# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_13205_auto
_database_code_depnum_ccdc_archive 'CCDC 2340878'
loop_
_audit_author_name
_audit_author_address
'zhou zhaohui'
;xiamen university
China
;
_audit_update_record             
;
2024-03-17 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2024-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H16 K4 Mo8 N12 O26.875, 7[H2O]'
_chemical_formula_sum            'C24 H33.82 K8 Mo16 N24 O53.85'
_chemical_formula_weight         3367.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Mo K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.36410(10)
_cell_length_b                   24.4988(2)
_cell_length_c                   25.6724(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.3970(10)
_cell_angle_gamma                90
_cell_volume                     9602.98(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41013
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3760
_cell_measurement_theta_min      3.2070
_shelx_estimated_absorpt_T_max   0.234
_shelx_estimated_absorpt_T_min   0.149
_exptl_absorpt_coefficient_mu    20.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6402
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65412
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.776
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00 -70.00   0.50    4.20    --  -41.99 139.00 -60.00   54
  2  ω   -115.00 -74.00   0.50    4.20    --  -41.99-131.00  54.00   82
  3  ω   -101.00 -75.00   0.50    4.20    --  -41.99-139.00-120.00   52
  4  ω     49.00 104.00   0.50    4.20    --   41.99-139.00-120.00  110
  5  ω   -132.00 -62.00   0.50   16.00    --  -96.00-139.00-120.00  140
  6  ω    -84.00 -59.00   0.50   16.00    --  -96.00 131.00 124.00   50
  7  ω     48.00  83.00   0.50   16.00    --  114.53-131.00  54.00   70
  8  ω     94.00 120.00   0.50   16.00    --  114.53 139.00 -60.00   52
  9  ω     50.00 126.00   0.50   16.00    --  114.53-139.00-120.00  152
 10  ω     94.00 121.00   0.50   16.00    --  114.53-131.00  54.00   54
 11  ω    -36.00  29.00   0.50    4.20    --  -41.99  38.00  60.00  130
 12  ω    -27.00  40.00   0.50    4.20    --  -41.99  19.00 -30.00  134
 13  ω    -24.00   1.00   0.50    4.20    --  -41.99  19.00 120.00   50
 14  ω     43.00  68.00   0.50    4.20    --   41.99-131.00  54.00   50
 15  ω   -172.00 -79.00   0.50   16.00    --  -96.00 -45.00  90.00  186
 16  ω    -48.00 -19.00   0.50   16.00    --  -96.00  45.00 -60.00   58
 17  ω    -51.00 -20.00   0.50   16.00    --  -96.00  45.00-120.00   62
 18  ω    -55.00 -29.00   0.50   16.00    --  -96.00  61.00 -30.00   52
 19  ω    -68.00 -23.00   0.50   16.00    --  -96.00 125.00-150.00   90
 20  ω    -51.00 -26.00   0.50   16.00    --  -96.00  45.00 -30.00   50
 21  ω     42.00  68.00   0.50   16.00    --  114.53 -61.00-120.00   52
 22  ω     93.00 169.00   0.50   16.00    --  114.53 125.00-180.00  152
 23  ω     42.00  70.00   0.50   16.00    --  114.53 -61.00  90.00   56
 24  ω     43.00  68.00   0.50   16.00    --  114.53 -61.00-180.00   50
 25  ω     95.00 178.00   0.50   16.00    --  114.53 125.00  90.00  166
 26  ω     77.00 103.00   0.50   16.00    --  114.53 -77.00-150.00   52
 27  ω     69.00  94.00   0.50   16.00    --  114.53 -95.00  60.00   50
 28  ω     48.00 116.00   0.50   16.00    --  114.53-125.00 -90.00  136
 29  ω     59.00  84.00   0.50   16.00    --  114.53 -77.00-180.00   50
 30  ω     46.00  71.00   0.50   16.00    --  114.53 -77.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0820282000
_diffrn_orient_matrix_UB_12      0.0005398000
_diffrn_orient_matrix_UB_13      0.0404348000
_diffrn_orient_matrix_UB_21      -0.0023562000
_diffrn_orient_matrix_UB_22      0.0628494000
_diffrn_orient_matrix_UB_23      0.0009757000
_diffrn_orient_matrix_UB_31      -0.0586763000
_diffrn_orient_matrix_UB_32      -0.0018046000
_diffrn_orient_matrix_UB_33      0.0448626000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17701
_reflns_number_total             19500
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.433
_refine_diff_density_min         -2.570
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1229
_refine_ls_number_reflns         19500
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+105.5086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 K5-H5A \\sim K5-H5B
 with sigma of 0.02
 K15-O01M \\sim K7-O01M
 with sigma of 0.02
3. Rigid bond restraints
 K4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O7 \\sim O3 \\sim O5 \\sim O9: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
O5A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
K7 \\sim K15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O01O \\sim K4B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
K4A \\sim K4B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O4 \\sim O6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O5A \\sim O18: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
K5 \\sim K19: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(K4B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O5A, K6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O5A, O18, K6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O01M, K15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 K7, O01M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 K4A, K4B, O01O
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O4, O6, K6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O01W, K19, K5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(K1)=Sof(O4)=1-FVAR(1)
 Sof(K2)=Sof(O3)=Sof(O6)=Sof(O18)=FVAR(1)
 Sof(K4B)=1-FVAR(2)
 Sof(K4A)=Sof(O5A)=Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(2)
 Sof(O7)=Sof(H7A)=Sof(H7B)=FVAR(3)
 Fixed Sof: K3(0.5) O2(0.5) K5(0.75) K7(0.8) K6(0.5) K15(0.2) K19(0.25)
7.a Riding coordinates:
 O5(H5A,H5B), O7(H7A,H7B)
7.b Aromatic/amide H refined with riding coordinates:
 C02U(H02U), C02X(H02X), C030(H030), C032(H032), C033(H033), C034(H034),
 C035(H035), C038(H038), C03A(H03E), C03D(H03H), C03F(H03I), C03H(H03J),
 C03J(H03K), C03L(H03L), C03M(H03M), C03N(H03N)
7.c X=CH2 refined with riding coordinates:
 N02N(H02A,H02B), N02O(H02C,H02D), N02R(H02E,H02F), N02T(H02G,H02H), N02W(H02I,
 H02J), N031(H03A,H03B), N037(H03C,H03D), N03C(H03F,H03G)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.19329(3) 0.34300(2) 0.28137(2) 0.02454(10) Uani 1 1 d . . . . .
Mo02 Mo 0.25044(3) 0.36782(2) 0.00975(2) 0.02506(11) Uani 1 1 d . . . . .
Mo03 Mo 0.45548(3) 0.20116(2) 0.20901(2) 0.02472(11) Uani 1 1 d . . . . .
Mo04 Mo 0.15859(3) 0.15445(2) -0.03088(2) 0.02607(11) Uani 1 1 d . . . . .
Mo05 Mo 0.36259(3) 0.09094(2) 0.14678(2) 0.02527(11) Uani 1 1 d . . . . .
Mo06 Mo 0.15859(3) 0.25715(2) -0.05091(2) 0.02611(11) Uani 1 1 d . . . . .
Mo07 Mo 0.12097(3) 0.40438(2) 0.20853(2) 0.02569(11) Uani 1 1 d . . . . .
Mo08 Mo 0.45323(3) 0.30353(2) 0.18791(2) 0.02663(11) Uani 1 1 d . . . . .
Mo09 Mo 0.35412(3) 0.38463(2) 0.09328(2) 0.02644(11) Uani 1 1 d . . . . .
Mo0A Mo 0.25486(3) 0.07337(2) 0.06496(2) 0.02625(11) Uani 1 1 d . . . . .
Mo0B Mo 0.19766(3) 0.20945(2) 0.30677(2) 0.02732(11) Uani 1 1 d . . . . .
Mo0C Mo 0.12322(3) 0.12640(2) 0.26039(2) 0.02776(11) Uani 1 1 d . . . . .
Mo0D Mo -0.00976(3) 0.38496(2) 0.09608(2) 0.02824(11) Uani 1 1 d . . . . .
Mo0E Mo -0.08511(3) 0.30142(2) 0.05048(2) 0.03036(12) Uani 1 1 d . . . . .
Mo0F Mo -0.01329(3) 0.10390(2) 0.14990(2) 0.02994(12) Uani 1 1 d . . . . .
Mo0G Mo -0.08877(3) 0.16615(2) 0.07765(2) 0.03070(12) Uani 1 1 d . . . . .
K00H K 0.26586(9) 0.23210(6) 0.09327(5) 0.0281(3) Uani 1 1 d . . . . .
K00I K 0.09585(9) 0.25117(6) 0.16356(5) 0.0284(3) Uani 1 1 d . . . . .
K00J K 0.30853(11) 0.49258(7) 0.30100(7) 0.0438(4) Uani 1 1 d . . . . .
O00R O 0.1176(3) 0.40758(19) 0.12612(16) 0.0280(9) Uani 1 1 d . . . . .
O00S O 0.2437(3) 0.11836(19) 0.12660(16) 0.0275(9) Uani 1 1 d . . . . .
O00T O 0.2016(3) 0.34289(18) 0.20575(16) 0.0254(9) Uani 1 1 d . . . . .
O00U O 0.1131(3) 0.27117(18) 0.26841(15) 0.0256(9) Uani 1 1 d . . . . .
O00V O 0.3616(3) 0.13938(18) 0.21546(16) 0.0271(9) Uani 1 1 d . . . . .
O00W O 0.2382(3) 0.35013(19) 0.08289(16) 0.0266(9) Uani 1 1 d . . . . .
O00X O 0.0177(3) 0.35027(18) 0.17425(16) 0.0261(9) Uani 1 1 d . . . . .
O00Y O 0.2763(3) 0.14706(18) 0.02260(16) 0.0255(9) Uani 1 1 d . . . . .
O00Z O 0.4080(3) 0.17200(18) 0.13001(16) 0.0253(9) Uani 1 1 d . . . . .
O010 O 0.3570(3) 0.36499(18) 0.17324(17) 0.0274(9) Uani 1 1 d . . . . .
O011 O 0.1241(3) 0.21710(19) 0.00953(16) 0.0263(9) Uani 1 1 d . . . . .
O012 O 0.3582(3) 0.25356(18) 0.19980(16) 0.0260(9) Uani 1 1 d . . . . .
O013 O 0.1160(3) 0.09184(19) 0.18440(17) 0.0304(10) Uani 1 1 d . . . . .
O014 O 0.2747(3) 0.28105(18) -0.00134(16) 0.0253(9) Uani 1 1 d . . . . .
O015 O 0.3762(3) 0.37871(19) 0.02010(17) 0.0293(9) Uani 1 1 d . . . . .
O016 O 0.0357(3) 0.15306(19) 0.10106(17) 0.0287(9) Uani 1 1 d . . . . .
O017 O 0.0189(3) 0.16626(18) 0.21034(16) 0.0273(9) Uani 1 1 d . . . . .
O018 O 0.2049(3) 0.17963(18) 0.23663(16) 0.0262(9) Uani 1 1 d . . . . .
O019 O 0.2769(3) 0.27416(19) 0.28615(16) 0.0274(9) Uani 1 1 d . . . . .
O01A O 0.0389(3) 0.3173(2) 0.07011(16) 0.0292(9) Uani 1 1 d . . . . .
O01B O 0.3819(3) 0.06724(19) 0.07619(17) 0.0289(9) Uani 1 1 d . . . . .
O01C O 0.0860(3) 0.38568(19) 0.27690(16) 0.0293(9) Uani 1 1 d . . . . .
O01D O 0.4042(3) 0.30130(18) 0.10530(17) 0.0272(9) Uani 1 1 d . . . . .
O01E O 0.2266(3) 0.1971(2) -0.07619(17) 0.0306(10) Uani 1 1 d . . . . .
O01F O 0.1297(3) 0.32887(19) -0.01096(17) 0.0286(9) Uani 1 1 d . . . . .
O01G O 0.5366(3) 0.24660(19) 0.17470(18) 0.0298(9) Uani 1 1 d . . . . .
O01H O -0.0689(3) 0.2451(2) 0.11805(16) 0.0292(9) Uani 1 1 d . . . . .
O01I O -0.1286(3) 0.3565(2) 0.09618(17) 0.0337(10) Uani 1 1 d . . . . .
O01J O -0.0476(3) 0.2243(2) 0.02439(16) 0.0286(9) Uani 1 1 d . . . . .
O01K O 0.1318(3) 0.10422(19) 0.03267(16) 0.0279(9) Uani 1 1 d . . . . .
O01M O 0.2077(3) 0.4316(2) 0.00068(18) 0.0336(10) Uani 1 1 d D . . . .
O01N O -0.1305(3) 0.1360(2) 0.14106(18) 0.0356(11) Uani 1 1 d . . . . .
O01O O 0.1850(3) 0.4610(2) 0.21842(18) 0.0351(10) Uani 1 1 d . . . . .
O01P O 0.2158(3) 0.0112(2) 0.08113(18) 0.0347(10) Uani 1 1 d . . . . .
N01R N 0.2611(4) 0.3594(2) -0.0737(2) 0.0281(11) Uani 1 1 d . . . . .
O01S O 0.4921(3) 0.2034(2) 0.27395(18) 0.0337(10) Uani 1 1 d . . . . .
O01T O 0.3508(3) 0.0323(2) 0.18063(18) 0.0345(10) Uani 1 1 d . . . . .
O01U O 0.0676(3) 0.2600(2) -0.09470(18) 0.0381(11) Uani 1 1 d . . . . .
N01V N 0.5033(4) 0.0890(2) 0.1673(2) 0.0299(11) Uani 1 1 d . . . . .
O01W O 0.2736(3) 0.3852(2) 0.30888(18) 0.0332(10) Uani 1 1 d . . . . .
O01Y O -0.0164(4) 0.4296(2) 0.04510(19) 0.0424(12) Uani 1 1 d . . . . .
O01Z O 0.0915(3) 0.1700(2) 0.31813(18) 0.0355(11) Uani 1 1 d . . . . .
O020 O 0.4901(3) 0.3280(2) 0.2481(2) 0.0369(11) Uani 1 1 d . . . . .
N021 N 0.2177(4) 0.0784(2) -0.0549(2) 0.0300(11) Uani 1 1 d . . . . .
O022 O -0.1175(3) 0.1197(2) 0.03002(19) 0.0431(13) Uani 1 1 d . . . . .
N023 N 0.1728(4) 0.2638(2) 0.3709(2) 0.0307(12) Uani 1 1 d . . . . .
O024 O 0.0659(3) 0.1370(2) -0.06934(19) 0.0387(11) Uani 1 1 d . . . . .
N025 N 0.5396(4) 0.1312(2) 0.1977(2) 0.0280(11) Uani 1 1 d . . . . .
O026 O 0.3357(3) 0.4517(2) 0.10255(19) 0.0370(11) Uani 1 1 d . . . . .
O027 O -0.1084(4) 0.3268(2) -0.01116(18) 0.0417(12) Uani 1 1 d . . . . .
N028 N 0.4932(4) 0.3949(2) 0.1124(2) 0.0316(12) Uani 1 1 d . . . . .
O029 O 0.1878(3) 0.0752(2) 0.2879(2) 0.0390(11) Uani 1 1 d . . . . .
N02A N 0.0078(4) 0.0766(2) 0.2679(2) 0.0336(12) Uani 1 1 d . . . . .
N02B N 0.0050(4) 0.4556(2) 0.1953(2) 0.0319(12) Uani 1 1 d . . . . .
O02C O -0.0227(3) 0.0421(2) 0.1195(2) 0.0407(12) Uani 1 1 d . . . . .
N02D N 0.2555(4) 0.0443(2) -0.0156(2) 0.0306(12) Uani 1 1 d . . . . .
N02E N 0.1655(4) 0.3185(2) 0.3588(2) 0.0295(11) Uani 1 1 d . . . . .
O02F O 0.2783(4) 0.1775(2) 0.3466(2) 0.0454(13) Uani 1 1 d . . . . .
N02G N -0.0444(4) 0.4500(2) 0.1480(2) 0.0297(11) Uani 1 1 d . . . . .
N02H N -0.0458(4) 0.0657(2) 0.2225(2) 0.0348(13) Uani 1 1 d . . . . .
N02I N 0.2228(4) 0.3148(2) -0.0990(2) 0.0311(12) Uani 1 1 d . . . . .
N02J N 0.5344(4) 0.3632(2) 0.1521(2) 0.0335(12) Uani 1 1 d . . . . .
N02L N -0.2138(4) 0.2091(3) 0.0640(2) 0.0414(16) Uani 1 1 d . . . . .
N02M N -0.2116(4) 0.2634(3) 0.0500(2) 0.0365(13) Uani 1 1 d . . . . .
N02N N 0.3357(4) 0.4401(3) -0.0938(2) 0.0375(13) Uani 1 1 d . . . . .
H02A H 0.337454 0.451234 -0.061141 0.045 Uiso 1 1 calc R U . . .
H02B H 0.358725 0.460407 -0.117066 0.045 Uiso 1 1 calc R U . . .
N02O N -0.1638(5) 0.4947(3) 0.0990(2) 0.0463(17) Uani 1 1 d . . . . .
H02C H -0.158799 0.473529 0.071788 0.056 Uiso 1 1 calc R U . . .
H02D H -0.204705 0.519986 0.097259 0.056 Uiso 1 1 calc R U . . .
O02Q O 0.4133(5) 0.4503(3) 0.2365(3) 0.0654(19) Uani 1 1 d . . . . .
N02R N 0.0193(5) 0.0513(3) 0.3572(3) 0.0523(18) Uani 1 1 d . . . . .
H02E H 0.064252 0.073245 0.364811 0.063 Uiso 1 1 calc R U . . .
H02F H -0.000488 0.031579 0.381977 0.063 Uiso 1 1 calc R U . . .
N02T N 0.1301(5) 0.4013(3) 0.3995(3) 0.0527(18) Uani 1 1 d . . . . .
H02G H 0.138439 0.419994 0.371223 0.063 Uiso 1 1 calc R U . . .
H02H H 0.114359 0.418183 0.427209 0.063 Uiso 1 1 calc R U . . .
C02U C 0.2813(5) 0.3662(3) -0.1584(3) 0.0386(16) Uani 1 1 d . . . . .
H02U H 0.298970 0.379011 -0.190548 0.046 Uiso 1 1 calc R U . . .
C02V C 0.2963(4) 0.3905(3) -0.1089(3) 0.0299(13) Uani 1 1 d . . . . .
N02W N 0.5327(5) 0.4606(3) 0.0521(3) 0.057(2) Uani 1 1 d . . . . .
H02I H 0.477324 0.465493 0.040160 0.069 Uiso 1 1 calc R U . . .
H02J H 0.573751 0.479344 0.038757 0.069 Uiso 1 1 calc R U . . .
C02X C 0.2349(5) 0.3192(3) -0.1499(3) 0.0377(16) Uani 1 1 d . . . . .
H02X H 0.214467 0.293662 -0.176349 0.045 Uiso 1 1 calc R U . . .
C02Y C -0.0199(5) 0.0477(3) 0.3064(3) 0.0391(16) Uani 1 1 d . . . . .
C030 C 0.6450(5) 0.0707(3) 0.1897(3) 0.0380(16) Uani 1 1 d . . . . .
H030 H 0.700250 0.052859 0.193358 0.046 Uiso 1 1 calc R U . . .
N031 N 0.5499(5) 0.0051(3) 0.1337(3) 0.0550(19) Uani 1 1 d . . . . .
H03A H 0.496253 -0.001968 0.119553 0.066 Uiso 1 1 calc R U . . .
H03B H 0.592321 -0.018331 0.130036 0.066 Uiso 1 1 calc R U . . .
C032 C 0.1553(4) 0.2581(3) 0.4206(2) 0.0352(15) Uani 1 1 d . . . . .
H032 H 0.156726 0.224462 0.439173 0.042 Uiso 1 1 calc R U . . .
C033 C 0.6370(5) 0.4115(3) 0.1178(4) 0.0455(19) Uani 1 1 d . . . . .
H033 H 0.692219 0.425987 0.111653 0.055 Uiso 1 1 calc R U . . .
C034 C 0.6240(4) 0.1201(3) 0.2110(2) 0.0310(14) Uani 1 1 d . . . . .
H034 H 0.663796 0.142726 0.232148 0.037 Uiso 1 1 calc R U . . .
C035 C -0.0291(5) 0.4961(3) 0.2215(3) 0.0413(17) Uani 1 1 d . . . . .
H035 H -0.008344 0.507559 0.256036 0.050 Uiso 1 1 calc R U . . .
C036 C 0.5677(5) 0.0529(3) 0.1615(3) 0.0357(15) Uani 1 1 d . . . . .
N037 N 0.3079(6) -0.0477(3) -0.0085(3) 0.064(2) Uani 1 1 d . . . . .
H03C H 0.327202 -0.043271 0.024846 0.077 Uiso 1 1 calc R U . . .
H03D H 0.314375 -0.079326 -0.023790 0.077 Uiso 1 1 calc R U . . .
C038 C 0.1349(5) 0.3081(4) 0.4411(3) 0.0413(17) Uani 1 1 d . . . . .
H038 H 0.119692 0.315691 0.475228 0.050 Uiso 1 1 calc R U . . .
C039 C -0.1075(5) 0.4883(3) 0.1443(3) 0.0355(15) Uani 1 1 d . . . . .
C03A C 0.6197(5) 0.3734(3) 0.1547(4) 0.0435(18) Uani 1 1 d . . . . .
H03E H 0.662978 0.356709 0.178884 0.052 Uiso 1 1 calc R U . . .
C03B C 0.1417(5) 0.3450(3) 0.4004(3) 0.0364(15) Uani 1 1 d . . . . .
N03C N -0.3163(6) 0.1482(4) 0.0900(4) 0.068(2) Uani 1 1 d . . . . .
H03F H -0.278469 0.121359 0.089312 0.082 Uiso 1 1 calc R U . . .
H03G H -0.369028 0.141725 0.098971 0.082 Uiso 1 1 calc R U . . .
C03D C 0.2377(6) -0.0034(3) -0.0901(3) 0.0450(19) Uani 1 1 d . . . . .
H03H H 0.238522 -0.032368 -0.114659 0.054 Uiso 1 1 calc R U . . .
C03E C 0.5550(5) 0.4239(3) 0.0915(3) 0.0389(16) Uani 1 1 d . . . . .
C03F C -0.1048(5) 0.0293(3) 0.2339(3) 0.0407(17) Uani 1 1 d . . . . .
H03I H -0.149389 0.014398 0.209342 0.049 Uiso 1 1 calc R U . . .
C03H C 0.2070(5) 0.0491(3) -0.0995(3) 0.0401(17) Uani 1 1 d . . . . .
H03J H 0.181951 0.062511 -0.132541 0.048 Uiso 1 1 calc R U . . .
C03I C 0.2672(5) -0.0047(3) -0.0368(3) 0.0389(16) Uani 1 1 d . . . . .
C03J C -0.3441(5) 0.2458(5) 0.0722(3) 0.057(3) Uani 1 1 d . . . . .
H03K H -0.403167 0.249508 0.079348 0.069 Uiso 1 1 calc R U . . .
C03K C -0.2938(5) 0.1991(4) 0.0775(3) 0.049(2) Uani 1 1 d . . . . .
C03L C -0.0921(5) 0.0162(3) 0.2867(3) 0.0435(18) Uani 1 1 d . . . . .
H03L H -0.124828 -0.008597 0.305334 0.052 Uiso 1 1 calc R U . . .
C03M C -0.2917(5) 0.2863(5) 0.0544(3) 0.053(2) Uani 1 1 d . . . . .
H03M H -0.308233 0.323053 0.046624 0.064 Uiso 1 1 calc R U . . .
C03N C -0.1002(6) 0.5187(3) 0.1901(3) 0.0477(19) Uani 1 1 d . . . . .
H03N H -0.135843 0.548437 0.198384 0.057 Uiso 1 1 calc R U . . .
K1 K 0.4551(3) 0.29804(17) 0.33993(11) 0.0688(13) Uani 0.604(6) 1 d . . P A 2
K2 K 0.4308(3) 0.3421(2) 0.35227(16) 0.0516(16) Uani 0.396(6) 1 d . . P A 1
K3 K 0.4414(2) 0.17295(16) 0.38153(13) 0.0458(8) Uani 0.5 1 d . . P A .
K4B K 0.0928(11) 0.5889(6) 0.1796(6) 0.133(4) Uani 0.395(11) 1 d . U P A 2
O2 O 0.4713(9) 0.4257(6) 0.3362(5) 0.070(4) Uani 0.5 1 d . U P A .
K5 K 0.3706(3) 0.40832(16) 0.42548(13) 0.0766(10) Uani 0.75 1 d . U P A 1
K7 K 0.0379(2) 0.44240(19) -0.05124(15) 0.0881(11) Uani 0.8 1 d D U P A 1
K6 K 0.2170(3) 0.51944(14) 0.13614(12) 0.0433(7) Uani 0.5 1 d . . P A .
O1 O 0.3682(4) 0.2909(4) 0.4227(2) 0.082(3) Uani 1 1 d . . . . .
O3 O 0.5131(12) 0.4761(8) 0.4780(8) 0.0379(19) Uani 0.396(6) 1 d . U P A 1
O6 O 0.0998(10) 0.5272(6) 0.0526(5) 0.048(3) Uani 0.396(6) 1 d . U P A 1
K15 K 0.0463(9) 0.4029(6) -0.0731(5) 0.078(3) Uani 0.2 1 d D U P A 2
K4A K 0.1242(3) 0.57614(19) 0.19496(18) 0.0609(13) Uani 0.605(11) 1 d . U P A 1
O5A O 0.2420(9) 0.6067(5) 0.0703(4) 0.064(3) Uani 0.605(11) 1 d . U P A 2
O4 O 0.1233(8) 0.5227(5) 0.1000(4) 0.059(3) Uani 0.604(6) 1 d . U P A 2
O18 O 0.3204(13) 0.6057(7) 0.0801(7) 0.067(5) Uani 0.396(6) 1 d . U P A 1
O5 O 0.5472(6) 0.4728(4) 0.4591(4) 0.0381(19) Uani 0.605(11) 1 d . U P A 2
H5A H 0.532310 0.494487 0.432739 0.057 Uiso 0.605(11) 1 d R U P A 2
H5B H 0.564071 0.442967 0.444749 0.057 Uiso 0.605(11) 1 d R U P A 2
O7 O 0.4906(12) 0.4630(7) 0.4549(8) 0.0379(19) Uani 0.304(15) 1 d . U P B 4
H7A H 0.473637 0.469730 0.485457 0.057 Uiso 0.304(15) 1 d R U P B 4
H7B H 0.499577 0.495000 0.441887 0.057 Uiso 0.304(15) 1 d R U P B 4
O9 O 0.539(10) 0.496(7) 0.490(6) 0.038(2) Uani 0.039(16) 1 d . U . C 3
K19 K 0.4067(14) 0.4339(8) 0.4134(8) 0.135(4) Uani 0.25 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 Mo07 2.5554(7) . ?
Mo01 K00J 4.0766(17) . ?
Mo01 O00T 1.960(4) . ?
Mo01 O00U 2.153(4) . ?
Mo01 O019 2.115(5) . ?
Mo01 O01C 1.944(5) . ?
Mo01 O01W 1.702(5) . ?
Mo01 N02E 2.165(5) . ?
Mo01 K2 3.892(5) . ?
Mo02 Mo09 2.5582(7) . ?
Mo02 O00W 1.956(4) . ?
Mo02 O014 2.183(5) . ?
Mo02 O015 1.940(4) . ?
Mo02 O01F 2.101(4) . ?
Mo02 O01M 1.700(5) . ?
Mo02 N01R 2.177(5) . ?
Mo02 K7 3.913(4) . ?
Mo02 K15 3.689(13) . ?
Mo03 Mo08 2.5652(7) . ?
Mo03 O00V 2.110(4) . ?
Mo03 O00Z 2.197(4) . ?
Mo03 O012 1.965(4) . ?
Mo03 O01G 1.953(4) . ?
Mo03 O01S 1.700(5) . ?
Mo03 N025 2.186(6) . ?
Mo03 K1 4.115(4) . ?
Mo03 K4B 4.095(15) 2_545 ?
Mo04 Mo06 2.5679(8) . ?
Mo04 O00Y 2.153(4) . ?
Mo04 O011 1.958(4) . ?
Mo04 O01E 1.951(4) . ?
Mo04 O01K 2.120(4) . ?
Mo04 N021 2.191(6) . ?
Mo04 O024 1.695(5) . ?
Mo05 Mo0A 2.5616(7) . ?
Mo05 K00J 3.9119(17) 2_545 ?
Mo05 O00S 1.960(5) . ?
Mo05 O00V 2.127(4) . ?
Mo05 O00Z 2.164(4) . ?
Mo05 O01B 1.957(4) . ?
Mo05 O01T 1.699(5) . ?
Mo05 N01V 2.168(5) . ?
Mo05 K4A 4.062(4) 2_545 ?
Mo06 O011 1.958(4) . ?
Mo06 O014 2.154(4) . ?
Mo06 O01E 1.957(5) . ?
Mo06 O01F 2.107(5) . ?
Mo06 O01U 1.694(5) . ?
Mo06 N02I 2.183(6) . ?
Mo06 K3 3.974(3) 4_565 ?
Mo06 K15 3.979(14) . ?
Mo07 O00R 2.112(4) . ?
Mo07 O00T 1.957(4) . ?
Mo07 O00X 2.177(4) . ?
Mo07 O01C 1.946(4) . ?
Mo07 O01O 1.704(5) . ?
Mo07 N02B 2.176(6) . ?
Mo07 K6 3.767(4) . ?
Mo08 O010 2.114(5) . ?
Mo08 O012 1.956(4) . ?
Mo08 O01D 2.171(4) . ?
Mo08 O01G 1.949(5) . ?
Mo08 O020 1.695(5) . ?
Mo08 N02J 2.189(6) . ?
Mo08 K1 3.902(3) . ?
Mo09 O00W 1.962(4) . ?
Mo09 O010 2.104(4) . ?
Mo09 O015 1.952(4) . ?
Mo09 O01D 2.191(5) . ?
Mo09 O026 1.688(5) . ?
Mo09 N028 2.154(5) . ?
Mo0A O00S 1.952(4) . ?
Mo0A O00Y 2.152(4) . ?
Mo0A O01B 1.947(4) . ?
Mo0A O01K 2.118(5) . ?
Mo0A O01P 1.706(5) . ?
Mo0A N02D 2.188(5) . ?
Mo0B Mo0C 2.5617(7) . ?
Mo0B O00U 2.158(4) . ?
Mo0B O018 1.958(4) . ?
Mo0B O019 2.102(4) . ?
Mo0B O01Z 1.945(5) . ?
Mo0B N023 2.184(5) . ?
Mo0B O02F 1.707(5) . ?
Mo0B K3 4.111(4) . ?
Mo0C K00J 3.8341(18) 2_545 ?
Mo0C O013 2.118(4) . ?
Mo0C O017 2.171(4) . ?
Mo0C O018 1.954(4) . ?
Mo0C O01Z 1.934(5) . ?
Mo0C O029 1.703(5) . ?
Mo0C N02A 2.178(6) . ?
Mo0C K4A 4.111(4) 2_545 ?
Mo0D Mo0E 2.5686(8) . ?
Mo0D O00R 2.096(5) . ?
Mo0D O00X 2.177(4) . ?
Mo0D O01A 1.965(5) . ?
Mo0D O01I 1.955(5) . ?
Mo0D O01Y 1.700(5) . ?
Mo0D N02G 2.181(5) . ?
Mo0E O01A 1.954(5) . ?
Mo0E O01H 2.210(5) . ?
Mo0E O01I 1.954(5) . ?
Mo0E O01J 2.106(5) . ?
Mo0E O027 1.701(5) . ?
Mo0E N02M 2.154(6) . ?
Mo0F Mo0G 2.5752(8) . ?
Mo0F O013 2.104(5) . ?
Mo0F O016 1.950(4) . ?
Mo0F O017 2.194(4) . ?
Mo0F O01N 1.954(5) . ?
Mo0F O02C 1.703(5) . ?
Mo0F N02H 2.192(6) . ?
Mo0G O016 1.967(4) . ?
Mo0G O01H 2.199(5) . ?
Mo0G O01J 2.120(4) . ?
Mo0G O01N 1.959(5) . ?
Mo0G O022 1.693(5) . ?
Mo0G N02L 2.184(6) . ?
K00H K00I 3.3686(19) . ?
K00H O00S 2.946(5) . ?
K00H O00W 2.930(5) . ?
K00H O011 2.908(4) . ?
K00H O012 2.984(4) . ?
K00I O00T 2.911(4) . ?
K00I O016 2.979(5) . ?
K00I O018 2.949(5) . ?
K00I O01A 2.946(5) . ?
K00J O013 2.702(5) 2 ?
K00J O01O 2.792(5) . ?
K00J O01P 3.124(5) 2 ?
K00J O01T 2.724(5) 2 ?
K00J O01W 2.698(5) . ?
K00J O029 3.056(6) 2 ?
K00J O02Q 2.645(7) . ?
K00J O2 3.042(13) . ?
K00J K5 3.835(4) . ?
K00J K19 3.42(2) . ?
O00R K6 3.134(6) . ?
O00V K4B 2.976(16) 2_545 ?
O00V K4A 2.761(6) 2_545 ?
O019 K1 2.984(6) . ?
O019 K2 3.217(6) . ?
O01F K7 3.235(6) . ?
O01F K15 2.649(15) . ?
O01M K7 2.806(6) . ?
O01M K15 3.030(13) . ?
O01O K6 2.643(6) . ?
O01O K4A 3.011(7) . ?
O01P K5 2.844(6) 2_545 ?
O01P K19 2.68(2) 2_545 ?
N01R N02I 1.369(8) . ?
N01R C02V 1.341(8) . ?
N01R K15 3.469(14) . ?
O01S K1 2.963(6) . ?
O01S K3 3.045(6) . ?
O01S K4B 3.369(16) 2_545 ?
O01T K4A 3.351(7) 2_545 ?
O01U K1 2.680(6) 4_565 ?
O01U K3 2.564(6) 4_565 ?
N01V N025 1.376(8) . ?
N01V C036 1.347(9) . ?
O01W K2 2.753(7) . ?
O01W K5 3.241(6) . ?
O01W K19 3.40(2) . ?
O01Y K7 3.158(7) 3_565 ?
O01Y K7 2.715(6) . ?
O01Y K15 3.349(15) . ?
O020 K1 2.581(6) . ?
O020 K2 2.940(7) . ?
N021 N02D 1.386(8) . ?
N021 C03H 1.345(8) . ?
O022 K5 2.756(6) 4_565 ?
O022 K19 3.33(2) 4_565 ?
N023 N02E 1.377(8) . ?
N023 C032 1.342(8) . ?
O024 K1 3.158(7) 4_565 ?
O024 K2 2.773(7) 4_565 ?
O024 K5 3.188(6) 4_565 ?
O024 K19 2.99(2) 4_565 ?
N025 C034 1.331(8) . ?
O026 K6 2.679(6) . ?
O027 K3 2.940(6) 4_565 ?
N028 N02J 1.378(8) . ?
N028 C03E 1.343(9) . ?
O029 K4B 3.397(19) 2_545 ?
O029 K6 2.678(6) 2_545 ?
O029 K4A 2.873(7) 2_545 ?
N02A N02H 1.376(9) . ?
N02A C02Y 1.325(9) . ?
N02B N02G 1.364(8) . ?
N02B C035 1.337(9) . ?
O02C K19 3.36(2) 2_545 ?
N02D C03I 1.340(9) . ?
N02E C03B 1.334(9) . ?
O02F K3 2.567(7) . ?
O02F K4B 3.064(16) 2_545 ?
O02F K4A 3.147(7) 2_545 ?
N02G C039 1.345(9) . ?
N02H C03F 1.327(9) . ?
N02I C02X 1.346(8) . ?
N02J C03A 1.328(9) . ?
N02L N02M 1.379(10) . ?
N02L C03K 1.336(10) . ?
N02M C03M 1.368(10) . ?
N02N H02A 0.8800 . ?
N02N H02B 0.8800 . ?
N02N C02V 1.392(9) . ?
N02O H02C 0.8800 . ?
N02O H02D 0.8800 . ?
N02O C039 1.380(10) . ?
N02O K7 2.854(8) 3_565 ?
N02O K15 3.203(17) 3_565 ?
N02R H02E 0.8800 . ?
N02R H02F 0.8800 . ?
N02R C02Y 1.377(11) . ?
N02T H02G 0.8800 . ?
N02T H02H 0.8800 . ?
N02T C03B 1.391(11) . ?
C02U H02U 0.9500 . ?
C02U C02V 1.401(10) . ?
C02U C02X 1.384(11) . ?
N02W H02I 0.8800 . ?
N02W H02J 0.8800 . ?
N02W C03E 1.369(11) . ?
C02X H02X 0.9500 . ?
C02Y C03L 1.398(12) . ?
C030 H030 0.9500 . ?
C030 C034 1.381(10) . ?
C030 C036 1.390(10) . ?
N031 H03A 0.8800 . ?
N031 H03B 0.8800 . ?
N031 C036 1.384(10) . ?
C032 H032 0.9500 . ?
C032 C038 1.384(11) . ?
C033 H033 0.9500 . ?
C033 C03A 1.376(12) . ?
C033 C03E 1.394(12) . ?
C034 H034 0.9500 . ?
C035 H035 0.9500 . ?
C035 C03N 1.398(12) . ?
N037 H03C 0.8800 . ?
N037 H03D 0.8800 . ?
N037 C03I 1.388(11) . ?
C038 H038 0.9500 . ?
C038 C03B 1.394(11) . ?
C039 C03N 1.386(11) . ?
C039 K7 3.210(7) 3_565 ?
C039 K15 3.423(17) 3_565 ?
C03A H03E 0.9500 . ?
N03C H03F 0.8800 . ?
N03C H03G 0.8800 . ?
N03C C03K 1.343(13) . ?
C03D H03H 0.9500 . ?
C03D C03H 1.383(12) . ?
C03D C03I 1.392(10) . ?
C03F H03I 0.9500 . ?
C03F C03L 1.388(12) . ?
C03H H03J 0.9500 . ?
C03J H03K 0.9500 . ?
C03J C03K 1.379(14) . ?
C03J C03M 1.388(14) . ?
C03L H03L 0.9500 . ?
C03M H03M 0.9500 . ?
C03N H03N 0.9500 . ?
K1 K3 3.260(6) . ?
K1 O2 3.140(17) . ?
K1 O1 2.637(8) . ?
K1 K19 3.94(2) . ?
K2 K3 4.212(7) . ?
K2 O2 2.192(18) . ?
K2 K5 2.721(6) . ?
K2 O1 2.480(8) . ?
K3 K4B 2.608(17) 2_545 ?
K3 K7 3.549(6) 4_666 ?
K3 O1 3.316(11) . ?
K3 K15 2.645(13) 4_666 ?
K3 K4A 3.171(6) 2_545 ?
K4B K6 2.872(16) . ?
K4B K15 3.28(2) 3_565 ?
O2 K5 2.936(17) . ?
O2 K19 2.32(3) . ?
K5 O1 2.877(11) . ?
K5 O3 2.95(3) . ?
K7 K7 4.115(10) 3_565 ?
K7 O6 2.240(16) 3_565 ?
K7 O6 3.429(14) . ?
K7 K4A 4.240(6) 3_565 ?
K6 O6 2.649(13) . ?
K6 K4A 2.593(5) . ?
K6 O5A 2.778(12) . ?
K6 O4 1.626(13) . ?
K6 O18 3.09(2) . ?
O3 O3 1.70(4) 3_666 ?
K15 O4 3.192(18) 3_565 ?
O5 H5A 0.8702 . ?
O5 H5B 0.8700 . ?
O5 K19 2.53(2) . ?
O7 H7A 0.8698 . ?
O7 H7B 0.8701 . ?
O9 O9 1.4(3) 3_666 ?
K19 H5A 2.4417 . ?
K19 H5B 2.4716 . ?

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
Mo07 Mo01 K00J 73.08(3) . . ?
Mo07 Mo01 K2 130.85(8) . . ?
O00T Mo01 Mo07 49.22(13) . . ?
O00T Mo01 K00J 92.76(13) . . ?
O00T Mo01 O00U 86.86(17) . . ?
O00T Mo01 O019 87.14(17) . . ?
O00T Mo01 N02E 162.0(2) . . ?
O00T Mo01 K2 107.58(14) . . ?
O00U Mo01 Mo07 99.98(11) . . ?
O00U Mo01 K00J 170.81(12) . . ?
O00U Mo01 N02E 75.38(18) . . ?
O00U Mo01 K2 123.94(14) . . ?
O019 Mo01 Mo07 136.33(11) . . ?
O019 Mo01 K00J 117.21(12) . . ?
O019 Mo01 O00U 71.96(17) . . ?
O019 Mo01 N02E 84.62(19) . . ?
O019 Mo01 K2 55.74(14) . . ?
O01C Mo01 Mo07 48.98(13) . . ?
O01C Mo01 K00J 82.96(14) . . ?
O01C Mo01 O00T 95.20(18) . . ?
O01C Mo01 O00U 87.93(18) . . ?
O01C Mo01 O019 159.62(18) . . ?
O01C Mo01 N02E 87.2(2) . . ?
O01C Mo01 K2 140.79(15) . . ?
O01W Mo01 Mo07 100.53(17) . . ?
O01W Mo01 K00J 28.12(17) . . ?
O01W Mo01 O00T 106.7(2) . . ?
O01W Mo01 O00U 159.5(2) . . ?
O01W Mo01 O019 93.0(2) . . ?
O01W Mo01 O01C 105.6(2) . . ?
O01W Mo01 N02E 89.7(2) . . ?
O01W Mo01 K2 37.83(19) . . ?
N02E Mo01 Mo07 136.16(16) . . ?
N02E Mo01 K00J 105.24(15) . . ?
N02E Mo01 K2 80.75(16) . . ?
K2 Mo01 K00J 64.88(9) . . ?
Mo09 Mo02 K7 132.39(7) . . ?
Mo09 Mo02 K15 148.8(2) . . ?
O00W Mo02 Mo09 49.35(13) . . ?
O00W Mo02 O014 86.88(17) . . ?
O00W Mo02 O01F 88.03(17) . . ?
O00W Mo02 N01R 161.7(2) . . ?
O00W Mo02 K7 108.81(14) . . ?
O00W Mo02 K15 116.0(3) . . ?
O014 Mo02 Mo09 99.59(11) . . ?
O014 Mo02 K7 123.35(13) . . ?
O014 Mo02 K15 107.4(2) . . ?
O015 Mo02 Mo09 49.10(13) . . ?
O015 Mo02 O00W 95.73(18) . . ?
O015 Mo02 O014 88.25(18) . . ?
O015 Mo02 O01F 159.26(19) . . ?
O015 Mo02 N01R 87.99(19) . . ?
O015 Mo02 K7 139.89(15) . . ?
O015 Mo02 K15 144.8(3) . . ?
O01F Mo02 Mo09 137.30(12) . . ?
O01F Mo02 O014 71.55(16) . . ?
O01F Mo02 N01R 82.48(18) . . ?
O01F Mo02 K7 55.74(14) . . ?
O01F Mo02 K15 44.8(3) . . ?
O01M Mo02 Mo09 99.32(16) . . ?
O01M Mo02 O00W 105.0(2) . . ?
O01M Mo02 O014 161.07(19) . . ?
O01M Mo02 O015 104.8(2) . . ?
O01M Mo02 O01F 93.8(2) . . ?
O01M Mo02 N01R 91.3(2) . . ?
O01M Mo02 K7 39.10(18) . . ?
O01M Mo02 K15 54.3(3) . . ?
N01R Mo02 Mo09 137.08(14) . . ?
N01R Mo02 O014 75.34(18) . . ?
N01R Mo02 K7 78.52(16) . . ?
N01R Mo02 K15 66.8(3) . . ?
Mo08 Mo03 K1 66.88(5) . . ?
Mo08 Mo03 K4B 143.6(2) . 2_545 ?
O00V Mo03 Mo08 136.44(12) . . ?
O00V Mo03 O00Z 71.32(15) . . ?
O00V Mo03 N025 82.37(19) . . ?
O00V Mo03 K1 106.64(13) . . ?
O00V Mo03 K4B 44.3(3) . 2_545 ?
O00Z Mo03 Mo08 97.34(11) . . ?
O00Z Mo03 K1 155.66(13) . . ?
O00Z Mo03 K4B 111.0(3) . 2_545 ?
O012 Mo03 Mo08 48.98(12) . . ?
O012 Mo03 O00V 87.73(18) . . ?
O012 Mo03 O00Z 86.09(17) . . ?
O012 Mo03 N025 161.78(19) . . ?
O012 Mo03 K1 69.57(13) . . ?
O012 Mo03 K4B 109.2(3) . 2_545 ?
O01G Mo03 Mo08 48.82(14) . . ?
O01G Mo03 O00V 157.02(18) . . ?
O01G Mo03 O00Z 86.09(17) . . ?
O01G Mo03 O012 95.09(18) . . ?
O01G Mo03 N025 88.3(2) . . ?
O01G Mo03 K1 95.66(15) . . ?
O01G Mo03 K4B 150.7(3) . 2_545 ?
O01S Mo03 Mo08 99.80(17) . . ?
O01S Mo03 O00V 95.8(2) . . ?
O01S Mo03 O00Z 162.9(2) . . ?
O01S Mo03 O012 105.1(2) . . ?
O01S Mo03 O01G 105.4(2) . . ?
O01S Mo03 N025 91.1(2) . . ?
O01S Mo03 K1 37.87(17) . . ?
O01S Mo03 K4B 53.4(3) . 2_545 ?
N025 Mo03 Mo08 137.16(14) . . ?
N025 Mo03 O00Z 76.28(18) . . ?
N025 Mo03 K1 127.98(15) . . ?
N025 Mo03 K4B 73.8(3) . 2_545 ?
K4B Mo03 K1 78.5(2) 2_545 . ?
O00Y Mo04 Mo06 101.03(12) . . ?
O00Y Mo04 N021 76.28(18) . . ?
O011 Mo04 Mo06 49.02(13) . . ?
O011 Mo04 O00Y 89.18(17) . . ?
O011 Mo04 O01K 87.71(18) . . ?
O011 Mo04 N021 163.86(19) . . ?
O01E Mo04 Mo06 49.03(14) . . ?
O01E Mo04 O00Y 87.57(17) . . ?
O01E Mo04 O011 95.22(19) . . ?
O01E Mo04 O01K 158.79(18) . . ?
O01E Mo04 N021 91.2(2) . . ?
O01K Mo04 Mo06 136.64(12) . . ?
O01K Mo04 O00Y 71.45(16) . . ?
O01K Mo04 N021 81.09(19) . . ?
N021 Mo04 Mo06 140.12(15) . . ?
O024 Mo04 Mo06 98.56(19) . . ?
O024 Mo04 O00Y 160.4(2) . . ?
O024 Mo04 O011 104.3(2) . . ?
O024 Mo04 O01E 105.0(2) . . ?
O024 Mo04 O01K 94.6(2) . . ?
O024 Mo04 N021 88.3(2) . . ?
Mo0A Mo05 K00J 77.28(3) . 2_545 ?
Mo0A Mo05 K4A 139.54(7) . 2_545 ?
K00J Mo05 K4A 64.07(8) 2_545 2_545 ?
O00S Mo05 Mo0A 48.94(12) . . ?
O00S Mo05 K00J 70.11(13) . 2_545 ?
O00S Mo05 O00V 86.29(17) . . ?
O00S Mo05 O00Z 86.83(17) . . ?
O00S Mo05 N01V 161.1(2) . . ?
O00S Mo05 K4A 103.66(13) . 2_545 ?
O00V Mo05 Mo0A 135.22(12) . . ?
O00V Mo05 K00J 89.56(12) . 2_545 ?
O00V Mo05 O00Z 71.65(16) . . ?
O00V Mo05 N01V 84.85(19) . . ?
O00V Mo05 K4A 39.16(14) . 2_545 ?
O00Z Mo05 Mo0A 100.63(11) . . ?
O00Z Mo05 K00J 151.35(12) . 2_545 ?
O00Z Mo05 N01V 74.55(19) . . ?
O00Z Mo05 K4A 107.43(13) . 2_545 ?
O01B Mo05 Mo0A 48.83(13) . . ?
O01B Mo05 K00J 108.16(14) . 2_545 ?
O01B Mo05 O00S 95.17(18) . . ?
O01B Mo05 O00V 161.66(18) . . ?
O01B Mo05 O00Z 90.15(18) . . ?
O01B Mo05 N01V 88.2(2) . . ?
O01B Mo05 K4A 154.69(15) . 2_545 ?
O01T Mo05 Mo0A 100.44(16) . . ?
O01T Mo05 K00J 35.88(17) . 2_545 ?
O01T Mo05 O00S 106.0(2) . . ?
O01T Mo05 O00V 92.1(2) . . ?
O01T Mo05 O00Z 158.9(2) . . ?
O01T Mo05 O01B 105.0(2) . . ?
O01T Mo05 N01V 91.0(2) . . ?
O01T Mo05 K4A 53.78(17) . 2_545 ?
N01V Mo05 Mo0A 136.99(15) . . ?
N01V Mo05 K00J 126.39(15) . 2_545 ?
N01V Mo05 K4A 79.50(16) . 2_545 ?
Mo04 Mo06 K3 119.40(6) . 4_565 ?
Mo04 Mo06 K15 153.9(2) . . ?
O011 Mo06 Mo04 49.03(13) . . ?
O011 Mo06 O014 86.99(16) . . ?
O011 Mo06 O01F 86.67(18) . . ?
O011 Mo06 N02I 162.09(19) . . ?
O011 Mo06 K3 105.88(14) . 4_565 ?
O011 Mo06 K15 114.3(3) . . ?
O014 Mo06 Mo04 99.59(12) . . ?
O014 Mo06 N02I 76.16(18) . . ?
O014 Mo06 K3 137.81(14) . 4_565 ?
O014 Mo06 K15 99.1(2) . . ?
O01E Mo06 Mo04 48.81(13) . . ?
O01E Mo06 O011 95.02(18) . . ?
O01E Mo06 O014 87.86(18) . . ?
O01E Mo06 O01F 159.71(18) . . ?
O01E Mo06 N02I 90.4(2) . . ?
O01E Mo06 K3 129.26(14) . 4_565 ?
O01E Mo06 K15 150.0(2) . . ?
O01F Mo06 Mo04 135.64(12) . . ?
O01F Mo06 O014 72.02(17) . . ?
O01F Mo06 N02I 82.43(19) . . ?
O01F Mo06 K3 68.95(13) . 4_565 ?
O01F Mo06 K15 37.8(2) . . ?
O01U Mo06 Mo04 98.89(19) . . ?
O01U Mo06 O011 105.7(2) . . ?
O01U Mo06 O014 161.5(2) . . ?
O01U Mo06 O01E 104.0(2) . . ?
O01U Mo06 O01F 94.9(2) . . ?
O01U Mo06 N02I 89.4(2) . . ?
O01U Mo06 K3 26.15(19) . 4_565 ?
O01U Mo06 K15 63.6(3) . . ?
N02I Mo06 Mo04 139.25(16) . . ?
N02I Mo06 K3 83.40(16) . 4_565 ?
N02I Mo06 K15 63.5(3) . . ?
K3 Mo06 K15 38.85(19) 4_565 . ?
Mo01 Mo07 K6 129.73(6) . . ?
O00R Mo07 Mo01 135.66(13) . . ?
O00R Mo07 O00X 71.47(16) . . ?
O00R Mo07 N02B 83.89(19) . . ?
O00R Mo07 K6 56.31(13) . . ?
O00T Mo07 Mo01 49.32(12) . . ?
O00T Mo07 O00R 86.40(17) . . ?
O00T Mo07 O00X 87.28(17) . . ?
O00T Mo07 N02B 161.7(2) . . ?
O00T Mo07 K6 105.89(13) . . ?
O00X Mo07 Mo01 100.10(12) . . ?
O00X Mo07 K6 124.35(12) . . ?
O01C Mo07 Mo01 48.90(14) . . ?
O01C Mo07 O00R 159.00(18) . . ?
O01C Mo07 O00T 95.22(18) . . ?
O01C Mo07 O00X 87.67(17) . . ?
O01C Mo07 N02B 88.5(2) . . ?
O01C Mo07 K6 141.59(14) . . ?
O01O Mo07 Mo01 99.98(17) . . ?
O01O Mo07 O00R 93.9(2) . . ?
O01O Mo07 O00T 105.9(2) . . ?
O01O Mo07 O00X 159.9(2) . . ?
O01O Mo07 O01C 105.7(2) . . ?
O01O Mo07 N02B 90.2(2) . . ?
O01O Mo07 K6 38.05(17) . . ?
N02B Mo07 Mo01 137.38(15) . . ?
N02B Mo07 O00X 74.98(19) . . ?
N02B Mo07 K6 81.37(16) . . ?
Mo03 Mo08 K1 75.92(6) . . ?
O010 Mo08 Mo03 136.61(12) . . ?
O010 Mo08 O01D 71.58(16) . . ?
O010 Mo08 N02J 82.50(19) . . ?
O010 Mo08 K1 97.45(13) . . ?
O012 Mo08 Mo03 49.29(13) . . ?
O012 Mo08 O010 87.38(18) . . ?
O012 Mo08 O01D 87.29(17) . . ?
O012 Mo08 N02J 162.5(2) . . ?
O012 Mo08 K1 75.20(14) . . ?
O01D Mo08 Mo03 100.18(12) . . ?
O01D Mo08 N02J 76.02(19) . . ?
O01D Mo08 K1 159.93(13) . . ?
O01G Mo08 Mo03 48.95(13) . . ?
O01G Mo08 O010 159.85(18) . . ?
O01G Mo08 O012 95.50(18) . . ?
O01G Mo08 O01D 88.59(18) . . ?
O01G Mo08 N02J 89.3(2) . . ?
O01G Mo08 K1 102.57(15) . . ?
O020 Mo08 Mo03 99.05(18) . . ?
O020 Mo08 O010 93.8(2) . . ?
O020 Mo08 O012 105.0(2) . . ?
O020 Mo08 O01D 160.8(2) . . ?
O020 Mo08 O01G 104.6(2) . . ?
O020 Mo08 N02J 90.0(2) . . ?
O020 Mo08 K1 30.19(19) . . ?
N02J Mo08 Mo03 138.28(16) . . ?
N02J Mo08 K1 120.15(17) . . ?
O00W Mo09 Mo02 49.14(12) . . ?
O00W Mo09 O010 87.40(17) . . ?
O00W Mo09 O01D 85.23(17) . . ?
O00W Mo09 N028 160.7(2) . . ?
O010 Mo09 Mo02 136.44(12) . . ?
O010 Mo09 O01D 71.37(16) . . ?
O010 Mo09 N028 83.77(19) . . ?
O015 Mo09 Mo02 48.69(13) . . ?
O015 Mo09 O00W 95.15(18) . . ?
O015 Mo09 O010 159.27(19) . . ?
O015 Mo09 O01D 88.30(18) . . ?
O015 Mo09 N028 87.3(2) . . ?
O01D Mo09 Mo02 98.28(11) . . ?
O026 Mo09 Mo02 100.14(17) . . ?
O026 Mo09 O00W 105.9(2) . . ?
O026 Mo09 O010 94.1(2) . . ?
O026 Mo09 O015 104.9(2) . . ?
O026 Mo09 O01D 161.5(2) . . ?
O026 Mo09 N028 91.8(2) . . ?
N028 Mo09 Mo02 136.01(15) . . ?
N028 Mo09 O01D 75.72(19) . . ?
O00S Mo0A Mo05 49.24(13) . . ?
O00S Mo0A O00Y 88.18(17) . . ?
O00S Mo0A O01K 87.76(18) . . ?
O00S Mo0A N02D 163.7(2) . . ?
O00Y Mo0A Mo05 98.74(11) . . ?
O00Y Mo0A N02D 77.16(19) . . ?
O01B Mo0A Mo05 49.16(13) . . ?
O01B Mo0A O00S 95.76(18) . . ?
O01B Mo0A O00Y 86.10(18) . . ?
O01B Mo0A O01K 157.25(18) . . ?
O01B Mo0A N02D 90.3(2) . . ?
O01K Mo0A Mo05 136.74(12) . . ?
O01K Mo0A O00Y 71.52(16) . . ?
O01K Mo0A N02D 81.01(19) . . ?
O01P Mo0A Mo05 99.40(16) . . ?
O01P Mo0A O00S 104.0(2) . . ?
O01P Mo0A O00Y 161.9(2) . . ?
O01P Mo0A O01B 105.6(2) . . ?
O01P Mo0A O01K 95.3(2) . . ?
O01P Mo0A N02D 88.8(2) . . ?
N02D Mo0A Mo05 139.38(15) . . ?
Mo0C Mo0B K3 112.36(5) . . ?
O00U Mo0B Mo0C 97.44(11) . . ?
O00U Mo0B N023 76.69(19) . . ?
O00U Mo0B K3 146.71(13) . . ?
O018 Mo0B Mo0C 49.01(13) . . ?
O018 Mo0B O00U 86.24(17) . . ?
O018 Mo0B O019 87.49(17) . . ?
O018 Mo0B N023 162.4(2) . . ?
O018 Mo0B K3 101.91(13) . . ?
O019 Mo0B Mo0C 136.30(12) . . ?
O019 Mo0B O00U 72.09(17) . . ?
O019 Mo0B N023 83.36(19) . . ?
O019 Mo0B K3 76.05(13) . . ?
O01Z Mo0B Mo0C 48.47(14) . . ?
O01Z Mo0B O00U 86.80(19) . . ?
O01Z Mo0B O018 94.99(19) . . ?
O01Z Mo0B O019 158.6(2) . . ?
O01Z Mo0B N023 88.3(2) . . ?
O01Z Mo0B K3 123.87(16) . . ?
N023 Mo0B Mo0C 136.75(15) . . ?
N023 Mo0B K3 90.42(16) . . ?
O02F Mo0B Mo0C 99.85(19) . . ?
O02F Mo0B O00U 162.7(2) . . ?
O02F Mo0B O018 105.6(2) . . ?
O02F Mo0B O019 95.5(2) . . ?
O02F Mo0B O01Z 104.3(3) . . ?
O02F Mo0B N023 90.2(2) . . ?
O02F Mo0B K3 19.6(2) . . ?
Mo0B Mo0C K00J 137.89(3) . 2_545 ?
Mo0B Mo0C K4A 75.50(8) . 2_545 ?
K00J Mo0C K4A 64.25(8) 2_545 2_545 ?
O013 Mo0C Mo0B 136.09(12) . . ?
O013 Mo0C K00J 42.97(13) . 2_545 ?
O013 Mo0C O017 71.05(18) . . ?
O013 Mo0C N02A 84.14(19) . . ?
O013 Mo0C K4A 95.04(15) . 2_545 ?
O017 Mo0C Mo0B 100.35(12) . . ?
O017 Mo0C K00J 111.04(12) . 2_545 ?
O017 Mo0C N02A 75.5(2) . . ?
O017 Mo0C K4A 155.69(12) . 2_545 ?
O018 Mo0C Mo0B 49.15(12) . . ?
O018 Mo0C K00J 103.18(13) . 2_545 ?
O018 Mo0C O013 87.06(17) . . ?
O018 Mo0C O017 88.40(17) . . ?
O018 Mo0C N02A 163.5(2) . . ?
O018 Mo0C K4A 70.61(14) . 2_545 ?
O01Z Mo0C Mo0B 48.85(15) . . ?
O01Z Mo0C K00J 153.09(15) . 2_545 ?
O01Z Mo0C O013 159.3(2) . . ?
O01Z Mo0C O017 88.43(19) . . ?
O01Z Mo0C O018 95.48(19) . . ?
O01Z Mo0C N02A 88.0(2) . . ?
O01Z Mo0C K4A 105.22(18) . 2_545 ?
O029 Mo0C Mo0B 100.52(18) . . ?
O029 Mo0C K00J 50.77(18) . 2_545 ?
O029 Mo0C O013 93.2(2) . . ?
O029 Mo0C O017 159.1(2) . . ?
O029 Mo0C O018 104.9(2) . . ?
O029 Mo0C O01Z 105.9(2) . . ?
O029 Mo0C N02A 89.6(2) . . ?
O029 Mo0C K4A 34.46(18) . 2_545 ?
N02A Mo0C Mo0B 136.84(15) . . ?
N02A Mo0C K00J 79.63(16) . 2_545 ?
N02A Mo0C K4A 124.07(18) . 2_545 ?
O00R Mo0D Mo0E 137.15(13) . . ?
O00R Mo0D O00X 71.77(16) . . ?
O00R Mo0D N02G 82.14(19) . . ?
O00X Mo0D Mo0E 98.06(12) . . ?
O00X Mo0D N02G 75.94(18) . . ?
O01A Mo0D Mo0E 48.87(13) . . ?
O01A Mo0D O00R 88.47(18) . . ?
O01A Mo0D O00X 86.64(17) . . ?
O01A Mo0D N02G 162.07(19) . . ?
O01I Mo0D Mo0E 48.90(14) . . ?
O01I Mo0D O00R 158.06(18) . . ?
O01I Mo0D O00X 86.82(18) . . ?
O01I Mo0D O01A 95.2(2) . . ?
O01I Mo0D N02G 88.2(2) . . ?
O01Y Mo0D Mo0E 100.18(19) . . ?
O01Y Mo0D O00R 95.0(2) . . ?
O01Y Mo0D O00X 161.8(2) . . ?
O01Y Mo0D O01A 105.9(2) . . ?
O01Y Mo0D O01I 104.8(2) . . ?
O01Y Mo0D N02G 90.2(2) . . ?
N02G Mo0D Mo0E 137.09(15) . . ?
O01A Mo0E Mo0D 49.24(13) . . ?
O01A Mo0E O01H 84.28(17) . . ?
O01A Mo0E O01J 88.11(18) . . ?
O01A Mo0E N02M 160.1(2) . . ?
O01H Mo0E Mo0D 97.73(12) . . ?
O01I Mo0E Mo0D 48.94(14) . . ?
O01I Mo0E O01A 95.54(19) . . ?
O01I Mo0E O01H 88.64(19) . . ?
O01I Mo0E O01J 159.11(19) . . ?
O01I Mo0E N02M 86.2(2) . . ?
O01J Mo0E Mo0D 137.23(12) . . ?
O01J Mo0E O01H 71.22(16) . . ?
O01J Mo0E N02M 83.6(2) . . ?
O027 Mo0E Mo0D 99.8(2) . . ?
O027 Mo0E O01A 105.4(2) . . ?
O027 Mo0E O01H 162.3(2) . . ?
O027 Mo0E O01I 104.8(2) . . ?
O027 Mo0E O01J 93.9(2) . . ?
O027 Mo0E N02M 93.2(3) . . ?
N02M Mo0E Mo0D 135.06(16) . . ?
N02M Mo0E O01H 75.9(2) . . ?
O013 Mo0F Mo0G 135.62(12) . . ?
O013 Mo0F O017 70.86(17) . . ?
O013 Mo0F N02H 82.9(2) . . ?
O016 Mo0F Mo0G 49.17(13) . . ?
O016 Mo0F O013 86.73(18) . . ?
O016 Mo0F O017 87.24(17) . . ?
O016 Mo0F O01N 95.4(2) . . ?
O016 Mo0F N02H 162.1(2) . . ?
O017 Mo0F Mo0G 98.34(12) . . ?
O01N Mo0F Mo0G 48.93(14) . . ?
O01N Mo0F O013 156.90(19) . . ?
O01N Mo0F O017 86.24(18) . . ?
O01N Mo0F N02H 88.7(2) . . ?
O02C Mo0F Mo0G 100.82(19) . . ?
O02C Mo0F O013 95.5(2) . . ?
O02C Mo0F O016 105.9(2) . . ?
O02C Mo0F O017 160.8(2) . . ?
O02C Mo0F O01N 105.9(2) . . ?
O02C Mo0F N02H 89.6(2) . . ?
N02H Mo0F Mo0G 137.59(17) . . ?
N02H Mo0F O017 75.60(19) . . ?
O016 Mo0G Mo0F 48.60(13) . . ?
O016 Mo0G O01H 85.40(17) . . ?
O016 Mo0G O01J 87.51(18) . . ?
O016 Mo0G N02L 159.4(2) . . ?
O01H Mo0G Mo0F 98.80(12) . . ?
O01J Mo0G Mo0F 136.04(12) . . ?
O01J Mo0G O01H 71.18(16) . . ?
O01J Mo0G N02L 83.8(2) . . ?
O01N Mo0G Mo0F 48.76(15) . . ?
O01N Mo0G O016 94.67(19) . . ?
O01N Mo0G O01H 88.89(19) . . ?
O01N Mo0G O01J 159.7(2) . . ?
O01N Mo0G N02L 87.3(2) . . ?
O022 Mo0G Mo0F 100.5(2) . . ?
O022 Mo0G O016 106.1(2) . . ?
O022 Mo0G O01H 160.6(2) . . ?
O022 Mo0G O01J 93.4(2) . . ?
O022 Mo0G O01N 105.3(2) . . ?
O022 Mo0G N02L 93.1(3) . . ?
N02L Mo0G Mo0F 135.94(16) . . ?
N02L Mo0G O01H 74.1(2) . . ?
O00S K00H K00I 81.61(9) . . ?
O00S K00H O012 87.64(12) . . ?
O00W K00H K00I 78.38(9) . . ?
O00W K00H O00S 159.98(13) . . ?
O00W K00H O012 87.64(12) . . ?
O011 K00H K00I 81.49(9) . . ?
O011 K00H O00S 89.66(13) . . ?
O011 K00H O00W 88.19(13) . . ?
O011 K00H O012 160.08(12) . . ?
O012 K00H K00I 78.60(9) . . ?
O00T K00I K00H 82.67(9) . . ?
O00T K00I O016 161.83(12) . . ?
O00T K00I O018 88.17(13) . . ?
O00T K00I O01A 88.94(13) . . ?
O016 K00I K00H 79.16(9) . . ?
O018 K00I K00H 80.74(9) . . ?
O018 K00I O016 89.03(13) . . ?
O01A K00I K00H 79.51(9) . . ?
O01A K00I O016 87.64(13) . . ?
O01A K00I O018 160.24(13) . . ?
Mo0C K00J Mo05 80.74(3) 2 2 ?
Mo0C K00J K5 138.50(9) 2 . ?
O013 K00J Mo05 72.08(10) 2 2 ?
O013 K00J Mo0C 32.29(10) 2 2 ?
O013 K00J O01O 126.82(16) 2 . ?
O013 K00J O01P 80.23(14) 2 2 ?
O013 K00J O01T 91.96(15) 2 2 ?
O013 K00J O029 57.60(14) 2 2 ?
O013 K00J O2 96.8(3) 2 . ?
O013 K00J K5 107.81(13) 2 . ?
O013 K00J K19 96.9(4) 2 . ?
O01O K00J Mo05 90.29(11) . 2 ?
O01O K00J Mo0C 96.81(11) . 2 ?
O01O K00J O01P 129.14(15) . 2 ?
O01O K00J O029 71.57(15) . 2 ?
O01O K00J O2 122.9(3) . . ?
O01O K00J K5 124.64(14) . . ?
O01O K00J K19 136.3(4) . . ?
O01P K00J Mo05 54.59(9) 2 2 ?
O01P K00J Mo0C 109.96(10) 2 2 ?
O01P K00J K5 46.89(10) 2 . ?
O01P K00J K19 48.2(4) 2 . ?
O01T K00J Mo05 21.44(11) 2 2 ?
O01T K00J Mo0C 93.31(11) 2 2 ?
O01T K00J O01O 71.50(15) 2 . ?
O01T K00J O01P 64.73(14) 2 2 ?
O01T K00J O029 89.10(15) 2 2 ?
O01T K00J O2 150.0(3) 2 . ?
O01T K00J K5 101.13(13) 2 . ?
O01T K00J K19 108.9(4) 2 . ?
O01W K00J Mo05 115.38(11) . 2 ?
O01W K00J Mo0C 158.54(12) . 2 ?
O01W K00J O013 162.41(16) . 2 ?
O01W K00J O01O 70.30(15) . . ?
O01W K00J O01P 91.33(15) . 2 ?
O01W K00J O01T 98.39(16) . 2 ?
O01W K00J O029 136.26(15) . 2 ?
O01W K00J O2 67.4(3) . . ?
O01W K00J K5 56.32(12) . . ?
O01W K00J K19 66.4(4) . . ?
O029 K00J Mo05 85.23(10) 2 2 ?
O029 K00J Mo0C 25.57(10) 2 2 ?
O029 K00J O01P 129.88(14) 2 2 ?
O029 K00J K5 162.84(14) 2 . ?
O029 K00J K19 149.9(4) 2 . ?
O02Q K00J Mo05 159.16(18) . 2 ?
O02Q K00J Mo0C 82.17(15) . 2 ?
O02Q K00J O013 99.04(17) . 2 ?
O02Q K00J O01O 79.97(19) . . ?
O02Q K00J O01P 144.1(2) . 2 ?
O02Q K00J O01T 150.4(2) . 2 ?
O02Q K00J O01W 78.77(17) . . ?
O02Q K00J O029 74.24(19) . 2 ?
O02Q K00J O2 55.8(3) . . ?
O02Q K00J K5 101.48(19) . . ?
O02Q K00J K19 97.0(4) . . ?
O2 K00J Mo05 142.3(2) . 2 ?
O2 K00J Mo0C 109.2(3) . 2 ?
O2 K00J O01P 88.5(3) . 2 ?
O2 K00J O029 119.7(3) . 2 ?
O2 K00J K5 48.9(3) . . ?
O2 K00J K19 41.6(5) . . ?
K5 K00J Mo05 99.22(6) . 2 ?
Mo07 O00R K6 89.59(16) . . ?
Mo0D O00R Mo07 106.05(18) . . ?
Mo0D O00R K6 133.5(2) . . ?
Mo05 O00S K00H 105.46(17) . . ?
Mo0A O00S Mo05 81.82(17) . . ?
Mo0A O00S K00H 105.99(17) . . ?
Mo01 O00T K00I 105.92(17) . . ?
Mo07 O00T Mo01 81.46(16) . . ?
Mo07 O00T K00I 106.16(17) . . ?
Mo01 O00U Mo0B 101.38(17) . . ?
Mo03 O00V Mo05 105.48(18) . . ?
Mo03 O00V K4B 106.0(4) . 2_545 ?
Mo03 O00V K4A 118.5(2) . 2_545 ?
Mo05 O00V K4B 119.7(3) . 2_545 ?
Mo05 O00V K4A 111.7(2) . 2_545 ?
K4A O00V K4B 12.6(3) 2_545 2_545 ?
Mo02 O00W Mo09 81.51(16) . . ?
Mo02 O00W K00H 106.11(17) . . ?
Mo09 O00W K00H 107.00(17) . . ?
Mo07 O00X Mo0D 101.10(18) . . ?
Mo0A O00Y Mo04 103.17(17) . . ?
Mo05 O00Z Mo03 101.31(17) . . ?
Mo09 O010 Mo08 105.97(18) . . ?
Mo04 O011 K00H 105.44(17) . . ?
Mo06 O011 Mo04 81.94(16) . . ?
Mo06 O011 K00H 106.03(17) . . ?
Mo03 O012 K00H 105.82(17) . . ?
Mo08 O012 Mo03 81.73(16) . . ?
Mo08 O012 K00H 104.72(16) . . ?
Mo0C O013 K00J 104.74(19) . 2_545 ?
Mo0F O013 Mo0C 106.3(2) . . ?
Mo0F O013 K00J 123.72(19) . 2_545 ?
Mo06 O014 Mo02 101.50(17) . . ?
Mo02 O015 Mo09 82.21(17) . . ?
Mo0F O016 Mo0G 82.23(16) . . ?
Mo0F O016 K00I 105.71(17) . . ?
Mo0G O016 K00I 105.41(18) . . ?
Mo0C O017 Mo0F 101.47(19) . . ?
Mo0B O018 K00I 106.09(17) . . ?
Mo0C O018 Mo0B 81.83(16) . . ?
Mo0C O018 K00I 104.86(17) . . ?
Mo01 O019 K1 112.98(19) . . ?
Mo01 O019 K2 91.35(18) . . ?
Mo0B O019 Mo01 104.56(18) . . ?
Mo0B O019 K1 124.0(2) . . ?
Mo0B O019 K2 132.04(19) . . ?
Mo0D O01A K00I 106.10(16) . . ?
Mo0E O01A Mo0D 81.89(17) . . ?
Mo0E O01A K00I 107.06(18) . . ?
Mo0A O01B Mo05 82.01(17) . . ?
Mo01 O01C Mo07 82.11(16) . . ?
Mo08 O01D Mo09 101.09(18) . . ?
Mo04 O01E Mo06 82.15(17) . . ?
Mo02 O01F Mo06 105.91(19) . . ?
Mo02 O01F K7 91.80(17) . . ?
Mo02 O01F K15 101.3(3) . . ?
Mo06 O01F K7 132.02(19) . . ?
Mo06 O01F K15 113.1(3) . . ?
Mo08 O01G Mo03 82.22(17) . . ?
Mo0G O01H Mo0E 100.46(17) . . ?
Mo0E O01I Mo0D 82.15(17) . . ?
Mo0E O01J Mo0G 106.61(18) . . ?
Mo0A O01K Mo04 105.49(18) . . ?
Mo02 O01M K7 118.4(3) . . ?
Mo02 O01M K15 98.6(3) . . ?
Mo0F O01N Mo0G 82.30(17) . . ?
Mo07 O01O K00J 132.2(2) . . ?
Mo07 O01O K6 118.5(2) . . ?
Mo07 O01O K4A 124.9(3) . . ?
K00J O01O K4A 93.55(17) . . ?
K6 O01O K00J 106.60(19) . . ?
K6 O01O K4A 54.12(14) . . ?
Mo0A O01P K00J 116.7(2) . 2_545 ?
Mo0A O01P K5 162.1(3) . 2_545 ?
Mo0A O01P K19 155.5(6) . 2_545 ?
K5 O01P K00J 79.81(14) 2_545 2_545 ?
Mo02 N01R K15 77.9(3) . . ?
N02I N01R Mo02 117.8(4) . . ?
N02I N01R K15 83.6(4) . . ?
C02V N01R Mo02 133.6(5) . . ?
C02V N01R N02I 108.6(5) . . ?
C02V N01R K15 106.5(5) . . ?
Mo03 O01S K1 121.5(2) . . ?
Mo03 O01S K3 142.3(2) . . ?
Mo03 O01S K4B 102.7(4) . 2_545 ?
K1 O01S K3 65.70(14) . . ?
K3 O01S K4B 47.6(3) . 2_545 ?
Mo05 O01T K00J 122.7(2) . 2_545 ?
Mo05 O01T K4A 102.1(2) . 2_545 ?
K00J O01T K4A 87.67(15) 2_545 2_545 ?
Mo06 O01U K1 145.2(3) . 4_565 ?
Mo06 O01U K3 136.9(3) . 4_565 ?
K3 O01U K1 76.84(19) 4_565 4_565 ?
N025 N01V Mo05 116.8(4) . . ?
C036 N01V Mo05 135.4(5) . . ?
C036 N01V N025 107.4(5) . . ?
Mo01 O01W K00J 134.6(3) . . ?
Mo01 O01W K2 119.9(3) . . ?
Mo01 O01W K5 136.6(2) . . ?
Mo01 O01W K19 152.2(4) . . ?
K00J O01W K2 103.4(2) . . ?
K00J O01W K5 79.85(14) . . ?
K00J O01W K19 67.1(3) . . ?
K2 O01W K5 53.23(15) . . ?
Mo0D O01Y K7 141.0(3) . . ?
Mo0D O01Y K7 126.7(2) . 3_565 ?
Mo0D O01Y K15 124.9(4) . . ?
K7 O01Y K7 88.6(2) . 3_565 ?
Mo0C O01Z Mo0B 82.67(18) . . ?
Mo08 O020 K1 130.5(3) . . ?
Mo08 O020 K2 139.9(3) . . ?
N02D N021 Mo04 117.4(4) . . ?
C03H N021 Mo04 132.7(5) . . ?
C03H N021 N02D 107.5(6) . . ?
Mo0G O022 K5 148.7(3) . 4_565 ?
Mo0G O022 K19 150.3(4) . 4_565 ?
K5 O022 K19 13.5(4) 4_565 4_565 ?
N02E N023 Mo0B 116.2(4) . . ?
C032 N023 Mo0B 136.4(5) . . ?
C032 N023 N02E 107.2(6) . . ?
Mo04 O024 K1 130.7(3) . 4_565 ?
Mo04 O024 K2 152.8(3) . 4_565 ?
Mo04 O024 K5 146.9(3) . 4_565 ?
Mo04 O024 K19 148.5(5) . 4_565 ?
K2 O024 K1 22.09(13) 4_565 4_565 ?
K2 O024 K5 53.77(16) 4_565 4_565 ?
K2 O024 K19 57.7(5) 4_565 4_565 ?
N01V N025 Mo03 117.1(4) . . ?
C034 N025 Mo03 134.4(5) . . ?
C034 N025 N01V 108.3(5) . . ?
Mo09 O026 K6 141.2(3) . . ?
Mo0E O027 K3 145.4(3) . 4_565 ?
N02J N028 Mo09 117.7(4) . . ?
C03E N028 Mo09 134.3(5) . . ?
C03E N028 N02J 107.8(6) . . ?
Mo0C O029 K00J 103.7(2) . 2_545 ?
Mo0C O029 K4B 123.1(3) . 2_545 ?
Mo0C O029 K6 157.4(3) . 2_545 ?
Mo0C O029 K4A 126.0(3) . 2_545 ?
K00J O029 K4B 98.5(3) 2_545 2_545 ?
K6 O029 K00J 98.73(17) 2_545 2_545 ?
K6 O029 K4B 54.9(3) 2_545 2_545 ?
K6 O029 K4A 55.56(15) 2_545 2_545 ?
K4A O029 K00J 91.01(18) 2_545 2_545 ?
K4A O029 K4B 7.5(3) 2_545 2_545 ?
N02H N02A Mo0C 116.8(4) . . ?
C02Y N02A Mo0C 134.3(5) . . ?
C02Y N02A N02H 108.4(6) . . ?
N02G N02B Mo07 116.4(4) . . ?
C035 N02B Mo07 135.1(5) . . ?
C035 N02B N02G 108.3(6) . . ?
Mo0F O02C K19 142.9(4) . 2_545 ?
N021 N02D Mo0A 116.5(4) . . ?
C03I N02D Mo0A 133.7(5) . . ?
C03I N02D N021 107.9(5) . . ?
N023 N02E Mo01 117.2(4) . . ?
C03B N02E Mo01 134.4(5) . . ?
C03B N02E N023 108.5(5) . . ?
Mo0B O02F K3 147.6(3) . . ?
Mo0B O02F K4B 129.6(4) . 2_545 ?
Mo0B O02F K4A 120.0(3) . 2_545 ?
K3 O02F K4B 54.3(4) . 2_545 ?
K3 O02F K4A 66.50(18) . 2_545 ?
N02B N02G Mo0D 117.9(4) . . ?
C039 N02G Mo0D 133.6(5) . . ?
C039 N02G N02B 108.5(5) . . ?
N02A N02H Mo0F 117.7(4) . . ?
C03F N02H Mo0F 134.4(5) . . ?
C03F N02H N02A 107.7(6) . . ?
N01R N02I Mo06 116.5(4) . . ?
C02X N02I Mo06 136.1(5) . . ?
C02X N02I N01R 107.4(6) . . ?
N028 N02J Mo08 116.8(4) . . ?
C03A N02J Mo08 135.2(5) . . ?
C03A N02J N028 107.5(6) . . ?
N02M N02L Mo0G 117.4(4) . . ?
C03K N02L Mo0G 133.4(7) . . ?
C03K N02L N02M 107.1(7) . . ?
N02L N02M Mo0E 117.6(4) . . ?
C03M N02M Mo0E 129.8(6) . . ?
C03M N02M N02L 109.1(7) . . ?
H02A N02N H02B 120.0 . . ?
C02V N02N H02A 120.0 . . ?
C02V N02N H02B 120.0 . . ?
H02C N02O H02D 120.0 . . ?
C039 N02O H02C 120.0 . . ?
C039 N02O H02D 120.0 . . ?
C039 N02O K7 91.9(5) . 3_565 ?
C039 N02O K15 87.1(5) . 3_565 ?
K7 N02O H02C 81.6 3_565 . ?
K7 N02O H02D 96.5 3_565 . ?
K7 N02O K15 20.5(2) 3_565 3_565 ?
K15 N02O H02C 101.3 3_565 . ?
K15 N02O H02D 81.6 3_565 . ?
H02E N02R H02F 120.0 . . ?
C02Y N02R H02E 120.0 . . ?
C02Y N02R H02F 120.0 . . ?
H02G N02T H02H 120.0 . . ?
C03B N02T H02G 120.0 . . ?
C03B N02T H02H 120.0 . . ?
C02V C02U H02U 127.8 . . ?
C02X C02U H02U 127.8 . . ?
C02X C02U C02V 104.3(6) . . ?
N01R C02V N02N 120.4(6) . . ?
N01R C02V C02U 109.3(6) . . ?
N02N C02V C02U 130.2(6) . . ?
H02I N02W H02J 120.0 . . ?
C03E N02W H02I 120.0 . . ?
C03E N02W H02J 120.0 . . ?
N02I C02X C02U 110.4(7) . . ?
N02I C02X H02X 124.8 . . ?
C02U C02X H02X 124.8 . . ?
N02A C02Y N02R 122.0(7) . . ?
N02A C02Y C03L 109.5(7) . . ?
N02R C02Y C03L 128.5(7) . . ?
C034 C030 H030 127.5 . . ?
C034 C030 C036 104.9(6) . . ?
C036 C030 H030 127.5 . . ?
H03A N031 H03B 120.0 . . ?
C036 N031 H03A 120.0 . . ?
C036 N031 H03B 120.0 . . ?
N023 C032 H032 124.9 . . ?
N023 C032 C038 110.2(7) . . ?
C038 C032 H032 124.9 . . ?
C03A C033 H033 127.8 . . ?
C03A C033 C03E 104.4(6) . . ?
C03E C033 H033 127.8 . . ?
N025 C034 C030 110.0(6) . . ?
N025 C034 H034 125.0 . . ?
C030 C034 H034 125.0 . . ?
N02B C035 H035 125.4 . . ?
N02B C035 C03N 109.1(7) . . ?
C03N C035 H035 125.4 . . ?
N01V C036 C030 109.4(6) . . ?
N01V C036 N031 120.5(7) . . ?
N031 C036 C030 130.0(7) . . ?
H03C N037 H03D 120.0 . . ?
C03I N037 H03C 120.0 . . ?
C03I N037 H03D 120.0 . . ?
C032 C038 H038 127.7 . . ?
C032 C038 C03B 104.5(6) . . ?
C03B C038 H038 127.7 . . ?
N02G C039 N02O 121.2(6) . . ?
N02G C039 C03N 109.0(7) . . ?
N02G C039 K7 97.2(4) . 3_565 ?
N02G C039 K15 110.0(5) . 3_565 ?
N02O C039 C03N 129.7(7) . . ?
N02O C039 K7 62.7(4) . 3_565 ?
N02O C039 K15 69.1(5) . 3_565 ?
C03N C039 K7 110.2(5) . 3_565 ?
C03N C039 K15 91.9(5) . 3_565 ?
K7 C039 K15 19.3(2) 3_565 3_565 ?
N02J C03A C033 110.9(7) . . ?
N02J C03A H03E 124.5 . . ?
C033 C03A H03E 124.5 . . ?
N02E C03B N02T 121.0(7) . . ?
N02E C03B C038 109.6(7) . . ?
N02T C03B C038 129.4(7) . . ?
H03F N03C H03G 120.0 . . ?
C03K N03C H03F 120.0 . . ?
C03K N03C H03G 120.0 . . ?
C03H C03D H03H 127.5 . . ?
C03H C03D C03I 105.1(7) . . ?
C03I C03D H03H 127.5 . . ?
N028 C03E N02W 120.8(7) . . ?
N028 C03E C033 109.4(7) . . ?
N02W C03E C033 129.7(7) . . ?
N02H C03F H03I 124.9 . . ?
N02H C03F C03L 110.2(7) . . ?
C03L C03F H03I 124.9 . . ?
N021 C03H C03D 109.9(7) . . ?
N021 C03H H03J 125.0 . . ?
C03D C03H H03J 125.0 . . ?
N02D C03I N037 122.7(7) . . ?
N02D C03I C03D 109.6(7) . . ?
N037 C03I C03D 127.7(7) . . ?
C03K C03J H03K 126.7 . . ?
C03K C03J C03M 106.6(8) . . ?
C03M C03J H03K 126.7 . . ?
N02L C03K N03C 120.1(9) . . ?
N02L C03K C03J 110.1(8) . . ?
N03C C03K C03J 129.6(8) . . ?
C02Y C03L H03L 127.9 . . ?
C03F C03L C02Y 104.1(6) . . ?
C03F C03L H03L 127.9 . . ?
N02M C03M C03J 107.1(9) . . ?
N02M C03M H03M 126.5 . . ?
C03J C03M H03M 126.5 . . ?
C035 C03N H03N 127.4 . . ?
C039 C03N C035 105.1(7) . . ?
C039 C03N H03N 127.4 . . ?
Mo08 K1 Mo03 37.20(3) . . ?
Mo08 K1 K19 118.0(3) . . ?
O019 K1 Mo03 66.04(11) . . ?
O019 K1 Mo08 68.90(10) . . ?
O019 K1 O024 146.26(19) . 4_666 ?
O019 K1 K3 82.98(16) . . ?
O019 K1 O2 104.7(3) . . ?
O019 K1 K19 100.1(4) . . ?
O01S K1 Mo03 20.63(9) . . ?
O01S K1 Mo08 55.64(10) . . ?
O01S K1 O019 78.87(16) . . ?
O01S K1 O024 133.92(19) . 4_666 ?
O01S K1 K3 58.37(13) . . ?
O01S K1 O2 137.8(3) . . ?
O01S K1 K19 173.6(3) . . ?
O01U K1 Mo03 98.40(15) 4_666 . ?
O01U K1 Mo08 125.24(16) 4_666 . ?
O01U K1 O019 132.9(2) 4_666 . ?
O01U K1 O01S 77.96(17) 4_666 . ?
O01U K1 O024 63.12(16) 4_666 4_666 ?
O01U K1 K3 49.98(14) 4_666 . ?
O01U K1 O2 120.0(3) 4_666 . ?
O01U K1 K19 106.9(3) 4_666 . ?
O020 K1 Mo03 53.04(13) . . ?
O020 K1 Mo08 19.29(11) . . ?
O020 K1 O019 84.68(16) . . ?
O020 K1 O01S 68.12(17) . . ?
O020 K1 O01U 122.5(2) . 4_666 ?
O020 K1 O024 112.4(2) . 4_666 ?
O020 K1 K3 126.42(19) . . ?
O020 K1 O2 70.4(3) . . ?
O020 K1 O1 158.4(3) . . ?
O020 K1 K19 105.5(3) . . ?
O024 K1 Mo03 147.49(16) 4_666 . ?
O024 K1 Mo08 131.59(17) 4_666 . ?
O024 K1 K3 106.32(13) 4_666 . ?
O024 K1 K19 48.4(3) 4_666 . ?
K3 K1 Mo03 74.42(10) . . ?
K3 K1 Mo08 111.50(12) . . ?
K3 K1 K19 128.0(3) . . ?
O2 K1 Mo03 122.8(3) . . ?
O2 K1 Mo08 85.8(3) . . ?
O2 K1 O024 58.8(2) . 4_666 ?
O2 K1 K3 162.7(3) . . ?
O2 K1 K19 36.1(4) . . ?
O1 K1 Mo03 131.8(3) . . ?
O1 K1 Mo08 149.30(19) . . ?
O1 K1 O019 80.7(2) . . ?
O1 K1 O01S 123.7(3) . . ?
O1 K1 O01U 79.0(2) . 4_666 ?
O1 K1 O024 73.7(2) . 4_666 ?
O1 K1 K3 67.5(2) . . ?
O1 K1 O2 98.0(4) . . ?
O1 K1 K19 62.0(4) . . ?
K19 K1 Mo03 153.7(3) . . ?
Mo01 K2 K00J 59.65(7) . . ?
Mo01 K2 K3 95.99(12) . . ?
O019 K2 Mo01 32.91(9) . . ?
O019 K2 K00J 90.69(13) . . ?
O019 K2 K3 66.19(14) . . ?
O01W K2 Mo01 22.28(11) . . ?
O01W K2 K00J 37.86(12) . . ?
O01W K2 O019 54.90(15) . . ?
O01W K2 O020 91.38(18) . . ?
O01W K2 O024 140.8(3) . 4_666 ?
O01W K2 K3 117.62(19) . . ?
O020 K2 Mo01 86.85(13) . . ?
O020 K2 K00J 89.54(15) . . ?
O020 K2 O019 75.13(16) . . ?
O020 K2 K3 92.08(18) . . ?
O024 K2 Mo01 157.7(2) 4_666 . ?
O024 K2 K00J 109.4(2) 4_666 . ?
O024 K2 O019 157.7(2) 4_666 . ?
O024 K2 O020 113.5(2) 4_666 . ?
O024 K2 K3 92.33(17) 4_666 . ?
K3 K2 K00J 155.47(13) . . ?
O2 K2 Mo01 100.3(3) . . ?
O2 K2 K00J 42.4(4) . . ?
O2 K2 O019 126.3(3) . . ?
O2 K2 O01W 79.7(4) . . ?
O2 K2 O020 79.4(4) . . ?
O2 K2 O024 76.1(3) . 4_666 ?
O2 K2 K3 161.1(4) . . ?
O2 K2 K5 72.5(4) . . ?
O2 K2 O1 138.6(5) . . ?
K5 K2 Mo01 86.96(16) . . ?
K5 K2 K00J 61.82(13) . . ?
K5 K2 O019 112.7(2) . . ?
K5 K2 O01W 72.62(18) . . ?
K5 K2 O020 149.6(2) . . ?
K5 K2 O024 70.94(18) . 4_666 ?
K5 K2 K3 118.20(16) . . ?
O1 K2 Mo01 85.66(19) . . ?
O1 K2 K00J 117.9(3) . . ?
O1 K2 O019 78.5(2) . . ?
O1 K2 O01W 95.4(2) . . ?
O1 K2 O020 142.0(3) . . ?
O1 K2 O024 83.3(2) . 4_666 ?
O1 K2 K3 51.9(3) . . ?
O1 K2 K5 67.0(3) . . ?
Mo06 K3 Mo0B 141.91(11) 4_666 . ?
O01S K3 Mo06 90.15(12) . 4_666 ?
O01S K3 Mo0B 80.52(12) . . ?
O01S K3 K1 55.93(13) . . ?
O01S K3 K7 120.06(15) . 4_666 ?
O01S K3 O1 101.84(18) . . ?
O01S K3 K4A 73.60(13) . 2_545 ?
O01U K3 Mo06 16.93(12) 4_666 4_666 ?
O01U K3 Mo0B 126.69(18) 4_666 . ?
O01U K3 O01S 78.18(16) 4_666 . ?
O01U K3 O027 92.55(17) 4_666 4_666 ?
O01U K3 O02F 137.6(2) 4_666 . ?
O01U K3 K1 53.18(15) 4_666 . ?
O01U K3 K4B 138.3(4) 4_666 2_545 ?
O01U K3 K7 97.48(17) 4_666 4_666 ?
O01U K3 O1 68.90(18) 4_666 . ?
O01U K3 K15 86.4(3) 4_666 4_666 ?
O01U K3 K4A 143.76(18) 4_666 2_545 ?
O027 K3 Mo06 83.32(13) 4_666 4_666 ?
O027 K3 Mo0B 96.80(14) 4_666 . ?
O027 K3 O01S 165.7(2) 4_666 . ?
O027 K3 K1 109.75(17) 4_666 . ?
O027 K3 K7 71.61(15) 4_666 4_666 ?
O027 K3 O1 64.33(17) 4_666 . ?
O027 K3 K4A 118.96(17) 4_666 2_545 ?
O02F K3 Mo06 150.82(19) . 4_666 ?
O02F K3 Mo0B 12.87(13) . . ?
O02F K3 O01S 90.67(19) . . ?
O02F K3 O027 88.91(19) . 4_666 ?
O02F K3 K1 86.63(18) . . ?
O02F K3 K4B 72.6(4) . 2_545 ?
O02F K3 K7 122.89(18) . 4_666 ?
O02F K3 O1 73.80(19) . . ?
O02F K3 K15 135.0(4) . 4_666 ?
O02F K3 K4A 65.55(16) . 2_545 ?
K1 K3 Mo0B 74.41(11) . . ?
K1 K3 O1 47.27(14) . . ?
K4B K3 Mo0B 77.2(4) 2_545 . ?
K4B K3 O01S 72.7(3) 2_545 . ?
K4B K3 K1 124.2(4) 2_545 . ?
K4B K3 O1 145.8(4) 2_545 . ?
K7 K3 Mo06 81.12(9) 4_666 4_666 ?
K7 K3 Mo0B 135.23(11) 4_666 . ?
O1 K3 Mo06 77.49(12) . 4_666 ?
O1 K3 Mo0B 68.63(12) . . ?
O1 K3 K7 132.64(15) . 4_666 ?
K15 K3 Mo0B 146.9(3) 4_666 . ?
K15 K3 O01S 111.5(4) 4_666 . ?
K15 K3 K1 138.3(3) 4_666 . ?
K15 K3 O1 133.2(3) 4_666 . ?
K4A K3 Mo06 141.82(14) 2_545 4_666 ?
K4A K3 Mo0B 70.34(9) 2_545 . ?
K4A K3 K7 78.02(12) 2_545 4_666 ?
K4A K3 O1 138.90(17) 2_545 . ?
Mo03 K4B K00J 92.4(3) 2 . ?
O00V K4B Mo03 29.69(17) 2 2 ?
O00V K4B K00J 63.2(3) 2 . ?
O00V K4B O01S 52.7(3) 2 2 ?
O00V K4B O029 72.1(4) 2 2 ?
O00V K4B O02F 79.2(4) 2 2 ?
O00V K4B K15 142.5(6) 2 3_565 ?
O01S K4B Mo03 23.89(13) 2 2 ?
O01S K4B K00J 116.0(4) 2 . ?
O01S K4B O029 114.1(5) 2 2 ?
O029 K4B Mo03 98.4(4) 2 2 ?
O029 K4B K00J 38.1(2) 2 . ?
O02F K4B Mo03 81.3(3) 2 2 ?
O02F K4B K00J 94.2(4) 2 . ?
O02F K4B O01S 76.9(4) 2 2 ?
O02F K4B O029 58.4(3) 2 2 ?
O02F K4B K15 98.6(5) 2 3_565 ?
K3 K4B Mo03 81.3(4) 2 2 ?
K3 K4B K00J 147.2(5) 2 . ?
K3 K4B O00V 103.2(5) 2 2 ?
K3 K4B O01S 59.7(3) 2 2 ?
K3 K4B O029 110.7(5) 2 2 ?
K3 K4B O02F 53.1(3) 2 2 ?
K3 K4B K6 109.4(5) 2 . ?
K3 K4B K15 51.8(4) 2 3_565 ?
K6 K4B Mo03 148.1(6) . 2 ?
K6 K4B K00J 62.0(3) . . ?
K6 K4B O00V 119.9(6) . 2 ?
K6 K4B O01S 158.6(6) . 2 ?
K6 K4B O029 49.7(3) . 2 ?
K6 K4B O02F 82.0(4) . 2 ?
K6 K4B K15 96.4(5) . 3_565 ?
K15 K4B K00J 153.1(5) 3_565 . ?
K00J O2 K1 118.7(5) . . ?
K2 O2 K00J 108.5(6) . . ?
K2 O2 K5 62.1(4) . . ?
K5 O2 K00J 79.8(4) . . ?
K19 O2 K00J 78.0(6) . . ?
K19 O2 K1 91.0(7) . . ?
O01P K5 K00J 53.30(11) 2 . ?
O01P K5 O01W 86.36(16) 2 . ?
O01P K5 O024 137.9(2) 2 4_666 ?
O01P K5 O2 96.2(3) 2 . ?
O01P K5 O1 151.6(2) 2 . ?
O01P K5 O3 81.2(3) 2 . ?
O01W K5 K00J 43.83(10) . . ?
O022 K5 K00J 158.23(16) 4_666 . ?
O022 K5 O01P 104.96(18) 4_666 2 ?
O022 K5 O01W 146.0(2) 4_666 . ?
O022 K5 O024 85.00(16) 4_666 4_666 ?
O022 K5 O2 144.4(3) 4_666 . ?
O022 K5 O1 77.0(2) 4_666 . ?
O022 K5 O3 74.3(3) 4_666 . ?
O024 K5 K00J 111.58(14) 4_666 . ?
O024 K5 O01W 108.12(16) 4_666 . ?
K2 K5 K00J 79.47(13) . . ?
K2 K5 O01P 132.76(18) . 2 ?
K2 K5 O01W 54.15(14) . . ?
K2 K5 O022 122.26(19) . 4_666 ?
K2 K5 O024 55.29(15) . 4_666 ?
K2 K5 O2 45.4(3) . . ?
K2 K5 O1 52.51(19) . . ?
K2 K5 O3 111.1(4) . . ?
O2 K5 K00J 51.3(3) . . ?
O2 K5 O01W 62.1(2) . . ?
O2 K5 O024 60.5(3) . 4_666 ?
O2 K5 O3 81.2(4) . . ?
O1 K5 K00J 121.06(17) . . ?
O1 K5 O01W 78.38(18) . . ?
O1 K5 O024 70.24(18) . 4_666 ?
O1 K5 O2 97.6(3) . . ?
O1 K5 O3 125.5(3) . . ?
O3 K5 K00J 100.4(3) . . ?
O3 K5 O01W 139.6(3) . . ?
O3 K5 O024 62.0(3) . 4_666 ?
Mo02 K7 K7 110.35(13) . 3_565 ?
Mo02 K7 K4A 132.95(14) . 3_565 ?
O01F K7 Mo02 32.46(9) . . ?
O01F K7 K3 67.33(13) . 4_565 ?
O01F K7 K7 121.98(15) . 3_565 ?
O01F K7 O6 101.5(3) . . ?
O01F K7 K4A 112.26(16) . 3_565 ?
O01M K7 Mo02 22.47(11) . . ?
O01M K7 O01F 54.42(14) . . ?
O01M K7 O01Y 99.6(2) . 3_565 ?
O01M K7 N02O 67.46(17) . 3_565 ?
O01M K7 C039 92.00(19) . 3_565 ?
O01M K7 K3 118.16(18) . 4_565 ?
O01M K7 K7 94.34(18) . 3_565 ?
O01M K7 O6 61.7(3) . . ?
O01M K7 K4A 145.90(17) . 3_565 ?
O01Y K7 Mo02 122.07(16) 3_565 . ?
O01Y K7 Mo02 84.79(14) . . ?
O01Y K7 O01F 77.12(16) . . ?
O01Y K7 O01F 151.85(19) 3_565 . ?
O01Y K7 O01M 85.43(18) . . ?
O01Y K7 O01Y 91.4(2) . 3_565 ?
O01Y K7 N02O 138.2(3) . 3_565 ?
O01Y K7 C039 63.73(17) 3_565 3_565 ?
O01Y K7 C039 154.2(3) . 3_565 ?
O01Y K7 K3 140.73(16) 3_565 4_565 ?
O01Y K7 K3 101.35(17) . 4_565 ?
O01Y K7 K7 50.12(14) . 3_565 ?
O01Y K7 K7 41.28(12) 3_565 3_565 ?
O01Y K7 O6 56.5(3) . . ?
O01Y K7 O6 51.8(3) 3_565 . ?
O01Y K7 K4A 95.46(14) 3_565 3_565 ?
O01Y K7 K4A 124.74(17) . 3_565 ?
N02O K7 Mo02 81.31(14) 3_565 . ?
N02O K7 O01F 108.03(18) 3_565 . ?
N02O K7 O01Y 64.23(18) 3_565 3_565 ?
N02O K7 C039 25.44(19) 3_565 3_565 ?
N02O K7 K3 119.2(2) 3_565 4_565 ?
N02O K7 K7 99.1(2) 3_565 3_565 ?
N02O K7 O6 82.2(3) 3_565 . ?
N02O K7 K4A 92.56(17) 3_565 3_565 ?
C039 K7 Mo02 102.29(16) 3_565 . ?
C039 K7 O01F 121.57(19) 3_565 . ?
C039 K7 K3 102.42(19) 3_565 4_565 ?
C039 K7 K7 104.8(2) 3_565 3_565 ?
C039 K7 O6 99.9(3) 3_565 . ?
C039 K7 K4A 67.72(17) 3_565 3_565 ?
K3 K7 Mo02 96.19(12) 4_565 . ?
K3 K7 K7 136.40(15) 4_565 3_565 ?
K3 K7 K4A 47.02(10) 4_565 3_565 ?
K7 K7 K4A 116.68(14) 3_565 3_565 ?
O6 K7 Mo02 79.9(3) . . ?
O6 K7 Mo02 155.0(4) 3_565 . ?
O6 K7 O01F 131.9(4) 3_565 . ?
O6 K7 O01M 149.9(4) 3_565 . ?
O6 K7 O01Y 70.5(4) 3_565 . ?
O6 K7 O01Y 64.3(4) 3_565 3_565 ?
O6 K7 N02O 119.8(4) 3_565 3_565 ?
O6 K7 C039 101.8(4) 3_565 3_565 ?
O6 K7 K3 157.7(3) . 4_565 ?
O6 K7 K3 85.1(4) 3_565 4_565 ?
O6 K7 K7 56.4(4) 3_565 3_565 ?
O6 K7 K7 33.0(3) . 3_565 ?
O6 K7 O6 89.4(4) 3_565 . ?
O6 K7 K4A 63.9(3) 3_565 3_565 ?
O6 K7 K4A 145.7(3) . 3_565 ?
Mo07 K6 K00J 60.64(5) . . ?
O00R K6 Mo07 34.10(8) . . ?
O00R K6 K00J 92.82(11) . . ?
O01O K6 Mo07 23.41(11) . . ?
O01O K6 K00J 37.87(12) . . ?
O01O K6 O00R 57.29(15) . . ?
O01O K6 O026 96.62(18) . . ?
O01O K6 O029 80.18(18) . 2 ?
O01O K6 K4B 79.6(3) . . ?
O01O K6 O6 121.0(4) . . ?
O01O K6 O5A 162.5(3) . . ?
O01O K6 O18 153.2(4) . . ?
O026 K6 Mo07 90.75(14) . . ?
O026 K6 K00J 93.52(14) . . ?
O026 K6 O00R 76.98(16) . . ?
O026 K6 K4B 175.8(4) . . ?
O026 K6 O5A 97.8(3) . . ?
O026 K6 O18 82.6(4) . . ?
O029 K6 Mo07 103.58(14) 2 . ?
O029 K6 K00J 43.88(12) 2 . ?
O029 K6 O00R 136.68(18) 2 . ?
O029 K6 O026 102.4(2) 2 . ?
O029 K6 K4B 75.4(4) 2 . ?
O029 K6 O5A 87.1(3) 2 . ?
O029 K6 O18 73.9(3) 2 . ?
K4B K6 Mo07 86.4(3) . . ?
K4B K6 K00J 82.4(4) . . ?
K4B K6 O00R 102.2(3) . . ?
O6 K6 Mo07 100.6(4) . . ?
O6 K6 K00J 156.0(4) . . ?
O6 K6 O00R 73.4(4) . . ?
O6 K6 O026 102.1(4) . . ?
O6 K6 O029 145.1(4) . 2 ?
O6 K6 O18 85.0(5) . . ?
K4A K6 Mo07 80.94(14) . . ?
K4A K6 K00J 69.77(14) . . ?
K4A K6 O00R 102.81(17) . . ?
K4A K6 O01O 70.21(18) . . ?
K4A K6 O026 163.3(2) . . ?
K4A K6 O029 66.03(17) . 2 ?
K4A K6 O6 93.7(4) . . ?
K4A K6 O18 104.4(4) . . ?
O5A K6 Mo07 164.7(3) . . ?
O5A K6 K00J 130.9(3) . . ?
O5A K6 O00R 136.2(3) . . ?
O5A K6 K4B 85.6(4) . . ?
O4 K6 Mo07 87.0(4) . . ?
O4 K6 K00J 137.0(4) . . ?
O4 K6 O00R 66.6(4) . . ?
O4 K6 O01O 104.5(4) . . ?
O4 K6 O026 116.0(4) . . ?
O4 K6 K4B 67.0(5) . . ?
O4 K6 O5A 77.8(5) . . ?
O18 K6 Mo07 172.1(4) . . ?
O18 K6 K00J 115.3(3) . . ?
O18 K6 O00R 146.1(3) . . ?
K1 O1 K3 65.2(2) . . ?
K2 O1 K3 92.1(3) . . ?
K2 O1 K5 60.5(2) . . ?
K5 O1 K3 151.1(3) . . ?
O3 O3 K5 118.1(15) 3_666 . ?
K7 O6 K7 90.6(4) 3_565 . ?
K7 O6 K6 126.3(6) 3_565 . ?
K6 O6 K7 133.7(6) . . ?
Mo02 K15 Mo06 51.78(18) . . ?
Mo02 K15 K6 163.2(4) . 3_565 ?
Mo06 K15 K6 140.5(3) . 3_565 ?
O01F K15 Mo02 33.96(18) . . ?
O01F K15 Mo06 29.15(19) . . ?
O01F K15 O01M 58.4(3) . . ?
O01F K15 N01R 52.9(3) . . ?
O01F K15 O01Y 75.9(4) . . ?
O01F K15 N02O 114.5(4) . 3_565 ?
O01F K15 C039 135.4(5) . 3_565 ?
O01F K15 K4B 140.3(6) . 3_565 ?
O01F K15 K6 147.4(5) . 3_565 ?
O01F K15 O4 148.2(6) . 3_565 ?
O01M K15 Mo02 27.12(15) . . ?
O01M K15 Mo06 78.9(3) . . ?
O01M K15 N01R 50.3(2) . . ?
O01M K15 O01Y 71.7(3) . . ?
O01M K15 N02O 60.5(3) . 3_565 ?
O01M K15 C039 84.2(4) . 3_565 ?
O01M K15 K4B 156.6(6) . 3_565 ?
O01M K15 K6 138.6(4) . 3_565 ?
O01M K15 O4 126.5(5) . 3_565 ?
N01R K15 Mo02 35.24(15) . . ?
N01R K15 Mo06 47.8(2) . . ?
N01R K15 K6 157.7(4) . 3_565 ?
O01Y K15 Mo02 80.5(3) . . ?
O01Y K15 Mo06 102.1(4) . . ?
O01Y K15 N01R 115.7(4) . . ?
O01Y K15 C039 117.1(4) . 3_565 ?
O01Y K15 K6 84.7(3) . 3_565 ?
N02O K15 Mo02 80.8(3) 3_565 . ?
N02O K15 Mo06 119.2(4) 3_565 . ?
N02O K15 N01R 71.4(3) 3_565 . ?
N02O K15 O01Y 105.1(4) 3_565 . ?
N02O K15 C039 23.7(2) 3_565 3_565 ?
N02O K15 K4B 96.2(5) 3_565 3_565 ?
N02O K15 K6 95.6(3) 3_565 3_565 ?
C039 K15 Mo02 102.9(4) 3_565 . ?
C039 K15 Mo06 129.4(4) 3_565 . ?
C039 K15 N01R 85.3(4) 3_565 . ?
C039 K15 K6 76.9(3) 3_565 3_565 ?
K3 K15 Mo02 121.9(5) 4_565 . ?
K3 K15 Mo06 70.5(3) 4_565 . ?
K3 K15 O01F 90.8(5) 4_565 . ?
K3 K15 O01M 148.7(6) 4_565 . ?
K3 K15 N01R 108.4(4) 4_565 . ?
K3 K15 O01Y 108.3(5) 4_565 . ?
K3 K15 N02O 142.1(5) 4_565 3_565 ?
K3 K15 C039 120.1(5) 4_565 3_565 ?
K3 K15 K4B 50.8(3) 4_565 3_565 ?
K3 K15 K6 70.5(3) 4_565 3_565 ?
K3 K15 O4 82.1(4) 4_565 3_565 ?
K4B K15 Mo02 158.0(5) 3_565 . ?
K4B K15 Mo06 113.9(4) 3_565 . ?
K4B K15 N01R 123.1(5) 3_565 . ?
K4B K15 O01Y 121.1(5) 3_565 . ?
O4 K15 Mo02 151.5(5) 3_565 . ?
O4 K15 Mo06 150.9(5) 3_565 . ?
O4 K15 N01R 158.2(6) 3_565 . ?
O4 K15 O01Y 76.9(4) 3_565 . ?
Mo05 K4A Mo0C 75.75(8) 2 2 ?
Mo05 K4A K00J 56.25(7) 2 . ?
Mo05 K4A K7 147.05(12) 2 3_565 ?
Mo0C K4A K00J 54.70(7) 2 . ?
Mo0C K4A K7 136.02(12) 2 3_565 ?
K00J K4A K7 142.58(12) . 3_565 ?
O00V K4A Mo05 29.11(11) 2 2 ?
O00V K4A Mo0C 67.36(12) 2 2 ?
O00V K4A K00J 75.55(15) 2 . ?
O00V K4A O01O 111.4(2) 2 . ?
O00V K4A O01T 52.84(15) 2 2 ?
O00V K4A O029 83.81(18) 2 2 ?
O00V K4A O02F 81.00(17) 2 2 ?
O00V K4A K3 94.95(17) 2 2 ?
O00V K4A K7 140.3(2) 2 3_565 ?
O01O K4A Mo05 84.48(15) . 2 ?
O01O K4A Mo0C 87.85(15) . 2 ?
O01O K4A K00J 41.19(12) . . ?
O01O K4A O01T 60.60(16) . 2 ?
O01O K4A O02F 131.1(2) . 2 ?
O01O K4A K3 153.45(18) . 2 ?
O01O K4A K7 102.29(14) . 3_565 ?
O01T K4A Mo05 24.14(9) 2 2 ?
O01T K4A Mo0C 79.96(13) 2 2 ?
O01T K4A K00J 40.03(11) 2 . ?
O01T K4A K7 142.09(15) 2 3_565 ?
O029 K4A Mo05 84.85(15) 2 2 ?
O029 K4A Mo0C 19.60(10) 2 2 ?
O029 K4A K00J 46.24(13) 2 . ?
O029 K4A O01O 71.19(18) 2 . ?
O029 K4A O01T 81.09(19) 2 2 ?
O029 K4A O02F 63.24(17) 2 2 ?
O029 K4A K3 110.19(18) 2 2 ?
O029 K4A K7 127.99(17) 2 3_565 ?
O02F K4A Mo05 107.24(13) 2 2 ?
O02F K4A Mo0C 52.27(11) 2 2 ?
O02F K4A K00J 106.87(15) 2 . ?
O02F K4A O01T 124.60(18) 2 2 ?
O02F K4A K3 47.95(14) 2 2 ?
O02F K4A K7 92.57(16) 2 3_565 ?
K3 K4A Mo05 121.99(13) 2 2 ?
K3 K4A Mo0C 99.99(12) 2 2 ?
K3 K4A K00J 154.68(14) 2 . ?
K3 K4A O01T 145.56(17) 2 2 ?
K3 K4A K7 54.97(12) 2 3_565 ?
K6 K4A Mo05 131.4(2) . 2 ?
K6 K4A Mo0C 76.09(13) . 2 ?
K6 K4A K00J 75.13(15) . . ?
K6 K4A O00V 142.0(2) . 2 ?
K6 K4A O01O 55.67(15) . . ?
K6 K4A O01T 111.8(2) . 2 ?
K6 K4A O029 58.41(16) . 2 ?
K6 K4A O02F 84.92(18) . 2 ?
K6 K4A K3 101.38(18) . 2 ?
K6 K4A K7 75.14(14) . 3_565 ?
K6 O4 K15 143.2(6) . 3_565 ?
H5A O5 H5B 104.5 . . ?
K19 O5 H5A 74.5 . . ?
K19 O5 H5B 76.5 . . ?
H7A O7 H7B 104.5 . . ?
K00J K19 K1 92.3(5) . . ?
K00J K19 H5A 100.4 . . ?
K00J K19 H5B 124.0 . . ?
O01P K19 K00J 60.1(4) 2 . ?
O01P K19 O01W 85.7(6) 2 . ?
O01P K19 O022 94.7(6) 2 4_666 ?
O01P K19 O024 165.5(9) 2 4_666 ?
O01P K19 O02C 81.4(5) 2 2 ?
O01P K19 K1 142.4(8) 2 . ?
O01P K19 H5A 95.9 2 . ?
O01P K19 H5B 125.9 2 . ?
O01W K19 K00J 46.6(3) . . ?
O01W K19 K1 56.9(4) . . ?
O01W K19 H5A 139.9 . . ?
O01W K19 H5B 140.2 . . ?
O022 K19 K00J 147.3(7) 4_666 . ?
O022 K19 O01W 117.0(7) 4_666 . ?
O022 K19 O02C 130.9(7) 4_666 2 ?
O022 K19 K1 98.3(5) 4_666 . ?
O022 K19 H5A 102.8 4_666 . ?
O022 K19 H5B 86.9 4_666 . ?
O024 K19 K00J 130.2(7) 4_666 . ?
O024 K19 O01W 108.8(7) 4_666 . ?
O024 K19 O022 79.0(5) 4_666 4_666 ?
O024 K19 O02C 92.7(6) 4_666 2 ?
O024 K19 K1 52.1(3) 4_666 . ?
O024 K19 H5A 73.1 4_666 . ?
O024 K19 H5B 41.5 4_666 . ?
O02C K19 K00J 69.6(4) 2 . ?
O02C K19 O01W 111.6(6) 2 . ?
O02C K19 K1 114.4(6) 2 . ?
O02C K19 H5A 30.7 2 . ?
O02C K19 H5B 58.8 2 . ?
K1 K19 H5A 115.1 . . ?
K1 K19 H5B 90.1 . . ?
O2 K19 K00J 60.4(5) . . ?
O2 K19 O01P 118.3(8) . 2 ?
O2 K19 O01W 64.7(6) . . ?
O2 K19 O022 146.6(9) . 4_666 ?
O2 K19 O024 69.9(6) . 4_666 ?
O2 K19 O02C 64.1(6) . 2 ?
O2 K19 K1 52.9(6) . . ?
O2 K19 O5 90.2(8) . . ?
O2 K19 H5A 79.8 . . ?
O2 K19 H5B 77.9 . . ?
O5 K19 K00J 120.4(7) . . ?
O5 K19 O01W 154.9(9) . . ?
O5 K19 K1 110.1(7) . . ?
O5 K19 H5A 20.1 . . ?
O5 K19 H5B 20.0 . . ?
H5A K19 H5B 32.5 . . ?

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
Mo01 Mo07 O01O K00J -12.7(3) . . . . ?
Mo01 Mo07 O01O K6 145.9(2) . . . . ?
Mo01 Mo07 O01O K4A -149.8(2) . . . . ?
Mo01 N02E C03B N02T -0.5(11) . . . . ?
Mo01 N02E C03B C038 -178.5(5) . . . . ?
Mo02 Mo09 O026 K6 75.9(4) . . . . ?
Mo02 N01R N02I Mo06 -1.3(6) . . . . ?
Mo02 N01R N02I C02X 177.8(5) . . . . ?
Mo02 N01R C02V N02N -1.0(10) . . . . ?
Mo02 N01R C02V C02U -177.7(5) . . . . ?
Mo03 Mo08 O020 K1 -40.2(3) . . . . ?
Mo03 Mo08 O020 K2 -71.8(4) . . . . ?
Mo03 N025 C034 C030 -174.6(5) . . . . ?
Mo04 Mo06 O01U K1 -18.4(5) . . . 4_565 ?
Mo04 Mo06 O01U K3 144.0(3) . . . 4_565 ?
Mo04 N021 N02D Mo0A -2.3(6) . . . . ?
Mo04 N021 N02D C03I 164.5(5) . . . . ?
Mo04 N021 C03H C03D -161.5(6) . . . . ?
Mo05 Mo0A O01P K00J 36.7(2) . . . 2_545 ?
Mo05 Mo0A O01P K5 -167.9(9) . . . 2_545 ?
Mo05 Mo0A O01P K19 141.6(12) . . . 2_545 ?
Mo05 N01V N025 Mo03 -10.9(6) . . . . ?
Mo05 N01V N025 C034 173.2(4) . . . . ?
Mo05 N01V C036 C030 -171.1(5) . . . . ?
Mo05 N01V C036 N031 5.1(11) . . . . ?
Mo06 Mo04 O024 K1 14.4(3) . . . 4_565 ?
Mo06 Mo04 O024 K2 12.9(6) . . . 4_565 ?
Mo06 Mo04 O024 K5 -115.2(5) . . . 4_565 ?
Mo06 Mo04 O024 K19 -146.4(9) . . . 4_565 ?
Mo06 N02I C02X C02U 179.3(5) . . . . ?
Mo07 Mo01 O01W K00J 12.6(3) . . . . ?
Mo07 Mo01 O01W K2 -147.7(2) . . . . ?
Mo07 Mo01 O01W K5 145.7(3) . . . . ?
Mo07 Mo01 O01W K19 146.6(9) . . . . ?
Mo07 N02B N02G Mo0D 6.7(6) . . . . ?
Mo07 N02B N02G C039 -173.6(4) . . . . ?
Mo07 N02B C035 C03N 172.3(6) . . . . ?
Mo07 K6 O4 K15 111.7(9) . . . 3_565 ?
Mo08 Mo03 O01S K1 29.4(3) . . . . ?
Mo08 Mo03 O01S K3 119.6(4) . . . . ?
Mo08 Mo03 O01S K4B 152.8(3) . . . 2_545 ?
Mo08 N02J C03A C033 171.3(5) . . . . ?
Mo09 Mo02 O01M K7 -151.82(19) . . . . ?
Mo09 Mo02 O01M K15 -161.8(3) . . . . ?
Mo09 N028 N02J Mo08 2.8(6) . . . . ?
Mo09 N028 N02J C03A 175.8(5) . . . . ?
Mo09 N028 C03E N02W 7.6(11) . . . . ?
Mo09 N028 C03E C033 -175.0(5) . . . . ?
Mo0A Mo05 O01T K00J -50.4(2) . . . 2_545 ?
Mo0A Mo05 O01T K4A -145.49(13) . . . 2_545 ?
Mo0A N02D C03I N037 -19.7(12) . . . . ?
Mo0A N02D C03I C03D 163.8(6) . . . . ?
Mo0B Mo0C O029 K00J -145.33(12) . . . 2_545 ?
Mo0B Mo0C O029 K4B -35.4(4) . . . 2_545 ?
Mo0B Mo0C O029 K6 41.8(8) . . . 2_545 ?
Mo0B Mo0C O029 K4A -43.9(3) . . . 2_545 ?
Mo0B N023 N02E Mo01 -6.3(6) . . . . ?
Mo0B N023 N02E C03B 173.7(4) . . . . ?
Mo0B N023 C032 C038 -172.7(5) . . . . ?
Mo0C Mo0B O02F K3 131.6(5) . . . . ?
Mo0C Mo0B O02F K4B 48.0(5) . . . 2_545 ?
Mo0C Mo0B O02F K4A 38.8(3) . . . 2_545 ?
Mo0C N02A N02H Mo0F -4.0(6) . . . . ?
Mo0C N02A N02H C03F 171.7(5) . . . . ?
Mo0C N02A C02Y N02R 10.9(11) . . . . ?
Mo0C N02A C02Y C03L -170.0(5) . . . . ?
Mo0D Mo0E O027 K3 103.8(5) . . . 4_565 ?
Mo0D N02G C039 N02O -4.9(11) . . . . ?
Mo0D N02G C039 C03N 178.5(6) . . . . ?
Mo0D N02G C039 K7 -67.2(6) . . . 3_565 ?
Mo0D N02G C039 K15 -82.1(7) . . . 3_565 ?
Mo0E Mo0D O01Y K7 147.3(3) . . . 3_565 ?
Mo0E Mo0D O01Y K7 -61.9(5) . . . . ?
Mo0E Mo0D O01Y K15 -50.9(4) . . . . ?
Mo0E N02M C03M C03J -157.1(5) . . . . ?
Mo0F Mo0G O022 K5 -137.0(6) . . . 4_565 ?
Mo0F Mo0G O022 K19 -110.4(10) . . . 4_565 ?
Mo0F N02H C03F C03L 175.4(5) . . . . ?
Mo0G Mo0F O02C K19 125.7(7) . . . 2_545 ?
Mo0G N02L N02M Mo0E -5.7(6) . . . . ?
Mo0G N02L N02M C03M -166.8(4) . . . . ?
Mo0G N02L C03K N03C -21.4(11) . . . . ?
Mo0G N02L C03K C03J 163.1(6) . . . . ?
K00J Mo01 O01W K2 -160.3(5) . . . . ?
K00J Mo01 O01W K5 133.1(6) . . . . ?
K00J Mo01 O01W K19 134.0(10) . . . . ?
K00J Mo05 O01T K4A -95.0(3) 2_545 . . 2_545 ?
K00J Mo0C O029 K4B 109.9(4) 2_545 . . 2_545 ?
K00J Mo0C O029 K6 -172.9(9) 2_545 . . 2_545 ?
K00J Mo0C O029 K4A 101.5(3) 2_545 . . 2_545 ?
K00J K6 O4 K15 72.6(12) . . . 3_565 ?
O00R Mo07 O01O K00J -150.4(3) . . . . ?
O00R Mo07 O01O K6 8.2(3) . . . . ?
O00R Mo07 O01O K4A 72.5(3) . . . . ?
O00R Mo0D O01Y K7 77.9(5) . . . . ?
O00R Mo0D O01Y K7 -73.0(3) . . . 3_565 ?
O00R Mo0D O01Y K15 88.9(4) . . . . ?
O00R K6 O4 K15 140.0(10) . . . 3_565 ?
O00S Mo05 O01T K00J -0.4(3) . . . 2_545 ?
O00S Mo05 O01T K4A -95.4(2) . . . 2_545 ?
O00S Mo0A O01P K00J -13.5(3) . . . 2_545 ?
O00S Mo0A O01P K5 142.0(9) . . . 2_545 ?
O00S Mo0A O01P K19 91.5(12) . . . 2_545 ?
O00T Mo01 O01W K00J 62.9(4) . . . . ?
O00T Mo01 O01W K2 -97.3(3) . . . . ?
O00T Mo01 O01W K5 -164.0(3) . . . . ?
O00T Mo01 O01W K19 -163.0(9) . . . . ?
O00T Mo07 O01O K00J -63.1(3) . . . . ?
O00T Mo07 O01O K6 95.6(3) . . . . ?
O00T Mo07 O01O K4A 159.8(2) . . . . ?
O00U Mo01 O01W K00J -167.3(4) . . . . ?
O00U Mo01 O01W K2 32.4(7) . . . . ?
O00U Mo01 O01W K5 -34.2(8) . . . . ?
O00U Mo01 O01W K19 -33.3(12) . . . . ?
O00U Mo0B O02F K3 -50.2(12) . . . . ?
O00U Mo0B O02F K4B -133.9(7) . . . 2_545 ?
O00U Mo0B O02F K4A -143.1(6) . . . 2_545 ?
O00V Mo03 O01S K1 -109.8(3) . . . . ?
O00V Mo03 O01S K3 -19.6(4) . . . . ?
O00V Mo03 O01S K4B 13.7(3) . . . 2_545 ?
O00V Mo05 O01T K00J 86.4(3) . . . 2_545 ?
O00V Mo05 O01T K4A -8.69(19) . . . 2_545 ?
O00W Mo02 O01M K7 -101.6(2) . . . . ?
O00W Mo02 O01M K15 -111.5(3) . . . . ?
O00W Mo09 O026 K6 25.7(4) . . . . ?
O00X Mo07 O01O K00J 167.3(4) . . . . ?
O00X Mo07 O01O K6 -34.1(7) . . . . ?
O00X Mo07 O01O K4A 30.2(7) . . . . ?
O00X Mo0D O01Y K7 -30.7(9) . . . 3_565 ?
O00X Mo0D O01Y K7 120.2(6) . . . . ?
O00X Mo0D O01Y K15 131.2(6) . . . . ?
O00Y Mo04 O024 K1 -163.7(4) . . . 4_565 ?
O00Y Mo04 O024 K2 -165.2(4) . . . 4_565 ?
O00Y Mo04 O024 K5 66.7(9) . . . 4_565 ?
O00Y Mo04 O024 K19 35.5(12) . . . 4_565 ?
O00Y Mo0A O01P K00J -144.6(5) . . . 2_545 ?
O00Y Mo0A O01P K5 10.9(15) . . . 2_545 ?
O00Y Mo0A O01P K19 -39.7(15) . . . 2_545 ?
O00Z Mo03 O01S K1 -150.1(5) . . . . ?
O00Z Mo03 O01S K3 -59.9(9) . . . . ?
O00Z Mo03 O01S K4B -26.7(8) . . . 2_545 ?
O00Z Mo05 O01T K00J 125.2(5) . . . 2_545 ?
O00Z Mo05 O01T K4A 30.1(6) . . . 2_545 ?
O010 Mo08 O020 K1 98.2(3) . . . . ?
O010 Mo08 O020 K2 66.6(4) . . . . ?
O010 Mo09 O026 K6 -62.8(4) . . . . ?
O011 Mo04 O024 K1 64.2(3) . . . 4_565 ?
O011 Mo04 O024 K2 62.7(6) . . . 4_565 ?
O011 Mo04 O024 K5 -65.4(5) . . . 4_565 ?
O011 Mo04 O024 K19 -96.6(9) . . . 4_565 ?
O011 Mo06 O01U K1 -68.2(5) . . . 4_565 ?
O011 Mo06 O01U K3 94.2(4) . . . 4_565 ?
O012 Mo03 O01S K1 -20.5(3) . . . . ?
O012 Mo03 O01S K3 69.7(4) . . . . ?
O012 Mo03 O01S K4B 102.9(3) . . . 2_545 ?
O012 Mo08 O020 K1 9.9(4) . . . . ?
O012 Mo08 O020 K2 -21.7(5) . . . . ?
O013 Mo0C O029 K00J -7.2(2) . . . 2_545 ?
O013 Mo0C O029 K4B 102.7(4) . . . 2_545 ?
O013 Mo0C O029 K6 179.9(7) . . . 2_545 ?
O013 Mo0C O029 K4A 94.2(3) . . . 2_545 ?
O013 Mo0F O02C K19 -12.8(7) . . . 2_545 ?
O014 Mo02 O01M K7 25.7(7) . . . . ?
O014 Mo02 O01M K15 15.7(7) . . . . ?
O014 Mo06 O01U K1 159.9(4) . . . 4_565 ?
O014 Mo06 O01U K3 -37.7(8) . . . 4_565 ?
O015 Mo02 O01M K7 158.2(2) . . . . ?
O015 Mo02 O01M K15 148.2(3) . . . . ?
O015 Mo09 O026 K6 125.6(4) . . . . ?
O016 Mo0F O02C K19 75.4(8) . . . 2_545 ?
O016 Mo0G O022 K5 -87.3(6) . . . 4_565 ?
O016 Mo0G O022 K19 -60.7(10) . . . 4_565 ?
O017 Mo0C O029 K00J 32.9(7) . . . 2_545 ?
O017 Mo0C O029 K4B 142.8(5) . . . 2_545 ?
O017 Mo0C O029 K6 -140.0(6) . . . 2_545 ?
O017 Mo0C O029 K4A 134.3(5) . . . 2_545 ?
O017 Mo0F O02C K19 -56.4(10) . . . 2_545 ?
O018 Mo0B O02F K3 81.6(6) . . . . ?
O018 Mo0B O02F K4B -2.0(6) . . . 2_545 ?
O018 Mo0B O02F K4A -11.2(3) . . . 2_545 ?
O018 Mo0C O029 K00J -95.0(2) . . . 2_545 ?
O018 Mo0C O029 K4B 14.8(4) . . . 2_545 ?
O018 Mo0C O029 K6 92.1(7) . . . 2_545 ?
O018 Mo0C O029 K4A 6.4(4) . . . 2_545 ?
O019 Mo01 O01W K00J 150.9(3) . . . . ?
O019 Mo01 O01W K2 -9.4(3) . . . . ?
O019 Mo01 O01W K5 -76.0(3) . . . . ?
O019 Mo01 O01W K19 -75.1(9) . . . . ?
O019 Mo0B O02F K3 -7.3(6) . . . . ?
O019 Mo0B O02F K4B -90.9(5) . . . 2_545 ?
O019 Mo0B O02F K4A -100.1(3) . . . 2_545 ?
O01A Mo0D O01Y K7 -12.0(5) . . . . ?
O01A Mo0D O01Y K7 -162.8(3) . . . 3_565 ?
O01A Mo0D O01Y K15 -0.9(4) . . . . ?
O01A Mo0E O027 K3 53.6(6) . . . 4_565 ?
O01B Mo05 O01T K00J -100.4(3) . . . 2_545 ?
O01B Mo05 O01T K4A 164.56(18) . . . 2_545 ?
O01B Mo0A O01P K00J 86.7(2) . . . 2_545 ?
O01B Mo0A O01P K5 -117.8(9) . . . 2_545 ?
O01B Mo0A O01P K19 -168.3(12) . . . 2_545 ?
O01C Mo01 O01W K00J -37.5(4) . . . . ?
O01C Mo01 O01W K2 162.2(2) . . . . ?
O01C Mo01 O01W K5 95.6(3) . . . . ?
O01C Mo01 O01W K19 96.5(9) . . . . ?
O01C Mo07 O01O K00J 37.2(4) . . . . ?
O01C Mo07 O01O K6 -164.2(2) . . . . ?
O01C Mo07 O01O K4A -99.9(3) . . . . ?
O01D Mo08 O020 K1 138.0(5) . . . . ?
O01D Mo08 O020 K2 106.4(6) . . . . ?
O01D Mo09 O026 K6 -99.8(7) . . . . ?
O01E Mo04 O024 K1 -35.3(4) . . . 4_565 ?
O01E Mo04 O024 K2 -36.8(7) . . . 4_565 ?
O01E Mo04 O024 K5 -164.9(5) . . . 4_565 ?
O01E Mo04 O024 K19 163.9(9) . . . 4_565 ?
O01E Mo06 O01U K1 31.2(5) . . . 4_565 ?
O01E Mo06 O01U K3 -166.4(3) . . . 4_565 ?
O01F Mo02 O01M K7 -12.6(2) . . . . ?
O01F Mo02 O01M K15 -22.6(3) . . . . ?
O01F Mo06 O01U K1 -156.1(4) . . . 4_565 ?
O01F Mo06 O01U K3 6.3(4) . . . 4_565 ?
O01G Mo03 O01S K1 79.2(3) . . . . ?
O01G Mo03 O01S K3 169.4(4) . . . . ?
O01G Mo03 O01S K4B -157.4(3) . . . 2_545 ?
O01G Mo08 O020 K1 -90.0(3) . . . . ?
O01G Mo08 O020 K2 -121.6(4) . . . . ?
O01H Mo0E O027 K3 -67.9(10) . . . 4_565 ?
O01H Mo0G O022 K5 37.5(11) . . . 4_565 ?
O01H Mo0G O022 K19 64.1(13) . . . 4_565 ?
O01I Mo0D O01Y K7 97.3(3) . . . 3_565 ?
O01I Mo0D O01Y K7 -111.8(5) . . . . ?
O01I Mo0D O01Y K15 -100.8(4) . . . . ?
O01I Mo0E O027 K3 153.7(5) . . . 4_565 ?
O01J Mo0E O027 K3 -35.5(5) . . . 4_565 ?
O01J Mo0G O022 K5 1.1(6) . . . 4_565 ?
O01J Mo0G O022 K19 27.7(10) . . . 4_565 ?
O01K Mo04 O024 K1 153.0(3) . . . 4_565 ?
O01K Mo04 O024 K2 151.5(6) . . . 4_565 ?
O01K Mo04 O024 K5 23.4(5) . . . 4_565 ?
O01K Mo04 O024 K19 -7.8(9) . . . 4_565 ?
O01K Mo0A O01P K00J -102.5(2) . . . 2_545 ?
O01K Mo0A O01P K5 53.0(9) . . . 2_545 ?
O01K Mo0A O01P K19 2.5(12) . . . 2_545 ?
O01N Mo0F O02C K19 175.9(7) . . . 2_545 ?
O01N Mo0G O022 K5 173.1(6) . . . 4_565 ?
O01N Mo0G O022 K19 -160.3(10) . . . 4_565 ?
O01O K6 O4 K15 96.1(9) . . . 3_565 ?
N01R Mo02 O01M K7 69.9(3) . . . . ?
N01R Mo02 O01M K15 60.0(3) . . . . ?
N01R N02I C02X C02U 0.4(8) . . . . ?
N01V Mo05 O01T K00J 171.2(3) . . . 2_545 ?
N01V Mo05 O01T K4A 76.2(2) . . . 2_545 ?
N01V N025 C034 C030 0.2(7) . . . . ?
O01Z Mo0B O02F K3 -178.9(5) . . . . ?
O01Z Mo0B O02F K4B 97.5(5) . . . 2_545 ?
O01Z Mo0B O02F K4A 88.3(3) . . . 2_545 ?
O01Z Mo0C O029 K00J 164.68(18) . . . 2_545 ?
O01Z Mo0C O029 K4B -85.4(4) . . . 2_545 ?
O01Z Mo0C O029 K6 -8.2(8) . . . 2_545 ?
O01Z Mo0C O029 K4A -93.9(3) . . . 2_545 ?
N021 Mo04 O024 K1 -126.1(3) . . . 4_565 ?
N021 Mo04 O024 K2 -127.6(6) . . . 4_565 ?
N021 Mo04 O024 K5 104.3(5) . . . 4_565 ?
N021 Mo04 O024 K19 73.1(9) . . . 4_565 ?
N021 N02D C03I N037 176.7(7) . . . . ?
N021 N02D C03I C03D 0.2(8) . . . . ?
N023 Mo0B O02F K3 -90.6(6) . . . . ?
N023 Mo0B O02F K4B -174.3(5) . . . 2_545 ?
N023 Mo0B O02F K4A 176.6(3) . . . 2_545 ?
N023 N02E C03B N02T 179.5(7) . . . . ?
N023 N02E C03B C038 1.4(8) . . . . ?
N023 C032 C038 C03B -0.4(8) . . . . ?
N025 Mo03 O01S K1 167.8(3) . . . . ?
N025 Mo03 O01S K3 -102.0(4) . . . . ?
N025 Mo03 O01S K4B -68.8(3) . . . 2_545 ?
N025 N01V C036 C030 2.0(8) . . . . ?
N025 N01V C036 N031 178.2(7) . . . . ?
O026 K6 O4 K15 -158.9(8) . . . 3_565 ?
N028 Mo09 O026 K6 -146.6(4) . . . . ?
N028 N02J C03A C033 0.1(9) . . . . ?
O029 K6 O4 K15 4.1(14) 2 . . 3_565 ?
N02A Mo0C O029 K00J 76.9(2) . . . 2_545 ?
N02A Mo0C O029 K4B -173.2(4) . . . 2_545 ?
N02A Mo0C O029 K6 -96.0(7) . . . 2_545 ?
N02A Mo0C O029 K4A 178.3(3) . . . 2_545 ?
N02A N02H C03F C03L 0.7(9) . . . . ?
N02A C02Y C03L C03F -0.6(9) . . . . ?
N02B Mo07 O01O K00J 125.7(3) . . . . ?
N02B Mo07 O01O K6 -75.7(3) . . . . ?
N02B Mo07 O01O K4A -11.4(3) . . . . ?
N02B N02G C039 N02O 175.5(7) . . . . ?
N02B N02G C039 C03N -1.1(8) . . . . ?
N02B N02G C039 K7 113.2(5) . . . 3_565 ?
N02B N02G C039 K15 98.3(5) . . . 3_565 ?
N02B C035 C03N C039 1.5(10) . . . . ?
N02D Mo0A O01P K00J 176.7(3) . . . 2_545 ?
N02D Mo0A O01P K5 -27.9(9) . . . 2_545 ?
N02D Mo0A O01P K19 -78.4(12) . . . 2_545 ?
N02D N021 C03H C03D -0.5(9) . . . . ?
N02E Mo01 O01W K00J -124.5(3) . . . . ?
N02E Mo01 O01W K2 75.2(3) . . . . ?
N02E Mo01 O01W K5 8.6(4) . . . . ?
N02E Mo01 O01W K19 9.5(9) . . . . ?
N02E N023 C032 C038 1.2(8) . . . . ?
N02G Mo0D O01Y K7 9.2(3) . . . 3_565 ?
N02G Mo0D O01Y K7 160.0(5) . . . . ?
N02G Mo0D O01Y K15 171.0(4) . . . . ?
N02G N02B C035 C03N -2.2(9) . . . . ?
N02G C039 C03N C035 -0.2(9) . . . . ?
N02H Mo0F O02C K19 -95.6(7) . . . 2_545 ?
N02H N02A C02Y N02R -178.1(7) . . . . ?
N02H N02A C02Y C03L 1.0(8) . . . . ?
N02H C03F C03L C02Y -0.1(9) . . . . ?
N02I Mo06 O01U K1 121.5(5) . . . 4_565 ?
N02I Mo06 O01U K3 -76.1(4) . . . 4_565 ?
N02I N01R C02V N02N 176.7(6) . . . . ?
N02I N01R C02V C02U 0.0(8) . . . . ?
N02J Mo08 O020 K1 -179.3(4) . . . . ?
N02J Mo08 O020 K2 149.1(4) . . . . ?
N02J N028 C03E N02W -177.9(7) . . . . ?
N02J N028 C03E C033 -0.5(8) . . . . ?
N02L Mo0G O022 K5 85.1(6) . . . 4_565 ?
N02L Mo0G O022 K19 111.7(10) . . . 4_565 ?
N02L N02M C03M C03J 1.0(8) . . . . ?
N02M Mo0E O027 K3 -119.4(5) . . . 4_565 ?
N02M N02L C03K N03C 176.0(7) . . . . ?
N02M N02L C03K C03J 0.6(8) . . . . ?
N02O C039 C03N C035 -176.5(8) . . . . ?
N02R C02Y C03L C03F 178.5(8) . . . . ?
C02V N01R N02I Mo06 -179.4(4) . . . . ?
C02V N01R N02I C02X -0.2(7) . . . . ?
C02V C02U C02X N02I -0.4(9) . . . . ?
C02X C02U C02V N01R 0.2(8) . . . . ?
C02X C02U C02V N02N -176.0(7) . . . . ?
C02Y N02A N02H Mo0F -176.8(5) . . . . ?
C02Y N02A N02H C03F -1.1(8) . . . . ?
C032 N023 N02E Mo01 178.3(4) . . . . ?
C032 N023 N02E C03B -1.6(7) . . . . ?
C032 C038 C03B N02E -0.7(8) . . . . ?
C032 C038 C03B N02T -178.5(8) . . . . ?
C034 C030 C036 N01V -1.9(8) . . . . ?
C034 C030 C036 N031 -177.6(8) . . . . ?
C035 N02B N02G Mo0D -177.6(5) . . . . ?
C035 N02B N02G C039 2.1(8) . . . . ?
C036 N01V N025 Mo03 174.5(4) . . . . ?
C036 N01V N025 C034 -1.4(7) . . . . ?
C036 C030 C034 N025 1.0(8) . . . . ?
C03A C033 C03E N028 0.5(9) . . . . ?
C03A C033 C03E N02W 177.6(8) . . . . ?
C03E N028 N02J Mo08 -172.8(4) . . . . ?
C03E N028 N02J C03A 0.2(8) . . . . ?
C03E C033 C03A N02J -0.4(9) . . . . ?
C03H N021 N02D Mo0A -166.6(5) . . . . ?
C03H N021 N02D C03I 0.1(8) . . . . ?
C03H C03D C03I N02D -0.5(10) . . . . ?
C03H C03D C03I N037 -176.7(9) . . . . ?
C03I C03D C03H N021 0.6(10) . . . . ?
C03K N02L N02M Mo0E 160.1(5) . . . . ?
C03K N02L N02M C03M -1.0(7) . . . . ?
C03K C03J C03M N02M -0.7(9) . . . . ?
C03M C03J C03K N02L 0.0(9) . . . . ?
C03M C03J C03K N03C -174.9(9) . . . . ?
K1 Mo03 O01S K3 90.2(5) . . . . ?
K1 Mo03 O01S K4B 123.4(4) . . . 2_545 ?
K2 Mo01 O01W K00J 160.3(5) . . . . ?
K2 Mo01 O01W K5 -66.6(3) . . . . ?
K3 Mo06 O01U K1 -162.4(8) 4_565 . . 4_565 ?
K3 Mo0B O02F K4B -83.6(7) . . . 2_545 ?
K3 Mo0B O02F K4A -92.8(6) . . . 2_545 ?
K4B Mo03 O01S K1 -123.4(4) 2_545 . . . ?
K4B Mo03 O01S K3 -33.2(4) 2_545 . . . ?
K4B K6 O4 K15 24.3(9) . . . 3_565 ?
K7 N02O C039 N02G -81.4(7) 3_565 . . . ?
K7 N02O C039 C03N 94.4(9) 3_565 . . . ?
K7 C039 C03N C035 -105.7(6) 3_565 . . . ?
K6 Mo07 O01O K00J -158.6(5) . . . . ?
K6 Mo07 O01O K4A 64.3(3) . . . . ?
K15 Mo06 O01U K1 -178.0(6) . . . 4_565 ?
K15 Mo06 O01U K3 -15.6(4) . . . 4_565 ?
K15 N01R N02I Mo06 -74.0(4) . . . . ?
K15 N01R N02I C02X 105.1(6) . . . . ?
K15 N01R C02V N02N 88.0(6) . . . . ?
K15 N01R C02V C02U -88.7(6) . . . . ?
K15 N02O C039 N02G -101.4(7) 3_565 . . . ?
K15 N02O C039 C03N 74.4(9) 3_565 . . . ?
K15 C039 C03N C035 -112.2(7) 3_565 . . . ?
K4A Mo05 O01T K00J 95.0(3) 2_545 . . 2_545 ?
K4A Mo0C O029 K00J -101.5(3) 2_545 . . 2_545 ?
K4A Mo0C O029 K6 85.7(8) 2_545 . . 2_545 ?
O5A K6 O4 K15 -66.1(9) . . . 3_565 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 768.1 278.1 '28 H2O'
2 0.500 0.000 1.000 768.1 278.1 '28 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.140
_oxdiff_exptl_absorpt_empirical_full_min 0.701

# start Validation Reply Form
_vrf_PLAT416_exp_13205_auto      
;
PROBLEM: Short Intra D-H..H-D       H02H     ..H03C     .       1.72 Ang. 
RESPONSE: This is the H...H distance in the NH2 of the atrz. 
;
_vrf_PLAT417_exp_13205_auto      
;
PROBLEM: D-H..H-D       H03D     ..H03F     .       2.00 Ang.   
RESPONSE: This is the H...H distance in the NH2 of two symmetric atrz.
;
_vrf_PLAT971_exp_13205_auto      
;
PROBLEM: Check Calcd Resid. Dens.  0.74Ang From Mo0E            3.23 eA-3     
RESPONSE: It is common for residual density to remain near heavy atoms, due to
fourier termination ripples.
;
_vrf_PLAT972_exp_13205_auto      
;
PROBLEM: Check Calcd Resid. Dens.  0.66Ang From Mo0E           -2.58 eA-3      
RESPONSE: It is common for residual density to remain near heavy atoms, due to
fourier termination ripples.
;
_vrf_PLAT975_exp_13205_auto      
;
PROBLEM: Check Calcd Resid. Dens.  1.07Ang From O02Q    .       1.65 eA-3     
RESPONSE: he residual electron density 1.07 angstrom from O1 is low and
is not in a position indicative of any unassigned atoms..
;
# end Validation Reply Form
####################################################################### 
# 
# 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_exp_13141_auto
_database_code_depnum_ccdc_archive 'CCDC 2341220'
loop_
_audit_author_name
_audit_author_address
'zhou zhaohui'
;xiamen university
China
;
_audit_update_record             
;
2024-03-17 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2024-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 Mo8 N24 Na2 O20, 12.5[H2O], 8[H2O]'
_chemical_formula_sum            'C24 H77 Mo8 N24 Na2 O40.50'
_chemical_formula_weight         2163.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Mo'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   18.2472(7)
_cell_length_b                   18.2472(7)
_cell_length_c                   10.4717(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3486.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2186
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.5850
_cell_measurement_theta_min      3.4270
_shelx_estimated_absorpt_T_max   0.368
_shelx_estimated_absorpt_T_min   0.189
_exptl_absorpt_coefficient_mu    12.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2142
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5042
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        63.977
_diffrn_reflns_theta_max         63.977
_diffrn_reflns_theta_min         3.425
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -48.00   0.50    2.13    --  -41.99-157.00  31.00   74
  2  ω   -123.00 -82.00   0.50    8.51    --  -96.00-119.00-173.00   82
  3  ω    -87.00 -21.00   0.50    8.51    --  -96.00  70.00  30.00  132
  4  ω   -163.00-133.00   0.50    8.51    --  -96.00-119.00-173.00   60
  5  ω    -19.00  36.00   0.50    2.13    --  -41.99  19.00 -90.00  110
  6  ω     80.00 108.00   0.50    2.13    --   41.99-157.00  31.00   56
  7  ω     53.00  79.00   0.50    2.13    --   41.99-157.00  31.00   52
  8  ω    -90.00 -48.00   0.50    8.51    --  -96.00 125.00  30.00   84
  9  ω    -51.00 -20.00   0.50    8.51    --  -96.00  45.00-180.00   62
 10  ω    -71.00 -41.00   0.50    8.51    --  -96.00  61.00   0.00   60
 11  ω     42.00  70.00   0.50    8.51    --  114.53 -61.00-150.00   56
 12  ω     42.00  71.00   0.50    8.51    --  114.53 -61.00-180.00   58
 13  ω     65.00  99.00   0.50    8.51    --  114.53 -77.00-180.00   68
 14  ω     45.00  71.00   0.50    8.51    --  114.53 -61.00  30.00   52
 15  ω     42.00  71.00   0.50    8.51    --  114.53 -61.00 150.00   58
 16  ω     42.00  67.00   0.50    8.51    --  114.53 -61.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0333413000
_diffrn_orient_matrix_UB_12      -0.0552032000
_diffrn_orient_matrix_UB_13      -0.0949033000
_diffrn_orient_matrix_UB_21      0.0404302000
_diffrn_orient_matrix_UB_22      -0.0630207000
_diffrn_orient_matrix_UB_23      0.0681071000
_diffrn_orient_matrix_UB_31      -0.0662071000
_diffrn_orient_matrix_UB_32      -0.0106958000
_diffrn_orient_matrix_UB_33      0.0893181000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1281
_reflns_number_total             1545
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0966P)²+2.2685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1388
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.02
 Mo2-H7 \\sim Mo1_$1-H7
 with sigma of 0.02
3. Others
 Sof(H11)=Sof(N1)=Sof(H1A)=Sof(H1B)=1-FVAR(1)
 Sof(H9)=Sof(N3)=Sof(H3A)=Sof(H3B)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C10(H10)
4.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.63537(4) 0.31895(3) 0.500000 0.0669(3) Uani 1 2 d S T P . .
Mo2 Mo 0.71712(3) 0.43343(4) 0.500000 0.0684(3) Uani 1 2 d DS T P . .
O7 O 0.6398(3) 0.5239(3) 0.500000 0.0690(15) Uani 1 2 d DS T P . .
O4 O 0.6595(2) 0.3881(2) 0.6350(5) 0.0728(11) Uani 1 1 d . . . . .
O1 O 0.7990(3) 0.3893(3) 0.500000 0.0785(17) Uani 1 2 d S T P . .
O6 O 0.7038(4) 0.2557(3) 0.500000 0.0807(18) Uani 1 2 d S T P . .
N8 N 0.5799(3) 0.2555(3) 0.3523(6) 0.0728(14) Uani 1 1 d . . . . .
N7 N 0.5067(3) 0.2408(3) 0.3548(6) 0.0792(15) Uani 1 1 d . . . . .
C9 C 0.6078(6) 0.2234(5) 0.2475(9) 0.104(3) Uani 1 1 d . . . . .
H9 H 0.657564 0.226235 0.221044 0.125 Uiso 0.342(19) 1 calc R U P A 1
C11 C 0.4932(6) 0.1997(6) 0.2547(12) 0.117(3) Uani 1 1 d . . . . .
H11 H 0.445931 0.181492 0.233397 0.140 Uiso 0.658(19) 1 calc R U P A 2
C10 C 0.5543(6) 0.1862(7) 0.1852(11) 0.122(3) Uani 1 1 d . . . . .
H10 H 0.558720 0.157413 0.110042 0.146 Uiso 1 1 calc R U . . .
H7 H 0.5938(12) 0.5156(8) 0.500000 0.05(2) Uiso 1 2 d DS . P . .
N1 N 0.6729(5) 0.2339(7) 0.2066(13) 0.111(5) Uani 0.658(19) 1 d . . P A 2
H1A H 0.702493 0.263743 0.247721 0.134 Uiso 0.658(19) 1 calc R U P A 2
H1B H 0.688121 0.211258 0.137291 0.134 Uiso 0.658(19) 1 calc R U P A 2
N3 N 0.4289(12) 0.1840(18) 0.209(3) 0.151(15) Uani 0.342(19) 1 d . . P A 1
H3A H 0.389345 0.201560 0.246113 0.181 Uiso 0.342(19) 1 calc R U P A 1
H3B H 0.424980 0.155890 0.141246 0.181 Uiso 0.342(19) 1 calc R U P A 1
Na2 Na 0.500000 0.500000 0.647(2) 0.208(6) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 2.5670(9) . ?
Mo1 O7 2.169(5) 11_566 ?
Mo1 O4 1.946(5) . ?
Mo1 O4 1.946(5) 10_556 ?
Mo1 O6 1.701(6) . ?
Mo1 N8 2.181(6) . ?
Mo1 N8 2.181(6) 10_556 ?
Mo2 O7 2.172(6) . ?
Mo2 O4 1.946(5) . ?
Mo2 O4 1.946(5) 10_556 ?
Mo2 O1 1.697(6) . ?
Mo2 N7 2.165(6) 12_656 ?
Mo2 N7 2.165(6) 3_655 ?
O7 H7 0.85(2) . ?
O7 Na2 3.008(12) . ?
O7 Na2 3.008(12) 9_666 ?
N8 N7 1.363(7) . ?
N8 C9 1.345(10) . ?
N7 C11 1.313(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.355(13) . ?
C9 N1 1.276(13) . ?
C11 H11 0.9500 . ?
C11 C10 1.355(14) . ?
C11 N3 1.30(2) . ?
C10 H10 0.9500 . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
Na2 H7 2.32(2) . ?
Na2 Na2 3.07(4) 9_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Mo1 Mo2 105.21(15) 11_566 . ?
O7 Mo1 N8 75.49(17) 11_566 . ?
O7 Mo1 N8 75.49(17) 11_566 10_556 ?
O4 Mo1 Mo2 48.73(13) 10_556 . ?
O4 Mo1 Mo2 48.73(13) . . ?
O4 Mo1 O7 89.25(16) . 11_566 ?
O4 Mo1 O7 89.25(16) 10_556 11_566 ?
O4 Mo1 O4 93.2(3) 10_556 . ?
O4 Mo1 N8 86.2(2) . 10_556 ?
O4 Mo1 N8 164.73(18) . . ?
O4 Mo1 N8 86.2(2) 10_556 . ?
O4 Mo1 N8 164.73(18) 10_556 10_556 ?
O6 Mo1 Mo2 97.2(2) . . ?
O6 Mo1 O7 157.6(3) . 11_566 ?
O6 Mo1 O4 105.9(2) . 10_556 ?
O6 Mo1 O4 105.9(2) . . ?
O6 Mo1 N8 88.9(2) . . ?
O6 Mo1 N8 88.9(2) . 10_556 ?
N8 Mo1 Mo2 134.55(15) . . ?
N8 Mo1 Mo2 134.55(15) 10_556 . ?
N8 Mo1 N8 90.4(3) . 10_556 ?
O7 Mo2 Mo1 103.95(15) . . ?
O4 Mo2 Mo1 48.73(14) 10_556 . ?
O4 Mo2 Mo1 48.73(14) . . ?
O4 Mo2 O7 88.38(16) 10_556 . ?
O4 Mo2 O7 88.38(16) . . ?
O4 Mo2 O4 93.2(3) . 10_556 ?
O4 Mo2 N7 86.8(2) . 12_656 ?
O4 Mo2 N7 164.5(2) . 3_655 ?
O4 Mo2 N7 164.5(2) 10_556 12_656 ?
O4 Mo2 N7 86.8(2) 10_556 3_655 ?
O1 Mo2 Mo1 97.2(2) . . ?
O1 Mo2 O7 158.8(3) . . ?
O1 Mo2 O4 105.91(19) . . ?
O1 Mo2 O4 105.91(19) . 10_556 ?
O1 Mo2 N7 88.9(2) . 3_655 ?
O1 Mo2 N7 88.9(2) . 12_656 ?
N7 Mo2 Mo1 135.12(17) 12_656 . ?
N7 Mo2 Mo1 135.12(17) 3_655 . ?
N7 Mo2 O7 76.16(18) 12_656 . ?
N7 Mo2 O7 76.16(18) 3_655 . ?
N7 Mo2 N7 89.2(3) 12_656 3_655 ?
Mo1 O7 Mo2 119.2(3) 3_655 . ?
Mo1 O7 H7 120.6(11) 3_655 . ?
Mo1 O7 Na2 115.5(2) 3_655 9_666 ?
Mo1 O7 Na2 115.5(2) 3_655 . ?
Mo2 O7 H7 120.3(11) . . ?
Mo2 O7 Na2 116.1(2) . . ?
Mo2 O7 Na2 116.1(2) . 9_666 ?
Na2 O7 H7 30.7(3) . . ?
Na2 O7 H7 30.7(3) 9_666 . ?
Na2 O7 Na2 61.3(7) 9_666 . ?
Mo1 O4 Mo2 82.5(2) . . ?
N7 N8 Mo1 123.0(4) . . ?
C9 N8 Mo1 129.4(5) . . ?
C9 N8 N7 107.5(6) . . ?
N8 N7 Mo2 123.3(4) . 11_566 ?
C11 N7 Mo2 130.3(6) . 11_566 ?
C11 N7 N8 106.3(7) . . ?
N8 C9 H9 125.1 . . ?
N8 C9 C10 109.8(8) . . ?
C10 C9 H9 125.1 . . ?
N1 C9 N8 124.1(10) . . ?
N1 C9 C10 125.7(11) . . ?
N7 C11 H11 123.9 . . ?
N7 C11 C10 112.2(9) . . ?
C10 C11 H11 123.9 . . ?
N3 C11 N7 126.1(15) . . ?
N3 C11 C10 120.5(16) . . ?
C9 C10 H10 127.9 . . ?
C11 C10 C9 104.2(9) . . ?
C11 C10 H10 127.9 . . ?
C9 N1 H1A 120.0 . . ?
C9 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C11 N3 H3A 120.0 . . ?
C11 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
O7 Na2 O7 74.9(3) 9_666 11_566 ?
O7 Na2 O7 118.7(7) 9_666 . ?
O7 Na2 O7 74.9(3) 9_666 3_655 ?
O7 Na2 O7 74.9(3) 3_655 . ?
O7 Na2 O7 74.9(3) 11_566 . ?
O7 Na2 O7 118.7(7) 11_566 3_655 ?
O7 Na2 H7 10.8(3) . . ?
O7 Na2 H7 70.1(5) 3_655 9_666 ?
O7 Na2 H7 70.1(5) . 12_656 ?
O7 Na2 H7 10.8(3) 9_666 9_666 ?
O7 Na2 H7 10.8(3) 3_655 12_656 ?
O7 Na2 H7 70.4(5) 11_566 9_666 ?
O7 Na2 H7 10.8(3) 11_566 11_566 ?
O7 Na2 H7 107.8(8) 9_666 . ?
O7 Na2 H7 70.4(5) . 11_566 ?
O7 Na2 H7 70.4(5) 9_666 12_656 ?
O7 Na2 H7 107.8(8) 11_566 12_656 ?
O7 Na2 H7 70.1(5) 11_566 . ?
O7 Na2 H7 107.8(8) . 9_666 ?
O7 Na2 H7 107.8(8) 3_655 11_566 ?
O7 Na2 H7 70.4(5) 3_655 . ?
O7 Na2 H7 70.1(5) 9_666 11_566 ?
O7 Na2 Na2 59.3(3) 11_566 9_666 ?
O7 Na2 Na2 59.3(3) . 9_666 ?
O7 Na2 Na2 59.3(3) 9_666 9_666 ?
O7 Na2 Na2 59.3(3) 3_655 9_666 ?
H7 Na2 H7 64.0(6) 9_666 12_656 ?
H7 Na2 H7 64.0(6) 9_666 11_566 ?
H7 Na2 H7 97.0(10) 11_566 12_656 ?
H7 Na2 H7 97.0(10) . 9_666 ?
H7 Na2 H7 64.0(6) . 11_566 ?
H7 Na2 H7 64.0(6) . 12_656 ?
Na2 Na2 H7 48.5(5) 9_666 12_656 ?
Na2 Na2 H7 48.5(5) 9_666 11_566 ?
Na2 Na2 H7 48.5(5) 9_666 9_666 ?
Na2 Na2 H7 48.5(5) 9_666 . ?

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
Mo1 N8 N7 Mo2 3.3(8) . . . 11_566 ?
Mo1 N8 N7 C11 -177.8(7) . . . . ?
Mo1 N8 C9 C10 176.8(7) . . . . ?
Mo1 N8 C9 N1 -10.6(16) . . . . ?
Mo2 N7 C11 C10 178.8(8) 11_566 . . . ?
Mo2 N7 C11 N3 12(3) 11_566 . . . ?
N8 N7 C11 C10 0.0(13) . . . . ?
N8 N7 C11 N3 -167(2) . . . . ?
N8 C9 C10 C11 2.0(13) . . . . ?
N7 N8 C9 C10 -2.1(11) . . . . ?
N7 N8 C9 N1 170.5(11) . . . . ?
N7 C11 C10 C9 -1.2(14) . . . . ?
C9 N8 N7 Mo2 -177.6(6) . . . 11_566 ?
C9 N8 N7 C11 1.3(10) . . . . ?
N1 C9 C10 C11 -170.4(13) . . . . ?
N3 C11 C10 C9 167(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 372.8 124.7 '12.5 H2O'
2 0.000 0.500 -0.165 192.5 79.3 '8 H2O'
3 0.500 0.500 0.000 372.8 124.7 '12.5 H2O'
4 0.500 0.000 -0.675 192.5 79.3 '8 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.368
_oxdiff_exptl_absorpt_empirical_full_min 0.801
####################################################################### 
# 
# 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_exp_13130_auto
_database_code_depnum_ccdc_archive 'CCDC 2341221'
loop_
_audit_author_name
_audit_author_address
'zhou zhaohui'
;xiamen university
China
;
_audit_update_record             
;
2024-03-17 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2024-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'H Mo4 O13, 2(C3 H6 N3)'
_chemical_formula_sum            'C6 H13 Mo4 N6 O13'
_chemical_formula_weight         760.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Mo '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8832(6)
_cell_length_b                   10.3837(8)
_cell_length_c                   11.8466(8)
_cell_angle_alpha                104.127(6)
_cell_angle_beta                 104.250(7)
_cell_angle_gamma                102.460(7)
_cell_volume                     871.33(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5082
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.4850
_cell_measurement_theta_min      4.1430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    23.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7409
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        63.996
_diffrn_reflns_theta_max         63.996
_diffrn_reflns_theta_min         4.055
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 113.00   0.50    0.15    --  108.12-125.00-180.00  154
  2  ω     36.00  64.00   0.50    0.15    --  108.12-125.00-120.00   56
  3  ω     72.00 117.00   0.50    0.15    --  108.12-125.00-120.00   90
  4  ω     80.00 105.00   0.50    0.15    --  108.12 -95.00 -90.00   50
  5  ω     37.00 117.00   0.50    0.15    --  108.12-125.00 -60.00  160
  6  ω     75.00 104.00   0.50    0.15    --  108.12 -95.00 -30.00   58
  7  ω     92.00 117.00   0.50    0.15    --  108.12-125.00  90.00   50
  8  ω     91.00 116.00   0.50    0.15    --  108.12-125.00 120.00   50
  9  ω    -12.00  27.00   0.50    0.10    --   42.49 -19.00 -30.00   78
 10  ω    -19.00  66.00   0.50    0.10    --   42.49 -67.00 -52.00  170
 11  ω     59.00 102.00   0.50    0.15    --  108.12 -77.00 -60.00   86
 12  ω     37.00  68.00   0.50    0.15    --  108.12 -61.00 -30.00   62
 13  ω     34.00  59.00   0.50    0.15    --  108.12 -67.00 -52.00   50
 14  ω     42.00  71.00   0.50    0.15    --  108.12 -61.00 -90.00   58
 15  ω     35.00  71.00   0.50    0.15    --  108.12 -61.00-150.00   72
 16  ω     38.00  63.00   0.50    0.15    --  108.12 -61.00-180.00   50
 17  ω    120.00 177.00   0.50    0.15    --  108.12  30.00 -30.00  114
 18  ω    139.00 175.00   0.50    0.15    --  108.12  45.00   0.00   72
 19  ω     88.00 162.00   0.50    0.15    --  108.12  61.00  30.00  148
 20  ω     88.00 134.00   0.50    0.15    --  108.12  45.00   0.00   92
 21  ω    106.00 134.00   0.50    0.15    --  108.12  67.00  81.00   56
 22  ω     87.00 147.00   0.50    0.15    --  108.12  45.00  90.00  120
 23  ω    149.00 178.00   0.50    0.15    --  108.12  45.00  90.00   58
 24  ω     48.00 114.00   0.50    0.10    --   42.49  67.00  81.00  132
 25  ω     81.00 115.00   0.50    0.15    --  108.12  30.00 -30.00   68
 26  ω     93.00 133.00   0.50    0.15    --  108.12 125.00 -90.00   80
 27  ω     71.00 108.00   0.50    0.10    --   42.49 178.00-150.00   74
 28  ω     69.00 101.00   0.50    0.10    --   42.49 178.00 -90.00   64
 29  ω     61.00 117.00   0.50    0.10    --   42.49 178.00 -30.00  112
 30  ω    153.00 178.00   0.50    0.15    --  108.12 125.00 -90.00   50
 31  ω    -34.00   7.00   0.50    0.10    --  -42.49  38.00  30.00   82
 32  ω    -53.00  26.00   0.50    0.10    --  -42.49  67.00  81.00  158
 33  ω   -104.00 -32.00   0.50    0.15    --  -96.00  77.00 120.00  144
 34  ω    -81.00 -29.00   0.50    0.15    --  -96.00  67.00  81.00  104
 35  ω    -48.00 -22.00   0.50    0.15    --  -96.00  45.00 -60.00   52
 36  ω    -50.00 -22.00   0.50    0.15    --  -96.00  45.00-120.00   56
 37  ω    -49.00 -21.00   0.50    0.15    --  -96.00  45.00-150.00   56
 38  ω    -48.00 -20.00   0.50    0.15    --  -96.00  45.00-180.00   56
 39  ω   -168.00 -72.00   0.50    0.15    --  -96.00 -67.00 -52.00  192
 40  ω   -173.00-143.00   0.50    0.15    --  -96.00 -95.00  60.00   60
 41  ω   -130.00 -80.00   0.50    0.15    --  -96.00 -95.00  60.00  100
 42  ω   -111.00 -42.00   0.50    0.10    --  -42.49 -67.00 -52.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0760499000
_diffrn_orient_matrix_UB_12      0.1384210000
_diffrn_orient_matrix_UB_13      0.1057038000
_diffrn_orient_matrix_UB_21      0.1912843000
_diffrn_orient_matrix_UB_22      -0.0218163000
_diffrn_orient_matrix_UB_23      0.0286070000
_diffrn_orient_matrix_UB_31      0.0459521000
_diffrn_orient_matrix_UB_32      0.0773040000
_diffrn_orient_matrix_UB_33      -0.0893286000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2613
_reflns_number_total             2867
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.549
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       0.00029(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Rotating group:
 N23(H23A,H23B), N29(H29A,H29B)
1.b Ternary CH refined with riding coordinates:
 O5(H5)
1.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5A), N1(H1), N28(H28), C3(H3), C22(H22), C26(H26), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.20949(7) 0.37180(5) 0.58227(4) 0.0096(2) Uani 1 1 d . . . . .
Mo2 Mo 0.38678(7) 0.61976(5) 0.48067(4) 0.0095(2) Uani 1 1 d . . . . .
Mo3 Mo 0.98171(7) 0.61667(5) 0.74684(4) 0.0105(2) Uani 1 1 d . . . . .
Mo4 Mo 0.59222(7) 0.56164(5) 0.80349(4) 0.0106(2) Uani 1 1 d . . . . .
O5 O 0.1789(6) 0.4259(5) 0.4381(4) 0.0096(9) Uani 1 1 d . . . . .
H5 H 0.260434 0.371973 0.410897 0.014 Uiso 1 1 calc R U . . .
O6 O 0.2695(6) 0.5744(5) 0.3114(4) 0.0102(9) Uani 1 1 d . . . . .
O O 0.8013(6) 0.6909(5) 0.7959(4) 0.0120(9) Uani 1 1 d . . . . .
O3 O 0.6026(6) 0.7278(5) 0.4946(4) 0.0134(10) Uani 1 1 d . . . . .
O9 O 0.5341(6) 0.4587(5) 0.3904(4) 0.0129(10) Uani 1 1 d . . . . .
O10 O 0.3819(6) 0.3873(5) 0.7314(4) 0.0139(10) Uani 1 1 d . . . . .
O12 O 1.1287(6) 0.7675(5) 0.7570(4) 0.0159(10) Uani 1 1 d . . . . .
O13 O 0.2830(7) 0.7326(5) 0.5429(4) 0.0148(10) Uani 1 1 d . . . . .
O2 O 0.0716(6) 0.2074(5) 0.5397(4) 0.0156(10) Uani 1 1 d . . . . .
O15 O 0.6899(6) 0.5116(5) 0.9257(4) 0.0166(10) Uani 1 1 d . . . . .
O16 O 1.0775(6) 0.5751(5) 0.8757(4) 0.0150(10) Uani 1 1 d . . . . .
O17 O 0.4882(6) 0.6787(5) 0.8599(4) 0.0164(10) Uani 1 1 d . . . . .
N4 N 0.6331(8) 0.2181(6) 0.9258(5) 0.0169(12) Uani 1 1 d . . . . .
H4 H 0.708092 0.298813 0.975774 0.020 Uiso 1 1 calc R U . . .
N5 N 0.4891(7) 0.1982(6) 0.8254(5) 0.0138(12) Uani 1 1 d . . . . .
H5A H 0.452784 0.264498 0.801650 0.017 Uiso 1 1 calc R U . . .
N23 N 0.2713(8) 0.0120(6) 0.6614(5) 0.0157(12) Uani 1 1 d . . . . .
H23A H 0.204921 -0.071262 0.654440 0.019 Uiso 1 1 d R U . . .
H23B H 0.202116 0.068268 0.660613 0.019 Uiso 1 1 d R U . . .
N1 N -0.0364(8) 0.7161(6) 0.1284(5) 0.0177(13) Uani 1 1 d . . . . .
H1 H -0.090780 0.630038 0.080160 0.021 Uiso 1 1 calc R U . . .
N28 N 0.0989(8) 0.7571(6) 0.2374(5) 0.0134(12) Uani 1 1 d . . . . .
H28 H 0.144739 0.700743 0.271810 0.016 Uiso 1 1 calc R U . . .
N29 N 0.2896(8) 0.9644(6) 0.3910(5) 0.0175(12) Uani 1 1 d . . . . .
H29A H 0.390969 0.944676 0.384814 0.021 Uiso 1 1 d R U . . .
H29B H 0.307079 1.054606 0.406274 0.021 Uiso 1 1 d R U . . .
C24 C 0.1521(9) 0.8950(7) 0.2847(6) 0.0136(14) Uani 1 1 d . . . . .
C3 C 0.6405(9) 0.0947(7) 0.9351(6) 0.0168(14) Uani 1 1 d . . . . .
H3 H 0.725687 0.079444 0.998882 0.020 Uiso 1 1 calc R U . . .
C2 C 0.4121(9) 0.0621(7) 0.7688(6) 0.0152(14) Uani 1 1 d . . . . .
C22 C 0.5045(9) -0.0089(7) 0.8373(6) 0.0184(15) Uani 1 1 d . . . . .
H22 H 0.479725 -0.106561 0.820502 0.022 Uiso 1 1 calc R U . . .
C26 C -0.0725(10) 0.8307(8) 0.1072(6) 0.0197(15) Uani 1 1 d . . . . .
H26 H -0.162716 0.831730 0.037734 0.024 Uiso 1 1 calc R U . . .
C25 C 0.0422(9) 0.9458(8) 0.2022(6) 0.0176(15) Uani 1 1 d . . . . .
H25 H 0.047065 1.040031 0.210850 0.021 Uiso 1 1 calc R U . . .
O4 O 0.0871(6) 0.4766(5) 0.6491(4) 0.0133(11) Uani 1 1 d . . . . .


_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 O5 1.901(4) . ?
Mo1 O3 2.227(4) 2_666 ?
Mo1 O9 2.270(5) 2_666 ?
Mo1 O10 1.891(4) . ?
Mo1 O2 1.691(5) . ?
Mo1 O4 1.775(4) . ?
Mo2 O5 2.160(4) . ?
Mo2 O6 1.880(4) . ?
Mo2 O3 1.769(5) . ?
Mo2 O9 1.934(5) 2_666 ?
Mo2 O9 2.422(5) . ?
Mo2 O13 1.695(5) . ?
Mo3 O5 2.126(4) 2_666 ?
Mo3 O6 2.302(4) 2_666 ?
Mo3 O 1.902(4) . ?
Mo3 O12 1.692(5) . ?
Mo3 O16 1.727(4) . ?
Mo3 O4 2.078(4) 1_655 ?
Mo4 O6 2.344(5) 2_666 ?
Mo4 O 1.924(5) . ?
Mo4 O9 2.204(5) 2_666 ?
Mo4 O10 2.002(5) . ?
Mo4 O15 1.718(5) . ?
Mo4 O17 1.703(5) . ?
O5 H5 1.0000 . ?
N4 H4 0.8800 . ?
N4 N5 1.365(8) . ?
N4 C3 1.324(9) . ?
N5 H5A 0.8800 . ?
N5 C2 1.335(9) . ?
N23 H23A 0.8817 . ?
N23 H23B 0.8813 . ?
N23 C2 1.361(9) . ?
N1 H1 0.8800 . ?
N1 N28 1.358(8) . ?
N1 C26 1.348(9) . ?
N28 H28 0.8800 . ?
N28 C24 1.332(9) . ?
N29 H29A 0.8821 . ?
N29 H29B 0.8824 . ?
N29 C24 1.353(8) . ?
C24 C25 1.420(9) . ?
C3 H3 0.9500 . ?
C3 C22 1.390(10) . ?
C2 C22 1.402(9) . ?
C22 H22 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.374(10) . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mo1 O3 81.24(17) . 2_666 ?
O5 Mo1 O9 71.71(18) . 2_666 ?
O3 Mo1 O9 71.85(17) 2_666 2_666 ?
O10 Mo1 O5 144.0(2) . . ?
O10 Mo1 O3 81.35(18) . 2_666 ?
O10 Mo1 O9 72.97(18) . 2_666 ?
O2 Mo1 O5 106.7(2) . . ?
O2 Mo1 O3 84.65(19) . 2_666 ?
O2 Mo1 O9 156.5(2) . 2_666 ?
O2 Mo1 O10 102.8(2) . . ?
O2 Mo1 O4 104.5(2) . . ?
O4 Mo1 O5 95.94(19) . . ?
O4 Mo1 O3 170.85(19) . 2_666 ?
O4 Mo1 O9 99.01(19) . 2_666 ?
O4 Mo1 O10 96.3(2) . . ?
O5 Mo2 O9 80.13(16) . . ?
O6 Mo2 O5 76.62(18) . . ?
O6 Mo2 O9 76.94(18) . . ?
O6 Mo2 O9 143.5(2) . 2_666 ?
O3 Mo2 O5 156.27(19) . . ?
O3 Mo2 O6 100.2(2) . . ?
O3 Mo2 O9 98.5(2) . 2_666 ?
O3 Mo2 O9 76.28(17) . . ?
O9 Mo2 O5 73.69(18) 2_666 . ?
O9 Mo2 O9 77.4(2) 2_666 . ?
O13 Mo2 O5 99.9(2) . . ?
O13 Mo2 O6 102.7(2) . . ?
O13 Mo2 O3 103.7(2) . . ?
O13 Mo2 O9 179.6(2) . . ?
O13 Mo2 O9 103.0(2) . 2_666 ?
O5 Mo3 O6 69.07(16) 2_666 2_666 ?
O Mo3 O5 87.87(18) . 2_666 ?
O Mo3 O6 76.00(18) . 2_666 ?
O Mo3 O4 157.84(19) . 1_655 ?
O12 Mo3 O5 96.0(2) . 2_666 ?
O12 Mo3 O6 163.83(19) . 2_666 ?
O12 Mo3 O 98.1(2) . . ?
O12 Mo3 O16 105.7(2) . . ?
O12 Mo3 O4 99.5(2) . 1_655 ?
O16 Mo3 O5 155.4(2) . 2_666 ?
O16 Mo3 O6 90.2(2) . 2_666 ?
O16 Mo3 O 100.1(2) . . ?
O16 Mo3 O4 87.98(19) . 1_655 ?
O4 Mo3 O5 77.00(17) 1_655 2_666 ?
O4 Mo3 O6 83.44(17) 1_655 2_666 ?
O Mo4 O6 74.56(17) . 2_666 ?
O Mo4 O9 85.90(18) . 2_666 ?
O Mo4 O10 152.31(19) . . ?
O9 Mo4 O6 73.05(16) 2_666 2_666 ?
O10 Mo4 O6 82.52(17) . 2_666 ?
O10 Mo4 O9 72.52(17) . 2_666 ?
O15 Mo4 O6 87.80(19) . 2_666 ?
O15 Mo4 O 101.4(2) . . ?
O15 Mo4 O9 157.0(2) . 2_666 ?
O15 Mo4 O10 92.9(2) . . ?
O17 Mo4 O6 166.2(2) . 2_666 ?
O17 Mo4 O 98.0(2) . . ?
O17 Mo4 O9 95.1(2) . 2_666 ?
O17 Mo4 O10 101.0(2) . . ?
O17 Mo4 O15 105.2(2) . . ?
Mo1 O5 Mo2 108.0(2) . . ?
Mo1 O5 Mo3 146.8(2) . 2_666 ?
Mo1 O5 H5 91.1 . . ?
Mo2 O5 H5 91.1 . . ?
Mo3 O5 Mo2 105.04(18) 2_666 . ?
Mo3 O5 H5 91.1 2_666 . ?
Mo2 O6 Mo3 108.4(2) . 2_666 ?
Mo2 O6 Mo4 111.2(2) . 2_666 ?
Mo3 O6 Mo4 89.24(16) 2_666 2_666 ?
Mo3 O Mo4 117.1(2) . . ?
Mo2 O3 Mo1 117.9(2) . 2_666 ?
Mo1 O9 Mo2 93.93(17) 2_666 . ?
Mo2 O9 Mo1 102.65(19) 2_666 2_666 ?
Mo2 O9 Mo2 102.6(2) 2_666 . ?
Mo2 O9 Mo4 151.7(3) 2_666 2_666 ?
Mo4 O9 Mo1 94.95(18) 2_666 2_666 ?
Mo4 O9 Mo2 98.05(17) 2_666 . ?
Mo1 O10 Mo4 115.8(2) . . ?
N5 N4 H4 125.9 . . ?
C3 N4 H4 125.9 . . ?
C3 N4 N5 108.1(6) . . ?
N4 N5 H5A 125.5 . . ?
C2 N5 N4 109.1(5) . . ?
C2 N5 H5A 125.5 . . ?
H23A N23 H23B 109.3 . . ?
C2 N23 H23A 109.7 . . ?
C2 N23 H23B 109.5 . . ?
N28 N1 H1 126.1 . . ?
C26 N1 H1 126.1 . . ?
C26 N1 N28 107.9(6) . . ?
N1 N28 H28 124.9 . . ?
C24 N28 N1 110.1(5) . . ?
C24 N28 H28 124.9 . . ?
H29A N29 H29B 109.3 . . ?
C24 N29 H29A 109.5 . . ?
C24 N29 H29B 109.6 . . ?
N28 C24 N29 122.7(6) . . ?
N28 C24 C25 107.1(6) . . ?
N29 C24 C25 130.2(7) . . ?
N4 C3 H3 125.2 . . ?
N4 C3 C22 109.7(6) . . ?
C22 C3 H3 125.2 . . ?
N5 C2 N23 121.8(6) . . ?
N5 C2 C22 108.1(6) . . ?
N23 C2 C22 130.1(7) . . ?
C3 C22 C2 104.9(6) . . ?
C3 C22 H22 127.5 . . ?
C2 C22 H22 127.5 . . ?
N1 C26 H26 125.5 . . ?
N1 C26 C25 109.0(6) . . ?
C25 C26 H26 125.5 . . ?
C24 C25 H25 127.0 . . ?
C26 C25 C24 105.9(6) . . ?
C26 C25 H25 127.0 . . ?
Mo1 O4 Mo3 171.4(3) . 1_455 ?

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
O5 Mo1 O10 Mo4 28.4(5) . . . . ?
O5 Mo2 O6 Mo3 7.02(17) . . . 2_666 ?
O5 Mo2 O6 Mo4 -89.5(2) . . . 2_666 ?
O5 Mo2 O3 Mo1 8.3(6) . . . 2_666 ?
O6 Mo2 O3 Mo1 -71.7(3) . . . 2_666 ?
O3 Mo1 O10 Mo4 90.2(2) 2_666 . . . ?
O3 Mo2 O6 Mo3 163.0(2) . . . 2_666 ?
O3 Mo2 O6 Mo4 66.4(2) . . . 2_666 ?
O9 Mo1 O10 Mo4 16.7(2) 2_666 . . . ?
O9 Mo2 O6 Mo3 43.3(4) 2_666 . . 2_666 ?
O9 Mo2 O6 Mo3 89.8(2) . . . 2_666 ?
O9 Mo2 O6 Mo4 -53.2(4) 2_666 . . 2_666 ?
O9 Mo2 O6 Mo4 -6.77(17) . . . 2_666 ?
O9 Mo2 O3 Mo1 76.8(3) 2_666 . . 2_666 ?
O9 Mo2 O3 Mo1 2.1(2) . . . 2_666 ?
O13 Mo2 O6 Mo3 -90.3(2) . . . 2_666 ?
O13 Mo2 O6 Mo4 173.1(2) . . . 2_666 ?
O13 Mo2 O3 Mo1 -177.5(2) . . . 2_666 ?
O2 Mo1 O10 Mo4 172.7(2) . . . . ?
N4 N5 C2 N23 -176.1(6) . . . . ?
N4 N5 C2 C22 2.3(7) . . . . ?
N4 C3 C22 C2 -0.9(8) . . . . ?
N5 N4 C3 C22 2.3(8) . . . . ?
N5 C2 C22 C3 -0.9(8) . . . . ?
N23 C2 C22 C3 177.4(7) . . . . ?
N1 N28 C24 N29 -177.7(6) . . . . ?
N1 N28 C24 C25 1.1(7) . . . . ?
N1 C26 C25 C24 -0.3(8) . . . . ?
N28 N1 C26 C25 0.9(8) . . . . ?
N28 C24 C25 C26 -0.5(7) . . . . ?
N29 C24 C25 C26 178.1(7) . . . . ?
C3 N4 N5 C2 -2.9(7) . . . . ?
C26 N1 N28 C24 -1.3(8) . . . . ?
O4 Mo1 O10 Mo4 -80.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.505
_oxdiff_exptl_absorpt_empirical_full_min 0.441
####################################################################### 
# 
# 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_exp_17703_auto
_database_code_depnum_ccdc_archive 'CCDC 2341222'
loop_
_audit_author_name
_audit_author_address
'zhou zhaohui'
;xiamen university
China
;
_audit_update_record             
;
2024-03-17 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H32 Mo16 N24 Na2 O49'
_chemical_formula_sum            'C24 H29 Mo16 N23 Na2 O49'
_chemical_formula_weight         3004.72
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   32.8779(2)
_cell_length_b                   32.8779(2)
_cell_length_c                   20.6940(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22369.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18498
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.9900
_cell_measurement_theta_min      3.4130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             11360
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46232
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        63.995
_diffrn_reflns_theta_max         63.995
_diffrn_reflns_theta_min         2.523
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  28.00   1.00    5.00    --  -40.50  37.00 -60.00   66
  2  ω     37.00  92.00   1.00    5.00    --   43.29-125.00 150.00   55
  3  ω    110.00 144.00   1.00   11.00    --   95.91  77.00-150.00   34
  4  ω    116.00 164.00   1.00   11.00    --   95.91 125.00 -60.00   48
  5  ω    103.00 148.00   1.00   11.00    --   95.91  77.00 -60.00   45
  6  ω     16.00 102.00   1.00   11.00    --   95.91 -94.00  30.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0317449000
_diffrn_orient_matrix_UB_12      -0.0297423000
_diffrn_orient_matrix_UB_13      0.0277007000
_diffrn_orient_matrix_UB_21      -0.0022240000
_diffrn_orient_matrix_UB_22      0.0218770000
_diffrn_orient_matrix_UB_23      0.0657021000
_diffrn_orient_matrix_UB_31      -0.0343949000
_diffrn_orient_matrix_UB_32      -0.0288824000
_diffrn_orient_matrix_UB_33      0.0212818000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                16038
_reflns_number_total             18230
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.792
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.451(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         18230
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1356
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.549(17)
 0.451(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
3. Uiso/Uaniso restraints and constraints
Na1 \\sim H03V: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Na21 \\sim Na1: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O00V \\sim O015 \\sim O016 \\sim O00S \\sim O00J \\sim Na3: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C02Z: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(C03Z) \\sim Ueq, Uanis(C03V) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O00V) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1) \\sim Ueq, Uanis(C02G) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N01O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na21) \\sim Ueq, Uanis(Na1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C02A) \\sim Ueq, Uanis(C03J) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N01H) \\sim Ueq, Uanis(N029) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O00U) \\sim Ueq, Uanis(C03L) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N02H) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N01I) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(H03I)=Sof(N1)=Sof(H1A)=Sof(H1B)=Sof(Na1)=1-FVAR(1)
 Sof(H02T)=Sof(N17)=Sof(H17A)=Sof(H17B)=Sof(Na21)=FVAR(1)
 Fixed Sof: H02I(0.5) H03G(0.5) N11(0.5) H11A(0.5) H11B(0.5) N13(0.5)
 H13A(0.5) H13B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C027(H027), C02A(H02A), C02B(H02B), C02F(H02F), C02I(H02I), C02T(H02T),
 C02Z(H02Z), C032(H032), C034(H034), C035(H035), C039(H039), C03D(H03G),
 C03E(H03H), C03F(H03I), C03G(H03J), C03L(H03L), C03M(H03M), C03V(H03V)
5.b X=CH2 refined with riding coordinates:
 N01Z(H01A,H01B), N02H(H02C,H02D), N02L(H02E,H02G), N031(H03A,H03B), N036(H03C,
 H03D), N03C(H03E,H03F), N1(H1A,H1B), N17(H17A,H17B), N11(H11A,H11B), N13(H13A,
 H13B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.46149(3) 0.71648(4) 0.16426(6) 0.0188(3) Uani 1 1 d . . . . .
Mo02 Mo 0.53700(3) 0.58609(3) 0.19128(6) 0.0174(2) Uani 1 1 d . . . . .
Mo03 Mo 0.53545(3) 0.58891(3) 0.31569(6) 0.0189(2) Uani 1 1 d . . . . .
Mo04 Mo 0.59997(3) 0.62342(4) 0.07762(6) 0.0207(3) Uani 1 1 d . . . . .
Mo05 Mo 0.66630(3) 0.66475(4) 0.07869(6) 0.0220(3) Uani 1 1 d . . . . .
Mo06 Mo 0.50937(3) 0.74313(4) 0.07539(6) 0.0218(3) Uani 1 1 d . . . . .
Mo07 Mo 0.45854(3) 0.72225(4) 0.32802(6) 0.0206(3) Uani 1 1 d . . . . .
Mo08 Mo 0.72250(3) 0.71300(4) 0.31648(6) 0.0211(3) Uani 1 1 d . . . . .
Mo09 Mo 0.59680(3) 0.79703(4) 0.07341(6) 0.0227(3) Uani 1 1 d . . . . .
Mo0A Mo 0.72560(3) 0.70800(4) 0.19240(6) 0.0217(3) Uani 1 1 d . . . . .
Mo0B Mo 0.59371(4) 0.63325(4) 0.43047(6) 0.0229(3) Uani 1 1 d . . . . .
Mo0C Mo 0.64322(4) 0.82998(4) 0.15823(6) 0.0256(3) Uani 1 1 d . . . . .
Mo0D Mo 0.50420(4) 0.75628(4) 0.41336(6) 0.0260(3) Uani 1 1 d . . . . .
Mo0E Mo 0.65833(4) 0.67678(4) 0.43031(6) 0.0251(3) Uani 1 1 d . . . . .
Mo0F Mo 0.63958(4) 0.83743(4) 0.32055(7) 0.0274(3) Uani 1 1 d . . . . .
Mo0G Mo 0.59037(4) 0.81207(4) 0.40799(6) 0.0272(3) Uani 1 1 d . . . . .
O00H O 0.6726(3) 0.8109(3) 0.2446(5) 0.026(2) Uani 1 1 d . . . . .
O00I O 0.4669(3) 0.6819(3) 0.2522(5) 0.020(2) Uani 1 1 d . . . . .
O00J O 0.6223(3) 0.7818(3) 0.3440(5) 0.021(2) Uani 1 1 d . . . . .
O00K O 0.6848(2) 0.7315(3) 0.2511(5) 0.0162(19) Uani 1 1 d . . . . .
O00L O 0.5312(3) 0.6315(2) 0.2513(5) 0.0175(19) Uani 1 1 d . . . . .
O00M O 0.5579(3) 0.5489(3) 0.2560(5) 0.020(2) Uani 1 1 d . . . . .
O00N O 0.6002(3) 0.6045(3) 0.1771(5) 0.019(2) Uani 1 1 d . . . . .
O00O O 0.6863(3) 0.7225(3) 0.1149(5) 0.022(2) Uani 1 1 d . . . . .
O00P O 0.5404(3) 0.6280(3) 0.1149(5) 0.017(2) Uani 1 1 d . . . . .
O00Q O 0.5363(3) 0.6347(3) 0.3864(5) 0.027(2) Uani 1 1 d . . . . .
O00R O 0.6110(3) 0.6787(3) 0.1109(5) 0.020(2) Uani 1 1 d . . . . .
O00S O 0.4794(3) 0.7560(3) 0.2448(5) 0.022(2) Uani 1 1 d . . . . .
O00T O 0.5189(3) 0.7048(3) 0.1474(4) 0.017(2) Uani 1 1 d . . . . .
O00U O 0.6787(3) 0.7315(3) 0.3858(5) 0.025(2) Uani 1 1 d . U . . .
O00V O 0.5417(3) 0.7880(3) 0.1321(5) 0.018(2) Uani 1 1 d . U . . .
O00W O 0.6832(3) 0.6579(3) 0.1783(5) 0.029(2) Uani 1 1 d . . . . .
O00X O 0.5715(3) 0.7385(3) 0.0543(5) 0.025(2) Uani 1 1 d . . . . .
O00Y O 0.6268(3) 0.7736(3) 0.1462(5) 0.023(2) Uani 1 1 d . . . . .
O00Z O 0.5157(3) 0.7134(3) 0.3515(5) 0.026(2) Uani 1 1 d . . . . .
O010 O 0.6507(3) 0.6182(4) 0.4431(5) 0.030(3) Uani 1 1 d . . . . .
O011 O 0.5981(3) 0.6087(4) 0.3315(6) 0.034(3) Uani 1 1 d . . . . .
O012 O 0.4586(3) 0.7646(3) 0.1102(5) 0.021(2) Uani 1 1 d . . . . .
O013 O 0.7522(3) 0.6771(3) 0.2611(5) 0.027(2) Uani 1 1 d . . . . .
O014 O 0.6053(3) 0.6877(3) 0.3920(5) 0.029(3) Uani 1 1 d . . . . .
O015 O 0.5993(3) 0.8328(3) 0.2372(5) 0.028(2) Uani 1 1 d . . . . .
O016 O 0.5376(3) 0.7971(3) 0.3480(5) 0.027(2) Uani 1 1 d . . . . .
O017 O 0.6811(3) 0.6630(3) 0.3331(5) 0.026(2) Uani 1 1 d . . . . .
O018 O 0.5667(3) 0.7546(4) 0.4398(6) 0.034(3) Uani 1 1 d . . . . .
O019 O 0.4321(3) 0.6900(4) 0.3762(5) 0.032(3) Uani 1 1 d . . . . .
O01A O 0.6012(3) 0.8524(3) 0.1026(5) 0.026(2) Uani 1 1 d . . . . .
N01C N 0.7303(4) 0.6512(4) 0.0740(7) 0.032(3) Uani 1 1 d . . . . .
O01E O 0.5947(4) 0.8647(3) 0.3621(6) 0.033(3) Uani 1 1 d . . . . .
O01F O 0.4537(3) 0.7753(4) 0.3713(6) 0.034(3) Uani 1 1 d . . . . .
O01G O 0.4873(3) 0.5735(4) 0.3286(5) 0.030(3) Uani 1 1 d . . . . .
N01H N 0.6514(5) 0.8938(4) 0.2652(7) 0.039(4) Uani 1 1 d . U . . .
N01I N 0.4033(4) 0.7394(4) 0.2750(6) 0.026(3) Uani 1 1 d . U . . .
O01J O 0.6567(4) 0.6063(4) 0.0727(6) 0.036(3) Uani 1 1 d . . . . .
O01K O 0.7527(3) 0.7530(3) 0.3285(5) 0.026(2) Uani 1 1 d . . . . .
N01L N 0.5563(4) 0.5500(4) 0.3960(6) 0.020(3) Uani 1 1 d . . . . .
O01M O 0.4879(3) 0.5710(3) 0.1785(5) 0.029(2) Uani 1 1 d . . . . .
O01N O 0.6817(3) 0.8473(4) 0.3681(6) 0.036(3) Uani 1 1 d . . . . .
N01O N 0.7561(4) 0.6696(4) 0.1215(6) 0.031(3) Uani 1 1 d . U . . .
N01P N 0.5819(4) 0.5690(4) 0.4403(7) 0.029(3) Uani 1 1 d . . . . .
O01Q O 0.5846(4) 0.6325(4) -0.0007(6) 0.044(3) Uani 1 1 d . . . . .
O01R O 0.6669(3) 0.6798(5) 0.0006(6) 0.045(3) Uani 1 1 d . . . . .
N01T N 0.5404(4) 0.8389(4) 0.4594(6) 0.026(3) Uani 1 1 d . . . . .
N01U N 0.5117(4) 0.7954(5) 0.0116(6) 0.030(3) Uani 1 1 d . . . . .
N01V N 0.4038(4) 0.7331(4) 0.2077(6) 0.022(3) Uani 1 1 d . . . . .
O01W O 0.6300(3) 0.7939(4) 0.0104(5) 0.034(3) Uani 1 1 d . . . . .
O01X O 0.5779(4) 0.6423(4) 0.5039(6) 0.047(4) Uani 1 1 d . . . . .
N01Y N 0.5852(4) 0.5598(4) 0.0701(7) 0.028(3) Uani 1 1 d . . . . .
N01Z N 0.6163(5) 0.5388(4) -0.0266(7) 0.039(4) Uani 1 1 d . . . . .
H01A H 0.626528 0.563207 -0.032897 0.046 Uiso 1 1 calc R U . . .
H01B H 0.621140 0.519244 -0.054649 0.046 Uiso 1 1 calc R U . . .
O020 O 0.6212(4) 0.8163(5) 0.4734(6) 0.046(3) Uani 1 1 d . . . . .
O021 O 0.6873(4) 0.8354(4) 0.1156(6) 0.044(3) Uani 1 1 d . . . . .
O022 O 0.7579(3) 0.7462(4) 0.1771(6) 0.038(3) Uani 1 1 d . . . . .
N023 N 0.5594(4) 0.5452(4) 0.1173(6) 0.020(3) Uani 1 1 d . . . . .
N024 N 0.7490(4) 0.6820(5) 0.3996(8) 0.039(4) Uani 1 1 d . . . . .
N025 N 0.5481(4) 0.8176(4) 0.0110(6) 0.029(3) Uani 1 1 d . . . . .
O026 O 0.4357(4) 0.6805(4) 0.1209(6) 0.035(3) Uani 1 1 d . . . . .
C027 C 0.5732(6) 0.5038(6) 0.4678(10) 0.044(5) Uani 1 1 d . . . . .
H027 H 0.572494 0.479128 0.491652 0.053 Uiso 1 1 calc R U . . .
O028 O 0.4953(4) 0.7130(4) 0.0141(5) 0.038(3) Uani 1 1 d . . . . .
N029 N 0.6522(4) 0.8897(4) 0.2009(7) 0.032(3) Uani 1 1 d . U . . .
C02A C 0.5510(5) 0.5049(5) 0.0990(8) 0.026(3) Uani 1 1 d . U . . .
H02A H 0.534499 0.486194 0.122233 0.031 Uiso 1 1 calc R U . . .
C02B C 0.5550(5) 0.5127(5) 0.4093(9) 0.031(4) Uani 1 1 d . . . . .
H02B H 0.542841 0.492819 0.382156 0.037 Uiso 1 1 calc R U . . .
O02C O 0.4881(3) 0.7315(4) 0.4824(6) 0.044(3) Uani 1 1 d . . . . .
O02D O 0.6547(4) 0.6992(5) 0.5021(7) 0.058(4) Uani 1 1 d . . . . .
C02F C 0.5708(5) 0.4970(5) 0.0415(9) 0.032(4) Uani 1 1 d . . . . .
H02F H 0.569461 0.472671 0.016768 0.039 Uiso 1 1 calc R U . . .
C02G C 0.5930(5) 0.5406(5) 0.4833(8) 0.031(4) Uani 1 1 d . U . . .
N02H N 0.6148(5) 0.5498(5) 0.5365(8) 0.045(4) Uani 1 1 d . U . . .
H02C H 0.622149 0.575063 0.543916 0.054 Uiso 1 1 calc R U . . .
H02D H 0.621663 0.530433 0.563830 0.054 Uiso 1 1 calc R U . . .
C02I C 0.3665(5) 0.7385(5) 0.1919(10) 0.039(4) Uani 1 1 d . . . . .
H02I H 0.357208 0.736860 0.148478 0.046 Uiso 0.5 1 calc R U P A 1
N02J N 0.7231(5) 0.6653(5) 0.4446(8) 0.044(4) Uani 1 1 d . . . . .
C02K C 0.5928(5) 0.5311(4) 0.0275(7) 0.023(3) Uani 1 1 d . . . . .
N02L N 0.5779(5) 0.8751(5) -0.0407(7) 0.045(4) Uani 1 1 d . . . . .
H02E H 0.601127 0.870649 -0.020808 0.054 Uiso 1 1 calc R U . . .
H02G H 0.575488 0.895720 -0.067490 0.054 Uiso 1 1 calc R U . . .
N02M N 0.5040(4) 0.8157(5) 0.4621(8) 0.040(4) Uani 1 1 d . . . . .
C02T C 0.7859(5) 0.6770(5) 0.4241(10) 0.042(4) Uani 1 1 d . . . . .
H02T H 0.810372 0.686607 0.405051 0.050 Uiso 0.465(19) 1 calc R U P B 1
C02X C 0.5449(5) 0.8493(5) -0.0298(8) 0.029(4) Uani 1 1 d . . . . .
C02Y C 0.7532(5) 0.6288(5) 0.0377(8) 0.026(4) Uani 1 1 d . . . . .
C02Z C 0.3426(6) 0.7463(8) 0.2398(13) 0.067(7) Uani 1 1 d . . . . .
H02Z H 0.314143 0.751256 0.238023 0.080 Uiso 1 1 calc R U . . .
N031 N 0.4371(6) 0.8232(8) 0.5077(10) 0.075(7) Uani 1 1 d . . . . .
H03A H 0.430149 0.798485 0.495743 0.089 Uiso 1 1 calc R U . . .
H03B H 0.419597 0.838656 0.528462 0.089 Uiso 1 1 calc R U . . .
C032 C 0.7943(5) 0.6295(6) 0.0572(10) 0.043(5) Uani 1 1 d . . . . .
H032 H 0.816970 0.616263 0.038029 0.052 Uiso 1 1 calc R U . . .
C034 C 0.7931(5) 0.6549(5) 0.1126(9) 0.033(4) Uani 1 1 d . . . . .
H034 H 0.815741 0.660567 0.139529 0.040 Uiso 1 1 calc R U . . .
C035 C 0.5062(5) 0.8488(6) -0.0577(9) 0.043(5) Uani 1 1 d . . . . .
H035 H 0.494933 0.867152 -0.088262 0.051 Uiso 1 1 calc R U . . .
N036 N 0.7371(6) 0.6059(7) -0.0123(8) 0.062(6) Uani 1 1 d . . . . .
H03C H 0.710757 0.606405 -0.020010 0.075 Uiso 1 1 calc R U . . .
H03D H 0.753190 0.590875 -0.036481 0.075 Uiso 1 1 calc R U . . .
C039 C 0.6577(8) 0.9317(6) 0.2797(10) 0.055(6) Uani 1 1 d . . . . .
H039 H 0.657317 0.942391 0.322365 0.066 Uiso 1 1 calc R U . . .
N03C N 0.6682(6) 0.9307(5) 0.1081(8) 0.056(5) Uani 1 1 d . . . . .
H03E H 0.665020 0.909792 0.082145 0.067 Uiso 1 1 calc R U . . .
H03F H 0.674848 0.954647 0.092271 0.067 Uiso 1 1 calc R U . . .
C03D C 0.3653(6) 0.7460(7) 0.2906(14) 0.062(7) Uani 1 1 d . . . . .
H03G H 0.355780 0.750047 0.333493 0.074 Uiso 0.5 1 calc R U P C 2
C03E C 0.4873(5) 0.8132(7) -0.0283(11) 0.050(5) Uani 1 1 d . . . . .
H03H H 0.460472 0.804188 -0.037409 0.060 Uiso 1 1 calc R U . . .
C03F C 0.7447(8) 0.6502(8) 0.4917(12) 0.070(8) Uani 1 1 d . . . . .
H03I H 0.733352 0.636838 0.528255 0.085 Uiso 0.535(19) 1 calc R U P B 2
C03G C 0.6650(7) 0.9541(7) 0.2250(10) 0.055(6) Uani 1 1 d . . . . .
H03J H 0.670457 0.982396 0.221565 0.066 Uiso 1 1 calc R U . . .
C03J C 0.6624(6) 0.9259(5) 0.1763(11) 0.047(5) Uani 1 1 d . U . . .
C03L C 0.4913(7) 0.8756(7) 0.5076(11) 0.058(6) Uani 1 1 d . U . . .
H03L H 0.476717 0.897134 0.527548 0.070 Uiso 1 1 calc R U . . .
C03M C 0.5329(7) 0.8755(6) 0.4861(12) 0.064(8) Uani 1 1 d . . . . .
H03M H 0.551738 0.897255 0.490153 0.077 Uiso 1 1 calc R U . . .
C03V C 0.7833(6) 0.6554(6) 0.4828(10) 0.043(5) Uani 1 1 d . U . . .
H03V H 0.804989 0.646631 0.509783 0.051 Uiso 1 1 calc R U . . .
C03Z C 0.4778(5) 0.8386(6) 0.4930(10) 0.043(5) Uani 1 1 d . U . . .
N1 N 0.8180(12) 0.6881(11) 0.3895(18) 0.068(11) Uani 0.535(19) 1 d . U P B 2
H1A H 0.814607 0.698528 0.350728 0.081 Uiso 0.535(19) 1 calc R U P B 2
H1B H 0.842614 0.684926 0.405299 0.081 Uiso 0.535(19) 1 calc R U P B 2
N17 N 0.7316(15) 0.6251(14) 0.531(2) 0.072(13) Uani 0.465(19) 1 d . U P B 1
H17A H 0.748674 0.610236 0.553360 0.086 Uiso 0.465(19) 1 calc R U P B 1
H17B H 0.705232 0.622116 0.535889 0.086 Uiso 0.465(19) 1 calc R U P B 1
Na3 Na 0.5566(3) 0.7724(4) 0.2433(6) 0.090(3) Uani 1 1 d . . . . .
Na1 Na 0.6283(4) 0.6546(5) 0.2532(8) 0.048(4) Uani 0.535(19) 1 d . U P B 2
O2 O 0.5786(6) 0.7078(5) 0.2587(11) 0.091(6) Uani 1 1 d . . . . .
N11 N 0.3524(11) 0.7510(13) 0.3515(16) 0.057(9) Uani 0.5 1 d . U P D 1
H11A H 0.326413 0.754958 0.359352 0.068 Uiso 0.5 1 calc R U P D 1
H11B H 0.369957 0.750423 0.383581 0.068 Uiso 0.5 1 calc R U P D 1
N13 N 0.3520(10) 0.7265(10) 0.1307(13) 0.045(9) Uani 0.5 1 d . . P E 2
H13A H 0.368695 0.715192 0.102738 0.054 Uiso 0.5 1 calc R U P E 2
H13B H 0.326357 0.730421 0.120487 0.054 Uiso 0.5 1 calc R U P E 2
Na21 Na 0.6114(7) 0.6803(8) 0.2465(12) 0.072(5) Uani 0.465(19) 1 d . U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 Mo06 2.5745(17) . ?
Mo01 O00I 2.153(10) . ?
Mo01 O00S 2.194(10) . ?
Mo01 O00T 1.959(10) . ?
Mo01 O012 1.939(10) . ?
Mo01 N01V 2.170(12) . ?
Mo01 O026 1.710(11) . ?
Mo02 Mo03 2.5766(15) . ?
Mo02 O00L 1.952(9) . ?
Mo02 O00M 1.940(10) . ?
Mo02 O00N 2.184(9) . ?
Mo02 O00P 2.099(10) . ?
Mo02 O01M 1.708(11) . ?
Mo02 N023 2.165(12) . ?
Mo03 O00L 1.939(10) . ?
Mo03 O00M 1.949(9) . ?
Mo03 O00Q 2.101(11) . ?
Mo03 O011 2.186(11) . ?
Mo03 O01G 1.683(11) . ?
Mo03 N01L 2.206(12) . ?
Mo04 Mo05 2.5697(15) . ?
Mo04 O00N 2.151(10) . ?
Mo04 O00P 2.109(10) . ?
Mo04 O00R 1.978(9) . ?
Mo04 O01J 1.951(11) . ?
Mo04 O01Q 1.724(14) . ?
Mo04 N01Y 2.153(13) . ?
Mo05 O00O 2.145(10) . ?
Mo05 O00R 1.991(10) . ?
Mo05 O00W 2.146(11) . ?
Mo05 N01C 2.154(12) . ?
Mo05 O01J 1.952(12) . ?
Mo05 O01R 1.690(14) . ?
Mo06 O00T 1.976(9) . ?
Mo06 O00V 2.165(10) . ?
Mo06 O00X 2.095(10) . ?
Mo06 O012 1.949(10) . ?
Mo06 N01U 2.170(14) . ?
Mo06 O028 1.675(12) . ?
Mo07 Mo0D 2.5738(17) . ?
Mo07 O00I 2.074(10) . ?
Mo07 O00S 2.161(10) . ?
Mo07 O00Z 1.964(10) . ?
Mo07 O019 1.697(12) . ?
Mo07 O01F 1.967(12) . ?
Mo07 N01I 2.195(13) . ?
Mo08 Mo0A 2.5749(16) . ?
Mo08 O00K 1.933(9) . ?
Mo08 O00U 2.122(11) . ?
Mo08 O013 1.914(10) . ?
Mo08 O017 2.160(11) . ?
Mo08 O01K 1.666(11) . ?
Mo08 N024 2.180(14) . ?
Mo09 Mo0C 2.5657(17) . ?
Mo09 O00V 2.202(10) . ?
Mo09 O00X 2.131(11) . ?
Mo09 O00Y 1.958(10) . ?
Mo09 O01A 1.923(10) . ?
Mo09 O01W 1.703(11) . ?
Mo09 N025 2.164(13) . ?
Mo0A O00K 1.966(9) . ?
Mo0A O00O 2.115(10) . ?
Mo0A O00W 2.179(10) . ?
Mo0A O013 1.954(11) . ?
Mo0A N01O 2.180(13) . ?
Mo0A O022 1.674(13) . ?
Mo0B Mo0E 2.5619(16) . ?
Mo0B O00Q 2.098(11) . ?
Mo0B O010 1.957(11) . ?
Mo0B O011 2.206(12) . ?
Mo0B O014 1.995(10) . ?
Mo0B N01P 2.157(13) . ?
Mo0B O01X 1.634(14) . ?
Mo0C O00H 2.126(11) . ?
Mo0C O00Y 1.946(11) . ?
Mo0C O015 2.184(11) . ?
Mo0C O01A 1.942(11) . ?
Mo0C O021 1.707(13) . ?
Mo0C N029 2.174(13) . ?
Mo0D O00Z 1.942(12) . ?
Mo0D O016 2.198(11) . ?
Mo0D O018 2.126(11) . ?
Mo0D O01F 1.976(11) . ?
Mo0D O02C 1.729(14) . ?
Mo0D N02M 2.198(15) . ?
Mo0E O00U 2.130(10) . ?
Mo0E O010 1.961(12) . ?
Mo0E O014 1.947(11) . ?
Mo0E O017 2.194(11) . ?
Mo0E O02D 1.663(15) . ?
Mo0E N02J 2.184(16) . ?
Mo0F Mo0G 2.5664(19) . ?
Mo0F O00H 2.099(11) . ?
Mo0F O00J 1.977(10) . ?
Mo0F O015 2.180(10) . ?
Mo0F O01E 1.929(12) . ?
Mo0F N01H 2.214(14) . ?
Mo0F O01N 1.729(12) . ?
Mo0G O00J 1.960(10) . ?
Mo0G O016 2.190(10) . ?
Mo0G O018 2.148(11) . ?
Mo0G O01E 1.979(11) . ?
Mo0G N01T 2.149(13) . ?
Mo0G O020 1.697(14) . ?
O00J Na3 3.017(15) . ?
O00K Na21 2.94(2) . ?
O00N Na1 2.458(19) . ?
O00N Na21 2.90(3) . ?
O00R Na21 2.81(3) . ?
O00S Na3 2.595(14) . ?
O00V Na3 2.407(16) . ?
O00W Na1 2.382(17) . ?
O00W Na21 2.85(3) . ?
O011 Na1 2.424(19) . ?
O011 Na21 2.97(3) . ?
O015 Na3 2.435(14) . ?
O016 Na3 2.398(16) . ?
O017 Na1 2.416(19) . ?
O017 Na21 2.97(3) . ?
N01C N01O 1.43(2) . ?
N01C C02Y 1.29(2) . ?
N01H N029 1.34(2) . ?
N01H C039 1.30(2) . ?
N01I N01V 1.407(18) . ?
N01I C03D 1.31(2) . ?
N01L N01P 1.392(19) . ?
N01L C02B 1.26(2) . ?
N01O C034 1.32(2) . ?
N01P C02G 1.34(2) . ?
N01T N02M 1.421(19) . ?
N01T C03M 1.34(2) . ?
N01U N025 1.40(2) . ?
N01U C03E 1.29(2) . ?
N01V C02I 1.28(2) . ?
N01Y N023 1.380(19) . ?
N01Y C02K 1.32(2) . ?
N01Z H01A 0.8800 . ?
N01Z H01B 0.8800 . ?
N01Z C02K 1.39(2) . ?
N023 C02A 1.408(19) . ?
N024 N02J 1.37(2) . ?
N024 C02T 1.33(2) . ?
N025 C02X 1.35(2) . ?
C027 H027 0.9500 . ?
C027 C02B 1.38(3) . ?
C027 C02G 1.41(3) . ?
N029 C03J 1.34(2) . ?
C02A H02A 0.9500 . ?
C02A C02F 1.38(2) . ?
C02B H02B 0.9500 . ?
C02F H02F 0.9500 . ?
C02F C02K 1.36(2) . ?
C02G N02H 1.35(2) . ?
N02H H02C 0.8800 . ?
N02H H02D 0.8800 . ?
C02I H02I 0.9500 . ?
C02I C02Z 1.29(3) . ?
C02I N13 1.41(4) . ?
N02J C03F 1.30(3) . ?
N02L H02E 0.8800 . ?
N02L H02G 0.8800 . ?
N02L C02X 1.39(2) . ?
N02M C03Z 1.31(2) . ?
C02T H02T 0.9500 . ?
C02T C03V 1.41(3) . ?
C02T N1 1.33(4) . ?
C02X C035 1.40(3) . ?
C02Y C032 1.41(2) . ?
C02Y N036 1.39(2) . ?
C02Z H02Z 0.9500 . ?
C02Z C03D 1.29(3) . ?
N031 H03A 0.8800 . ?
N031 H03B 0.8800 . ?
N031 C03Z 1.46(3) . ?
C032 H032 0.9500 . ?
C032 C034 1.42(3) . ?
C034 H034 0.9500 . ?
C035 H035 0.9500 . ?
C035 C03E 1.46(3) . ?
N036 H03C 0.8800 . ?
N036 H03D 0.8800 . ?
C039 H039 0.9500 . ?
C039 C03G 1.37(3) . ?
N03C H03E 0.8800 . ?
N03C H03F 0.8800 . ?
N03C C03J 1.43(3) . ?
C03D H03G 0.9500 . ?
C03D N11 1.34(4) . ?
C03E H03H 0.9500 . ?
C03F H03I 0.9500 . ?
C03F C03V 1.29(3) . ?
C03F N17 1.23(5) . ?
C03G H03J 0.9500 . ?
C03G C03J 1.37(3) . ?
C03L H03L 0.9500 . ?
C03L C03M 1.44(3) . ?
C03L C03Z 1.33(3) . ?
C03M H03M 0.9500 . ?
C03V H03V 0.9500 . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N17 H17A 0.8800 . ?
N17 H17B 0.8800 . ?
Na3 O2 2.27(2) . ?
Na1 O2 2.40(2) . ?
O2 Na21 1.43(3) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N13 H13A 0.8800 . ?
N13 H13B 0.8800 . ?

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
O00I Mo01 Mo06 137.1(3) . . ?
O00I Mo01 O00S 69.5(4) . . ?
O00I Mo01 N01V 81.7(4) . . ?
O00S Mo01 Mo06 100.2(3) . . ?
O00T Mo01 Mo06 49.4(3) . . ?
O00T Mo01 O00I 88.1(4) . . ?
O00T Mo01 O00S 89.6(4) . . ?
O00T Mo01 N01V 165.2(4) . . ?
O012 Mo01 Mo06 48.7(3) . . ?
O012 Mo01 O00I 157.3(4) . . ?
O012 Mo01 O00S 88.2(4) . . ?
O012 Mo01 O00T 95.9(4) . . ?
O012 Mo01 N01V 89.5(4) . . ?
N01V Mo01 Mo06 138.2(3) . . ?
N01V Mo01 O00S 76.8(4) . . ?
O026 Mo01 Mo06 99.4(4) . . ?
O026 Mo01 O00I 96.8(5) . . ?
O026 Mo01 O00S 160.3(5) . . ?
O026 Mo01 O00T 104.4(5) . . ?
O026 Mo01 O012 103.8(5) . . ?
O026 Mo01 N01V 87.6(5) . . ?
O00L Mo02 Mo03 48.3(3) . . ?
O00L Mo02 O00N 88.1(4) . . ?
O00L Mo02 O00P 89.0(4) . . ?
O00L Mo02 N023 163.3(4) . . ?
O00M Mo02 Mo03 48.6(3) . . ?
O00M Mo02 O00L 94.4(4) . . ?
O00M Mo02 O00N 86.0(4) . . ?
O00M Mo02 O00P 156.1(4) . . ?
O00M Mo02 N023 88.7(4) . . ?
O00N Mo02 Mo03 98.2(3) . . ?
O00P Mo02 Mo03 136.9(3) . . ?
O00P Mo02 O00N 70.5(4) . . ?
O00P Mo02 N023 81.7(4) . . ?
O01M Mo02 Mo03 98.4(4) . . ?
O01M Mo02 O00L 103.2(4) . . ?
O01M Mo02 O00M 105.0(5) . . ?
O01M Mo02 O00N 163.4(5) . . ?
O01M Mo02 O00P 97.2(4) . . ?
O01M Mo02 N023 91.8(5) . . ?
N023 Mo02 Mo03 137.3(3) . . ?
N023 Mo02 O00N 75.8(4) . . ?
O00L Mo03 Mo02 48.7(3) . . ?
O00L Mo03 O00M 94.6(4) . . ?
O00L Mo03 O00Q 87.8(4) . . ?
O00L Mo03 O011 87.5(4) . . ?
O00L Mo03 N01L 163.6(4) . . ?
O00M Mo03 Mo02 48.4(3) . . ?
O00M Mo03 O00Q 157.0(4) . . ?
O00M Mo03 O011 86.5(4) . . ?
O00M Mo03 N01L 88.2(4) . . ?
O00Q Mo03 Mo02 136.2(3) . . ?
O00Q Mo03 O011 70.7(4) . . ?
O00Q Mo03 N01L 83.5(4) . . ?
O011 Mo03 Mo02 98.1(3) . . ?
O011 Mo03 N01L 76.5(5) . . ?
O01G Mo03 Mo02 99.5(4) . . ?
O01G Mo03 O00L 105.0(5) . . ?
O01G Mo03 O00M 104.7(5) . . ?
O01G Mo03 O00Q 96.8(5) . . ?
O01G Mo03 O011 162.3(5) . . ?
O01G Mo03 N01L 89.9(5) . . ?
N01L Mo03 Mo02 136.5(3) . . ?
O00N Mo04 Mo05 98.1(2) . . ?
O00N Mo04 N01Y 77.8(5) . . ?
O00P Mo04 Mo05 138.3(3) . . ?
O00P Mo04 O00N 70.9(4) . . ?
O00P Mo04 N01Y 83.5(4) . . ?
O00R Mo04 Mo05 49.9(3) . . ?
O00R Mo04 O00N 86.1(4) . . ?
O00R Mo04 O00P 88.7(4) . . ?
O00R Mo04 N01Y 163.7(5) . . ?
O01J Mo04 Mo05 48.8(4) . . ?
O01J Mo04 O00N 87.8(4) . . ?
O01J Mo04 O00P 157.9(5) . . ?
O01J Mo04 O00R 96.2(4) . . ?
O01J Mo04 N01Y 86.1(5) . . ?
O01Q Mo04 Mo05 99.5(4) . . ?
O01Q Mo04 O00N 162.0(5) . . ?
O01Q Mo04 O00P 93.4(5) . . ?
O01Q Mo04 O00R 102.8(5) . . ?
O01Q Mo04 O01J 106.4(6) . . ?
O01Q Mo04 N01Y 92.0(5) . . ?
N01Y Mo04 Mo05 134.9(3) . . ?
O00O Mo05 Mo04 137.0(3) . . ?
O00O Mo05 O00W 71.3(4) . . ?
O00O Mo05 N01C 84.3(5) . . ?
O00R Mo05 Mo04 49.4(3) . . ?
O00R Mo05 O00O 87.6(4) . . ?
O00R Mo05 O00W 86.5(4) . . ?
O00R Mo05 N01C 162.9(5) . . ?
O00W Mo05 Mo04 99.9(3) . . ?
O00W Mo05 N01C 76.7(5) . . ?
N01C Mo05 Mo04 136.0(4) . . ?
O01J Mo05 Mo04 48.8(3) . . ?
O01J Mo05 O00O 160.7(4) . . ?
O01J Mo05 O00R 95.8(4) . . ?
O01J Mo05 O00W 89.9(4) . . ?
O01J Mo05 N01C 87.2(5) . . ?
O01R Mo05 Mo04 99.0(4) . . ?
O01R Mo05 O00O 94.1(6) . . ?
O01R Mo05 O00R 105.3(5) . . ?
O01R Mo05 O00W 161.1(5) . . ?
O01R Mo05 N01C 90.3(6) . . ?
O01R Mo05 O01J 103.2(6) . . ?
O00T Mo06 Mo01 48.8(3) . . ?
O00T Mo06 O00V 87.0(4) . . ?
O00T Mo06 O00X 87.5(4) . . ?
O00T Mo06 N01U 163.4(4) . . ?
O00V Mo06 Mo01 98.3(3) . . ?
O00V Mo06 N01U 76.8(4) . . ?
O00X Mo06 Mo01 136.1(3) . . ?
O00X Mo06 O00V 71.5(4) . . ?
O00X Mo06 N01U 84.0(4) . . ?
O012 Mo06 Mo01 48.4(3) . . ?
O012 Mo06 O00T 95.1(4) . . ?
O012 Mo06 O00V 88.4(4) . . ?
O012 Mo06 O00X 159.7(4) . . ?
O012 Mo06 N01U 88.2(5) . . ?
N01U Mo06 Mo01 136.6(4) . . ?
O028 Mo06 Mo01 99.8(4) . . ?
O028 Mo06 O00T 103.8(5) . . ?
O028 Mo06 O00V 161.8(5) . . ?
O028 Mo06 O00X 94.0(5) . . ?
O028 Mo06 O012 104.9(5) . . ?
O028 Mo06 N01U 91.0(6) . . ?
O00I Mo07 Mo0D 136.1(3) . . ?
O00I Mo07 O00S 71.6(3) . . ?
O00I Mo07 N01I 84.0(4) . . ?
O00S Mo07 Mo0D 98.0(3) . . ?
O00S Mo07 N01I 74.4(4) . . ?
O00Z Mo07 Mo0D 48.4(3) . . ?
O00Z Mo07 O00I 88.0(4) . . ?
O00Z Mo07 O00S 88.2(4) . . ?
O00Z Mo07 O01F 95.5(5) . . ?
O00Z Mo07 N01I 162.5(5) . . ?
O019 Mo07 Mo0D 99.7(4) . . ?
O019 Mo07 O00I 96.4(5) . . ?
O019 Mo07 O00S 162.3(5) . . ?
O019 Mo07 O00Z 104.7(5) . . ?
O019 Mo07 O01F 104.2(5) . . ?
O019 Mo07 N01I 91.7(5) . . ?
O01F Mo07 Mo0D 49.4(3) . . ?
O01F Mo07 O00I 157.4(4) . . ?
O01F Mo07 O00S 86.2(4) . . ?
O01F Mo07 N01I 86.2(5) . . ?
N01I Mo07 Mo0D 135.6(3) . . ?
O00K Mo08 Mo0A 49.2(3) . . ?
O00K Mo08 O00U 87.0(4) . . ?
O00K Mo08 O017 87.0(4) . . ?
O00K Mo08 N024 162.8(5) . . ?
O00U Mo08 Mo0A 136.0(3) . . ?
O00U Mo08 O017 71.6(4) . . ?
O00U Mo08 N024 82.6(5) . . ?
O013 Mo08 Mo0A 48.9(3) . . ?
O013 Mo08 O00K 95.8(4) . . ?
O013 Mo08 O00U 158.2(4) . . ?
O013 Mo08 O017 87.0(4) . . ?
O013 Mo08 N024 88.9(5) . . ?
O017 Mo08 Mo0A 97.8(3) . . ?
O017 Mo08 N024 76.7(5) . . ?
O01K Mo08 Mo0A 100.2(4) . . ?
O01K Mo08 O00K 103.8(4) . . ?
O01K Mo08 O00U 94.4(4) . . ?
O01K Mo08 O013 105.8(5) . . ?
O01K Mo08 O017 162.0(5) . . ?
O01K Mo08 N024 90.8(5) . . ?
N024 Mo08 Mo0A 137.8(4) . . ?
O00V Mo09 Mo0C 99.7(3) . . ?
O00X Mo09 Mo0C 137.7(3) . . ?
O00X Mo09 O00V 70.2(4) . . ?
O00X Mo09 N025 83.3(5) . . ?
O00Y Mo09 Mo0C 48.7(3) . . ?
O00Y Mo09 O00V 86.4(4) . . ?
O00Y Mo09 O00X 89.1(4) . . ?
O00Y Mo09 N025 162.6(5) . . ?
O01A Mo09 Mo0C 48.7(3) . . ?
O01A Mo09 O00V 90.9(4) . . ?
O01A Mo09 O00X 160.3(4) . . ?
O01A Mo09 O00Y 95.3(5) . . ?
O01A Mo09 N025 87.0(5) . . ?
O01W Mo09 Mo0C 99.7(4) . . ?
O01W Mo09 O00V 160.3(5) . . ?
O01W Mo09 O00X 93.1(5) . . ?
O01W Mo09 O00Y 104.0(5) . . ?
O01W Mo09 O01A 104.4(6) . . ?
O01W Mo09 N025 92.0(5) . . ?
N025 Mo09 Mo0C 135.7(4) . . ?
N025 Mo09 O00V 76.3(4) . . ?
O00K Mo0A Mo08 48.1(3) . . ?
O00K Mo0A O00O 87.9(4) . . ?
O00K Mo0A O00W 86.8(4) . . ?
O00K Mo0A N01O 163.0(4) . . ?
O00O Mo0A Mo08 135.9(3) . . ?
O00O Mo0A O00W 71.2(4) . . ?
O00O Mo0A N01O 84.3(5) . . ?
O00W Mo0A Mo08 99.0(3) . . ?
O00W Mo0A N01O 76.4(5) . . ?
O013 Mo0A Mo08 47.6(3) . . ?
O013 Mo0A O00K 93.5(4) . . ?
O013 Mo0A O00O 160.5(4) . . ?
O013 Mo0A O00W 89.5(4) . . ?
O013 Mo0A N01O 89.0(5) . . ?
N01O Mo0A Mo08 136.6(4) . . ?
O022 Mo0A Mo08 99.5(4) . . ?
O022 Mo0A O00K 104.7(5) . . ?
O022 Mo0A O00O 94.3(5) . . ?
O022 Mo0A O00W 161.4(5) . . ?
O022 Mo0A O013 104.1(5) . . ?
O022 Mo0A N01O 90.9(5) . . ?
O00Q Mo0B Mo0E 137.2(3) . . ?
O00Q Mo0B O011 70.4(4) . . ?
O00Q Mo0B N01P 84.3(5) . . ?
O010 Mo0B Mo0E 49.2(3) . . ?
O010 Mo0B O00Q 157.9(4) . . ?
O010 Mo0B O011 88.2(4) . . ?
O010 Mo0B O014 95.6(5) . . ?
O010 Mo0B N01P 85.0(5) . . ?
O011 Mo0B Mo0E 98.5(3) . . ?
O014 Mo0B Mo0E 48.7(3) . . ?
O014 Mo0B O00Q 88.8(4) . . ?
O014 Mo0B O011 86.8(4) . . ?
O014 Mo0B N01P 161.8(5) . . ?
N01P Mo0B Mo0E 134.2(4) . . ?
N01P Mo0B O011 75.0(5) . . ?
O01X Mo0B Mo0E 99.4(4) . . ?
O01X Mo0B O00Q 96.5(6) . . ?
O01X Mo0B O010 103.1(6) . . ?
O01X Mo0B O011 162.1(5) . . ?
O01X Mo0B O014 105.6(6) . . ?
O01X Mo0B N01P 91.9(6) . . ?
O00H Mo0C Mo09 136.1(3) . . ?
O00H Mo0C O015 71.5(4) . . ?
O00H Mo0C N029 82.2(5) . . ?
O00Y Mo0C Mo09 49.1(3) . . ?
O00Y Mo0C O00H 87.3(4) . . ?
O00Y Mo0C O015 87.3(4) . . ?
O00Y Mo0C N029 161.9(5) . . ?
O015 Mo0C Mo09 97.9(3) . . ?
O01A Mo0C Mo09 48.1(3) . . ?
O01A Mo0C O00H 158.9(4) . . ?
O01A Mo0C O00Y 95.1(4) . . ?
O01A Mo0C O015 87.6(4) . . ?
O01A Mo0C N029 89.7(5) . . ?
O021 Mo0C Mo09 101.3(5) . . ?
O021 Mo0C O00H 94.6(5) . . ?
O021 Mo0C O00Y 105.6(6) . . ?
O021 Mo0C O015 160.8(5) . . ?
O021 Mo0C O01A 104.9(6) . . ?
O021 Mo0C N029 90.0(6) . . ?
N029 Mo0C Mo09 137.8(4) . . ?
N029 Mo0C O015 75.4(5) . . ?
O00Z Mo0D Mo07 49.1(3) . . ?
O00Z Mo0D O016 86.6(4) . . ?
O00Z Mo0D O018 87.8(5) . . ?
O00Z Mo0D O01F 95.9(5) . . ?
O00Z Mo0D N02M 161.5(5) . . ?
O016 Mo0D Mo07 97.7(3) . . ?
O018 Mo0D Mo07 136.7(3) . . ?
O018 Mo0D O016 72.1(4) . . ?
O018 Mo0D N02M 84.8(5) . . ?
O01F Mo0D Mo07 49.1(4) . . ?
O01F Mo0D O016 87.5(5) . . ?
O01F Mo0D O018 159.0(5) . . ?
O01F Mo0D N02M 85.3(5) . . ?
O02C Mo0D Mo07 100.6(4) . . ?
O02C Mo0D O00Z 105.2(5) . . ?
O02C Mo0D O016 161.7(5) . . ?
O02C Mo0D O018 94.1(5) . . ?
O02C Mo0D O01F 104.8(5) . . ?
O02C Mo0D N02M 92.2(6) . . ?
N02M Mo0D Mo07 134.4(4) . . ?
N02M Mo0D O016 75.0(5) . . ?
O00U Mo0E Mo0B 137.2(3) . . ?
O00U Mo0E O017 70.7(4) . . ?
O00U Mo0E N02J 84.1(5) . . ?
O010 Mo0E Mo0B 49.1(3) . . ?
O010 Mo0E O00U 158.3(4) . . ?
O010 Mo0E O017 88.0(4) . . ?
O010 Mo0E N02J 86.4(5) . . ?
O014 Mo0E Mo0B 50.3(3) . . ?
O014 Mo0E O00U 87.2(4) . . ?
O014 Mo0E O010 97.0(4) . . ?
O014 Mo0E O017 88.3(4) . . ?
O014 Mo0E N02J 163.7(5) . . ?
O017 Mo0E Mo0B 99.8(3) . . ?
O02D Mo0E Mo0B 100.8(5) . . ?
O02D Mo0E O00U 91.9(6) . . ?
O02D Mo0E O010 107.8(6) . . ?
O02D Mo0E O014 102.6(6) . . ?
O02D Mo0E O017 159.2(5) . . ?
O02D Mo0E N02J 91.4(7) . . ?
N02J Mo0E Mo0B 135.5(4) . . ?
N02J Mo0E O017 75.8(5) . . ?
O00H Mo0F Mo0G 135.9(3) . . ?
O00H Mo0F O015 72.1(4) . . ?
O00H Mo0F N01H 82.5(5) . . ?
O00J Mo0F Mo0G 49.0(3) . . ?
O00J Mo0F O00H 87.0(4) . . ?
O00J Mo0F O015 87.4(4) . . ?
O00J Mo0F N01H 162.4(5) . . ?
O015 Mo0F Mo0G 98.7(3) . . ?
O015 Mo0F N01H 75.9(5) . . ?
O01E Mo0F Mo0G 49.8(3) . . ?
O01E Mo0F O00H 157.3(4) . . ?
O01E Mo0F O00J 95.8(4) . . ?
O01E Mo0F O015 85.4(4) . . ?
O01E Mo0F N01H 88.6(5) . . ?
N01H Mo0F Mo0G 138.4(4) . . ?
O01N Mo0F Mo0G 99.5(4) . . ?
O01N Mo0F O00H 95.2(5) . . ?
O01N Mo0F O00J 105.4(5) . . ?
O01N Mo0F O015 161.8(5) . . ?
O01N Mo0F O01E 105.7(5) . . ?
O01N Mo0F N01H 89.8(6) . . ?
O00J Mo0G Mo0F 49.6(3) . . ?
O00J Mo0G O016 85.8(4) . . ?
O00J Mo0G O018 87.3(4) . . ?
O00J Mo0G O01E 94.7(5) . . ?
O00J Mo0G N01T 162.3(4) . . ?
O016 Mo0G Mo0F 100.0(3) . . ?
O018 Mo0G Mo0F 136.9(3) . . ?
O018 Mo0G O016 71.8(4) . . ?
O018 Mo0G N01T 86.1(5) . . ?
O01E Mo0G Mo0F 48.1(4) . . ?
O01E Mo0G O016 89.0(4) . . ?
O01E Mo0G O018 160.5(5) . . ?
O01E Mo0G N01T 86.2(5) . . ?
N01T Mo0G Mo0F 134.3(3) . . ?
N01T Mo0G O016 76.5(4) . . ?
O020 Mo0G Mo0F 99.1(4) . . ?
O020 Mo0G O00J 105.1(5) . . ?
O020 Mo0G O016 160.8(5) . . ?
O020 Mo0G O018 92.6(6) . . ?
O020 Mo0G O01E 105.5(6) . . ?
O020 Mo0G N01T 91.6(5) . . ?
Mo0F O00H Mo0C 105.8(4) . . ?
Mo07 O00I Mo01 106.9(4) . . ?
Mo0F O00J Na3 97.5(4) . . ?
Mo0G O00J Mo0F 81.4(4) . . ?
Mo0G O00J Na3 97.8(4) . . ?
Mo08 O00K Mo0A 82.6(3) . . ?
Mo08 O00K Na21 111.6(6) . . ?
Mo0A O00K Na21 108.3(6) . . ?
Mo03 O00L Mo02 82.9(3) . . ?
Mo02 O00M Mo03 83.0(3) . . ?
Mo02 O00N Na1 117.2(5) . . ?
Mo02 O00N Na21 107.0(6) . . ?
Mo04 O00N Mo02 101.8(4) . . ?
Mo04 O00N Na1 114.9(5) . . ?
Mo04 O00N Na21 103.0(6) . . ?
Mo0A O00O Mo05 104.6(5) . . ?
Mo02 O00P Mo04 106.2(4) . . ?
Mo0B O00Q Mo03 107.3(5) . . ?
Mo04 O00R Mo05 80.7(4) . . ?
Mo04 O00R Na21 111.5(7) . . ?
Mo05 O00R Na21 109.6(6) . . ?
Mo01 O00S Na3 112.1(5) . . ?
Mo07 O00S Mo01 102.5(4) . . ?
Mo07 O00S Na3 115.3(5) . . ?
Mo01 O00T Mo06 81.7(4) . . ?
Mo08 O00U Mo0E 105.3(5) . . ?
Mo06 O00V Mo09 101.3(4) . . ?
Mo06 O00V Na3 118.2(5) . . ?
Mo09 O00V Na3 112.8(5) . . ?
Mo05 O00W Mo0A 102.4(5) . . ?
Mo05 O00W Na1 115.7(6) . . ?
Mo05 O00W Na21 103.6(7) . . ?
Mo0A O00W Na1 115.6(6) . . ?
Mo0A O00W Na21 105.6(6) . . ?
Mo06 O00X Mo09 106.1(5) . . ?
Mo0C O00Y Mo09 82.2(4) . . ?
Mo0D O00Z Mo07 82.4(4) . . ?
Mo0B O010 Mo0E 81.7(5) . . ?
Mo03 O011 Mo0B 100.7(5) . . ?
Mo03 O011 Na1 118.1(6) . . ?
Mo03 O011 Na21 106.6(6) . . ?
Mo0B O011 Na1 114.9(6) . . ?
Mo0B O011 Na21 105.7(7) . . ?
Mo01 O012 Mo06 82.9(4) . . ?
Mo08 O013 Mo0A 83.5(4) . . ?
Mo0E O014 Mo0B 81.1(4) . . ?
Mo0C O015 Na3 112.6(5) . . ?
Mo0F O015 Mo0C 101.1(4) . . ?
Mo0F O015 Na3 111.5(5) . . ?
Mo0D O016 Na3 118.7(5) . . ?
Mo0G O016 Mo0D 100.6(4) . . ?
Mo0G O016 Na3 112.4(5) . . ?
Mo08 O017 Mo0E 101.8(4) . . ?
Mo08 O017 Na1 115.6(6) . . ?
Mo08 O017 Na21 104.2(6) . . ?
Mo0E O017 Na1 113.9(6) . . ?
Mo0E O017 Na21 104.5(6) . . ?
Mo0D O018 Mo0G 104.4(5) . . ?
Mo09 O01A Mo0C 83.2(4) . . ?
N01O N01C Mo05 117.3(10) . . ?
C02Y N01C Mo05 135.5(12) . . ?
C02Y N01C N01O 107.2(12) . . ?
Mo0F O01E Mo0G 82.1(4) . . ?
Mo07 O01F Mo0D 81.5(5) . . ?
N029 N01H Mo0F 115.7(10) . . ?
C039 N01H Mo0F 135.4(14) . . ?
C039 N01H N029 108.9(15) . . ?
N01V N01I Mo07 116.7(9) . . ?
C03D N01I Mo07 135.1(15) . . ?
C03D N01I N01V 106.2(16) . . ?
Mo04 O01J Mo05 82.4(4) . . ?
N01P N01L Mo03 115.1(9) . . ?
C02B N01L Mo03 136.0(12) . . ?
C02B N01L N01P 108.3(13) . . ?
N01C N01O Mo0A 115.8(10) . . ?
C034 N01O Mo0A 136.8(12) . . ?
C034 N01O N01C 107.0(13) . . ?
N01L N01P Mo0B 119.1(9) . . ?
C02G N01P Mo0B 134.0(12) . . ?
C02G N01P N01L 106.9(13) . . ?
N02M N01T Mo0G 116.2(9) . . ?
C03M N01T Mo0G 135.2(11) . . ?
C03M N01T N02M 108.2(14) . . ?
N025 N01U Mo06 116.6(9) . . ?
C03E N01U Mo06 136.5(13) . . ?
C03E N01U N025 106.9(14) . . ?
N01I N01V Mo01 117.1(9) . . ?
C02I N01V Mo01 140.0(13) . . ?
C02I N01V N01I 102.9(14) . . ?
N023 N01Y Mo04 115.1(9) . . ?
C02K N01Y Mo04 134.7(11) . . ?
C02K N01Y N023 110.0(12) . . ?
H01A N01Z H01B 120.0 . . ?
C02K N01Z H01A 120.0 . . ?
C02K N01Z H01B 120.0 . . ?
N01Y N023 Mo02 119.6(9) . . ?
N01Y N023 C02A 104.8(12) . . ?
C02A N023 Mo02 135.2(10) . . ?
N02J N024 Mo08 118.3(10) . . ?
C02T N024 Mo08 136.4(14) . . ?
C02T N024 N02J 104.9(15) . . ?
N01U N025 Mo09 117.7(10) . . ?
C02X N025 Mo09 132.4(12) . . ?
C02X N025 N01U 109.9(13) . . ?
C02B C027 H027 128.7 . . ?
C02B C027 C02G 102.6(15) . . ?
C02G C027 H027 128.7 . . ?
N01H N029 Mo0C 119.5(11) . . ?
C03J N029 Mo0C 133.2(13) . . ?
C03J N029 N01H 107.1(14) . . ?
N023 C02A H02A 125.7 . . ?
C02F C02A N023 108.5(14) . . ?
C02F C02A H02A 125.7 . . ?
N01L C02B C027 112.5(16) . . ?
N01L C02B H02B 123.7 . . ?
C027 C02B H02B 123.7 . . ?
C02A C02F H02F 126.9 . . ?
C02K C02F C02A 106.1(14) . . ?
C02K C02F H02F 126.9 . . ?
N01P C02G C027 108.6(15) . . ?
N01P C02G N02H 122.1(16) . . ?
N02H C02G C027 128.6(16) . . ?
C02G N02H H02C 120.0 . . ?
C02G N02H H02D 120.0 . . ?
H02C N02H H02D 120.0 . . ?
N01V C02I H02I 122.8 . . ?
N01V C02I C02Z 114.4(19) . . ?
N01V C02I N13 121(2) . . ?
C02Z C02I H02I 122.8 . . ?
C02Z C02I N13 123(2) . . ?
N024 N02J Mo0E 116.3(10) . . ?
C03F N02J Mo0E 134.2(17) . . ?
C03F N02J N024 108.9(17) . . ?
N01Y C02K N01Z 121.0(14) . . ?
N01Y C02K C02F 110.4(14) . . ?
C02F C02K N01Z 128.2(15) . . ?
H02E N02L H02G 120.0 . . ?
C02X N02L H02E 120.0 . . ?
C02X N02L H02G 120.0 . . ?
N01T N02M Mo0D 117.3(10) . . ?
C03Z N02M Mo0D 137.5(13) . . ?
C03Z N02M N01T 105.2(15) . . ?
N024 C02T H02T 125.2 . . ?
N024 C02T C03V 109.7(17) . . ?
C03V C02T H02T 125.2 . . ?
N1 C02T N024 119(2) . . ?
N1 C02T C03V 131(2) . . ?
N025 C02X N02L 120.6(15) . . ?
N025 C02X C035 108.7(15) . . ?
N02L C02X C035 130.5(15) . . ?
N01C C02Y C032 112.5(15) . . ?
N01C C02Y N036 121.4(15) . . ?
N036 C02Y C032 126.0(15) . . ?
C02I C02Z H02Z 127.1 . . ?
C03D C02Z C02I 105.8(18) . . ?
C03D C02Z H02Z 127.1 . . ?
H03A N031 H03B 120.0 . . ?
C03Z N031 H03A 120.0 . . ?
C03Z N031 H03B 120.0 . . ?
C02Y C032 H032 128.9 . . ?
C02Y C032 C034 102.3(14) . . ?
C034 C032 H032 128.9 . . ?
N01O C034 C032 110.7(15) . . ?
N01O C034 H034 124.6 . . ?
C032 C034 H034 124.6 . . ?
C02X C035 H035 128.5 . . ?
C02X C035 C03E 103.1(16) . . ?
C03E C035 H035 128.5 . . ?
C02Y N036 H03C 120.0 . . ?
C02Y N036 H03D 120.0 . . ?
H03C N036 H03D 120.0 . . ?
N01H C039 H039 124.7 . . ?
N01H C039 C03G 110.6(18) . . ?
C03G C039 H039 124.7 . . ?
H03E N03C H03F 120.0 . . ?
C03J N03C H03E 120.0 . . ?
C03J N03C H03F 120.0 . . ?
N01I C03D H03G 124.7 . . ?
N01I C03D N11 124(2) . . ?
C02Z C03D N01I 111(2) . . ?
C02Z C03D H03G 124.7 . . ?
C02Z C03D N11 126(2) . . ?
N01U C03E C035 111.4(17) . . ?
N01U C03E H03H 124.3 . . ?
C035 C03E H03H 124.3 . . ?
N02J C03F H03I 124.0 . . ?
C03V C03F N02J 112(2) . . ?
C03V C03F H03I 124.0 . . ?
N17 C03F N02J 124(3) . . ?
N17 C03F C03V 122(3) . . ?
C039 C03G H03J 128.3 . . ?
C03J C03G C039 103.4(17) . . ?
C03J C03G H03J 128.3 . . ?
N029 C03J N03C 120.4(17) . . ?
N029 C03J C03G 109.8(18) . . ?
C03G C03J N03C 129.8(17) . . ?
C03M C03L H03L 127.9 . . ?
C03Z C03L H03L 127.9 . . ?
C03Z C03L C03M 104.2(18) . . ?
N01T C03M C03L 107.6(18) . . ?
N01T C03M H03M 126.2 . . ?
C03L C03M H03M 126.2 . . ?
C02T C03V H03V 127.8 . . ?
C03F C03V C02T 104.4(17) . . ?
C03F C03V H03V 127.8 . . ?
N02M C03Z N031 120.2(18) . . ?
N02M C03Z C03L 114.7(18) . . ?
C03L C03Z N031 125.1(18) . . ?
C02T N1 H1A 120.0 . . ?
C02T N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C03F N17 H17A 120.0 . . ?
C03F N17 H17B 120.0 . . ?
H17A N17 H17B 120.0 . . ?
O00S Na3 O00J 135.4(6) . . ?
O00V Na3 O00J 141.7(5) . . ?
O00V Na3 O00S 81.8(5) . . ?
O00V Na3 O015 84.0(5) . . ?
O015 Na3 O00J 62.6(4) . . ?
O015 Na3 O00S 137.2(6) . . ?
O016 Na3 O00J 61.8(4) . . ?
O016 Na3 O00S 78.7(5) . . ?
O016 Na3 O00V 137.6(7) . . ?
O016 Na3 O015 85.5(5) . . ?
O2 Na3 O00J 76.7(7) . . ?
O2 Na3 O00S 96.6(7) . . ?
O2 Na3 O00V 113.6(8) . . ?
O2 Na3 O015 126.0(7) . . ?
O2 Na3 O016 105.8(8) . . ?
O00W Na1 O00N 84.1(6) . . ?
O00W Na1 O011 140.6(8) . . ?
O00W Na1 O017 83.9(6) . . ?
O00W Na1 O2 121.0(9) . . ?
O011 Na1 O00N 81.8(6) . . ?
O017 Na1 O00N 141.8(8) . . ?
O017 Na1 O011 84.7(7) . . ?
O2 Na1 O00N 105.3(8) . . ?
O2 Na1 O011 98.3(7) . . ?
O2 Na1 O017 112.0(9) . . ?
Na3 O2 Na1 153.5(10) . . ?
Na21 O2 Na3 143.8(15) . . ?
C03D N11 H11A 120.0 . . ?
C03D N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C02I N13 H13A 120.0 . . ?
C02I N13 H13B 120.0 . . ?
H13A N13 H13B 120.0 . . ?
O00K Na21 O011 123.6(9) . . ?
O00K Na21 O017 57.0(5) . . ?
O00N Na21 O00K 127.7(9) . . ?
O00N Na21 O011 66.0(6) . . ?
O00N Na21 O017 103.4(9) . . ?
O00R Na21 O00K 92.7(7) . . ?
O00R Na21 O00N 59.2(6) . . ?
O00R Na21 O00W 60.2(6) . . ?
O00R Na21 O011 125.2(9) . . ?
O00R Na21 O017 127.2(9) . . ?
O00W Na21 O00K 59.0(5) . . ?
O00W Na21 O00N 68.7(6) . . ?
O00W Na21 O011 102.1(9) . . ?
O00W Na21 O017 67.0(6) . . ?
O017 Na21 O011 66.6(6) . . ?
O2 Na21 O00K 104.6(14) . . ?
O2 Na21 O00N 122.3(15) . . ?
O2 Na21 O00R 100.7(16) . . ?
O2 Na21 O00W 151.3(16) . . ?
O2 Na21 O011 106.5(13) . . ?
O2 Na21 O017 126.7(17) . . ?

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
Mo01 N01V C02I C02Z 175.8(16) . . . . ?
Mo01 N01V C02I N13 11(3) . . . . ?
Mo02 N023 C02A C02F 171.3(11) . . . . ?
Mo03 N01L N01P Mo0B 5.0(13) . . . . ?
Mo03 N01L N01P C02G -176.9(10) . . . . ?
Mo03 N01L C02B C027 -180.0(12) . . . . ?
Mo04 N01Y N023 Mo02 0.1(13) . . . . ?
Mo04 N01Y N023 C02A 174.3(10) . . . . ?
Mo04 N01Y C02K N01Z 2(2) . . . . ?
Mo04 N01Y C02K C02F -170.7(12) . . . . ?
Mo05 N01C N01O Mo0A 0.8(14) . . . . ?
Mo05 N01C N01O C034 175.5(11) . . . . ?
Mo05 N01C C02Y C032 -177.8(13) . . . . ?
Mo05 N01C C02Y N036 0(3) . . . . ?
Mo06 N01U N025 Mo09 -0.2(14) . . . . ?
Mo06 N01U N025 C02X -179.1(10) . . . . ?
Mo06 N01U C03E C035 179.0(13) . . . . ?
Mo07 N01I N01V Mo01 -9.2(13) . . . . ?
Mo07 N01I N01V C02I 168.8(11) . . . . ?
Mo07 N01I C03D C02Z -165.3(16) . . . . ?
Mo07 N01I C03D N11 14(4) . . . . ?
Mo08 N024 N02J Mo0E -4.8(17) . . . . ?
Mo08 N024 N02J C03F -176.8(16) . . . . ?
Mo08 N024 C02T C03V 176.0(15) . . . . ?
Mo08 N024 C02T N1 -11(3) . . . . ?
Mo09 N025 C02X N02L 4(2) . . . . ?
Mo09 N025 C02X C035 -179.1(12) . . . . ?
Mo0A N01O C034 C032 177.6(14) . . . . ?
Mo0B N01P C02G C027 175.3(12) . . . . ?
Mo0B N01P C02G N02H 4(3) . . . . ?
Mo0C N029 C03J N03C 2(3) . . . . ?
Mo0C N029 C03J C03G -178.6(15) . . . . ?
Mo0D N02M C03Z N031 7(3) . . . . ?
Mo0D N02M C03Z C03L -172.0(17) . . . . ?
Mo0E N02J C03F C03V -169.3(17) . . . . ?
Mo0E N02J C03F N17 28(5) . . . . ?
Mo0F N01H N029 Mo0C -1.1(16) . . . . ?
Mo0F N01H N029 C03J -175.9(13) . . . . ?
Mo0F N01H C039 C03G 177.8(16) . . . . ?
Mo0G N01T N02M Mo0D -0.2(15) . . . . ?
Mo0G N01T N02M C03Z -177.5(13) . . . . ?
Mo0G N01T C03M C03L 173.7(15) . . . . ?
N01C N01O C034 C032 5(2) . . . . ?
N01C C02Y C032 C034 2(2) . . . . ?
N01H N029 C03J N03C 176.2(19) . . . . ?
N01H N029 C03J C03G -5(2) . . . . ?
N01H C039 C03G C03J 0(3) . . . . ?
N01I N01V C02I C02Z -2(2) . . . . ?
N01I N01V C02I N13 -166(2) . . . . ?
N01L N01P C02G C027 -2.4(18) . . . . ?
N01L N01P C02G N02H -173.5(15) . . . . ?
N01O N01C C02Y C032 1(2) . . . . ?
N01O N01C C02Y N036 178.3(16) . . . . ?
N01P N01L C02B C027 9.8(19) . . . . ?
N01T N02M C03Z N031 -176.8(18) . . . . ?
N01T N02M C03Z C03L 4(3) . . . . ?
N01U N025 C02X N02L -177.4(15) . . . . ?
N01U N025 C02X C035 -0.4(19) . . . . ?
N01V N01I C03D C02Z -3(3) . . . . ?
N01V N01I C03D N11 176(3) . . . . ?
N01V C02I C02Z C03D 0(3) . . . . ?
N01Y N023 C02A C02F -1.6(17) . . . . ?
N023 N01Y C02K N01Z 176.7(14) . . . . ?
N023 N01Y C02K C02F 3.6(18) . . . . ?
N023 C02A C02F C02K 3.6(18) . . . . ?
N024 N02J C03F C03V 1(3) . . . . ?
N024 N02J C03F N17 -162(4) . . . . ?
N024 C02T C03V C03F -3(3) . . . . ?
N025 N01U C03E C035 -1(2) . . . . ?
N025 C02X C035 C03E 0(2) . . . . ?
N029 N01H C039 C03G -3(3) . . . . ?
C02A C02F C02K N01Y -4.4(19) . . . . ?
C02A C02F C02K N01Z -176.9(17) . . . . ?
C02B N01L N01P Mo0B 177.5(11) . . . . ?
C02B N01L N01P C02G -4.4(17) . . . . ?
C02B C027 C02G N01P 8(2) . . . . ?
C02B C027 C02G N02H 177.9(18) . . . . ?
C02G C027 C02B N01L -11(2) . . . . ?
C02I C02Z C03D N01I 2(3) . . . . ?
C02I C02Z C03D N11 -177(3) . . . . ?
N02J N024 C02T C03V 3(2) . . . . ?
N02J N024 C02T N1 176(2) . . . . ?
N02J C03F C03V C02T 1(3) . . . . ?
C02K N01Y N023 Mo02 -175.4(10) . . . . ?
C02K N01Y N023 C02A -1.2(16) . . . . ?
N02L C02X C035 C03E 176.7(19) . . . . ?
N02M N01T C03M C03L 1(3) . . . . ?
C02T N024 N02J Mo0E 169.6(12) . . . . ?
C02T N024 N02J C03F -2(2) . . . . ?
C02X C035 C03E N01U 0(2) . . . . ?
C02Y N01C N01O Mo0A -178.2(11) . . . . ?
C02Y N01C N01O C034 -3.5(18) . . . . ?
C02Y C032 C034 N01O -4(2) . . . . ?
N036 C02Y C032 C034 -175.5(18) . . . . ?
C039 N01H N029 Mo0C 179.5(15) . . . . ?
C039 N01H N029 C03J 5(2) . . . . ?
C039 C03G C03J N029 3(3) . . . . ?
C039 C03G C03J N03C -178(2) . . . . ?
C03D N01I N01V Mo01 -175.5(13) . . . . ?
C03D N01I N01V C02I 2.6(19) . . . . ?
C03E N01U N025 Mo09 179.5(13) . . . . ?
C03E N01U N025 C02X 0.6(19) . . . . ?
C03M N01T N02M Mo0D 174.0(15) . . . . ?
C03M N01T N02M C03Z -3(2) . . . . ?
C03M C03L C03Z N02M -4(3) . . . . ?
C03M C03L C03Z N031 178(2) . . . . ?
C03Z C03L C03M N01T 1(3) . . . . ?
N1 C02T C03V C03F -175(3) . . . . ?
N17 C03F C03V C02T 164(3) . . . . ?
Na3 O2 Na21 O00K 34(3) . . . . ?
Na3 O2 Na21 O00N -122(2) . . . . ?
Na3 O2 Na21 O00R -62(3) . . . . ?
Na3 O2 Na21 O00W -17(6) . . . . ?
Na3 O2 Na21 O011 166(2) . . . . ?
Na3 O2 Na21 O017 93(3) . . . . ?
N13 C02I C02Z C03D 164(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.567 4507.5 1052.5 '104 H2O'
2 0.500 0.000 -0.436 4507.5 1056.4 '104 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.463
_oxdiff_exptl_absorpt_empirical_full_min 0.720
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.549(17)
2 0.451(17)

