771(18) 0.7977(16) 0.4048(8) 0.134(8) Uani 0.51(3) 1 d DG U P E 2
H94 H 0.605147 0.814992 0.438212 0.161 Uiso 0.51(3) 1 calc R U P E 2
C93 C 0.6135(12) 0.7219(17) 0.3762(9) 0.133(9) Uani 0.51(3) 1 d DG U P E 2
H93 H 0.665894 0.688470 0.390485 0.159 Uiso 0.51(3) 1 calc R U P E 2
C92 C 0.5717(12) 0.6961(13) 0.3262(8) 0.106(7) Uani 0.51(3) 1 d DG U P E 2
H92 H 0.596007 0.645397 0.307114 0.127 Uiso 0.51(3) 1 calc R U P E 2
O7 O 0.2315(10) 0.3521(9) 0.2457(7) 0.029(3) Uani 0.2 1 d . . P A 2
O2 O 0.2025(12) 0.2173(10) 0.1949(6) 0.032(4) Uani 0.2 1 d . . P A 2
O5 O 0.3531(10) 0.2245(10) 0.2418(7) 0.034(4) Uani 0.2 1 d . . P A 2
O4 O 0.2106(11) 0.2192(10) 0.3057(7) 0.033(4) Uani 0.2 1 d . . P A 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
Mo11 O26 1.858(3) . ?
Mo11 O27 1.975(3) . ?
Mo11 O25 1.992(3) . ?
Mo11 O29 1.825(4) . ?
Mo11 O6 2.473(3) . ?
Mo11 O43 1.660(3) . ?
Mo11 O7 2.373(14) . ?
Mo8 O20 1.835(3) . ?
Mo8 O32 1.845(3) . ?
Mo8 O19 1.972(3) . ?
Mo8 O8 2.433(3) . ?
Mo8 O31 1.995(4) . ?
Mo8 O40 1.673(4) . ?
Mo8 O4 2.565(15) . ?
Mo7 O18 1.830(3) . ?
Mo7 O20 1.965(3) . ?
Mo7 O17 1.980(3) . ?
Mo7 O15 1.852(3) . ?
Mo7 O3 2.432(3) . ?
Mo7 O39 1.670(4) . ?
Mo7 O4 2.535(16) . ?
Mo10 O24 1.997(4) . ?
Mo10 O25 1.847(3) . ?
Mo10 O21 1.987(4) . ?
Mo10 O23 1.830(4) . ?
Mo10 O6 2.457(4) . ?
Mo10 O42 1.659(4) . ?
Mo10 O5 2.392(16) . ?
Mo5 O14 1.811(4) . ?
Mo5 O16 1.852(4) . ?
Mo5 O12 1.966(4) . ?
Mo5 O37 1.662(4) . ?
Mo5 O15 1.997(4) . ?
Mo5 O3 2.446(3) . ?
Mo5 O2 2.469(17) . ?
Mo12 O32 2.011(4) . ?
Mo12 O27 1.816(4) . ?
Mo12 O30 1.856(4) . ?
Mo12 O28 1.959(4) . ?
Mo12 O8 2.444(3) . ?
Mo12 O44 1.660(3) . ?
Mo12 O7 2.497(15) . ?
Mo1 O18 1.968(3) . ?
Mo1 O19 1.835(3) . ?
Mo1 O11 1.987(4) . ?
Mo1 O9 1.859(4) . ?
Mo1 O33 1.673(3) . ?
Mo1 O1 2.423(4) . ?
Mo1 O4 2.585(16) . ?
Mo4 O26 1.982(3) . ?
Mo4 O24 1.845(4) . ?
Mo4 O14 1.970(4) . ?
Mo4 O6 2.465(3) . ?
Mo4 O13 1.840(4) . ?
Mo4 O36 1.660(3) . ?
Mo4 O2 2.380(15) . ?
Mo6 O29 1.971(4) . ?
Mo6 O28 1.824(4) . ?
Mo6 O16 1.970(4) . ?
Mo6 O17 1.861(4) . ?
Mo6 O38 1.670(3) . ?
Mo6 O3 2.444(3) . ?
Mo6 O7 2.524(15) . ?
Mo2 O22 1.972(4) . ?
Mo2 O9 1.999(4) . ?
Mo2 O21 1.811(4) . ?
Mo2 O1 2.429(4) . ?
Mo2 O10 1.862(4) . ?
Mo2 O34 1.662(4) . ?
Mo2 O5 2.525(15) . ?
Mo3 O35 1.661(3) . ?
Mo3 O11 1.872(4) . ?
Mo3 O12 1.830(4) . ?
Mo3 O1 2.460(4) . ?
Mo3 O10 1.990(4) . ?
Mo3 O13 1.961(4) . ?
Mo3 O2 2.569(15) . ?
Mo9 O30 1.986(4) . ?
Mo9 O22 1.822(4) . ?
Mo9 O8 2.437(4) . ?
Mo9 O23 1.968(4) . ?
Mo9 O31 1.870(4) . ?
Mo9 O41 1.666(4) . ?
Mo9 O5 2.570(16) . ?
P1 O8 1.537(3) . ?
P1 O6 1.504(3) . ?
P1 O1 1.539(4) . ?
P1 O3 1.530(4) . ?
P1 O7 1.592(14) . ?
P1 O2 1.585(14) . ?
P1 O5 1.536(15) . ?
P1 O4 1.421(15) . ?
P4 C51 1.800(5) . ?
P4 C57 1.794(5) . ?
P4 C63 1.793(5) . ?
P4 C45 1.795(6) . ?
C51 C56 1.378(8) . ?
C51 C52 1.394(8) . ?
C57 C58 1.395(7) . ?
C57 C62 1.386(7) . ?
C56 H56 0.9300 . ?
C56 C55 1.394(9) . ?
C63 C64 1.374(8) . ?
C63 C68 1.394(8) . ?
C45 C50 1.386(8) . ?
C45 C46 1.381(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.377(8) . ?
C65 H65 0.9300 . ?
C65 C64 1.396(8) . ?
C65 C66 1.362(10) . ?
C64 H64 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.372(9) . ?
C68 H68 0.9300 . ?
C68 C67 1.380(9) . ?
C62 H62 0.9300 . ?
C62 C61 1.379(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.375(10) . ?
C61 H61 0.9300 . ?
C61 C60 1.364(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.384(10) . ?
C50 H50 0.9300 . ?
C50 C49 1.386(9) . ?
C67 H67 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.389(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.372(11) . ?
C55 H55 0.9300 . ?
C55 C54 1.371(11) . ?
C54 H54 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.347(10) . ?
C48 C47 1.357(11) . ?
C49 H49 0.9300 . ?
C60 H60 0.9300 . ?
C47 H47 0.9300 . ?
P2 C19 1.794(6) . ?
P2 C13 1.786(6) . ?
P2 C7 1.800(6) . ?
P2 C1 1.795(5) . ?
C19 C24 1.390(8) . ?
C19 C20 1.390(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.369(8) . ?
C6 C1 1.374(8) . ?
C13 C14 1.378(8) . ?
C13 C18 1.386(8) . ?
C7 C8 1.385(8) . ?
C7 C12 1.393(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.354(10) . ?
C24 H24 0.9300 . ?
C24 C23 1.389(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.377(9) . ?
C15 C16 1.358(9) . ?
C1 C2 1.402(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.371(10) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.354(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.366(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(10) . ?
C23 H23 0.9300 . ?
C23 C22 1.361(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.355(11) . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.377(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.365(11) . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
C21 H21 0.9300 . ?
P3 C37 1.793(5) . ?
P3 C39 1.793(5) . ?
P3 C31 1.793(5) . ?
P3 C25 1.800(5) . ?
C37 C102 1.395(8) . ?
C37 C38 1.374(8) . ?
C39 C40 1.380(7) . ?
C39 C44 1.399(7) . ?
C31 C32 1.388(8) . ?
C31 C36 1.394(7) . ?
C25 C26 1.387(8) . ?
C25 C30 1.378(9) . ?
C102 H102 0.9300 . ?
C102 C101 1.380(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.388(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.376(10) . ?
C42 C41 1.372(10) . ?
C38 H38 0.9300 . ?
C38 C99 1.394(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(9) . ?
C101 H101 0.9300 . ?
C101 C100 1.370(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(8) . ?
C44 H44 0.9300 . ?
C41 H41 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.364(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.375(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.346(11) . ?
C100 H100 0.9300 . ?
C100 C99 1.349(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(12) . ?
C99 H99 0.9300 . ?
C36 H36 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.384(9) . ?
C29 H29 0.9300 . ?
O47 C97 1.210(9) . ?
N3 C97 1.336(9) . ?
N3 C85 1.395(14) . ?
N3 C98 1.447(9) . ?
N3 C91 1.442(12) . ?
C97 H97 0.9300 . ?
C85 C90 1.354(14) . ?
C85 C86 1.464(11) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C90 H90 0.9300 . ?
C90 C89 1.387(15) . ?
C86 H86 0.9300 . ?
C86 C87 1.386(17) . ?
C88 H88 0.9300 . ?
C88 C89 1.383(16) . ?
C88 C87 1.388(16) . ?
C89 H89 0.9300 . ?
C87 H87 0.9300 . ?
O45 C75 1.25(5) . ?
N1 C69 1.42(3) . ?
N1 C75 1.35(5) . ?
N1 C76 1.43(2) . ?
C69 C74 1.38(3) . ?
C69 C70 1.37(3) . ?
C71 H71 0.9300 . ?
C71 C70 1.36(2) . ?
C71 C72 1.38(2) . ?
C75 H75 0.9300 . ?
C74 H74 0.9300 . ?
C74 C73 1.40(6) . ?
C70 H70 0.9300 . ?
C72 H72 0.9300 . ?
C72 C73 1.35(5) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C73 H73 0.9300 . ?
O46 C83 1.22(2) . ?
N2 C84 1.44(4) . ?
N2 C83 1.34(2) . ?
N2 C77 1.41(8) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C78 H78 0.9300 . ?
C78 C79 1.38(2) . ?
C78 C77 1.39(7) . ?
C79 H79 0.9300 . ?
C79 C80 1.39(2) . ?
C82 H82 0.9300 . ?
C82 C81 1.40(5) . ?
C82 C77 1.37(7) . ?
C80 H80 0.9300 . ?
C80 C81 1.34(5) . ?
C81 H81 0.9300 . ?
C83 H83 0.9300 . ?
C91 C96 1.3900 . ?
C91 C92 1.3900 . ?
C96 H96 0.9300 . ?
C96 C95 1.3900 . ?
C95 H95 0.9300 . ?
C95 C94 1.3900 . ?
C94 H94 0.9300 . ?
C94 C93 1.3900 . ?
C93 H93 0.9300 . ?
C93 C92 1.3900 . ?
C92 H92 0.9300 . ?

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
O26 Mo11 O27 153.62(16) . . ?
O26 Mo11 O25 86.29(15) . . ?
O26 Mo11 O6 71.36(13) . . ?
O26 Mo11 O7 102.4(4) . . ?
O27 Mo11 O25 81.87(15) . . ?
O27 Mo11 O6 82.40(14) . . ?
O27 Mo11 O7 56.3(4) . . ?
O25 Mo11 O6 69.40(13) . . ?
O25 Mo11 O7 97.2(4) . . ?
O29 Mo11 O26 94.51(16) . . ?
O29 Mo11 O27 86.23(15) . . ?
O29 Mo11 O25 153.98(16) . . ?
O29 Mo11 O6 86.18(15) . . ?
O29 Mo11 O7 57.2(4) . . ?
O43 Mo11 O26 102.36(18) . . ?
O43 Mo11 O27 102.84(18) . . ?
O43 Mo11 O25 99.80(18) . . ?
O43 Mo11 O29 105.39(19) . . ?
O43 Mo11 O6 167.46(17) . . ?
O43 Mo11 O7 150.7(4) . . ?
O20 Mo8 O32 96.17(16) . . ?
O20 Mo8 O19 85.47(14) . . ?
O20 Mo8 O8 88.70(14) . . ?
O20 Mo8 O31 157.04(16) . . ?
O20 Mo8 O4 59.0(4) . . ?
O32 Mo8 O19 155.89(16) . . ?
O32 Mo8 O8 72.62(14) . . ?
O32 Mo8 O31 87.00(16) . . ?
O32 Mo8 O4 101.7(4) . . ?
O19 Mo8 O8 83.39(13) . . ?
O19 Mo8 O31 82.64(15) . . ?
O19 Mo8 O4 58.7(4) . . ?
O31 Mo8 O8 70.49(14) . . ?
O31 Mo8 O4 98.1(4) . . ?
O40 Mo8 O20 102.87(19) . . ?
O40 Mo8 O32 101.56(19) . . ?
O40 Mo8 O19 101.50(18) . . ?
O40 Mo8 O8 167.68(17) . . ?
O40 Mo8 O31 98.72(19) . . ?
O40 Mo8 O4 151.9(4) . . ?
O18 Mo7 O20 86.30(14) . . ?
O18 Mo7 O17 156.50(16) . . ?
O18 Mo7 O15 95.08(16) . . ?
O18 Mo7 O3 87.53(14) . . ?
O18 Mo7 O4 60.2(4) . . ?
O20 Mo7 O17 82.86(14) . . ?
O20 Mo7 O3 84.11(13) . . ?
O20 Mo7 O4 58.6(4) . . ?
O17 Mo7 O3 70.69(14) . . ?
O17 Mo7 O4 96.5(4) . . ?
O15 Mo7 O20 155.96(16) . . ?
O15 Mo7 O17 86.69(15) . . ?
O15 Mo7 O3 72.00(14) . . ?
O15 Mo7 O4 101.5(4) . . ?
O39 Mo7 O18 103.25(19) . . ?
O39 Mo7 O20 101.85(18) . . ?
O39 Mo7 O17 99.36(19) . . ?
O39 Mo7 O15 101.17(19) . . ?
O39 Mo7 O3 167.89(17) . . ?
O39 Mo7 O4 152.9(4) . . ?
O24 Mo10 O6 69.59(13) . . ?
O24 Mo10 O5 95.7(4) . . ?
O25 Mo10 O24 86.83(15) . . ?
O25 Mo10 O21 154.32(16) . . ?
O25 Mo10 O6 71.82(14) . . ?
O25 Mo10 O5 102.5(4) . . ?
O21 Mo10 O24 81.67(15) . . ?
O21 Mo10 O6 82.65(14) . . ?
O21 Mo10 O5 56.4(4) . . ?
O23 Mo10 O24 154.12(17) . . ?
O23 Mo10 O25 95.60(16) . . ?
O23 Mo10 O21 85.35(15) . . ?
O23 Mo10 O6 86.65(15) . . ?
O23 Mo10 O5 58.5(4) . . ?
O42 Mo10 O24 99.79(19) . . ?
O42 Mo10 O25 103.02(19) . . ?
O42 Mo10 O21 101.52(19) . . ?
O42 Mo10 O23 104.7(2) . . ?
O42 Mo10 O6 168.11(18) . . ?
O42 Mo10 O5 150.7(4) . . ?
O14 Mo5 O16 95.24(17) . . ?
O14 Mo5 O12 86.62(15) . . ?
O14 Mo5 O15 155.17(17) . . ?
O14 Mo5 O3 87.19(15) . . ?
O14 Mo5 O2 53.8(4) . . ?
O16 Mo5 O12 155.32(16) . . ?
O16 Mo5 O15 85.98(15) . . ?
O16 Mo5 O3 71.84(14) . . ?
O16 Mo5 O2 102.6(4) . . ?
O12 Mo5 O15 82.36(15) . . ?
O12 Mo5 O3 83.70(14) . . ?
O12 Mo5 O2 59.0(4) . . ?
O37 Mo5 O14 104.01(19) . . ?
O37 Mo5 O16 101.2(2) . . ?
O37 Mo5 O12 102.20(19) . . ?
O37 Mo5 O15 100.04(18) . . ?
O37 Mo5 O3 167.51(17) . . ?
O37 Mo5 O2 148.7(4) . . ?
O15 Mo5 O3 69.58(13) . . ?
O15 Mo5 O2 101.6(4) . . ?
O32 Mo12 O8 69.92(13) . . ?
O32 Mo12 O7 101.8(4) . . ?
O27 Mo12 O32 156.49(16) . . ?
O27 Mo12 O30 95.52(17) . . ?
O27 Mo12 O28 86.78(15) . . ?
O27 Mo12 O8 88.27(15) . . ?
O27 Mo12 O7 55.0(4) . . ?
O30 Mo12 O32 86.20(16) . . ?
O30 Mo12 O28 154.50(16) . . ?
O30 Mo12 O8 71.94(14) . . ?
O30 Mo12 O7 104.0(4) . . ?
O28 Mo12 O32 81.99(15) . . ?
O28 Mo12 O8 82.78(14) . . ?
O28 Mo12 O7 57.1(4) . . ?
O44 Mo12 O32 97.67(17) . . ?
O44 Mo12 O27 104.92(18) . . ?
O44 Mo12 O30 101.39(19) . . ?
O44 Mo12 O28 102.52(19) . . ?
O44 Mo12 O8 165.93(15) . . ?
O44 Mo12 O7 148.8(3) . . ?
O18 Mo1 O11 82.85(15) . . ?
O18 Mo1 O1 84.43(14) . . ?
O18 Mo1 O4 58.0(4) . . ?
O19 Mo1 O18 86.01(15) . . ?
O19 Mo1 O11 157.01(16) . . ?
O19 Mo1 O9 95.84(17) . . ?
O19 Mo1 O1 88.13(14) . . ?
O19 Mo1 O4 59.4(3) . . ?
O11 Mo1 O1 70.85(14) . . ?
O11 Mo1 O4 97.8(4) . . ?
O9 Mo1 O18 156.69(16) . . ?
O9 Mo1 O11 86.80(16) . . ?
O9 Mo1 O1 72.43(15) . . ?
O9 Mo1 O4 103.2(4) . . ?
O33 Mo1 O18 100.81(17) . . ?
O33 Mo1 O19 103.52(18) . . ?
O33 Mo1 O11 98.30(18) . . ?
O33 Mo1 O9 101.33(19) . . ?
O33 Mo1 O1 167.45(16) . . ?
O33 Mo1 O4 151.3(4) . . ?
O26 Mo4 O6 69.80(13) . . ?
O26 Mo4 O2 96.4(4) . . ?
O24 Mo4 O26 87.46(15) . . ?
O24 Mo4 O14 153.45(16) . . ?
O24 Mo4 O6 71.57(14) . . ?
O24 Mo4 O2 103.3(4) . . ?
O14 Mo4 O26 81.72(15) . . ?
O14 Mo4 O6 81.94(14) . . ?
O14 Mo4 O2 54.5(4) . . ?
O13 Mo4 O26 154.81(16) . . ?
O13 Mo4 O24 94.48(17) . . ?
O13 Mo4 O14 85.60(16) . . ?
O13 Mo4 O6 86.96(15) . . ?
O13 Mo4 O2 58.7(4) . . ?
O36 Mo4 O26 98.99(17) . . ?
O36 Mo4 O24 102.70(19) . . ?
O36 Mo4 O14 102.89(19) . . ?
O36 Mo4 O6 167.27(17) . . ?
O36 Mo4 O13 105.03(19) . . ?
O36 Mo4 O2 150.3(4) . . ?
O29 Mo6 O3 83.47(14) . . ?
O29 Mo6 O7 53.0(3) . . ?
O28 Mo6 O29 85.50(15) . . ?
O28 Mo6 O16 154.92(16) . . ?
O28 Mo6 O17 95.36(16) . . ?
O28 Mo6 O3 86.69(15) . . ?
O28 Mo6 O7 57.5(4) . . ?
O16 Mo6 O29 82.42(16) . . ?
O16 Mo6 O3 70.18(13) . . ?
O16 Mo6 O7 97.9(4) . . ?
O17 Mo6 O29 155.52(16) . . ?
O17 Mo6 O16 86.90(15) . . ?
O17 Mo6 O3 72.18(14) . . ?
O17 Mo6 O7 107.4(3) . . ?
O38 Mo6 O29 101.13(17) . . ?
O38 Mo6 O28 105.33(18) . . ?
O38 Mo6 O16 98.54(17) . . ?
O38 Mo6 O17 102.20(17) . . ?
O38 Mo6 O3 167.34(15) . . ?
O38 Mo6 O7 146.8(3) . . ?
O22 Mo2 O9 82.24(16) . . ?
O22 Mo2 O1 83.18(15) . . ?
O22 Mo2 O5 58.5(4) . . ?
O9 Mo2 O1 70.20(14) . . ?
O9 Mo2 O5 101.6(4) . . ?
O21 Mo2 O22 86.03(15) . . ?
O21 Mo2 O9 156.46(17) . . ?
O21 Mo2 O1 88.24(15) . . ?
O21 Mo2 O10 96.56(17) . . ?
O21 Mo2 O5 55.0(4) . . ?
O10 Mo2 O22 155.33(17) . . ?
O10 Mo2 O9 86.07(17) . . ?
O10 Mo2 O1 72.41(15) . . ?
O10 Mo2 O5 103.2(4) . . ?
O34 Mo2 O22 102.63(19) . . ?
O34 Mo2 O9 98.25(18) . . ?
O34 Mo2 O21 104.21(19) . . ?
O34 Mo2 O1 166.48(17) . . ?
O34 Mo2 O10 100.5(2) . . ?
O34 Mo2 O5 149.9(4) . . ?
O35 Mo3 O11 101.88(17) . . ?
O35 Mo3 O12 104.49(19) . . ?
O35 Mo3 O1 166.91(16) . . ?
O35 Mo3 O10 98.74(19) . . ?
O35 Mo3 O13 101.92(18) . . ?
O35 Mo3 O2 147.7(3) . . ?
O11 Mo3 O1 71.69(14) . . ?
O11 Mo3 O10 85.92(17) . . ?
O11 Mo3 O13 154.95(17) . . ?
O11 Mo3 O2 106.3(3) . . ?
O12 Mo3 O11 94.98(17) . . ?
O12 Mo3 O1 87.65(15) . . ?
O12 Mo3 O10 156.01(17) . . ?
O12 Mo3 O13 86.55(16) . . ?
O12 Mo3 O2 58.0(4) . . ?
O10 Mo3 O1 69.83(14) . . ?
O10 Mo3 O2 98.7(4) . . ?
O13 Mo3 O1 83.42(15) . . ?
O13 Mo3 O10 82.85(17) . . ?
O13 Mo3 O2 53.8(4) . . ?
O30 Mo9 O8 70.20(13) . . ?
O30 Mo9 O5 97.4(4) . . ?
O22 Mo9 O30 155.57(16) . . ?
O22 Mo9 O8 87.13(15) . . ?
O22 Mo9 O23 86.26(15) . . ?
O22 Mo9 O31 95.31(17) . . ?
O22 Mo9 O5 58.7(4) . . ?
O23 Mo9 O30 82.33(16) . . ?
O23 Mo9 O8 83.43(14) . . ?
O23 Mo9 O5 53.8(4) . . ?
O31 Mo9 O30 86.54(16) . . ?
O31 Mo9 O8 72.25(14) . . ?
O31 Mo9 O23 155.49(17) . . ?
O31 Mo9 O5 106.6(4) . . ?
O41 Mo9 O30 98.94(18) . . ?
O41 Mo9 O22 104.47(19) . . ?
O41 Mo9 O8 167.60(17) . . ?
O41 Mo9 O23 101.43(19) . . ?
O41 Mo9 O31 101.83(19) . . ?
O41 Mo9 O5 147.8(4) . . ?
O8 P1 O1 108.4(2) . . ?
O6 P1 O8 110.2(2) . . ?
O6 P1 O1 110.1(2) . . ?
O6 P1 O3 110.9(2) . . ?
O3 P1 O8 108.7(2) . . ?
O3 P1 O1 108.4(2) . . ?
O2 P1 O7 103.7(8) . . ?
O5 P1 O7 105.2(8) . . ?
O5 P1 O2 105.8(9) . . ?
O4 P1 O7 112.0(9) . . ?
O4 P1 O2 113.2(9) . . ?
O4 P1 O5 115.8(9) . . ?
Mo11 O26 Mo4 129.35(18) . . ?
Mo7 O18 Mo1 148.5(2) . . ?
Mo8 O20 Mo7 148.8(2) . . ?
Mo8 O32 Mo12 127.2(2) . . ?
Mo12 O27 Mo11 149.2(2) . . ?
Mo4 O24 Mo10 129.01(19) . . ?
Mo10 O25 Mo11 129.26(19) . . ?
Mo12 O30 Mo9 127.8(2) . . ?
Mo9 O22 Mo2 149.4(2) . . ?
Mo11 O29 Mo6 150.6(2) . . ?
Mo1 O19 Mo8 149.16(19) . . ?
Mo6 O28 Mo12 150.4(2) . . ?
Mo5 O14 Mo4 150.9(2) . . ?
Mo5 O16 Mo6 128.45(19) . . ?
Mo8 O8 Mo12 90.21(11) . . ?
Mo8 O8 Mo9 90.40(11) . . ?
Mo9 O8 Mo12 90.01(12) . . ?
P1 O8 Mo8 126.2(2) . . ?
P1 O8 Mo12 124.04(19) . . ?
P1 O8 Mo9 125.0(2) . . ?
Mo6 O17 Mo7 127.3(2) . . ?
Mo3 O11 Mo1 127.2(2) . . ?
Mo1 O9 Mo2 126.7(2) . . ?
Mo2 O21 Mo10 150.0(2) . . ?
Mo10 O23 Mo9 150.2(2) . . ?
Mo10 O6 Mo11 89.47(11) . . ?
Mo10 O6 Mo4 89.64(11) . . ?
Mo4 O6 Mo11 89.38(11) . . ?
P1 O6 Mo11 125.5(2) . . ?
P1 O6 Mo10 125.9(2) . . ?
P1 O6 Mo4 125.5(2) . . ?
Mo3 O12 Mo5 148.6(2) . . ?
Mo9 O31 Mo8 126.8(2) . . ?
Mo1 O1 Mo2 90.61(12) . . ?
Mo1 O1 Mo3 90.18(12) . . ?
Mo2 O1 Mo3 90.02(11) . . ?
P1 O1 Mo1 125.88(19) . . ?
P1 O1 Mo2 124.8(2) . . ?
P1 O1 Mo3 124.5(2) . . ?
Mo2 O10 Mo3 127.7(2) . . ?
Mo7 O15 Mo5 128.0(2) . . ?
Mo4 O13 Mo3 149.9(2) . . ?
Mo7 O3 Mo5 90.35(12) . . ?
Mo7 O3 Mo6 89.80(11) . . ?
Mo6 O3 Mo5 89.49(11) . . ?
P1 O3 Mo7 126.97(19) . . ?
P1 O3 Mo5 124.43(19) . . ?
P1 O3 Mo6 124.61(19) . . ?
C57 P4 C51 111.2(3) . . ?
C57 P4 C45 109.3(3) . . ?
C63 P4 C51 108.5(3) . . ?
C63 P4 C57 107.3(2) . . ?
C63 P4 C45 111.2(3) . . ?
C45 P4 C51 109.3(3) . . ?
C56 C51 P4 121.1(4) . . ?
C56 C51 C52 120.3(5) . . ?
C52 C51 P4 118.5(4) . . ?
C58 C57 P4 120.7(4) . . ?
C62 C57 P4 119.7(4) . . ?
C62 C57 C58 119.5(5) . . ?
C51 C56 H56 120.3 . . ?
C51 C56 C55 119.3(6) . . ?
C55 C56 H56 120.3 . . ?
C64 C63 P4 119.6(4) . . ?
C64 C63 C68 120.4(5) . . ?
C68 C63 P4 119.4(4) . . ?
C50 C45 P4 121.0(4) . . ?
C46 C45 P4 120.0(5) . . ?
C46 C45 C50 119.0(6) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 C57 119.6(6) . . ?
C59 C58 H58 120.2 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C66 C65 C64 120.2(6) . . ?
C63 C64 C65 119.2(6) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.5(7) . . ?
C53 C52 H52 120.2 . . ?
C63 C68 H68 120.3 . . ?
C67 C68 C63 119.4(6) . . ?
C67 C68 H68 120.3 . . ?
C57 C62 H62 119.9 . . ?
C61 C62 C57 120.2(5) . . ?
C61 C62 H62 119.9 . . ?
C65 C66 H66 119.6 . . ?
C65 C66 C67 120.7(6) . . ?
C67 C66 H66 119.6 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 119.9(6) . . ?
C60 C61 H61 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(6) . . ?
C60 C59 H59 120.0 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.0(6) . . ?
C49 C50 H50 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 C68 120.0(7) . . ?
C66 C67 H67 120.0 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.7(7) . . ?
C47 C46 H46 120.2 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(7) . . ?
C54 C53 H53 119.8 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0(7) . . ?
C54 C55 H55 120.0 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.5(7) . . ?
C55 C54 H54 119.8 . . ?
C49 C48 H48 119.5 . . ?
C49 C48 C47 121.0(7) . . ?
C47 C48 H48 119.5 . . ?
C50 C49 H49 119.9 . . ?
C48 C49 C50 120.1(7) . . ?
C48 C49 H49 119.9 . . ?
C61 C60 C59 120.7(6) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(7) . . ?
C48 C47 H47 119.9 . . ?
C19 P2 C7 111.5(3) . . ?
C19 P2 C1 109.4(3) . . ?
C13 P2 C19 107.5(3) . . ?
C13 P2 C7 111.4(3) . . ?
C13 P2 C1 111.3(3) . . ?
C1 P2 C7 105.8(3) . . ?
C24 C19 P2 120.8(5) . . ?
C20 C19 P2 120.3(5) . . ?
C20 C19 C24 118.8(6) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C1 120.0(6) . . ?
C1 C6 H6 120.0 . . ?
C14 C13 P2 122.5(5) . . ?
C14 C13 C18 118.5(6) . . ?
C18 C13 P2 119.0(5) . . ?
C8 C7 P2 121.9(5) . . ?
C8 C7 C12 118.9(6) . . ?
C12 C7 P2 119.2(5) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 H5 119.4 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.7(6) . . ?
C23 C24 H24 120.1 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C14 120.8(6) . . ?
C6 C1 P2 121.1(4) . . ?
C6 C1 C2 119.5(5) . . ?
C2 C1 P2 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(7) . . ?
C9 C8 H8 120.2 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.3(6) . . ?
C11 C12 H12 119.8 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(7) . . ?
C21 C20 H20 119.7 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(7) . . ?
C22 C23 H23 119.9 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(6) . . ?
C3 C2 H2 120.8 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(7) . . ?
C10 C9 H9 119.3 . . ?
C4 C3 C2 121.2(7) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(7) . . ?
C17 C18 H18 119.7 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(7) . . ?
C11 C10 H10 120.2 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.8(7) . . ?
C21 C22 H22 119.6 . . ?
C12 C11 C10 120.2(8) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C16 C17 C18 120.0(7) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(8) . . ?
C22 C21 H21 120.0 . . ?
C37 P3 C31 109.2(2) . . ?
C37 P3 C25 108.9(2) . . ?
C39 P3 C37 109.2(2) . . ?
C39 P3 C31 109.1(2) . . ?
C39 P3 C25 109.6(3) . . ?
C31 P3 C25 110.6(2) . . ?
C102 C37 P3 119.8(4) . . ?
C38 C37 P3 119.9(4) . . ?
C38 C37 C102 120.1(5) . . ?
C40 C39 P3 119.5(4) . . ?
C40 C39 C44 119.8(5) . . ?
C44 C39 P3 120.7(4) . . ?
C32 C31 P3 120.4(4) . . ?
C32 C31 C36 119.7(5) . . ?
C36 C31 P3 119.9(5) . . ?
C26 C25 P3 119.6(5) . . ?
C30 C25 P3 121.0(5) . . ?
C30 C25 C26 119.4(6) . . ?
C37 C102 H102 120.1 . . ?
C101 C102 C37 119.8(6) . . ?
C101 C102 H102 120.1 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.7(6) . . ?
C41 C40 H40 120.1 . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.7(6) . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C99 118.6(6) . . ?
C99 C38 H38 120.7 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.1(6) . . ?
C33 C32 H32 120.4 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(7) . . ?
C27 C26 H26 120.4 . . ?
C102 C101 H101 120.3 . . ?
C100 C101 C102 119.4(6) . . ?
C100 C101 H101 120.3 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(6) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 H44 120.1 . . ?
C43 C44 C39 119.9(6) . . ?
C43 C44 H44 120.1 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(6) . . ?
C42 C41 H41 119.9 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(7) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(7) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(7) . . ?
C36 C35 H35 120.0 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.9(7) . . ?
C28 C27 H27 119.5 . . ?
C101 C100 H100 119.5 . . ?
C99 C100 C101 120.9(6) . . ?
C99 C100 H100 119.5 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(7) . . ?
C29 C28 H28 119.6 . . ?
C38 C99 H99 119.5 . . ?
C100 C99 C38 121.0(7) . . ?
C100 C99 H99 119.5 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.9(7) . . ?
C35 C36 H36 120.1 . . ?
C25 C30 H30 119.8 . . ?
C25 C30 C29 120.5(7) . . ?
C29 C30 H30 119.8 . . ?
C28 C29 C30 119.1(8) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C97 N3 C85 120.9(11) . . ?
C97 N3 C98 120.4(8) . . ?
C97 N3 C91 118.8(10) . . ?
C85 N3 C98 118.6(11) . . ?
C91 N3 C98 120.7(10) . . ?
O47 C97 N3 125.0(8) . . ?
O47 C97 H97 117.5 . . ?
N3 C97 H97 117.5 . . ?
N3 C85 C86 113.4(14) . . ?
C90 C85 N3 120.9(13) . . ?
C90 C85 C86 125.6(13) . . ?
N3 C98 H98A 109.5 . . ?
N3 C98 H98B 109.5 . . ?
N3 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C85 C90 H90 120.7 . . ?
C85 C90 C89 118.6(15) . . ?
C89 C90 H90 120.7 . . ?
C85 C86 H86 124.4 . . ?
C87 C86 C85 111.1(15) . . ?
C87 C86 H86 124.4 . . ?
C89 C88 H88 119.0 . . ?
C89 C88 C87 121.9(17) . . ?
C87 C88 H88 119.0 . . ?
C90 C89 H89 121.0 . . ?
C88 C89 C90 118.0(15) . . ?
C88 C89 H89 121.0 . . ?
C86 C87 C88 122.1(18) . . ?
C86 C87 H87 118.9 . . ?
C88 C87 H87 118.9 . . ?
C69 N1 C76 117.1(16) . . ?
C75 N1 C69 122(2) . . ?
C75 N1 C76 121(2) . . ?
C74 C69 N1 119(2) . . ?
C70 C69 N1 120(2) . . ?
C70 C69 C74 121(2) . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 119.9(15) . . ?
C72 C71 H71 120.0 . . ?
O45 C75 N1 120(3) . . ?
O45 C75 H75 120.2 . . ?
N1 C75 H75 120.2 . . ?
C69 C74 H74 121.9 . . ?
C69 C74 C73 116(3) . . ?
C73 C74 H74 121.9 . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 121.0(17) . . ?
C71 C70 H70 119.5 . . ?
C71 C72 H72 120.7 . . ?
C73 C72 C71 119(3) . . ?
C73 C72 H72 120.7 . . ?
N1 C76 H76A 109.5 . . ?
N1 C76 H76B 109.5 . . ?
N1 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C73 H73 118.7 . . ?
C72 C73 C74 123(4) . . ?
C72 C73 H73 118.7 . . ?
C83 N2 C84 118(2) . . ?
C83 N2 C77 122(3) . . ?
C77 N2 C84 120(4) . . ?
N2 C84 H84A 109.5 . . ?
N2 C84 H84B 109.5 . . ?
N2 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C79 C78 H78 120.6 . . ?
C79 C78 C77 119(3) . . ?
C77 C78 H78 120.6 . . ?
C78 C79 H79 119.8 . . ?
C78 C79 C80 120.5(17) . . ?
C80 C79 H79 119.8 . . ?
C81 C82 H82 119.7 . . ?
C77 C82 H82 119.7 . . ?
C77 C82 C81 121(3) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 C79 121(2) . . ?
C81 C80 H80 119.6 . . ?
C82 C81 H81 120.4 . . ?
C80 C81 C82 119(3) . . ?
C80 C81 H81 120.4 . . ?
O46 C83 N2 125.1(19) . . ?
O46 C83 H83 117.4 . . ?
N2 C83 H83 117.4 . . ?
C78 C77 N2 118(5) . . ?
C82 C77 N2 122(5) . . ?
C82 C77 C78 120(5) . . ?
C96 C91 N3 118.5(10) . . ?
C96 C91 C92 120.0 . . ?
C92 C91 N3 121.5(10) . . ?
C91 C96 H96 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
Mo11 O7 Mo12 97.2(5) . . ?
Mo11 O7 Mo6 97.1(5) . . ?
Mo12 O7 Mo6 93.5(5) . . ?
P1 O7 Mo11 126.8(9) . . ?
P1 O7 Mo12 118.3(7) . . ?
P1 O7 Mo6 117.1(7) . . ?
Mo5 O2 Mo3 93.0(5) . . ?
Mo4 O2 Mo5 98.0(5) . . ?
Mo4 O2 Mo3 95.7(5) . . ?
P1 O2 Mo5 120.3(8) . . ?
P1 O2 Mo4 126.3(9) . . ?
P1 O2 Mo3 116.3(7) . . ?
Mo10 O5 Mo2 96.5(6) . . ?
Mo10 O5 Mo9 95.3(5) . . ?
Mo2 O5 Mo9 91.8(5) . . ?
P1 O5 Mo10 128.3(9) . . ?
P1 O5 Mo2 119.4(8) . . ?
P1 O5 Mo9 117.4(9) . . ?
Mo8 O4 Mo1 90.9(5) . . ?
Mo7 O4 Mo8 91.7(5) . . ?
Mo7 O4 Mo1 91.1(5) . . ?
P1 O4 Mo8 124.3(9) . . ?
P1 O4 Mo7 126.6(9) . . ?
P1 O4 Mo1 122.2(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O26 Mo11 O29 Mo6 121.8(5) . . . . ?
O26 Mo4 O24 Mo10 65.2(2) . . . . ?
O26 Mo4 O13 Mo3 27.8(8) . . . . ?
O18 Mo7 O15 Mo5 -88.3(2) . . . . ?
O18 Mo1 O19 Mo8 -36.8(4) . . . . ?
O18 Mo1 O9 Mo2 5.0(6) . . . . ?
O20 Mo8 O32 Mo12 -88.8(3) . . . . ?
O20 Mo7 O18 Mo1 -36.2(4) . . . . ?
O20 Mo7 O15 Mo5 4.0(5) . . . . ?
O32 Mo8 O20 Mo7 118.2(4) . . . . ?
O32 Mo12 O27 Mo11 30.0(7) . . . . ?
O32 Mo12 O30 Mo9 68.7(3) . . . . ?
O27 Mo11 O26 Mo4 2.9(5) . . . . ?
O27 Mo11 O29 Mo6 -31.7(5) . . . . ?
O27 Mo12 O30 Mo9 -87.7(3) . . . . ?
O24 Mo10 O25 Mo11 67.2(2) . . . . ?
O24 Mo10 O23 Mo9 27.0(7) . . . . ?
O24 Mo4 O13 Mo3 121.4(5) . . . . ?
O25 Mo11 O26 Mo4 66.2(2) . . . . ?
O25 Mo11 O29 Mo6 31.0(7) . . . . ?
O25 Mo10 O23 Mo9 121.3(5) . . . . ?
O30 Mo12 O27 Mo11 123.2(4) . . . . ?
O30 Mo9 O22 Mo2 29.2(8) . . . . ?
O30 Mo9 O31 Mo8 67.7(3) . . . . ?
O22 Mo2 O21 Mo10 -34.8(5) . . . . ?
O22 Mo2 O10 Mo3 7.9(6) . . . . ?
O22 Mo9 O31 Mo8 -87.9(3) . . . . ?
O29 Mo11 O26 Mo4 -87.7(3) . . . . ?
O29 Mo6 O28 Mo12 -32.1(5) . . . . ?
O29 Mo6 O17 Mo7 3.4(5) . . . . ?
O35 Mo3 O11 Mo1 166.2(3) . . . . ?
O35 Mo3 O12 Mo5 -135.0(4) . . . . ?
O19 Mo8 O20 Mo7 -37.7(4) . . . . ?
O19 Mo8 O32 Mo12 3.9(5) . . . . ?
O19 Mo1 O9 Mo2 -88.5(3) . . . . ?
O28 Mo12 O27 Mo11 -31.3(4) . . . . ?
O28 Mo12 O30 Mo9 6.4(6) . . . . ?
O28 Mo6 O17 Mo7 -87.5(2) . . . . ?
O14 Mo5 O16 Mo6 -87.1(3) . . . . ?
O14 Mo4 O24 Mo10 -0.5(5) . . . . ?
O14 Mo4 O13 Mo3 -32.0(5) . . . . ?
O16 Mo5 O14 Mo4 123.9(4) . . . . ?
O16 Mo6 O28 Mo12 29.2(7) . . . . ?
O16 Mo6 O17 Mo7 67.4(2) . . . . ?
O8 Mo8 O20 Mo7 45.8(4) . . . . ?
O8 Mo8 O32 Mo12 -2.1(2) . . . . ?
O8 Mo12 O27 Mo11 51.5(4) . . . . ?
O8 Mo12 O30 Mo9 -1.4(2) . . . . ?
O8 Mo9 O22 Mo2 50.7(5) . . . . ?
O8 Mo9 O31 Mo8 -2.6(2) . . . . ?
O8 P1 O6 Mo11 -65.1(3) . . . . ?
O8 P1 O6 Mo10 55.0(3) . . . . ?
O8 P1 O6 Mo4 175.5(2) . . . . ?
O8 P1 O1 Mo1 55.0(3) . . . . ?
O8 P1 O1 Mo2 -66.2(3) . . . . ?
O8 P1 O1 Mo3 175.2(2) . . . . ?
O8 P1 O3 Mo7 -62.9(3) . . . . ?
O8 P1 O3 Mo5 175.4(2) . . . . ?
O8 P1 O3 Mo6 58.0(3) . . . . ?
O17 Mo7 O18 Mo1 26.3(7) . . . . ?
O17 Mo7 O15 Mo5 68.2(2) . . . . ?
O17 Mo6 O28 Mo12 123.3(5) . . . . ?
O11 Mo1 O19 Mo8 24.3(7) . . . . ?
O11 Mo1 O9 Mo2 68.6(3) . . . . ?
O11 Mo3 O12 Mo5 121.3(4) . . . . ?
O9 Mo1 O19 Mo8 119.9(4) . . . . ?
O9 Mo2 O21 Mo10 25.4(8) . . . . ?
O9 Mo2 O10 Mo3 69.6(3) . . . . ?
O21 Mo10 O25 Mo11 3.9(5) . . . . ?
O21 Mo10 O23 Mo9 -32.9(5) . . . . ?
O21 Mo2 O10 Mo3 -86.9(3) . . . . ?
O38 Mo6 O28 Mo12 -132.4(5) . . . . ?
O38 Mo6 O17 Mo7 165.5(2) . . . . ?
O23 Mo10 O25 Mo11 -87.0(3) . . . . ?
O23 Mo9 O22 Mo2 -32.9(5) . . . . ?
O23 Mo9 O31 Mo8 4.8(6) . . . . ?
O33 Mo1 O19 Mo8 -136.9(4) . . . . ?
O33 Mo1 O9 Mo2 166.4(3) . . . . ?
O6 Mo11 O26 Mo4 -3.3(2) . . . . ?
O6 Mo11 O29 Mo6 50.9(5) . . . . ?
O6 Mo10 O25 Mo11 -2.4(2) . . . . ?
O6 Mo10 O23 Mo9 50.0(5) . . . . ?
O6 Mo4 O24 Mo10 -4.4(2) . . . . ?
O6 Mo4 O13 Mo3 50.2(5) . . . . ?
O6 P1 O8 Mo8 174.9(2) . . . . ?
O6 P1 O8 Mo12 54.9(3) . . . . ?
O6 P1 O8 Mo9 -63.4(3) . . . . ?
O6 P1 O1 Mo1 175.7(2) . . . . ?
O6 P1 O1 Mo2 54.4(3) . . . . ?
O6 P1 O1 Mo3 -64.1(3) . . . . ?
O6 P1 O3 Mo7 175.8(2) . . . . ?
O6 P1 O3 Mo5 54.1(3) . . . . ?
O6 P1 O3 Mo6 -63.3(3) . . . . ?
O12 Mo5 O14 Mo4 -31.5(5) . . . . ?
O12 Mo5 O16 Mo6 6.2(6) . . . . ?
O12 Mo3 O11 Mo1 -87.8(3) . . . . ?
O31 Mo8 O20 Mo7 21.3(7) . . . . ?
O31 Mo8 O32 Mo12 68.4(3) . . . . ?
O31 Mo9 O22 Mo2 122.6(5) . . . . ?
O37 Mo5 O14 Mo4 -133.2(5) . . . . ?
O37 Mo5 O16 Mo6 167.5(3) . . . . ?
O1 Mo1 O19 Mo8 47.8(4) . . . . ?
O1 Mo1 O9 Mo2 -2.3(2) . . . . ?
O1 Mo2 O21 Mo10 48.5(5) . . . . ?
O1 Mo2 O10 Mo3 -0.8(2) . . . . ?
O1 Mo3 O11 Mo1 -1.9(2) . . . . ?
O1 Mo3 O12 Mo5 49.9(4) . . . . ?
O1 P1 O8 Mo8 -64.4(3) . . . . ?
O1 P1 O8 Mo12 175.5(2) . . . . ?
O1 P1 O8 Mo9 57.2(3) . . . . ?
O1 P1 O6 Mo11 175.4(2) . . . . ?
O1 P1 O6 Mo10 -64.5(3) . . . . ?
O1 P1 O6 Mo4 55.9(3) . . . . ?
O1 P1 O3 Mo7 54.7(3) . . . . ?
O1 P1 O3 Mo5 -67.0(3) . . . . ?
O1 P1 O3 Mo6 175.7(2) . . . . ?
O10 Mo2 O21 Mo10 120.6(5) . . . . ?
O10 Mo3 O11 Mo1 68.2(3) . . . . ?
O10 Mo3 O12 Mo5 30.2(7) . . . . ?
O15 Mo7 O18 Mo1 119.7(4) . . . . ?
O15 Mo5 O14 Mo4 32.1(7) . . . . ?
O15 Mo5 O16 Mo6 68.1(3) . . . . ?
O13 Mo4 O24 Mo10 -89.7(3) . . . . ?
O13 Mo3 O11 Mo1 4.7(6) . . . . ?
O13 Mo3 O12 Mo5 -33.6(4) . . . . ?
O40 Mo8 O20 Mo7 -138.5(4) . . . . ?
O40 Mo8 O32 Mo12 166.7(3) . . . . ?
O3 Mo7 O18 Mo1 48.1(4) . . . . ?
O3 Mo7 O15 Mo5 -2.6(2) . . . . ?
O3 Mo5 O14 Mo4 52.4(4) . . . . ?
O3 Mo5 O16 Mo6 -1.8(2) . . . . ?
O3 Mo6 O28 Mo12 51.6(5) . . . . ?
O3 Mo6 O17 Mo7 -2.7(2) . . . . ?
O3 P1 O8 Mo8 53.2(3) . . . . ?
O3 P1 O8 Mo12 -66.9(3) . . . . ?
O3 P1 O8 Mo9 174.8(2) . . . . ?
O3 P1 O6 Mo11 55.4(3) . . . . ?
O3 P1 O6 Mo10 175.5(2) . . . . ?
O3 P1 O6 Mo4 -64.1(3) . . . . ?
O3 P1 O1 Mo1 -62.8(3) . . . . ?
O3 P1 O1 Mo2 176.0(2) . . . . ?
O3 P1 O1 Mo3 57.4(3) . . . . ?
O42 Mo10 O25 Mo11 166.5(2) . . . . ?
O42 Mo10 O23 Mo9 -133.6(5) . . . . ?
O44 Mo12 O27 Mo11 -133.4(4) . . . . ?
O44 Mo12 O30 Mo9 165.8(3) . . . . ?
O39 Mo7 O18 Mo1 -137.5(4) . . . . ?
O39 Mo7 O15 Mo5 167.1(3) . . . . ?
O34 Mo2 O21 Mo10 -136.8(5) . . . . ?
O34 Mo2 O10 Mo3 167.3(3) . . . . ?
O36 Mo4 O24 Mo10 163.8(2) . . . . ?
O36 Mo4 O13 Mo3 -134.2(5) . . . . ?
O43 Mo11 O26 Mo4 165.4(3) . . . . ?
O43 Mo11 O29 Mo6 -134.0(5) . . . . ?
O41 Mo9 O22 Mo2 -133.7(5) . . . . ?
O41 Mo9 O31 Mo8 166.1(3) . . . . ?
P4 C51 C56 C55 -174.3(5) . . . . ?
P4 C51 C52 C53 174.6(5) . . . . ?
P4 C57 C58 C59 -179.5(5) . . . . ?
P4 C57 C62 C61 179.4(5) . . . . ?
P4 C63 C64 C65 -170.1(4) . . . . ?
P4 C63 C68 C67 171.3(5) . . . . ?
P4 C45 C50 C49 -179.5(5) . . . . ?
P4 C45 C46 C47 179.4(6) . . . . ?
C51 P4 C57 C58 67.5(6) . . . . ?
C51 P4 C57 C62 -113.7(5) . . . . ?
C51 P4 C63 C64 -155.4(4) . . . . ?
C51 P4 C63 C68 33.5(5) . . . . ?
C51 P4 C45 C50 -140.6(5) . . . . ?
C51 P4 C45 C46 40.6(6) . . . . ?
C51 C56 C55 C54 -0.1(11) . . . . ?
C51 C52 C53 C54 -0.1(11) . . . . ?
C57 P4 C51 C56 -23.1(6) . . . . ?
C57 P4 C51 C52 162.2(5) . . . . ?
C57 P4 C63 C64 84.3(5) . . . . ?
C57 P4 C63 C68 -86.7(5) . . . . ?
C57 P4 C45 C50 -18.6(6) . . . . ?
C57 P4 C45 C46 162.5(5) . . . . ?
C57 C58 C59 C60 0.4(11) . . . . ?
C57 C62 C61 C60 -0.2(11) . . . . ?
C56 C51 C52 C53 -0.2(10) . . . . ?
C56 C55 C54 C53 -0.2(12) . . . . ?
C63 P4 C51 C56 -140.9(5) . . . . ?
C63 P4 C51 C52 44.4(5) . . . . ?
C63 P4 C57 C58 -174.0(5) . . . . ?
C63 P4 C57 C62 4.8(6) . . . . ?
C63 P4 C45 C50 99.7(5) . . . . ?
C63 P4 C45 C46 -79.2(6) . . . . ?
C63 C68 C67 C66 -1.0(11) . . . . ?
C45 P4 C51 C56 97.7(5) . . . . ?
C45 P4 C51 C52 -77.0(5) . . . . ?
C45 P4 C57 C58 -53.3(6) . . . . ?
C45 P4 C57 C62 125.6(5) . . . . ?
C45 P4 C63 C64 -35.2(5) . . . . ?
C45 P4 C63 C68 153.8(5) . . . . ?
C45 C50 C49 C48 -0.4(12) . . . . ?
C45 C46 C47 C48 0.6(13) . . . . ?
C58 C57 C62 C61 -1.8(10) . . . . ?
C58 C59 C60 C61 -2.3(12) . . . . ?
C65 C66 C67 C68 0.3(11) . . . . ?
C64 C63 C68 C67 0.4(9) . . . . ?
C64 C65 C66 C67 1.0(9) . . . . ?
C52 C51 C56 C55 0.3(9) . . . . ?
C52 C53 C54 C55 0.3(13) . . . . ?
C68 C63 C64 C65 0.8(8) . . . . ?
C62 C57 C58 C59 1.7(10) . . . . ?
C62 C61 C60 C59 2.3(12) . . . . ?
C66 C65 C64 C63 -1.5(8) . . . . ?
C50 C45 C46 C47 0.5(11) . . . . ?
C46 C45 C50 C49 -0.6(10) . . . . ?
C49 C48 C47 C46 -1.7(15) . . . . ?
C47 C48 C49 C50 1.6(14) . . . . ?
P2 C19 C24 C23 -173.6(5) . . . . ?
P2 C19 C20 C21 175.6(7) . . . . ?
P2 C13 C14 C15 -179.8(5) . . . . ?
P2 C13 C18 C17 179.8(7) . . . . ?
P2 C7 C8 C9 -179.7(6) . . . . ?
P2 C7 C12 C11 -179.9(6) . . . . ?
P2 C1 C2 C3 174.0(6) . . . . ?
C19 P2 C13 C14 -130.6(6) . . . . ?
C19 P2 C13 C18 49.2(7) . . . . ?
C19 P2 C7 C8 -106.2(6) . . . . ?
C19 P2 C7 C12 75.4(6) . . . . ?
C19 P2 C1 C6 8.9(6) . . . . ?
C19 P2 C1 C2 -168.1(5) . . . . ?
C19 C24 C23 C22 -2.4(11) . . . . ?
C19 C20 C21 C22 -1.5(14) . . . . ?
C6 C5 C4 C3 -1.6(11) . . . . ?
C6 C1 C2 C3 -3.1(11) . . . . ?
C13 P2 C19 C24 -152.0(5) . . . . ?
C13 P2 C19 C20 33.2(6) . . . . ?
C13 P2 C7 C8 13.9(6) . . . . ?
C13 P2 C7 C12 -164.5(5) . . . . ?
C13 P2 C1 C6 -109.8(5) . . . . ?
C13 P2 C1 C2 73.2(6) . . . . ?
C13 C18 C17 C16 0.3(15) . . . . ?
C7 P2 C19 C24 -29.7(6) . . . . ?
C7 P2 C19 C20 155.5(6) . . . . ?
C7 P2 C13 C14 106.9(6) . . . . ?
C7 P2 C13 C18 -73.3(7) . . . . ?
C7 P2 C1 C6 129.1(5) . . . . ?
C7 P2 C1 C2 -47.9(6) . . . . ?
C7 C8 C9 C10 0.0(12) . . . . ?
C7 C12 C11 C10 -0.7(13) . . . . ?
C5 C6 C1 P2 -173.9(5) . . . . ?
C5 C6 C1 C2 3.2(9) . . . . ?
C5 C4 C3 C2 1.6(12) . . . . ?
C24 C19 C20 C21 0.6(11) . . . . ?
C24 C23 C22 C21 1.6(13) . . . . ?
C15 C16 C17 C18 -0.3(14) . . . . ?
C1 P2 C19 C24 87.0(5) . . . . ?
C1 P2 C19 C20 -87.9(6) . . . . ?
C1 P2 C13 C14 -10.8(7) . . . . ?
C1 P2 C13 C18 169.0(6) . . . . ?
C1 P2 C7 C8 135.0(5) . . . . ?
C1 P2 C7 C12 -43.4(6) . . . . ?
C1 C6 C5 C4 -0.9(10) . . . . ?
C1 C2 C3 C4 0.7(12) . . . . ?
C14 C13 C18 C17 -0.4(13) . . . . ?
C14 C15 C16 C17 0.3(13) . . . . ?
C16 C15 C14 C13 -0.4(11) . . . . ?
C8 C7 C12 C11 1.6(11) . . . . ?
C8 C9 C10 C11 0.9(13) . . . . ?
C12 C7 C8 C9 -1.3(10) . . . . ?
C20 C19 C24 C23 1.3(10) . . . . ?
C23 C22 C21 C20 0.3(14) . . . . ?
C9 C10 C11 C12 -0.5(14) . . . . ?
C18 C13 C14 C15 0.4(11) . . . . ?
P3 C37 C102 C101 -170.4(4) . . . . ?
P3 C37 C38 C99 171.3(5) . . . . ?
P3 C39 C40 C41 -178.7(5) . . . . ?
P3 C39 C44 C43 179.8(5) . . . . ?
P3 C31 C32 C33 177.6(4) . . . . ?
P3 C31 C36 C35 -178.3(5) . . . . ?
P3 C25 C26 C27 -177.6(5) . . . . ?
P3 C25 C30 C29 179.0(6) . . . . ?
C37 P3 C39 C40 -27.3(5) . . . . ?
C37 P3 C39 C44 153.8(5) . . . . ?
C37 P3 C31 C32 132.7(4) . . . . ?
C37 P3 C31 C36 -48.5(5) . . . . ?
C37 P3 C25 C26 85.2(5) . . . . ?
C37 P3 C25 C30 -91.4(5) . . . . ?
C37 C102 C101 C100 -1.4(9) . . . . ?
C37 C38 C99 C100 -0.4(10) . . . . ?
C39 P3 C37 C102 77.7(5) . . . . ?
C39 P3 C37 C38 -96.9(5) . . . . ?
C39 P3 C31 C32 13.3(5) . . . . ?
C39 P3 C31 C36 -167.9(5) . . . . ?
C39 P3 C25 C26 -155.3(4) . . . . ?
C39 P3 C25 C30 28.1(6) . . . . ?
C39 C40 C41 C42 -0.6(10) . . . . ?
C31 P3 C37 C102 -41.6(5) . . . . ?
C31 P3 C37 C38 143.7(5) . . . . ?
C31 P3 C39 C40 92.0(5) . . . . ?
C31 P3 C39 C44 -86.8(5) . . . . ?
C31 P3 C25 C26 -34.9(5) . . . . ?
C31 P3 C25 C30 148.5(5) . . . . ?
C31 C32 C33 C34 1.2(9) . . . . ?
C25 P3 C37 C102 -162.6(4) . . . . ?
C25 P3 C37 C38 22.8(5) . . . . ?
C25 P3 C39 C40 -146.7(5) . . . . ?
C25 P3 C39 C44 34.5(5) . . . . ?
C25 P3 C31 C32 -107.4(5) . . . . ?
C25 P3 C31 C36 71.4(5) . . . . ?
C25 C26 C27 C28 -0.9(10) . . . . ?
C25 C30 C29 C28 -2.2(12) . . . . ?
C102 C37 C38 C99 -3.3(9) . . . . ?
C102 C101 C100 C99 -2.4(10) . . . . ?
C40 C39 C44 C43 1.0(9) . . . . ?
C42 C43 C44 C39 -1.8(10) . . . . ?
C38 C37 C102 C101 4.2(8) . . . . ?
C32 C31 C36 C35 0.5(9) . . . . ?
C32 C33 C34 C35 -0.4(11) . . . . ?
C26 C25 C30 C29 2.4(10) . . . . ?
C26 C27 C28 C29 1.1(12) . . . . ?
C101 C100 C99 C38 3.3(11) . . . . ?
C43 C42 C41 C40 -0.3(11) . . . . ?
C44 C39 C40 C41 0.2(9) . . . . ?
C41 C42 C43 C44 1.5(11) . . . . ?
C33 C34 C35 C36 -0.3(12) . . . . ?
C34 C35 C36 C31 0.3(11) . . . . ?
C27 C28 C29 C30 0.4(12) . . . . ?
C36 C31 C32 C33 -1.2(8) . . . . ?
C30 C25 C26 C27 -0.9(9) . . . . ?
N3 C85 C90 C89 -175(2) . . . . ?
N3 C85 C86 C87 169(2) . . . . ?
N3 C91 C96 C95 -178.8(18) . . . . ?
N3 C91 C92 C93 178.7(18) . . . . ?
C97 N3 C85 C90 44(3) . . . . ?
C97 N3 C85 C86 -138.9(16) . . . . ?
C97 N3 C91 C96 54.5(15) . . . . ?
C97 N3 C91 C92 -124.3(12) . . . . ?
C85 N3 C97 O47 174.1(13) . . . . ?
C85 C90 C89 C88 -5(3) . . . . ?
C85 C86 C87 C88 18(4) . . . . ?
C98 N3 C97 O47 -1.0(13) . . . . ?
C98 N3 C85 C90 -140.6(18) . . . . ?
C98 N3 C85 C86 36(2) . . . . ?
C98 N3 C91 C96 -120.7(12) . . . . ?
C98 N3 C91 C92 60.5(18) . . . . ?
C90 C85 C86 C87 -14(3) . . . . ?
C86 C85 C90 C89 9(3) . . . . ?
C89 C88 C87 C86 -17(5) . . . . ?
C87 C88 C89 C90 9(4) . . . . ?
N1 C69 C74 C73 -176(3) . . . . ?
N1 C69 C70 C71 -179.0(19) . . . . ?
C69 N1 C75 O45 177(3) . . . . ?
C69 C74 C73 C72 -11(7) . . . . ?
C71 C72 C73 C74 9(7) . . . . ?
C75 N1 C69 C74 148(3) . . . . ?
C75 N1 C69 C70 -34(4) . . . . ?
C74 C69 C70 C71 -1(3) . . . . ?
C70 C69 C74 C73 7(4) . . . . ?
C70 C71 C72 C73 -3(5) . . . . ?
C72 C71 C70 C69 0(3) . . . . ?
C76 N1 C69 C74 -32(3) . . . . ?
C76 N1 C69 C70 146(2) . . . . ?
C76 N1 C75 O45 -3(6) . . . . ?
C84 N2 C83 O46 -1(4) . . . . ?
C84 N2 C77 C78 -25(7) . . . . ?
C84 N2 C77 C82 155(5) . . . . ?
C78 C79 C80 C81 4(5) . . . . ?
C79 C78 C77 N2 -180(4) . . . . ?
C79 C78 C77 C82 1(7) . . . . ?
C79 C80 C81 C82 -6(7) . . . . ?
C81 C82 C77 N2 178(5) . . . . ?
C81 C82 C77 C78 -3(8) . . . . ?
C83 N2 C77 C78 152(4) . . . . ?
C83 N2 C77 C82 -29(7) . . . . ?
C77 N2 C83 O46 -177(3) . . . . ?
C77 C78 C79 C80 -2(5) . . . . ?
C77 C82 C81 C80 5(8) . . . . ?
C91 N3 C97 O47 -176.2(12) . . . . ?
C91 C96 C95 C94 0.0 . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C96 C95 C94 C93 0.0 . . . . ?
C95 C94 C93 C92 0.0 . . . . ?
C94 C93 C92 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
O7 Mo11 O26 Mo4 -30.4(4) . . . . ?
O7 Mo11 O29 Mo6 20.0(6) . . . . ?
O7 Mo12 O27 Mo11 20.0(5) . . . . ?
O7 Mo12 O30 Mo9 -32.5(4) . . . . ?
O7 Mo6 O28 Mo12 16.1(5) . . . . ?
O7 Mo6 O17 Mo7 -29.9(4) . . . . ?
O7 P1 O2 Mo5 -66.2(10) . . . . ?
O7 P1 O2 Mo4 62.9(11) . . . . ?
O7 P1 O2 Mo3 -177.1(8) . . . . ?
O7 P1 O5 Mo10 -49.1(12) . . . . ?
O7 P1 O5 Mo2 -176.7(8) . . . . ?
O7 P1 O5 Mo9 73.8(10) . . . . ?
O7 P1 O4 Mo8 -58.4(12) . . . . ?
O7 P1 O4 Mo7 65.1(12) . . . . ?
O7 P1 O4 Mo1 -175.2(8) . . . . ?
O2 Mo5 O14 Mo4 22.0(6) . . . . ?
O2 Mo5 O16 Mo6 -33.0(4) . . . . ?
O2 Mo4 O24 Mo10 -30.8(5) . . . . ?
O2 Mo4 O13 Mo3 18.6(6) . . . . ?
O2 Mo3 O11 Mo1 -29.7(5) . . . . ?
O2 Mo3 O12 Mo5 15.2(5) . . . . ?
O2 P1 O7 Mo11 -51.5(11) . . . . ?
O2 P1 O7 Mo12 -177.0(8) . . . . ?
O2 P1 O7 Mo6 72.3(10) . . . . ?
O2 P1 O5 Mo10 60.3(12) . . . . ?
O2 P1 O5 Mo2 -67.3(10) . . . . ?
O2 P1 O5 Mo9 -176.8(8) . . . . ?
O2 P1 O4 Mo8 -175.3(9) . . . . ?
O2 P1 O4 Mo7 -51.8(13) . . . . ?
O2 P1 O4 Mo1 67.9(12) . . . . ?
O5 Mo10 O25 Mo11 -28.0(5) . . . . ?
O5 Mo10 O23 Mo9 20.1(6) . . . . ?
O5 Mo2 O21 Mo10 19.0(6) . . . . ?
O5 Mo2 O10 Mo3 -31.4(5) . . . . ?
O5 Mo9 O22 Mo2 16.3(6) . . . . ?
O5 Mo9 O31 Mo8 -29.0(4) . . . . ?
O5 P1 O7 Mo11 59.4(11) . . . . ?
O5 P1 O7 Mo12 -66.1(10) . . . . ?
O5 P1 O7 Mo6 -176.8(8) . . . . ?
O5 P1 O2 Mo5 -176.6(8) . . . . ?
O5 P1 O2 Mo4 -47.5(12) . . . . ?
O5 P1 O2 Mo3 72.5(10) . . . . ?
O5 P1 O4 Mo8 62.3(13) . . . . ?
O5 P1 O4 Mo7 -174.3(9) . . . . ?
O5 P1 O4 Mo1 -54.5(12) . . . . ?
O4 Mo8 O20 Mo7 18.2(5) . . . . ?
O4 Mo8 O32 Mo12 -29.3(5) . . . . ?
O4 Mo7 O18 Mo1 19.4(5) . . . . ?
O4 Mo7 O15 Mo5 -27.8(4) . . . . ?
O4 Mo1 O19 Mo8 18.0(5) . . . . ?
O4 Mo1 O9 Mo2 -28.6(4) . . . . ?
O4 P1 O7 Mo11 -174.0(9) . . . . ?
O4 P1 O7 Mo12 60.5(11) . . . . ?
O4 P1 O7 Mo6 -50.2(11) . . . . ?
O4 P1 O2 Mo5 55.5(12) . . . . ?
O4 P1 O2 Mo4 -175.4(10) . . . . ?
O4 P1 O2 Mo3 -55.4(12) . . . . ?
O4 P1 O5 Mo10 -173.4(10) . . . . ?
O4 P1 O5 Mo2 59.0(12) . . . . ?
O4 P1 O5 Mo9 -50.5(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_comp-2_sg
_database_code_depnum_ccdc_archive 'CCDC 2173124'
loop_
_audit_author_name
_audit_author_address
'Neeraj Kumar Mishra '
;School of Physical Science, Jawaharlal Nehru University
India
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_audit_creation_date             2023-01-30
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.01.20 svn.r024a95a1 for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo12 O40 P, 3(C24 H20 P), 1.75[C8H9NO]'
_chemical_formula_sum            'C86 H75.75 Mo12 N1.75 O41.75 P4'
_chemical_formula_weight         3076.89
_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'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.219(3)
_cell_length_b                   25.074(6)
_cell_length_c                   27.423(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.437(11)
_cell_angle_gamma                90
_cell_volume                     9695(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0638
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0997 after correction.
The Ratio of minimum to maximum transmission is 0.6632.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6008
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of water and methanol  by slow evaporation'
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.175
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1447
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            317477
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.105
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12616
_reflns_number_total             17041
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       APEX2(Bruker,2014)
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.000103(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         17041
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+101.7787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C69) \\sim Ueq, Uanis(P4) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C62) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C71) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C70)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 P4, C61, C49, C55, C67, C66, C62, C50, C54, C60, C56, C72, C68, C65, C63, C51,
  C53, C52, C59, C57, C71, C69, C70, C64, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O3(0.83) O5(0.83) O7(0.83) O1(0.83) O2(0.17) O6(0.17) O8(0.17)
 O4(0.17)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C2(H2), C41(H41), C17(H17), C20(H20), C22(H22), C42(H42),
 C38(H38), C26(H26), C36(H36), C66(H66), C3(H3), C45(H45), C4(H4), C24(H24),
 C21(H21), C63(H63), C12(H12), C32(H32), C62(H62), C35(H35), C28(H28), C8(H8),
 C34(H34), C48(H48), C9(H9), C39(H39), C46(H46), C5(H5), C27(H27), C47(H47),
 C6(H6), C30(H30), C44(H44), C15(H15), C16(H16), C29(H29), C33(H33), C23(H23),
 C11(H11), C10(H10), C65(H65), C64(H64), C40(H40), C71(H71), C60(H60), C50(H50),
  C51(H51), C53(H53), C56(H56), C54(H54), C72(H72), C68(H68), C52(H52),
 C59(H59), C58(H58), C70(H70), C57(H57), C69(H69)
;
_atom_sites_solution_hydrogens   geom
_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
Mo5 Mo 1.17952(4) 0.78582(3) 0.30001(2) 0.02492(15) Uani 1 1 d . . . . .
Mo1 Mo 1.18960(5) 0.73944(3) 0.42758(2) 0.02543(16) Uani 1 1 d . . . . .
Mo3 Mo 1.09830(5) 0.86540(3) 0.44493(2) 0.02700(16) Uani 1 1 d . . . . .
Mo6 Mo 1.05020(5) 0.90024(3) 0.31393(2) 0.02711(16) Uani 1 1 d . . . . .
Mo2 Mo 0.99016(5) 0.75314(3) 0.48699(2) 0.02886(17) Uani 1 1 d . . . . .
Mo10 Mo 0.85535(5) 0.89447(3) 0.38956(2) 0.02799(16) Uani 1 1 d . . . . .
Mo9 Mo 0.84786(5) 0.68342(3) 0.27453(2) 0.03036(17) Uani 1 1 d . . . . .
Mo4 Mo 0.96013(5) 0.80267(3) 0.23020(2) 0.02941(17) Uani 1 1 d . . . . .
Mo8 Mo 1.07818(5) 0.65559(3) 0.32644(2) 0.03136(17) Uani 1 1 d . . . . .
Mo11 Mo 0.75849(5) 0.77176(3) 0.41373(3) 0.03720(19) Uani 1 1 d . . . . .
Mo12 Mo 0.74870(5) 0.81630(3) 0.29360(3) 0.03542(18) Uani 1 1 d . . . . .
Mo7 Mo 0.89557(5) 0.65049(3) 0.39799(3) 0.03594(18) Uani 1 1 d . . . . .
P2 P 1.40122(13) 0.66574(8) 0.20075(7) 0.0231(4) Uani 1 1 d . . . . .
P3 P 0.53470(13) 0.86832(8) 0.52217(7) 0.0276(4) Uani 1 1 d . . . . .
P4 P 1.2103(3) 0.59238(10) 0.58532(11) 0.0839(12) Uani 1 1 d . U . . .
P1 P 0.97098(13) 0.77648(8) 0.35842(7) 0.0214(4) Uani 1 1 d . . . . .
O41 O 0.7871(4) 0.6485(3) 0.2290(2) 0.0530(18) Uani 1 1 d . . . . .
O42 O 0.8160(4) 0.9551(2) 0.4020(2) 0.0463(15) Uani 1 1 d . . . . .
O38 O 1.0877(4) 0.9615(2) 0.3020(2) 0.0352(13) Uani 1 1 d . . . . .
O33 O 1.2985(4) 0.7199(2) 0.4510(2) 0.0486(16) Uani 1 1 d . . . . .
O16 O 1.0426(4) 0.8204(2) 0.4940(2) 0.0417(15) Uani 1 1 d . . . . .
O20 O 0.9390(4) 0.9115(2) 0.3390(2) 0.0398(14) Uani 1 1 d . . . . .
O40 O 1.1461(4) 0.6028(2) 0.3172(2) 0.0393(14) Uani 1 1 d . . . . .
O43 O 0.6690(4) 0.7646(3) 0.4475(2) 0.0504(17) Uani 1 1 d . . . . .
O36 O 0.9363(4) 0.8150(2) 0.17080(19) 0.0417(14) Uani 1 1 d . . . . .
C14 C 1.3393(6) 0.7439(3) 0.1333(3) 0.039(2) Uani 1 1 d . . . . .
H14 H 1.309693 0.715581 0.114042 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4933(5) 0.8772(3) 0.4577(3) 0.0282(17) Uani 1 1 d . . . . .
O9 O 1.1662(4) 0.8587(2) 0.3027(2) 0.0407(14) Uani 1 1 d . . . . .
O21 O 0.7791(4) 0.8505(2) 0.4211(2) 0.0499(16) Uani 1 1 d . . . . .
O13 O 1.1445(4) 0.6832(2) 0.38924(18) 0.0429(15) Uani 1 1 d . . . . .
O24 O 0.9575(4) 0.6851(2) 0.4502(2) 0.0473(16) Uani 1 1 d . . . . .
O12 O 1.2135(4) 0.7742(2) 0.36492(19) 0.0386(14) Uani 1 1 d . . . . .
C18 C 1.4356(6) 0.7739(3) 0.2072(3) 0.0354(19) Uani 1 1 d . . . . .
H18 H 1.471585 0.766187 0.238038 0.042 Uiso 1 1 calc R U . . .
O15 O 1.1953(4) 0.8162(2) 0.4487(2) 0.0414(15) Uani 1 1 d . . . . .
O23 O 0.7665(4) 0.8798(2) 0.3279(2) 0.0482(16) Uani 1 1 d . . . . .
C2 C 1.5449(5) 0.6710(3) 0.2790(3) 0.0289(17) Uani 1 1 d . . . . .
H2 H 1.587767 0.668115 0.255312 0.035 Uiso 1 1 calc R U . . .
O19 O 0.9621(4) 0.8866(2) 0.4318(2) 0.0437(15) Uani 1 1 d . . . . .
O11 O 1.0880(4) 0.7882(2) 0.2368(2) 0.0434(15) Uani 1 1 d . . . . .
O17 O 1.1210(4) 0.7268(2) 0.4781(2) 0.0394(14) Uani 1 1 d . . . . .
O30 O 0.9180(4) 0.7349(2) 0.2370(2) 0.0413(14) Uani 1 1 d . . . . .
O29 O 0.8281(4) 0.6451(3) 0.3293(2) 0.0478(16) Uani 1 1 d . . . . .
O14 O 1.1326(4) 0.7101(2) 0.29727(19) 0.0407(14) Uani 1 1 d . . . . .
O3 O 1.0350(4) 0.7807(2) 0.4072(2) 0.0237(13) Uani 0.83 1 d . . P A 2
C41 C 0.5236(6) 0.8859(4) 0.3748(3) 0.053(3) Uani 1 1 d . . . . .
H41 H 0.567002 0.887959 0.351225 0.063 Uiso 1 1 calc R U . . .
O26 O 0.8704(4) 0.7728(2) 0.4654(2) 0.0485(16) Uani 1 1 d . . . . .
C17 C 1.4271(7) 0.8263(3) 0.1895(4) 0.052(3) Uani 1 1 d . . . . .
H17 H 1.457022 0.854720 0.208518 0.062 Uiso 1 1 calc R U . . .
C20 C 1.5107(5) 0.6522(3) 0.1251(3) 0.0294(18) Uani 1 1 d . . . . .
H20 H 1.492558 0.687505 0.115391 0.035 Uiso 1 1 calc R U . . .
C19 C 1.4817(5) 0.6304(3) 0.1670(3) 0.0234(16) Uani 1 1 d . . . . .
O27 O 0.9984(4) 0.6214(3) 0.3741(2) 0.0525(17) Uani 1 1 d . . . . .
C25 C 0.4519(5) 0.8998(3) 0.5570(3) 0.0289(17) Uani 1 1 d . . . . .
C13 C 1.3903(5) 0.7337(3) 0.1787(3) 0.0251(17) Uani 1 1 d . . . . .
C22 C 1.5922(5) 0.5704(3) 0.1112(3) 0.0333(19) Uani 1 1 d . . . . .
H22 H 1.628621 0.549589 0.091544 0.040 Uiso 1 1 calc R U . . .
O22 O 0.6964(5) 0.7869(3) 0.3524(2) 0.0561(18) Uani 1 1 d . . . . .
O18 O 1.1077(4) 0.8896(3) 0.38348(19) 0.0423(15) Uani 1 1 d . . . . .
O39 O 0.8478(4) 0.5976(2) 0.4225(2) 0.0465(16) Uani 1 1 d . . . . .
O25 O 0.7926(4) 0.7047(2) 0.4013(2) 0.0523(17) Uani 1 1 d . . . . .
C7 C 1.2853(5) 0.6350(3) 0.1922(2) 0.0259(17) Uani 1 1 d . . . . .
O28 O 0.9746(4) 0.6464(3) 0.2794(2) 0.0477(16) Uani 1 1 d . . . . .
O31 O 0.8409(4) 0.8264(2) 0.2544(2) 0.0463(15) Uani 1 1 d . . . . .
C42 C 0.5581(6) 0.8833(4) 0.4243(3) 0.039(2) Uani 1 1 d . . . . .
H42 H 0.624209 0.885653 0.435129 0.047 Uiso 1 1 calc R U . . .
O44 O 0.6467(4) 0.8271(3) 0.2568(2) 0.0563(18) Uani 1 1 d . . . . .
O10 O 0.9984(4) 0.8780(2) 0.2524(2) 0.0469(16) Uani 1 1 d . . . . .
C38 C 0.3958(5) 0.8752(3) 0.4412(3) 0.038(2) Uani 1 1 d . . . . .
H38 H 0.351525 0.870896 0.464054 0.046 Uiso 1 1 calc R U . . .
C1 C 1.4465(5) 0.6666(3) 0.2644(3) 0.0249(16) Uani 1 1 d . . . . .
C26 C 0.4252(5) 0.8761(3) 0.5994(3) 0.0349(19) Uani 1 1 d . . . . .
H26 H 0.446266 0.841115 0.608574 0.042 Uiso 1 1 calc R U . . .
O32 O 0.7693(4) 0.7381(2) 0.2827(2) 0.0466(15) Uani 1 1 d . . . . .
C31 C 0.6496(5) 0.8980(3) 0.5374(3) 0.0279(17) Uani 1 1 d . . . . .
C36 C 0.6593(5) 0.9503(3) 0.5544(3) 0.0333(19) Uani 1 1 d . . . . .
H36 H 0.605069 0.969706 0.561134 0.040 Uiso 1 1 calc R U . . .
C66 C 1.2670(7) 0.6963(4) 0.5751(3) 0.052(2) Uani 1 1 d . U . . .
H66 H 1.298511 0.682992 0.549092 0.063 Uiso 1 1 calc R U . . .
O34 O 0.9884(5) 0.7351(2) 0.5450(2) 0.0476(16) Uani 1 1 d . . . . .
C3 C 1.5785(6) 0.6794(3) 0.3273(3) 0.0351(19) Uani 1 1 d . . . . .
H3 H 1.644861 0.682641 0.336941 0.042 Uiso 1 1 calc R U . . .
C45 C 0.4911(7) 0.7088(4) 0.5214(3) 0.049(2) Uani 1 1 d . . . . .
H45 H 0.458932 0.682921 0.500041 0.059 Uiso 1 1 calc R U . . .
C4 C 1.5175(6) 0.6831(3) 0.3619(3) 0.038(2) Uani 1 1 d . . . . .
H4 H 1.541708 0.689322 0.395371 0.045 Uiso 1 1 calc R U . . .
C24 C 1.5098(5) 0.5785(3) 0.1819(3) 0.0307(18) Uani 1 1 d . . . . .
H24 H 1.491420 0.563900 0.211214 0.037 Uiso 1 1 calc R U . . .
C43 C 0.5409(5) 0.7983(3) 0.5372(3) 0.0317(18) Uani 1 1 d . . . . .
C61 C 1.2144(8) 0.6623(4) 0.6007(3) 0.056(2) Uani 1 1 d . U . . .
C21 C 1.5666(5) 0.6223(3) 0.0974(3) 0.0306(18) Uani 1 1 d . . . . .
H21 H 1.587503 0.637387 0.068913 0.037 Uiso 1 1 calc R U . . .
C63 C 1.1754(7) 0.7345(4) 0.6503(4) 0.053(2) Uani 1 1 d . U . . .
H63 H 1.143790 0.747992 0.676126 0.064 Uiso 1 1 calc R U . . .
C12 C 1.2066(5) 0.6666(3) 0.1986(3) 0.0334(19) Uani 1 1 d . . . . .
H12 H 1.213876 0.703818 0.204128 0.040 Uiso 1 1 calc R U . . .
C32 C 0.7297(5) 0.8701(4) 0.5275(3) 0.0339(19) Uani 1 1 d . . . . .
H32 H 0.723464 0.834386 0.515838 0.041 Uiso 1 1 calc R U . . .
C62 C 1.1681(8) 0.6817(4) 0.6381(4) 0.064(3) Uani 1 1 d . U . . .
H62 H 1.131321 0.658407 0.655346 0.077 Uiso 1 1 calc R U . . .
C35 C 0.7494(6) 0.9743(3) 0.5617(3) 0.040(2) Uani 1 1 d . . . . .
H35 H 0.756807 1.009663 0.574098 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3348(6) 0.9540(4) 0.6134(3) 0.043(2) Uani 1 1 d . . . . .
H28 H 0.295958 0.972964 0.633135 0.051 Uiso 1 1 calc R U . . .
C8 C 1.2758(6) 0.5804(3) 0.1848(3) 0.038(2) Uani 1 1 d . . . . .
H8 H 1.329161 0.558818 0.180886 0.046 Uiso 1 1 calc R U . . .
C34 C 0.8262(6) 0.9462(4) 0.5506(3) 0.047(2) Uani 1 1 d . . . . .
H34 H 0.886564 0.963021 0.554054 0.056 Uiso 1 1 calc R U . . .
C48 C 0.5885(6) 0.7828(4) 0.5827(3) 0.039(2) Uani 1 1 d . . . . .
H48 H 0.622975 0.808368 0.603535 0.047 Uiso 1 1 calc R U . . .
C9 C 1.1849(6) 0.5581(4) 0.1832(3) 0.045(2) Uani 1 1 d . . . . .
H9 H 1.176832 0.520882 0.177684 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3644(6) 0.8796(4) 0.3917(3) 0.043(2) Uani 1 1 d . . . . .
H39 H 0.298376 0.878544 0.380450 0.051 Uiso 1 1 calc R U . . .
C46 C 0.5358(7) 0.6935(4) 0.5669(4) 0.052(3) Uani 1 1 d . . . . .
H46 H 0.532371 0.657391 0.577095 0.063 Uiso 1 1 calc R U . . .
C5 C 1.4203(6) 0.6779(4) 0.3484(3) 0.042(2) Uani 1 1 d . . . . .
H5 H 1.378168 0.680475 0.372491 0.050 Uiso 1 1 calc R U . . .
C27 C 0.3675(5) 0.9039(4) 0.6281(3) 0.039(2) Uani 1 1 d . . . . .
H27 H 0.350942 0.888529 0.657538 0.047 Uiso 1 1 calc R U . . .
C47 C 0.5853(6) 0.7300(4) 0.5975(3) 0.046(2) Uani 1 1 d . . . . .
H47 H 0.617050 0.719202 0.628507 0.055 Uiso 1 1 calc R U . . .
C6 C 1.3858(6) 0.6691(3) 0.3002(3) 0.0309(18) Uani 1 1 d . . . . .
H6 H 1.319497 0.664757 0.290992 0.037 Uiso 1 1 calc R U . . .
C30 C 0.4157(5) 0.9501(3) 0.5426(3) 0.039(2) Uani 1 1 d . . . . .
H30 H 0.431319 0.966050 0.513258 0.047 Uiso 1 1 calc R U . . .
C44 C 0.4927(6) 0.7613(3) 0.5065(3) 0.037(2) Uani 1 1 d . . . . .
H44 H 0.460741 0.771808 0.475392 0.044 Uiso 1 1 calc R U . . .
O5 O 0.8757(4) 0.8033(2) 0.3615(2) 0.0250(13) Uani 0.83 1 d . . P A 2
C15 C 1.3316(7) 0.7970(4) 0.1159(4) 0.054(3) Uani 1 1 d . . . . .
H15 H 1.296620 0.804894 0.084817 0.065 Uiso 1 1 calc R U . . .
C16 C 1.3755(7) 0.8368(4) 0.1446(5) 0.060(3) Uani 1 1 d . . . . .
H16 H 1.370125 0.872537 0.133136 0.072 Uiso 1 1 calc R U . . .
C29 C 0.3570(6) 0.9768(4) 0.5711(4) 0.051(3) Uani 1 1 d . . . . .
H29 H 0.332267 1.010872 0.561269 0.061 Uiso 1 1 calc R U . . .
C33 C 0.8185(6) 0.8939(4) 0.5345(3) 0.041(2) Uani 1 1 d . . . . .
H33 H 0.873221 0.874637 0.528237 0.049 Uiso 1 1 calc R U . . .
C23 C 1.5644(5) 0.5490(3) 0.1536(3) 0.0340(19) Uani 1 1 d . . . . .
H23 H 1.582973 0.513829 0.163382 0.041 Uiso 1 1 calc R U . . .
C11 C 1.1180(5) 0.6429(4) 0.1968(3) 0.037(2) Uani 1 1 d . . . . .
H11 H 1.064183 0.664194 0.200815 0.045 Uiso 1 1 calc R U . . .
O7 O 0.9550(4) 0.7173(2) 0.3447(2) 0.0244(13) Uani 0.83 1 d . . P A 2
C10 C 1.1075(6) 0.5887(4) 0.1893(3) 0.051(3) Uani 1 1 d . . . . .
H10 H 1.046816 0.572615 0.188292 0.061 Uiso 1 1 calc R U . . .
C65 C 1.2735(7) 0.7502(4) 0.5875(3) 0.048(2) Uani 1 1 d . U . . .
H65 H 1.308990 0.773928 0.569945 0.058 Uiso 1 1 calc R U . . .
C64 C 1.2289(6) 0.7685(4) 0.6249(3) 0.046(2) Uani 1 1 d . U . . .
H64 H 1.234284 0.805102 0.633926 0.055 Uiso 1 1 calc R U . . .
C40 C 0.4278(7) 0.8855(4) 0.3589(3) 0.055(3) Uani 1 1 d . . . . .
H40 H 0.405762 0.889456 0.324930 0.066 Uiso 1 1 calc R U . . .
C49 C 1.2687(10) 0.5812(4) 0.5329(4) 0.077(3) Uani 1 1 d . U . . .
O1 O 1.0190(4) 0.8040(2) 0.31760(19) 0.0203(12) Uani 0.83 1 d . . P A 2
O35 O 1.1459(4) 0.9133(2) 0.48237(19) 0.0346(13) Uani 1 1 d . . . . .
O37 O 1.2795(4) 0.7790(2) 0.2755(2) 0.0395(14) Uani 1 1 d . . . . .
C71 C 0.9289(10) 0.5922(5) 0.5368(4) 0.082(3) Uani 1 1 d . U . . .
H71 H 0.883995 0.617261 0.521990 0.099 Uiso 1 1 calc R U . . .
C60 C 1.2840(9) 0.5724(5) 0.6833(4) 0.078(3) Uani 1 1 d . U . . .
H60 H 1.276522 0.609534 0.688737 0.094 Uiso 1 1 calc R U . . .
C55 C 1.2634(9) 0.5524(4) 0.6364(4) 0.078(3) Uani 1 1 d . U . . .
C50 C 1.2190(11) 0.5889(4) 0.4847(4) 0.084(3) Uani 1 1 d . U . . .
H50 H 1.154170 0.599154 0.479763 0.101 Uiso 1 1 calc R U . . .
C51 C 1.2693(11) 0.5808(5) 0.4457(5) 0.092(3) Uani 1 1 d . U . . .
H51 H 1.236116 0.583710 0.413431 0.111 Uiso 1 1 calc R U . . .
C53 C 1.4131(12) 0.5622(5) 0.4987(5) 0.103(4) Uani 1 1 d . U . . .
H53 H 1.478806 0.553682 0.502996 0.123 Uiso 1 1 calc R U . . .
C56 C 1.2812(10) 0.4983(5) 0.6268(5) 0.099(4) Uani 1 1 d . U . . .
H56 H 1.273610 0.484652 0.594235 0.119 Uiso 1 1 calc R U . . .
C54 C 1.3631(11) 0.5682(5) 0.5386(5) 0.096(4) Uani 1 1 d . U . . .
H54 H 1.395342 0.563258 0.570860 0.115 Uiso 1 1 calc R U . . .
C72 C 1.0211(9) 0.6072(5) 0.5505(4) 0.076(3) Uani 1 1 d . U . . .
H72 H 1.038616 0.643184 0.545783 0.091 Uiso 1 1 calc R U . . .
C68 C 1.0609(12) 0.5198(6) 0.5807(6) 0.121(5) Uani 1 1 d . U . . .
H68 H 1.106094 0.494456 0.594903 0.145 Uiso 1 1 calc R U . . .
C67 C 1.0894(10) 0.5718(4) 0.5707(4) 0.082(3) Uani 1 1 d . U . . .
C52 C 1.3608(12) 0.5693(5) 0.4502(5) 0.094(4) Uani 1 1 d . U . . .
H52 H 1.392038 0.565764 0.421785 0.112 Uiso 1 1 calc R U . . .
C59 C 1.3152(9) 0.5401(5) 0.7224(4) 0.083(3) Uani 1 1 d . U . . .
H59 H 1.330247 0.554766 0.754365 0.100 Uiso 1 1 calc R U . . .
C58 C 1.3243(10) 0.4864(5) 0.7148(5) 0.099(4) Uani 1 1 d . U . . .
H58 H 1.340262 0.463328 0.742069 0.119 Uiso 1 1 calc R U . . .
C70 C 0.9020(11) 0.5411(5) 0.5446(5) 0.106(4) Uani 1 1 d . U . . .
H70 H 0.839384 0.529987 0.532627 0.127 Uiso 1 1 calc R U . . .
C57 C 1.3103(11) 0.4655(5) 0.6671(5) 0.104(4) Uani 1 1 d . U . . .
H57 H 1.320681 0.428584 0.662063 0.125 Uiso 1 1 calc R U . . .
C69 C 0.9639(13) 0.5054(7) 0.5695(6) 0.136(5) Uani 1 1 d . U . . .
H69 H 0.942170 0.471652 0.579070 0.163 Uiso 1 1 calc R U . . .
O2 O 1.0691(16) 0.7524(10) 0.3576(9) 0.013(5) Uani 0.17 1 d . U P A 1
O6 O 0.9236(19) 0.7495(11) 0.4027(10) 0.025(6) Uani 0.17 1 d . U P A 1
O8 O 0.9064(18) 0.7723(11) 0.3119(10) 0.021(6) Uani 0.17 1 d . U P A 1
O4 O 0.9835(18) 0.8366(10) 0.3735(9) 0.017(6) Uani 0.17 1 d . U P A 1


_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
Mo5 O9 1.839(5) . y
Mo5 O12 1.807(5) . y
Mo5 O11 2.030(6) . y
Mo5 O14 2.011(5) . y
Mo5 O1 2.437(5) . y
Mo5 O37 1.657(5) . y
Mo5 O2 2.51(2) . y
Mo1 O33 1.671(6) . y
Mo1 O13 1.825(5) . y
Mo1 O12 1.995(5) . y
Mo1 O15 2.008(5) . y
Mo1 O17 1.823(5) . y
Mo1 O3 2.429(6) . y
Mo1 O2 2.42(2) . y
Mo3 O16 1.997(5) . y
Mo3 O15 1.844(6) . y
Mo3 O19 1.995(6) . y
Mo3 O3 2.480(6) . y
Mo3 O18 1.812(5) . y
Mo3 O35 1.666(5) . y
Mo3 O4 2.49(3) . y
Mo6 O38 1.673(5) . y
Mo6 O20 1.825(5) . y
Mo6 O9 2.008(5) . y
Mo6 O18 1.993(5) . y
Mo6 O10 1.838(6) . y
Mo6 O1 2.458(6) . y
Mo6 O4 2.55(2) . y
Mo2 O16 1.843(5) . y
Mo2 O24 2.006(5) . y
Mo2 O17 2.018(6) . y
Mo2 O3 2.456(6) . y
Mo2 O26 1.798(6) . y
Mo2 O34 1.657(5) . y
Mo2 O6 2.38(3) . y
Mo10 O42 1.671(5) . y
Mo10 O20 1.988(5) . y
Mo10 O21 1.839(6) . y
Mo10 O23 2.009(6) . y
Mo10 O19 1.798(6) . y
Mo10 O5 2.441(6) . y
Mo10 O4 2.41(2) . y
Mo9 O41 1.671(6) . y
Mo9 O30 1.997(5) . y
Mo9 O29 1.834(6) . y
Mo9 O28 2.016(6) . y
Mo9 O32 1.801(6) . y
Mo9 O7 2.446(5) . y
Mo9 O8 2.55(3) . y
Mo4 O36 1.649(5) . y
Mo4 O11 1.840(6) . y
Mo4 O30 1.819(6) . y
Mo4 O31 1.989(5) . y
Mo4 O10 2.038(6) . y
Mo4 O1 2.434(5) . y
Mo4 O8 2.57(3) . y
Mo8 O40 1.677(5) . y
Mo8 O13 1.978(5) . y
Mo8 O14 1.807(5) . y
Mo8 O27 2.028(6) . y
Mo8 O28 1.843(6) . y
Mo8 O7 2.436(6) . y
Mo8 O2 2.58(2) . y
Mo11 O43 1.677(5) . y
Mo11 O21 2.002(6) . y
Mo11 O26 1.990(6) . y
Mo11 O22 1.835(6) . y
Mo11 O25 1.794(6) . y
Mo11 O5 2.464(6) . y
Mo11 O6 2.47(3) . y
Mo12 O23 1.850(6) . y
Mo12 O22 2.002(6) . y
Mo12 O31 1.818(6) . y
Mo12 O44 1.678(6) . y
Mo12 O32 2.011(6) . y
Mo12 O5 2.441(6) . y
Mo12 O8 2.49(3) . y
Mo7 O24 1.803(6) . y
Mo7 O29 2.005(6) . y
Mo7 O27 1.829(6) . y
Mo7 O39 1.669(5) . y
Mo7 O25 2.010(6) . y
Mo7 O7 2.445(6) . y
Mo7 O6 2.52(3) . y
P2 C19 1.796(7) . ?
P2 C13 1.809(7) . ?
P2 C7 1.808(7) . ?
P2 C1 1.782(7) . ?
P3 C37 1.802(7) . ?
P3 C25 1.792(8) . ?
P3 C31 1.795(7) . ?
P3 C43 1.802(8) . ?
P4 C61 1.803(10) . ?
P4 C49 1.772(14) . ?
P4 C55 1.805(11) . ?
P4 C67 1.791(13) . ?
P1 O3 1.521(6) . ?
P1 O5 1.525(6) . ?
P1 O7 1.542(6) . ?
P1 O1 1.547(6) . ?
P1 O2 1.52(2) . ?
P1 O6 1.61(3) . ?
P1 O8 1.48(3) . ?
P1 O4 1.57(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(11) . ?
C14 C15 1.413(12) . ?
C37 C42 1.390(11) . ?
C37 C38 1.403(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.401(12) . ?
C18 C13 1.383(11) . ?
C2 H2 0.9500 . ?
C2 C1 1.410(10) . ?
C2 C3 1.363(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(11) . ?
C41 C40 1.375(13) . ?
C17 H17 0.9500 . ?
C17 C16 1.374(14) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(10) . ?
C20 C21 1.389(10) . ?
C19 C24 1.406(10) . ?
C25 C26 1.403(10) . ?
C25 C30 1.400(11) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(11) . ?
C22 C23 1.384(11) . ?
C7 C12 1.400(10) . ?
C7 C8 1.387(11) . ?
C42 H42 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.376(11) . ?
C1 C6 1.388(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(11) . ?
C31 C36 1.391(11) . ?
C31 C32 1.394(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.407(11) . ?
C66 H66 0.9500 . ?
C66 C61 1.385(13) . ?
C66 C65 1.395(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(12) . ?
C45 C44 1.380(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(12) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(10) . ?
C43 C48 1.397(11) . ?
C43 C44 1.374(11) . ?
C61 C62 1.375(15) . ?
C21 H21 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.368(13) . ?
C63 C64 1.387(13) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(11) . ?
C62 H62 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.367(12) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(12) . ?
C28 C29 1.366(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(11) . ?
C34 H34 0.9500 . ?
C34 C33 1.383(13) . ?
C48 H48 0.9500 . ?
C48 C47 1.387(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.362(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.373(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(11) . ?
C27 H27 0.9500 . ?
C47 H47 0.9500 . ?
C6 H6 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.387(12) . ?
C44 H44 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.371(14) . ?
C16 H16 0.9500 . ?
C29 H29 0.9500 . ?
C33 H33 0.9500 . ?
C23 H23 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.381(13) . ?
C10 H10 0.9500 . ?
C65 H65 0.9500 . ?
C65 C64 1.354(13) . ?
C64 H64 0.9500 . ?
C40 H40 0.9500 . ?
C49 C50 1.431(15) . ?
C49 C54 1.370(18) . ?
C71 H71 0.9500 . ?
C71 C72 1.368(16) . ?
C71 C70 1.361(16) . ?
C60 H60 0.9500 . ?
C60 C55 1.378(15) . ?
C60 C59 1.370(14) . ?
C55 C56 1.411(16) . ?
C50 H50 0.9500 . ?
C50 C51 1.376(18) . ?
C51 H51 0.9500 . ?
C51 C52 1.323(18) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(19) . ?
C53 C52 1.448(18) . ?
C56 H56 0.9500 . ?
C56 C57 1.395(16) . ?
C54 H54 0.9500 . ?
C72 H72 0.9500 . ?
C72 C67 1.377(16) . ?
C68 H68 0.9500 . ?
C68 C67 1.403(16) . ?
C68 C69 1.42(2) . ?
C52 H52 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.371(17) . ?
C58 H58 0.9500 . ?
C58 C57 1.400(17) . ?
C70 H70 0.9500 . ?
C70 C69 1.373(19) . ?
C57 H57 0.9500 . ?
C69 H69 0.9500 . ?

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
O9 Mo5 O11 86.9(2) . . y
O9 Mo5 O14 154.7(2) . . y
O9 Mo5 O1 72.7(2) . . y
O9 Mo5 O2 103.3(6) . . y
O12 Mo5 O9 97.9(2) . . y
O12 Mo5 O11 155.1(3) . . y
O12 Mo5 O14 86.0(2) . . y
O12 Mo5 O1 88.5(2) . . y
O12 Mo5 O2 55.7(6) . . y
O11 Mo5 O1 69.5(2) . . y
O11 Mo5 O2 99.4(6) . . y
O14 Mo5 O11 79.8(2) . . y
O14 Mo5 O1 82.5(2) . . y
O14 Mo5 O2 58.5(6) . . y
O37 Mo5 O9 102.5(3) . . y
O37 Mo5 O12 104.4(3) . . y
O37 Mo5 O11 98.4(3) . . y
O37 Mo5 O14 100.7(3) . . y
O37 Mo5 O1 166.9(2) . . y
O37 Mo5 O2 149.3(6) . . y
O33 Mo1 O13 103.6(3) . . y
O33 Mo1 O12 101.9(3) . . y
O33 Mo1 O15 99.7(3) . . y
O33 Mo1 O17 102.5(3) . . y
O33 Mo1 O3 168.3(3) . . y
O33 Mo1 O2 150.3(6) . . y
O13 Mo1 O12 85.9(2) . . y
O13 Mo1 O15 154.8(3) . . y
O13 Mo1 O3 87.5(2) . . y
O13 Mo1 O2 59.2(6) . . y
O12 Mo1 O15 79.9(2) . . y
O12 Mo1 O3 82.3(2) . . y
O12 Mo1 O2 56.0(6) . . y
O15 Mo1 O3 70.1(2) . . y
O15 Mo1 O2 95.6(6) . . y
O17 Mo1 O13 96.9(2) . . y
O17 Mo1 O12 154.0(3) . . y
O17 Mo1 O15 87.3(2) . . y
O17 Mo1 O3 72.0(2) . . y
O17 Mo1 O2 103.5(6) . . y
O16 Mo3 O3 69.0(2) . . y
O16 Mo3 O4 95.1(6) . . y
O15 Mo3 O16 86.7(2) . . y
O15 Mo3 O19 152.9(2) . . y
O15 Mo3 O3 71.2(2) . . y
O15 Mo3 O4 105.0(6) . . y
O19 Mo3 O16 79.1(2) . . y
O19 Mo3 O3 82.1(2) . . y
O19 Mo3 O4 54.1(6) . . y
O18 Mo3 O16 154.0(3) . . y
O18 Mo3 O15 97.6(3) . . y
O18 Mo3 O19 86.0(2) . . y
O18 Mo3 O3 88.0(2) . . y
O18 Mo3 O4 59.0(6) . . y
O35 Mo3 O16 99.1(2) . . y
O35 Mo3 O15 101.9(3) . . y
O35 Mo3 O19 103.1(3) . . y
O35 Mo3 O3 166.2(2) . . y
O35 Mo3 O18 105.0(3) . . y
O35 Mo3 O4 150.1(6) . . y
O38 Mo6 O20 104.1(3) . . y
O38 Mo6 O9 99.1(2) . . y
O38 Mo6 O18 102.0(3) . . y
O38 Mo6 O10 101.5(3) . . y
O38 Mo6 O1 166.9(2) . . y
O38 Mo6 O4 148.6(6) . . y
O20 Mo6 O9 155.1(2) . . y
O20 Mo6 O18 85.9(2) . . y
O20 Mo6 O10 97.4(3) . . y
O20 Mo6 O1 88.1(2) . . y
O20 Mo6 O4 56.3(6) . . y
O9 Mo6 O1 69.7(2) . . y
O9 Mo6 O4 98.9(6) . . y
O18 Mo6 O9 80.5(2) . . y
O18 Mo6 O1 83.3(2) . . y
O18 Mo6 O4 56.3(6) . . y
O10 Mo6 O9 86.6(2) . . y
O10 Mo6 O18 154.7(3) . . y
O10 Mo6 O1 71.8(2) . . y
O10 Mo6 O4 105.1(6) . . y
O16 Mo2 O24 153.4(2) . . y
O16 Mo2 O17 86.9(2) . . y
O16 Mo2 O3 71.7(2) . . y
O16 Mo2 O6 103.9(7) . . y
O24 Mo2 O17 79.5(2) . . y
O24 Mo2 O3 82.0(2) . . y
O24 Mo2 O6 56.1(7) . . y
O17 Mo2 O3 68.6(2) . . y
O17 Mo2 O6 97.3(7) . . y
O26 Mo2 O16 97.8(3) . . y
O26 Mo2 O24 85.4(2) . . y
O26 Mo2 O17 154.0(3) . . y
O26 Mo2 O3 88.5(2) . . y
O26 Mo2 O6 56.7(7) . . y
O34 Mo2 O16 101.9(3) . . y
O34 Mo2 O24 102.7(3) . . y
O34 Mo2 O17 98.9(3) . . y
O34 Mo2 O3 165.9(3) . . y
O34 Mo2 O26 105.0(3) . . y
O34 Mo2 O6 150.1(7) . . y
O42 Mo10 O20 101.1(3) . . y
O42 Mo10 O21 102.5(3) . . y
O42 Mo10 O23 98.5(3) . . y
O42 Mo10 O19 104.2(3) . . y
O42 Mo10 O5 166.7(3) . . y
O42 Mo10 O4 149.9(6) . . y
O20 Mo10 O23 79.7(2) . . y
O20 Mo10 O5 82.8(2) . . y
O20 Mo10 O4 57.8(6) . . y
O21 Mo10 O20 154.1(3) . . y
O21 Mo10 O23 86.6(2) . . y
O21 Mo10 O5 71.8(2) . . y
O21 Mo10 O4 103.3(6) . . y
O23 Mo10 O5 69.5(2) . . y
O23 Mo10 O4 98.2(6) . . y
O19 Mo10 O20 86.7(2) . . y
O19 Mo10 O21 97.6(3) . . y
O19 Mo10 O23 155.4(3) . . y
O19 Mo10 O5 88.6(2) . . y
O19 Mo10 O4 57.2(6) . . y
O41 Mo9 O30 101.4(3) . . y
O41 Mo9 O29 102.6(3) . . y
O41 Mo9 O28 100.3(3) . . y
O41 Mo9 O32 102.9(3) . . y
O41 Mo9 O7 168.1(3) . . y
O41 Mo9 O8 150.4(7) . . y
O30 Mo9 O28 80.2(2) . . y
O30 Mo9 O7 83.1(2) . . y
O30 Mo9 O8 58.9(6) . . y
O29 Mo9 O30 154.2(3) . . y
O29 Mo9 O28 86.3(2) . . y
O29 Mo9 O7 71.6(2) . . y
O29 Mo9 O8 101.9(6) . . y
O28 Mo9 O7 69.3(2) . . y
O28 Mo9 O8 97.7(6) . . y
O32 Mo9 O30 86.1(2) . . y
O32 Mo9 O29 97.6(3) . . y
O32 Mo9 O28 154.9(3) . . y
O32 Mo9 O7 88.3(2) . . y
O32 Mo9 O8 57.3(6) . . y
O36 Mo4 O11 102.0(3) . . y
O36 Mo4 O30 104.3(3) . . y
O36 Mo4 O31 101.4(3) . . y
O36 Mo4 O10 97.7(3) . . y
O36 Mo4 O1 166.0(2) . . y
O36 Mo4 O8 150.3(6) . . y
O11 Mo4 O31 154.2(3) . . y
O11 Mo4 O10 86.0(2) . . y
O11 Mo4 O1 72.3(2) . . y
O11 Mo4 O8 104.9(6) . . y
O30 Mo4 O11 98.1(2) . . y
O30 Mo4 O31 86.5(2) . . y
O30 Mo4 O10 156.1(2) . . y
O30 Mo4 O1 89.3(2) . . y
O30 Mo4 O8 59.7(6) . . y
O31 Mo4 O10 80.2(2) . . y
O31 Mo4 O1 82.4(2) . . y
O31 Mo4 O8 55.7(6) . . y
O10 Mo4 O1 69.4(2) . . y
O10 Mo4 O8 96.5(6) . . y
O40 Mo8 O13 100.9(3) . . y
O40 Mo8 O14 104.0(3) . . y
O40 Mo8 O27 98.3(3) . . y
O40 Mo8 O28 102.7(3) . . y
O40 Mo8 O7 167.3(2) . . y
O40 Mo8 O2 147.8(6) . . y
O13 Mo8 O27 80.2(2) . . y
O13 Mo8 O7 82.7(2) . . y
O13 Mo8 O2 54.7(6) . . y
O14 Mo8 O13 86.4(2) . . y
O14 Mo8 O27 155.8(3) . . y
O14 Mo8 O28 97.7(3) . . y
O14 Mo8 O7 88.3(2) . . y
O14 Mo8 O2 58.5(5) . . y
O27 Mo8 O7 70.1(2) . . y
O27 Mo8 O2 97.4(5) . . y
O28 Mo8 O13 154.3(3) . . y
O28 Mo8 O27 86.3(2) . . y
O28 Mo8 O7 72.1(2) . . y
O28 Mo8 O2 106.2(6) . . y
O43 Mo11 O21 99.3(3) . . y
O43 Mo11 O26 101.7(3) . . y
O43 Mo11 O22 102.6(3) . . y
O43 Mo11 O25 104.3(3) . . y
O43 Mo11 O5 166.8(3) . . y
O43 Mo11 O6 147.6(7) . . y
O21 Mo11 O5 69.0(2) . . y
O21 Mo11 O6 96.1(7) . . y
O26 Mo11 O21 79.7(2) . . y
O26 Mo11 O5 82.6(2) . . y
O26 Mo11 O6 53.5(6) . . y
O22 Mo11 O21 86.3(3) . . y
O22 Mo11 O26 153.6(3) . . y
O22 Mo11 O5 71.5(2) . . y
O22 Mo11 O6 106.7(7) . . y
O25 Mo11 O21 154.6(3) . . y
O25 Mo11 O26 86.4(2) . . y
O25 Mo11 O22 97.5(3) . . y
O25 Mo11 O5 88.4(2) . . y
O25 Mo11 O6 58.7(7) . . y
O23 Mo12 O22 87.0(3) . . y
O23 Mo12 O32 154.4(3) . . y
O23 Mo12 O5 71.8(2) . . y
O23 Mo12 O8 102.6(6) . . y
O22 Mo12 O32 80.6(3) . . y
O22 Mo12 O5 69.6(2) . . y
O22 Mo12 O8 95.3(6) . . y
O31 Mo12 O23 96.9(3) . . y
O31 Mo12 O22 154.1(3) . . y
O31 Mo12 O32 85.3(2) . . y
O31 Mo12 O5 87.2(2) . . y
O31 Mo12 O8 58.8(6) . . y
O44 Mo12 O23 102.6(3) . . y
O44 Mo12 O22 99.3(3) . . y
O44 Mo12 O31 104.8(3) . . y
O44 Mo12 O32 101.5(3) . . y
O44 Mo12 O5 167.5(3) . . y
O44 Mo12 O8 151.4(6) . . y
O32 Mo12 O5 82.9(2) . . y
O32 Mo12 O8 56.9(6) . . y
O24 Mo7 O29 154.6(3) . . y
O24 Mo7 O27 98.4(3) . . y
O24 Mo7 O25 85.5(2) . . y
O24 Mo7 O7 88.5(2) . . y
O24 Mo7 O6 54.9(6) . . y
O29 Mo7 O25 79.9(2) . . y
O29 Mo7 O7 69.2(2) . . y
O29 Mo7 O6 99.7(6) . . y
O27 Mo7 O29 86.8(3) . . y
O27 Mo7 O25 155.1(3) . . y
O27 Mo7 O7 72.8(2) . . y
O27 Mo7 O6 106.4(7) . . y
O39 Mo7 O24 104.2(3) . . y
O39 Mo7 O29 98.9(3) . . y
O39 Mo7 O27 102.3(3) . . y
O39 Mo7 O25 100.5(3) . . y
O39 Mo7 O7 167.0(2) . . y
O39 Mo7 O6 146.4(7) . . y
O25 Mo7 O7 82.8(2) . . y
O25 Mo7 O6 56.0(6) . . y
C19 P2 C13 109.0(3) . . ?
C19 P2 C7 110.7(3) . . ?
C7 P2 C13 108.8(3) . . ?
C1 P2 C19 109.7(3) . . ?
C1 P2 C13 108.8(3) . . ?
C1 P2 C7 109.8(3) . . ?
C25 P3 C37 108.3(3) . . ?
C25 P3 C31 109.5(4) . . ?
C25 P3 C43 108.9(4) . . ?
C31 P3 C37 110.4(3) . . ?
C31 P3 C43 109.6(4) . . ?
C43 P3 C37 110.1(4) . . ?
C61 P4 C55 111.2(5) . . ?
C49 P4 C61 109.9(5) . . ?
C49 P4 C55 110.3(6) . . ?
C49 P4 C67 108.1(6) . . ?
C67 P4 C61 109.4(6) . . ?
C67 P4 C55 107.9(6) . . ?
O3 P1 O5 110.8(3) . . ?
O3 P1 O7 109.6(3) . . ?
O3 P1 O1 109.6(3) . . ?
O5 P1 O7 109.6(3) . . ?
O5 P1 O1 108.8(3) . . ?
O7 P1 O1 108.5(3) . . ?
O2 P1 O6 108.5(13) . . ?
O2 P1 O4 108.2(13) . . ?
O8 P1 O2 115.3(14) . . ?
O8 P1 O6 110.3(14) . . ?
O8 P1 O4 109.5(14) . . ?
O4 P1 O6 104.5(13) . . ?
Mo2 O16 Mo3 129.6(3) . . ?
Mo6 O20 Mo10 148.8(3) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(9) . . ?
C15 C14 H14 120.4 . . ?
C42 C37 P3 120.0(6) . . ?
C42 C37 C38 120.2(7) . . ?
C38 C37 P3 119.8(6) . . ?
Mo5 O9 Mo6 127.7(3) . . ?
Mo10 O21 Mo11 129.1(3) . . ?
Mo1 O13 Mo8 149.8(3) . . ?
Mo7 O24 Mo2 150.1(4) . . ?
Mo5 O12 Mo1 149.9(3) . . ?
C17 C18 H18 120.8 . . ?
C13 C18 H18 120.8 . . ?
C13 C18 C17 118.3(8) . . ?
Mo3 O15 Mo1 128.6(3) . . ?
Mo12 O23 Mo10 128.0(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.9(7) . . ?
Mo10 O19 Mo3 149.8(3) . . ?
Mo4 O11 Mo5 127.3(3) . . ?
Mo1 O17 Mo2 128.8(3) . . ?
Mo4 O30 Mo9 148.2(3) . . ?
Mo9 O29 Mo7 128.9(3) . . ?
Mo8 O14 Mo5 148.9(3) . . ?
Mo1 O3 Mo3 90.01(19) . . ?
Mo1 O3 Mo2 90.39(19) . . ?
Mo2 O3 Mo3 89.52(18) . . ?
P1 O3 Mo1 126.4(3) . . ?
P1 O3 Mo3 124.8(3) . . ?
P1 O3 Mo2 124.7(3) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.3(8) . . ?
Mo2 O26 Mo11 150.1(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.1(9) . . ?
C16 C17 H17 120.0 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(7) . . ?
C21 C20 H20 120.2 . . ?
C20 C19 P2 120.7(6) . . ?
C20 C19 C24 120.3(7) . . ?
C24 C19 P2 118.8(5) . . ?
Mo7 O27 Mo8 127.0(3) . . ?
C26 C25 P3 121.5(6) . . ?
C30 C25 P3 119.4(6) . . ?
C30 C25 C26 119.1(7) . . ?
C14 C13 P2 119.2(6) . . ?
C14 C13 C18 121.8(7) . . ?
C18 C13 P2 119.0(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.8(7) . . ?
Mo11 O22 Mo12 129.0(3) . . ?
Mo3 O18 Mo6 149.8(3) . . ?
Mo11 O25 Mo7 149.2(3) . . ?
C12 C7 P2 118.2(6) . . ?
C8 C7 P2 120.7(6) . . ?
C8 C7 C12 120.8(7) . . ?
Mo8 O28 Mo9 128.0(3) . . ?
Mo12 O31 Mo4 150.1(3) . . ?
C37 C42 H42 120.9 . . ?
C41 C42 C37 118.1(8) . . ?
C41 C42 H42 120.9 . . ?
Mo6 O10 Mo4 127.9(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(8) . . ?
C39 C38 H38 120.1 . . ?
C2 C1 P2 119.9(5) . . ?
C6 C1 P2 120.9(6) . . ?
C6 C1 C2 118.8(7) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(8) . . ?
C27 C26 H26 120.0 . . ?
Mo9 O32 Mo12 149.9(3) . . ?
C36 C31 P3 121.1(6) . . ?
C36 C31 C32 119.4(7) . . ?
C32 C31 P3 119.2(6) . . ?
C31 C36 H36 120.0 . . ?
C31 C36 C35 120.0(8) . . ?
C35 C36 H36 120.0 . . ?
C61 C66 H66 120.2 . . ?
C61 C66 C65 119.7(10) . . ?
C65 C66 H66 120.2 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(7) . . ?
C4 C3 H3 119.7 . . ?
C46 C45 H45 119.7 . . ?
C46 C45 C44 120.7(9) . . ?
C44 C45 H45 119.7 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.4(7) . . ?
C23 C24 H24 120.3 . . ?
C48 C43 P3 118.6(6) . . ?
C44 C43 P3 120.8(6) . . ?
C44 C43 C48 120.4(8) . . ?
C66 C61 P4 118.9(8) . . ?
C62 C61 P4 120.9(8) . . ?
C62 C61 C66 120.2(9) . . ?
C20 C21 C22 120.3(7) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(10) . . ?
C64 C63 H63 119.9 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.4(8) . . ?
C11 C12 H12 120.3 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(8) . . ?
C33 C32 H32 119.7 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.7(10) . . ?
C63 C62 H62 120.2 . . ?
C36 C35 H35 120.4 . . ?
C34 C35 C36 119.1(8) . . ?
C34 C35 H35 120.4 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C29 C28 C27 121.6(8) . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 118.0(8) . . ?
C9 C8 H8 121.0 . . ?
C35 C34 H34 119.1 . . ?
C35 C34 C33 121.9(8) . . ?
C33 C34 H34 119.1 . . ?
C43 C48 H48 120.2 . . ?
C47 C48 C43 119.7(8) . . ?
C47 C48 H48 120.2 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(9) . . ?
C10 C9 H9 119.2 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(8) . . ?
C40 C39 H39 119.9 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(9) . . ?
C47 C46 H46 119.8 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(8) . . ?
C6 C5 H5 120.2 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(8) . . ?
C28 C27 H27 120.4 . . ?
C48 C47 H47 120.2 . . ?
C46 C47 C48 119.5(8) . . ?
C46 C47 H47 120.2 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(7) . . ?
C5 C6 H6 119.6 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.1(8) . . ?
C29 C30 H30 119.9 . . ?
C45 C44 H44 120.3 . . ?
C43 C44 C45 119.3(8) . . ?
C43 C44 H44 120.3 . . ?
Mo10 O5 Mo11 90.05(18) . . ?
Mo10 O5 Mo12 90.6(2) . . ?
Mo12 O5 Mo11 89.85(18) . . ?
P1 O5 Mo10 125.0(3) . . ?
P1 O5 Mo11 124.2(3) . . ?
P1 O5 Mo12 126.3(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(9) . . ?
C16 C15 H15 120.6 . . ?
C17 C16 H16 119.1 . . ?
C15 C16 C17 121.8(9) . . ?
C15 C16 H16 119.1 . . ?
C28 C29 C30 119.9(8) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(8) . . ?
C34 C33 H33 120.5 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(7) . . ?
C24 C23 H23 119.7 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.3(8) . . ?
C10 C11 H11 119.8 . . ?
Mo8 O7 Mo9 90.56(18) . . ?
Mo8 O7 Mo7 90.07(19) . . ?
Mo7 O7 Mo9 90.24(18) . . ?
P1 O7 Mo9 125.7(3) . . ?
P1 O7 Mo8 125.1(3) . . ?
P1 O7 Mo7 124.4(3) . . ?
C9 C10 C11 119.9(8) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C66 C65 H65 120.3 . . ?
C64 C65 C66 119.4(9) . . ?
C64 C65 H65 120.3 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.8(9) . . ?
C65 C64 H64 119.6 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(8) . . ?
C39 C40 H40 119.8 . . ?
C50 C49 P4 120.1(11) . . ?
C54 C49 P4 120.0(10) . . ?
C54 C49 C50 119.8(14) . . ?
Mo5 O1 Mo6 89.81(18) . . ?
Mo4 O1 Mo5 90.81(18) . . ?
Mo4 O1 Mo6 90.80(18) . . ?
P1 O1 Mo5 124.9(3) . . ?
P1 O1 Mo6 124.5(3) . . ?
P1 O1 Mo4 125.4(3) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C70 C71 C72 119.7(13) . . ?
C55 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C59 C60 C55 121.5(11) . . ?
C60 C55 P4 122.6(9) . . ?
C60 C55 C56 120.1(10) . . ?
C56 C55 P4 117.2(9) . . ?
C49 C50 H50 121.5 . . ?
C51 C50 C49 117.1(14) . . ?
C51 C50 H50 121.5 . . ?
C50 C51 H51 117.9 . . ?
C52 C51 C50 124.3(14) . . ?
C52 C51 H51 117.9 . . ?
C54 C53 H53 121.5 . . ?
C54 C53 C52 117.1(15) . . ?
C52 C53 H53 121.5 . . ?
C55 C56 H56 121.2 . . ?
C57 C56 C55 117.5(12) . . ?
C57 C56 H56 121.2 . . ?
C49 C54 C53 122.0(14) . . ?
C49 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C71 C72 H72 118.9 . . ?
C71 C72 C67 122.3(12) . . ?
C67 C72 H72 118.9 . . ?
C67 C68 H68 120.3 . . ?
C67 C68 C69 119.3(14) . . ?
C69 C68 H68 120.3 . . ?
C72 C67 P4 120.8(9) . . ?
C72 C67 C68 118.1(13) . . ?
C68 C67 P4 121.1(10) . . ?
C51 C52 C53 119.7(15) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C60 C59 H59 120.3 . . ?
C58 C59 C60 119.4(12) . . ?
C58 C59 H59 120.3 . . ?
C59 C58 H58 119.8 . . ?
C59 C58 C57 120.3(12) . . ?
C57 C58 H58 119.8 . . ?
C71 C70 H70 119.5 . . ?
C71 C70 C69 121.0(14) . . ?
C69 C70 H70 119.5 . . ?
C56 C57 C58 120.7(13) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C68 C69 H69 120.5 . . ?
C70 C69 C68 119.0(15) . . ?
C70 C69 H69 120.5 . . ?
Mo5 O2 Mo8 92.5(7) . . ?
Mo1 O2 Mo5 96.2(8) . . ?
Mo1 O2 Mo8 94.3(8) . . ?
P1 O2 Mo5 121.8(13) . . ?
P1 O2 Mo1 126.6(13) . . ?
P1 O2 Mo8 117.5(13) . . ?
Mo2 O6 Mo11 97.9(10) . . ?
Mo2 O6 Mo7 97.4(10) . . ?
Mo11 O6 Mo7 94.7(9) . . ?
P1 O6 Mo2 124.3(14) . . ?
P1 O6 Mo11 119.6(14) . . ?
P1 O6 Mo7 117.0(14) . . ?
Mo9 O8 Mo4 91.6(8) . . ?
Mo12 O8 Mo9 93.9(8) . . ?
Mo12 O8 Mo4 93.1(9) . . ?
P1 O8 Mo9 123.0(15) . . ?
P1 O8 Mo4 120.6(14) . . ?
P1 O8 Mo12 125.8(15) . . ?
Mo3 O4 Mo6 93.5(8) . . ?
Mo10 O4 Mo3 96.6(8) . . ?
Mo10 O4 Mo6 95.3(9) . . ?
P1 O4 Mo3 121.8(14) . . ?
P1 O4 Mo6 118.2(13) . . ?
P1 O4 Mo10 124.3(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 C19 C24 C23 173.9(6) . . . . ?
P2 C7 C12 C11 -174.0(6) . . . . ?
P2 C7 C8 C9 173.9(6) . . . . ?
P2 C1 C6 C5 -170.0(6) . . . . ?
P3 C37 C42 C41 175.2(7) . . . . ?
P3 C37 C38 C39 -177.2(7) . . . . ?
P3 C25 C26 C27 174.0(6) . . . . ?
P3 C25 C30 C29 -175.3(7) . . . . ?
P3 C31 C36 C35 -174.0(6) . . . . ?
P3 C31 C32 C33 173.8(6) . . . . ?
P3 C43 C48 C47 172.8(7) . . . . ?
P3 C43 C44 C45 -173.5(7) . . . . ?
P4 C61 C62 C63 177.5(8) . . . . ?
P4 C49 C50 C51 178.4(9) . . . . ?
P4 C49 C54 C53 -176.2(10) . . . . ?
P4 C55 C56 C57 -171.7(11) . . . . ?
O41 Mo9 O29 Mo7 166.6(4) . . . . ?
O41 Mo9 O32 Mo12 -137.1(7) . . . . ?
O42 Mo10 O21 Mo11 165.5(4) . . . . ?
O42 Mo10 O19 Mo3 -133.6(7) . . . . ?
O38 Mo6 O20 Mo10 -135.7(6) . . . . ?
O38 Mo6 O10 Mo4 166.4(4) . . . . ?
O33 Mo1 O13 Mo8 -134.6(7) . . . . ?
O33 Mo1 O17 Mo2 165.4(4) . . . . ?
O16 Mo3 O15 Mo1 66.1(4) . . . . ?
O16 Mo3 O18 Mo6 20.6(11) . . . . ?
O16 Mo2 O26 Mo11 119.6(7) . . . . ?
O20 Mo6 O10 Mo4 -87.5(4) . . . . ?
O20 Mo10 O21 Mo11 9.9(9) . . . . ?
O20 Mo10 O19 Mo3 -33.0(7) . . . . ?
O40 Mo8 O14 Mo5 -134.2(6) . . . . ?
O40 Mo8 O28 Mo9 165.9(4) . . . . ?
O43 Mo11 O22 Mo12 165.5(4) . . . . ?
O43 Mo11 O25 Mo7 -134.9(7) . . . . ?
O36 Mo4 O11 Mo5 164.6(4) . . . . ?
O36 Mo4 O30 Mo9 -136.0(6) . . . . ?
C14 C15 C16 C17 0.5(14) . . . . ?
C37 P3 C25 C26 139.1(6) . . . . ?
C37 P3 C25 C30 -43.3(7) . . . . ?
C37 P3 C31 C36 92.7(7) . . . . ?
C37 P3 C31 C32 -81.0(7) . . . . ?
C37 P3 C43 C48 167.7(6) . . . . ?
C37 P3 C43 C44 -18.2(8) . . . . ?
C37 C38 C39 C40 0.4(14) . . . . ?
O9 Mo5 O12 Mo1 120.4(6) . . . . ?
O9 Mo6 O20 Mo10 22.5(10) . . . . ?
O9 Mo6 O10 Mo4 67.8(4) . . . . ?
O21 Mo10 O19 Mo3 121.3(7) . . . . ?
O21 Mo11 O22 Mo12 66.8(4) . . . . ?
O21 Mo11 O25 Mo7 22.9(12) . . . . ?
O13 Mo1 O17 Mo2 -89.0(4) . . . . ?
O13 Mo8 O14 Mo5 -33.8(7) . . . . ?
O13 Mo8 O28 Mo9 10.0(8) . . . . ?
O24 Mo2 O16 Mo3 7.0(9) . . . . ?
O24 Mo2 O26 Mo11 -33.8(7) . . . . ?
O24 Mo7 O27 Mo8 -87.3(4) . . . . ?
O12 Mo5 O9 Mo6 -87.7(4) . . . . ?
O12 Mo1 O13 Mo8 -33.3(7) . . . . ?
O12 Mo1 O17 Mo2 5.8(8) . . . . ?
C18 C17 C16 C15 -0.3(15) . . . . ?
O15 Mo1 O13 Mo8 22.3(11) . . . . ?
O15 Mo1 O17 Mo2 66.1(4) . . . . ?
O15 Mo3 O18 Mo6 118.8(7) . . . . ?
O23 Mo10 O21 Mo11 67.5(4) . . . . ?
O23 Mo10 O19 Mo3 22.9(11) . . . . ?
O23 Mo12 O31 Mo4 121.1(7) . . . . ?
C2 C1 C6 C5 2.6(11) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
O19 Mo3 O15 Mo1 7.9(8) . . . . ?
O19 Mo3 O18 Mo6 -34.2(7) . . . . ?
O19 Mo10 O21 Mo11 -88.1(4) . . . . ?
O11 Mo5 O9 Mo6 67.7(4) . . . . ?
O11 Mo5 O12 Mo1 20.7(10) . . . . ?
O11 Mo4 O30 Mo9 119.4(6) . . . . ?
O17 Mo1 O13 Mo8 120.7(7) . . . . ?
O17 Mo2 O16 Mo3 65.9(4) . . . . ?
O17 Mo2 O26 Mo11 20.7(11) . . . . ?
O30 Mo9 O29 Mo7 8.5(9) . . . . ?
O30 Mo9 O32 Mo12 -36.3(7) . . . . ?
O30 Mo4 O11 Mo5 -88.8(4) . . . . ?
O29 Mo9 O32 Mo12 118.1(7) . . . . ?
O29 Mo7 O24 Mo2 20.3(12) . . . . ?
O29 Mo7 O27 Mo8 67.6(4) . . . . ?
O14 Mo5 O9 Mo6 9.5(8) . . . . ?
O14 Mo5 O12 Mo1 -34.4(6) . . . . ?
O14 Mo8 O28 Mo9 -87.8(4) . . . . ?
O3 Mo1 O13 Mo8 49.1(7) . . . . ?
O3 Mo1 O17 Mo2 -3.8(3) . . . . ?
O3 Mo3 O15 Mo1 -2.9(3) . . . . ?
O3 Mo3 O18 Mo6 48.0(7) . . . . ?
O3 Mo2 O16 Mo3 -2.6(3) . . . . ?
O3 Mo2 O26 Mo11 48.2(7) . . . . ?
O3 P1 O5 Mo10 52.7(5) . . . . ?
O3 P1 O5 Mo11 -65.8(4) . . . . ?
O3 P1 O5 Mo12 174.5(3) . . . . ?
O3 P1 O7 Mo9 174.2(3) . . . . ?
O3 P1 O7 Mo8 -64.5(4) . . . . ?
O3 P1 O7 Mo7 54.3(4) . . . . ?
O3 P1 O1 Mo5 52.1(4) . . . . ?
O3 P1 O1 Mo6 -66.2(4) . . . . ?
O3 P1 O1 Mo4 173.2(3) . . . . ?
O26 Mo2 O16 Mo3 -88.4(4) . . . . ?
O26 Mo11 O22 Mo12 9.0(9) . . . . ?
O26 Mo11 O25 Mo7 -33.8(7) . . . . ?
C17 C18 C13 P2 179.6(6) . . . . ?
C17 C18 C13 C14 1.3(12) . . . . ?
C20 C19 C24 C23 -1.9(11) . . . . ?
C19 P2 C13 C14 73.4(7) . . . . ?
C19 P2 C13 C18 -104.9(6) . . . . ?
C19 P2 C7 C12 -155.3(6) . . . . ?
C19 P2 C7 C8 31.4(7) . . . . ?
C19 P2 C1 C2 36.2(7) . . . . ?
C19 P2 C1 C6 -151.4(6) . . . . ?
C19 C20 C21 C22 0.9(12) . . . . ?
C19 C24 C23 C22 0.7(12) . . . . ?
O27 Mo8 O14 Mo5 22.6(11) . . . . ?
O27 Mo8 O28 Mo9 68.2(4) . . . . ?
O27 Mo7 O24 Mo2 120.4(7) . . . . ?
C25 P3 C37 C42 146.1(7) . . . . ?
C25 P3 C37 C38 -36.9(7) . . . . ?
C25 P3 C31 C36 -26.4(7) . . . . ?
C25 P3 C31 C32 159.8(6) . . . . ?
C25 P3 C43 C48 -73.7(7) . . . . ?
C25 P3 C43 C44 100.4(7) . . . . ?
C25 C26 C27 C28 2.2(12) . . . . ?
C25 C30 C29 C28 0.2(14) . . . . ?
C13 P2 C19 C20 -11.7(7) . . . . ?
C13 P2 C19 C24 172.5(6) . . . . ?
C13 P2 C7 C12 -35.6(7) . . . . ?
C13 P2 C7 C8 151.2(6) . . . . ?
C13 P2 C1 C2 -83.0(6) . . . . ?
C13 P2 C1 C6 89.5(7) . . . . ?
C13 C14 C15 C16 0.2(13) . . . . ?
C13 C18 C17 C16 -0.6(13) . . . . ?
O22 Mo11 O25 Mo7 120.0(7) . . . . ?
O22 Mo12 O23 Mo10 66.1(4) . . . . ?
O22 Mo12 O31 Mo4 23.7(12) . . . . ?
O18 Mo3 O15 Mo1 -88.1(4) . . . . ?
O18 Mo6 O20 Mo10 -34.3(6) . . . . ?
O18 Mo6 O10 Mo4 8.6(8) . . . . ?
O39 Mo7 O24 Mo2 -134.5(7) . . . . ?
O39 Mo7 O27 Mo8 166.0(4) . . . . ?
O25 Mo11 O22 Mo12 -88.0(5) . . . . ?
O25 Mo7 O24 Mo2 -34.8(7) . . . . ?
O25 Mo7 O27 Mo8 10.1(9) . . . . ?
C7 P2 C19 C20 107.8(6) . . . . ?
C7 P2 C19 C24 -68.0(7) . . . . ?
C7 P2 C13 C14 -47.4(7) . . . . ?
C7 P2 C13 C18 134.3(6) . . . . ?
C7 P2 C1 C2 158.1(6) . . . . ?
C7 P2 C1 C6 -29.4(7) . . . . ?
C7 C12 C11 C10 0.6(11) . . . . ?
C7 C8 C9 C10 -0.8(12) . . . . ?
O28 Mo9 O29 Mo7 66.8(4) . . . . ?
O28 Mo9 O32 Mo12 20.5(12) . . . . ?
O28 Mo8 O14 Mo5 120.7(7) . . . . ?
O31 Mo4 O11 Mo5 9.9(8) . . . . ?
O31 Mo4 O30 Mo9 -35.1(6) . . . . ?
O31 Mo12 O23 Mo10 -88.2(4) . . . . ?
C42 C37 C38 C39 -0.2(13) . . . . ?
C42 C41 C40 C39 -3.7(16) . . . . ?
O44 Mo12 O23 Mo10 165.0(4) . . . . ?
O44 Mo12 O31 Mo4 -133.9(7) . . . . ?
O10 Mo6 O20 Mo10 120.5(6) . . . . ?
O10 Mo4 O11 Mo5 67.6(4) . . . . ?
O10 Mo4 O30 Mo9 20.9(11) . . . . ?
C38 C37 C42 C41 -1.8(13) . . . . ?
C38 C39 C40 C41 1.6(15) . . . . ?
C1 P2 C19 C20 -130.7(6) . . . . ?
C1 P2 C19 C24 53.5(7) . . . . ?
C1 P2 C13 C14 -167.0(6) . . . . ?
C1 P2 C13 C18 14.7(7) . . . . ?
C1 P2 C7 C12 83.3(6) . . . . ?
C1 P2 C7 C8 -89.9(7) . . . . ?
C1 C2 C3 C4 0.6(12) . . . . ?
C26 C25 C30 C29 2.4(12) . . . . ?
O32 Mo9 O29 Mo7 -88.3(4) . . . . ?
O32 Mo12 O23 Mo10 5.3(8) . . . . ?
O32 Mo12 O31 Mo4 -33.2(7) . . . . ?
C31 P3 C37 C42 26.2(8) . . . . ?
C31 P3 C37 C38 -156.9(6) . . . . ?
C31 P3 C25 C26 -100.4(7) . . . . ?
C31 P3 C25 C30 77.2(7) . . . . ?
C31 P3 C43 C48 46.1(7) . . . . ?
C31 P3 C43 C44 -139.8(7) . . . . ?
C31 C36 C35 C34 1.7(12) . . . . ?
C31 C32 C33 C34 -1.1(12) . . . . ?
C36 C31 C32 C33 0.0(11) . . . . ?
C36 C35 C34 C33 -2.9(13) . . . . ?
C66 C61 C62 C63 -0.9(15) . . . . ?
C66 C65 C64 C63 -1.2(14) . . . . ?
O34 Mo2 O16 Mo3 164.4(4) . . . . ?
O34 Mo2 O26 Mo11 -135.8(7) . . . . ?
C3 C2 C1 P2 170.5(6) . . . . ?
C3 C2 C1 C6 -2.1(11) . . . . ?
C3 C4 C5 C6 -0.1(13) . . . . ?
C45 C46 C47 C48 1.3(15) . . . . ?
C4 C5 C6 C1 -1.5(13) . . . . ?
C43 P3 C37 C42 -94.9(7) . . . . ?
C43 P3 C37 C38 82.0(7) . . . . ?
C43 P3 C25 C26 19.4(8) . . . . ?
C43 P3 C25 C30 -163.0(6) . . . . ?
C43 P3 C31 C36 -145.8(6) . . . . ?
C43 P3 C31 C32 40.5(7) . . . . ?
C43 C48 C47 C46 0.5(13) . . . . ?
C61 P4 C49 C50 -83.8(10) . . . . ?
C61 P4 C49 C54 92.3(10) . . . . ?
C61 P4 C55 C60 13.2(14) . . . . ?
C61 P4 C55 C56 -168.5(11) . . . . ?
C61 P4 C67 C72 29.9(12) . . . . ?
C61 P4 C67 C68 -148.4(12) . . . . ?
C61 C66 C65 C64 0.6(14) . . . . ?
C21 C20 C19 P2 -174.7(6) . . . . ?
C21 C20 C19 C24 1.1(11) . . . . ?
C21 C22 C23 C24 1.3(12) . . . . ?
C12 C7 C8 C9 0.9(11) . . . . ?
C12 C11 C10 C9 -0.5(13) . . . . ?
C32 C31 C36 C35 -0.3(11) . . . . ?
C62 C63 C64 C65 0.8(14) . . . . ?
C35 C34 C33 C32 2.6(13) . . . . ?
C8 C7 C12 C11 -0.8(11) . . . . ?
C8 C9 C10 C11 0.5(13) . . . . ?
C48 C43 C44 C45 0.5(13) . . . . ?
C46 C45 C44 C43 1.2(14) . . . . ?
C27 C28 C29 C30 -1.7(14) . . . . ?
C30 C25 C26 C27 -3.6(12) . . . . ?
C44 C45 C46 C47 -2.1(15) . . . . ?
C44 C43 C48 C47 -1.4(12) . . . . ?
O5 Mo10 O21 Mo11 -2.0(4) . . . . ?
O5 Mo10 O19 Mo3 49.9(7) . . . . ?
O5 Mo11 O22 Mo12 -2.3(4) . . . . ?
O5 Mo11 O25 Mo7 48.9(7) . . . . ?
O5 Mo12 O23 Mo10 -3.4(3) . . . . ?
O5 Mo12 O31 Mo4 49.8(7) . . . . ?
O5 P1 O3 Mo1 174.4(3) . . . . ?
O5 P1 O3 Mo3 -64.8(4) . . . . ?
O5 P1 O3 Mo2 53.0(5) . . . . ?
O5 P1 O7 Mo9 52.4(4) . . . . ?
O5 P1 O7 Mo8 173.7(3) . . . . ?
O5 P1 O7 Mo7 -67.4(4) . . . . ?
O5 P1 O1 Mo5 173.4(3) . . . . ?
O5 P1 O1 Mo6 55.1(4) . . . . ?
O5 P1 O1 Mo4 -65.5(4) . . . . ?
C15 C14 C13 P2 -179.4(6) . . . . ?
C15 C14 C13 C18 -1.2(12) . . . . ?
C29 C28 C27 C26 0.5(13) . . . . ?
C23 C22 C21 C20 -2.1(12) . . . . ?
O7 Mo9 O29 Mo7 -2.6(3) . . . . ?
O7 Mo9 O32 Mo12 46.9(7) . . . . ?
O7 Mo8 O14 Mo5 49.0(7) . . . . ?
O7 Mo8 O28 Mo9 -2.1(3) . . . . ?
O7 Mo7 O24 Mo2 48.1(7) . . . . ?
O7 Mo7 O27 Mo8 -1.5(3) . . . . ?
O7 P1 O3 Mo1 53.4(4) . . . . ?
O7 P1 O3 Mo3 174.1(3) . . . . ?
O7 P1 O3 Mo2 -68.0(4) . . . . ?
O7 P1 O5 Mo10 173.7(3) . . . . ?
O7 P1 O5 Mo11 55.2(4) . . . . ?
O7 P1 O5 Mo12 -64.5(5) . . . . ?
O7 P1 O1 Mo5 -67.5(4) . . . . ?
O7 P1 O1 Mo6 174.2(3) . . . . ?
O7 P1 O1 Mo4 53.6(4) . . . . ?
C65 C66 C61 P4 -177.9(7) . . . . ?
C65 C66 C61 C62 0.5(14) . . . . ?
C64 C63 C62 C61 0.2(15) . . . . ?
C40 C41 C42 C37 3.7(15) . . . . ?
C49 P4 C61 C66 -6.1(10) . . . . ?
C49 P4 C61 C62 175.5(9) . . . . ?
C49 P4 C55 C60 135.4(12) . . . . ?
C49 P4 C55 C56 -46.4(13) . . . . ?
C49 P4 C67 C72 -89.7(11) . . . . ?
C49 P4 C67 C68 92.0(13) . . . . ?
C49 C50 C51 C52 -3.7(19) . . . . ?
O1 Mo5 O9 Mo6 -1.8(3) . . . . ?
O1 Mo5 O12 Mo1 48.1(6) . . . . ?
O1 Mo6 O20 Mo10 49.1(6) . . . . ?
O1 Mo6 O10 Mo4 -2.0(3) . . . . ?
O1 Mo4 O11 Mo5 -2.1(3) . . . . ?
O1 Mo4 O30 Mo9 47.3(6) . . . . ?
O1 P1 O3 Mo1 -65.6(4) . . . . ?
O1 P1 O3 Mo3 55.2(4) . . . . ?
O1 P1 O3 Mo2 173.1(3) . . . . ?
O1 P1 O5 Mo10 -67.9(4) . . . . ?
O1 P1 O5 Mo11 173.6(3) . . . . ?
O1 P1 O5 Mo12 53.9(4) . . . . ?
O1 P1 O7 Mo9 -66.2(4) . . . . ?
O1 P1 O7 Mo8 55.1(4) . . . . ?
O1 P1 O7 Mo7 174.0(3) . . . . ?
O35 Mo3 O15 Mo1 164.7(4) . . . . ?
O35 Mo3 O18 Mo6 -136.6(7) . . . . ?
O37 Mo5 O9 Mo6 165.6(4) . . . . ?
O37 Mo5 O12 Mo1 -134.5(6) . . . . ?
C71 C72 C67 P4 177.0(10) . . . . ?
C71 C72 C67 C68 -5(2) . . . . ?
C71 C70 C69 C68 -9(3) . . . . ?
C60 C55 C56 C57 7(2) . . . . ?
C60 C59 C58 C57 6(2) . . . . ?
C55 P4 C61 C66 116.3(9) . . . . ?
C55 P4 C61 C62 -62.0(11) . . . . ?
C55 P4 C49 C50 153.3(9) . . . . ?
C55 P4 C49 C54 -30.6(12) . . . . ?
C55 P4 C67 C72 151.0(11) . . . . ?
C55 P4 C67 C68 -27.3(14) . . . . ?
C55 C60 C59 C58 -1(2) . . . . ?
C55 C56 C57 C58 -2(2) . . . . ?
C50 C49 C54 C53 -0.1(19) . . . . ?
C50 C51 C52 C53 3(2) . . . . ?
C54 C49 C50 C51 2.3(17) . . . . ?
C54 C53 C52 C51 0(2) . . . . ?
C72 C71 C70 C69 5(2) . . . . ?
C67 P4 C61 C66 -124.6(9) . . . . ?
C67 P4 C61 C62 57.0(10) . . . . ?
C67 P4 C49 C50 35.6(10) . . . . ?
C67 P4 C49 C54 -148.3(10) . . . . ?
C67 P4 C55 C60 -106.8(12) . . . . ?
C67 P4 C55 C56 71.5(13) . . . . ?
C67 C68 C69 C70 6(3) . . . . ?
C52 C53 C54 C49 -1(2) . . . . ?
C59 C60 C55 P4 173.2(11) . . . . ?
C59 C60 C55 C56 -5(2) . . . . ?
C59 C58 C57 C56 -4(2) . . . . ?
C70 C71 C72 C67 2(2) . . . . ?
C69 C68 C67 P4 178.7(13) . . . . ?
C69 C68 C67 C72 0(2) . . . . ?
O2 Mo5 O9 Mo6 -31.3(7) . . . . ?
O2 Mo5 O12 Mo1 19.6(8) . . . . ?
O2 Mo1 O13 Mo8 19.1(9) . . . . ?
O2 Mo1 O17 Mo2 -29.0(7) . . . . ?
O2 Mo8 O14 Mo5 16.3(8) . . . . ?
O2 Mo8 O28 Mo9 -28.5(7) . . . . ?
O2 P1 O6 Mo2 59(2) . . . . ?
O2 P1 O6 Mo11 -175.3(13) . . . . ?
O2 P1 O6 Mo7 -62.0(16) . . . . ?
O2 P1 O8 Mo9 64.0(19) . . . . ?
O2 P1 O8 Mo4 -51(2) . . . . ?
O2 P1 O8 Mo12 -171.4(14) . . . . ?
O2 P1 O4 Mo3 -47.4(17) . . . . ?
O2 P1 O4 Mo6 67.1(16) . . . . ?
O2 P1 O4 Mo10 -173.4(14) . . . . ?
O6 Mo2 O16 Mo3 -30.8(8) . . . . ?
O6 Mo2 O26 Mo11 18.1(10) . . . . ?
O6 Mo11 O22 Mo12 -28.5(8) . . . . ?
O6 Mo11 O25 Mo7 15.0(10) . . . . ?
O6 Mo7 O24 Mo2 16.2(10) . . . . ?
O6 Mo7 O27 Mo8 -31.5(8) . . . . ?
O6 P1 O2 Mo5 -174.8(14) . . . . ?
O6 P1 O2 Mo1 -46.7(19) . . . . ?
O6 P1 O2 Mo8 72.8(15) . . . . ?
O6 P1 O8 Mo9 -59.4(19) . . . . ?
O6 P1 O8 Mo4 -174.4(14) . . . . ?
O6 P1 O8 Mo12 65(2) . . . . ?
O6 P1 O4 Mo3 68.0(17) . . . . ?
O6 P1 O4 Mo6 -177.5(13) . . . . ?
O6 P1 O4 Mo10 -57.9(18) . . . . ?
O8 Mo9 O29 Mo7 -30.2(7) . . . . ?
O8 Mo9 O32 Mo12 18.9(9) . . . . ?
O8 Mo4 O11 Mo5 -28.1(7) . . . . ?
O8 Mo4 O30 Mo9 16.8(8) . . . . ?
O8 Mo12 O23 Mo10 -28.7(7) . . . . ?
O8 Mo12 O31 Mo4 20.5(9) . . . . ?
O8 P1 O2 Mo5 60.8(19) . . . . ?
O8 P1 O2 Mo1 -171.1(15) . . . . ?
O8 P1 O2 Mo8 -51.5(18) . . . . ?
O8 P1 O6 Mo2 -173.4(16) . . . . ?
O8 P1 O6 Mo11 -48.1(19) . . . . ?
O8 P1 O6 Mo7 65.2(18) . . . . ?
O8 P1 O4 Mo3 -173.8(14) . . . . ?
O8 P1 O4 Mo6 -59.3(17) . . . . ?
O8 P1 O4 Mo10 60.2(19) . . . . ?
O4 Mo3 O15 Mo1 -28.3(7) . . . . ?
O4 Mo3 O18 Mo6 15.8(9) . . . . ?
O4 Mo6 O20 Mo10 17.2(9) . . . . ?
O4 Mo6 O10 Mo4 -30.5(7) . . . . ?
O4 Mo10 O21 Mo11 -30.1(8) . . . . ?
O4 Mo10 O19 Mo3 20.3(9) . . . . ?
O4 P1 O2 Mo5 -62.1(17) . . . . ?
O4 P1 O2 Mo1 66.1(18) . . . . ?
O4 P1 O2 Mo8 -174.4(12) . . . . ?
O4 P1 O6 Mo2 -55.8(19) . . . . ?
O4 P1 O6 Mo11 69.5(17) . . . . ?
O4 P1 O6 Mo7 -177.2(13) . . . . ?
O4 P1 O8 Mo9 -173.8(14) . . . . ?
O4 P1 O8 Mo4 71.2(18) . . . . ?
O4 P1 O8 Mo12 -49(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 506 electrons were 
found in a volume of 1558Å³ in 2 voids per unit cell. 
This is consistent with the presence of 1.75[C8H9NO] per Formula Unit 
( 7*N-Methyl Formanilide per unit cell) which account for 504 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 753.1 253.1 '3.5 C8H9NO'
2 0.000 0.000 0.500 25.6 0.0 ?
3 0.500 0.500 0.500 753.1 253.1 '3.5 C8H9NO'
4 0.500 0.500 0.000 25.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
