# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe 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 FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_408026-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1725488'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_database_code_ICSD              408026
_chemical_name_systematic        'Disilver Cesium Catena-15-borate'
_chemical_formula_sum            'Ag2 B15 Cs1 O24'
_cell_length_a                   17.8109
_cell_length_b                   22.2177
_cell_length_c                   5.1321
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2030.86
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_Int_Tables_number      18
_symmetry_cell_setting           orthorhombic
_refine_ls_R_factor_all          0.0712
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x+1/2, y+1/2, -z'
2 'x+1/2, -y+1/2, -z'
3 '-x, -y, z'
4 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs1+ 0.82582 0.41958 0.4685
Ag1 Ag1+ 0.16821 0.31676 0.0477
Ag2 Ag1+ 0.45226 0.38036 0.4453
B1 B3+ 0.0569 0.217 0.8589
B2 B3+ 0.199 0.42 0.6088
B3 B3+ 0.6023 0.4616 0.5603
B4 B3+ 0.6184 0.3824 0.2084
B5 B3+ 0.961 0.6033 0.2751
B6 B3+ 0.2387 0.2285 0.4842
B7 B3+ 0.371 0.4725 0.9173
B8 B3+ 0.5 0.5 0.8334
B9 B3+ 0.4334 0.2339 0.1365
B10 B3+ 0 0.5 0.1898
B11 B3+ 0.098 0.4549 0.9211
B12 B3+ 0.1575 0.1774 0.1468
B13 B3+ 0.2895 0.4203 0.2688
B14 B3+ 0.0262 0.3045 0.5825
B15 B3+ 0.3251 0.2496 0.8253
B16 B3+ 0.2846 0.3335 0.5547
O1 O2- 0.0761 0.2653 0.6716
O2 O2- 0.0775 0.3977 0.0278
O3 O2- 0.1083 0.2205 0.0779
O4 O2- 0.225 0.3675 0.7003
O5 O2- 0.4424 0.4714 0.9933
O6 O2- 0.5636 0.3422 0.2784
O7 O2- 0.3243 0.3729 0.3775
O8 O2- 0.3355 0.306 0.7419
O9 O2- 0.2206 0.44 0.3626
O10 O2- 0.5323 0.4527 0.6512
O11 O2- 0.6611 0.3762 0.99
O12 O2- 0.9323 0.4958 0.026
O13 O2- 0.3128 0.45 0.0557
O14 O2- 0.365 0.2223 0.0242
O15 O2- 0.9799 0.2231 0.9478
O16 O2- 0.9519 0.3045 0.6605
O17 O2- 0.2057 0.1824 0.3495
O18 O2- 0.6494 0.5037 0.6807
O19 O2- 0.2441 0.2872 0.4018
O20 O2- 0.0488 0.3436 0.3905
O21 O2- 0.9975 0.5546 0.3563
O22 O2- 0.6342 0.4319 0.3532
O23 O2- 0.2731 0.2119 0.7116
O24 O2- 0.1493 0.4577 0.7276

#End of data_408026-ICSD


####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2408031'
loop_
_audit_author_name
_audit_author_address
'Kosuke Suzuki'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-12-05 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Mo4       3.84 eA-3  
RESPONSE: This alert is derived from a residual electron density peak around a 
heavy element (i.e. V, Mo), which always appeared in repeated experiments using 
different crystals. This alert is unavoidable due to the difference between an 
anisotropic atomic orbital in a real heavy element and an ellipsoidal electron 
density model in SHELXL.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H132 Mo9 N11 O31 V'
_chemical_formula_weight         2538.26

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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.6755(3)
_cell_length_b                   25.1212(5)
_cell_length_c                   46.4027(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19438.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    31529
_cell_measurement_theta_min      1.6050
_cell_measurement_theta_max      26.4230

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             10224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.289
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.479
_oxdiff_exptl_absorpt_empirical_full_max 2.716
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            88708
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         1.708
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19855
_reflns_number_gt                14195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1291P)²+105.9778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19855
_refine_ls_number_parameters     1183
_refine_ls_number_restraints     263
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0916
_refine_ls_wR_factor_ref         0.2548
_refine_ls_wR_factor_gt          0.2342
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.35681(5) 0.71319(3) 0.43047(2) 0.0374(2) Uani 1 1 d . . . . .
Mo2 Mo 0.51065(5) 0.77849(3) 0.40015(2) 0.0375(2) Uani 1 1 d . . . . .
Mo3 Mo 0.63146(4) 0.70313(3) 0.34457(2) 0.0358(2) Uani 1 1 d . . . . .
Mo4 Mo 0.65416(4) 0.57137(3) 0.35236(2) 0.03123(19) Uani 1 1 d . . . . .
Mo5 Mo 0.48423(5) 0.49972(3) 0.38931(2) 0.0397(2) Uani 1 1 d . . . . .
Mo6 Mo 0.37650(5) 0.56405(3) 0.43957(2) 0.0448(2) Uani 1 1 d . . . . .
V1 V 0.49866(8) 0.63858(5) 0.39120(3) 0.0268(3) Uani 1 1 d . . . . .
O1 O 0.4824(3) 0.6932(2) 0.41153(12) 0.0333(13) Uani 1 1 d . . . . .
O2 O 0.5928(3) 0.6388(2) 0.37666(11) 0.0303(12) Uani 1 1 d . . . . .
O3 O 0.4830(3) 0.5827(2) 0.41059(12) 0.0335(13) Uani 1 1 d . . . . .
O4 O 0.4301(3) 0.6396(2) 0.36284(12) 0.0344(13) Uani 1 1 d . . . . .
O5 O 0.5754(4) 0.7792(3) 0.42874(15) 0.0493(17) Uani 1 1 d . . . . .
O6 O 0.7246(4) 0.5719(2) 0.37956(13) 0.0388(14) Uani 1 1 d . . . . .
O7 O 0.4452(5) 0.5627(3) 0.46713(14) 0.0560(19) Uani 1 1 d . . . . .
O8 O 0.4089(3) 0.7786(2) 0.42044(13) 0.0373(13) Uani 1 1 d . . . . .
O9 O 0.5873(3) 0.7474(2) 0.37232(13) 0.0382(14) Uani 1 1 d . . . . .
O10 O 0.6820(3) 0.6365(2) 0.33320(12) 0.0355(13) Uani 1 1 d . . . . .
O11 O 0.5782(3) 0.5258(2) 0.37332(12) 0.0338(13) Uani 1 1 d . . . . .
O12 O 0.4046(4) 0.4991(3) 0.41976(16) 0.0523(18) Uani 1 1 d . . . . .
O13 O 0.3617(4) 0.6422(3) 0.44102(15) 0.0469(16) Uani 1 1 d . . . . .
O14 O 0.3165(4) 0.7048(2) 0.39443(14) 0.0420(15) Uani 1 1 d . . . . .
O15 O 0.4243(3) 0.7538(2) 0.36512(12) 0.0397(14) Uani 1 1 d D . . . .
O16 O 0.5434(4) 0.6878(3) 0.32390(14) 0.0519(18) Uani 1 1 d . . . . .
O17 O 0.5415(3) 0.5815(2) 0.32745(12) 0.0373(14) Uani 1 1 d D . . . .
O18 O 0.4150(4) 0.5240(3) 0.36290(15) 0.0509(17) Uani 1 1 d . . . . .
O19 O 0.3186(4) 0.5804(2) 0.39814(15) 0.0475(16) Uani 1 1 d D . . . .
O23 O 0.2776(4) 0.7367(3) 0.44983(14) 0.0474(16) Uani 1 1 d . . . . .
O24 O 0.5097(4) 0.8427(3) 0.38873(15) 0.0462(16) Uani 1 1 d . . . . .
O25 O 0.6840(4) 0.7460(3) 0.32327(15) 0.0511(17) Uani 1 1 d . . . . .
O26 O 0.6906(3) 0.5264(2) 0.32812(12) 0.0397(14) Uani 1 1 d . . . . .
O27 O 0.4894(4) 0.4339(3) 0.38255(18) 0.0565(19) Uani 1 1 d . . . . .
O28 O 0.2886(5) 0.5446(3) 0.45583(17) 0.066(2) Uani 1 1 d . . . . .
Mo7X Mo 0.34846(5) 0.71197(4) 0.35055(2) 0.0306(3) Uani 0.802(2) 1 d D . P A 1
Mo8X Mo 0.46551(6) 0.62445(4) 0.31405(2) 0.0320(3) Uani 0.802(2) 1 d D . P A 1
Mo9X Mo 0.32191(5) 0.57842(4) 0.35903(2) 0.0362(3) Uani 0.802(2) 1 d D . P A 1
O20X O 0.3888(4) 0.6889(3) 0.31612(11) 0.0327(16) Uani 0.802(2) 1 d D . P A 1
O21X O 0.2804(4) 0.6443(2) 0.35163(19) 0.0367(17) Uani 0.802(2) 1 d D . P A 1
O22X O 0.3828(6) 0.5826(3) 0.32062(16) 0.039(2) Uani 0.802(2) 1 d D . P A 1
O29X O 0.2745(4) 0.7543(3) 0.33971(16) 0.0413(18) Uani 0.802(2) 1 d D . P A 1
O30X O 0.4755(5) 0.6249(3) 0.27788(15) 0.0426(19) Uani 0.802(2) 1 d D . P A 1
O31X O 0.2459(4) 0.5367(3) 0.34937(19) 0.049(2) Uani 0.802(2) 1 d . . P A 1
Mo7Y Mo 0.4039(3) 0.7169(2) 0.33478(10) 0.0602(16) Uani 0.198(2) 1 d D U P A 2
Mo8Y Mo 0.4335(3) 0.5881(3) 0.32378(14) 0.068(2) Uani 0.198(2) 1 d D U P A 2
Mo9Y Mo 0.2871(3) 0.6319(2) 0.37259(13) 0.0635(16) Uani 0.198(2) 1 d D U P A 2
O20Y O 0.3037(6) 0.6959(10) 0.3460(7) 0.064(4) Uani 0.198(2) 1 d D U P A 2
O21Y O 0.410(2) 0.6497(8) 0.3076(8) 0.066(4) Uani 0.198(2) 1 d D U P A 2
O22Y O 0.309(2) 0.5934(18) 0.3408(10) 0.063(4) Uani 0.198(2) 1 d . U P A 2
O29Y O 0.393(2) 0.7667(11) 0.3101(6) 0.064(5) Uani 0.198(2) 1 d D U P A 2
O30Y O 0.408(2) 0.5494(14) 0.2955(6) 0.071(5) Uani 0.198(2) 1 d D U P A 2
O31Y O 0.1861(6) 0.6305(16) 0.3707(9) 0.065(5) Uani 0.198(2) 1 d D U P A 2
N1A N 0.4383(5) 0.7227(3) 0.46897(15) 0.0431(18) Uani 1 1 d . . . . .
N2A N 0.5354(5) 0.7103(4) 0.50043(16) 0.050(2) Uani 1 1 d . . . . .
N3A N 0.7357(4) 0.7012(3) 0.37541(16) 0.0385(17) Uani 1 1 d . . . . .
N4A N 0.8063(5) 0.6970(5) 0.4153(2) 0.067(3) Uani 1 1 d . . . . .
N5A N 0.5629(5) 0.4871(4) 0.42790(18) 0.053(2) Uani 1 1 d . . . . .
N6A N 0.6545(8) 0.4983(4) 0.4611(2) 0.077(3) Uani 1 1 d . U . . .
C1A C 0.4476(8) 0.7677(5) 0.4855(2) 0.066(3) Uani 1 1 d . . . . .
H1A H 0.416885 0.799352 0.483478 0.080 Uiso 1 1 calc R U . . .
C2A C 0.5070(8) 0.7605(5) 0.5050(3) 0.067(3) Uani 1 1 d . . . . .
H2A H 0.525159 0.785341 0.519051 0.081 Uiso 1 1 calc R U . . .
C3A C 0.4920(6) 0.6870(4) 0.47873(19) 0.045(2) Uani 1 1 d . . . . .
H3A H 0.498668 0.651673 0.471785 0.054 Uiso 1 1 calc R U . . .
C4A C 0.8141(5) 0.6869(4) 0.3690(2) 0.049(2) Uani 1 1 d . . . . .
H4A H 0.834341 0.680667 0.350134 0.058 Uiso 1 1 calc R U . . .
C5A C 0.8565(6) 0.6832(5) 0.3931(3) 0.062(3) Uani 1 1 d . . . . .
H5A H 0.911200 0.672961 0.394680 0.075 Uiso 1 1 calc R U . . .
C6A C 0.7345(6) 0.7072(5) 0.4037(2) 0.055(3) Uani 1 1 d . . . . .
H6A H 0.688566 0.717515 0.414447 0.066 Uiso 1 1 calc R U . . .
C7A C 0.5437(9) 0.4553(6) 0.4512(3) 0.088(4) Uani 1 1 d . U . . .
H7A H 0.499110 0.431967 0.452646 0.106 Uiso 1 1 calc R U . . .
C8A C 0.6011(10) 0.4638(6) 0.4717(3) 0.091(4) Uani 1 1 d . U . . .
H8A H 0.602727 0.447884 0.490294 0.109 Uiso 1 1 calc R U . . .
C9A C 0.6291(7) 0.5109(4) 0.4338(2) 0.049(2) Uani 1 1 d . . . . .
H9A H 0.656695 0.534039 0.421056 0.058 Uiso 1 1 calc R U . . .
C10A C 0.5996(7) 0.6838(5) 0.5169(2) 0.058(3) Uani 1 1 d . . . . .
H10A H 0.575365 0.656812 0.529773 0.070 Uiso 1 1 calc R U . . .
H10B H 0.626987 0.710471 0.529101 0.070 Uiso 1 1 calc R U . . .
C11A C 0.8281(7) 0.6995(7) 0.4459(3) 0.088(4) Uani 1 1 d . . . . .
H11A H 0.826211 0.736928 0.452613 0.106 Uiso 1 1 calc R U . . .
H11B H 0.883548 0.686249 0.448557 0.106 Uiso 1 1 calc R U . . .
C12A C 0.7266(9) 0.5197(5) 0.4752(3) 0.083(3) Uani 1 1 d . U . . .
H12A H 0.774505 0.509428 0.463931 0.100 Uiso 1 1 calc R U . . .
H12B H 0.731671 0.503898 0.494658 0.100 Uiso 1 1 calc R U . . .
C13A C 0.6615(7) 0.6567(5) 0.4976(2) 0.056(2) Uani 1 1 d . . . . .
C14A C 0.7160(7) 0.6894(5) 0.4819(2) 0.061(3) Uani 1 1 d . . . . .
H14A H 0.714265 0.727003 0.484075 0.073 Uiso 1 1 calc R U . . .
C15A C 0.7716(7) 0.6666(6) 0.4634(2) 0.073(3) Uani 1 1 d . . . . .
C16A C 0.7732(8) 0.6129(7) 0.4620(3) 0.083(3) Uani 1 1 d . . . . .
H16A H 0.810756 0.597015 0.449171 0.099 Uiso 1 1 calc R U . . .
C17A C 0.7238(10) 0.5789(6) 0.4778(3) 0.082(3) Uani 1 1 d . U . . .
C18A C 0.6643(8) 0.6026(5) 0.4952(2) 0.067(3) Uani 1 1 d . . . . .
H18A H 0.626452 0.581082 0.505051 0.080 Uiso 1 1 calc R U . . .
N1B N 0.0292(7) 0.6593(6) 0.4372(3) 0.095(4) Uani 1 1 d . . . . .
C1B C 0.1619(8) 0.6250(6) 0.4131(4) 0.085(4) Uani 1 1 d . . . . .
H1BA H 0.203849 0.622398 0.427799 0.128 Uiso 1 1 calc R U . . .
H1BB H 0.179848 0.648724 0.397601 0.128 Uiso 1 1 calc R U . . .
H1BC H 0.151223 0.589521 0.405106 0.128 Uiso 1 1 calc R U . . .
C2B C 0.0880(8) 0.6464(6) 0.4261(4) 0.087(5) Uani 1 1 d . . . . .
N1C N 0.0899(14) 0.5252(10) 0.5360(5) 0.178(8) Uani 1 1 d . U . . .
C1C C 0.0901(15) 0.5717(10) 0.4849(5) 0.156(9) Uani 1 1 d . U . . .
H1CA H 0.034743 0.575580 0.478061 0.235 Uiso 1 1 calc R U . . .
H1CB H 0.120315 0.549534 0.471356 0.235 Uiso 1 1 calc R U . . .
H1CC H 0.115155 0.606936 0.486197 0.235 Uiso 1 1 calc R U . . .
C2C C 0.0900(14) 0.5455(10) 0.5146(5) 0.142(8) Uani 1 1 d . U . . .
N1 N 0.7734(5) 0.3970(3) 0.3759(2) 0.055(2) Uani 1 1 d . . . . .
C111 C 0.8247(6) 0.3736(4) 0.3523(2) 0.050(2) Uani 1 1 d . . . . .
H11C H 0.880572 0.370944 0.359417 0.060 Uiso 1 1 calc R U . . .
H11D H 0.805751 0.337078 0.348204 0.060 Uiso 1 1 calc R U . . .
C112 C 0.8249(9) 0.4046(5) 0.3247(3) 0.073(3) Uani 1 1 d . U . . .
H11E H 0.769162 0.412677 0.318853 0.087 Uiso 1 1 calc R U . . .
H11F H 0.853710 0.438699 0.327491 0.087 Uiso 1 1 calc R U . . .
C113 C 0.8650(10) 0.3728(6) 0.3022(3) 0.086(3) Uani 1 1 d . U . . .
H11G H 0.835426 0.339009 0.299385 0.103 Uiso 1 1 calc R U . . .
H11H H 0.920109 0.363953 0.308499 0.103 Uiso 1 1 calc R U . . .
C114 C 0.8687(11) 0.4040(6) 0.2727(3) 0.100(4) Uani 1 1 d . U . . .
H11I H 0.895557 0.381960 0.258150 0.149 Uiso 1 1 calc R U . . .
H11J H 0.814164 0.412251 0.266208 0.149 Uiso 1 1 calc R U . . .
H11K H 0.898771 0.437173 0.275314 0.149 Uiso 1 1 calc R U . . .
C121 C 0.7866(8) 0.3624(4) 0.4023(3) 0.063(3) Uani 1 1 d . . . . .
H12C H 0.774421 0.325133 0.397031 0.075 Uiso 1 1 calc R U . . .
H12D H 0.844119 0.364095 0.407468 0.075 Uiso 1 1 calc R U . . .
C122 C 0.7390(9) 0.3760(5) 0.4284(3) 0.084(5) Uani 1 1 d . . . . .
H12E H 0.681885 0.367414 0.425042 0.100 Uiso 1 1 calc R U . . .
H12F H 0.743161 0.414731 0.432222 0.100 Uiso 1 1 calc R U . . .
C123 C 0.7715(12) 0.3430(8) 0.4565(4) 0.120(5) Uani 1 1 d . U . . .
H12G H 0.776238 0.304990 0.451083 0.145 Uiso 1 1 calc R U . . .
H12H H 0.826028 0.355910 0.461226 0.145 Uiso 1 1 calc R U . . .
C124 C 0.7209(13) 0.3468(8) 0.4830(4) 0.130(5) Uani 1 1 d . U . . .
H12I H 0.745277 0.325777 0.498442 0.196 Uiso 1 1 calc R U . . .
H12J H 0.717022 0.384107 0.489001 0.196 Uiso 1 1 calc R U . . .
H12K H 0.667096 0.333048 0.478831 0.196 Uiso 1 1 calc R U . . .
C131 C 0.7962(6) 0.4538(4) 0.3822(2) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.782916 0.475681 0.365108 0.061 Uiso 1 1 calc R U . . .
H13B H 0.762761 0.466712 0.398374 0.061 Uiso 1 1 calc R U . . .
C132 C 0.8829(8) 0.4633(5) 0.3897(3) 0.067(3) Uani 1 1 d . . . . .
H13C H 0.896703 0.442110 0.407041 0.080 Uiso 1 1 calc R U . . .
H13D H 0.917049 0.450609 0.373663 0.080 Uiso 1 1 calc R U . . .
C133 C 0.9011(8) 0.5205(5) 0.3954(3) 0.084(4) Uani 1 1 d . U . . .
H13E H 0.880684 0.542114 0.379157 0.100 Uiso 1 1 calc R U . . .
H13F H 0.872059 0.531816 0.413012 0.100 Uiso 1 1 calc R U . . .
C134 C 0.9871(9) 0.5318(7) 0.3993(4) 0.103(4) Uani 1 1 d . U . . .
H13G H 0.994719 0.569858 0.402911 0.154 Uiso 1 1 calc R U . . .
H13H H 1.007657 0.511294 0.415663 0.154 Uiso 1 1 calc R U . . .
H13I H 1.016291 0.521604 0.381771 0.154 Uiso 1 1 calc R U . . .
C141 C 0.6843(7) 0.3965(5) 0.3663(4) 0.095(5) Uani 1 1 d . . . . .
H14B H 0.650729 0.408272 0.382698 0.113 Uiso 1 1 calc R U . . .
H14C H 0.677404 0.422740 0.350583 0.113 Uiso 1 1 calc R U . . .
C142 C 0.6530(11) 0.3418(8) 0.3557(5) 0.118(6) Uani 1 1 d . U . . .
H14D H 0.694001 0.325382 0.343128 0.142 Uiso 1 1 calc R U . . .
H14E H 0.645394 0.318207 0.372582 0.142 Uiso 1 1 calc R U . . .
C143 C 0.5743(13) 0.3456(7) 0.3392(4) 0.125(5) Uani 1 1 d . U . . .
H14F H 0.533743 0.363385 0.351455 0.149 Uiso 1 1 calc R U . . .
H14G H 0.582356 0.367704 0.321809 0.149 Uiso 1 1 calc R U . . .
C144 C 0.5443(14) 0.2938(8) 0.3307(4) 0.134(6) Uani 1 1 d . U . . .
H14H H 0.493788 0.298191 0.320148 0.201 Uiso 1 1 calc R U . . .
H14I H 0.583764 0.276324 0.318207 0.201 Uiso 1 1 calc R U . . .
H14J H 0.535155 0.272006 0.347852 0.201 Uiso 1 1 calc R U . . .
N2 N 0.7057(5) 0.6195(4) 0.24309(19) 0.063(3) Uani 1 1 d . . . . .
C211 C 0.6940(8) 0.6762(6) 0.2529(3) 0.076(4) Uani 1 1 d . . . . .
H21A H 0.697786 0.677361 0.274191 0.092 Uiso 1 1 calc R U . . .
H21B H 0.639342 0.687853 0.247496 0.092 Uiso 1 1 calc R U . . .
C212 C 0.7550(9) 0.7158(5) 0.2402(3) 0.083(4) Uani 1 1 d . . . . .
H21C H 0.759179 0.711195 0.219103 0.100 Uiso 1 1 calc R U . . .
H21D H 0.808584 0.710202 0.248877 0.100 Uiso 1 1 calc R U . . .
C213 C 0.7224(12) 0.7730(7) 0.2478(5) 0.129(5) Uani 1 1 d . U . . .
H21E H 0.669432 0.778555 0.238647 0.155 Uiso 1 1 calc R U . . .
H21F H 0.716160 0.776683 0.268884 0.155 Uiso 1 1 calc R U . . .
C214 C 0.7831(12) 0.8146(7) 0.2364(5) 0.132(6) Uani 1 1 d . U . . .
H21G H 0.763699 0.850451 0.240937 0.197 Uiso 1 1 calc R U . . .
H21H H 0.835249 0.808892 0.245637 0.197 Uiso 1 1 calc R U . . .
H21I H 0.788676 0.810758 0.215499 0.197 Uiso 1 1 calc R U . . .
C221 C 0.7897(6) 0.6009(6) 0.2487(2) 0.065(3) Uani 1 1 d . U . . .
H22A H 0.827176 0.623962 0.237837 0.078 Uiso 1 1 calc R U . . .
H22B H 0.795456 0.564258 0.241043 0.078 Uiso 1 1 calc R U . . .
C222 C 0.8147(7) 0.6009(7) 0.2807(3) 0.081(3) Uani 1 1 d . U . . .
H22C H 0.769987 0.587294 0.292653 0.097 Uiso 1 1 calc R U . . .
H22D H 0.826805 0.637699 0.286921 0.097 Uiso 1 1 calc R U . . .
C223 C 0.8899(9) 0.5652(8) 0.2850(3) 0.102(4) Uani 1 1 d . U . . .
H22E H 0.880069 0.529510 0.276597 0.122 Uiso 1 1 calc R U . . .
H22F H 0.936440 0.581162 0.274930 0.122 Uiso 1 1 calc R U . . .
C224 C 0.9073(11) 0.5602(8) 0.3157(3) 0.117(5) Uani 1 1 d . U . . .
H22G H 0.954766 0.537659 0.318370 0.176 Uiso 1 1 calc R U . . .
H22H H 0.917600 0.595513 0.323849 0.176 Uiso 1 1 calc R U . . .
H22I H 0.861362 0.543984 0.325511 0.176 Uiso 1 1 calc R U . . .
C231 C 0.6465(7) 0.5863(5) 0.2583(3) 0.067(3) Uani 1 1 d . . . . .
H23A H 0.592571 0.595692 0.250947 0.081 Uiso 1 1 calc R U . . .
H23B H 0.647990 0.595833 0.278946 0.081 Uiso 1 1 calc R U . . .
C232 C 0.6564(7) 0.5263(5) 0.2558(3) 0.067(3) Uani 1 1 d . . . . .
H23C H 0.704428 0.515025 0.266768 0.081 Uiso 1 1 calc R U . . .
H23D H 0.664522 0.516478 0.235368 0.081 Uiso 1 1 calc R U . . .
C233 C 0.5803(7) 0.4964(6) 0.2679(2) 0.071(3) Uani 1 1 d . . . . .
H23E H 0.565395 0.511342 0.286907 0.085 Uiso 1 1 calc R U . . .
H23F H 0.534515 0.501410 0.254600 0.085 Uiso 1 1 calc R U . . .
C234 C 0.5990(11) 0.4382(6) 0.2708(4) 0.107(6) Uani 1 1 d . . . . .
H23G H 0.551872 0.419461 0.278349 0.160 Uiso 1 1 calc R U . . .
H23H H 0.613280 0.423583 0.251939 0.160 Uiso 1 1 calc R U . . .
H23I H 0.644078 0.433489 0.284160 0.160 Uiso 1 1 calc R U . . .
C241 C 0.6919(8) 0.6159(7) 0.2105(3) 0.088(4) Uani 1 1 d . U . . .
H24A H 0.737889 0.633071 0.200752 0.105 Uiso 1 1 calc R U . . .
H24B H 0.692448 0.577784 0.205043 0.105 Uiso 1 1 calc R U . . .
C242 C 0.6180(8) 0.6397(8) 0.1993(3) 0.099(4) Uani 1 1 d . U . . .
H24C H 0.623196 0.678832 0.200756 0.119 Uiso 1 1 calc R U . . .
H24D H 0.573371 0.628914 0.212125 0.119 Uiso 1 1 calc R U . . .
C243 C 0.5952(10) 0.6264(8) 0.1693(4) 0.112(4) Uani 1 1 d . U . . .
H24E H 0.571063 0.590359 0.169059 0.135 Uiso 1 1 calc R U . . .
H24F H 0.644344 0.625161 0.157346 0.135 Uiso 1 1 calc R U . . .
C244 C 0.5358(11) 0.6657(9) 0.1555(4) 0.129(5) Uani 1 1 d . U . . .
H24G H 0.523649 0.654248 0.135774 0.194 Uiso 1 1 calc R U . . .
H24H H 0.486174 0.666465 0.166827 0.194 Uiso 1 1 calc R U . . .
H24I H 0.559570 0.701322 0.155095 0.194 Uiso 1 1 calc R U . . .
N3 N 0.2521(6) 0.8853(4) 0.3784(2) 0.065(3) Uani 1 1 d . . . . .
C311 C 0.2170(8) 0.8335(5) 0.3887(3) 0.069(3) Uani 1 1 d . . . . .
H31A H 0.254488 0.817718 0.402839 0.083 Uiso 1 1 calc R U . . .
H31B H 0.214037 0.808881 0.372061 0.083 Uiso 1 1 calc R U . . .
C312 C 0.1331(9) 0.8364(7) 0.4027(3) 0.090(5) Uani 1 1 d . . . . .
H31C H 0.138194 0.853759 0.421737 0.107 Uiso 1 1 calc R U . . .
H31D H 0.098348 0.859193 0.390574 0.107 Uiso 1 1 calc R U . . .
C313 C 0.0924(10) 0.7834(7) 0.4067(3) 0.095(5) Uani 1 1 d . . . . .
H31E H 0.121020 0.762656 0.421652 0.114 Uiso 1 1 calc R U . . .
H31F H 0.094662 0.762997 0.388442 0.114 Uiso 1 1 calc R U . . .
C314 C 0.0056(10) 0.7908(9) 0.4156(4) 0.134(8) Uani 1 1 d . . . . .
H31G H -0.019783 0.755910 0.418107 0.202 Uiso 1 1 calc R U . . .
H31H H 0.003360 0.810487 0.433831 0.202 Uiso 1 1 calc R U . . .
H31I H -0.022962 0.810828 0.400666 0.202 Uiso 1 1 calc R U . . .
C321 C 0.2636(7) 0.9223(5) 0.4040(3) 0.066(3) Uani 1 1 d . . . . .
H32A H 0.210503 0.930148 0.412577 0.079 Uiso 1 1 calc R U . . .
H32B H 0.286498 0.956378 0.397110 0.079 Uiso 1 1 calc R U . . .
C322 C 0.3182(8) 0.8997(6) 0.4274(3) 0.082(4) Uani 1 1 d . . . . .
H32C H 0.291582 0.868886 0.436638 0.098 Uiso 1 1 calc R U . . .
H32D H 0.368685 0.887044 0.418550 0.098 Uiso 1 1 calc R U . . .
C323 C 0.3368(10) 0.9402(6) 0.4496(3) 0.094(5) Uani 1 1 d . . . . .
H32E H 0.362872 0.971229 0.440349 0.113 Uiso 1 1 calc R U . . .
H32F H 0.286406 0.952536 0.458655 0.113 Uiso 1 1 calc R U . . .
C324 C 0.3901(10) 0.9182(7) 0.4717(3) 0.098(5) Uani 1 1 d . . . . .
H32G H 0.401624 0.945572 0.486150 0.148 Uiso 1 1 calc R U . . .
H32H H 0.363888 0.887769 0.481025 0.148 Uiso 1 1 calc R U . . .
H32I H 0.440251 0.906437 0.462744 0.148 Uiso 1 1 calc R U . . .
C331 C 0.3304(7) 0.8715(5) 0.3632(3) 0.069(3) Uani 1 1 d . U . . .
H33A H 0.318069 0.851621 0.345336 0.082 Uiso 1 1 calc R U . . .
H33B H 0.362183 0.847719 0.375860 0.082 Uiso 1 1 calc R U . . .
C332 C 0.3810(9) 0.9201(6) 0.3556(4) 0.089(3) Uani 1 1 d . U . . .
H33C H 0.345146 0.948718 0.348558 0.107 Uiso 1 1 calc R U . . .
H33D H 0.407728 0.933259 0.373286 0.107 Uiso 1 1 calc R U . . .
C333 C 0.4415(11) 0.9096(8) 0.3339(4) 0.120(4) Uani 1 1 d D U . . .
H33E H 0.464646 0.873909 0.337506 0.144 Uiso 1 1 calc R U . . .
H33F H 0.485229 0.935956 0.336079 0.144 Uiso 1 1 calc R U . . .
C334 C 0.4113(13) 0.9116(9) 0.3031(4) 0.146(6) Uani 1 1 d D U . . .
H33G H 0.455657 0.904064 0.289829 0.219 Uiso 1 1 calc R U . . .
H33H H 0.369018 0.884918 0.300440 0.219 Uiso 1 1 calc R U . . .
H33I H 0.389639 0.947078 0.299010 0.219 Uiso 1 1 calc R U . . .
C341 C 0.1946(8) 0.9145(5) 0.3578(3) 0.064(3) Uani 1 1 d . . . . .
H34A H 0.221981 0.946523 0.350187 0.077 Uiso 1 1 calc R U . . .
H34B H 0.147307 0.926618 0.368893 0.077 Uiso 1 1 calc R U . . .
C342 C 0.1655(8) 0.8803(5) 0.3321(3) 0.076(4) Uani 1 1 d . . . . .
H34C H 0.131177 0.850979 0.339249 0.091 Uiso 1 1 calc R U . . .
H34D H 0.212183 0.864509 0.322104 0.091 Uiso 1 1 calc R U . . .
C343 C 0.1174(8) 0.9156(6) 0.3109(3) 0.082(4) Uani 1 1 d . . . . .
H34E H 0.091055 0.891994 0.296671 0.098 Uiso 1 1 calc R U . . .
H34F H 0.074431 0.933754 0.321872 0.098 Uiso 1 1 calc R U . . .
C344 C 0.1630(11) 0.9560(5) 0.2952(3) 0.099(5) Uani 1 1 d . . . . .
H34G H 0.126882 0.975821 0.282460 0.148 Uiso 1 1 calc R U . . .
H34H H 0.188047 0.980518 0.308914 0.148 Uiso 1 1 calc R U . . .
H34I H 0.204724 0.938625 0.283633 0.148 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O23 1.703(6) . ?
Mo1 O14 1.815(6) . ?
Mo1 O13 1.852(7) . ?
Mo1 O8 1.916(6) . ?
Mo1 N1A 2.257(8) . ?
Mo1 O1 2.326(6) . ?
Mo2 O24 1.699(7) . ?
Mo2 O5 1.710(6) . ?
Mo2 O8 1.941(6) . ?
Mo2 O9 1.978(6) . ?
Mo2 O1 2.256(6) . ?
Mo2 O15 2.259(6) . ?
Mo3 O25 1.704(6) . ?
Mo3 O16 1.795(7) . ?
Mo3 O9 1.854(6) . ?
Mo3 O10 1.947(6) . ?
Mo3 N3A 2.252(7) . ?
Mo3 O2 2.290(6) . ?
Mo4 O26 1.707(6) . ?
Mo4 O6 1.725(6) . ?
Mo4 O10 1.919(6) . ?
Mo4 O11 1.965(5) . ?
Mo4 O17 2.220(6) . ?
Mo4 O2 2.278(5) . ?
Mo5 O27 1.685(7) . ?
Mo5 O18 1.790(7) . ?
Mo5 O11 1.853(5) . ?
Mo5 O12 1.939(6) . ?
Mo5 N5A 2.242(9) . ?
Mo5 O3 2.307(6) . ?
Mo6 O7 1.717(7) . ?
Mo6 O28 1.720(7) . ?
Mo6 O12 1.930(6) . ?
Mo6 O13 1.979(7) . ?
Mo6 O19 2.190(7) . ?
Mo6 O3 2.277(6) . ?
V1 O3 1.687(6) . ?
V1 O1 1.688(6) . ?
V1 O2 1.709(5) . ?
V1 O4 1.744(6) . ?
O4 Mo8Y 2.227(8) . ?
O4 Mo7X 2.342(6) . ?
O4 Mo8X 2.371(6) . ?
O4 Mo9X 2.376(6) . ?
O4 Mo7Y 2.378(8) . ?
O4 Mo9Y 2.434(8) . ?
O14 Mo7X 2.113(7) . ?
O14 Mo9Y 2.149(8) . ?
O15 Mo7Y 1.720(7) . ?
O15 Mo7X 1.777(6) . ?
O16 Mo8X 2.105(7) . ?
O16 Mo7Y 2.490(9) . ?
O17 Mo8X 1.778(6) . ?
O17 Mo8Y 1.818(7) . ?
O18 Mo9X 2.077(6) . ?
O18 Mo8Y 2.446(11) . ?
O19 Mo9X 1.817(7) . ?
O19 Mo9Y 1.831(7) . ?
Mo7X O29X 1.705(7) . ?
Mo7X O20X 1.828(5) . ?
Mo7X O21X 2.045(7) . ?
Mo8X O30X 1.687(7) . ?
Mo8X O22X 1.761(9) . ?
Mo8X O20X 2.065(7) . ?
Mo9X O31X 1.705(8) . ?
Mo9X O21X 1.826(5) . ?
Mo9X O22X 2.054(7) . ?
Mo7Y O29Y 1.705(8) . ?
Mo7Y O20Y 1.827(6) . ?
Mo7Y O21Y 2.11(3) . ?
Mo8Y O30Y 1.686(8) . ?
Mo8Y O21Y 1.762(10) . ?
Mo8Y O22Y 2.23(4) . ?
Mo9Y O31Y 1.687(8) . ?
Mo9Y O22Y 1.80(4) . ?
Mo9Y O20Y 2.046(8) . ?
N1A C3A 1.345(12) . ?
N1A C1A 1.376(13) . ?
N2A C2A 1.365(14) . ?
N2A C3A 1.372(12) . ?
N2A C10A 1.473(13) . ?
N3A C6A 1.322(13) . ?
N3A C4A 1.389(12) . ?
N4A C6A 1.337(13) . ?
N4A C5A 1.374(13) . ?
N4A C11A 1.468(14) . ?
N5A C9A 1.284(14) . ?
N5A C7A 1.382(14) . ?
N6A C8A 1.337(19) . ?
N6A C9A 1.372(12) . ?
N6A C12A 1.471(18) . ?
C1A C2A 1.355(16) . ?
C1A H1A 0.9500 . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.327(15) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.37(2) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10A C13A 1.525(15) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C15A 1.49(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C17A 1.493(18) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C18A 1.365(16) . ?
C13A C14A 1.426(17) . ?
C14A C15A 1.386(16) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.35(2) . ?
C16A C17A 1.40(2) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.408(18) . ?
C18A H18A 0.9500 . ?
N1B C2B 1.154(16) . ?
C1B C2B 1.475(17) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
N1C C2C 1.11(3) . ?
C1C C2C 1.53(3) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
N1 C131 1.507(13) . ?
N1 C111 1.509(14) . ?
N1 C121 1.517(14) . ?
N1 C141 1.551(14) . ?
C111 C112 1.497(15) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C113 1.477(19) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.580(19) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C121 C122 1.487(15) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.64(2) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 C124 1.49(2) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C131 C132 1.506(16) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.494(16) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.473(19) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C141 C142 1.55(2) . ?
C141 H14B 0.9900 . ?
C141 H14C 0.9900 . ?
C142 C143 1.52(3) . ?
C142 H14D 0.9900 . ?
C142 H14E 0.9900 . ?
C143 C144 1.45(2) . ?
C143 H14F 0.9900 . ?
C143 H14G 0.9900 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C144 H14J 0.9800 . ?
N2 C231 1.471(14) . ?
N2 C221 1.500(14) . ?
N2 C211 1.508(17) . ?
N2 C241 1.531(15) . ?
C211 C212 1.538(18) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 C213 1.57(2) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C213 C214 1.55(2) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C221 C222 1.543(16) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.56(2) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C223 C224 1.46(2) . ?
C223 H22E 0.9900 . ?
C223 H22F 0.9900 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C231 C232 1.520(18) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 C233 1.576(17) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 C234 1.50(2) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C234 H23G 0.9800 . ?
C234 H23H 0.9800 . ?
C234 H23I 0.9800 . ?
C241 C242 1.465(17) . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
C242 C243 1.48(2) . ?
C242 H24C 0.9900 . ?
C242 H24D 0.9900 . ?
C243 C244 1.54(2) . ?
C243 H24E 0.9900 . ?
C243 H24F 0.9900 . ?
C244 H24G 0.9800 . ?
C244 H24H 0.9800 . ?
C244 H24I 0.9800 . ?
N3 C311 1.506(15) . ?
N3 C331 1.522(14) . ?
N3 C321 1.523(16) . ?
N3 C341 1.539(14) . ?
C311 C312 1.544(18) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C312 C313 1.51(2) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
C313 C314 1.52(2) . ?
C313 H31E 0.9900 . ?
C313 H31F 0.9900 . ?
C314 H31G 0.9800 . ?
C314 H31H 0.9800 . ?
C314 H31I 0.9800 . ?
C321 C322 1.526(16) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C322 C323 1.48(2) . ?
C322 H32C 0.9900 . ?
C322 H32D 0.9900 . ?
C323 C324 1.47(2) . ?
C323 H32E 0.9900 . ?
C323 H32F 0.9900 . ?
C324 H32G 0.9800 . ?
C324 H32H 0.9800 . ?
C324 H32I 0.9800 . ?
C331 C332 1.527(19) . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C332 C333 1.45(2) . ?
C332 H33C 0.9900 . ?
C332 H33D 0.9900 . ?
C333 C334 1.518(10) . ?
C333 H33E 0.9900 . ?
C333 H33F 0.9900 . ?
C334 H33G 0.9800 . ?
C334 H33H 0.9800 . ?
C334 H33I 0.9800 . ?
C341 C342 1.546(18) . ?
C341 H34A 0.9900 . ?
C341 H34B 0.9900 . ?
C342 C343 1.548(16) . ?
C342 H34C 0.9900 . ?
C342 H34D 0.9900 . ?
C343 C344 1.46(2) . ?
C343 H34E 0.9900 . ?
C343 H34F 0.9900 . ?
C344 H34G 0.9800 . ?
C344 H34H 0.9800 . ?
C344 H34I 0.9800 . ?

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
O23 Mo1 O14 103.8(3) . . ?
O23 Mo1 O13 103.2(3) . . ?
O14 Mo1 O13 98.5(3) . . ?
O23 Mo1 O8 100.5(3) . . ?
O14 Mo1 O8 92.5(3) . . ?
O13 Mo1 O8 150.5(3) . . ?
O23 Mo1 N1A 90.7(3) . . ?
O14 Mo1 N1A 164.7(3) . . ?
O13 Mo1 N1A 82.3(3) . . ?
O8 Mo1 N1A 80.2(3) . . ?
O23 Mo1 O1 166.5(3) . . ?
O14 Mo1 O1 87.7(2) . . ?
O13 Mo1 O1 81.5(2) . . ?
O8 Mo1 O1 71.7(2) . . ?
N1A Mo1 O1 77.3(2) . . ?
O24 Mo2 O5 103.8(3) . . ?
O24 Mo2 O8 98.2(3) . . ?
O5 Mo2 O8 100.1(3) . . ?
O24 Mo2 O9 100.2(3) . . ?
O5 Mo2 O9 95.9(3) . . ?
O8 Mo2 O9 151.9(2) . . ?
O24 Mo2 O1 166.7(3) . . ?
O5 Mo2 O1 87.7(3) . . ?
O8 Mo2 O1 72.9(2) . . ?
O9 Mo2 O1 85.0(2) . . ?
O24 Mo2 O15 91.8(3) . . ?
O5 Mo2 O15 164.4(3) . . ?
O8 Mo2 O15 78.0(2) . . ?
O9 Mo2 O15 80.4(2) . . ?
O1 Mo2 O15 77.0(2) . . ?
O25 Mo3 O16 104.3(3) . . ?
O25 Mo3 O9 103.2(3) . . ?
O16 Mo3 O9 100.1(3) . . ?
O25 Mo3 O10 99.4(3) . . ?
O16 Mo3 O10 91.4(3) . . ?
O9 Mo3 O10 151.1(2) . . ?
O25 Mo3 N3A 89.1(3) . . ?
O16 Mo3 N3A 165.0(3) . . ?
O9 Mo3 N3A 83.0(3) . . ?
O10 Mo3 N3A 79.6(3) . . ?
O25 Mo3 O2 165.4(3) . . ?
O16 Mo3 O2 88.1(3) . . ?
O9 Mo3 O2 81.9(2) . . ?
O10 Mo3 O2 72.0(2) . . ?
N3A Mo3 O2 77.8(2) . . ?
O26 Mo4 O6 104.1(3) . . ?
O26 Mo4 O10 100.0(3) . . ?
O6 Mo4 O10 99.7(3) . . ?
O26 Mo4 O11 99.8(3) . . ?
O6 Mo4 O11 94.6(3) . . ?
O10 Mo4 O11 151.9(2) . . ?
O26 Mo4 O17 92.0(3) . . ?
O6 Mo4 O17 163.1(2) . . ?
O10 Mo4 O17 82.3(2) . . ?
O11 Mo4 O17 77.2(2) . . ?
O26 Mo4 O2 168.2(3) . . ?
O6 Mo4 O2 86.5(2) . . ?
O10 Mo4 O2 72.8(2) . . ?
O11 Mo4 O2 84.2(2) . . ?
O17 Mo4 O2 78.0(2) . . ?
O27 Mo5 O18 103.9(4) . . ?
O27 Mo5 O11 103.2(3) . . ?
O18 Mo5 O11 98.7(3) . . ?
O27 Mo5 O12 99.4(3) . . ?
O18 Mo5 O12 93.4(3) . . ?
O11 Mo5 O12 150.8(3) . . ?
O27 Mo5 N5A 88.9(4) . . ?
O18 Mo5 N5A 166.4(3) . . ?
O11 Mo5 N5A 82.8(3) . . ?
O12 Mo5 N5A 79.5(3) . . ?
O27 Mo5 O3 165.2(3) . . ?
O18 Mo5 O3 88.8(3) . . ?
O11 Mo5 O3 81.9(2) . . ?
O12 Mo5 O3 71.9(2) . . ?
N5A Mo5 O3 77.9(3) . . ?
O7 Mo6 O28 103.7(4) . . ?
O7 Mo6 O12 100.1(3) . . ?
O28 Mo6 O12 100.1(3) . . ?
O7 Mo6 O13 94.5(3) . . ?
O28 Mo6 O13 99.2(3) . . ?
O12 Mo6 O13 152.2(3) . . ?
O7 Mo6 O19 162.1(3) . . ?
O28 Mo6 O19 93.6(3) . . ?
O12 Mo6 O19 81.3(3) . . ?
O13 Mo6 O19 77.8(3) . . ?
O7 Mo6 O3 85.6(3) . . ?
O28 Mo6 O3 169.4(3) . . ?
O12 Mo6 O3 72.7(2) . . ?
O13 Mo6 O3 85.0(2) . . ?
O19 Mo6 O3 77.7(2) . . ?
O3 V1 O1 110.7(3) . . ?
O3 V1 O2 110.8(3) . . ?
O1 V1 O2 111.4(3) . . ?
O3 V1 O4 108.2(3) . . ?
O1 V1 O4 107.8(3) . . ?
O2 V1 O4 107.7(3) . . ?
V1 O1 Mo2 127.4(3) . . ?
V1 O1 Mo1 122.1(3) . . ?
Mo2 O1 Mo1 94.1(2) . . ?
V1 O2 Mo4 127.3(3) . . ?
V1 O2 Mo3 121.2(3) . . ?
Mo4 O2 Mo3 94.38(19) . . ?
V1 O3 Mo6 127.4(3) . . ?
V1 O3 Mo5 121.5(3) . . ?
Mo6 O3 Mo5 94.2(2) . . ?
V1 O4 Mo8Y 126.1(3) . . ?
V1 O4 Mo7X 125.2(3) . . ?
V1 O4 Mo8X 123.7(3) . . ?
Mo7X O4 Mo8X 92.1(2) . . ?
V1 O4 Mo9X 123.0(3) . . ?
Mo7X O4 Mo9X 92.46(19) . . ?
Mo8X O4 Mo9X 90.8(2) . . ?
V1 O4 Mo7Y 123.0(3) . . ?
Mo8Y O4 Mo7Y 91.9(3) . . ?
V1 O4 Mo9Y 120.1(3) . . ?
Mo8Y O4 Mo9Y 97.5(3) . . ?
Mo7Y O4 Mo9Y 89.2(3) . . ?
Mo1 O8 Mo2 120.8(3) . . ?
Mo3 O9 Mo2 161.3(3) . . ?
Mo4 O10 Mo3 120.2(3) . . ?
Mo5 O11 Mo4 161.6(3) . . ?
Mo6 O12 Mo5 120.5(3) . . ?
Mo1 O13 Mo6 162.2(4) . . ?
Mo1 O14 Mo7X 141.7(3) . . ?
Mo1 O14 Mo9Y 128.2(4) . . ?
Mo7Y O15 Mo2 149.7(3) . . ?
Mo7X O15 Mo2 152.9(3) . . ?
Mo3 O16 Mo8X 141.5(4) . . ?
Mo3 O16 Mo7Y 126.4(4) . . ?
Mo8X O17 Mo4 148.8(3) . . ?
Mo8Y O17 Mo4 153.9(3) . . ?
Mo5 O18 Mo9X 139.9(4) . . ?
Mo5 O18 Mo8Y 130.6(3) . . ?
Mo9X O19 Mo6 149.1(3) . . ?
Mo9Y O19 Mo6 145.9(4) . . ?
O29X Mo7X O15 105.0(3) . . ?
O29X Mo7X O20X 101.9(3) . . ?
O15 Mo7X O20X 105.0(3) . . ?
O29X Mo7X O21X 97.1(3) . . ?
O15 Mo7X O21X 151.3(3) . . ?
O20X Mo7X O21X 87.8(3) . . ?
O29X Mo7X O14 98.9(3) . . ?
O15 Mo7X O14 82.1(2) . . ?
O20X Mo7X O14 155.2(3) . . ?
O21X Mo7X O14 76.4(3) . . ?
O29X Mo7X O4 167.6(3) . . ?
O15 Mo7X O4 87.3(2) . . ?
O20X Mo7X O4 75.7(3) . . ?
O21X Mo7X O4 70.8(2) . . ?
O14 Mo7X O4 81.1(2) . . ?
O30X Mo8X O22X 104.7(4) . . ?
O30X Mo8X O17 106.4(3) . . ?
O22X Mo8X O17 97.8(3) . . ?
O30X Mo8X O20X 95.9(3) . . ?
O22X Mo8X O20X 88.5(3) . . ?
O17 Mo8X O20X 154.4(2) . . ?
O30X Mo8X O16 98.7(3) . . ?
O22X Mo8X O16 153.8(3) . . ?
O17 Mo8X O16 86.7(3) . . ?
O20X Mo8X O16 77.3(3) . . ?
O30X Mo8X O4 166.9(3) . . ?
O22X Mo8X O4 74.6(3) . . ?
O17 Mo8X O4 86.6(2) . . ?
O20X Mo8X O4 71.1(2) . . ?
O16 Mo8X O4 79.9(2) . . ?
O31X Mo9X O19 104.9(4) . . ?
O31X Mo9X O21X 103.0(4) . . ?
O19 Mo9X O21X 98.7(3) . . ?
O31X Mo9X O22X 99.8(4) . . ?
O19 Mo9X O22X 151.7(3) . . ?
O21X Mo9X O22X 88.7(3) . . ?
O31X Mo9X O18 100.0(3) . . ?
O19 Mo9X O18 87.4(3) . . ?
O21X Mo9X O18 153.7(3) . . ?
O22X Mo9X O18 74.9(3) . . ?
O31X Mo9X O4 169.0(3) . . ?
O19 Mo9X O4 86.0(2) . . ?
O21X Mo9X O4 73.5(3) . . ?
O22X Mo9X O4 69.9(3) . . ?
O18 Mo9X O4 81.5(2) . . ?
Mo7X O20X Mo8X 121.2(3) . . ?
Mo9X O21X Mo7X 123.2(3) . . ?
Mo8X O22X Mo9X 124.6(5) . . ?
O29Y Mo7Y O15 100.1(13) . . ?
O29Y Mo7Y O20Y 107.6(14) . . ?
O15 Mo7Y O20Y 95.9(13) . . ?
O29Y Mo7Y O21Y 101.1(15) . . ?
O15 Mo7Y O21Y 155.6(7) . . ?
O20Y Mo7Y O21Y 89.1(17) . . ?
O29Y Mo7Y O4 170.5(13) . . ?
O15 Mo7Y O4 87.5(3) . . ?
O20Y Mo7Y O4 77.1(5) . . ?
O21Y Mo7Y O4 70.4(6) . . ?
O29Y Mo7Y O16 100.4(14) . . ?
O15 Mo7Y O16 98.0(3) . . ?
O20Y Mo7Y O16 145.9(8) . . ?
O21Y Mo7Y O16 66.3(11) . . ?
O4 Mo7Y O16 72.6(2) . . ?
O30Y Mo8Y O21Y 96.9(19) . . ?
O30Y Mo8Y O17 105.5(15) . . ?
O21Y Mo8Y O17 109.9(14) . . ?
O30Y Mo8Y O22Y 94.5(18) . . ?
O21Y Mo8Y O22Y 83.8(19) . . ?
O17 Mo8Y O22Y 153.8(12) . . ?
O30Y Mo8Y O4 164.1(15) . . ?
O21Y Mo8Y O4 80.3(13) . . ?
O17 Mo8Y O4 90.1(3) . . ?
O22Y Mo8Y O4 69.7(10) . . ?
O30Y Mo8Y O18 99.6(16) . . ?
O21Y Mo8Y O18 149.9(14) . . ?
O17 Mo8Y O18 89.7(3) . . ?
O22Y Mo8Y O18 70.0(13) . . ?
O4 Mo8Y O18 77.0(3) . . ?
O31Y Mo9Y O22Y 98.6(18) . . ?
O31Y Mo9Y O19 107.8(15) . . ?
O22Y Mo9Y O19 95.3(15) . . ?
O31Y Mo9Y O20Y 96.9(15) . . ?
O22Y Mo9Y O20Y 84(2) . . ?
O19 Mo9Y O20Y 155.1(5) . . ?
O31Y Mo9Y O14 105.6(14) . . ?
O22Y Mo9Y O14 142.9(15) . . ?
O19 Mo9Y O14 103.3(4) . . ?
O20Y Mo9Y O14 65.4(12) . . ?
O31Y Mo9Y O4 165.9(15) . . ?
O22Y Mo9Y O4 72.1(12) . . ?
O19 Mo9Y O4 84.0(3) . . ?
O20Y Mo9Y O4 72.2(4) . . ?
O14 Mo9Y O4 78.3(3) . . ?
Mo7Y O20Y Mo9Y 121.4(7) . . ?
Mo8Y O21Y Mo7Y 117.4(18) . . ?
Mo9Y O22Y Mo8Y 120.8(18) . . ?
C3A N1A C1A 106.6(9) . . ?
C3A N1A Mo1 126.6(6) . . ?
C1A N1A Mo1 126.6(7) . . ?
C2A N2A C3A 109.1(9) . . ?
C2A N2A C10A 126.1(9) . . ?
C3A N2A C10A 124.8(9) . . ?
C6A N3A C4A 104.9(8) . . ?
C6A N3A Mo3 128.2(6) . . ?
C4A N3A Mo3 126.5(6) . . ?
C6A N4A C5A 107.0(9) . . ?
C6A N4A C11A 127.1(9) . . ?
C5A N4A C11A 125.9(9) . . ?
C9A N5A C7A 107.4(11) . . ?
C9A N5A Mo5 127.5(7) . . ?
C7A N5A Mo5 124.8(10) . . ?
C8A N6A C9A 106.5(12) . . ?
C8A N6A C12A 128.2(11) . . ?
C9A N6A C12A 125.4(13) . . ?
C2A C1A N1A 110.2(10) . . ?
C2A C1A H1A 124.9 . . ?
N1A C1A H1A 124.9 . . ?
C1A C2A N2A 105.8(10) . . ?
C1A C2A H2A 127.1 . . ?
N2A C2A H2A 127.1 . . ?
N1A C3A N2A 108.3(9) . . ?
N1A C3A H3A 125.9 . . ?
N2A C3A H3A 125.9 . . ?
C5A C4A N3A 109.8(9) . . ?
C5A C4A H4A 125.1 . . ?
N3A C4A H4A 125.1 . . ?
C4A C5A N4A 106.9(9) . . ?
C4A C5A H5A 126.6 . . ?
N4A C5A H5A 126.6 . . ?
N3A C6A N4A 111.4(9) . . ?
N3A C6A H6A 124.3 . . ?
N4A C6A H6A 124.3 . . ?
C8A C7A N5A 107.1(14) . . ?
C8A C7A H7A 126.5 . . ?
N5A C7A H7A 126.5 . . ?
N6A C8A C7A 108.1(11) . . ?
N6A C8A H8A 126.0 . . ?
C7A C8A H8A 126.0 . . ?
N5A C9A N6A 110.9(11) . . ?
N5A C9A H9A 124.6 . . ?
N6A C9A H9A 124.6 . . ?
N2A C10A C13A 112.9(8) . . ?
N2A C10A H10A 109.0 . . ?
C13A C10A H10A 109.0 . . ?
N2A C10A H10B 109.0 . . ?
C13A C10A H10B 109.0 . . ?
H10A C10A H10B 107.8 . . ?
N4A C11A C15A 110.2(10) . . ?
N4A C11A H11A 109.6 . . ?
C15A C11A H11A 109.6 . . ?
N4A C11A H11B 109.6 . . ?
C15A C11A H11B 109.6 . . ?
H11A C11A H11B 108.1 . . ?
N6A C12A C17A 112.1(10) . . ?
N6A C12A H12A 109.2 . . ?
C17A C12A H12A 109.2 . . ?
N6A C12A H12B 109.2 . . ?
C17A C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
C18A C13A C14A 120.6(11) . . ?
C18A C13A C10A 121.1(12) . . ?
C14A C13A C10A 118.3(11) . . ?
C15A C14A C13A 120.3(13) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C16A C15A C14A 117.2(14) . . ?
C16A C15A C11A 120.9(13) . . ?
C14A C15A C11A 121.9(14) . . ?
C15A C16A C17A 124.8(12) . . ?
C15A C16A H16A 117.6 . . ?
C17A C16A H16A 117.6 . . ?
C16A C17A C18A 117.3(13) . . ?
C16A C17A C12A 123.2(13) . . ?
C18A C17A C12A 119.3(16) . . ?
C13A C18A C17A 119.5(14) . . ?
C13A C18A H18A 120.2 . . ?
C17A C18A H18A 120.2 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N1B C2B C1B 174.8(19) . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
N1C C2C C1C 178(3) . . ?
C131 N1 C111 111.4(8) . . ?
C131 N1 C121 110.4(9) . . ?
C111 N1 C121 106.4(8) . . ?
C131 N1 C141 107.8(8) . . ?
C111 N1 C141 109.4(10) . . ?
C121 N1 C141 111.5(10) . . ?
C112 C111 N1 114.8(9) . . ?
C112 C111 H11C 108.6 . . ?
N1 C111 H11C 108.6 . . ?
C112 C111 H11D 108.6 . . ?
N1 C111 H11D 108.6 . . ?
H11C C111 H11D 107.5 . . ?
C113 C112 C111 109.0(11) . . ?
C113 C112 H11E 109.9 . . ?
C111 C112 H11E 109.9 . . ?
C113 C112 H11F 109.9 . . ?
C111 C112 H11F 109.9 . . ?
H11E C112 H11F 108.3 . . ?
C112 C113 C114 111.3(12) . . ?
C112 C113 H11G 109.4 . . ?
C114 C113 H11G 109.4 . . ?
C112 C113 H11H 109.4 . . ?
C114 C113 H11H 109.4 . . ?
H11G C113 H11H 108.0 . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C122 C121 N1 116.7(9) . . ?
C122 C121 H12C 108.1 . . ?
N1 C121 H12C 108.1 . . ?
C122 C121 H12D 108.1 . . ?
N1 C121 H12D 108.1 . . ?
H12C C121 H12D 107.3 . . ?
C121 C122 C123 110.8(11) . . ?
C121 C122 H12E 109.5 . . ?
C123 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
C123 C122 H12F 109.5 . . ?
H12E C122 H12F 108.1 . . ?
C124 C123 C122 115.8(15) . . ?
C124 C123 H12G 108.3 . . ?
C122 C123 H12G 108.3 . . ?
C124 C123 H12H 108.3 . . ?
C122 C123 H12H 108.3 . . ?
H12G C123 H12H 107.4 . . ?
C123 C124 H12I 109.5 . . ?
C123 C124 H12J 109.5 . . ?
H12I C124 H12J 109.5 . . ?
C123 C124 H12K 109.5 . . ?
H12I C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C132 C131 N1 115.9(8) . . ?
C132 C131 H13A 108.3 . . ?
N1 C131 H13A 108.3 . . ?
C132 C131 H13B 108.3 . . ?
N1 C131 H13B 108.3 . . ?
H13A C131 H13B 107.4 . . ?
C133 C132 C131 112.8(10) . . ?
C133 C132 H13C 109.0 . . ?
C131 C132 H13C 109.0 . . ?
C133 C132 H13D 109.0 . . ?
C131 C132 H13D 109.0 . . ?
H13C C132 H13D 107.8 . . ?
C134 C133 C132 113.8(11) . . ?
C134 C133 H13E 108.8 . . ?
C132 C133 H13E 108.8 . . ?
C134 C133 H13F 108.8 . . ?
C132 C133 H13F 108.8 . . ?
H13E C133 H13F 107.7 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C142 C141 N1 114.9(12) . . ?
C142 C141 H14B 108.5 . . ?
N1 C141 H14B 108.5 . . ?
C142 C141 H14C 108.5 . . ?
N1 C141 H14C 108.5 . . ?
H14B C141 H14C 107.5 . . ?
C143 C142 C141 113.3(15) . . ?
C143 C142 H14D 108.9 . . ?
C141 C142 H14D 108.9 . . ?
C143 C142 H14E 108.9 . . ?
C141 C142 H14E 108.9 . . ?
H14D C142 H14E 107.7 . . ?
C144 C143 C142 112.3(18) . . ?
C144 C143 H14F 109.1 . . ?
C142 C143 H14F 109.1 . . ?
C144 C143 H14G 109.1 . . ?
C142 C143 H14G 109.1 . . ?
H14F C143 H14G 107.9 . . ?
C143 C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C143 C144 H14J 109.5 . . ?
H14H C144 H14J 109.5 . . ?
H14I C144 H14J 109.5 . . ?
C231 N2 C221 111.5(9) . . ?
C231 N2 C211 107.8(9) . . ?
C221 N2 C211 111.3(10) . . ?
C231 N2 C241 109.7(11) . . ?
C221 N2 C241 107.0(8) . . ?
C211 N2 C241 109.6(10) . . ?
N2 C211 C212 114.2(11) . . ?
N2 C211 H21A 108.7 . . ?
C212 C211 H21A 108.7 . . ?
N2 C211 H21B 108.7 . . ?
C212 C211 H21B 108.7 . . ?
H21A C211 H21B 107.6 . . ?
C211 C212 C213 106.1(12) . . ?
C211 C212 H21C 110.5 . . ?
C213 C212 H21C 110.5 . . ?
C211 C212 H21D 110.5 . . ?
C213 C212 H21D 110.5 . . ?
H21C C212 H21D 108.7 . . ?
C214 C213 C212 108.4(16) . . ?
C214 C213 H21E 110.0 . . ?
C212 C213 H21E 110.0 . . ?
C214 C213 H21F 110.0 . . ?
C212 C213 H21F 110.0 . . ?
H21E C213 H21F 108.4 . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
N2 C221 C222 114.7(9) . . ?
N2 C221 H22A 108.6 . . ?
C222 C221 H22A 108.6 . . ?
N2 C221 H22B 108.6 . . ?
C222 C221 H22B 108.6 . . ?
H22A C221 H22B 107.6 . . ?
C221 C222 C223 109.9(12) . . ?
C221 C222 H22C 109.7 . . ?
C223 C222 H22C 109.7 . . ?
C221 C222 H22D 109.7 . . ?
C223 C222 H22D 109.7 . . ?
H22C C222 H22D 108.2 . . ?
C224 C223 C222 109.6(14) . . ?
C224 C223 H22E 109.8 . . ?
C222 C223 H22E 109.8 . . ?
C224 C223 H22F 109.8 . . ?
C222 C223 H22F 109.8 . . ?
H22E C223 H22F 108.2 . . ?
C223 C224 H22G 109.5 . . ?
C223 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C223 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
N2 C231 C232 117.0(10) . . ?
N2 C231 H23A 108.0 . . ?
C232 C231 H23A 108.0 . . ?
N2 C231 H23B 108.0 . . ?
C232 C231 H23B 108.0 . . ?
H23A C231 H23B 107.3 . . ?
C231 C232 C233 111.0(10) . . ?
C231 C232 H23C 109.4 . . ?
C233 C232 H23C 109.4 . . ?
C231 C232 H23D 109.4 . . ?
C233 C232 H23D 109.4 . . ?
H23C C232 H23D 108.0 . . ?
C234 C233 C232 109.2(11) . . ?
C234 C233 H23E 109.8 . . ?
C232 C233 H23E 109.8 . . ?
C234 C233 H23F 109.8 . . ?
C232 C233 H23F 109.8 . . ?
H23E C233 H23F 108.3 . . ?
C233 C234 H23G 109.5 . . ?
C233 C234 H23H 109.5 . . ?
H23G C234 H23H 109.5 . . ?
C233 C234 H23I 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
C242 C241 N2 116.8(12) . . ?
C242 C241 H24A 108.1 . . ?
N2 C241 H24A 108.1 . . ?
C242 C241 H24B 108.1 . . ?
N2 C241 H24B 108.1 . . ?
H24A C241 H24B 107.3 . . ?
C241 C242 C243 117.2(14) . . ?
C241 C242 H24C 108.0 . . ?
C243 C242 H24C 108.0 . . ?
C241 C242 H24D 108.0 . . ?
C243 C242 H24D 108.0 . . ?
H24C C242 H24D 107.2 . . ?
C242 C243 C244 114.3(17) . . ?
C242 C243 H24E 108.7 . . ?
C244 C243 H24E 108.7 . . ?
C242 C243 H24F 108.7 . . ?
C244 C243 H24F 108.7 . . ?
H24E C243 H24F 107.6 . . ?
C243 C244 H24G 109.5 . . ?
C243 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C243 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C311 N3 C331 106.4(9) . . ?
C311 N3 C321 109.1(9) . . ?
C331 N3 C321 113.1(10) . . ?
C311 N3 C341 111.5(9) . . ?
C331 N3 C341 111.0(9) . . ?
C321 N3 C341 105.8(9) . . ?
N3 C311 C312 116.5(11) . . ?
N3 C311 H31A 108.2 . . ?
C312 C311 H31A 108.2 . . ?
N3 C311 H31B 108.2 . . ?
C312 C311 H31B 108.2 . . ?
H31A C311 H31B 107.3 . . ?
C313 C312 C311 114.8(14) . . ?
C313 C312 H31C 108.6 . . ?
C311 C312 H31C 108.6 . . ?
C313 C312 H31D 108.6 . . ?
C311 C312 H31D 108.6 . . ?
H31C C312 H31D 107.5 . . ?
C312 C313 C314 110.8(16) . . ?
C312 C313 H31E 109.5 . . ?
C314 C313 H31E 109.5 . . ?
C312 C313 H31F 109.5 . . ?
C314 C313 H31F 109.5 . . ?
H31E C313 H31F 108.1 . . ?
C313 C314 H31G 109.5 . . ?
C313 C314 H31H 109.5 . . ?
H31G C314 H31H 109.5 . . ?
C313 C314 H31I 109.5 . . ?
H31G C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
N3 C321 C322 113.8(10) . . ?
N3 C321 H32A 108.8 . . ?
C322 C321 H32A 108.8 . . ?
N3 C321 H32B 108.8 . . ?
C322 C321 H32B 108.8 . . ?
H32A C321 H32B 107.7 . . ?
C323 C322 C321 111.3(12) . . ?
C323 C322 H32C 109.4 . . ?
C321 C322 H32C 109.4 . . ?
C323 C322 H32D 109.4 . . ?
C321 C322 H32D 109.4 . . ?
H32C C322 H32D 108.0 . . ?
C324 C323 C322 110.8(13) . . ?
C324 C323 H32E 109.5 . . ?
C322 C323 H32E 109.5 . . ?
C324 C323 H32F 109.5 . . ?
C322 C323 H32F 109.5 . . ?
H32E C323 H32F 108.1 . . ?
C323 C324 H32G 109.5 . . ?
C323 C324 H32H 109.5 . . ?
H32G C324 H32H 109.5 . . ?
C323 C324 H32I 109.5 . . ?
H32G C324 H32I 109.5 . . ?
H32H C324 H32I 109.5 . . ?
N3 C331 C332 113.4(10) . . ?
N3 C331 H33A 108.9 . . ?
C332 C331 H33A 108.9 . . ?
N3 C331 H33B 108.9 . . ?
C332 C331 H33B 108.9 . . ?
H33A C331 H33B 107.7 . . ?
C333 C332 C331 113.5(14) . . ?
C333 C332 H33C 108.9 . . ?
C331 C332 H33C 108.9 . . ?
C333 C332 H33D 108.9 . . ?
C331 C332 H33D 108.9 . . ?
H33C C332 H33D 107.7 . . ?
C332 C333 C334 114.7(17) . . ?
C332 C333 H33E 108.6 . . ?
C334 C333 H33E 108.6 . . ?
C332 C333 H33F 108.6 . . ?
C334 C333 H33F 108.6 . . ?
H33E C333 H33F 107.6 . . ?
C333 C334 H33G 109.5 . . ?
C333 C334 H33H 109.5 . . ?
H33G C334 H33H 109.5 . . ?
C333 C334 H33I 109.5 . . ?
H33G C334 H33I 109.5 . . ?
H33H C334 H33I 109.5 . . ?
N3 C341 C342 114.1(9) . . ?
N3 C341 H34A 108.7 . . ?
C342 C341 H34A 108.7 . . ?
N3 C341 H34B 108.7 . . ?
C342 C341 H34B 108.7 . . ?
H34A C341 H34B 107.6 . . ?
C341 C342 C343 109.6(11) . . ?
C341 C342 H34C 109.8 . . ?
C343 C342 H34C 109.8 . . ?
C341 C342 H34D 109.8 . . ?
C343 C342 H34D 109.8 . . ?
H34C C342 H34D 108.2 . . ?
C344 C343 C342 116.4(13) . . ?
C344 C343 H34E 108.2 . . ?
C342 C343 H34E 108.2 . . ?
C344 C343 H34F 108.2 . . ?
C342 C343 H34F 108.2 . . ?
H34E C343 H34F 107.4 . . ?
C343 C344 H34G 109.5 . . ?
C343 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C343 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?

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
O3 V1 O1 Mo2 170.2(3) . . . . ?
O2 V1 O1 Mo2 46.4(4) . . . . ?
O4 V1 O1 Mo2 -71.6(4) . . . . ?
O3 V1 O1 Mo1 -63.9(4) . . . . ?
O2 V1 O1 Mo1 172.3(3) . . . . ?
O4 V1 O1 Mo1 54.3(4) . . . . ?
O3 V1 O2 Mo4 47.7(4) . . . . ?
O1 V1 O2 Mo4 171.5(3) . . . . ?
O4 V1 O2 Mo4 -70.5(4) . . . . ?
O3 V1 O2 Mo3 172.7(3) . . . . ?
O1 V1 O2 Mo3 -63.6(4) . . . . ?
O4 V1 O2 Mo3 54.5(4) . . . . ?
O1 V1 O3 Mo6 47.5(4) . . . . ?
O2 V1 O3 Mo6 171.7(3) . . . . ?
O4 V1 O3 Mo6 -70.4(4) . . . . ?
O1 V1 O3 Mo5 172.6(3) . . . . ?
O2 V1 O3 Mo5 -63.2(4) . . . . ?
O4 V1 O3 Mo5 54.7(4) . . . . ?
O3 V1 O4 Mo8Y -72.6(5) . . . . ?
O1 V1 O4 Mo8Y 167.6(4) . . . . ?
O2 V1 O4 Mo8Y 47.2(5) . . . . ?
O3 V1 O4 Mo7X 130.6(3) . . . . ?
O1 V1 O4 Mo7X 10.9(4) . . . . ?
O2 V1 O4 Mo7X -109.5(4) . . . . ?
O3 V1 O4 Mo8X -107.8(3) . . . . ?
O1 V1 O4 Mo8X 132.5(3) . . . . ?
O2 V1 O4 Mo8X 12.1(4) . . . . ?
O3 V1 O4 Mo9X 9.3(4) . . . . ?
O1 V1 O4 Mo9X -110.5(3) . . . . ?
O2 V1 O4 Mo9X 129.1(3) . . . . ?
O3 V1 O4 Mo7Y 165.8(3) . . . . ?
O1 V1 O4 Mo7Y 46.1(4) . . . . ?
O2 V1 O4 Mo7Y -74.3(4) . . . . ?
O3 V1 O4 Mo9Y 54.9(4) . . . . ?
O1 V1 O4 Mo9Y -64.9(4) . . . . ?
O2 V1 O4 Mo9Y 174.7(3) . . . . ?
O25 Mo3 O9 Mo2 141.8(11) . . . . ?
O16 Mo3 O9 Mo2 34.4(11) . . . . ?
O10 Mo3 O9 Mo2 -77.6(13) . . . . ?
N3A Mo3 O9 Mo2 -130.8(11) . . . . ?
O2 Mo3 O9 Mo2 -52.1(11) . . . . ?
O27 Mo5 O11 Mo4 138.4(11) . . . . ?
O18 Mo5 O11 Mo4 31.8(11) . . . . ?
O12 Mo5 O11 Mo4 -81.7(12) . . . . ?
N5A Mo5 O11 Mo4 -134.5(11) . . . . ?
O3 Mo5 O11 Mo4 -55.8(11) . . . . ?
O23 Mo1 O13 Mo6 143.8(13) . . . . ?
O14 Mo1 O13 Mo6 37.3(13) . . . . ?
O8 Mo1 O13 Mo6 -73.4(15) . . . . ?
N1A Mo1 O13 Mo6 -127.3(13) . . . . ?
O1 Mo1 O13 Mo6 -49.1(13) . . . . ?
O23 Mo1 O14 Mo7X 144.0(5) . . . . ?
O13 Mo1 O14 Mo7X -110.0(5) . . . . ?
O8 Mo1 O14 Mo7X 42.6(5) . . . . ?
N1A Mo1 O14 Mo7X -18.1(15) . . . . ?
O1 Mo1 O14 Mo7X -28.9(5) . . . . ?
O23 Mo1 O14 Mo9Y -106.7(5) . . . . ?
O13 Mo1 O14 Mo9Y -0.8(5) . . . . ?
O8 Mo1 O14 Mo9Y 151.8(4) . . . . ?
N1A Mo1 O14 Mo9Y 91.1(12) . . . . ?
O1 Mo1 O14 Mo9Y 80.3(4) . . . . ?
O25 Mo3 O16 Mo8X 142.2(6) . . . . ?
O9 Mo3 O16 Mo8X -111.3(6) . . . . ?
O10 Mo3 O16 Mo8X 42.1(6) . . . . ?
N3A Mo3 O16 Mo8X -10.7(16) . . . . ?
O2 Mo3 O16 Mo8X -29.8(6) . . . . ?
O25 Mo3 O16 Mo7Y -110.1(4) . . . . ?
O9 Mo3 O16 Mo7Y -3.5(5) . . . . ?
O10 Mo3 O16 Mo7Y 149.9(4) . . . . ?
N3A Mo3 O16 Mo7Y 97.1(12) . . . . ?
O2 Mo3 O16 Mo7Y 77.9(4) . . . . ?
O27 Mo5 O18 Mo9X 140.8(6) . . . . ?
O11 Mo5 O18 Mo9X -113.1(6) . . . . ?
O12 Mo5 O18 Mo9X 40.3(6) . . . . ?
N5A Mo5 O18 Mo9X -17.9(18) . . . . ?
O3 Mo5 O18 Mo9X -31.5(6) . . . . ?
O27 Mo5 O18 Mo8Y -117.9(5) . . . . ?
O11 Mo5 O18 Mo8Y -11.9(5) . . . . ?
O12 Mo5 O18 Mo8Y 141.5(4) . . . . ?
N5A Mo5 O18 Mo8Y 83.3(14) . . . . ?
O3 Mo5 O18 Mo8Y 69.7(4) . . . . ?
Mo2 O15 Mo7X O29X 128.1(7) . . . . ?
Mo2 O15 Mo7X O20X -124.8(6) . . . . ?
Mo2 O15 Mo7X O21X -11.0(10) . . . . ?
Mo2 O15 Mo7X O14 30.9(6) . . . . ?
Mo2 O15 Mo7X O4 -50.5(6) . . . . ?
Mo4 O17 Mo8X O30X 113.1(6) . . . . ?
Mo4 O17 Mo8X O22X -139.1(6) . . . . ?
Mo4 O17 Mo8X O20X -36.1(10) . . . . ?
Mo4 O17 Mo8X O16 15.0(6) . . . . ?
Mo4 O17 Mo8X O4 -65.1(6) . . . . ?
Mo6 O19 Mo9X O31X 116.6(7) . . . . ?
Mo6 O19 Mo9X O21X -137.3(6) . . . . ?
Mo6 O19 Mo9X O22X -33.6(10) . . . . ?
Mo6 O19 Mo9X O18 16.9(6) . . . . ?
Mo6 O19 Mo9X O4 -64.7(6) . . . . ?
O29X Mo7X O20X Mo8X -167.3(4) . . . . ?
O15 Mo7X O20X Mo8X 83.5(5) . . . . ?
O21X Mo7X O20X Mo8X -70.4(4) . . . . ?
O14 Mo7X O20X Mo8X -20.6(10) . . . . ?
O4 Mo7X O20X Mo8X 0.3(4) . . . . ?
O31X Mo9X O21X Mo7X -166.9(5) . . . . ?
O19 Mo9X O21X Mo7X 85.5(5) . . . . ?
O22X Mo9X O21X Mo7X -67.0(6) . . . . ?
O18 Mo9X O21X Mo7X -16.3(11) . . . . ?
O4 Mo9X O21X Mo7X 2.3(4) . . . . ?
O30X Mo8X O22X Mo9X -164.9(5) . . . . ?
O17 Mo8X O22X Mo9X 85.9(5) . . . . ?
O20X Mo8X O22X Mo9X -69.2(5) . . . . ?
O16 Mo8X O22X Mo9X -12.6(10) . . . . ?
O4 Mo8X O22X Mo9X 1.6(4) . . . . ?
Mo2 O15 Mo7Y O29Y -113.7(15) . . . . ?
Mo2 O15 Mo7Y O20Y 137.2(7) . . . . ?
Mo2 O15 Mo7Y O21Y 36(3) . . . . ?
Mo2 O15 Mo7Y O4 60.5(8) . . . . ?
Mo2 O15 Mo7Y O16 -11.5(8) . . . . ?
Mo4 O17 Mo8Y O30Y -137.0(17) . . . . ?
Mo4 O17 Mo8Y O21Y 119.5(15) . . . . ?
Mo4 O17 Mo8Y O22Y 1(3) . . . . ?
Mo4 O17 Mo8Y O4 39.8(9) . . . . ?
Mo4 O17 Mo8Y O18 -37.2(9) . . . . ?
Mo6 O19 Mo9Y O31Y -115.4(15) . . . . ?
Mo6 O19 Mo9Y O22Y 143.8(14) . . . . ?
Mo6 O19 Mo9Y O20Y 56(3) . . . . ?
Mo6 O19 Mo9Y O14 -3.9(8) . . . . ?
Mo6 O19 Mo9Y O4 72.6(6) . . . . ?
O29Y Mo7Y O20Y Mo9Y 174(2) . . . . ?
O15 Mo7Y O20Y Mo9Y -83(2) . . . . ?
O21Y Mo7Y O20Y Mo9Y 73(2) . . . . ?
O4 Mo7Y O20Y Mo9Y 2.6(18) . . . . ?
O16 Mo7Y O20Y Mo9Y 30(4) . . . . ?
O30Y Mo8Y O21Y Mo7Y 167(2) . . . . ?
O17 Mo8Y O21Y Mo7Y -84(2) . . . . ?
O22Y Mo8Y O21Y Mo7Y 73(2) . . . . ?
O4 Mo8Y O21Y Mo7Y 2.8(18) . . . . ?
O18 Mo8Y O21Y Mo7Y 44(4) . . . . ?
O31Y Mo9Y O22Y Mo8Y 170(3) . . . . ?
O19 Mo9Y O22Y Mo8Y -81(2) . . . . ?
O20Y Mo9Y O22Y Mo8Y 74(2) . . . . ?
O14 Mo9Y O22Y Mo8Y 39(4) . . . . ?
O4 Mo9Y O22Y Mo8Y 0.5(19) . . . . ?
C3A N1A C1A C2A 0.8(14) . . . . ?
Mo1 N1A C1A C2A -174.2(8) . . . . ?
N1A C1A C2A N2A 0.4(15) . . . . ?
C3A N2A C2A C1A -1.5(14) . . . . ?
C10A N2A C2A C1A -178.7(11) . . . . ?
C1A N1A C3A N2A -1.7(11) . . . . ?
Mo1 N1A C3A N2A 173.3(6) . . . . ?
C2A N2A C3A N1A 2.0(12) . . . . ?
C10A N2A C3A N1A 179.3(9) . . . . ?
C6A N3A C4A C5A 1.8(12) . . . . ?
Mo3 N3A C4A C5A -171.2(7) . . . . ?
N3A C4A C5A N4A -2.0(13) . . . . ?
C6A N4A C5A C4A 1.5(14) . . . . ?
C11A N4A C5A C4A -178.7(13) . . . . ?
C4A N3A C6A N4A -0.8(12) . . . . ?
Mo3 N3A C6A N4A 172.1(7) . . . . ?
C5A N4A C6A N3A -0.4(14) . . . . ?
C11A N4A C6A N3A 179.9(12) . . . . ?
C9A N5A C7A C8A 2.7(13) . . . . ?
Mo5 N5A C7A C8A -171.8(8) . . . . ?
C9A N6A C8A C7A 0.1(14) . . . . ?
C12A N6A C8A C7A 179.7(11) . . . . ?
N5A C7A C8A N6A -1.6(15) . . . . ?
C7A N5A C9A N6A -2.7(12) . . . . ?
Mo5 N5A C9A N6A 171.5(6) . . . . ?
C8A N6A C9A N5A 1.7(12) . . . . ?
C12A N6A C9A N5A -177.9(10) . . . . ?
C2A N2A C10A C13A -133.2(12) . . . . ?
C3A N2A C10A C13A 50.1(15) . . . . ?
C6A N4A C11A C15A 53.3(19) . . . . ?
C5A N4A C11A C15A -126.4(13) . . . . ?
C8A N6A C12A C17A -119.9(14) . . . . ?
C9A N6A C12A C17A 59.7(16) . . . . ?
N2A C10A C13A C18A -107.0(11) . . . . ?
N2A C10A C13A C14A 72.3(13) . . . . ?
C18A C13A C14A C15A 1.3(15) . . . . ?
C10A C13A C14A C15A -178.0(9) . . . . ?
C13A C14A C15A C16A -2.2(15) . . . . ?
C13A C14A C15A C11A 178.1(9) . . . . ?
N4A C11A C15A C16A 70.8(15) . . . . ?
N4A C11A C15A C14A -109.6(13) . . . . ?
C14A C15A C16A C17A -0.8(17) . . . . ?
C11A C15A C16A C17A 178.9(11) . . . . ?
C15A C16A C17A C18A 4.6(18) . . . . ?
C15A C16A C17A C12A 179.0(10) . . . . ?
N6A C12A C17A C16A -110.0(15) . . . . ?
N6A C12A C17A C18A 64.3(14) . . . . ?
C14A C13A C18A C17A 2.6(15) . . . . ?
C10A C13A C18A C17A -178.1(9) . . . . ?
C16A C17A C18A C13A -5.3(16) . . . . ?
C12A C17A C18A C13A -180.0(9) . . . . ?
C131 N1 C111 C112 -55.3(12) . . . . ?
C121 N1 C111 C112 -175.7(10) . . . . ?
C141 N1 C111 C112 63.7(12) . . . . ?
N1 C111 C112 C113 -169.9(10) . . . . ?
C111 C112 C113 C114 -178.8(11) . . . . ?
C131 N1 C121 C122 61.7(14) . . . . ?
C111 N1 C121 C122 -177.3(11) . . . . ?
C141 N1 C121 C122 -58.1(15) . . . . ?
N1 C121 C122 C123 -169.4(13) . . . . ?
C121 C122 C123 C124 -170.9(16) . . . . ?
C111 N1 C131 C132 -55.5(12) . . . . ?
C121 N1 C131 C132 62.5(12) . . . . ?
C141 N1 C131 C132 -175.4(11) . . . . ?
N1 C131 C132 C133 179.5(11) . . . . ?
C131 C132 C133 C134 -172.8(13) . . . . ?
C131 N1 C141 C142 173.6(13) . . . . ?
C111 N1 C141 C142 52.4(17) . . . . ?
C121 N1 C141 C142 -65.0(17) . . . . ?
N1 C141 C142 C143 -164.6(15) . . . . ?
C141 C142 C143 C144 -177.4(17) . . . . ?
C231 N2 C211 C212 176.7(11) . . . . ?
C221 N2 C211 C212 54.1(14) . . . . ?
C241 N2 C211 C212 -64.0(14) . . . . ?
N2 C211 C212 C213 168.7(13) . . . . ?
C211 C212 C213 C214 178.1(15) . . . . ?
C231 N2 C221 C222 -59.2(15) . . . . ?
C211 N2 C221 C222 61.1(14) . . . . ?
C241 N2 C221 C222 -179.2(12) . . . . ?
N2 C221 C222 C223 162.3(12) . . . . ?
C221 C222 C223 C224 -173.2(14) . . . . ?
C221 N2 C231 C232 -47.1(15) . . . . ?
C211 N2 C231 C232 -169.5(11) . . . . ?
C241 N2 C231 C232 71.2(13) . . . . ?
N2 C231 C232 C233 -169.0(10) . . . . ?
C231 C232 C233 C234 -168.3(12) . . . . ?
C231 N2 C241 C242 68.0(17) . . . . ?
C221 N2 C241 C242 -171.0(14) . . . . ?
C211 N2 C241 C242 -50.2(18) . . . . ?
N2 C241 C242 C243 -166.9(15) . . . . ?
C241 C242 C243 C244 -160.3(16) . . . . ?
C331 N3 C311 C312 -175.1(12) . . . . ?
C321 N3 C311 C312 62.5(13) . . . . ?
C341 N3 C311 C312 -54.0(14) . . . . ?
N3 C311 C312 C313 167.1(11) . . . . ?
C311 C312 C313 C314 -170.1(13) . . . . ?
C311 N3 C321 C322 58.8(13) . . . . ?
C331 N3 C321 C322 -59.5(13) . . . . ?
C341 N3 C321 C322 178.8(11) . . . . ?
N3 C321 C322 C323 171.5(12) . . . . ?
C321 C322 C323 C324 -179.3(13) . . . . ?
C311 N3 C331 C332 -170.7(12) . . . . ?
C321 N3 C331 C332 -50.8(14) . . . . ?
C341 N3 C331 C332 67.9(15) . . . . ?
N3 C331 C332 C333 -162.0(13) . . . . ?
C331 C332 C333 C334 83(2) . . . . ?
C311 N3 C341 C342 -53.4(13) . . . . ?
C331 N3 C341 C342 65.1(14) . . . . ?
C321 N3 C341 C342 -171.9(10) . . . . ?
N3 C341 C342 C343 -172.7(10) . . . . ?
C341 C342 C343 C344 68.2(16) . . . . ?

_refine_diff_density_max         2.976
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.212




####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2408027'
loop_
_audit_author_name
_audit_author_address
'Kosuke Suzuki'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-12-05 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H120 Mo9 N9 O31 P'
_chemical_formula_weight         2430.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   27.5846(2)
_cell_length_b                   27.5846(2)
_cell_length_c                   27.5846(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20989.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    25833
_cell_measurement_theta_min      1.6950
_cell_measurement_theta_max      33.1500

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             9760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.122
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.787
_oxdiff_exptl_absorpt_empirical_full_max 1.391
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            82455
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.215
_diffrn_reflns_theta_max         33.132
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13337
_reflns_number_gt                9353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0818P)²+20.0653P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13337
_refine_ls_number_parameters     349
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1355
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.27553(2) 0.61840(2) 0.29480(2) 0.03004(8) Uani 1 1 d . . . . .
Mo2 Mo 0.37871(2) 0.68310(2) 0.29819(2) 0.03165(8) Uani 1 1 d . . . . .
Mo3 Mo 0.18654(2) 0.71593(2) 0.28607(2) 0.02500(7) Uani 1 1 d . . . . .
P1 P 0.28976(3) 0.71024(3) 0.21024(3) 0.0231(2) Uani 1 3 d S T P . .
O1 O 0.31513(8) 0.67269(8) 0.24233(8) 0.0278(4) Uani 1 1 d . . . . .
O2 O 0.25725(7) 0.74275(7) 0.24275(7) 0.0221(6) Uani 1 3 d S T P . .
O3 O 0.41109(10) 0.64228(10) 0.26502(11) 0.0457(6) Uani 1 1 d . . . . .
O4 O 0.33278(9) 0.63828(8) 0.32672(9) 0.0328(5) Uani 1 1 d . . . . .
O5 O 0.24209(9) 0.60340(8) 0.23839(9) 0.0322(5) Uani 1 1 d . . . . .
O6 O 0.23540(8) 0.66542(8) 0.31351(8) 0.0280(4) Uani 1 1 d . . . . .
O7 O 0.17975(8) 0.67445(8) 0.23744(8) 0.0273(4) Uani 1 1 d . . . . .
O8 O 0.16793(8) 0.77236(8) 0.25689(8) 0.0278(4) Uani 1 1 d . . . . .
O9 O 0.41388(9) 0.69276(10) 0.34796(10) 0.0394(6) Uani 1 1 d . . . . .
O10 O 0.26094(10) 0.57123(9) 0.33150(10) 0.0417(6) Uani 1 1 d . . . . .
O11 O 0.13967(9) 0.70342(10) 0.32339(9) 0.0360(5) Uani 1 1 d . . . . .
N1A N 0.33193(14) 0.56819(14) 0.25670(16) 0.0539(9) Uani 1 1 d . U . . .
N2A N 0.4764(4) 0.4659(5) 0.1760(4) 0.216(4) Uani 1 1 d . U . . .
C1A C 0.3636(2) 0.5432(2) 0.2827(3) 0.0784(16) Uani 1 1 d . U . . .
H1A H 0.361196 0.545269 0.316945 0.094 Uiso 1 1 calc R U . . .
C2A C 0.3995(3) 0.5148(3) 0.2640(3) 0.105(2) Uani 1 1 d . U . . .
H2A H 0.419660 0.495654 0.284356 0.126 Uiso 1 1 calc R U . . .
C3A C 0.4051(4) 0.5151(4) 0.2161(4) 0.136(3) Uani 1 1 d . U . . .
C4A C 0.3747(3) 0.5441(4) 0.1864(3) 0.132(3) Uani 1 1 d . U . . .
H4A H 0.379572 0.546094 0.152335 0.158 Uiso 1 1 calc R U . . .
C5A C 0.3378(3) 0.5693(3) 0.2088(3) 0.097(2) Uani 1 1 d . U . . .
H5A H 0.315980 0.587863 0.189680 0.117 Uiso 1 1 calc R U . . .
C6A C 0.4415(5) 0.4843(5) 0.1952(5) 0.180(3) Uani 1 1 d . U . . .
N1 N 0.53150(11) 0.76464(14) 0.32756(13) 0.0443(8) Uani 1 1 d . . . . .
C111 C 0.56444(14) 0.79825(19) 0.29915(18) 0.0527(11) Uani 1 1 d . . . . .
H11A H 0.565215 0.830065 0.315740 0.063 Uiso 1 1 calc R U . . .
H11B H 0.597727 0.784861 0.299962 0.063 Uiso 1 1 calc R U . . .
C112 C 0.55029(15) 0.8064(2) 0.24670(18) 0.0580(13) Uani 1 1 d . . . . .
H11C H 0.559156 0.777400 0.227473 0.070 Uiso 1 1 calc R U . . .
H11D H 0.514699 0.810530 0.244603 0.070 Uiso 1 1 calc R U . . .
C113 C 0.57486(17) 0.8504(2) 0.2253(2) 0.0724(16) Uani 1 1 d . U . . .
H11E H 0.563874 0.879749 0.242824 0.087 Uiso 1 1 calc R U . . .
H11F H 0.610338 0.847519 0.229841 0.087 Uiso 1 1 calc R U . . .
C114 C 0.5642(3) 0.8563(3) 0.1725(3) 0.097(2) Uani 1 1 d . U . . .
H11G H 0.580805 0.885223 0.160187 0.145 Uiso 1 1 calc R U . . .
H11H H 0.575620 0.827689 0.154823 0.145 Uiso 1 1 calc R U . . .
H11I H 0.529159 0.859917 0.167805 0.145 Uiso 1 1 calc R U . . .
C121 C 0.55630(15) 0.75401(18) 0.37555(16) 0.0508(11) Uani 1 1 d . . . . .
H12A H 0.587876 0.738309 0.368882 0.061 Uiso 1 1 calc R U . . .
H12B H 0.562966 0.785131 0.392131 0.061 Uiso 1 1 calc R U . . .
C122 C 0.52757(17) 0.72180(19) 0.40963(17) 0.0548(11) Uani 1 1 d . . . . .
H12C H 0.497413 0.738747 0.419195 0.066 Uiso 1 1 calc R U . . .
H12D H 0.518297 0.691732 0.392368 0.066 Uiso 1 1 calc R U . . .
C123 C 0.55547(19) 0.7088(2) 0.4541(2) 0.0684(15) Uani 1 1 d . . . . .
H12E H 0.564278 0.738929 0.471533 0.082 Uiso 1 1 calc R U . . .
H12F H 0.585912 0.692470 0.444396 0.082 Uiso 1 1 calc R U . . .
C124 C 0.5279(2) 0.6764(3) 0.4877(2) 0.089(2) Uani 1 1 d . . . . .
H12G H 0.547832 0.669042 0.516110 0.134 Uiso 1 1 calc R U . . .
H12H H 0.498028 0.692643 0.497989 0.134 Uiso 1 1 calc R U . . .
H12I H 0.519672 0.646163 0.470841 0.134 Uiso 1 1 calc R U . . .
C131 C 0.48208(13) 0.78805(16) 0.33558(17) 0.0448(9) Uani 1 1 d . . . . .
H13A H 0.467771 0.794963 0.303402 0.054 Uiso 1 1 calc R U . . .
H13B H 0.460911 0.763936 0.351659 0.054 Uiso 1 1 calc R U . . .
C132 C 0.48047(18) 0.83440(18) 0.3652(2) 0.0615(12) Uani 1 1 d . . . . .
H13C H 0.500734 0.859551 0.349508 0.074 Uiso 1 1 calc R U . . .
H13D H 0.493463 0.828327 0.398052 0.074 Uiso 1 1 calc R U . . .
C133 C 0.4278(2) 0.8520(2) 0.3686(2) 0.0646(13) Uani 1 1 d . . . . .
H13E H 0.415495 0.858581 0.335524 0.077 Uiso 1 1 calc R U . . .
H13F H 0.407665 0.825931 0.382822 0.077 Uiso 1 1 calc R U . . .
C134 C 0.4226(3) 0.8979(3) 0.3994(3) 0.105(3) Uani 1 1 d . . . . .
H13G H 0.388410 0.907571 0.400425 0.158 Uiso 1 1 calc R U . . .
H13H H 0.434050 0.891358 0.432362 0.158 Uiso 1 1 calc R U . . .
H13I H 0.441881 0.924015 0.385054 0.158 Uiso 1 1 calc R U . . .
C141 C 0.52155(14) 0.71864(17) 0.29976(17) 0.0495(10) Uani 1 1 d D U . . .
H14A H 0.504846 0.727171 0.269161 0.059 Uiso 1 1 calc R U . . .
H14B H 0.499139 0.698276 0.319013 0.059 Uiso 1 1 calc R U . . .
C142 C 0.56683(17) 0.6885(2) 0.2875(2) 0.0675(13) Uani 1 1 d D U . . .
H14C H 0.589293 0.708312 0.267707 0.081 Uiso 1 1 calc R U . . .
H14D H 0.583741 0.679541 0.317823 0.081 Uiso 1 1 calc R U . . .
C143 C 0.5538(3) 0.6428(2) 0.2598(3) 0.0977(19) Uani 1 1 d D U . . .
H14E H 0.584061 0.624358 0.253965 0.117 Uiso 1 1 calc R U . . .
H14F H 0.532942 0.622613 0.280875 0.117 Uiso 1 1 calc R U . . .
C144 C 0.5286(3) 0.6491(4) 0.2123(3) 0.150(3) Uani 1 1 d D U . . .
H14G H 0.522205 0.617169 0.198060 0.224 Uiso 1 1 calc R U . . .
H14H H 0.497924 0.666175 0.217413 0.224 Uiso 1 1 calc R U . . .
H14I H 0.549237 0.667927 0.190402 0.224 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O10 1.697(3) . ?
Mo1 O6 1.782(2) . ?
Mo1 O5 1.855(2) . ?
Mo1 O4 1.890(2) . ?
Mo1 N1A 2.333(4) . ?
Mo1 O1 2.352(2) . ?
Mo2 O9 1.702(3) . ?
Mo2 O3 1.704(3) . ?
Mo2 O4 1.937(2) . ?
Mo2 O5 1.950(2) 10_655 ?
Mo2 O7 2.183(2) 10_655 ?
Mo2 O1 2.352(2) . ?
Mo3 O11 1.688(2) . ?
Mo3 O7 1.773(2) . ?
Mo3 O8 1.826(2) . ?
Mo3 O8 2.042(2) 10_655 ?
Mo3 O6 2.081(2) . ?
Mo3 O2 2.404(2) . ?
P1 O1 1.532(2) . ?
P1 O1 1.532(2) 7_564 ?
P1 O1 1.532(2) 10_655 ?
P1 O2 1.553(4) . ?
N1A C1A 1.324(6) . ?
N1A C5A 1.330(8) . ?
N2A C6A 1.208(14) . ?
C1A C2A 1.363(8) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.330(11) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.420(12) . ?
C3A C6A 1.438(14) . ?
C4A C5A 1.380(9) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
N1 C141 1.508(6) . ?
N1 C111 1.516(5) . ?
N1 C121 1.519(5) . ?
N1 C131 1.524(5) . ?
C111 C112 1.515(6) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 C113 1.512(7) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C113 C114 1.494(9) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C121 C122 1.517(6) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.491(6) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 C124 1.497(7) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C131 C132 1.517(7) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.534(7) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.531(9) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C141 C142 1.539(5) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C142 C143 1.516(7) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C143 C144 1.492(7) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?

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
O10 Mo1 O6 103.77(13) . . ?
O10 Mo1 O5 102.21(11) . . ?
O6 Mo1 O5 95.54(10) . . ?
O10 Mo1 O4 98.20(11) . . ?
O6 Mo1 O4 99.95(10) . . ?
O5 Mo1 O4 150.58(11) . . ?
O10 Mo1 N1A 88.38(15) . . ?
O6 Mo1 N1A 167.69(13) . . ?
O5 Mo1 N1A 79.71(12) . . ?
O4 Mo1 N1A 79.92(12) . . ?
O10 Mo1 O1 164.91(12) . . ?
O6 Mo1 O1 90.19(9) . . ?
O5 Mo1 O1 81.78(9) . . ?
O4 Mo1 O1 73.36(9) . . ?
N1A Mo1 O1 77.94(12) . . ?
O9 Mo2 O3 103.76(14) . . ?
O9 Mo2 O4 98.32(11) . . ?
O3 Mo2 O4 98.00(13) . . ?
O9 Mo2 O5 101.12(11) . 10_655 ?
O3 Mo2 O5 94.49(13) . 10_655 ?
O4 Mo2 O5 153.63(9) . 10_655 ?
O9 Mo2 O7 92.89(11) . 10_655 ?
O3 Mo2 O7 162.84(11) . 10_655 ?
O4 Mo2 O7 83.43(9) . 10_655 ?
O5 Mo2 O7 77.99(9) 10_655 10_655 ?
O9 Mo2 O1 166.53(11) . . ?
O3 Mo2 O1 87.61(11) . . ?
O4 Mo2 O1 72.58(9) . . ?
O5 Mo2 O1 84.90(9) 10_655 . ?
O7 Mo2 O1 76.45(8) 10_655 . ?
O11 Mo3 O7 104.38(11) . . ?
O11 Mo3 O8 103.16(11) . . ?
O7 Mo3 O8 100.77(10) . . ?
O11 Mo3 O8 99.17(11) . 10_655 ?
O7 Mo3 O8 152.33(9) . 10_655 ?
O8 Mo3 O8 87.62(13) . 10_655 ?
O11 Mo3 O6 97.89(11) . . ?
O7 Mo3 O6 84.93(9) . . ?
O8 Mo3 O6 155.95(9) . . ?
O8 Mo3 O6 77.58(9) 10_655 . ?
O11 Mo3 O2 170.86(10) . . ?
O7 Mo3 O2 84.73(9) . . ?
O8 Mo3 O2 75.33(8) . . ?
O8 Mo3 O2 71.84(8) 10_655 . ?
O6 Mo3 O2 82.03(7) . . ?
O1 P1 O1 110.24(9) . 7_564 ?
O1 P1 O1 110.24(9) . 10_655 ?
O1 P1 O1 110.24(9) 7_564 10_655 ?
O1 P1 O2 108.69(10) . . ?
O1 P1 O2 108.69(10) 7_564 . ?
O1 P1 O2 108.69(10) 10_655 . ?
P1 O1 Mo1 125.03(13) . . ?
P1 O1 Mo2 129.55(13) . . ?
Mo1 O1 Mo2 91.20(8) . . ?
P1 O2 Mo3 125.30(7) . . ?
P1 O2 Mo3 125.30(7) . 10_655 ?
Mo3 O2 Mo3 89.95(9) . 10_655 ?
P1 O2 Mo3 125.30(7) . 7_564 ?
Mo3 O2 Mo3 89.95(9) . 7_564 ?
Mo3 O2 Mo3 89.95(9) 10_655 7_564 ?
Mo1 O4 Mo2 122.85(12) . . ?
Mo1 O5 Mo2 151.94(13) . 7_564 ?
Mo1 O6 Mo3 141.66(12) . . ?
Mo3 O7 Mo2 157.41(13) . 7_564 ?
Mo3 O8 Mo3 122.84(11) . 7_564 ?
C1A N1A C5A 118.0(5) . . ?
C1A N1A Mo1 120.4(4) . . ?
C5A N1A Mo1 120.9(3) . . ?
N1A C1A C2A 125.1(7) . . ?
N1A C1A H1A 117.4 . . ?
C2A C1A H1A 117.4 . . ?
C3A C2A C1A 117.0(7) . . ?
C3A C2A H2A 121.5 . . ?
C1A C2A H2A 121.5 . . ?
C2A C3A C4A 120.6(7) . . ?
C2A C3A C6A 118.4(9) . . ?
C4A C3A C6A 120.9(10) . . ?
C5A C4A C3A 117.4(8) . . ?
C5A C4A H4A 121.3 . . ?
C3A C4A H4A 121.3 . . ?
N1A C5A C4A 121.6(7) . . ?
N1A C5A H5A 119.2 . . ?
C4A C5A H5A 119.2 . . ?
N2A C6A C3A 168.5(17) . . ?
C141 N1 C111 111.1(4) . . ?
C141 N1 C121 111.3(3) . . ?
C111 N1 C121 107.4(3) . . ?
C141 N1 C131 105.5(3) . . ?
C111 N1 C131 110.6(3) . . ?
C121 N1 C131 111.0(3) . . ?
C112 C111 N1 115.4(4) . . ?
C112 C111 H11A 108.4 . . ?
N1 C111 H11A 108.4 . . ?
C112 C111 H11B 108.4 . . ?
N1 C111 H11B 108.4 . . ?
H11A C111 H11B 107.5 . . ?
C113 C112 C111 112.1(4) . . ?
C113 C112 H11C 109.2 . . ?
C111 C112 H11C 109.2 . . ?
C113 C112 H11D 109.2 . . ?
C111 C112 H11D 109.2 . . ?
H11C C112 H11D 107.9 . . ?
C114 C113 C112 112.3(6) . . ?
C114 C113 H11E 109.1 . . ?
C112 C113 H11E 109.1 . . ?
C114 C113 H11F 109.1 . . ?
C112 C113 H11F 109.1 . . ?
H11E C113 H11F 107.9 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C122 C121 N1 114.7(3) . . ?
C122 C121 H12A 108.6 . . ?
N1 C121 H12A 108.6 . . ?
C122 C121 H12B 108.6 . . ?
N1 C121 H12B 108.6 . . ?
H12A C121 H12B 107.6 . . ?
C123 C122 C121 112.4(4) . . ?
C123 C122 H12C 109.1 . . ?
C121 C122 H12C 109.1 . . ?
C123 C122 H12D 109.1 . . ?
C121 C122 H12D 109.1 . . ?
H12C C122 H12D 107.9 . . ?
C122 C123 C124 112.9(5) . . ?
C122 C123 H12E 109.0 . . ?
C124 C123 H12E 109.0 . . ?
C122 C123 H12F 109.0 . . ?
C124 C123 H12F 109.0 . . ?
H12E C123 H12F 107.8 . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C132 C131 N1 117.5(3) . . ?
C132 C131 H13A 107.9 . . ?
N1 C131 H13A 107.9 . . ?
C132 C131 H13B 107.9 . . ?
N1 C131 H13B 107.9 . . ?
H13A C131 H13B 107.2 . . ?
C131 C132 C133 109.1(4) . . ?
C131 C132 H13C 109.9 . . ?
C133 C132 H13C 109.9 . . ?
C131 C132 H13D 109.9 . . ?
C133 C132 H13D 109.9 . . ?
H13C C132 H13D 108.3 . . ?
C134 C133 C132 112.7(5) . . ?
C134 C133 H13E 109.1 . . ?
C132 C133 H13E 109.1 . . ?
C134 C133 H13F 109.1 . . ?
C132 C133 H13F 109.1 . . ?
H13E C133 H13F 107.8 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
N1 C141 C142 114.8(4) . . ?
N1 C141 H14A 108.6 . . ?
C142 C141 H14A 108.6 . . ?
N1 C141 H14B 108.6 . . ?
C142 C141 H14B 108.6 . . ?
H14A C141 H14B 107.5 . . ?
C143 C142 C141 111.6(4) . . ?
C143 C142 H14C 109.3 . . ?
C141 C142 H14C 109.3 . . ?
C143 C142 H14D 109.3 . . ?
C141 C142 H14D 109.3 . . ?
H14C C142 H14D 108.0 . . ?
C144 C143 C142 117.1(6) . . ?
C144 C143 H14E 108.0 . . ?
C142 C143 H14E 108.0 . . ?
C144 C143 H14F 108.0 . . ?
C142 C143 H14F 108.0 . . ?
H14E C143 H14F 107.3 . . ?
C143 C144 H14G 109.5 . . ?
C143 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?

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
O1 P1 O1 Mo1 -63.6(2) 7_564 . . . ?
O1 P1 O1 Mo1 174.49(10) 10_655 . . . ?
O2 P1 O1 Mo1 55.46(14) . . . . ?
O1 P1 O1 Mo2 168.68(8) 7_564 . . . ?
O1 P1 O1 Mo2 46.7(3) 10_655 . . . ?
O2 P1 O1 Mo2 -72.29(16) . . . . ?
O1 P1 O2 Mo3 -66.38(9) . . . . ?
O1 P1 O2 Mo3 53.62(9) 7_564 . . . ?
O1 P1 O2 Mo3 173.62(9) 10_655 . . . ?
O1 P1 O2 Mo3 53.62(9) . . . 10_655 ?
O1 P1 O2 Mo3 173.62(9) 7_564 . . 10_655 ?
O1 P1 O2 Mo3 -66.38(9) 10_655 . . 10_655 ?
O1 P1 O2 Mo3 173.62(9) . . . 7_564 ?
O1 P1 O2 Mo3 -66.38(9) 7_564 . . 7_564 ?
O1 P1 O2 Mo3 53.62(9) 10_655 . . 7_564 ?
O10 Mo1 O4 Mo2 166.75(16) . . . . ?
O6 Mo1 O4 Mo2 -87.62(16) . . . . ?
O5 Mo1 O4 Mo2 33.1(3) . . . . ?
N1A Mo1 O4 Mo2 79.88(18) . . . . ?
O1 Mo1 O4 Mo2 -0.43(13) . . . . ?
O10 Mo1 O5 Mo2 137.5(3) . . . 7_564 ?
O6 Mo1 O5 Mo2 32.1(3) . . . 7_564 ?
O4 Mo1 O5 Mo2 -89.6(4) . . . 7_564 ?
N1A Mo1 O5 Mo2 -136.4(3) . . . 7_564 ?
O1 Mo1 O5 Mo2 -57.3(3) . . . 7_564 ?
O10 Mo1 O6 Mo3 -130.4(2) . . . . ?
O5 Mo1 O6 Mo3 -26.3(2) . . . . ?
O4 Mo1 O6 Mo3 128.57(19) . . . . ?
N1A Mo1 O6 Mo3 40.3(7) . . . . ?
O1 Mo1 O6 Mo3 55.43(19) . . . . ?
O11 Mo3 O7 Mo2 -135.5(3) . . . 7_564 ?
O8 Mo3 O7 Mo2 117.8(3) . . . 7_564 ?
O8 Mo3 O7 Mo2 12.0(5) 10_655 . . 7_564 ?
O6 Mo3 O7 Mo2 -38.6(3) . . . 7_564 ?
O2 Mo3 O7 Mo2 43.8(3) . . . 7_564 ?
O11 Mo3 O8 Mo3 168.97(14) . . . 7_564 ?
O7 Mo3 O8 Mo3 -83.32(15) . . . 7_564 ?
O8 Mo3 O8 Mo3 70.11(15) 10_655 . . 7_564 ?
O6 Mo3 O8 Mo3 18.5(3) . . . 7_564 ?
O2 Mo3 O8 Mo3 -1.74(12) . . . 7_564 ?
C5A N1A C1A C2A -6.2(11) . . . . ?
Mo1 N1A C1A C2A -176.6(6) . . . . ?
N1A C1A C2A C3A 5.1(14) . . . . ?
C1A C2A C3A C4A 0.2(17) . . . . ?
C1A C2A C3A C6A -177.9(11) . . . . ?
C2A C3A C4A C5A -3.8(17) . . . . ?
C6A C3A C4A C5A 174.2(12) . . . . ?
C1A N1A C5A C4A 2.0(12) . . . . ?
Mo1 N1A C5A C4A 172.3(7) . . . . ?
C3A C4A C5A N1A 2.7(15) . . . . ?
C2A C3A C6A N2A -109(7) . . . . ?
C4A C3A C6A N2A 73(8) . . . . ?
C141 N1 C111 C112 48.1(5) . . . . ?
C121 N1 C111 C112 170.0(4) . . . . ?
C131 N1 C111 C112 -68.8(5) . . . . ?
N1 C111 C112 C113 163.1(4) . . . . ?
C111 C112 C113 C114 175.4(5) . . . . ?
C141 N1 C121 C122 -59.9(5) . . . . ?
C111 N1 C121 C122 178.3(4) . . . . ?
C131 N1 C121 C122 57.3(5) . . . . ?
N1 C121 C122 C123 174.7(5) . . . . ?
C121 C122 C123 C124 -179.0(5) . . . . ?
C141 N1 C131 C132 177.1(4) . . . . ?
C111 N1 C131 C132 -62.6(5) . . . . ?
C121 N1 C131 C132 56.5(5) . . . . ?
N1 C131 C132 C133 179.6(4) . . . . ?
C131 C132 C133 C134 178.1(5) . . . . ?
C111 N1 C141 C142 60.2(5) . . . . ?
C121 N1 C141 C142 -59.4(5) . . . . ?
C131 N1 C141 C142 -179.9(4) . . . . ?
N1 C141 C142 C143 179.7(5) . . . . ?
C141 C142 C143 C144 59.9(9) . . . . ?

_refine_diff_density_max         1.373
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.126




####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2408028'
loop_
_audit_author_name
_audit_author_address
'Kosuke Suzuki'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-12-05 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H162 As Mo9 N7 O34'
_chemical_formula_weight         2848.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   19.4803(2)
_cell_length_b                   19.4803(2)
_cell_length_c                   51.6719(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16981.5(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    39253
_cell_measurement_theta_min      1.9700
_cell_measurement_theta_max      27.0720

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             8676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.329
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.607
_oxdiff_exptl_absorpt_empirical_full_max 1.702
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            71913
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8317
_reflns_number_gt                7935
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0876P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.05(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8317
_refine_ls_number_parameters     431
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.02693(4) 0.19221(3) 0.58997(2) 0.01795(15) Uani 1 1 d . . . . .
Mo2 Mo 0.19563(3) 0.15739(3) 0.57814(2) 0.01826(15) Uani 1 1 d . . . . .
Mo3 Mo 0.08586(3) 0.11006(3) 0.64456(2) 0.01652(14) Uani 1 1 d . . . . .
As1 As 0.000000 0.000000 0.58591(2) 0.0136(2) Uani 1 3 d S T P . .
O1 O 0.0928(3) 0.0311(3) 0.57555(9) 0.0165(9) Uani 1 1 d . . . . .
O2 O 0.000000 0.000000 0.61879(15) 0.0146(16) Uani 1 3 d S T P . .
O3 O 0.2058(3) 0.1541(3) 0.54535(10) 0.0228(11) Uani 1 1 d . . . . .
O4 O -0.0832(3) 0.1496(3) 0.58849(10) 0.0204(10) Uani 1 1 d . . . . .
O5 O 0.1165(3) 0.1901(3) 0.57776(10) 0.0204(10) Uani 1 1 d . . . . .
O6 O 0.0376(3) 0.1638(3) 0.62234(10) 0.0200(10) Uani 1 1 d . . . . .
O7 O 0.1538(3) 0.1348(3) 0.61882(10) 0.0198(10) Uani 1 1 d . . . . .
O8 O 0.0576(3) 0.2897(3) 0.59338(10) 0.0265(11) Uani 1 1 d . . . . .
O9 O 0.2783(3) 0.2437(3) 0.58668(10) 0.0263(11) Uani 1 1 d . . . . .
O10 O 0.1359(3) 0.1837(3) 0.66649(11) 0.0243(11) Uani 1 1 d . . . . .
O11 O 0.0888(3) 0.0262(3) 0.65927(10) 0.0189(10) Uani 1 1 d . . . . .
O1A O -0.0287(4) 0.2244(4) 0.46870(11) 0.0350(13) Uani 1 1 d . . . . .
N1A N 0.0131(4) 0.2094(4) 0.54638(12) 0.0211(12) Uani 1 1 d . . . . .
C1A C -0.0374(5) 0.2331(4) 0.53902(15) 0.0263(16) Uani 1 1 d . . . . .
H1A H -0.063685 0.245404 0.552162 0.032 Uiso 1 1 calc R U . . .
C2A C -0.0541(4) 0.2408(4) 0.51366(16) 0.0242(15) Uani 1 1 d . . . . .
H2A H -0.090174 0.258540 0.509545 0.029 Uiso 1 1 calc R U . . .
C3A C -0.0171(5) 0.2220(5) 0.49420(15) 0.0253(15) Uani 1 1 d . . . . .
C4A C 0.0377(5) 0.1994(6) 0.50173(17) 0.0309(19) Uani 1 1 d . . . . .
H4A H 0.066013 0.188522 0.488972 0.037 Uiso 1 1 calc R U . . .
C5A C 0.0506(5) 0.1930(5) 0.52736(16) 0.0269(16) Uani 1 1 d . . . . .
H5A H 0.087274 0.176482 0.532021 0.032 Uiso 1 1 calc R U . . .
C6A C -0.0918(6) 0.2384(6) 0.46081(16) 0.0355(19) Uani 1 1 d . . . . .
H6AA H -0.094291 0.238850 0.441874 0.053 Uiso 1 1 calc R U . . .
H6AB H -0.142362 0.196220 0.467637 0.053 Uiso 1 1 calc R U . . .
H6AC H -0.081580 0.289683 0.467580 0.053 Uiso 1 1 calc R U . . .
N1B N 0.000000 0.000000 0.4662(3) 0.061(5) Uani 1 3 d S T P . .
C1B C 0.000000 0.000000 0.5160(3) 0.044(4) Uani 1 3 d S T P . .
H1BA H -0.035699 0.018121 0.522337 0.066 Uiso 0.3333 1 calc R U P . .
H1BB H 0.053819 0.035699 0.522337 0.066 Uiso 0.3333 1 calc R U P . .
H1BC H -0.018121 -0.053819 0.522337 0.066 Uiso 0.3333 1 calc R U P . .
C2B C 0.000000 0.000000 0.4877(4) 0.044(4) Uani 1 3 d S T P . .
C1C C -0.0698(8) 0.1188(6) 0.3334(2) 0.057(3) Uani 1 1 d . U . . .
C2C C -0.1177(7) 0.1273(7) 0.3508(3) 0.062(3) Uani 1 1 d . . . . .
H2C H -0.160748 0.132421 0.344572 0.074 Uiso 1 1 calc R U . . .
C3C C -0.1057(8) 0.1286(7) 0.3774(3) 0.058(3) Uani 1 1 d . . . . .
H3C H -0.139487 0.135712 0.388996 0.069 Uiso 1 1 calc R U . . .
C4C C -0.0438(8) 0.1194(6) 0.3868(2) 0.051(3) Uani 1 1 d . . . . .
C5C C 0.0026(7) 0.1098(6) 0.3693(2) 0.042(2) Uani 1 1 d . . . . .
H5C H 0.044791 0.102944 0.375438 0.050 Uiso 1 1 calc R U . . .
C6C C -0.0091(7) 0.1097(6) 0.3429(2) 0.048(3) Uani 1 1 d . . . . .
H6C H 0.025066 0.103197 0.331330 0.058 Uiso 1 1 calc R U . . .
C7C C -0.0795(11) 0.1208(9) 0.3044(3) 0.093(5) Uani 1 1 d . U . . .
H7CA H -0.038925 0.113535 0.295626 0.140 Uiso 1 1 calc R U . . .
H7CB H -0.132217 0.078054 0.299330 0.140 Uiso 1 1 calc R U . . .
H7CC H -0.073651 0.171961 0.299402 0.140 Uiso 1 1 calc R U . . .
C8C C -0.0274(13) 0.1195(10) 0.4157(3) 0.093(5) Uani 1 1 d . . . . .
H8CA H -0.066102 0.126995 0.425601 0.140 Uiso 1 1 calc R U . . .
H8CB H -0.031790 0.068760 0.420514 0.140 Uiso 1 1 calc R U . . .
H8CC H 0.026181 0.162727 0.419601 0.140 Uiso 1 1 calc R U . . .
N1 N 0.4345(5) 0.3745(5) 0.52900(17) 0.0417(19) Uani 1 1 d . . . . .
C111 C 0.3476(6) 0.3302(5) 0.5214(2) 0.043(2) Uani 1 1 d . . . . .
H11A H 0.316196 0.300710 0.536700 0.052 Uiso 1 1 calc R U . . .
H11B H 0.331731 0.369770 0.516869 0.052 Uiso 1 1 calc R U . . .
C112 C 0.3253(6) 0.2730(5) 0.4993(2) 0.042(2) Uani 1 1 d . . . . .
H11C H 0.324941 0.224483 0.505149 0.051 Uiso 1 1 calc R U . . .
H11D H 0.364816 0.297250 0.485211 0.051 Uiso 1 1 calc R U . . .
C113 C 0.2439(7) 0.2519(6) 0.4893(2) 0.047(2) Uani 1 1 d . . . . .
H11E H 0.247000 0.299620 0.481344 0.057 Uiso 1 1 calc R U . . .
H11F H 0.206906 0.236269 0.504125 0.057 Uiso 1 1 calc R U . . .
C114 C 0.2103(7) 0.1852(7) 0.4695(3) 0.056(3) Uani 1 1 d . . . . .
H11G H 0.157891 0.174772 0.463935 0.085 Uiso 1 1 calc R U . . .
H11H H 0.245814 0.200651 0.454518 0.085 Uiso 1 1 calc R U . . .
H11I H 0.205670 0.137222 0.477327 0.085 Uiso 1 1 calc R U . . .
C121 C 0.4854(6) 0.4233(7) 0.5068(2) 0.045(2) Uani 1 1 d . . . . .
H12A H 0.541244 0.452356 0.512619 0.054 Uiso 1 1 calc R U . . .
H12B H 0.481563 0.386946 0.492742 0.054 Uiso 1 1 calc R U . . .
C122 C 0.4652(9) 0.4812(9) 0.4959(3) 0.074(5) Uani 1 1 d . . . . .
H12C H 0.459332 0.511882 0.510162 0.088 Uiso 1 1 calc R U . . .
H12D H 0.414114 0.452783 0.486593 0.088 Uiso 1 1 calc R U . . .
C123 C 0.5303(9) 0.5377(7) 0.4774(3) 0.075(5) Uani 1 1 d . . . . .
H12E H 0.582067 0.557510 0.486110 0.090 Uiso 1 1 calc R U . . .
H12F H 0.529970 0.506689 0.462118 0.090 Uiso 1 1 calc R U . . .
C124 C 0.5257(13) 0.6044(10) 0.4683(4) 0.099(6) Uani 1 1 d . . . . .
H12G H 0.570218 0.635961 0.456627 0.148 Uiso 1 1 calc R U . . .
H12H H 0.475678 0.586096 0.458974 0.148 Uiso 1 1 calc R U . . .
H12I H 0.527968 0.637104 0.483055 0.148 Uiso 1 1 calc R U . . .
C131 C 0.4420(7) 0.4265(6) 0.5525(2) 0.046(2) Uani 1 1 d . . . . .
H13A H 0.426597 0.465659 0.547055 0.055 Uiso 1 1 calc R U . . .
H13B H 0.403791 0.392354 0.565884 0.055 Uiso 1 1 calc R U . . .
C132 C 0.5238(7) 0.4709(7) 0.5647(3) 0.061(3) Uani 1 1 d . . . . .
H13C H 0.564555 0.490943 0.550884 0.073 Uiso 1 1 calc R U . . .
H13D H 0.532226 0.434106 0.575679 0.073 Uiso 1 1 calc R U . . .
C133 C 0.5332(10) 0.5409(8) 0.5812(3) 0.072(4) Uani 1 1 d . . . . .
H13E H 0.485575 0.522712 0.592207 0.086 Uiso 1 1 calc R U . . .
H13F H 0.579515 0.558537 0.592790 0.086 Uiso 1 1 calc R U . . .
C134 C 0.5443(10) 0.6106(8) 0.5650(3) 0.078(4) Uani 1 1 d . . . . .
H13G H 0.549929 0.653290 0.576400 0.117 Uiso 1 1 calc R U . . .
H13H H 0.592025 0.629640 0.554347 0.117 Uiso 1 1 calc R U . . .
H13I H 0.498059 0.593804 0.553763 0.117 Uiso 1 1 calc R U . . .
C141 C 0.4657(6) 0.3185(6) 0.5360(2) 0.046(2) Uani 1 1 d . . . . .
H14A H 0.462475 0.287374 0.520445 0.055 Uiso 1 1 calc R U . . .
H14B H 0.522374 0.350887 0.540745 0.055 Uiso 1 1 calc R U . . .
C142 C 0.4227(6) 0.2614(7) 0.5579(2) 0.046(2) Uani 1 1 d . . . . .
H14C H 0.424177 0.291582 0.573513 0.056 Uiso 1 1 calc R U . . .
H14D H 0.366492 0.226403 0.553038 0.056 Uiso 1 1 calc R U . . .
C143 C 0.4600(6) 0.2120(6) 0.56386(19) 0.040(2) Uani 1 1 d . . . . .
H14E H 0.426085 0.171426 0.576707 0.048 Uiso 1 1 calc R U . . .
H14F H 0.458990 0.183604 0.547849 0.048 Uiso 1 1 calc R U . . .
C144 C 0.5417(7) 0.2527(8) 0.5738(3) 0.067(4) Uani 1 1 d . . . . .
H14G H 0.558727 0.213754 0.576860 0.100 Uiso 1 1 calc R U . . .
H14H H 0.576962 0.291773 0.561080 0.100 Uiso 1 1 calc R U . . .
H14I H 0.543913 0.279541 0.590065 0.100 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O8 1.692(5) . ?
Mo1 O6 1.807(5) . ?
Mo1 O5 1.875(5) . ?
Mo1 O4 1.876(5) . ?
Mo1 N1A 2.313(6) . ?
Mo1 O1 2.329(5) 2 ?
Mo2 O9 1.706(5) . ?
Mo2 O3 1.711(5) . ?
Mo2 O5 1.940(5) . ?
Mo2 O4 1.986(5) 3 ?
Mo2 O7 2.218(5) . ?
Mo2 O1 2.271(5) . ?
Mo3 O10 1.701(5) . ?
Mo3 O7 1.764(5) . ?
Mo3 O11 1.830(5) . ?
Mo3 O11 2.044(5) 2 ?
Mo3 O6 2.069(5) . ?
Mo3 O2 2.363(4) . ?
As1 O1 1.681(5) . ?
As1 O1 1.681(5) 3 ?
As1 O1 1.681(5) 2 ?
As1 O2 1.699(8) . ?
O1A C3A 1.342(9) . ?
O1A C6A 1.446(10) . ?
N1A C1A 1.334(10) . ?
N1A C5A 1.354(10) . ?
C1A C2A 1.376(11) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.389(11) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.396(11) . ?
C4A C5A 1.365(12) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
N1B C2B 1.11(2) . ?
C1B C2B 1.46(2) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C C2C 1.365(18) . ?
C1C C6C 1.372(18) . ?
C1C C7C 1.513(17) . ?
C2C C3C 1.39(2) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.393(18) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.356(16) . ?
C4C C8C 1.529(19) . ?
C5C C6C 1.382(16) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
N1 C121 1.505(12) . ?
N1 C111 1.518(14) . ?
N1 C141 1.536(12) . ?
N1 C131 1.541(13) . ?
C111 C112 1.500(14) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 C113 1.516(16) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C113 C114 1.520(16) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C121 C122 1.476(14) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.531(15) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 C124 1.427(19) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C131 C132 1.518(17) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.541(18) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.516(19) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C141 C142 1.511(15) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C142 C143 1.500(14) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C143 C144 1.471(15) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?

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
O8 Mo1 O6 102.6(2) . . ?
O8 Mo1 O5 104.4(2) . . ?
O6 Mo1 O5 93.1(2) . . ?
O8 Mo1 O4 100.6(3) . . ?
O6 Mo1 O4 100.6(2) . . ?
O5 Mo1 O4 148.0(2) . . ?
O8 Mo1 N1A 86.6(2) . . ?
O6 Mo1 N1A 170.4(2) . . ?
O5 Mo1 N1A 81.5(2) . . ?
O4 Mo1 N1A 80.5(2) . . ?
O8 Mo1 O1 164.9(2) . 2 ?
O6 Mo1 O1 91.7(2) . 2 ?
O5 Mo1 O1 79.48(19) . 2 ?
O4 Mo1 O1 71.37(19) . 2 ?
N1A Mo1 O1 79.5(2) . 2 ?
O9 Mo2 O3 102.9(2) . . ?
O9 Mo2 O5 101.1(2) . . ?
O3 Mo2 O5 97.4(2) . . ?
O9 Mo2 O4 98.0(2) . 3 ?
O3 Mo2 O4 98.5(2) . 3 ?
O5 Mo2 O4 151.7(2) . 3 ?
O9 Mo2 O7 91.3(2) . . ?
O3 Mo2 O7 165.8(2) . . ?
O5 Mo2 O7 78.5(2) . . ?
O4 Mo2 O7 80.35(19) 3 . ?
O9 Mo2 O1 166.0(2) . . ?
O3 Mo2 O1 87.5(2) . . ?
O5 Mo2 O1 86.6(2) . . ?
O4 Mo2 O1 70.91(19) 3 . ?
O7 Mo2 O1 78.65(18) . . ?
O10 Mo3 O7 103.7(3) . . ?
O10 Mo3 O11 102.5(2) . . ?
O7 Mo3 O11 101.7(2) . . ?
O10 Mo3 O11 99.5(2) . 2 ?
O7 Mo3 O11 152.8(2) . 2 ?
O11 Mo3 O11 86.9(3) . 2 ?
O10 Mo3 O6 99.0(2) . . ?
O7 Mo3 O6 84.9(2) . . ?
O11 Mo3 O6 155.2(2) . . ?
O11 Mo3 O6 77.4(2) 2 . ?
O10 Mo3 O2 171.1(2) . . ?
O7 Mo3 O2 85.2(2) . . ?
O11 Mo3 O2 75.4(2) . . ?
O11 Mo3 O2 71.84(18) 2 . ?
O6 Mo3 O2 81.47(17) . . ?
O1 As1 O1 110.36(16) . 3 ?
O1 As1 O1 110.36(16) . 2 ?
O1 As1 O1 110.35(16) 3 2 ?
O1 As1 O2 108.57(17) . . ?
O1 As1 O2 108.57(17) 3 . ?
O1 As1 O2 108.57(17) 2 . ?
As1 O1 Mo2 125.4(3) . . ?
As1 O1 Mo1 121.8(2) . 3 ?
Mo2 O1 Mo1 94.95(18) . 3 ?
As1 O2 Mo3 124.31(16) . . ?
As1 O2 Mo3 124.31(16) . 2 ?
Mo3 O2 Mo3 91.3(2) . 2 ?
As1 O2 Mo3 124.31(16) . 3 ?
Mo3 O2 Mo3 91.3(2) . 3 ?
Mo3 O2 Mo3 91.3(2) 2 3 ?
Mo1 O4 Mo2 122.7(3) . 2 ?
Mo1 O5 Mo2 154.8(3) . . ?
Mo1 O6 Mo3 145.1(3) . . ?
Mo3 O7 Mo2 156.9(3) . . ?
Mo3 O11 Mo3 121.4(3) . 3 ?
C3A O1A C6A 117.2(7) . . ?
C1A N1A C5A 116.9(7) . . ?
C1A N1A Mo1 119.1(5) . . ?
C5A N1A Mo1 123.8(5) . . ?
N1A C1A C2A 124.3(7) . . ?
N1A C1A H1A 117.9 . . ?
C2A C1A H1A 117.9 . . ?
C1A C2A C3A 118.6(7) . . ?
C1A C2A H2A 120.7 . . ?
C3A C2A H2A 120.7 . . ?
O1A C3A C2A 125.7(7) . . ?
O1A C3A C4A 116.9(7) . . ?
C2A C3A C4A 117.4(7) . . ?
C5A C4A C3A 120.3(7) . . ?
C5A C4A H4A 119.9 . . ?
C3A C4A H4A 119.9 . . ?
N1A C5A C4A 122.4(7) . . ?
N1A C5A H5A 118.8 . . ?
C4A C5A H5A 118.8 . . ?
O1A C6A H6AA 109.5 . . ?
O1A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
O1A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N1B C2B C1B 180.0 . . ?
C2C C1C C6C 117.6(11) . . ?
C2C C1C C7C 123.3(14) . . ?
C6C C1C C7C 119.1(14) . . ?
C1C C2C C3C 122.4(11) . . ?
C1C C2C H2C 118.8 . . ?
C3C C2C H2C 118.8 . . ?
C2C C3C C4C 119.3(11) . . ?
C2C C3C H3C 120.3 . . ?
C4C C3C H3C 120.3 . . ?
C5C C4C C3C 117.8(11) . . ?
C5C C4C C8C 119.8(13) . . ?
C3C C4C C8C 122.4(13) . . ?
C4C C5C C6C 122.4(11) . . ?
C4C C5C H5C 118.8 . . ?
C6C C5C H5C 118.8 . . ?
C1C C6C C5C 120.5(11) . . ?
C1C C6C H6C 119.8 . . ?
C5C C6C H6C 119.8 . . ?
C1C C7C H7CA 109.5 . . ?
C1C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C1C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
C4C C8C H8CA 109.5 . . ?
C4C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
C4C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C121 N1 C111 110.9(8) . . ?
C121 N1 C141 105.0(7) . . ?
C111 N1 C141 112.5(7) . . ?
C121 N1 C131 111.7(8) . . ?
C111 N1 C131 106.9(7) . . ?
C141 N1 C131 109.9(8) . . ?
C112 C111 N1 116.5(8) . . ?
C112 C111 H11A 108.2 . . ?
N1 C111 H11A 108.2 . . ?
C112 C111 H11B 108.2 . . ?
N1 C111 H11B 108.2 . . ?
H11A C111 H11B 107.3 . . ?
C111 C112 C113 109.6(8) . . ?
C111 C112 H11C 109.7 . . ?
C113 C112 H11C 109.7 . . ?
C111 C112 H11D 109.7 . . ?
C113 C112 H11D 109.7 . . ?
H11C C112 H11D 108.2 . . ?
C112 C113 C114 113.9(9) . . ?
C112 C113 H11E 108.8 . . ?
C114 C113 H11E 108.8 . . ?
C112 C113 H11F 108.8 . . ?
C114 C113 H11F 108.8 . . ?
H11E C113 H11F 107.7 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C122 C121 N1 115.4(8) . . ?
C122 C121 H12A 108.4 . . ?
N1 C121 H12A 108.4 . . ?
C122 C121 H12B 108.4 . . ?
N1 C121 H12B 108.4 . . ?
H12A C121 H12B 107.5 . . ?
C121 C122 C123 110.2(10) . . ?
C121 C122 H12C 109.6 . . ?
C123 C122 H12C 109.6 . . ?
C121 C122 H12D 109.6 . . ?
C123 C122 H12D 109.6 . . ?
H12C C122 H12D 108.1 . . ?
C124 C123 C122 117.0(12) . . ?
C124 C123 H12E 108.1 . . ?
C122 C123 H12E 108.1 . . ?
C124 C123 H12F 108.1 . . ?
C122 C123 H12F 108.1 . . ?
H12E C123 H12F 107.3 . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C132 C131 N1 115.4(8) . . ?
C132 C131 H13A 108.4 . . ?
N1 C131 H13A 108.4 . . ?
C132 C131 H13B 108.4 . . ?
N1 C131 H13B 108.4 . . ?
H13A C131 H13B 107.5 . . ?
C131 C132 C133 111.1(10) . . ?
C131 C132 H13C 109.4 . . ?
C133 C132 H13C 109.4 . . ?
C131 C132 H13D 109.4 . . ?
C133 C132 H13D 109.4 . . ?
H13C C132 H13D 108.0 . . ?
C134 C133 C132 112.8(12) . . ?
C134 C133 H13E 109.0 . . ?
C132 C133 H13E 109.0 . . ?
C134 C133 H13F 109.0 . . ?
C132 C133 H13F 109.0 . . ?
H13E C133 H13F 107.8 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C142 C141 N1 115.4(8) . . ?
C142 C141 H14A 108.4 . . ?
N1 C141 H14A 108.4 . . ?
C142 C141 H14B 108.4 . . ?
N1 C141 H14B 108.4 . . ?
H14A C141 H14B 107.5 . . ?
C143 C142 C141 110.9(8) . . ?
C143 C142 H14C 109.5 . . ?
C141 C142 H14C 109.5 . . ?
C143 C142 H14D 109.5 . . ?
C141 C142 H14D 109.5 . . ?
H14C C142 H14D 108.0 . . ?
C144 C143 C142 117.9(9) . . ?
C144 C143 H14E 107.8 . . ?
C142 C143 H14E 107.8 . . ?
C144 C143 H14F 107.8 . . ?
C142 C143 H14F 107.8 . . ?
H14E C143 H14F 107.2 . . ?
C143 C144 H14G 109.5 . . ?
C143 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?

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
O1 As1 O1 Mo2 169.46(15) 3 . . . ?
O1 As1 O1 Mo2 47.2(5) 2 . . . ?
O2 As1 O1 Mo2 -71.7(3) . . . . ?
O1 As1 O1 Mo1 -66.2(4) 3 . . 3 ?
O1 As1 O1 Mo1 171.6(2) 2 . . 3 ?
O2 As1 O1 Mo1 52.7(3) . . . 3 ?
O1 As1 O2 Mo3 52.87(17) . . . . ?
O1 As1 O2 Mo3 172.87(17) 3 . . . ?
O1 As1 O2 Mo3 -67.13(17) 2 . . . ?
O1 As1 O2 Mo3 172.87(17) . . . 2 ?
O1 As1 O2 Mo3 -67.13(17) 3 . . 2 ?
O1 As1 O2 Mo3 52.87(17) 2 . . 2 ?
O1 As1 O2 Mo3 -67.13(17) . . . 3 ?
O1 As1 O2 Mo3 52.87(17) 3 . . 3 ?
O1 As1 O2 Mo3 172.87(17) 2 . . 3 ?
O8 Mo1 O4 Mo2 168.5(3) . . . 2 ?
O6 Mo1 O4 Mo2 -86.3(3) . . . 2 ?
O5 Mo1 O4 Mo2 27.4(6) . . . 2 ?
N1A Mo1 O4 Mo2 83.9(3) . . . 2 ?
O1 Mo1 O4 Mo2 1.8(3) 2 . . 2 ?
O8 Mo1 O5 Mo2 127.2(7) . . . . ?
O6 Mo1 O5 Mo2 23.4(7) . . . . ?
O4 Mo1 O5 Mo2 -92.3(8) . . . . ?
N1A Mo1 O5 Mo2 -148.6(7) . . . . ?
O1 Mo1 O5 Mo2 -67.8(7) 2 . . . ?
O8 Mo1 O6 Mo3 -127.1(5) . . . . ?
O5 Mo1 O6 Mo3 -21.5(5) . . . . ?
O4 Mo1 O6 Mo3 129.4(5) . . . . ?
O1 Mo1 O6 Mo3 58.0(5) 2 . . . ?
O10 Mo3 O7 Mo2 -130.5(7) . . . . ?
O11 Mo3 O7 Mo2 123.4(7) . . . . ?
O11 Mo3 O7 Mo2 17.1(11) 2 . . . ?
O6 Mo3 O7 Mo2 -32.4(7) . . . . ?
O2 Mo3 O7 Mo2 49.4(7) . . . . ?
O10 Mo3 O11 Mo3 171.0(3) . . . 3 ?
O7 Mo3 O11 Mo3 -82.0(3) . . . 3 ?
O11 Mo3 O11 Mo3 71.9(3) 2 . . 3 ?
O6 Mo3 O11 Mo3 21.5(7) . . . 3 ?
O2 Mo3 O11 Mo3 -0.1(3) . . . 3 ?
C5A N1A C1A C2A 0.8(11) . . . . ?
Mo1 N1A C1A C2A -176.0(6) . . . . ?
N1A C1A C2A C3A 0.8(12) . . . . ?
C6A O1A C3A C2A -7.9(12) . . . . ?
C6A O1A C3A C4A 172.8(8) . . . . ?
C1A C2A C3A O1A 178.2(7) . . . . ?
C1A C2A C3A C4A -2.6(11) . . . . ?
O1A C3A C4A C5A -177.8(8) . . . . ?
C2A C3A C4A C5A 2.9(12) . . . . ?
C1A N1A C5A C4A -0.5(12) . . . . ?
Mo1 N1A C5A C4A 176.1(6) . . . . ?
C3A C4A C5A N1A -1.4(13) . . . . ?
C6C C1C C2C C3C 1.4(17) . . . . ?
C7C C1C C2C C3C -177.2(11) . . . . ?
C1C C2C C3C C4C -1.3(18) . . . . ?
C2C C3C C4C C5C 0.3(16) . . . . ?
C2C C3C C4C C8C -179.5(12) . . . . ?
C3C C4C C5C C6C 0.6(16) . . . . ?
C8C C4C C5C C6C -179.6(11) . . . . ?
C2C C1C C6C C5C -0.5(16) . . . . ?
C7C C1C C6C C5C 178.2(10) . . . . ?
C4C C5C C6C C1C -0.5(15) . . . . ?
C121 N1 C111 C112 60.2(10) . . . . ?
C141 N1 C111 C112 -57.1(11) . . . . ?
C131 N1 C111 C112 -177.8(8) . . . . ?
N1 C111 C112 C113 -164.1(8) . . . . ?
C111 C112 C113 C114 -171.5(9) . . . . ?
C111 N1 C121 C122 56.7(13) . . . . ?
C141 N1 C121 C122 178.4(11) . . . . ?
C131 N1 C121 C122 -62.5(14) . . . . ?
N1 C121 C122 C123 168.9(12) . . . . ?
C121 C122 C123 C124 -170.8(16) . . . . ?
C121 N1 C131 C132 -63.5(12) . . . . ?
C111 N1 C131 C132 175.0(9) . . . . ?
C141 N1 C131 C132 52.7(11) . . . . ?
N1 C131 C132 C133 160.6(10) . . . . ?
C131 C132 C133 C134 -75.2(16) . . . . ?
C121 N1 C141 C142 -179.0(10) . . . . ?
C111 N1 C141 C142 -58.3(12) . . . . ?
C131 N1 C141 C142 60.7(12) . . . . ?
N1 C141 C142 C143 -177.6(9) . . . . ?
C141 C142 C143 C144 64.6(14) . . . . ?

_refine_diff_density_max         0.791
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2408030'
loop_
_audit_author_name
_audit_author_address
'Kosuke Suzuki'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-12-05 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H129 As Mo9 N10 O31'
_chemical_formula_weight         2521.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.6642(3)
_cell_length_b                   25.1809(4)
_cell_length_c                   46.3159(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19435.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    41920
_cell_measurement_theta_min      1.7380
_cell_measurement_theta_max      28.0890

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             10128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.535
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80862
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.822
_oxdiff_exptl_absorpt_empirical_full_max 1.323
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            212921
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24114
_reflns_number_gt                18798
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+186.5906P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24114
_refine_ls_number_parameters     1155
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.48471(3) 0.50011(2) 0.39010(2) 0.02162(12) Uani 1 1 d . . . . .
Mo2 Mo 0.65381(3) 0.42961(2) 0.35262(2) 0.01439(10) Uani 1 1 d . . . . .
Mo3 Mo 0.63093(3) 0.29848(2) 0.34355(2) 0.01735(11) Uani 1 1 d . . . . .
Mo4 Mo 0.51148(3) 0.22259(2) 0.39894(2) 0.01911(12) Uani 1 1 d . . . . .
Mo5 Mo 0.35734(3) 0.28651(2) 0.42972(2) 0.01815(11) Uani 1 1 d . . . . .
Mo6 Mo 0.37792(4) 0.43455(2) 0.44009(2) 0.02451(13) Uani 1 1 d . . . . .
As1 As 0.49820(3) 0.36190(2) 0.39047(2) 0.01204(11) Uani 1 1 d . . . . .
O1 O 0.4843(2) 0.41663(16) 0.41025(9) 0.0174(9) Uani 1 1 d . . . . .
O2 O 0.5912(2) 0.36148(16) 0.37669(8) 0.0142(8) Uani 1 1 d . . . . .
O3 O 0.4830(2) 0.30788(16) 0.41071(8) 0.0151(8) Uani 1 1 d . . . . .
O4 O 0.4310(2) 0.36155(16) 0.36296(9) 0.0161(8) Uani 1 1 d . . . . .
O5 O 0.7236(2) 0.42885(17) 0.37969(9) 0.0194(9) Uani 1 1 d . . . . .
O6 O 0.5775(3) 0.22173(18) 0.42718(10) 0.0277(10) Uani 1 1 d . . . . .
O7 O 0.4470(3) 0.4352(2) 0.46742(10) 0.0383(13) Uani 1 1 d . . . . .
O8 O 0.5781(2) 0.47510(16) 0.37331(9) 0.0164(8) Uani 1 1 d . . . . .
O9 O 0.6820(2) 0.36449(16) 0.33336(9) 0.0185(9) Uani 1 1 d . . . . .
O10 O 0.5861(2) 0.25316(17) 0.37085(10) 0.0220(9) Uani 1 1 d . . . . .
O11 O 0.4111(3) 0.22219(16) 0.42007(9) 0.0207(9) Uani 1 1 d . . . . .
O12 O 0.3605(3) 0.35759(17) 0.44012(10) 0.0234(10) Uani 1 1 d . . . . .
O13 O 0.4068(3) 0.49989(18) 0.42085(11) 0.0316(12) Uani 1 1 d . . . . .
O14 O 0.4137(3) 0.47684(17) 0.36399(10) 0.0255(10) Uani 1 1 d . . . . .
O15 O 0.5427(2) 0.41822(16) 0.32650(9) 0.0180(9) Uani 1 1 d D . . . .
O16 O 0.5423(3) 0.31389(19) 0.32307(9) 0.0252(10) Uani 1 1 d . . . . .
O17 O 0.4249(2) 0.24641(17) 0.36362(9) 0.0205(9) Uani 1 1 d D . . . .
O18 O 0.3158(2) 0.29445(17) 0.39409(9) 0.0208(9) Uani 1 1 d . . . . .
O19 O 0.3186(3) 0.42159(17) 0.39820(10) 0.0264(10) Uani 1 1 d D . . . .
O23 O 0.4899(3) 0.56651(18) 0.38375(12) 0.0351(12) Uani 1 1 d . . . . .
O24 O 0.6915(3) 0.47475(18) 0.32862(9) 0.0218(9) Uani 1 1 d . . . . .
O25 O 0.6827(3) 0.25637(18) 0.32173(10) 0.0287(11) Uani 1 1 d . . . . .
O26 O 0.5102(3) 0.15817(18) 0.38739(11) 0.0293(11) Uani 1 1 d . . . . .
O27 O 0.2794(3) 0.26220(19) 0.44941(10) 0.0265(10) Uani 1 1 d . . . . .
O28 O 0.2916(3) 0.4547(2) 0.45696(12) 0.0404(14) Uani 1 1 d . . . . .
Mo7X Mo 0.32144(3) 0.42256(2) 0.35957(2) 0.01953(14) Uani 0.9223(13) 1 d D . P
A 1
Mo8X Mo 0.46474(3) 0.37681(2) 0.31388(2) 0.01688(13) Uani 0.9223(13) 1 d D . P
A 1
Mo9X Mo 0.34745(3) 0.28868(2) 0.35045(2) 0.01556(13) Uani 0.9223(13) 1 d D . P
A 1
O20X O 0.3780(3) 0.41838(18) 0.32014(10) 0.0218(10) Uani 0.9223(13) 1 d D . P A
1
O21X O 0.3884(3) 0.31321(19) 0.31600(9) 0.0195(10) Uani 0.9223(13) 1 d D . P A
1
O22X O 0.2796(3) 0.35698(18) 0.35193(11) 0.0216(10) Uani 0.9223(13) 1 d D . P A
1
O29X O 0.2453(3) 0.4640(2) 0.35018(12) 0.0298(12) Uani 0.9223(13) 1 d D . P A 1
O30X O 0.4748(3) 0.3774(2) 0.27752(10) 0.0285(12) Uani 0.9223(13) 1 d D . P A 1
O31X O 0.2739(3) 0.2469(2) 0.33916(10) 0.0253(11) Uani 0.9223(13) 1 d D . P A 1
Mo7Y Mo 0.2930(4) 0.3702(3) 0.37249(13) 0.045(2) Uani 0.0777(13) 1 d D U P A 2
Mo8Y Mo 0.4022(4) 0.28309(19) 0.33273(10) 0.040(2) Uani 0.0777(13) 1 d D U P A
2
Mo9Y Mo 0.4351(3) 0.4157(2) 0.32507(17) 0.045(3) Uani 0.0777(13) 1 d D U P A 2
O20Y O 0.3055(5) 0.3075(3) 0.34431(17) 0.041(4) Uani 0.0777(13) 1 d D U P A 2
O21Y O 0.4119(5) 0.3509(3) 0.30861(16) 0.044(5) Uani 0.0777(13) 1 d D U P A 2
O22Y O 0.3217(4) 0.4139(3) 0.3427(2) 0.043(5) Uani 0.0777(13) 1 d D U P A 2
O29Y O 0.1912(5) 0.3744(4) 0.3723(3) 0.047(6) Uani 0.0777(13) 1 d D U P A 2
O30Y O 0.3796(7) 0.2419(3) 0.30506(19) 0.042(6) Uani 0.0777(13) 1 d D U P A 2
O31Y O 0.4150(6) 0.4584(3) 0.2976(2) 0.047(6) Uani 0.0777(13) 1 d D U P A 2
N1A N 0.5644(3) 0.5113(2) 0.42841(12) 0.0275(13) Uani 1 1 d . . . . .
N2A N 0.6591(5) 0.4999(3) 0.46067(13) 0.0451(19) Uani 1 1 d . . . . .
N3A N 0.7353(3) 0.2988(2) 0.37454(11) 0.0197(11) Uani 1 1 d . . . . .
N4A N 0.8069(3) 0.3015(3) 0.41414(14) 0.0405(17) Uani 1 1 d . . . . .
N5A N 0.4391(3) 0.2776(2) 0.46850(11) 0.0245(12) Uani 1 1 d . . . . .
N6A N 0.5363(4) 0.2894(2) 0.49939(12) 0.0303(14) Uani 1 1 d . . . . .
C1A C 0.6323(5) 0.4872(3) 0.43418(15) 0.0310(16) Uani 1 1 d . . . . .
H1A H 0.659118 0.463842 0.421291 0.037 Uiso 1 1 calc R U . . .
C2A C 0.6051(6) 0.5323(4) 0.47274(19) 0.066(3) Uani 1 1 d . . . . .
H2A H 0.607440 0.546949 0.491620 0.079 Uiso 1 1 calc R U . . .
C3A C 0.5462(5) 0.5402(4) 0.4528(2) 0.053(3) Uani 1 1 d . . . . .
H3A H 0.500308 0.562085 0.455339 0.063 Uiso 1 1 calc R U . . .
C4A C 0.7337(4) 0.2923(3) 0.40254(16) 0.0313(16) Uani 1 1 d . . . . .
H4A H 0.687481 0.282432 0.413272 0.038 Uiso 1 1 calc R U . . .
C5A C 0.8573(4) 0.3145(3) 0.39204(16) 0.0314(16) Uani 1 1 d . . . . .
H5A H 0.912768 0.322931 0.393436 0.038 Uiso 1 1 calc R U . . .
C6A C 0.8126(4) 0.3129(3) 0.36786(17) 0.0297(16) Uani 1 1 d . . . . .
H6A H 0.831792 0.320341 0.348974 0.036 Uiso 1 1 calc R U . . .
C7A C 0.4942(4) 0.3109(3) 0.47753(15) 0.0299(16) Uani 1 1 d . . . . .
H7A H 0.503203 0.345293 0.469743 0.036 Uiso 1 1 calc R U . . .
C8A C 0.5050(5) 0.2392(3) 0.50440(17) 0.043(2) Uani 1 1 d . . . . .
H8A H 0.521999 0.214337 0.518563 0.051 Uiso 1 1 calc R U . . .
C9A C 0.4460(5) 0.2331(3) 0.48518(16) 0.0357(18) Uani 1 1 d . . . . .
H9A H 0.413566 0.202269 0.483365 0.043 Uiso 1 1 calc R U . . .
C10A C 0.7321(7) 0.4780(4) 0.47451(19) 0.067(3) Uani 1 1 d . . . . .
H10A H 0.738017 0.493268 0.494093 0.081 Uiso 1 1 calc R U . . .
H10B H 0.779904 0.488134 0.463073 0.081 Uiso 1 1 calc R U . . .
C11A C 0.8288(5) 0.2987(5) 0.44491(17) 0.054(3) Uani 1 1 d . . . . .
H11A H 0.884638 0.311355 0.447434 0.065 Uiso 1 1 calc R U . . .
H11B H 0.826229 0.261379 0.451484 0.065 Uiso 1 1 calc R U . . .
C12A C 0.6009(5) 0.3151(3) 0.51609(15) 0.0354(18) Uani 1 1 d . . . . .
H12A H 0.626869 0.288288 0.528623 0.042 Uiso 1 1 calc R U . . .
H12B H 0.577297 0.342731 0.528696 0.042 Uiso 1 1 calc R U . . .
C13A C 0.7273(6) 0.4187(4) 0.47658(18) 0.053(3) Uani 1 1 d . . . . .
C14A C 0.7777(5) 0.3856(4) 0.46093(18) 0.051(3) Uani 1 1 d . . . . .
H14A H 0.816293 0.401058 0.448394 0.061 Uiso 1 1 calc R U . . .
C15A C 0.7737(5) 0.3319(4) 0.46292(16) 0.044(2) Uani 1 1 d . . . . .
C16A C 0.7161(4) 0.3095(3) 0.48105(15) 0.0349(18) Uani 1 1 d . . . . .
H16A H 0.712805 0.271982 0.482557 0.042 Uiso 1 1 calc R U . . .
C17A C 0.6638(5) 0.3403(3) 0.49679(14) 0.0357(19) Uani 1 1 d . . . . .
C18A C 0.6678(5) 0.3953(4) 0.49503(16) 0.044(2) Uani 1 1 d . . . . .
H18A H 0.631988 0.416963 0.505793 0.053 Uiso 1 1 calc R U . . .
N1B N 0.9701(4) 0.6613(3) 0.56394(16) 0.051(2) Uani 1 1 d . . . . .
C1B C 0.9116(5) 0.6471(3) 0.57376(17) 0.0372(18) Uani 1 1 d . . . . .
C2B C 0.8382(5) 0.6267(4) 0.5875(2) 0.056(3) Uani 1 1 d . . . . .
H2BA H 0.799530 0.616521 0.572526 0.084 Uiso 1 1 calc R U . . .
H2BB H 0.814820 0.654281 0.599769 0.084 Uiso 1 1 calc R U . . .
H2BC H 0.851475 0.595547 0.599257 0.084 Uiso 1 1 calc R U . . .
N1 N 0.7730(3) 0.6043(2) 0.37560(14) 0.0302(14) Uani 1 1 d . . . . .
C111 C 0.7860(5) 0.6386(3) 0.40205(18) 0.041(2) Uani 1 1 d . . . . .
H11C H 0.773361 0.675785 0.396880 0.049 Uiso 1 1 calc R U . . .
H11D H 0.843679 0.637168 0.407153 0.049 Uiso 1 1 calc R U . . .
C112 C 0.7376(7) 0.6239(4) 0.4287(2) 0.066(3) Uani 1 1 d . U . . .
H11E H 0.743654 0.585610 0.432940 0.079 Uiso 1 1 calc R U . . .
H11F H 0.680020 0.631480 0.425418 0.079 Uiso 1 1 calc R U . . .
C113 C 0.7696(8) 0.6577(4) 0.4545(2) 0.080(3) Uani 1 1 d . U . . .
H11G H 0.825580 0.647054 0.458698 0.096 Uiso 1 1 calc R U . . .
H11H H 0.770036 0.695593 0.448847 0.096 Uiso 1 1 calc R U . . .
C114 C 0.7189(8) 0.6512(5) 0.4820(3) 0.087(3) Uani 1 1 d . U . . .
H11I H 0.741625 0.673177 0.497476 0.131 Uiso 1 1 calc R U . . .
H11J H 0.663657 0.662433 0.478167 0.131 Uiso 1 1 calc R U . . .
H11K H 0.719225 0.613872 0.488023 0.131 Uiso 1 1 calc R U . . .
C121 C 0.6853(5) 0.6042(3) 0.3655(2) 0.050(2) Uani 1 1 d . . . . .
H12C H 0.651290 0.591220 0.381578 0.060 Uiso 1 1 calc R U . . .
H12D H 0.679861 0.578796 0.349363 0.060 Uiso 1 1 calc R U . . .
C122 C 0.6529(6) 0.6589(4) 0.3556(3) 0.086(4) Uani 1 1 d . . . . .
H12E H 0.647102 0.682253 0.372660 0.104 Uiso 1 1 calc R U . . .
H12F H 0.692580 0.675460 0.342473 0.104 Uiso 1 1 calc R U . . .
C123 C 0.5748(7) 0.6553(4) 0.3406(3) 0.075(3) Uani 1 1 d . U . . .
H12G H 0.580816 0.631502 0.323710 0.090 Uiso 1 1 calc R U . . .
H12H H 0.535389 0.638737 0.353831 0.090 Uiso 1 1 calc R U . . .
C124 C 0.5429(8) 0.7059(5) 0.3308(3) 0.095(4) Uani 1 1 d . U . . .
H12I H 0.491360 0.700133 0.321125 0.143 Uiso 1 1 calc R U . . .
H12J H 0.535254 0.729462 0.347397 0.143 Uiso 1 1 calc R U . . .
H12K H 0.580756 0.722215 0.317225 0.143 Uiso 1 1 calc R U . . .
C131 C 0.8249(4) 0.6272(3) 0.35192(15) 0.0275(15) Uani 1 1 d . . . . .
H13A H 0.880875 0.628619 0.358997 0.033 Uiso 1 1 calc R U . . .
H13B H 0.807415 0.664167 0.348289 0.033 Uiso 1 1 calc R U . . .
C132 C 0.8242(5) 0.5976(3) 0.32347(16) 0.0382(18) Uani 1 1 d . . . . .
H13C H 0.851100 0.562794 0.325829 0.046 Uiso 1 1 calc R U . . .
H13D H 0.768078 0.591007 0.317407 0.046 Uiso 1 1 calc R U . . .
C133 C 0.8668(7) 0.6295(3) 0.30068(17) 0.055(3) Uani 1 1 d . . . . .
H13E H 0.921560 0.638159 0.307518 0.065 Uiso 1 1 calc R U . . .
H13F H 0.837740 0.663331 0.297643 0.065 Uiso 1 1 calc R U . . .
C134 C 0.8725(8) 0.5998(4) 0.2720(2) 0.079(4) Uani 1 1 d . . . . .
H13G H 0.900629 0.622000 0.257869 0.118 Uiso 1 1 calc R U . . .
H13H H 0.902253 0.566657 0.274846 0.118 Uiso 1 1 calc R U . . .
H13I H 0.818448 0.591825 0.264973 0.118 Uiso 1 1 calc R U . . .
C141 C 0.7950(4) 0.5468(3) 0.38168(17) 0.0337(17) Uani 1 1 d . . . . .
H14B H 0.781330 0.525221 0.364485 0.040 Uiso 1 1 calc R U . . .
H14C H 0.761609 0.533852 0.397900 0.040 Uiso 1 1 calc R U . . .
C142 C 0.8831(5) 0.5373(3) 0.38913(19) 0.0407(19) Uani 1 1 d . . . . .
H14D H 0.916956 0.548674 0.372685 0.049 Uiso 1 1 calc R U . . .
H14E H 0.897741 0.559267 0.406059 0.049 Uiso 1 1 calc R U . . .
C143 C 0.8997(5) 0.4801(3) 0.3957(2) 0.047(2) Uani 1 1 d . U . . .
H14F H 0.879193 0.457933 0.379712 0.056 Uiso 1 1 calc R U . . .
H14G H 0.870360 0.470000 0.413476 0.056 Uiso 1 1 calc R U . . .
C144 C 0.9877(6) 0.4689(4) 0.3999(3) 0.074(3) Uani 1 1 d . U . . .
H14H H 0.995235 0.431073 0.404148 0.111 Uiso 1 1 calc R U . . .
H14I H 1.016997 0.478070 0.382246 0.111 Uiso 1 1 calc R U . . .
H14J H 1.008161 0.490141 0.416020 0.111 Uiso 1 1 calc R U . . .
N2 N 0.7049(4) 0.3834(3) 0.24280(13) 0.0350(15) Uani 1 1 d . . . . .
C211 C 0.6443(4) 0.4174(3) 0.25867(16) 0.0352(17) Uani 1 1 d . . . . .
H21A H 0.645153 0.407263 0.279323 0.042 Uiso 1 1 calc R U . . .
H21B H 0.590187 0.408874 0.251130 0.042 Uiso 1 1 calc R U . . .
C212 C 0.6566(5) 0.4777(3) 0.25659(17) 0.0411(19) Uani 1 1 d . . . . .
H21C H 0.704177 0.488184 0.268022 0.049 Uiso 1 1 calc R U . . .
H21D H 0.666033 0.487872 0.236227 0.049 Uiso 1 1 calc R U . . .
C213 C 0.5821(5) 0.5064(3) 0.26807(17) 0.0397(19) Uani 1 1 d . . . . .
H21E H 0.536484 0.500752 0.254713 0.048 Uiso 1 1 calc R U . . .
H21F H 0.567174 0.491701 0.287164 0.048 Uiso 1 1 calc R U . . .
C214 C 0.5991(7) 0.5646(4) 0.2708(2) 0.065(3) Uani 1 1 d . . . . .
H21G H 0.551292 0.582835 0.278144 0.097 Uiso 1 1 calc R U . . .
H21H H 0.643846 0.570046 0.284195 0.097 Uiso 1 1 calc R U . . .
H21I H 0.613225 0.579076 0.251816 0.097 Uiso 1 1 calc R U . . .
C221 C 0.7898(4) 0.4020(3) 0.24845(16) 0.0348(17) Uani 1 1 d . . . . .
H22A H 0.827521 0.378645 0.237875 0.042 Uiso 1 1 calc R U . . .
H22B H 0.796111 0.438418 0.240713 0.042 Uiso 1 1 calc R U . . .
C222 C 0.8121(5) 0.4021(4) 0.27998(17) 0.047(2) Uani 1 1 d . . . . .
H22C H 0.822479 0.365252 0.286488 0.057 Uiso 1 1 calc R U . . .
H22D H 0.767174 0.416543 0.291520 0.057 Uiso 1 1 calc R U . . .
C223 C 0.8886(6) 0.4366(5) 0.2848(2) 0.071(3) Uani 1 1 d . . . . .
H22E H 0.935302 0.419146 0.275556 0.086 Uiso 1 1 calc R U . . .
H22F H 0.881107 0.471722 0.275547 0.086 Uiso 1 1 calc R U . . .
C224 C 0.9046(8) 0.4438(5) 0.3162(2) 0.092(4) Uani 1 1 d . . . . .
H22G H 0.952867 0.465619 0.318725 0.138 Uiso 1 1 calc R U . . .
H22H H 0.858739 0.461596 0.325217 0.138 Uiso 1 1 calc R U . . .
H22I H 0.912857 0.409095 0.325226 0.138 Uiso 1 1 calc R U . . .
C231 C 0.6926(5) 0.3268(3) 0.25238(18) 0.0414(19) Uani 1 1 d . . . . .
H23A H 0.637693 0.315694 0.246841 0.050 Uiso 1 1 calc R U . . .
H23B H 0.695893 0.325536 0.273706 0.050 Uiso 1 1 calc R U . . .
C232 C 0.7517(6) 0.2873(3) 0.24007(19) 0.047(2) Uani 1 1 d . . . . .
H23C H 0.804638 0.291951 0.249436 0.057 Uiso 1 1 calc R U . . .
H23D H 0.758284 0.293518 0.219101 0.057 Uiso 1 1 calc R U . . .
C233 C 0.7215(7) 0.2311(4) 0.2452(3) 0.072(3) Uani 1 1 d . . . . .
H23E H 0.711489 0.226055 0.266064 0.087 Uiso 1 1 calc R U . . .
H23F H 0.670003 0.226219 0.234892 0.087 Uiso 1 1 calc R U . . .
C234 C 0.7810(7) 0.1896(4) 0.2349(3) 0.070(3) Uani 1 1 d . . . . .
H23G H 0.759310 0.154097 0.238554 0.106 Uiso 1 1 calc R U . . .
H23H H 0.790316 0.194074 0.214120 0.106 Uiso 1 1 calc R U . . .
H23I H 0.831790 0.193910 0.245284 0.106 Uiso 1 1 calc R U . . .
C241 C 0.6911(5) 0.3872(4) 0.21004(16) 0.0405(19) Uani 1 1 d . . . . .
H24A H 0.687850 0.425188 0.204714 0.049 Uiso 1 1 calc R U . . .
H24B H 0.738584 0.372096 0.200131 0.049 Uiso 1 1 calc R U . . .
C242 C 0.6181(5) 0.3599(4) 0.1989(2) 0.059(3) Uani 1 1 d . . . . .
H24C H 0.572712 0.367052 0.212103 0.071 Uiso 1 1 calc R U . . .
H24D H 0.627673 0.321077 0.198789 0.071 Uiso 1 1 calc R U . . .
C243 C 0.5958(5) 0.3773(4) 0.1692(2) 0.054(2) Uani 1 1 d . . . . .
H24E H 0.644934 0.380713 0.157320 0.065 Uiso 1 1 calc R U . . .
H24F H 0.569794 0.412588 0.170156 0.065 Uiso 1 1 calc R U . . .
C244 C 0.5385(8) 0.3377(6) 0.1548(3) 0.101(5) Uani 1 1 d . . . . .
H24G H 0.524908 0.350131 0.135400 0.152 Uiso 1 1 calc R U . . .
H24H H 0.564471 0.302824 0.153559 0.152 Uiso 1 1 calc R U . . .
H24I H 0.489397 0.334672 0.166384 0.152 Uiso 1 1 calc R U . . .
N3 N 0.2493(4) 0.6154(2) 0.37907(13) 0.0341(14) Uani 1 1 d . . . . .
C311 C 0.1710(5) 0.6296(3) 0.36398(18) 0.0374(17) Uani 1 1 d . U . . .
H31A H 0.139356 0.652967 0.376841 0.045 Uiso 1 1 calc R U . . .
H31B H 0.183653 0.650014 0.346283 0.045 Uiso 1 1 calc R U . . .
C312 C 0.1203(6) 0.5824(4) 0.3558(2) 0.057(2) Uani 1 1 d . U . . .
H31C H 0.155936 0.554110 0.348343 0.068 Uiso 1 1 calc R U . . .
H31D H 0.093853 0.568651 0.373414 0.068 Uiso 1 1 calc R U . . .
C313 C 0.0583(8) 0.5937(6) 0.3340(3) 0.098(3) Uani 1 1 d D U . . .
H31E H 0.038810 0.630682 0.336109 0.117 Uiso 1 1 calc R U . . .
H31F H 0.012187 0.569391 0.336519 0.117 Uiso 1 1 calc R U . . .
C314 C 0.0943(10) 0.5862(7) 0.3051(3) 0.133(5) Uani 1 1 d D U . . .
H31G H 0.053906 0.593587 0.290199 0.200 Uiso 1 1 calc R U . . .
H31H H 0.139646 0.610626 0.302706 0.200 Uiso 1 1 calc R U . . .
H31I H 0.113116 0.549550 0.303115 0.200 Uiso 1 1 calc R U . . .
C321 C 0.2367(5) 0.5784(3) 0.40432(16) 0.0340(17) Uani 1 1 d . . . . .
H32A H 0.289543 0.569811 0.412910 0.041 Uiso 1 1 calc R U . . .
H32B H 0.213082 0.544791 0.397129 0.041 Uiso 1 1 calc R U . . .
C322 C 0.1820(5) 0.6010(3) 0.42799(18) 0.044(2) Uani 1 1 d . . . . .
H32C H 0.209146 0.631263 0.437550 0.053 Uiso 1 1 calc R U . . .
H32D H 0.131735 0.614325 0.419197 0.053 Uiso 1 1 calc R U . . .
C323 C 0.1626(6) 0.5594(4) 0.44994(18) 0.048(2) Uani 1 1 d . . . . .
H32E H 0.212977 0.545800 0.458550 0.058 Uiso 1 1 calc R U . . .
H32F H 0.135011 0.529327 0.440395 0.058 Uiso 1 1 calc R U . . .
C324 C 0.1087(6) 0.5819(5) 0.4739(2) 0.066(3) Uani 1 1 d . . . . .
H32G H 0.096818 0.553963 0.487978 0.100 Uiso 1 1 calc R U . . .
H32H H 0.136330 0.611312 0.483549 0.100 Uiso 1 1 calc R U . . .
H32I H 0.058457 0.594858 0.465416 0.100 Uiso 1 1 calc R U . . .
C331 C 0.2860(5) 0.6673(3) 0.38915(18) 0.0390(18) Uani 1 1 d . . . . .
H33A H 0.248327 0.684474 0.402778 0.047 Uiso 1 1 calc R U . . .
H33B H 0.291816 0.691060 0.372261 0.047 Uiso 1 1 calc R U . . .
C332 C 0.3676(5) 0.6620(3) 0.40386(19) 0.046(2) Uani 1 1 d . . . . .
H33C H 0.360205 0.646108 0.423225 0.055 Uiso 1 1 calc R U . . .
H33D H 0.401925 0.637845 0.392414 0.055 Uiso 1 1 calc R U . . .
C333 C 0.4091(6) 0.7151(4) 0.4069(2) 0.055(2) Uani 1 1 d . . . . .
H33E H 0.379690 0.737164 0.421113 0.066 Uiso 1 1 calc R U . . .
H33F H 0.408305 0.733818 0.388145 0.066 Uiso 1 1 calc R U . . .
C334 C 0.4971(6) 0.7082(5) 0.4170(2) 0.070(3) Uani 1 1 d . . . . .
H33G H 0.522522 0.743094 0.418842 0.104 Uiso 1 1 calc R U . . .
H33H H 0.497961 0.690155 0.435794 0.104 Uiso 1 1 calc R U . . .
H33I H 0.526549 0.686813 0.402858 0.104 Uiso 1 1 calc R U . . .
C341 C 0.3045(5) 0.5869(3) 0.35798(16) 0.0350(18) Uani 1 1 d . . . . .
H34A H 0.275333 0.555888 0.350123 0.042 Uiso 1 1 calc R U . . .
H34B H 0.351141 0.573204 0.368912 0.042 Uiso 1 1 calc R U . . .
C342 C 0.3360(5) 0.6194(3) 0.33269(18) 0.0413(19) Uani 1 1 d . . . . .
H34C H 0.369650 0.648883 0.340031 0.050 Uiso 1 1 calc R U . . .
H34D H 0.290269 0.635084 0.322002 0.050 Uiso 1 1 calc R U . . .
C343 C 0.3854(5) 0.5849(4) 0.31232(18) 0.047(2) Uani 1 1 d . . . . .
H34E H 0.413350 0.608177 0.298333 0.056 Uiso 1 1 calc R U . . .
H34F H 0.426968 0.566129 0.323703 0.056 Uiso 1 1 calc R U . . .
C344 C 0.3371(6) 0.5444(3) 0.29582(18) 0.054(3) Uani 1 1 d . . . . .
H34G H 0.372878 0.523809 0.283271 0.080 Uiso 1 1 calc R U . . .
H34H H 0.310374 0.520401 0.309438 0.080 Uiso 1 1 calc R U . . .
H34I H 0.296736 0.562513 0.284030 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O23 1.700(5) . ?
Mo1 O14 1.790(5) . ?
Mo1 O8 1.850(4) . ?
Mo1 O13 1.927(4) . ?
Mo1 N1A 2.234(6) . ?
Mo1 O1 2.300(4) . ?
Mo2 O24 1.709(4) . ?
Mo2 O5 1.710(4) . ?
Mo2 O9 1.925(4) . ?
Mo2 O8 1.955(4) . ?
Mo2 O15 2.230(4) . ?
Mo2 O2 2.297(4) . ?
Mo3 O25 1.700(4) . ?
Mo3 O16 1.797(5) . ?
Mo3 O10 1.859(4) . ?
Mo3 O9 1.926(4) . ?
Mo3 N3A 2.255(5) . ?
Mo3 O2 2.305(4) . ?
Mo4 O26 1.708(5) . ?
Mo4 O6 1.710(5) . ?
Mo4 O11 1.938(4) . ?
Mo4 O10 1.958(4) . ?
Mo4 O17 2.263(4) . ?
Mo4 O3 2.266(4) . ?
Mo5 O27 1.701(4) . ?
Mo5 O18 1.801(4) . ?
Mo5 O12 1.854(4) . ?
Mo5 O11 1.904(4) . ?
Mo5 N5A 2.265(6) . ?
Mo5 O3 2.335(4) . ?
Mo6 O7 1.711(5) . ?
Mo6 O28 1.713(5) . ?
Mo6 O13 1.932(5) . ?
Mo6 O12 1.960(4) . ?
Mo6 O19 2.202(5) . ?
Mo6 O1 2.293(4) . ?
As1 O1 1.671(4) . ?
As1 O3 1.671(4) . ?
As1 O2 1.676(4) . ?
As1 O4 1.696(4) . ?
O4 Mo9Y 2.224(7) . ?
O4 Mo7Y 2.353(7) . ?
O4 Mo8X 2.373(4) . ?
O4 Mo9X 2.375(4) . ?
O4 Mo7X 2.392(4) . ?
O4 Mo8Y 2.469(7) . ?
O14 Mo7X 2.067(4) . ?
O14 Mo9Y 2.396(9) . ?
O15 Mo8X 1.766(4) . ?
O15 Mo9Y 1.796(5) . ?
O16 Mo8X 2.089(5) . ?
O16 Mo8Y 2.501(9) . ?
O17 Mo8Y 1.744(6) . ?
O17 Mo9X 1.780(4) . ?
O18 Mo9X 2.094(4) . ?
O18 Mo7Y 2.187(9) . ?
O19 Mo7X 1.790(5) . ?
O19 Mo7Y 1.809(6) . ?
Mo7X O29X 1.700(5) . ?
Mo7X O22X 1.827(4) . ?
Mo7X O20X 2.058(5) . ?
Mo8X O30X 1.692(5) . ?
Mo8X O20X 1.808(5) . ?
Mo8X O21X 2.048(5) . ?
Mo9X O31X 1.699(5) . ?
Mo9X O21X 1.842(4) . ?
Mo9X O22X 2.059(5) . ?
Mo7Y O29Y 1.700(5) . ?
Mo7Y O22Y 1.827(5) . ?
Mo7Y O20Y 2.059(5) . ?
Mo8Y O30Y 1.692(5) . ?
Mo8Y O20Y 1.807(5) . ?
Mo8Y O21Y 2.048(5) . ?
Mo9Y O31Y 1.699(5) . ?
Mo9Y O21Y 1.842(5) . ?
Mo9Y O22Y 2.059(5) . ?
O29Y C2B 1.926(15) 5_666 ?
N1A C1A 1.311(9) . ?
N1A C3A 1.379(9) . ?
N2A C2A 1.336(13) . ?
N2A C1A 1.344(9) . ?
N2A C10A 1.482(12) . ?
N3A C4A 1.307(9) . ?
N3A C6A 1.372(8) . ?
N4A C4A 1.353(8) . ?
N4A C5A 1.364(9) . ?
N4A C11A 1.472(10) . ?
N5A C7A 1.312(9) . ?
N5A C9A 1.367(8) . ?
N6A C7A 1.345(9) . ?
N6A C8A 1.387(9) . ?
N6A C12A 1.474(9) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.361(14) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.346(10) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A C9A 1.335(11) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10A C13A 1.499(13) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C15A 1.495(13) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C17A 1.516(10) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.387(14) . ?
C13A C18A 1.435(12) . ?
C14A C15A 1.357(13) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.395(11) . ?
C16A C17A 1.374(11) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.390(11) . ?
C18A H18A 0.9500 . ?
N1B C1B 1.133(9) . ?
C1B C2B 1.471(11) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
N1 C131 1.510(9) . ?
N1 C111 1.514(9) . ?
N1 C141 1.522(9) . ?
N1 C121 1.533(10) . ?
C111 C112 1.520(10) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C113 1.560(14) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.538(14) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C121 C122 1.548(13) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.478(15) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 C124 1.454(14) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C131 C132 1.514(9) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.505(12) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.526(11) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C141 C142 1.527(10) . ?
C141 H14B 0.9900 . ?
C141 H14C 0.9900 . ?
C142 C143 1.498(11) . ?
C142 H14D 0.9900 . ?
C142 H14E 0.9900 . ?
C143 C144 1.506(12) . ?
C143 H14F 0.9900 . ?
C143 H14G 0.9900 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C144 H14J 0.9800 . ?
N2 C231 1.505(10) . ?
N2 C211 1.515(9) . ?
N2 C221 1.515(9) . ?
N2 C241 1.538(9) . ?
C211 C212 1.535(11) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 C213 1.532(11) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C213 C214 1.499(12) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C221 C222 1.507(10) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.558(13) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C223 C224 1.490(13) . ?
C223 H22E 0.9900 . ?
C223 H22F 0.9900 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C231 C232 1.513(11) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 C233 1.519(12) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 C234 1.517(13) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C234 H23G 0.9800 . ?
C234 H23H 0.9800 . ?
C234 H23I 0.9800 . ?
C241 C242 1.490(11) . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
C242 C243 1.491(13) . ?
C242 H24C 0.9900 . ?
C242 H24D 0.9900 . ?
C243 C244 1.533(14) . ?
C243 H24E 0.9900 . ?
C243 H24F 0.9900 . ?
C244 H24G 0.9800 . ?
C244 H24H 0.9800 . ?
C244 H24I 0.9800 . ?
N3 C321 1.510(9) . ?
N3 C331 1.517(10) . ?
N3 C341 1.521(9) . ?
N3 C311 1.522(9) . ?
C311 C312 1.506(12) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C312 C313 1.474(14) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
C313 C314 1.480(9) . ?
C313 H31E 0.9900 . ?
C313 H31F 0.9900 . ?
C314 H31G 0.9800 . ?
C314 H31H 0.9800 . ?
C314 H31I 0.9800 . ?
C321 C322 1.536(11) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C322 C323 1.496(12) . ?
C322 H32C 0.9900 . ?
C322 H32D 0.9900 . ?
C323 C324 1.536(12) . ?
C323 H32E 0.9900 . ?
C323 H32F 0.9900 . ?
C324 H32G 0.9800 . ?
C324 H32H 0.9800 . ?
C324 H32I 0.9800 . ?
C331 C332 1.526(11) . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C332 C333 1.512(12) . ?
C332 H33C 0.9900 . ?
C332 H33D 0.9900 . ?
C333 C334 1.549(14) . ?
C333 H33E 0.9900 . ?
C333 H33F 0.9900 . ?
C334 H33G 0.9800 . ?
C334 H33H 0.9800 . ?
C334 H33I 0.9800 . ?
C341 C342 1.522(11) . ?
C341 H34A 0.9900 . ?
C341 H34B 0.9900 . ?
C342 C343 1.525(11) . ?
C342 H34C 0.9900 . ?
C342 H34D 0.9900 . ?
C343 C344 1.508(12) . ?
C343 H34E 0.9900 . ?
C343 H34F 0.9900 . ?
C344 H34G 0.9800 . ?
C344 H34H 0.9800 . ?
C344 H34I 0.9800 . ?

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
O23 Mo1 O14 103.8(2) . . ?
O23 Mo1 O8 102.7(2) . . ?
O14 Mo1 O8 99.23(19) . . ?
O23 Mo1 O13 99.5(2) . . ?
O14 Mo1 O13 93.1(2) . . ?
O8 Mo1 O13 151.2(2) . . ?
O23 Mo1 N1A 89.0(2) . . ?
O14 Mo1 N1A 166.0(2) . . ?
O8 Mo1 N1A 82.93(19) . . ?
O13 Mo1 N1A 79.3(2) . . ?
O23 Mo1 O1 165.8(2) . . ?
O14 Mo1 O1 88.46(17) . . ?
O8 Mo1 O1 82.06(16) . . ?
O13 Mo1 O1 72.27(17) . . ?
N1A Mo1 O1 78.14(18) . . ?
O24 Mo2 O5 103.6(2) . . ?
O24 Mo2 O9 100.11(19) . . ?
O5 Mo2 O9 99.48(19) . . ?
O24 Mo2 O8 99.56(19) . . ?
O5 Mo2 O8 94.93(18) . . ?
O9 Mo2 O8 152.07(17) . . ?
O24 Mo2 O15 92.14(18) . . ?
O5 Mo2 O15 163.89(17) . . ?
O9 Mo2 O15 80.87(16) . . ?
O8 Mo2 O15 78.78(16) . . ?
O24 Mo2 O2 168.30(18) . . ?
O5 Mo2 O2 86.83(17) . . ?
O9 Mo2 O2 72.51(16) . . ?
O8 Mo2 O2 84.62(15) . . ?
O15 Mo2 O2 77.88(14) . . ?
O25 Mo3 O16 103.7(2) . . ?
O25 Mo3 O10 103.0(2) . . ?
O16 Mo3 O10 99.3(2) . . ?
O25 Mo3 O9 99.7(2) . . ?
O16 Mo3 O9 92.7(2) . . ?
O10 Mo3 O9 150.89(18) . . ?
O25 Mo3 N3A 89.4(2) . . ?
O16 Mo3 N3A 165.6(2) . . ?
O10 Mo3 N3A 83.07(19) . . ?
O9 Mo3 N3A 79.17(18) . . ?
O25 Mo3 O2 166.23(19) . . ?
O16 Mo3 O2 88.10(17) . . ?
O10 Mo3 O2 81.63(16) . . ?
O9 Mo3 O2 72.31(15) . . ?
N3A Mo3 O2 78.17(16) . . ?
O26 Mo4 O6 103.6(2) . . ?
O26 Mo4 O11 98.2(2) . . ?
O6 Mo4 O11 99.7(2) . . ?
O26 Mo4 O10 100.0(2) . . ?
O6 Mo4 O10 96.0(2) . . ?
O11 Mo4 O10 152.39(18) . . ?
O26 Mo4 O17 91.0(2) . . ?
O6 Mo4 O17 165.29(19) . . ?
O11 Mo4 O17 79.40(16) . . ?
O10 Mo4 O17 79.66(16) . . ?
O26 Mo4 O3 166.58(19) . . ?
O6 Mo4 O3 87.86(19) . . ?
O11 Mo4 O3 72.71(16) . . ?
O10 Mo4 O3 85.42(16) . . ?
O17 Mo4 O3 77.83(15) . . ?
O27 Mo5 O18 103.8(2) . . ?
O27 Mo5 O12 103.3(2) . . ?
O18 Mo5 O12 98.2(2) . . ?
O27 Mo5 O11 100.3(2) . . ?
O18 Mo5 O11 93.46(19) . . ?
O12 Mo5 O11 150.30(19) . . ?
O27 Mo5 N5A 89.9(2) . . ?
O18 Mo5 N5A 165.63(19) . . ?
O12 Mo5 N5A 82.7(2) . . ?
O11 Mo5 N5A 79.6(2) . . ?
O27 Mo5 O3 165.93(19) . . ?
O18 Mo5 O3 88.48(16) . . ?
O12 Mo5 O3 81.38(16) . . ?
O11 Mo5 O3 71.66(16) . . ?
N5A Mo5 O3 77.42(17) . . ?
O7 Mo6 O28 103.0(3) . . ?
O7 Mo6 O13 99.5(2) . . ?
O28 Mo6 O13 99.7(2) . . ?
O7 Mo6 O12 96.2(2) . . ?
O28 Mo6 O12 99.7(2) . . ?
O13 Mo6 O12 151.57(19) . . ?
O7 Mo6 O19 162.8(2) . . ?
O28 Mo6 O19 93.9(2) . . ?
O13 Mo6 O19 80.32(19) . . ?
O12 Mo6 O19 77.72(18) . . ?
O7 Mo6 O1 85.82(19) . . ?
O28 Mo6 O1 169.2(2) . . ?
O13 Mo6 O1 72.35(17) . . ?
O12 Mo6 O1 85.43(15) . . ?
O19 Mo6 O1 77.69(15) . . ?
O1 As1 O3 110.04(19) . . ?
O1 As1 O2 110.0(2) . . ?
O3 As1 O2 110.39(19) . . ?
O1 As1 O4 109.0(2) . . ?
O3 As1 O4 108.51(19) . . ?
O2 As1 O4 108.91(19) . . ?
As1 O1 Mo6 126.9(2) . . ?
As1 O1 Mo1 122.1(2) . . ?
Mo6 O1 Mo1 93.84(15) . . ?
As1 O2 Mo2 126.9(2) . . ?
As1 O2 Mo3 121.6(2) . . ?
Mo2 O2 Mo3 93.46(14) . . ?
As1 O3 Mo4 127.2(2) . . ?
As1 O3 Mo5 122.3(2) . . ?
Mo4 O3 Mo5 93.44(14) . . ?
As1 O4 Mo9Y 124.7(3) . . ?
As1 O4 Mo7Y 120.3(3) . . ?
Mo9Y O4 Mo7Y 97.0(2) . . ?
As1 O4 Mo8X 124.2(2) . . ?
As1 O4 Mo9X 125.0(2) . . ?
Mo8X O4 Mo9X 91.74(14) . . ?
As1 O4 Mo7X 123.4(2) . . ?
Mo8X O4 Mo7X 90.80(14) . . ?
Mo9X O4 Mo7X 91.87(14) . . ?
As1 O4 Mo8Y 124.0(2) . . ?
Mo9Y O4 Mo8Y 92.8(2) . . ?
Mo7Y O4 Mo8Y 89.5(2) . . ?
Mo1 O8 Mo2 161.5(2) . . ?
Mo2 O9 Mo3 120.9(2) . . ?
Mo3 O10 Mo4 161.5(3) . . ?
Mo5 O11 Mo4 121.4(2) . . ?
Mo5 O12 Mo6 163.5(3) . . ?
Mo1 O13 Mo6 120.8(2) . . ?
Mo1 O14 Mo7X 140.8(3) . . ?
Mo1 O14 Mo9Y 128.3(3) . . ?
Mo8X O15 Mo2 150.1(2) . . ?
Mo9Y O15 Mo2 148.6(3) . . ?
Mo3 O16 Mo8X 141.2(3) . . ?
Mo3 O16 Mo8Y 127.3(2) . . ?
Mo8Y O17 Mo4 150.6(3) . . ?
Mo9X O17 Mo4 150.3(2) . . ?
Mo5 O18 Mo9X 141.3(2) . . ?
Mo5 O18 Mo7Y 125.7(3) . . ?
Mo7X O19 Mo6 150.1(2) . . ?
Mo7Y O19 Mo6 142.4(4) . . ?
O29X Mo7X O19 104.2(2) . . ?
O29X Mo7X O22X 102.8(2) . . ?
O19 Mo7X O22X 99.9(2) . . ?
O29X Mo7X O20X 98.4(2) . . ?
O19 Mo7X O20X 154.0(2) . . ?
O22X Mo7X O20X 87.5(2) . . ?
O29X Mo7X O14 100.1(2) . . ?
O19 Mo7X O14 85.98(19) . . ?
O22X Mo7X O14 154.20(19) . . ?
O20X Mo7X O14 77.34(19) . . ?
O29X Mo7X O4 168.9(2) . . ?
O19 Mo7X O4 86.91(17) . . ?
O22X Mo7X O4 73.93(17) . . ?
O20X Mo7X O4 71.06(17) . . ?
O14 Mo7X O4 81.39(16) . . ?
O30X Mo8X O15 104.6(2) . . ?
O30X Mo8X O20X 103.5(2) . . ?
O15 Mo8X O20X 101.15(19) . . ?
O30X Mo8X O21X 96.7(2) . . ?
O15 Mo8X O21X 154.57(18) . . ?
O20X Mo8X O21X 87.0(2) . . ?
O30X Mo8X O16 98.5(2) . . ?
O15 Mo8X O16 85.68(18) . . ?
O20X Mo8X O16 154.32(19) . . ?
O21X Mo8X O16 77.39(18) . . ?
O30X Mo8X O4 168.0(2) . . ?
O15 Mo8X O4 87.29(16) . . ?
O20X Mo8X O4 75.57(17) . . ?
O21X Mo8X O4 71.34(16) . . ?
O16 Mo8X O4 80.12(15) . . ?
O31X Mo9X O17 105.0(2) . . ?
O31X Mo9X O21X 102.0(2) . . ?
O17 Mo9X O21X 103.23(19) . . ?
O31X Mo9X O22X 97.6(2) . . ?
O17 Mo9X O22X 152.3(2) . . ?
O21X Mo9X O22X 87.2(2) . . ?
O31X Mo9X O18 99.1(2) . . ?
O17 Mo9X O18 83.87(18) . . ?
O21X Mo9X O18 154.98(19) . . ?
O22X Mo9X O18 76.81(19) . . ?
O31X Mo9X O4 167.7(2) . . ?
O17 Mo9X O4 87.33(17) . . ?
O21X Mo9X O4 74.64(17) . . ?
O22X Mo9X O4 70.64(16) . . ?
O18 Mo9X O4 81.87(15) . . ?
Mo8X O20X Mo7X 122.6(2) . . ?
Mo9X O21X Mo8X 122.3(2) . . ?
Mo7X O22X Mo9X 123.5(2) . . ?
O29Y Mo7Y O19 101.2(4) . . ?
O29Y Mo7Y O22Y 102.8(3) . . ?
O19 Mo7Y O22Y 90.3(4) . . ?
O29Y Mo7Y O20Y 98.4(3) . . ?
O19 Mo7Y O20Y 160.3(4) . . ?
O22Y Mo7Y O20Y 87.5(2) . . ?
O29Y Mo7Y O18 103.3(4) . . ?
O19 Mo7Y O18 106.4(4) . . ?
O22Y Mo7Y O18 145.5(3) . . ?
O20Y Mo7Y O18 66.7(3) . . ?
O29Y Mo7Y O4 168.8(3) . . ?
O19 Mo7Y O4 87.7(3) . . ?
O22Y Mo7Y O4 70.0(3) . . ?
O20Y Mo7Y O4 73.2(2) . . ?
O18 Mo7Y O4 80.5(3) . . ?
O30Y Mo8Y O17 110.2(4) . . ?
O30Y Mo8Y O20Y 103.6(3) . . ?
O17 Mo8Y O20Y 97.5(4) . . ?
O30Y Mo8Y O21Y 96.7(3) . . ?
O17 Mo8Y O21Y 150.7(4) . . ?
O20Y Mo8Y O21Y 87.1(2) . . ?
O30Y Mo8Y O4 164.6(3) . . ?
O17 Mo8Y O4 85.2(3) . . ?
O20Y Mo8Y O4 74.5(2) . . ?
O21Y Mo8Y O4 68.1(2) . . ?
O30Y Mo8Y O16 105.2(4) . . ?
O17 Mo8Y O16 96.2(3) . . ?
O20Y Mo8Y O16 141.3(3) . . ?
O21Y Mo8Y O16 64.5(3) . . ?
O4 Mo8Y O16 70.8(2) . . ?
O31Y Mo9Y O15 101.7(4) . . ?
O31Y Mo9Y O21Y 102.0(3) . . ?
O15 Mo9Y O21Y 104.8(4) . . ?
O31Y Mo9Y O22Y 97.5(3) . . ?
O15 Mo9Y O22Y 154.5(4) . . ?
O21Y Mo9Y O22Y 87.2(2) . . ?
O31Y Mo9Y O4 166.6(3) . . ?
O15 Mo9Y O4 91.3(3) . . ?
O21Y Mo9Y O4 77.1(3) . . ?
O22Y Mo9Y O4 69.2(3) . . ?
O31Y Mo9Y O14 97.4(4) . . ?
O15 Mo9Y O14 95.7(4) . . ?
O21Y Mo9Y O14 148.1(3) . . ?
O22Y Mo9Y O14 65.1(3) . . ?
O4 Mo9Y O14 78.2(3) . . ?
Mo8Y O20Y Mo7Y 122.7(3) . . ?
Mo9Y O21Y Mo8Y 122.0(3) . . ?
Mo7Y O22Y Mo9Y 123.7(3) . . ?
Mo7Y O29Y C2B 104.4(6) . 5_666 ?
C1A N1A C3A 105.4(7) . . ?
C1A N1A Mo1 128.1(4) . . ?
C3A N1A Mo1 126.0(6) . . ?
C2A N2A C1A 107.7(8) . . ?
C2A N2A C10A 126.7(8) . . ?
C1A N2A C10A 125.4(8) . . ?
C4A N3A C6A 105.9(6) . . ?
C4A N3A Mo3 128.0(4) . . ?
C6A N3A Mo3 125.6(4) . . ?
C4A N4A C5A 107.4(6) . . ?
C4A N4A C11A 126.8(6) . . ?
C5A N4A C11A 125.8(6) . . ?
C7A N5A C9A 106.5(6) . . ?
C7A N5A Mo5 127.7(4) . . ?
C9A N5A Mo5 125.5(5) . . ?
C7A N6A C8A 107.2(6) . . ?
C7A N6A C12A 126.8(6) . . ?
C8A N6A C12A 125.9(6) . . ?
N1A C1A N2A 111.3(7) . . ?
N1A C1A H1A 124.4 . . ?
N2A C1A H1A 124.4 . . ?
N2A C2A C3A 106.9(7) . . ?
N2A C2A H2A 126.5 . . ?
C3A C2A H2A 126.5 . . ?
C2A C3A N1A 108.6(8) . . ?
C2A C3A H3A 125.7 . . ?
N1A C3A H3A 125.7 . . ?
N3A C4A N4A 110.8(6) . . ?
N3A C4A H4A 124.6 . . ?
N4A C4A H4A 124.6 . . ?
C6A C5A N4A 106.0(6) . . ?
C6A C5A H5A 127.0 . . ?
N4A C5A H5A 127.0 . . ?
C5A C6A N3A 109.9(6) . . ?
C5A C6A H6A 125.1 . . ?
N3A C6A H6A 125.1 . . ?
N5A C7A N6A 110.4(6) . . ?
N5A C7A H7A 124.8 . . ?
N6A C7A H7A 124.8 . . ?
C9A C8A N6A 105.7(6) . . ?
C9A C8A H8A 127.2 . . ?
N6A C8A H8A 127.2 . . ?
C8A C9A N5A 110.2(6) . . ?
C8A C9A H9A 124.9 . . ?
N5A C9A H9A 124.9 . . ?
N2A C10A C13A 110.8(7) . . ?
N2A C10A H10A 109.5 . . ?
C13A C10A H10A 109.5 . . ?
N2A C10A H10B 109.5 . . ?
C13A C10A H10B 109.5 . . ?
H10A C10A H10B 108.1 . . ?
N4A C11A C15A 111.2(7) . . ?
N4A C11A H11A 109.4 . . ?
C15A C11A H11A 109.4 . . ?
N4A C11A H11B 109.4 . . ?
C15A C11A H11B 109.4 . . ?
H11A C11A H11B 108.0 . . ?
N6A C12A C17A 112.2(5) . . ?
N6A C12A H12A 109.2 . . ?
C17A C12A H12A 109.2 . . ?
N6A C12A H12B 109.2 . . ?
C17A C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
C14A C13A C18A 118.9(8) . . ?
C14A C13A C10A 122.2(9) . . ?
C18A C13A C10A 118.9(10) . . ?
C15A C14A C13A 122.3(8) . . ?
C15A C14A H14A 118.9 . . ?
C13A C14A H14A 118.9 . . ?
C14A C15A C16A 118.4(9) . . ?
C14A C15A C11A 119.2(8) . . ?
C16A C15A C11A 122.3(9) . . ?
C17A C16A C15A 122.0(8) . . ?
C17A C16A H16A 119.0 . . ?
C15A C16A H16A 119.0 . . ?
C16A C17A C18A 119.9(8) . . ?
C16A C17A C12A 121.0(7) . . ?
C18A C17A C12A 119.0(8) . . ?
C17A C18A C13A 118.5(9) . . ?
C17A C18A H18A 120.7 . . ?
C13A C18A H18A 120.7 . . ?
N1B C1B C2B 176.8(9) . . ?
C1B C2B O29Y 129.3(8) . 5_666 ?
C1B C2B H2BA 109.5 . . ?
O29Y C2B H2BA 120.8 5_666 . ?
C1B C2B H2BB 109.5 . . ?
O29Y C2B H2BB 49.2 5_666 . ?
H2BA C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
O29Y C2B H2BC 60.5 5_666 . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C131 N1 C111 106.8(5) . . ?
C131 N1 C141 111.0(5) . . ?
C111 N1 C141 111.0(6) . . ?
C131 N1 C121 109.0(6) . . ?
C111 N1 C121 112.6(6) . . ?
C141 N1 C121 106.5(5) . . ?
N1 C111 C112 116.3(6) . . ?
N1 C111 H11C 108.2 . . ?
C112 C111 H11C 108.2 . . ?
N1 C111 H11D 108.2 . . ?
C112 C111 H11D 108.2 . . ?
H11C C111 H11D 107.4 . . ?
C111 C112 C113 108.0(7) . . ?
C111 C112 H11E 110.1 . . ?
C113 C112 H11E 110.1 . . ?
C111 C112 H11F 110.1 . . ?
C113 C112 H11F 110.1 . . ?
H11E C112 H11F 108.4 . . ?
C114 C113 C112 113.0(9) . . ?
C114 C113 H11G 109.0 . . ?
C112 C113 H11G 109.0 . . ?
C114 C113 H11H 109.0 . . ?
C112 C113 H11H 109.0 . . ?
H11G C113 H11H 107.8 . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
N1 C121 C122 114.9(7) . . ?
N1 C121 H12C 108.6 . . ?
C122 C121 H12C 108.5 . . ?
N1 C121 H12D 108.5 . . ?
C122 C121 H12D 108.5 . . ?
H12C C121 H12D 107.5 . . ?
C123 C122 C121 113.0(9) . . ?
C123 C122 H12E 109.0 . . ?
C121 C122 H12E 109.0 . . ?
C123 C122 H12F 109.0 . . ?
C121 C122 H12F 109.0 . . ?
H12E C122 H12F 107.8 . . ?
C124 C123 C122 114.5(11) . . ?
C124 C123 H12G 108.6 . . ?
C122 C123 H12G 108.6 . . ?
C124 C123 H12H 108.6 . . ?
C122 C123 H12H 108.6 . . ?
H12G C123 H12H 107.6 . . ?
C123 C124 H12I 109.5 . . ?
C123 C124 H12J 109.5 . . ?
H12I C124 H12J 109.5 . . ?
C123 C124 H12K 109.5 . . ?
H12I C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
N1 C131 C132 116.1(6) . . ?
N1 C131 H13A 108.3 . . ?
C132 C131 H13A 108.3 . . ?
N1 C131 H13B 108.3 . . ?
C132 C131 H13B 108.3 . . ?
H13A C131 H13B 107.4 . . ?
C133 C132 C131 110.1(6) . . ?
C133 C132 H13C 109.6 . . ?
C131 C132 H13C 109.6 . . ?
C133 C132 H13D 109.6 . . ?
C131 C132 H13D 109.6 . . ?
H13C C132 H13D 108.2 . . ?
C132 C133 C134 112.2(8) . . ?
C132 C133 H13E 109.2 . . ?
C134 C133 H13E 109.2 . . ?
C132 C133 H13F 109.2 . . ?
C134 C133 H13F 109.2 . . ?
H13E C133 H13F 107.9 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
N1 C141 C142 115.0(6) . . ?
N1 C141 H14B 108.5 . . ?
C142 C141 H14B 108.5 . . ?
N1 C141 H14C 108.5 . . ?
C142 C141 H14C 108.5 . . ?
H14B C141 H14C 107.5 . . ?
C143 C142 C141 112.0(6) . . ?
C143 C142 H14D 109.2 . . ?
C141 C142 H14D 109.2 . . ?
C143 C142 H14E 109.2 . . ?
C141 C142 H14E 109.2 . . ?
H14D C142 H14E 107.9 . . ?
C142 C143 C144 112.8(7) . . ?
C142 C143 H14F 109.0 . . ?
C144 C143 H14F 109.0 . . ?
C142 C143 H14G 109.0 . . ?
C144 C143 H14G 109.0 . . ?
H14F C143 H14G 107.8 . . ?
C143 C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C143 C144 H14J 109.5 . . ?
H14H C144 H14J 109.5 . . ?
H14I C144 H14J 109.5 . . ?
C231 N2 C211 107.5(6) . . ?
C231 N2 C221 111.7(6) . . ?
C211 N2 C221 111.4(6) . . ?
C231 N2 C241 109.3(6) . . ?
C211 N2 C241 110.1(6) . . ?
C221 N2 C241 106.9(5) . . ?
N2 C211 C212 116.1(6) . . ?
N2 C211 H21A 108.3 . . ?
C212 C211 H21A 108.3 . . ?
N2 C211 H21B 108.3 . . ?
C212 C211 H21B 108.3 . . ?
H21A C211 H21B 107.4 . . ?
C213 C212 C211 109.7(6) . . ?
C213 C212 H21C 109.7 . . ?
C211 C212 H21C 109.7 . . ?
C213 C212 H21D 109.7 . . ?
C211 C212 H21D 109.7 . . ?
H21C C212 H21D 108.2 . . ?
C214 C213 C212 109.7(7) . . ?
C214 C213 H21E 109.7 . . ?
C212 C213 H21E 109.7 . . ?
C214 C213 H21F 109.7 . . ?
C212 C213 H21F 109.7 . . ?
H21E C213 H21F 108.2 . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C222 C221 N2 113.5(6) . . ?
C222 C221 H22A 108.9 . . ?
N2 C221 H22A 108.9 . . ?
C222 C221 H22B 108.9 . . ?
N2 C221 H22B 108.9 . . ?
H22A C221 H22B 107.7 . . ?
C221 C222 C223 109.9(7) . . ?
C221 C222 H22C 109.7 . . ?
C223 C222 H22C 109.7 . . ?
C221 C222 H22D 109.7 . . ?
C223 C222 H22D 109.7 . . ?
H22C C222 H22D 108.2 . . ?
C224 C223 C222 110.7(10) . . ?
C224 C223 H22E 109.5 . . ?
C222 C223 H22E 109.5 . . ?
C224 C223 H22F 109.5 . . ?
C222 C223 H22F 109.5 . . ?
H22E C223 H22F 108.1 . . ?
C223 C224 H22G 109.5 . . ?
C223 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C223 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
N2 C231 C232 115.0(6) . . ?
N2 C231 H23A 108.5 . . ?
C232 C231 H23A 108.5 . . ?
N2 C231 H23B 108.5 . . ?
C232 C231 H23B 108.5 . . ?
H23A C231 H23B 107.5 . . ?
C231 C232 C233 109.8(7) . . ?
C231 C232 H23C 109.7 . . ?
C233 C232 H23C 109.7 . . ?
C231 C232 H23D 109.7 . . ?
C233 C232 H23D 109.7 . . ?
H23C C232 H23D 108.2 . . ?
C234 C233 C232 112.1(8) . . ?
C234 C233 H23E 109.2 . . ?
C232 C233 H23E 109.2 . . ?
C234 C233 H23F 109.2 . . ?
C232 C233 H23F 109.2 . . ?
H23E C233 H23F 107.9 . . ?
C233 C234 H23G 109.5 . . ?
C233 C234 H23H 109.5 . . ?
H23G C234 H23H 109.5 . . ?
C233 C234 H23I 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
C242 C241 N2 115.8(7) . . ?
C242 C241 H24A 108.3 . . ?
N2 C241 H24A 108.3 . . ?
C242 C241 H24B 108.3 . . ?
N2 C241 H24B 108.3 . . ?
H24A C241 H24B 107.4 . . ?
C241 C242 C243 112.8(8) . . ?
C241 C242 H24C 109.0 . . ?
C243 C242 H24C 109.0 . . ?
C241 C242 H24D 109.0 . . ?
C243 C242 H24D 109.0 . . ?
H24C C242 H24D 107.8 . . ?
C242 C243 C244 111.4(10) . . ?
C242 C243 H24E 109.4 . . ?
C244 C243 H24E 109.4 . . ?
C242 C243 H24F 109.4 . . ?
C244 C243 H24F 109.4 . . ?
H24E C243 H24F 108.0 . . ?
C243 C244 H24G 109.5 . . ?
C243 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C243 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C321 N3 C331 110.5(6) . . ?
C321 N3 C341 106.9(5) . . ?
C331 N3 C341 111.1(6) . . ?
C321 N3 C311 112.4(6) . . ?
C331 N3 C311 106.5(5) . . ?
C341 N3 C311 109.5(6) . . ?
C312 C311 N3 114.2(6) . . ?
C312 C311 H31A 108.7 . . ?
N3 C311 H31A 108.7 . . ?
C312 C311 H31B 108.7 . . ?
N3 C311 H31B 108.7 . . ?
H31A C311 H31B 107.6 . . ?
C313 C312 C311 114.4(9) . . ?
C313 C312 H31C 108.7 . . ?
C311 C312 H31C 108.7 . . ?
C313 C312 H31D 108.7 . . ?
C311 C312 H31D 108.7 . . ?
H31C C312 H31D 107.6 . . ?
C312 C313 C314 108.2(12) . . ?
C312 C313 H31E 110.1 . . ?
C314 C313 H31E 110.1 . . ?
C312 C313 H31F 110.1 . . ?
C314 C313 H31F 110.1 . . ?
H31E C313 H31F 108.4 . . ?
C313 C314 H31G 109.5 . . ?
C313 C314 H31H 109.5 . . ?
H31G C314 H31H 109.5 . . ?
C313 C314 H31I 109.5 . . ?
H31G C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
N3 C321 C322 114.0(6) . . ?
N3 C321 H32A 108.8 . . ?
C322 C321 H32A 108.8 . . ?
N3 C321 H32B 108.8 . . ?
C322 C321 H32B 108.8 . . ?
H32A C321 H32B 107.7 . . ?
C323 C322 C321 110.7(7) . . ?
C323 C322 H32C 109.5 . . ?
C321 C322 H32C 109.5 . . ?
C323 C322 H32D 109.5 . . ?
C321 C322 H32D 109.5 . . ?
H32C C322 H32D 108.1 . . ?
C322 C323 C324 111.0(8) . . ?
C322 C323 H32E 109.4 . . ?
C324 C323 H32E 109.4 . . ?
C322 C323 H32F 109.4 . . ?
C324 C323 H32F 109.4 . . ?
H32E C323 H32F 108.0 . . ?
C323 C324 H32G 109.5 . . ?
C323 C324 H32H 109.5 . . ?
H32G C324 H32H 109.5 . . ?
C323 C324 H32I 109.5 . . ?
H32G C324 H32I 109.5 . . ?
H32H C324 H32I 109.5 . . ?
N3 C331 C332 115.0(6) . . ?
N3 C331 H33A 108.5 . . ?
C332 C331 H33A 108.5 . . ?
N3 C331 H33B 108.5 . . ?
C332 C331 H33B 108.5 . . ?
H33A C331 H33B 107.5 . . ?
C333 C332 C331 111.9(7) . . ?
C333 C332 H33C 109.2 . . ?
C331 C332 H33C 109.2 . . ?
C333 C332 H33D 109.2 . . ?
C331 C332 H33D 109.2 . . ?
H33C C332 H33D 107.9 . . ?
C332 C333 C334 111.2(9) . . ?
C332 C333 H33E 109.4 . . ?
C334 C333 H33E 109.4 . . ?
C332 C333 H33F 109.4 . . ?
C334 C333 H33F 109.4 . . ?
H33E C333 H33F 108.0 . . ?
C333 C334 H33G 109.5 . . ?
C333 C334 H33H 109.5 . . ?
H33G C334 H33H 109.5 . . ?
C333 C334 H33I 109.5 . . ?
H33G C334 H33I 109.5 . . ?
H33H C334 H33I 109.5 . . ?
N3 C341 C342 116.7(6) . . ?
N3 C341 H34A 108.1 . . ?
C342 C341 H34A 108.1 . . ?
N3 C341 H34B 108.1 . . ?
C342 C341 H34B 108.1 . . ?
H34A C341 H34B 107.3 . . ?
C341 C342 C343 110.8(7) . . ?
C341 C342 H34C 109.5 . . ?
C343 C342 H34C 109.5 . . ?
C341 C342 H34D 109.5 . . ?
C343 C342 H34D 109.5 . . ?
H34C C342 H34D 108.1 . . ?
C344 C343 C342 114.3(8) . . ?
C344 C343 H34E 108.7 . . ?
C342 C343 H34E 108.7 . . ?
C344 C343 H34F 108.7 . . ?
C342 C343 H34F 108.7 . . ?
H34E C343 H34F 107.6 . . ?
C343 C344 H34G 109.5 . . ?
C343 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C343 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?

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
O3 As1 O1 Mo6 -48.3(3) . . . . ?
O2 As1 O1 Mo6 -170.1(2) . . . . ?
O4 As1 O1 Mo6 70.6(3) . . . . ?
O3 As1 O1 Mo1 -172.9(2) . . . . ?
O2 As1 O1 Mo1 65.3(3) . . . . ?
O4 As1 O1 Mo1 -54.0(3) . . . . ?
O1 As1 O2 Mo2 -49.1(3) . . . . ?
O3 As1 O2 Mo2 -170.7(2) . . . . ?
O4 As1 O2 Mo2 70.3(3) . . . . ?
O1 As1 O2 Mo3 -172.4(2) . . . . ?
O3 As1 O2 Mo3 65.9(3) . . . . ?
O4 As1 O2 Mo3 -53.1(3) . . . . ?
O1 As1 O3 Mo4 -169.4(2) . . . . ?
O2 As1 O3 Mo4 -47.8(3) . . . . ?
O4 As1 O3 Mo4 71.5(3) . . . . ?
O1 As1 O3 Mo5 65.9(3) . . . . ?
O2 As1 O3 Mo5 -172.5(2) . . . . ?
O4 As1 O3 Mo5 -53.2(3) . . . . ?
O1 As1 O4 Mo9Y 70.9(4) . . . . ?
O3 As1 O4 Mo9Y -169.3(3) . . . . ?
O2 As1 O4 Mo9Y -49.1(4) . . . . ?
O1 As1 O4 Mo7Y -54.1(3) . . . . ?
O3 As1 O4 Mo7Y 65.7(3) . . . . ?
O2 As1 O4 Mo7Y -174.1(3) . . . . ?
O1 As1 O4 Mo8X 108.0(3) . . . . ?
O3 As1 O4 Mo8X -132.2(2) . . . . ?
O2 As1 O4 Mo8X -12.0(3) . . . . ?
O1 As1 O4 Mo9X -130.5(2) . . . . ?
O3 As1 O4 Mo9X -10.7(3) . . . . ?
O2 As1 O4 Mo9X 109.5(2) . . . . ?
O1 As1 O4 Mo7X -9.9(3) . . . . ?
O3 As1 O4 Mo7X 109.9(2) . . . . ?
O2 As1 O4 Mo7X -129.9(2) . . . . ?
O1 As1 O4 Mo8Y -166.5(3) . . . . ?
O3 As1 O4 Mo8Y -46.7(3) . . . . ?
O2 As1 O4 Mo8Y 73.5(3) . . . . ?
O23 Mo1 O8 Mo2 -144.1(8) . . . . ?
O14 Mo1 O8 Mo2 -37.5(8) . . . . ?
O13 Mo1 O8 Mo2 76.5(9) . . . . ?
N1A Mo1 O8 Mo2 128.5(8) . . . . ?
O1 Mo1 O8 Mo2 49.6(8) . . . . ?
O25 Mo3 O10 Mo4 -146.8(8) . . . . ?
O16 Mo3 O10 Mo4 -40.2(8) . . . . ?
O9 Mo3 O10 Mo4 72.8(10) . . . . ?
N3A Mo3 O10 Mo4 125.4(8) . . . . ?
O2 Mo3 O10 Mo4 46.4(8) . . . . ?
O27 Mo5 O12 Mo6 -154.1(9) . . . . ?
O18 Mo5 O12 Mo6 -47.8(10) . . . . ?
O11 Mo5 O12 Mo6 64.2(11) . . . . ?
N5A Mo5 O12 Mo6 117.7(10) . . . . ?
O3 Mo5 O12 Mo6 39.4(9) . . . . ?
O23 Mo1 O14 Mo7X -142.3(4) . . . . ?
O8 Mo1 O14 Mo7X 112.1(4) . . . . ?
O13 Mo1 O14 Mo7X -41.8(4) . . . . ?
N1A Mo1 O14 Mo7X 14.2(11) . . . . ?
O1 Mo1 O14 Mo7X 30.4(4) . . . . ?
O23 Mo1 O14 Mo9Y 117.0(3) . . . . ?
O8 Mo1 O14 Mo9Y 11.4(3) . . . . ?
O13 Mo1 O14 Mo9Y -142.5(3) . . . . ?
N1A Mo1 O14 Mo9Y -86.5(9) . . . . ?
O1 Mo1 O14 Mo9Y -70.3(3) . . . . ?
O25 Mo3 O16 Mo8X -142.2(4) . . . . ?
O10 Mo3 O16 Mo8X 111.8(4) . . . . ?
O9 Mo3 O16 Mo8X -41.6(4) . . . . ?
N3A Mo3 O16 Mo8X 13.4(11) . . . . ?
O2 Mo3 O16 Mo8X 30.6(4) . . . . ?
O25 Mo3 O16 Mo8Y 108.3(3) . . . . ?
O10 Mo3 O16 Mo8Y 2.3(3) . . . . ?
O9 Mo3 O16 Mo8Y -151.0(3) . . . . ?
N3A Mo3 O16 Mo8Y -96.1(8) . . . . ?
O2 Mo3 O16 Mo8Y -78.8(3) . . . . ?
O27 Mo5 O18 Mo9X -145.2(4) . . . . ?
O12 Mo5 O18 Mo9X 108.9(4) . . . . ?
O11 Mo5 O18 Mo9X -43.7(4) . . . . ?
N5A Mo5 O18 Mo9X 16.6(10) . . . . ?
O3 Mo5 O18 Mo9X 27.8(4) . . . . ?
O27 Mo5 O18 Mo7Y 111.4(3) . . . . ?
O12 Mo5 O18 Mo7Y 5.5(3) . . . . ?
O11 Mo5 O18 Mo7Y -147.1(3) . . . . ?
N5A Mo5 O18 Mo7Y -86.8(8) . . . . ?
O3 Mo5 O18 Mo7Y -75.6(3) . . . . ?
Mo6 O19 Mo7X O29X -122.2(5) . . . . ?
Mo6 O19 Mo7X O22X 131.8(5) . . . . ?
Mo6 O19 Mo7X O20X 27.1(8) . . . . ?
Mo6 O19 Mo7X O14 -22.8(5) . . . . ?
Mo6 O19 Mo7X O4 58.7(5) . . . . ?
Mo2 O15 Mo8X O30X -119.6(5) . . . . ?
Mo2 O15 Mo8X O20X 133.1(4) . . . . ?
Mo2 O15 Mo8X O21X 26.1(8) . . . . ?
Mo2 O15 Mo8X O16 -21.9(4) . . . . ?
Mo2 O15 Mo8X O4 58.4(4) . . . . ?
Mo4 O17 Mo9X O31X -128.0(5) . . . . ?
Mo4 O17 Mo9X O21X 125.5(4) . . . . ?
Mo4 O17 Mo9X O22X 15.5(7) . . . . ?
Mo4 O17 Mo9X O18 -30.1(4) . . . . ?
Mo4 O17 Mo9X O4 52.0(4) . . . . ?
O30X Mo8X O20X Mo7X 168.2(3) . . . . ?
O15 Mo8X O20X Mo7X -83.7(3) . . . . ?
O21X Mo8X O20X Mo7X 72.0(3) . . . . ?
O16 Mo8X O20X Mo7X 19.8(6) . . . . ?
O4 Mo8X O20X Mo7X 0.5(2) . . . . ?
O31X Mo9X O21X Mo8X 167.4(3) . . . . ?
O17 Mo9X O21X Mo8X -83.8(3) . . . . ?
O22X Mo9X O21X Mo8X 70.3(3) . . . . ?
O18 Mo9X O21X Mo8X 20.3(6) . . . . ?
O4 Mo9X O21X Mo8X -0.4(2) . . . . ?
O29X Mo7X O22X Mo9X 167.0(3) . . . . ?
O19 Mo7X O22X Mo9X -85.9(3) . . . . ?
O20X Mo7X O22X Mo9X 68.9(3) . . . . ?
O14 Mo7X O22X Mo9X 15.4(7) . . . . ?
O4 Mo7X O22X Mo9X -2.1(3) . . . . ?
Mo6 O19 Mo7Y O29Y 118.9(4) . . . . ?
Mo6 O19 Mo7Y O22Y -138.0(4) . . . . ?
Mo6 O19 Mo7Y O20Y -54.8(13) . . . . ?
Mo6 O19 Mo7Y O18 11.3(6) . . . . ?
Mo6 O19 Mo7Y O4 -68.1(5) . . . . ?
Mo4 O17 Mo8Y O30Y 119.5(6) . . . . ?
Mo4 O17 Mo8Y O20Y -133.0(5) . . . . ?
Mo4 O17 Mo8Y O21Y -35.7(11) . . . . ?
Mo4 O17 Mo8Y O4 -59.3(6) . . . . ?
Mo4 O17 Mo8Y O16 10.7(6) . . . . ?
Mo2 O15 Mo9Y O31Y 128.3(5) . . . . ?
Mo2 O15 Mo9Y O21Y -125.8(5) . . . . ?
Mo2 O15 Mo9Y O22Y -9.9(11) . . . . ?
Mo2 O15 Mo9Y O4 -48.8(6) . . . . ?
Mo2 O15 Mo9Y O14 29.5(6) . . . . ?
O30Y Mo8Y O20Y Mo7Y -168.3(4) . . . . ?
O17 Mo8Y O20Y Mo7Y 78.8(5) . . . . ?
O21Y Mo8Y O20Y Mo7Y -72.1(4) . . . . ?
O4 Mo8Y O20Y Mo7Y -4.1(3) . . . . ?
O16 Mo8Y O20Y Mo7Y -31.0(7) . . . . ?
O31Y Mo9Y O21Y Mo8Y -167.6(4) . . . . ?
O15 Mo9Y O21Y Mo8Y 86.7(5) . . . . ?
O22Y Mo9Y O21Y Mo8Y -70.5(4) . . . . ?
O4 Mo9Y O21Y Mo8Y -1.2(3) . . . . ?
O14 Mo9Y O21Y Mo8Y -41.4(8) . . . . ?
O29Y Mo7Y O22Y Mo9Y -166.7(4) . . . . ?
O19 Mo7Y O22Y Mo9Y 91.8(5) . . . . ?
O20Y Mo7Y O22Y Mo9Y -68.7(4) . . . . ?
O18 Mo7Y O22Y Mo9Y -28.4(8) . . . . ?
O4 Mo7Y O22Y Mo9Y 4.4(3) . . . . ?
O19 Mo7Y O29Y C2B -49.7(5) . . . 5_666 ?
O22Y Mo7Y O29Y C2B -142.5(5) . . . 5_666 ?
O20Y Mo7Y O29Y C2B 128.1(5) . . . 5_666 ?
O18 Mo7Y O29Y C2B 60.3(5) . . . 5_666 ?
O4 Mo7Y O29Y C2B 168.9(15) . . . 5_666 ?
C3A N1A C1A N2A -1.0(8) . . . . ?
Mo1 N1A C1A N2A -173.3(4) . . . . ?
C2A N2A C1A N1A 1.7(9) . . . . ?
C10A N2A C1A N1A 177.3(7) . . . . ?
C1A N2A C2A C3A -1.6(9) . . . . ?
C10A N2A C2A C3A -177.1(7) . . . . ?
N2A C2A C3A N1A 1.0(10) . . . . ?
C1A N1A C3A C2A 0.0(9) . . . . ?
Mo1 N1A C3A C2A 172.4(5) . . . . ?
C6A N3A C4A N4A -0.1(8) . . . . ?
Mo3 N3A C4A N4A -172.5(5) . . . . ?
C5A N4A C4A N3A -0.1(9) . . . . ?
C11A N4A C4A N3A 179.3(8) . . . . ?
C4A N4A C5A C6A 0.3(9) . . . . ?
C11A N4A C5A C6A -179.2(8) . . . . ?
N4A C5A C6A N3A -0.3(9) . . . . ?
C4A N3A C6A C5A 0.2(8) . . . . ?
Mo3 N3A C6A C5A 172.9(5) . . . . ?
C9A N5A C7A N6A 0.0(8) . . . . ?
Mo5 N5A C7A N6A -173.4(4) . . . . ?
C8A N6A C7A N5A -0.2(9) . . . . ?
C12A N6A C7A N5A -177.2(7) . . . . ?
C7A N6A C8A C9A 0.3(9) . . . . ?
C12A N6A C8A C9A 177.4(7) . . . . ?
N6A C8A C9A N5A -0.3(10) . . . . ?
C7A N5A C9A C8A 0.2(9) . . . . ?
Mo5 N5A C9A C8A 173.8(6) . . . . ?
C2A N2A C10A C13A 116.5(10) . . . . ?
C1A N2A C10A C13A -58.3(11) . . . . ?
C4A N4A C11A C15A -52.6(13) . . . . ?
C5A N4A C11A C15A 126.7(9) . . . . ?
C7A N6A C12A C17A -49.8(11) . . . . ?
C8A N6A C12A C17A 133.7(8) . . . . ?
N2A C10A C13A C14A 112.7(10) . . . . ?
N2A C10A C13A C18A -66.3(10) . . . . ?
C18A C13A C14A C15A -1.4(11) . . . . ?
C10A C13A C14A C15A 179.6(7) . . . . ?
C13A C14A C15A C16A 1.0(11) . . . . ?
C13A C14A C15A C11A 178.7(7) . . . . ?
N4A C11A C15A C14A -70.1(10) . . . . ?
N4A C11A C15A C16A 107.6(9) . . . . ?
C14A C15A C16A C17A -0.1(10) . . . . ?
C11A C15A C16A C17A -177.7(7) . . . . ?
C15A C16A C17A C18A -0.4(10) . . . . ?
C15A C16A C17A C12A 179.2(6) . . . . ?
N6A C12A C17A C16A -71.0(9) . . . . ?
N6A C12A C17A C18A 108.6(8) . . . . ?
C16A C17A C18A C13A 0.0(10) . . . . ?
C12A C17A C18A C13A -179.7(6) . . . . ?
C14A C13A C18A C17A 0.9(10) . . . . ?
C10A C13A C18A C17A 179.9(6) . . . . ?
C131 N1 C111 C112 178.3(8) . . . . ?
C141 N1 C111 C112 -60.6(10) . . . . ?
C121 N1 C111 C112 58.7(10) . . . . ?
N1 C111 C112 C113 171.1(8) . . . . ?
C111 C112 C113 C114 173.4(10) . . . . ?
C131 N1 C121 C122 -55.0(10) . . . . ?
C111 N1 C121 C122 63.3(11) . . . . ?
C141 N1 C121 C122 -174.9(9) . . . . ?
N1 C121 C122 C123 168.2(10) . . . . ?
C121 C122 C123 C124 -179.6(11) . . . . ?
C111 N1 C131 C132 177.5(6) . . . . ?
C141 N1 C131 C132 56.4(8) . . . . ?
C121 N1 C131 C132 -60.7(8) . . . . ?
N1 C131 C132 C133 170.5(7) . . . . ?
C131 C132 C133 C134 176.3(8) . . . . ?
C131 N1 C141 C142 55.5(8) . . . . ?
C111 N1 C141 C142 -63.0(8) . . . . ?
C121 N1 C141 C142 174.1(7) . . . . ?
N1 C141 C142 C143 178.2(7) . . . . ?
C141 C142 C143 C144 173.6(8) . . . . ?
C231 N2 C211 C212 168.7(7) . . . . ?
C221 N2 C211 C212 46.0(9) . . . . ?
C241 N2 C211 C212 -72.3(8) . . . . ?
N2 C211 C212 C213 168.2(6) . . . . ?
C211 C212 C213 C214 170.4(7) . . . . ?
C231 N2 C221 C222 -62.2(9) . . . . ?
C211 N2 C221 C222 58.1(9) . . . . ?
C241 N2 C221 C222 178.4(7) . . . . ?
N2 C221 C222 C223 -163.4(7) . . . . ?
C221 C222 C223 C224 171.5(9) . . . . ?
C211 N2 C231 C232 -176.3(7) . . . . ?
C221 N2 C231 C232 -53.9(9) . . . . ?
C241 N2 C231 C232 64.1(9) . . . . ?
N2 C231 C232 C233 -166.2(8) . . . . ?
C231 C232 C233 C234 -176.5(9) . . . . ?
C231 N2 C241 C242 46.2(10) . . . . ?
C211 N2 C241 C242 -71.7(9) . . . . ?
C221 N2 C241 C242 167.2(8) . . . . ?
N2 C241 C242 C243 163.9(8) . . . . ?
C241 C242 C243 C244 162.4(9) . . . . ?
C321 N3 C311 C312 -51.3(9) . . . . ?
C331 N3 C311 C312 -172.4(7) . . . . ?
C341 N3 C311 C312 67.4(9) . . . . ?
N3 C311 C312 C313 -162.5(9) . . . . ?
C311 C312 C313 C314 88.1(14) . . . . ?
C331 N3 C321 C322 58.9(8) . . . . ?
C341 N3 C321 C322 179.8(6) . . . . ?
C311 N3 C321 C322 -60.0(8) . . . . ?
N3 C321 C322 C323 171.5(7) . . . . ?
C321 C322 C323 C324 179.4(7) . . . . ?
C321 N3 C331 C332 60.1(9) . . . . ?
C341 N3 C331 C332 -58.3(9) . . . . ?
C311 N3 C331 C332 -177.5(7) . . . . ?
N3 C331 C332 C333 166.5(7) . . . . ?
C331 C332 C333 C334 -170.3(7) . . . . ?
C321 N3 C341 C342 -171.4(6) . . . . ?
C331 N3 C341 C342 -50.8(9) . . . . ?
C311 N3 C341 C342 66.6(8) . . . . ?
N3 C341 C342 C343 -176.0(6) . . . . ?
C341 C342 C343 C344 69.1(9) . . . . ?

_refine_diff_density_max         1.952
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.154



