# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_9
_database_code_depnum_ccdc_archive 'CCDC 1970140'
loop_
_audit_author_name
_audit_author_address
'yaqi zhang' 'Hebei Normal University'
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_audit_creation_date             2020-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Al0.5 H7 Mo6 O31 P4, 1.5(C12 H12 N2), H2 O, 2.25(O)'
_chemical_formula_sum            'C18 H18 Al0.50 Mo6 N3 O34.25 P4'
_chemical_formula_weight         1537.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.438(2)
_cell_length_b                   23.034(4)
_cell_length_c                   15.788(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.203(3)
_cell_angle_gamma                90
_cell_volume                     4142.3(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.640
_shelx_estimated_absorpt_T_min   0.579
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.465
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2958
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20630
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.568
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6435
_reflns_number_total             7293
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         1.684
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         7293
_refine_ls_number_restraints     1197
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.080
_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)+(0.0363P)²+22.7508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0878
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C17-C18
 1.4 with sigma of 0.02
 C18B-C17B
 1.4 with sigma of 0.02
 C8-C17
 1.5 with sigma of 0.02
 C18-C3
 1.5 with sigma of 0.02
 C17B-C8
 1.5 with sigma of 0.02
 C18B-C3
 1.5 with sigma of 0.02
 O9-H9
 0.85 with sigma of 0.01
 O4-H4
 0.85 with sigma of 0.01
 O11-H11
 0.85 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C18B \\sim C17B: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9
\\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17
\\sim O18 \\sim O19 \\sim O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25
\\sim O26 \\sim O27 \\sim O28 \\sim O29 \\sim O30 \\sim O31 \\sim O1A \\sim O2W
\\sim O3W \\sim O4W \\sim O31B \\sim O30B: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O4W) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O30(0.7) O31(0.5) H31(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5)
 O3W(0.75) C18B(0.5) H18B(0.5) C17B(0.5) H17B(0.5) O4W(0.5) O31B(0.5) H2(0.5)
 O30B(0.3)
5.a Riding coordinates:
 O4(H4), O9(H9), O11(H11)
5.b Free rotating group:
 O1A(H1AA,H1AB)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4A), C5(H5), C6(H6), C7(H7), C9(H9A), C10(H10),
 C11(H11A), C12(H12), C14(H14), C15(H15), C16(H16), N1(H1A), N2(H2B), N3(H3),
 C17(H17), C18(H18), C18B(H18B), C17B(H17B)
5.d Tetrahedral OH refined with riding coordinates:
 O19(H19), O22(H22), O28(H28), O31(H31), O31B(H2)
;
_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 0.28799(4) 0.39986(2) -0.13659(3) 0.01784(11) Uani 1 1 d . . . . .
Mo2 Mo 0.58781(4) 0.36054(2) -0.11322(3) 0.01782(11) Uani 1 1 d . . . . .
Mo3 Mo 0.70628(4) 0.36738(2) 0.03361(3) 0.02112(11) Uani 1 1 d . . . . .
Mo4 Mo 0.34714(4) 0.44550(2) 0.19304(3) 0.02082(11) Uani 1 1 d . . . . .
Mo5 Mo 0.56589(4) 0.41718(2) 0.21123(3) 0.02171(12) Uani 1 1 d . . . . .
Mo6 Mo 0.18533(4) 0.43672(2) -0.00929(3) 0.02225(12) Uani 1 1 d . . . . .
Al1 Al 0.500000 0.500000 0.000000 0.0253(5) Uani 1 2 d S T P . .
P1 P 0.41368(13) 0.34318(6) 0.04766(8) 0.0198(3) Uani 1 1 d . . . . .
P2 P 0.73988(13) 0.30390(7) 0.22200(10) 0.0300(3) Uani 1 1 d . . . . .
P3 P 0.38756(13) 0.28057(6) -0.22691(9) 0.0242(3) Uani 1 1 d . . . . .
P4 P 0.07937(14) 0.39164(7) 0.16731(10) 0.0296(3) Uani 1 1 d . . . . .
O1 O 0.6484(3) 0.30147(15) -0.0335(2) 0.0242(8) Uani 1 1 d . U . . .
O2 O 0.4807(3) 0.47110(15) 0.1353(2) 0.0202(7) Uani 1 1 d . U . . .
O3 O 0.3254(3) 0.46297(15) -0.0579(2) 0.0199(7) Uani 1 1 d . U . . .
O4 O 0.4564(3) 0.41135(15) -0.1781(2) 0.0203(7) Uani 1 1 d D U . . .
H4 H 0.469722 0.443762 -0.171583 0.031 Uiso 1 1 d DR . . . .
O5 O 0.6153(3) 0.42456(15) -0.0341(2) 0.0207(7) Uani 1 1 d . U . . .
O6 O 0.4219(3) 0.35213(14) -0.0473(2) 0.0196(7) Uani 1 1 d . U . . .
O7 O 0.2105(4) 0.43280(17) -0.2172(2) 0.0283(9) Uani 1 1 d . U . . .
O8 O 0.3220(3) 0.38342(16) 0.0794(2) 0.0236(7) Uani 1 1 d . U . . .
O9 O 0.2428(3) 0.48770(16) 0.0966(2) 0.0240(8) Uani 1 1 d D U . . .
H9 H 0.287841 0.515437 0.079260 0.036 Uiso 1 1 d DR . . . .
O10 O 0.6910(3) 0.37066(17) -0.1795(2) 0.0301(9) Uani 1 1 d . U . . .
O11 O 0.7044(3) 0.42666(16) 0.1342(2) 0.0260(8) Uani 1 1 d D U . . .
H11 H 0.691957 0.453969 0.114174 0.039 Uiso 1 1 d DR . . . .
O12 O 0.5326(3) 0.35499(15) 0.0964(2) 0.0239(8) Uani 1 1 d . U . . .
O13 O 0.5094(3) 0.29099(16) -0.1813(2) 0.0266(8) Uani 1 1 d . U . . .
O14 O 0.4273(4) 0.37930(16) 0.2469(2) 0.0289(8) Uani 1 1 d . U . . .
O15 O 0.3431(4) 0.49497(17) 0.2698(2) 0.0309(9) Uani 1 1 d . U . . .
O16 O 0.2955(4) 0.32004(16) -0.1962(2) 0.0303(9) Uani 1 1 d . U . . .
O17 O 0.1745(3) 0.36426(16) -0.0702(2) 0.0254(8) Uani 1 1 d . U . . .
O18 O 0.1930(4) 0.40603(19) 0.2192(2) 0.0356(9) Uani 1 1 d . U . . .
O19 O 0.3779(4) 0.27943(16) 0.0562(2) 0.0335(10) Uani 1 1 d . U . . .
H19 H 0.396772 0.268247 0.104802 0.050 Uiso 1 1 calc R . . . .
O20 O 0.6143(4) 0.46007(17) 0.2917(2) 0.0318(9) Uani 1 1 d . U . . .
O21 O 0.8404(4) 0.37808(18) 0.0051(3) 0.0342(9) Uani 1 1 d . U . . .
O22 O 0.3475(4) 0.21877(16) -0.2026(3) 0.0345(10) Uani 1 1 d . U . . .
H22 H 0.372004 0.211720 -0.153208 0.052 Uiso 1 1 calc R . . . .
O23 O 0.3936(4) 0.28493(18) -0.3216(2) 0.0390(11) Uani 1 1 d . U . . .
O24 O 0.0831(4) 0.47938(19) -0.0593(3) 0.0372(10) Uani 1 1 d . U . . .
O25 O 0.6562(4) 0.34472(18) 0.2564(2) 0.0389(10) Uani 1 1 d . U . . .
O26 O 0.7523(4) 0.30686(17) 0.1284(2) 0.0357(9) Uani 1 1 d . U . . .
O27 O 0.0825(4) 0.3980(2) 0.0741(3) 0.0407(10) Uani 1 1 d . U . . .
O28 O -0.0128(6) 0.4350(3) 0.1974(3) 0.0745(18) Uani 1 1 d . U . . .
H28 H -0.077096 0.428496 0.171849 0.112 Uiso 1 1 calc R . . . .
O29 O 0.0415(5) 0.3324(2) 0.1901(4) 0.0742(18) Uani 1 1 d . U . . .
O30 O 0.7135(7) 0.2431(3) 0.2542(5) 0.0467(16) Uani 0.7 1 d . U . A 1
O31 O 0.8575(9) 0.3260(4) 0.2702(6) 0.035(2) Uani 0.5 1 d . U . A 1
H31 H 0.910105 0.302642 0.263597 0.053 Uiso 0.5 1 calc R . . A 1
C1 C 0.9911(9) 0.3267(4) 0.6840(7) 0.077(2) Uani 1 1 d . U . . .
H1 H 1.017341 0.291334 0.664635 0.093 Uiso 1 1 calc R . . . .
C2 C 0.9541(9) 0.3685(4) 0.6269(7) 0.0772(17) Uani 1 1 d . U . . .
H2A H 0.952637 0.361360 0.568800 0.093 Uiso 1 1 calc R . . . .
C3 C 0.9192(8) 0.4209(4) 0.6556(6) 0.0697(16) Uani 1 1 d D U . . .
C4 C 0.9180(8) 0.4285(4) 0.7441(6) 0.0668(16) Uani 1 1 d . U . . .
H4A H 0.893527 0.463621 0.765629 0.080 Uiso 1 1 calc R . . . .
C5 C 0.9527(8) 0.3845(4) 0.7978(6) 0.0651(18) Uani 1 1 d . U . . .
H5 H 0.950245 0.388698 0.856167 0.078 Uiso 1 1 calc R . . . .
C6 C 0.7586(9) 0.6534(4) 0.5044(6) 0.0695(19) Uani 1 1 d . U . . .
H6 H 0.752742 0.691525 0.522933 0.083 Uiso 1 1 calc R . . . .
C7 C 0.8053(9) 0.6119(4) 0.5585(6) 0.0719(17) Uani 1 1 d . U . . .
H7 H 0.832675 0.622156 0.613727 0.086 Uiso 1 1 calc R . . . .
C8 C 0.8127(8) 0.5564(4) 0.5339(6) 0.0644(16) Uani 1 1 d D U . . .
C9 C 0.7752(8) 0.5433(4) 0.4478(6) 0.0672(16) Uani 1 1 d . U . . .
H9A H 0.783584 0.505881 0.426962 0.081 Uiso 1 1 calc R . . . .
C10 C 0.7281(8) 0.5850(4) 0.3968(6) 0.0647(17) Uani 1 1 d . U . . .
H10 H 0.699482 0.576122 0.341317 0.078 Uiso 1 1 calc R . . . .
C11 C 0.5523(8) 0.3298(3) 0.4550(5) 0.0580(17) Uani 1 1 d . U . . .
H11A H 0.535984 0.305690 0.408144 0.070 Uiso 1 1 calc R . . . .
C12 C 0.5211(7) 0.3860(3) 0.4506(5) 0.0550(16) Uani 1 1 d . U . . .
H12 H 0.482664 0.400698 0.400670 0.066 Uiso 1 1 calc R . . . .
C13 C 0.5456(7) 0.4219(3) 0.5191(5) 0.0486(15) Uani 1 1 d . U . . .
C14 C 0.6014(8) 0.3968(3) 0.5919(5) 0.0585(16) Uani 1 1 d . U . . .
H14 H 0.619145 0.419377 0.640215 0.070 Uiso 1 1 calc R . . . .
C15 C 0.6296(8) 0.3408(4) 0.5929(6) 0.0639(17) Uani 1 1 d . U . . .
H15 H 0.666800 0.324501 0.642040 0.077 Uiso 1 1 calc R . . . .
C16 C 0.5204(8) 0.4839(4) 0.5298(6) 0.0640(16) Uani 1 1 d . U . . .
H16 H 0.535610 0.500123 0.583570 0.077 Uiso 1 1 calc R . . . .
N1 N 0.9902(6) 0.3356(3) 0.7656(4) 0.0624(18) Uani 1 1 d . . . . .
H1A H 1.015134 0.308439 0.799969 0.075 Uiso 1 1 calc R . . . .
N2 N 0.7217(6) 0.6395(3) 0.4255(4) 0.0606(19) Uani 1 1 d . . . . .
H2B H 0.692865 0.666068 0.391541 0.073 Uiso 1 1 calc R . . . .
N3 N 0.6059(6) 0.3087(2) 0.5259(5) 0.0622(19) Uani 1 1 d . . . . .
H3 H 0.625715 0.272636 0.527861 0.075 Uiso 1 1 calc R . . . .
C17 C 0.8557(16) 0.5178(6) 0.6044(10) 0.0604(18) Uani 0.5 1 d D U . B 1
H17 H 0.867602 0.531439 0.659964 0.072 Uiso 0.5 1 calc R . . B 1
C18 C 0.8780(15) 0.4599(6) 0.5845(10) 0.0585(18) Uani 0.5 1 d D U . B 1
H18 H 0.867343 0.446438 0.528788 0.070 Uiso 0.5 1 calc R . . B 1
O1A O 1.0981(5) 0.2405(3) 0.8359(4) 0.0637(15) Uani 1 1 d . U . . .
H1AA H 1.169150 0.251056 0.845769 0.096 Uiso 1 1 d G . . . .
H1AB H 1.098214 0.217999 0.793097 0.096 Uiso 1 1 d G . . . .
O2W O 1.0595(7) 0.2280(3) 0.5235(4) 0.0866(19) Uani 1 1 d . U . . .
O3W O 0.8569(7) 0.2641(3) 0.4349(5) 0.0694(19) Uani 0.75 1 d . U . . .
C18B C 0.8910(17) 0.4857(7) 0.6417(11) 0.0727(19) Uani 0.5 1 d D U . B 2
H18B H 0.895906 0.512588 0.685784 0.087 Uiso 0.5 1 calc R . . B 2
C17B C 0.8601(17) 0.4996(8) 0.5637(12) 0.0720(19) Uani 0.5 1 d D U . B 2
H17B H 0.868438 0.471305 0.522651 0.086 Uiso 0.5 1 calc R . . B 2
O4W O 0.8706(12) 0.4097(6) 0.3891(8) 0.077(3) Uani 0.5 1 d . U . . .
O31B O 0.8550(10) 0.2914(6) 0.2680(7) 0.060(3) Uani 0.5 1 d . U . A 2
H2 H 0.855123 0.258211 0.286798 0.090 Uiso 0.5 1 calc R . . A 2
O30B O 0.6550(15) 0.2454(6) 0.2064(10) 0.038(3) Uani 0.3 1 d . U . 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
Mo1 Mo6 2.5627(7) . ?
Mo1 O3 1.935(3) . ?
Mo1 O4 2.107(4) . ?
Mo1 O6 2.269(3) . ?
Mo1 O7 1.666(4) . ?
Mo1 O16 2.071(4) . ?
Mo1 O17 1.924(4) . ?
Mo2 Mo3 2.5817(7) . ?
Mo2 O1 1.939(4) . ?
Mo2 O4 2.097(3) . ?
Mo2 O5 1.939(3) . ?
Mo2 O6 2.254(4) . ?
Mo2 O10 1.664(4) . ?
Mo2 O13 2.086(4) . ?
Mo3 O1 1.933(4) . ?
Mo3 O5 1.939(3) . ?
Mo3 O11 2.096(4) . ?
Mo3 O12 2.317(4) . ?
Mo3 O21 1.656(4) . ?
Mo3 O26 2.077(4) . ?
Mo4 Mo5 2.5764(8) . ?
Mo4 O2 1.940(4) . ?
Mo4 O8 2.292(3) . ?
Mo4 O9 2.087(4) . ?
Mo4 O14 1.936(4) . ?
Mo4 O15 1.668(4) . ?
Mo4 O18 2.059(4) . ?
Mo5 O2 1.928(3) . ?
Mo5 O11 2.095(4) . ?
Mo5 O12 2.314(3) . ?
Mo5 O14 1.937(4) . ?
Mo5 O20 1.665(4) . ?
Mo5 O25 2.056(4) . ?
Mo6 O3 1.935(4) . ?
Mo6 O8 2.348(4) . ?
Mo6 O9 2.099(3) . ?
Mo6 O17 1.925(4) . ?
Mo6 O24 1.670(4) . ?
Mo6 O27 2.048(4) . ?
Al1 O2 2.267(3) . ?
Al1 O2 2.267(3) 3_665 ?
Al1 O3 2.284(4) . ?
Al1 O3 2.284(4) 3_665 ?
Al1 O5 2.275(4) . ?
Al1 O5 2.275(4) 3_665 ?
P1 O6 1.525(3) . ?
P1 O8 1.518(4) . ?
P1 O12 1.526(4) . ?
P1 O19 1.533(4) . ?
P2 O25 1.479(5) . ?
P2 O26 1.500(4) . ?
P2 O30 1.530(6) . ?
P2 O31 1.569(10) . ?
P2 O31B 1.473(11) . ?
P2 O30B 1.665(15) . ?
P3 O13 1.528(4) . ?
P3 O16 1.504(4) . ?
P3 O22 1.554(4) . ?
P3 O23 1.507(4) . ?
P4 O18 1.509(4) . ?
P4 O27 1.482(4) . ?
P4 O28 1.558(5) . ?
P4 O29 1.486(5) . ?
O4 H4 0.7670 . ?
O9 H9 0.8796 . ?
O11 H11 0.7125 . ?
O19 H19 0.8200 . ?
O22 H22 0.8200 . ?
O28 H28 0.8200 . ?
O31 H31 0.8200 . ?
C1 H1 0.9300 . ?
C1 C2 1.360(13) . ?
C1 N1 1.305(11) . ?
C2 H2A 0.9300 . ?
C2 C3 1.361(13) . ?
C3 C4 1.410(13) . ?
C3 C18 1.481(14) . ?
C3 C18B 1.539(15) . ?
C4 H4A 0.9300 . ?
C4 C5 1.357(12) . ?
C5 H5 0.9300 . ?
C5 N1 1.324(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.359(12) . ?
C6 N2 1.318(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.341(12) . ?
C8 C9 1.421(12) . ?
C8 C17 1.473(14) . ?
C8 C17B 1.477(15) . ?
C9 H9A 0.9300 . ?
C9 C10 1.334(12) . ?
C10 H10 0.9300 . ?
C10 N2 1.339(11) . ?
C11 H11A 0.9300 . ?
C11 C12 1.345(11) . ?
C11 N3 1.319(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(11) . ?
C13 C14 1.389(11) . ?
C13 C16 1.469(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.330(11) . ?
C15 H15 0.9300 . ?
C15 N3 1.299(11) . ?
C16 C16 1.254(16) 3_666 ?
C16 H16 0.9300 . ?
N1 H1A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 H3 0.8600 . ?
C17 H17 0.9300 . ?
C17 C18 1.399(15) . ?
C18 H18 0.9300 . ?
O1A H1AA 0.8497 . ?
O1A H1AB 0.8506 . ?
C18B H18B 0.9300 . ?
C18B C17B 1.289(16) . ?
C17B H17B 0.9300 . ?
O31B H2 0.8200 . ?

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
O3 Mo1 Mo6 48.53(10) . . ?
O3 Mo1 O4 87.14(14) . . ?
O3 Mo1 O6 82.38(13) . . ?
O3 Mo1 O16 160.56(15) . . ?
O4 Mo1 Mo6 134.36(9) . . ?
O4 Mo1 O6 70.70(13) . . ?
O6 Mo1 Mo6 90.27(9) . . ?
O7 Mo1 Mo6 101.42(13) . . ?
O7 Mo1 O3 102.69(17) . . ?
O7 Mo1 O4 98.25(17) . . ?
O7 Mo1 O6 167.80(16) . . ?
O7 Mo1 O16 95.65(17) . . ?
O7 Mo1 O17 105.74(18) . . ?
O16 Mo1 Mo6 133.76(12) . . ?
O16 Mo1 O4 83.87(15) . . ?
O16 Mo1 O6 78.39(14) . . ?
O17 Mo1 Mo6 48.27(11) . . ?
O17 Mo1 O3 95.23(15) . . ?
O17 Mo1 O4 154.69(15) . . ?
O17 Mo1 O6 84.61(15) . . ?
O17 Mo1 O16 85.83(16) . . ?
O1 Mo2 Mo3 48.09(10) . . ?
O1 Mo2 O4 155.09(15) . . ?
O1 Mo2 O5 95.04(14) . . ?
O1 Mo2 O6 84.61(14) . . ?
O1 Mo2 O13 84.69(15) . . ?
O4 Mo2 Mo3 134.36(10) . . ?
O4 Mo2 O6 71.19(13) . . ?
O5 Mo2 Mo3 48.26(10) . . ?
O5 Mo2 O4 87.56(14) . . ?
O5 Mo2 O6 82.08(14) . . ?
O5 Mo2 O13 162.32(16) . . ?
O6 Mo2 Mo3 89.20(9) . . ?
O10 Mo2 Mo3 102.22(14) . . ?
O10 Mo2 O1 105.94(18) . . ?
O10 Mo2 O4 97.61(17) . . ?
O10 Mo2 O5 102.45(17) . . ?
O10 Mo2 O6 167.90(16) . . ?
O10 Mo2 O13 94.57(17) . . ?
O13 Mo2 Mo3 132.51(11) . . ?
O13 Mo2 O4 85.48(14) . . ?
O13 Mo2 O6 80.29(14) . . ?
O1 Mo3 Mo2 48.28(10) . . ?
O1 Mo3 O5 95.24(15) . . ?
O1 Mo3 O11 154.17(16) . . ?
O1 Mo3 O12 82.73(14) . . ?
O1 Mo3 O26 85.37(16) . . ?
O5 Mo3 Mo2 48.27(10) . . ?
O5 Mo3 O11 86.19(14) . . ?
O5 Mo3 O12 83.21(14) . . ?
O5 Mo3 O26 160.28(17) . . ?
O11 Mo3 Mo2 132.80(10) . . ?
O11 Mo3 O12 71.81(14) . . ?
O12 Mo3 Mo2 88.64(9) . . ?
O21 Mo3 Mo2 100.89(14) . . ?
O21 Mo3 O1 104.34(18) . . ?
O21 Mo3 O5 102.31(18) . . ?
O21 Mo3 O11 100.50(18) . . ?
O21 Mo3 O12 170.41(17) . . ?
O21 Mo3 O26 96.6(2) . . ?
O26 Mo3 Mo2 133.15(12) . . ?
O26 Mo3 O11 84.89(15) . . ?
O26 Mo3 O12 77.31(16) . . ?
O2 Mo4 Mo5 48.05(10) . . ?
O2 Mo4 O8 82.52(14) . . ?
O2 Mo4 O9 86.44(14) . . ?
O2 Mo4 O18 162.47(15) . . ?
O8 Mo4 Mo5 88.91(10) . . ?
O9 Mo4 Mo5 133.18(10) . . ?
O9 Mo4 O8 72.33(13) . . ?
O14 Mo4 Mo5 48.32(12) . . ?
O14 Mo4 O2 94.82(16) . . ?
O14 Mo4 O8 82.71(14) . . ?
O14 Mo4 O9 154.65(15) . . ?
O14 Mo4 O18 86.80(18) . . ?
O15 Mo4 Mo5 100.53(15) . . ?
O15 Mo4 O2 102.07(17) . . ?
O15 Mo4 O8 170.30(18) . . ?
O15 Mo4 O9 99.24(17) . . ?
O15 Mo4 O14 105.21(18) . . ?
O15 Mo4 O18 94.30(18) . . ?
O18 Mo4 Mo5 134.95(13) . . ?
O18 Mo4 O8 80.37(15) . . ?
O18 Mo4 O9 84.77(16) . . ?
O2 Mo5 Mo4 48.43(11) . . ?
O2 Mo5 O11 86.46(15) . . ?
O2 Mo5 O12 82.75(13) . . ?
O2 Mo5 O14 95.16(16) . . ?
O2 Mo5 O25 161.47(15) . . ?
O11 Mo5 Mo4 133.39(10) . . ?
O11 Mo5 O12 71.89(14) . . ?
O12 Mo5 Mo4 88.88(10) . . ?
O14 Mo5 Mo4 48.28(12) . . ?
O14 Mo5 O11 153.86(15) . . ?
O14 Mo5 O12 82.41(15) . . ?
O14 Mo5 O25 86.13(18) . . ?
O20 Mo5 Mo4 100.81(15) . . ?
O20 Mo5 O2 101.95(17) . . ?
O20 Mo5 O11 99.47(18) . . ?
O20 Mo5 O12 170.06(18) . . ?
O20 Mo5 O14 105.67(18) . . ?
O20 Mo5 O25 95.46(18) . . ?
O25 Mo5 Mo4 134.16(14) . . ?
O25 Mo5 O11 84.43(16) . . ?
O25 Mo5 O12 79.08(14) . . ?
O3 Mo6 Mo1 48.54(10) . . ?
O3 Mo6 O8 82.48(14) . . ?
O3 Mo6 O9 85.98(14) . . ?
O3 Mo6 O27 159.31(17) . . ?
O8 Mo6 Mo1 88.09(9) . . ?
O9 Mo6 Mo1 132.62(10) . . ?
O9 Mo6 O8 70.99(13) . . ?
O17 Mo6 Mo1 48.25(11) . . ?
O17 Mo6 O3 95.23(15) . . ?
O17 Mo6 O8 81.59(14) . . ?
O17 Mo6 O9 152.18(15) . . ?
O17 Mo6 O27 85.93(17) . . ?
O24 Mo6 Mo1 100.09(14) . . ?
O24 Mo6 O3 101.43(19) . . ?
O24 Mo6 O8 171.60(16) . . ?
O24 Mo6 O9 101.69(17) . . ?
O24 Mo6 O17 105.27(18) . . ?
O24 Mo6 O27 98.2(2) . . ?
O27 Mo6 Mo1 133.69(13) . . ?
O27 Mo6 O8 77.25(16) . . ?
O27 Mo6 O9 83.59(15) . . ?
O2 Al1 O2 180.0 3_665 . ?
O2 Al1 O3 83.65(12) 3_665 . ?
O2 Al1 O3 83.65(12) . 3_665 ?
O2 Al1 O3 96.35(12) . . ?
O2 Al1 O3 96.35(12) 3_665 3_665 ?
O2 Al1 O5 83.85(12) 3_665 . ?
O2 Al1 O5 83.85(12) . 3_665 ?
O2 Al1 O5 96.15(12) . . ?
O2 Al1 O5 96.15(12) 3_665 3_665 ?
O3 Al1 O3 180.0 . 3_665 ?
O5 Al1 O3 97.16(12) . . ?
O5 Al1 O3 82.84(12) 3_665 . ?
O5 Al1 O3 82.84(12) . 3_665 ?
O5 Al1 O3 97.16(12) 3_665 3_665 ?
O5 Al1 O5 180.0 . 3_665 ?
O6 P1 O12 109.9(2) . . ?
O6 P1 O19 104.8(2) . . ?
O8 P1 O6 110.3(2) . . ?
O8 P1 O12 109.6(2) . . ?
O8 P1 O19 111.0(2) . . ?
O12 P1 O19 111.0(2) . . ?
O25 P2 O26 117.1(2) . . ?
O25 P2 O30 107.9(3) . . ?
O25 P2 O31 99.9(4) . . ?
O25 P2 O30B 100.4(6) . . ?
O26 P2 O30 114.1(3) . . ?
O26 P2 O31 108.0(4) . . ?
O26 P2 O30B 89.9(5) . . ?
O30 P2 O31 108.8(5) . . ?
O31B P2 O25 121.5(5) . . ?
O31B P2 O26 109.5(5) . . ?
O31B P2 O30B 113.4(9) . . ?
O13 P3 O22 107.7(2) . . ?
O16 P3 O13 112.9(2) . . ?
O16 P3 O22 104.1(2) . . ?
O16 P3 O23 112.1(2) . . ?
O23 P3 O13 109.6(3) . . ?
O23 P3 O22 110.3(2) . . ?
O18 P4 O28 105.5(3) . . ?
O27 P4 O18 114.9(2) . . ?
O27 P4 O28 108.5(3) . . ?
O27 P4 O29 111.4(3) . . ?
O29 P4 O18 109.0(3) . . ?
O29 P4 O28 107.1(4) . . ?
Mo3 O1 Mo2 83.63(14) . . ?
Mo4 O2 Al1 132.87(17) . . ?
Mo5 O2 Mo4 83.52(13) . . ?
Mo5 O2 Al1 133.46(18) . . ?
Mo1 O3 Al1 132.20(18) . . ?
Mo6 O3 Mo1 82.93(14) . . ?
Mo6 O3 Al1 133.12(17) . . ?
Mo1 O4 H4 104.8 . . ?
Mo2 O4 Mo1 114.38(15) . . ?
Mo2 O4 H4 110.7 . . ?
Mo2 O5 Al1 132.02(18) . . ?
Mo3 O5 Mo2 83.47(14) . . ?
Mo3 O5 Al1 132.98(17) . . ?
Mo2 O6 Mo1 102.74(13) . . ?
P1 O6 Mo1 125.3(2) . . ?
P1 O6 Mo2 126.5(2) . . ?
Mo4 O8 Mo6 99.78(14) . . ?
P1 O8 Mo4 126.7(2) . . ?
P1 O8 Mo6 124.41(19) . . ?
Mo4 O9 Mo6 115.95(17) . . ?
Mo4 O9 H9 104.7 . . ?
Mo6 O9 H9 108.0 . . ?
Mo3 O11 H11 104.8 . . ?
Mo5 O11 Mo3 115.61(17) . . ?
Mo5 O11 H11 102.6 . . ?
Mo5 O12 Mo3 99.94(14) . . ?
P1 O12 Mo3 124.5(2) . . ?
P1 O12 Mo5 125.5(2) . . ?
P3 O13 Mo2 134.0(2) . . ?
Mo4 O14 Mo5 83.40(14) . . ?
P3 O16 Mo1 137.9(2) . . ?
Mo1 O17 Mo6 83.48(14) . . ?
P4 O18 Mo4 134.3(2) . . ?
P1 O19 H19 109.5 . . ?
P3 O22 H22 109.5 . . ?
P2 O25 Mo5 135.3(3) . . ?
P2 O26 Mo3 134.4(3) . . ?
P4 O27 Mo6 138.4(3) . . ?
P4 O28 H28 109.5 . . ?
P2 O31 H31 109.5 . . ?
C2 C1 H1 119.5 . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 120.9(10) . . ?
C1 C2 H2A 120.3 . . ?
C1 C2 C3 119.3(10) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 C4 118.1(8) . . ?
C2 C3 C18 111.6(10) . . ?
C2 C3 C18B 151.2(11) . . ?
C4 C3 C18 130.1(10) . . ?
C4 C3 C18B 89.9(10) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.8(9) . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 H5 120.6 . . ?
N1 C5 C4 118.9(9) . . ?
N1 C5 H5 120.6 . . ?
C7 C6 H6 120.1 . . ?
N2 C6 H6 120.1 . . ?
N2 C6 C7 119.8(9) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(9) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 117.3(8) . . ?
C7 C8 C17 112.4(10) . . ?
C7 C8 C17B 141.5(11) . . ?
C9 C8 C17 130.3(10) . . ?
C9 C8 C17B 100.8(10) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 C8 119.6(9) . . ?
C10 C9 H9A 120.2 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 N2 120.2(8) . . ?
N2 C10 H10 119.9 . . ?
C12 C11 H11A 120.0 . . ?
N3 C11 H11A 120.0 . . ?
N3 C11 C12 120.0(7) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 116.7(7) . . ?
C12 C13 C16 130.4(8) . . ?
C14 C13 C16 112.9(7) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(8) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.6 . . ?
N3 C15 C14 120.7(8) . . ?
N3 C15 H15 119.6 . . ?
C13 C16 H16 118.2 . . ?
C16 C16 C13 123.5(11) 3_666 . ?
C16 C16 H16 118.2 3_666 . ?
C1 N1 C5 123.0(8) . . ?
C1 N1 H1A 118.5 . . ?
C5 N1 H1A 118.5 . . ?
C6 N2 C10 121.7(7) . . ?
C6 N2 H2B 119.2 . . ?
C10 N2 H2B 119.2 . . ?
C11 N3 H3 119.1 . . ?
C15 N3 C11 121.8(7) . . ?
C15 N3 H3 119.1 . . ?
C8 C17 H17 121.3 . . ?
C18 C17 C8 117.4(13) . . ?
C18 C17 H17 121.3 . . ?
C3 C18 H18 121.3 . . ?
C17 C18 C3 117.4(13) . . ?
C17 C18 H18 121.3 . . ?
H1AA O1A H1AB 104.5 . . ?
C3 C18B H18B 122.8 . . ?
C17B C18B C3 114.3(15) . . ?
C17B C18B H18B 122.8 . . ?
C8 C17B H17B 117.1 . . ?
C18B C17B C8 125.8(17) . . ?
C18B C17B H17B 117.1 . . ?
P2 O31B H2 109.5 . . ?

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

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1970141'
loop_
_audit_author_name
_audit_author_address
'yaqi zhang' 'Hebei Normal University'
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_audit_creation_date             2020-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(Al12 H68 Mo72 O384 P48), 9(O), 2(C12 H11 N2), 9(C12 H12 N2)'
_chemical_formula_sum            'C132 H114 Al6 Mo36 N22 O201 P24'
_chemical_formula_weight         9583.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   48.173(5)
_cell_length_b                   13.8607(13)
_cell_length_c                   47.347(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.571(3)
_cell_angle_gamma                90
_cell_volume                     28024(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.964
_cell_measurement_theta_min      2.303
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0884 before and 0.0350 after correction.
The Ratio of minimum to maximum transmission is 0.8304.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             18472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            69187
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.984
_diffrn_reflns_theta_max         24.984
_diffrn_reflns_theta_min         0.970
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21199
_reflns_number_total             24556
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         2.339
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1921
_refine_ls_number_reflns         24556
_refine_ls_number_restraints     4052
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.106
_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)+(0.0378P)²+1211.1628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O12-H12
 0.85 with sigma of 0.01
 O21-H21
 0.85 with sigma of 0.01
 O25-H25
 0.85 with sigma of 0.01
 O33-H33
 0.85 with sigma of 0.01
 O41-H41
 0.85 with sigma of 0.01
 O44-H44
 0.85 with sigma of 0.01
 O54-H54
 0.85 with sigma of 0.01
 O58-H58
 0.85 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12
\\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim O18 \\sim O19 \\sim O20
\\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25 \\sim O26 \\sim O27 \\sim O28
\\sim O29 \\sim O30 \\sim O31 \\sim O32 \\sim O33 \\sim O34 \\sim O35 \\sim O36
\\sim O37 \\sim O38 \\sim O39 \\sim O40 \\sim O41 \\sim O42 \\sim O43 \\sim O44
\\sim O45 \\sim O46 \\sim O47 \\sim O48 \\sim O49 \\sim O50 \\sim O51 \\sim O52
\\sim O53 \\sim O54 \\sim O55 \\sim O56 \\sim O57 \\sim O58 \\sim O59 \\sim O60
\\sim O61 \\sim O62 \\sim O63 \\sim O64 \\sim O65 \\sim O66 \\sim O67 \\sim O68
\\sim O69 \\sim O70 \\sim O71 \\sim O72 \\sim O73 \\sim O74 \\sim O75 \\sim O76
\\sim O77 \\sim O78 \\sim O79 \\sim O81 \\sim O82 \\sim O83 \\sim O84 \\sim O85
\\sim O86 \\sim O87 \\sim O88 \\sim O89 \\sim O90 \\sim O91 \\sim O92 \\sim O93
\\sim O94 \\sim O95 \\sim O96 \\sim O80 \\sim O3 \\sim O2 \\sim O1 \\sim O1W
\\sim O2W \\sim O3W \\sim O4W \\sim O5W \\sim O6W \\sim O7W \\sim C32 \\sim C31
\\sim C35 \\sim C34 \\sim C36 \\sim C8 \\sim C33 \\sim C1 \\sim C30 \\sim C7
\\sim C6 \\sim C4 \\sim C27 \\sim C28 \\sim C5 \\sim C24 \\sim C2 \\sim C57
\\sim C11 \\sim C56 \\sim C20 \\sim C3 \\sim C55 \\sim C23 \\sim C12 \\sim C9
\\sim C25 \\sim C51 \\sim C53 \\sim C18 \\sim C29 \\sim C58 \\sim C10 \\sim C60
\\sim C21 \\sim C59 \\sim C19 \\sim C54 \\sim C26 \\sim C46 \\sim C47 \\sim C15
\\sim C22 \\sim C44 \\sim C65 \\sim C52 \\sim C64 \\sim C40 \\sim C48 \\sim C39
\\sim C43 \\sim C45 \\sim C38 \\sim C63 \\sim C13 \\sim C16 \\sim C14 \\sim C49
\\sim C50 \\sim C42 \\sim C41 \\sim C37 \\sim C62 \\sim C66 \\sim C61 \\sim
C17: within 3.8A with sigma of 0.04 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O4W(0.5) O5W(0.5) O6W(0.5) O7W(0.5) O8W(0.5)
5.a Riding coordinates:
 O12(H12), O21(H21), O25(H25), O33(H33), O41(H41), O44(H44), O54(H54), O58(H58)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N6(H6), N5(H5), C31(H31), C35(H35), N4(H4), N10(H10),
 C34(H34), C36(H36), C33(H33A), C30(H30), C7(H7A), C6(H6A), C4(H4A), C28(H28),
 C5(H5A), C24(H24), C2(H2A), C11(H11), C56(H56), C55(H55), C23(H23), N3(H3),
 C12(H12A), C9(H9A), C25(H25A), C53(H53), C18(H18), C29(H29), C58(H58A),
 C10(H10A), C60(H60), C21(H21A), N9(H9), C59(H59A), C19(H19), N8(H8), C54(H54A),
  C26(H26), N11(H11A), C46(H46), C47(H47), C22(H22), C52(H52A), C64(H64),
 C40(H40), C48(H48), N7(H7), C43(H43), C45(H45), C38(H38), C63(H63), C13(H13),
 C16(H16), C14(H14), C49(H49), C50(H50), C42(H42), C41(H41A), C37(H37),
 C62(H62), C66(H66), C61(H61), C17(H17)
5.c Tetrahedral OH refined with riding coordinates:
 O52(H52), O59(H59), O84(H84), O92(H92), O93(H93), O94(H94), O95(H95),
 O96(H96), O80(H80)
;
_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 0.23339(2) 0.73194(6) 0.41199(2) 0.01690(16) Uani 1 1 d . . . . .
Mo2 Mo 0.23675(2) 0.91132(6) 0.42897(2) 0.01783(16) Uani 1 1 d . . . . .
Mo3 Mo 0.32967(2) 0.61033(6) 0.52109(2) 0.02032(17) Uani 1 1 d . . . . .
Mo4 Mo 0.43091(2) 0.88947(6) 0.39965(2) 0.02074(17) Uani 1 1 d . . . . .
Mo5 Mo 0.49787(2) 0.81994(6) 0.35321(2) 0.02205(18) Uani 1 1 d . . . . .
Mo6 Mo 0.43417(2) 0.71569(6) 0.42207(2) 0.02031(17) Uani 1 1 d . . . . .
Mo7 Mo 0.37249(2) 0.94313(6) 0.32047(2) 0.02035(17) Uani 1 1 d . . . . .
Mo8 Mo 0.49837(2) 0.57911(6) 0.38139(2) 0.02294(18) Uani 1 1 d . . . . .
Mo9 Mo 0.39996(2) 0.69481(6) 0.24567(2) 0.01801(17) Uani 1 1 d . . . . .
Mo10 Mo 0.37720(2) 0.54036(6) 0.37406(2) 0.01923(17) Uani 1 1 d . . . . .
Mo11 Mo 0.28857(2) 0.56277(6) 0.46388(2) 0.01911(17) Uani 1 1 d . . . . .
Mo12 Mo 0.40199(2) 0.51908(6) 0.26544(2) 0.01911(17) Uani 1 1 d . . . . .
Mo13 Mo 0.45882(2) 0.45124(6) 0.34388(2) 0.02198(18) Uani 1 1 d . . . . .
Mo14 Mo 0.33588(2) 0.57616(6) 0.31578(2) 0.01894(17) Uani 1 1 d . . . . .
Mo15 Mo 0.45683(2) 0.86433(6) 0.29529(2) 0.02051(17) Uani 1 1 d . . . . .
Mo16 Mo 0.33333(2) 0.81239(6) 0.28443(2) 0.01920(17) Uani 1 1 d . . . . .
Mo17 Mo 0.29498(2) 0.98498(6) 0.50634(2) 0.01973(17) Uani 1 1 d . . . . .
Mo18 Mo 0.33376(2) 0.85732(6) 0.54546(2) 0.02052(17) Uani 1 1 d . . . . .
P1 P 0.47493(5) 0.62713(17) 0.30148(5) 0.0168(5) Uani 1 1 d . . . . .
Al2 Al 0.500000 0.6188(3) 0.250000 0.0170(8) Uani 1 2 d S T P . .
P3 P 0.30860(5) 0.79771(17) 0.46690(5) 0.0160(5) Uani 1 1 d . . . . .
P4 P 0.38553(5) 0.62040(18) 0.44312(6) 0.0208(5) Uani 1 1 d . . . . .
P5 P 0.27289(5) 0.71501(19) 0.28851(6) 0.0240(5) Uani 1 1 d . . . . .
P6 P 0.56003(6) 0.6770(2) 0.37909(6) 0.0302(6) Uani 1 1 d . . . . .
P7 P 0.28109(5) 0.61995(17) 0.39295(5) 0.0184(5) Uani 1 1 d . . . . .
P8 P 0.38357(6) 1.08390(19) 0.38204(6) 0.0274(6) Uani 1 1 d . . . . .
P9 P 0.39364(5) 0.7426(2) 0.54392(6) 0.0270(6) Uani 1 1 d . . . . .
P10 P 0.44983(6) 0.32948(18) 0.27935(6) 0.0259(5) Uani 1 1 d . . . . .
P11 P 0.44836(5) 0.79449(18) 0.22499(6) 0.0210(5) Uani 1 1 d . . . . .
P12 P 0.35810(5) 0.77643(16) 0.36451(5) 0.0162(5) Uani 1 1 d . . . . .
Al1 Al 0.41673(8) 0.6994(3) 0.33399(8) 0.0368(8) Uani 1 1 d . . . . .
P2 P 0.28679(6) 1.09166(19) 0.43978(6) 0.0274(6) Uani 1 1 d . . . . .
Al3 Al 0.33330(6) 0.7951(2) 0.41556(6) 0.0172(5) Uani 1 1 d . . . . .
O4 O 0.28395(13) 0.6216(5) 0.49914(14) 0.0206(13) Uani 1 1 d . U . . .
O5 O 0.45268(14) 0.5787(5) 0.35788(15) 0.0235(13) Uani 1 1 d . U . . .
O6 O 0.49874(13) 0.6065(5) 0.28960(14) 0.0196(13) Uani 1 1 d . U . . .
O7 O 0.39843(13) 0.6427(4) 0.28310(14) 0.0183(12) Uani 1 1 d . U . . .
O8 O 0.45205(13) 0.7072(4) 0.28165(14) 0.0180(12) Uani 1 1 d . U . . .
O9 O 0.45236(14) 0.8155(5) 0.33149(14) 0.0223(13) Uani 1 1 d . U . . .
O10 O 0.37914(13) 0.8155(5) 0.30770(15) 0.0209(13) Uani 1 1 d . U . . .
O11 O 0.45524(13) 0.5384(4) 0.30000(14) 0.0184(12) Uani 1 1 d . U . . .
O12 O 0.42562(14) 0.5768(5) 0.40115(15) 0.0248(14) Uani 1 1 d D U . . .
H12 H 0.432151 0.577657 0.393899 0.037 Uiso 1 1 d DR . . . .
O13 O 0.33351(15) 0.5819(5) 0.48291(15) 0.0261(14) Uani 1 1 d . U . . .
O14 O 0.34035(13) 0.7384(4) 0.32999(14) 0.0186(12) Uani 1 1 d . U . . .
O15 O 0.38163(14) 0.5843(5) 0.33707(14) 0.0220(13) Uani 1 1 d . U . . .
O16 O 0.28798(13) 0.8635(5) 0.52308(14) 0.0200(13) Uani 1 1 d . U . . .
O17 O 0.33218(14) 0.5610(5) 0.35472(15) 0.0231(13) Uani 1 1 d . U . . .
O18 O 0.23227(13) 0.7937(4) 0.44877(14) 0.0182(12) Uani 1 1 d . U . . .
O19 O 0.46914(15) 0.7088(5) 0.23160(15) 0.0254(14) Uani 1 1 d . U . . .
O20 O 0.24764(14) 0.8468(5) 0.39876(14) 0.0214(13) Uani 1 1 d . U . . .
O21 O 0.40856(14) 0.8293(5) 0.26785(15) 0.0271(14) Uani 1 1 d D U . . .
H21 H 0.399227 0.822357 0.271989 0.041 Uiso 1 1 d DR . . . .
O22 O 0.49546(14) 0.7284(5) 0.38819(15) 0.0254(14) Uani 1 1 d . U . . .
O23 O 0.28503(13) 0.7176(4) 0.44767(13) 0.0172(12) Uani 1 1 d . U . . .
O24 O 0.37643(14) 0.6470(5) 0.54017(16) 0.0305(15) Uani 1 1 d . U . . .
O25 O 0.41086(14) 0.4601(5) 0.31008(15) 0.0237(13) Uani 1 1 d D U . . .
H25 H 0.405150 0.490299 0.317901 0.035 Uiso 1 1 d DR . . . .
O26 O 0.43551(14) 0.7636(5) 0.38369(15) 0.0218(13) Uani 1 1 d . U . . .
O27 O 0.50193(14) 0.8426(5) 0.31471(15) 0.0254(14) Uani 1 1 d . U . . .
O28 O 0.45962(15) 0.8689(5) 0.25215(16) 0.0277(14) Uani 1 1 d . U . . .
O29 O 0.30228(14) 0.8987(5) 0.39937(15) 0.0235(13) Uani 1 1 d . U . . .
O30 O 0.38153(13) 0.6991(4) 0.38555(13) 0.0177(12) Uani 1 1 d . U . . .
O31 O 0.36171(14) 0.7072(5) 0.21992(15) 0.0258(14) Uani 1 1 d . U . . .
O32 O 0.29149(15) 0.5489(5) 0.42093(15) 0.0246(14) Uani 1 1 d . U . . .
O33 O 0.33714(13) 0.6616(4) 0.27955(14) 0.0205(13) Uani 1 1 d D U . . .
H33 H 0.351195 0.649983 0.280570 0.031 Uiso 1 1 d DR . . . .
O34 O 0.50347(15) 0.4680(5) 0.35922(16) 0.0277(14) Uani 1 1 d . U . . .
O35 O 0.28977(13) 0.8907(4) 0.46392(14) 0.0189(12) Uani 1 1 d . U . . .
O36 O 0.32595(13) 0.7666(5) 0.50219(13) 0.0181(12) Uani 1 1 d . U . . .
O37 O 0.41979(14) 0.8376(5) 0.43134(15) 0.0252(14) Uani 1 1 d . U . . .
O38 O 0.32523(15) 0.8472(5) 0.24741(15) 0.0302(15) Uani 1 1 d . U . . .
O39 O 0.36560(14) 0.8977(5) 0.42950(15) 0.0253(13) Uani 1 1 d . U . . .
O40 O 0.54456(15) 0.7766(5) 0.37304(17) 0.0331(16) Uani 1 1 d . U . . .
O41 O 0.42094(14) 0.9410(5) 0.35371(15) 0.0230(13) Uani 1 1 d D U . . .
H41 H 0.430071 0.913390 0.348819 0.034 Uiso 1 1 d DR . . . .
O42 O 0.32790(14) 0.9273(5) 0.30522(15) 0.0253(14) Uani 1 1 d . U . . .
O43 O 0.27581(15) 0.7622(5) 0.32046(16) 0.0290(14) Uani 1 1 d . U . . .
O44 O 0.24668(14) 0.9790(4) 0.47262(15) 0.0227(13) Uani 1 1 d D U . . .
H44 H 0.239523 0.954720 0.477527 0.034 Uiso 1 1 d DR . . . .
O45 O 0.24742(14) 0.6514(5) 0.38290(15) 0.0230(13) Uani 1 1 d . U . . .
O46 O 0.41377(14) 0.5742(4) 0.23467(14) 0.0209(13) Uani 1 1 d . U . . .
O47 O 0.19913(14) 0.9447(5) 0.40685(16) 0.0265(14) Uani 1 1 d . U . . .
O48 O 0.49273(14) 0.6608(5) 0.33657(14) 0.0205(13) Uani 1 1 d . U . . .
O49 O 0.46796(14) 0.5171(5) 0.23454(15) 0.0245(13) Uani 1 1 d . U . . .
O50 O 0.33590(16) 0.5067(5) 0.54149(17) 0.0330(16) Uani 1 1 d . U . . .
O51 O 0.33939(14) 0.9630(5) 0.52136(15) 0.0266(14) Uani 1 1 d . U . . .
O52 O 0.55732(15) 0.6366(6) 0.34651(17) 0.0355(16) Uani 1 1 d . U . . .
H52 H 0.558740 0.577580 0.347416 0.053 Uiso 1 1 calc R . . . .
O53 O 0.33291(14) 0.8113(5) 0.45526(14) 0.0209(13) Uani 1 1 d . U . . .
O54 O 0.24038(14) 0.5984(5) 0.43608(15) 0.0219(13) Uani 1 1 d D U . . .
H54 H 0.233208 0.605902 0.448276 0.033 Uiso 1 1 d DR . . . .
O55 O 0.34317(16) 0.9028(6) 0.58200(16) 0.0358(16) Uani 1 1 d . U . . .
O56 O 0.41137(16) 1.0202(5) 0.40325(16) 0.0302(15) Uani 1 1 d . U . . .
O57 O 0.28307(17) 0.4432(5) 0.46709(17) 0.0336(16) Uani 1 1 d . U . . .
O58 O 0.32860(14) 0.7087(5) 0.55472(14) 0.0251(14) Uani 1 1 d D U . . .
H58 H 0.314466 0.686258 0.556266 0.038 Uiso 1 1 d DR . . . .
O59 O 0.39091(15) 0.7771(6) 0.51092(16) 0.0338(15) Uani 1 1 d . U . . .
H59 H 0.388906 0.729987 0.499660 0.051 Uiso 1 1 calc R . . . .
O60 O 0.36990(16) 1.0571(5) 0.34680(16) 0.0279(14) Uani 1 1 d . U . . .
O61 O 0.37461(15) 0.5421(5) 0.41704(15) 0.0240(14) Uani 1 1 d . U . . .
O62 O 0.19500(14) 0.7215(5) 0.38640(15) 0.0253(13) Uani 1 1 d . U . . .
O63 O 0.54455(15) 0.6074(6) 0.39254(16) 0.0342(16) Uani 1 1 d . U . . .
O64 O 0.37726(14) 0.8664(4) 0.36478(14) 0.0209(13) Uani 1 1 d . U . . .
O65 O 0.47227(15) 0.7083(5) 0.44801(16) 0.0312(15) Uani 1 1 d . U . . .
O66 O 0.29190(16) 1.0666(5) 0.53093(16) 0.0314(15) Uani 1 1 d . U . . .
O67 O 0.37558(16) 1.0137(5) 0.29291(16) 0.0334(15) Uani 1 1 d . U . . .
O68 O 0.50554(16) 0.5395(6) 0.41757(16) 0.0349(16) Uani 1 1 d . U . . .
O69 O 0.28927(14) 0.6178(5) 0.29571(16) 0.0275(14) Uani 1 1 d . U . . .
O70 O 0.42080(15) 0.3900(5) 0.25953(16) 0.0275(14) Uani 1 1 d . U . . .
O71 O 0.38167(16) 0.4185(5) 0.37344(16) 0.0298(15) Uani 1 1 d . U . . .
O72 O 0.33388(13) 0.7994(4) 0.37573(14) 0.0195(13) Uani 1 1 d . U . . .
O73 O 0.36437(15) 0.4865(5) 0.24393(16) 0.0302(15) Uani 1 1 d . U . . .
O74 O 0.46807(15) 0.9272(5) 0.42049(17) 0.0336(15) Uani 1 1 d . U . . .
O75 O 0.32890(17) 0.4675(5) 0.29780(17) 0.0341(15) Uani 1 1 d . U . . .
O76 O 0.59493(16) 0.6829(6) 0.40081(18) 0.0402(18) Uani 1 1 d . U . . .
O77 O 0.25628(15) 1.0356(5) 0.42136(16) 0.0286(15) Uani 1 1 d . U . . .
O78 O 0.37948(14) 0.8199(5) 0.55641(16) 0.0303(15) Uani 1 1 d . U . . .
O79 O 0.45510(17) 0.3769(5) 0.36992(17) 0.0347(16) Uani 1 1 d . U . . .
O81 O 0.30219(14) 0.7043(5) 0.39864(15) 0.0236(14) Uani 1 1 d . U . . .
O82 O 0.41897(14) 0.6505(5) 0.45205(15) 0.0253(14) Uani 1 1 d . U . . .
O83 O 0.36427(15) 0.7064(5) 0.43470(15) 0.0248(14) Uani 1 1 d . U . . .
O84 O 0.35683(17) 1.0642(6) 0.39216(18) 0.0373(16) Uani 1 1 d . U . . .
H84 H 0.357375 1.007376 0.397247 0.056 Uiso 1 1 calc R . . . .
O85 O 0.41452(14) 0.7649(5) 0.21570(15) 0.0263(14) Uani 1 1 d . U . . .
O86 O 0.23797(15) 0.7033(5) 0.26788(16) 0.0307(15) Uani 1 1 d . U . . .
O87 O 0.46144(16) 0.3426(5) 0.31497(16) 0.0278(14) Uani 1 1 d . U . . .
O88 O 0.28705(14) 0.7835(5) 0.27343(15) 0.0270(14) Uani 1 1 d . U . . .
O89 O 0.50516(17) 0.9267(6) 0.37220(17) 0.0362(16) Uani 1 1 d . U . . .
O90 O 0.29727(15) 1.0878(5) 0.47562(16) 0.0279(15) Uani 1 1 d . U . . .
O91 O 0.45160(16) 0.9829(5) 0.29633(17) 0.0328(15) Uani 1 1 d . U . . .
O92 O 0.44735(16) 0.8494(5) 0.19544(16) 0.0297(15) Uani 1 1 d . U . . .
H92 H 0.444806 0.810398 0.181419 0.045 Uiso 1 1 calc R . . . .
O93 O 0.47534(17) 0.3505(5) 0.26935(18) 0.0364(16) Uani 1 1 d . U . . .
H93 H 0.480617 0.300054 0.264163 0.055 Uiso 1 1 calc R . . . .
O94 O 0.28008(16) 0.5610(5) 0.36369(16) 0.0302(14) Uani 1 1 d . U . . .
H94 H 0.282519 0.503402 0.368143 0.045 Uiso 1 1 calc R . . . .
O95 O 0.38609(16) 0.5703(5) 0.47340(15) 0.0299(15) Uani 1 1 d . U . . .
H95 H 0.404283 0.561231 0.486825 0.045 Uiso 1 1 calc R . . . .
O96 O 0.44079(19) 0.2209(5) 0.2706(2) 0.0426(18) Uani 1 1 d . U . . .
H96 H 0.449183 0.187871 0.286792 0.064 Uiso 1 1 calc R . . . .
O80 O 0.27932(19) 1.2016(6) 0.43015(19) 0.0460(19) Uani 1 1 d . U . . .
H80 H 0.268791 1.205919 0.410763 0.069 Uiso 1 1 calc R . . . .
O3 O 0.42827(15) 0.7313(6) 0.56532(17) 0.0373(17) Uani 1 1 d . U . . .
O2 O 0.31166(17) 1.0610(5) 0.43076(18) 0.0365(16) Uani 1 1 d . U . . .
O1 O 0.39136(19) 1.1907(5) 0.38643(19) 0.0427(18) Uani 1 1 d . U . . .
Al4 Al 0.250000 0.750000 0.500000 0.0346(10) Uani 1 2 d S T P . .
O1W O 0.500000 1.0164(8) 0.250000 0.045(3) Uani 1 2 d S TU P . .
N1 N 0.0554(2) 0.9101(8) 0.3592(2) 0.044(3) Uani 1 1 d . . . . .
H1 H 0.040086 0.925306 0.362833 0.053 Uiso 1 1 calc R . . . .
N2 N 0.2011(2) 0.7710(7) 0.2897(2) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.215638 0.755889 0.284819 0.046 Uiso 1 1 calc R . . . .
N6 N 0.6326(2) 0.6409(7) 0.3767(2) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.618210 0.651842 0.382292 0.047 Uiso 1 1 calc R . . . .
C32 C 0.6779(2) 0.6090(7) 0.3587(2) 0.028(2) Uani 1 1 d . U . . .
N5 N 0.7754(2) 0.4990(7) 0.3030(2) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.790491 0.482739 0.299064 0.052 Uiso 1 1 calc R . . . .
C31 C 0.7036(2) 0.5914(8) 0.3505(3) 0.032(2) Uani 1 1 d . U . . .
H31 H 0.723832 0.592672 0.367316 0.038 Uiso 1 1 calc R . . . .
C35 C 0.6854(2) 0.6436(8) 0.3892(3) 0.032(2) Uani 1 1 d . U . . .
H35 H 0.706163 0.657023 0.403524 0.039 Uiso 1 1 calc R . . . .
N4 N 0.6739(2) 1.0365(7) 0.3013(2) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.690300 1.027692 0.298830 0.050 Uiso 1 1 calc R . . . .
N10 N 0.5330(2) 1.2199(9) 0.4554(2) 0.051(3) Uani 1 1 d . . . . .
H10 H 0.546261 1.247894 0.450622 0.061 Uiso 1 1 calc R . . . .
C34 C 0.6244(2) 0.6079(8) 0.3476(3) 0.036(2) Uani 1 1 d . U . . .
H34 H 0.603361 0.597751 0.333565 0.043 Uiso 1 1 calc R . . . .
C36 C 0.6625(2) 0.6574(8) 0.3977(3) 0.037(2) Uani 1 1 d . U . . .
H36 H 0.667491 0.678525 0.418145 0.044 Uiso 1 1 calc R . . . .
C8 C 0.1044(2) 0.8657(8) 0.3477(3) 0.034(2) Uani 1 1 d . U . . .
C33 C 0.6466(2) 0.5886(8) 0.3378(3) 0.034(2) Uani 1 1 d . U . . .
H33A H 0.640937 0.562686 0.317746 0.041 Uiso 1 1 calc R . . . .
C1 C 0.2095(2) 0.8072(8) 0.3188(3) 0.034(2) Uani 1 1 d . U . . .
C30 C 0.7012(2) 0.5740(8) 0.3218(3) 0.034(2) Uani 1 1 d . U . . .
H30 H 0.681250 0.575128 0.304452 0.040 Uiso 1 1 calc R . . . .
C7 C 0.1313(2) 0.8480(8) 0.3419(3) 0.034(2) Uani 1 1 d . U . . .
H7A H 0.151125 0.845735 0.359338 0.041 Uiso 1 1 calc R . . . .
C6 C 0.1291(2) 0.8351(8) 0.3133(3) 0.035(2) Uani 1 1 d . U . . .
H6A H 0.109117 0.838859 0.296096 0.042 Uiso 1 1 calc R . . . .
C4 C 0.1476(2) 0.7796(8) 0.2754(3) 0.034(2) Uani 1 1 d . U . . .
H4A H 0.126756 0.771047 0.260457 0.041 Uiso 1 1 calc R . . . .
C27 C 0.7277(2) 0.5532(8) 0.3157(3) 0.037(2) Uani 1 1 d . U . . .
C28 C 0.7581(3) 0.5397(10) 0.3400(3) 0.044(3) Uani 1 1 d . U . . .
H28 H 0.762430 0.550351 0.361081 0.053 Uiso 1 1 calc R . . . .
C5 C 0.1713(3) 0.7571(9) 0.2679(3) 0.041(3) Uani 1 1 d . U . . .
H5A H 0.166700 0.732545 0.247915 0.049 Uiso 1 1 calc R . . . .
C24 C 0.6514(3) 1.0909(8) 0.3328(3) 0.038(2) Uani 1 1 d . U . . .
H24 H 0.653829 1.117802 0.351801 0.045 Uiso 1 1 calc R . . . .
C2 C 0.1866(2) 0.8312(8) 0.3275(3) 0.032(2) Uani 1 1 d . U . . .
H2A H 0.192014 0.857432 0.347432 0.039 Uiso 1 1 calc R . . . .
C57 C 0.4904(2) 1.1385(9) 0.4708(3) 0.038(2) Uani 1 1 d . U . . .
C11 C 0.0495(3) 0.8905(10) 0.3295(3) 0.050(3) Uani 1 1 d . U . . .
H11 H 0.028974 0.891230 0.313175 0.060 Uiso 1 1 calc R . . . .
C56 C 0.4831(3) 1.1566(10) 0.4393(3) 0.045(3) Uani 1 1 d . U . . .
H56 H 0.463494 1.140096 0.423049 0.054 Uiso 1 1 calc R . . . .
C20 C 0.6218(3) 1.0646(8) 0.3098(3) 0.039(3) Uani 1 1 d . U . . .
C3 C 0.1551(2) 0.8154(7) 0.3058(2) 0.030(2) Uani 1 1 d . U . . .
C55 C 0.4660(3) 1.0991(9) 0.4782(3) 0.042(3) Uani 1 1 d . U . . .
H55 H 0.448467 1.071027 0.461621 0.050 Uiso 1 1 calc R . . . .
C23 C 0.6769(3) 1.0784(8) 0.3282(3) 0.043(3) Uani 1 1 d . U . . .
H23 H 0.696528 1.098671 0.343687 0.051 Uiso 1 1 calc R . . . .
N3 N 0.5121(3) 1.1284(10) 0.3513(3) 0.067(4) Uani 1 1 d . . . . .
H3 H 0.495549 1.131874 0.353708 0.080 Uiso 1 1 calc R . . . .
C12 C 0.0736(2) 0.8692(10) 0.3231(3) 0.045(3) Uani 1 1 d . U . . .
H12A H 0.069601 0.856825 0.302285 0.054 Uiso 1 1 calc R . . . .
C9 C 0.1091(3) 0.8834(10) 0.3782(3) 0.047(3) Uani 1 1 d . U . . .
H9A H 0.129121 0.879121 0.395244 0.056 Uiso 1 1 calc R . . . .
C25 C 0.7468(3) 0.5110(10) 0.2786(3) 0.050(3) Uani 1 1 d . U . . .
H25A H 0.743376 0.501003 0.257786 0.060 Uiso 1 1 calc R . . . .
C51 C 0.4416(3) 1.0689(11) 0.5129(3) 0.052(3) Uani 1 1 d . U . . .
C53 C 0.4133(3) 1.0393(11) 0.4893(3) 0.054(3) Uani 1 1 d . U . . .
H53 H 0.410068 1.035896 0.468422 0.064 Uiso 1 1 calc R . . . .
C18 C 0.5937(3) 1.1022(10) 0.3407(3) 0.049(3) Uani 1 1 d . U . . .
H18 H 0.612828 1.114460 0.358366 0.059 Uiso 1 1 calc R . . . .
C29 C 0.7816(2) 0.5112(9) 0.3334(3) 0.042(3) Uani 1 1 d . U . . .
H29 H 0.801625 0.500431 0.349793 0.050 Uiso 1 1 calc R . . . .
C58 C 0.5206(2) 1.1614(9) 0.4945(3) 0.041(3) Uani 1 1 d . U . . .
H58A H 0.526194 1.150550 0.515813 0.050 Uiso 1 1 calc R . . . .
C10 C 0.0843(3) 0.9072(11) 0.3837(3) 0.051(3) Uani 1 1 d . U . . .
H10A H 0.087605 0.921190 0.404236 0.062 Uiso 1 1 calc R . . . .
C60 C 0.5045(3) 1.1981(11) 0.4320(3) 0.050(3) Uani 1 1 d . U . . .
H60 H 0.499430 1.211374 0.410895 0.060 Uiso 1 1 calc R . . . .
C21 C 0.6198(3) 1.0210(10) 0.2821(3) 0.049(3) Uani 1 1 d . U . . .
H21A H 0.600392 1.000646 0.266211 0.058 Uiso 1 1 calc R . . . .
N9 N 0.3941(3) 1.0180(11) 0.5260(3) 0.077(4) Uani 1 1 d . . . . .
H9 H 0.379110 1.002889 0.530262 0.092 Uiso 1 1 calc R . . . .
C59 C 0.5415(3) 1.1995(11) 0.4859(3) 0.052(3) Uani 1 1 d . U . . .
H59A H 0.561912 1.211447 0.501354 0.062 Uiso 1 1 calc R . . . .
C19 C 0.5939(3) 1.0764(9) 0.3141(3) 0.048(3) Uani 1 1 d . U . . .
H19 H 0.574615 1.064591 0.296574 0.058 Uiso 1 1 calc R . . . .
N8 N 0.1497(3) 0.3876(9) 0.3715(3) 0.079(4) Uani 1 1 d . . . . .
H8 H 0.133032 0.393347 0.373645 0.095 Uiso 1 1 calc R . . . .
C54 C 0.4674(3) 1.1010(11) 0.5070(3) 0.053(3) Uani 1 1 d . U . . .
H54A H 0.485613 1.123634 0.524035 0.064 Uiso 1 1 calc R . . . .
C26 C 0.7226(3) 0.5381(10) 0.2845(3) 0.048(3) Uani 1 1 d . U . . .
H26 H 0.702674 0.546434 0.267605 0.058 Uiso 1 1 calc R . . . .
N11 N 0.4189(3) 1.3027(9) 0.4361(3) 0.068(3) Uani 1 1 d . . . . .
H11A H 0.405323 1.263906 0.422584 0.082 Uiso 1 1 calc R . . . .
C46 C 0.2033(4) 0.4064(10) 0.3897(4) 0.070(4) Uani 1 1 d . U . . .
H46 H 0.222539 0.427840 0.405558 0.084 Uiso 1 1 calc R . . . .
C47 C 0.1485(4) 0.3476(9) 0.3436(4) 0.074(5) Uani 1 1 d . U . . .
H47 H 0.129291 0.327318 0.327390 0.089 Uiso 1 1 calc R . . . .
C15 C 0.5648(3) 1.1132(10) 0.3444(3) 0.052(3) Uani 1 1 d . U . . .
C22 C 0.6460(3) 1.0082(10) 0.2782(3) 0.053(3) Uani 1 1 d . U . . .
H22 H 0.644441 0.980077 0.259667 0.064 Uiso 1 1 calc R . . . .
C44 C 0.2027(4) 0.3657(10) 0.3625(3) 0.069(4) Uani 1 1 d . U . . .
C65 C 0.4618(5) 1.4229(13) 0.4785(4) 0.088(5) Uani 1 1 d . U . . .
C52 C 0.3890(3) 1.0141(10) 0.4964(3) 0.050(3) Uani 1 1 d . U . . .
H52A H 0.369652 0.994788 0.480333 0.059 Uiso 1 1 calc R . . . .
C64 C 0.4615(4) 1.4065(14) 0.4491(4) 0.089(5) Uani 1 1 d . U . . .
H64 H 0.476215 1.435787 0.444431 0.107 Uiso 1 1 calc R . . . .
C40 C 0.2921(4) 0.3150(12) 0.3596(3) 0.069(4) Uani 1 1 d . U . . .
H40 H 0.294123 0.325250 0.379829 0.083 Uiso 1 1 calc R . . . .
C48 C 0.1742(5) 0.3379(11) 0.3399(4) 0.074(4) Uani 1 1 d . U . . .
H48 H 0.172408 0.311211 0.321081 0.089 Uiso 1 1 calc R . . . .
C39 C 0.2630(4) 0.3125(11) 0.3334(4) 0.068(4) Uani 1 1 d . U . . .
N7 N 0.3147(4) 0.2883(11) 0.3260(3) 0.088(5) Uani 1 1 d . . . . .
H7 H 0.331206 0.279791 0.323768 0.105 Uiso 1 1 calc R . . . .
C43 C 0.2330(4) 0.3540(11) 0.3602(4) 0.071(4) Uani 1 1 d . U . . .
H43 H 0.251682 0.367796 0.378208 0.085 Uiso 1 1 calc R . . . .
C45 C 0.1779(4) 0.4169(11) 0.3948(3) 0.072(4) Uani 1 1 d . U . . .
H45 H 0.179776 0.443458 0.413620 0.087 Uiso 1 1 calc R . . . .
C38 C 0.2614(5) 0.2961(13) 0.3038(4) 0.087(5) Uani 1 1 d . U . . .
H38 H 0.242049 0.291199 0.285792 0.105 Uiso 1 1 calc R . . . .
C63 C 0.4398(4) 1.3484(12) 0.4281(4) 0.072(4) Uani 1 1 d . U . . .
H63 H 0.438706 1.338710 0.408166 0.087 Uiso 1 1 calc R . . . .
C13 C 0.5099(3) 1.1096(12) 0.3236(4) 0.067(4) Uani 1 1 d . U . . .
H13 H 0.490223 1.103209 0.306089 0.080 Uiso 1 1 calc R . . . .
C16 C 0.5670(3) 1.1328(14) 0.3729(4) 0.078(4) Uani 1 1 d . U . . .
H16 H 0.586536 1.139828 0.390549 0.094 Uiso 1 1 calc R . . . .
C14 C 0.5358(3) 1.0992(14) 0.3197(4) 0.076(4) Uani 1 1 d . U . . .
H14 H 0.533694 1.082189 0.299851 0.091 Uiso 1 1 calc R . . . .
C49 C 0.4214(4) 1.0445(15) 0.5497(4) 0.085(5) Uani 1 1 d . U . . .
H49 H 0.424018 1.045915 0.570405 0.102 Uiso 1 1 calc R . . . .
C50 C 0.4459(3) 1.0700(15) 0.5438(4) 0.081(4) Uani 1 1 d . U . . .
H50 H 0.465135 1.087685 0.560437 0.097 Uiso 1 1 calc R . . . .
C42 C 0.2344(4) 0.3269(12) 0.3355(4) 0.082(5) Uani 1 1 d . U . . .
H42 H 0.215661 0.315397 0.317241 0.099 Uiso 1 1 calc R . . . .
C41 C 0.3176(4) 0.3023(11) 0.3553(4) 0.069(4) Uani 1 1 d . U . . .
H41A H 0.337380 0.303298 0.372804 0.083 Uiso 1 1 calc R . . . .
C37 C 0.2879(5) 0.2874(13) 0.3015(4) 0.086(5) Uani 1 1 d . U . . .
H37 H 0.286737 0.280423 0.281416 0.103 Uiso 1 1 calc R . . . .
C62 C 0.4192(4) 1.3165(12) 0.4638(4) 0.075(4) Uani 1 1 d . U . . .
H62 H 0.404431 1.286330 0.468237 0.090 Uiso 1 1 calc R . . . .
C66 C 0.4880(5) 1.4832(16) 0.5018(5) 0.104(6) Uani 1 1 d . U . . .
H66 H 0.487515 1.498845 0.520648 0.125 Uiso 1 1 calc R . . . .
C61 C 0.4415(5) 1.3760(15) 0.4860(4) 0.094(5) Uani 1 1 d . U . . .
H61 H 0.442627 1.383892 0.506037 0.113 Uiso 1 1 calc R . . . .
C17 C 0.5402(4) 1.1424(15) 0.3761(4) 0.084(4) Uani 1 1 d . U . . .
H17 H 0.541635 1.158924 0.395778 0.100 Uiso 1 1 calc R . . . .
O2W O 0.500000 0.2211(11) 0.250000 0.083(4) Uani 1 2 d S TU P . .
O3W O 0.3382(3) 0.4044(10) 0.4287(3) 0.113(4) Uani 1 1 d . U . . .
O4W O 0.7282(3) 1.0320(15) 0.3001(5) 0.056(5) Uani 0.5 1 d . U . . .
O5W O 0.4605(4) 1.1225(13) 0.3608(4) 0.054(4) Uani 0.5 1 d . U . . .
O6W O 0.3517(4) 1.1969(13) 0.4301(4) 0.053(4) Uani 0.5 1 d . U . . .
O7W O 0.4055(5) 0.1798(14) 0.2979(5) 0.065(5) Uani 0.5 1 d . U . . .
O8W O 0.3757(8) 0.2796(15) 0.3268(7) 0.110(10) Uani 0.5 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 Mo2 2.5950(11) . ?
Mo1 O18 1.964(6) . ?
Mo1 O20 1.948(6) . ?
Mo1 O23 2.278(6) . ?
Mo1 O45 2.112(6) . ?
Mo1 O54 2.118(6) . ?
Mo1 O62 1.684(6) . ?
Mo2 O18 1.941(6) . ?
Mo2 O20 1.954(6) . ?
Mo2 O35 2.331(6) . ?
Mo2 O44 2.113(6) . ?
Mo2 O47 1.685(6) . ?
Mo2 O77 2.073(7) . ?
Mo3 Mo11 2.5935(11) . ?
Mo3 O4 1.959(6) . ?
Mo3 O13 1.941(6) . ?
Mo3 O24 2.065(6) . ?
Mo3 O36 2.319(6) . ?
Mo3 O50 1.679(7) . ?
Mo3 O58 2.115(7) . ?
Mo4 Mo6 2.6073(12) . ?
Mo4 O26 1.954(6) . ?
Mo4 O37 1.949(6) . ?
Mo4 O41 2.123(6) . ?
Mo4 O56 2.085(7) . ?
Mo4 O64 2.357(6) . ?
Mo4 O74 1.679(7) . ?
Mo5 Mo15 2.6053(12) . ?
Mo5 O9 1.944(6) . ?
Mo5 O22 2.132(6) . ?
Mo5 O27 1.947(6) . ?
Mo5 O40 2.085(7) . ?
Mo5 O48 2.317(6) . ?
Mo5 O89 1.682(7) . ?
Mo6 O12 2.116(7) . ?
Mo6 O26 1.964(6) . ?
Mo6 O30 2.327(6) . ?
Mo6 O37 1.951(7) . ?
Mo6 O65 1.673(6) . ?
Mo6 O82 2.081(6) . ?
Mo7 Mo16 2.6028(11) . ?
Mo7 O10 1.944(6) . ?
Mo7 O41 2.127(6) . ?
Mo7 O42 1.936(6) . ?
Mo7 O60 2.051(7) . ?
Mo7 O64 2.267(6) . ?
Mo7 O67 1.692(7) . ?
Mo8 Mo13 2.6062(12) . ?
Mo8 O5 1.954(6) . ?
Mo8 O22 2.109(7) . ?
Mo8 O34 1.942(7) . ?
Mo8 O48 2.307(6) . ?
Mo8 O63 2.072(7) . ?
Mo8 O68 1.675(7) . ?
Mo9 Mo12 2.5951(11) . ?
Mo9 O7 1.947(6) . ?
Mo9 O8 2.296(6) . ?
Mo9 O21 2.085(7) . ?
Mo9 H21 2.1728 . ?
Mo9 O31 1.683(6) . ?
Mo9 O46 1.956(6) . ?
Mo9 O85 2.090(6) . ?
Mo10 Mo14 2.5956(11) . ?
Mo10 O12 2.138(6) . ?
Mo10 O15 1.957(6) . ?
Mo10 O17 1.946(6) . ?
Mo10 O30 2.253(6) . ?
Mo10 O61 2.096(6) . ?
Mo10 O71 1.705(7) . ?
Mo11 O4 1.960(6) . ?
Mo11 O13 1.940(6) . ?
Mo11 O23 2.259(6) . ?
Mo11 O32 2.111(6) . ?
Mo11 O54 2.130(6) . ?
Mo11 O57 1.696(7) . ?
Mo12 O7 1.948(6) . ?
Mo12 O11 2.333(6) . ?
Mo12 O25 2.117(6) . ?
Mo12 O46 1.948(6) . ?
Mo12 O70 2.082(7) . ?
Mo12 O73 1.678(6) . ?
Mo13 O5 1.957(7) . ?
Mo13 O11 2.340(6) . ?
Mo13 O25 2.119(6) . ?
Mo13 O34 1.940(6) . ?
Mo13 O79 1.678(7) . ?
Mo13 O87 2.078(7) . ?
Mo14 O14 2.328(6) . ?
Mo14 O15 1.957(6) . ?
Mo14 O17 1.944(6) . ?
Mo14 O33 2.108(6) . ?
Mo14 O69 2.075(6) . ?
Mo14 O75 1.686(7) . ?
Mo15 O8 2.253(6) . ?
Mo15 O9 1.945(6) . ?
Mo15 O21 2.130(6) . ?
Mo15 O27 1.951(6) . ?
Mo15 O28 2.109(6) . ?
Mo15 O91 1.666(7) . ?
Mo16 O10 1.959(6) . ?
Mo16 O14 2.268(6) . ?
Mo16 O33 2.120(6) . ?
Mo16 O38 1.681(6) . ?
Mo16 O42 1.953(7) . ?
Mo16 O88 2.080(6) . ?
Mo17 Mo18 2.6170(11) . ?
Mo17 O16 1.955(6) . ?
Mo17 O35 2.311(6) . ?
Mo17 O44 2.129(6) . ?
Mo17 O51 1.941(6) . ?
Mo17 O66 1.679(7) . ?
Mo17 O90 2.076(7) . ?
Mo18 O16 1.957(6) . ?
Mo18 O36 2.281(6) . ?
Mo18 O51 1.951(7) . ?
Mo18 O55 1.694(7) . ?
Mo18 O58 2.144(7) . ?
Mo18 O78 2.081(6) . ?
P1 O6 1.520(6) . ?
P1 O8 1.540(6) . ?
P1 O11 1.535(6) . ?
P1 O48 1.547(6) . ?
Al2 O6 1.911(6) . ?
Al2 O6 1.911(6) 2_655 ?
Al2 O19 1.824(7) 2_655 ?
Al2 O19 1.824(7) . ?
Al2 O49 1.964(7) . ?
Al2 O49 1.964(7) 2_655 ?
P3 O23 1.547(6) . ?
P3 O35 1.544(6) . ?
P3 O36 1.544(6) . ?
P3 O53 1.519(6) . ?
P4 O61 1.542(7) . ?
P4 O82 1.522(7) . ?
P4 O83 1.500(7) . ?
P4 O95 1.582(7) . ?
P5 O43 1.593(7) . ?
P5 O69 1.518(7) . ?
P5 O86 1.513(7) . ?
P5 O88 1.526(7) . ?
P6 O40 1.532(8) . ?
P6 O52 1.589(7) . ?
P6 O63 1.527(8) . ?
P6 O76 1.513(7) . ?
P7 O32 1.536(7) . ?
P7 O45 1.527(6) . ?
P7 O81 1.490(7) . ?
P7 O94 1.590(7) . ?
P8 O56 1.528(7) . ?
P8 O60 1.529(7) . ?
P8 O84 1.592(7) . ?
P8 O1 1.518(8) . ?
P9 O24 1.530(8) . ?
P9 O59 1.580(7) . ?
P9 O78 1.528(7) . ?
P9 O3 1.507(7) . ?
P10 O70 1.525(7) . ?
P10 O87 1.522(7) . ?
P10 O93 1.535(7) . ?
P10 O96 1.568(8) . ?
P11 O19 1.490(7) . ?
P11 O28 1.538(7) . ?
P11 O85 1.535(7) . ?
P11 O92 1.573(7) . ?
P12 O14 1.545(6) . ?
P12 O30 1.541(6) . ?
P12 O64 1.548(6) . ?
P12 O72 1.523(6) . ?
Al1 O5 2.294(7) . ?
Al1 O7 2.288(7) . ?
Al1 O9 2.395(7) . ?
Al1 O10 2.308(7) . ?
Al1 O15 2.378(7) . ?
Al1 O26 2.275(7) . ?
P2 O77 1.529(7) . ?
P2 O90 1.531(7) . ?
P2 O80 1.583(8) . ?
P2 O2 1.507(7) . ?
Al3 O29 1.955(7) . ?
Al3 O39 1.983(7) . ?
Al3 O53 1.902(6) . ?
Al3 O72 1.900(6) . ?
Al3 O81 1.832(7) . ?
Al3 O83 1.818(7) . ?
O12 H12 0.5629 . ?
O16 Al4 2.273(6) . ?
O18 Al4 2.250(6) . ?
O21 H21 0.5756 . ?
O25 H25 0.6942 . ?
O33 H33 0.6759 . ?
O41 H41 0.6983 . ?
O44 H44 0.6000 . ?
O52 H52 0.8200 . ?
O54 H54 0.8053 . ?
O58 H58 0.7822 . ?
O59 H59 0.8200 . ?
O84 H84 0.8200 . ?
O92 H92 0.8200 . ?
O93 H93 0.8200 . ?
O94 H94 0.8200 . ?
O95 H95 0.8200 . ?
O96 H96 0.8200 . ?
O80 H80 0.8200 . ?
N1 H1 0.8600 . ?
N1 C11 1.326(15) . ?
N1 C10 1.339(15) . ?
N2 H2 0.8600 . ?
N2 C1 1.337(14) . ?
N2 C5 1.337(14) . ?
N6 H6 0.8600 . ?
N6 C34 1.330(14) . ?
N6 C36 1.337(14) . ?
C32 C31 1.482(13) . ?
C32 C35 1.398(14) . ?
C32 C33 1.397(14) . ?
N5 H5 0.8600 . ?
N5 C25 1.338(15) . ?
N5 C29 1.337(15) . ?
C31 H31 0.9300 . ?
C31 C30 1.330(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.357(14) . ?
N4 H4 0.8600 . ?
N4 C23 1.347(15) . ?
N4 C22 1.340(16) . ?
N10 H10 0.8600 . ?
N10 C60 1.340(15) . ?
N10 C59 1.337(15) . ?
C34 H34 0.9300 . ?
C34 C33 1.373(15) . ?
C36 H36 0.9300 . ?
C8 C7 1.466(14) . ?
C8 C12 1.400(15) . ?
C8 C9 1.377(15) . ?
C33 H33A 0.9300 . ?
C1 C2 1.388(14) . ?
C30 H30 0.9300 . ?
C30 C27 1.464(14) . ?
C7 H7A 0.9300 . ?
C7 C6 1.320(15) . ?
C6 H6A 0.9300 . ?
C6 C3 1.480(13) . ?
C4 H4A 0.9300 . ?
C4 C5 1.383(14) . ?
C4 C3 1.398(15) . ?
C27 C28 1.396(15) . ?
C27 C26 1.395(16) . ?
C28 H28 0.9300 . ?
C28 C29 1.365(15) . ?
C5 H5A 0.9300 . ?
C24 H24 0.9300 . ?
C24 C20 1.384(15) . ?
C24 C23 1.355(16) . ?
C2 H2A 0.9300 . ?
C2 C3 1.399(15) . ?
C57 C56 1.390(16) . ?
C57 C55 1.475(14) . ?
C57 C58 1.401(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(16) . ?
C56 H56 0.9300 . ?
C56 C60 1.357(16) . ?
C20 C21 1.407(16) . ?
C20 C19 1.459(17) . ?
C55 H55 0.9300 . ?
C55 C54 1.333(16) . ?
C23 H23 0.9300 . ?
N3 H3 0.8600 . ?
N3 C13 1.293(18) . ?
N3 C17 1.332(19) . ?
C12 H12A 0.9300 . ?
C9 H9A 0.9300 . ?
C9 C10 1.372(16) . ?
C25 H25A 0.9300 . ?
C25 C26 1.371(16) . ?
C51 C53 1.366(17) . ?
C51 C54 1.465(16) . ?
C51 C50 1.377(18) . ?
C53 H53 0.9300 . ?
C53 C52 1.401(16) . ?
C18 H18 0.9300 . ?
C18 C19 1.312(17) . ?
C18 C15 1.487(18) . ?
C29 H29 0.9300 . ?
C58 H58A 0.9300 . ?
C58 C59 1.356(16) . ?
C10 H10A 0.9300 . ?
C60 H60 0.9300 . ?
C21 H21A 0.9300 . ?
C21 C22 1.371(18) . ?
N9 H9 0.8600 . ?
N9 C52 1.307(17) . ?
N9 C49 1.325(18) . ?
C59 H59A 0.9300 . ?
C19 H19 0.9300 . ?
N8 H8 0.8600 . ?
N8 C47 1.41(2) . ?
N8 C45 1.36(2) . ?
C54 H54A 0.9300 . ?
C26 H26 0.9300 . ?
N11 H11A 0.8600 . ?
N11 C63 1.38(2) . ?
N11 C62 1.32(2) . ?
C46 H46 0.9300 . ?
C46 C44 1.39(2) . ?
C46 C45 1.36(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.34(2) . ?
C15 C16 1.334(19) . ?
C15 C14 1.358(18) . ?
C22 H22 0.9300 . ?
C44 C48 1.35(2) . ?
C44 C43 1.52(2) . ?
C65 C64 1.40(3) . ?
C65 C66 1.49(2) . ?
C65 C61 1.35(3) . ?
C52 H52A 0.9300 . ?
C64 H64 0.9300 . ?
C64 C63 1.33(2) . ?
C40 H40 0.9300 . ?
C40 C39 1.38(2) . ?
C40 C41 1.34(2) . ?
C48 H48 0.9300 . ?
C39 C38 1.39(2) . ?
C39 C42 1.44(2) . ?
N7 H7 0.8600 . ?
N7 C41 1.341(19) . ?
N7 C37 1.28(2) . ?
C43 H43 0.9300 . ?
C43 C42 1.26(2) . ?
C45 H45 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.34(3) . ?
C63 H63 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.35(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.37(2) . ?
C14 H14 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.381(19) . ?
C50 H50 0.9300 . ?
C42 H42 0.9300 . ?
C41 H41A 0.9300 . ?
C37 H37 0.9300 . ?
C62 H62 0.9300 . ?
C62 C61 1.38(2) . ?
C66 C66 1.33(4) 5_686 ?
C66 H66 0.9300 . ?
C61 H61 0.9300 . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O18 Mo1 Mo2 47.98(17) . . ?
O18 Mo1 O23 81.3(2) . . ?
O18 Mo1 O45 163.2(2) . . ?
O18 Mo1 O54 88.1(2) . . ?
O20 Mo1 Mo2 48.40(18) . . ?
O20 Mo1 O18 95.0(3) . . ?
O20 Mo1 O23 83.3(2) . . ?
O20 Mo1 O45 87.4(3) . . ?
O20 Mo1 O54 153.6(2) . . ?
O23 Mo1 Mo2 87.93(16) . . ?
O45 Mo1 Mo2 135.68(18) . . ?
O45 Mo1 O23 82.4(2) . . ?
O45 Mo1 O54 82.5(2) . . ?
O54 Mo1 Mo2 134.35(17) . . ?
O54 Mo1 O23 71.2(2) . . ?
O62 Mo1 Mo2 101.3(2) . . ?
O62 Mo1 O18 101.7(3) . . ?
O62 Mo1 O20 105.8(3) . . ?
O62 Mo1 O23 170.0(3) . . ?
O62 Mo1 O45 93.5(3) . . ?
O62 Mo1 O54 99.2(3) . . ?
O18 Mo2 Mo1 48.72(18) . . ?
O18 Mo2 O20 95.5(3) . . ?
O18 Mo2 O35 83.4(2) . . ?
O18 Mo2 O44 85.7(2) . . ?
O18 Mo2 O77 160.5(3) . . ?
O20 Mo2 Mo1 48.21(18) . . ?
O20 Mo2 O35 83.5(2) . . ?
O20 Mo2 O44 154.6(2) . . ?
O20 Mo2 O77 87.5(3) . . ?
O35 Mo2 Mo1 89.60(15) . . ?
O44 Mo2 Mo1 132.97(17) . . ?
O44 Mo2 O35 71.5(2) . . ?
O47 Mo2 Mo1 100.1(2) . . ?
O47 Mo2 O18 101.7(3) . . ?
O47 Mo2 O20 104.3(3) . . ?
O47 Mo2 O35 170.1(3) . . ?
O47 Mo2 O44 100.2(3) . . ?
O47 Mo2 O77 96.2(3) . . ?
O77 Mo2 Mo1 135.3(2) . . ?
O77 Mo2 O35 77.8(2) . . ?
O77 Mo2 O44 83.4(3) . . ?
O4 Mo3 Mo11 48.60(18) . . ?
O4 Mo3 O24 160.6(3) . . ?
O4 Mo3 O36 81.6(2) . . ?
O4 Mo3 O58 86.3(2) . . ?
O13 Mo3 Mo11 48.05(19) . . ?
O13 Mo3 O4 95.2(3) . . ?
O13 Mo3 O24 84.4(3) . . ?
O13 Mo3 O36 81.6(2) . . ?
O13 Mo3 O58 151.4(3) . . ?
O24 Mo3 Mo11 132.1(2) . . ?
O24 Mo3 O36 79.2(2) . . ?
O24 Mo3 O58 85.0(3) . . ?
O36 Mo3 Mo11 87.09(14) . . ?
O50 Mo3 Mo11 103.3(2) . . ?
O50 Mo3 O4 103.3(3) . . ?
O50 Mo3 O13 107.1(3) . . ?
O50 Mo3 O24 95.2(3) . . ?
O50 Mo3 O36 169.3(3) . . ?
O50 Mo3 O58 100.3(3) . . ?
O58 Mo3 Mo11 132.63(17) . . ?
O58 Mo3 O36 70.3(2) . . ?
O26 Mo4 Mo6 48.44(18) . . ?
O26 Mo4 O41 85.2(3) . . ?
O26 Mo4 O56 160.7(3) . . ?
O26 Mo4 O64 83.8(2) . . ?
O37 Mo4 Mo6 48.1(2) . . ?
O37 Mo4 O26 95.1(3) . . ?
O37 Mo4 O41 154.2(2) . . ?
O37 Mo4 O56 87.9(3) . . ?
O37 Mo4 O64 83.5(2) . . ?
O41 Mo4 Mo6 132.09(18) . . ?
O41 Mo4 O64 70.9(2) . . ?
O56 Mo4 Mo6 135.6(2) . . ?
O56 Mo4 O41 84.0(3) . . ?
O56 Mo4 O64 77.6(2) . . ?
O64 Mo4 Mo6 90.00(16) . . ?
O74 Mo4 Mo6 101.6(3) . . ?
O74 Mo4 O26 103.0(3) . . ?
O74 Mo4 O37 105.1(3) . . ?
O74 Mo4 O41 99.9(3) . . ?
O74 Mo4 O56 94.6(3) . . ?
O74 Mo4 O64 168.3(3) . . ?
O9 Mo5 Mo15 47.96(18) . . ?
O9 Mo5 O22 86.5(3) . . ?
O9 Mo5 O27 95.0(3) . . ?
O9 Mo5 O40 161.2(3) . . ?
O9 Mo5 O48 82.7(2) . . ?
O22 Mo5 Mo15 132.12(17) . . ?
O22 Mo5 O48 70.2(2) . . ?
O27 Mo5 Mo15 48.13(18) . . ?
O27 Mo5 O22 152.7(3) . . ?
O27 Mo5 O40 85.0(3) . . ?
O27 Mo5 O48 82.9(2) . . ?
O40 Mo5 Mo15 132.6(2) . . ?
O40 Mo5 O22 85.1(3) . . ?
O40 Mo5 O48 78.6(2) . . ?
O48 Mo5 Mo15 87.56(15) . . ?
O89 Mo5 Mo15 102.9(3) . . ?
O89 Mo5 O9 102.5(3) . . ?
O89 Mo5 O22 100.5(3) . . ?
O89 Mo5 O27 105.8(3) . . ?
O89 Mo5 O40 95.6(3) . . ?
O89 Mo5 O48 169.2(3) . . ?
O12 Mo6 Mo4 133.46(17) . . ?
O12 Mo6 O30 69.7(2) . . ?
O26 Mo6 Mo4 48.13(19) . . ?
O26 Mo6 O12 87.5(3) . . ?
O26 Mo6 O30 80.6(2) . . ?
O26 Mo6 O82 162.0(3) . . ?
O30 Mo6 Mo4 87.09(15) . . ?
O37 Mo6 Mo4 48.01(19) . . ?
O37 Mo6 O12 151.7(2) . . ?
O37 Mo6 O26 94.7(3) . . ?
O37 Mo6 O30 82.8(2) . . ?
O37 Mo6 O82 87.1(3) . . ?
O65 Mo6 Mo4 101.2(3) . . ?
O65 Mo6 O12 101.4(3) . . ?
O65 Mo6 O26 101.8(3) . . ?
O65 Mo6 O30 170.8(3) . . ?
O65 Mo6 O37 105.7(3) . . ?
O65 Mo6 O82 94.9(3) . . ?
O82 Mo6 Mo4 134.82(19) . . ?
O82 Mo6 O12 82.6(3) . . ?
O82 Mo6 O30 81.8(2) . . ?
O10 Mo7 Mo16 48.41(17) . . ?
O10 Mo7 O41 86.3(2) . . ?
O10 Mo7 O60 162.8(3) . . ?
O10 Mo7 O64 84.3(2) . . ?
O41 Mo7 Mo16 133.59(18) . . ?
O41 Mo7 O64 72.7(2) . . ?
O42 Mo7 Mo16 48.27(19) . . ?
O42 Mo7 O10 95.5(3) . . ?
O42 Mo7 O41 157.3(3) . . ?
O42 Mo7 O60 86.8(3) . . ?
O42 Mo7 O64 84.9(2) . . ?
O60 Mo7 Mo16 134.84(19) . . ?
O60 Mo7 O41 85.2(3) . . ?
O60 Mo7 O64 78.9(2) . . ?
O64 Mo7 Mo16 90.72(16) . . ?
O67 Mo7 Mo16 101.1(2) . . ?
O67 Mo7 O10 101.5(3) . . ?
O67 Mo7 O41 96.9(3) . . ?
O67 Mo7 O42 104.9(3) . . ?
O67 Mo7 O60 94.3(3) . . ?
O67 Mo7 O64 167.9(3) . . ?
O5 Mo8 Mo13 48.27(19) . . ?
O5 Mo8 O22 87.3(3) . . ?
O5 Mo8 O48 81.7(2) . . ?
O5 Mo8 O63 159.9(3) . . ?
O22 Mo8 Mo13 133.79(18) . . ?
O22 Mo8 O48 70.8(2) . . ?
O34 Mo8 Mo13 47.78(19) . . ?
O34 Mo8 O5 94.6(3) . . ?
O34 Mo8 O22 153.4(3) . . ?
O34 Mo8 O48 83.2(3) . . ?
O34 Mo8 O63 84.2(3) . . ?
O48 Mo8 Mo13 88.22(16) . . ?
O63 Mo8 Mo13 131.5(2) . . ?
O63 Mo8 O22 85.1(3) . . ?
O63 Mo8 O48 78.3(2) . . ?
O68 Mo8 Mo13 102.4(3) . . ?
O68 Mo8 O5 103.1(3) . . ?
O68 Mo8 O22 99.3(3) . . ?
O68 Mo8 O34 106.0(3) . . ?
O68 Mo8 O48 169.0(3) . . ?
O68 Mo8 O63 96.5(3) . . ?
Mo12 Mo9 H21 124.4 . . ?
O7 Mo9 Mo12 48.25(18) . . ?
O7 Mo9 O8 80.9(2) . . ?
O7 Mo9 O21 87.5(3) . . ?
O7 Mo9 H21 76.2 . . ?
O7 Mo9 O46 94.9(2) . . ?
O7 Mo9 O85 163.0(2) . . ?
O8 Mo9 Mo12 87.53(15) . . ?
O8 Mo9 H21 79.4 . . ?
O21 Mo9 Mo12 133.78(18) . . ?
O21 Mo9 O8 70.4(2) . . ?
O21 Mo9 H21 15.4 . . ?
O21 Mo9 O85 82.9(3) . . ?
O31 Mo9 Mo12 101.7(2) . . ?
O31 Mo9 O7 101.9(3) . . ?
O31 Mo9 O8 169.8(3) . . ?
O31 Mo9 O21 99.7(3) . . ?
O31 Mo9 H21 91.7 . . ?
O31 Mo9 O46 106.7(3) . . ?
O31 Mo9 O85 93.4(3) . . ?
O46 Mo9 Mo12 48.20(18) . . ?
O46 Mo9 O8 82.7(2) . . ?
O46 Mo9 O21 152.3(2) . . ?
O46 Mo9 H21 161.0 . . ?
O46 Mo9 O85 87.4(3) . . ?
O85 Mo9 Mo12 135.45(19) . . ?
O85 Mo9 O8 82.8(2) . . ?
O85 Mo9 H21 96.4 . . ?
O12 Mo10 Mo14 132.80(17) . . ?
O12 Mo10 O30 70.8(2) . . ?
O15 Mo10 Mo14 48.46(18) . . ?
O15 Mo10 O12 85.6(2) . . ?
O15 Mo10 O30 82.9(2) . . ?
O15 Mo10 O61 161.0(3) . . ?
O17 Mo10 Mo14 48.11(18) . . ?
O17 Mo10 O12 156.4(3) . . ?
O17 Mo10 O15 95.3(3) . . ?
O17 Mo10 O30 85.9(2) . . ?
O17 Mo10 O61 84.3(2) . . ?
O30 Mo10 Mo14 90.56(15) . . ?
O61 Mo10 Mo14 131.99(18) . . ?
O61 Mo10 O12 87.3(2) . . ?
O61 Mo10 O30 78.1(2) . . ?
O71 Mo10 Mo14 102.2(2) . . ?
O71 Mo10 O12 97.6(3) . . ?
O71 Mo10 O15 103.1(3) . . ?
O71 Mo10 O17 105.1(3) . . ?
O71 Mo10 O30 166.8(3) . . ?
O71 Mo10 O61 95.3(3) . . ?
O4 Mo11 Mo3 48.53(17) . . ?
O4 Mo11 O23 82.7(2) . . ?
O4 Mo11 O32 160.4(3) . . ?
O4 Mo11 O54 84.8(2) . . ?
O13 Mo11 Mo3 48.07(19) . . ?
O13 Mo11 O4 95.1(3) . . ?
O13 Mo11 O23 85.4(2) . . ?
O13 Mo11 O32 84.4(3) . . ?
O13 Mo11 O54 156.6(3) . . ?
O23 Mo11 Mo3 90.83(15) . . ?
O32 Mo11 Mo3 132.07(18) . . ?
O32 Mo11 O23 77.7(2) . . ?
O32 Mo11 O54 88.0(2) . . ?
O54 Mo11 Mo3 132.32(17) . . ?
O54 Mo11 O23 71.4(2) . . ?
O57 Mo11 Mo3 103.3(3) . . ?
O57 Mo11 O4 104.2(3) . . ?
O57 Mo11 O13 106.2(3) . . ?
O57 Mo11 O23 165.5(3) . . ?
O57 Mo11 O32 94.6(3) . . ?
O57 Mo11 O54 96.4(3) . . ?
O7 Mo12 Mo9 48.21(18) . . ?
O7 Mo12 O11 83.4(2) . . ?
O7 Mo12 O25 85.9(2) . . ?
O7 Mo12 O70 160.6(3) . . ?
O11 Mo12 Mo9 89.47(15) . . ?
O25 Mo12 Mo9 132.76(18) . . ?
O25 Mo12 O11 72.3(2) . . ?
O46 Mo12 Mo9 48.48(18) . . ?
O46 Mo12 O7 95.2(3) . . ?
O46 Mo12 O11 82.7(2) . . ?
O46 Mo12 O25 154.7(2) . . ?
O46 Mo12 O70 86.6(3) . . ?
O70 Mo12 Mo9 134.76(19) . . ?
O70 Mo12 O11 77.7(2) . . ?
O70 Mo12 O25 84.5(3) . . ?
O73 Mo12 Mo9 100.6(2) . . ?
O73 Mo12 O7 102.2(3) . . ?
O73 Mo12 O11 169.9(3) . . ?
O73 Mo12 O25 99.5(3) . . ?
O73 Mo12 O46 105.0(3) . . ?
O73 Mo12 O70 95.9(3) . . ?
O5 Mo13 Mo8 48.15(18) . . ?
O5 Mo13 O11 82.8(2) . . ?
O5 Mo13 O25 85.4(2) . . ?
O5 Mo13 O87 160.4(3) . . ?
O11 Mo13 Mo8 89.10(15) . . ?
O25 Mo13 Mo8 132.27(18) . . ?
O25 Mo13 O11 72.1(2) . . ?
O34 Mo13 Mo8 47.9(2) . . ?
O34 Mo13 O5 94.6(3) . . ?
O34 Mo13 O11 83.3(2) . . ?
O34 Mo13 O25 155.3(3) . . ?
O34 Mo13 O87 86.5(3) . . ?
O79 Mo13 Mo8 102.1(3) . . ?
O79 Mo13 O5 102.8(3) . . ?
O79 Mo13 O11 168.5(3) . . ?
O79 Mo13 O25 98.1(3) . . ?
O79 Mo13 O34 106.0(3) . . ?
O79 Mo13 O87 95.7(3) . . ?
O87 Mo13 Mo8 133.92(19) . . ?
O87 Mo13 O11 77.9(2) . . ?
O87 Mo13 O25 85.5(3) . . ?
O14 Mo14 Mo10 87.40(14) . . ?
O15 Mo14 Mo10 48.46(18) . . ?
O15 Mo14 O14 82.2(2) . . ?
O15 Mo14 O33 86.4(2) . . ?
O15 Mo14 O69 160.4(3) . . ?
O17 Mo14 Mo10 48.17(18) . . ?
O17 Mo14 O14 82.4(2) . . ?
O17 Mo14 O15 95.4(3) . . ?
O17 Mo14 O33 151.9(3) . . ?
O17 Mo14 O69 84.8(3) . . ?
O33 Mo14 Mo10 132.50(16) . . ?
O33 Mo14 O14 70.1(2) . . ?
O69 Mo14 Mo10 132.46(19) . . ?
O69 Mo14 O14 78.4(2) . . ?
O69 Mo14 O33 84.5(2) . . ?
O75 Mo14 Mo10 104.0(3) . . ?
O75 Mo14 O14 168.2(3) . . ?
O75 Mo14 O15 103.0(3) . . ?
O75 Mo14 O17 107.4(3) . . ?
O75 Mo14 O33 99.5(3) . . ?
O75 Mo14 O69 95.6(3) . . ?
O8 Mo15 Mo5 90.03(16) . . ?
O9 Mo15 Mo5 47.94(18) . . ?
O9 Mo15 O8 83.0(2) . . ?
O9 Mo15 O21 85.6(3) . . ?
O9 Mo15 O27 94.8(3) . . ?
O9 Mo15 O28 161.2(3) . . ?
O21 Mo15 Mo5 132.12(18) . . ?
O21 Mo15 O8 70.5(2) . . ?
O27 Mo15 Mo5 47.98(19) . . ?
O27 Mo15 O8 86.0(2) . . ?
O27 Mo15 O21 156.3(3) . . ?
O27 Mo15 O28 84.5(3) . . ?
O28 Mo15 Mo5 131.99(19) . . ?
O28 Mo15 O8 78.2(2) . . ?
O28 Mo15 O21 87.5(2) . . ?
O91 Mo15 Mo5 104.7(3) . . ?
O91 Mo15 O8 164.7(3) . . ?
O91 Mo15 O9 103.7(3) . . ?
O91 Mo15 O21 96.0(3) . . ?
O91 Mo15 O27 106.8(3) . . ?
O91 Mo15 O28 94.4(3) . . ?
O10 Mo16 Mo7 47.93(18) . . ?
O10 Mo16 O14 80.9(2) . . ?
O10 Mo16 O33 87.2(2) . . ?
O10 Mo16 O88 160.6(3) . . ?
O14 Mo16 Mo7 87.00(15) . . ?
O33 Mo16 Mo7 133.22(16) . . ?
O33 Mo16 O14 71.1(2) . . ?
O38 Mo16 Mo7 103.4(2) . . ?
O38 Mo16 O10 103.7(3) . . ?
O38 Mo16 O14 169.2(3) . . ?
O38 Mo16 O33 99.2(3) . . ?
O38 Mo16 O42 105.7(3) . . ?
O38 Mo16 O88 95.1(3) . . ?
O42 Mo16 Mo7 47.71(18) . . ?
O42 Mo16 O10 94.5(3) . . ?
O42 Mo16 O14 83.4(2) . . ?
O42 Mo16 O33 153.9(3) . . ?
O42 Mo16 O88 84.6(3) . . ?
O88 Mo16 Mo7 131.73(19) . . ?
O88 Mo16 O14 79.8(2) . . ?
O88 Mo16 O33 85.4(3) . . ?
O16 Mo17 Mo18 48.06(17) . . ?
O16 Mo17 O35 84.0(2) . . ?
O16 Mo17 O44 86.4(2) . . ?
O16 Mo17 O90 161.9(3) . . ?
O35 Mo17 Mo18 89.28(15) . . ?
O44 Mo17 Mo18 132.75(17) . . ?
O44 Mo17 O35 71.6(2) . . ?
O51 Mo17 Mo18 47.9(2) . . ?
O51 Mo17 O16 94.8(3) . . ?
O51 Mo17 O35 83.5(2) . . ?
O51 Mo17 O44 154.9(3) . . ?
O51 Mo17 O90 87.6(3) . . ?
O66 Mo17 Mo18 103.2(2) . . ?
O66 Mo17 O16 102.2(3) . . ?
O66 Mo17 O35 167.2(3) . . ?
O66 Mo17 O44 97.5(3) . . ?
O66 Mo17 O51 106.7(3) . . ?
O66 Mo17 O90 94.2(3) . . ?
O90 Mo17 Mo18 135.10(19) . . ?
O90 Mo17 O35 78.4(2) . . ?
O90 Mo17 O44 84.0(2) . . ?
O16 Mo18 Mo17 47.99(18) . . ?
O16 Mo18 O36 82.1(2) . . ?
O16 Mo18 O58 86.8(2) . . ?
O16 Mo18 O78 160.6(3) . . ?
O36 Mo18 Mo17 88.27(15) . . ?
O51 Mo18 Mo17 47.58(19) . . ?
O51 Mo18 O16 94.4(3) . . ?
O51 Mo18 O36 84.2(2) . . ?
O51 Mo18 O58 154.3(3) . . ?
O51 Mo18 O78 85.1(3) . . ?
O55 Mo18 Mo17 103.7(3) . . ?
O55 Mo18 O16 103.8(3) . . ?
O55 Mo18 O36 167.7(3) . . ?
O55 Mo18 O51 105.9(3) . . ?
O55 Mo18 O58 98.6(3) . . ?
O55 Mo18 O78 95.0(3) . . ?
O58 Mo18 Mo17 132.98(17) . . ?
O58 Mo18 O36 70.6(2) . . ?
O78 Mo18 Mo17 132.2(2) . . ?
O78 Mo18 O36 78.6(2) . . ?
O78 Mo18 O58 85.4(3) . . ?
O6 P1 O8 111.1(3) . . ?
O6 P1 O11 112.9(4) . . ?
O6 P1 O48 108.4(3) . . ?
O8 P1 O48 108.8(3) . . ?
O11 P1 O8 107.3(3) . . ?
O11 P1 O48 108.3(3) . . ?
O6 Al2 O6 169.8(4) 2_655 . ?
O6 Al2 O49 87.0(3) 2_655 . ?
O6 Al2 O49 85.7(3) 2_655 2_655 ?
O6 Al2 O49 87.0(3) . 2_655 ?
O6 Al2 O49 85.7(3) . . ?
O19 Al2 O6 98.1(3) 2_655 2_655 ?
O19 Al2 O6 88.9(3) . 2_655 ?
O19 Al2 O6 88.9(3) 2_655 . ?
O19 Al2 O6 98.1(3) . . ?
O19 Al2 O19 93.7(5) 2_655 . ?
O19 Al2 O49 174.2(3) 2_655 . ?
O19 Al2 O49 174.2(3) . 2_655 ?
O19 Al2 O49 89.2(3) . . ?
O19 Al2 O49 89.2(3) 2_655 2_655 ?
O49 Al2 O49 88.3(4) 2_655 . ?
O35 P3 O23 107.8(3) . . ?
O36 P3 O23 108.6(3) . . ?
O36 P3 O35 109.4(3) . . ?
O53 P3 O23 110.8(3) . . ?
O53 P3 O35 112.5(4) . . ?
O53 P3 O36 107.8(3) . . ?
O61 P4 O95 105.9(4) . . ?
O82 P4 O61 109.9(4) . . ?
O82 P4 O95 107.3(4) . . ?
O83 P4 O61 114.1(4) . . ?
O83 P4 O82 111.1(4) . . ?
O83 P4 O95 108.2(4) . . ?
O69 P5 O43 110.0(4) . . ?
O69 P5 O88 111.0(4) . . ?
O86 P5 O43 103.9(4) . . ?
O86 P5 O69 110.9(4) . . ?
O86 P5 O88 111.6(4) . . ?
O88 P5 O43 109.1(4) . . ?
O40 P6 O52 108.8(4) . . ?
O63 P6 O40 111.0(4) . . ?
O63 P6 O52 110.2(4) . . ?
O76 P6 O40 111.7(4) . . ?
O76 P6 O52 104.2(4) . . ?
O76 P6 O63 110.7(4) . . ?
O32 P7 O94 106.8(4) . . ?
O45 P7 O32 109.1(4) . . ?
O45 P7 O94 106.0(4) . . ?
O81 P7 O32 115.1(4) . . ?
O81 P7 O45 111.7(4) . . ?
O81 P7 O94 107.7(4) . . ?
O56 P8 O60 112.4(4) . . ?
O56 P8 O84 106.7(4) . . ?
O60 P8 O84 106.7(4) . . ?
O1 P8 O56 112.8(4) . . ?
O1 P8 O60 109.9(4) . . ?
O1 P8 O84 108.0(4) . . ?
O24 P9 O59 110.8(4) . . ?
O78 P9 O24 109.7(4) . . ?
O78 P9 O59 108.9(4) . . ?
O3 P9 O24 111.1(4) . . ?
O3 P9 O59 104.8(4) . . ?
O3 P9 O78 111.5(4) . . ?
O70 P10 O93 110.0(4) . . ?
O70 P10 O96 107.6(4) . . ?
O87 P10 O70 112.2(4) . . ?
O87 P10 O93 112.5(4) . . ?
O87 P10 O96 108.7(4) . . ?
O93 P10 O96 105.4(4) . . ?
O19 P11 O28 114.6(4) . . ?
O19 P11 O85 111.6(4) . . ?
O19 P11 O92 108.3(4) . . ?
O28 P11 O92 105.8(4) . . ?
O85 P11 O28 109.6(4) . . ?
O85 P11 O92 106.4(4) . . ?
O14 P12 O64 108.7(3) . . ?
O30 P12 O14 109.1(3) . . ?
O30 P12 O64 107.5(3) . . ?
O72 P12 O14 107.6(3) . . ?
O72 P12 O30 111.7(3) . . ?
O72 P12 O64 112.3(4) . . ?
O5 Al1 O9 96.9(2) . . ?
O5 Al1 O10 177.0(3) . . ?
O5 Al1 O15 82.9(2) . . ?
O7 Al1 O5 95.9(3) . . ?
O7 Al1 O9 96.6(2) . . ?
O7 Al1 O10 81.3(2) . . ?
O7 Al1 O15 84.0(2) . . ?
O10 Al1 O9 84.6(2) . . ?
O10 Al1 O15 95.6(2) . . ?
O15 Al1 O9 179.4(3) . . ?
O26 Al1 O5 85.8(3) . . ?
O26 Al1 O7 176.9(3) . . ?
O26 Al1 O9 80.7(2) . . ?
O26 Al1 O10 97.0(3) . . ?
O26 Al1 O15 98.8(2) . . ?
O77 P2 O90 110.6(4) . . ?
O77 P2 O80 107.1(4) . . ?
O90 P2 O80 105.5(4) . . ?
O2 P2 O77 112.1(4) . . ?
O2 P2 O90 114.0(4) . . ?
O2 P2 O80 107.1(5) . . ?
O29 Al3 O39 86.7(3) . . ?
O53 Al3 O29 86.9(3) . . ?
O53 Al3 O39 87.2(3) . . ?
O72 Al3 O29 87.0(3) . . ?
O72 Al3 O39 86.4(3) . . ?
O72 Al3 O53 171.4(3) . . ?
O81 Al3 O29 90.6(3) . . ?
O81 Al3 O39 174.3(3) . . ?
O81 Al3 O53 97.6(3) . . ?
O81 Al3 O72 88.4(3) . . ?
O83 Al3 O29 173.6(3) . . ?
O83 Al3 O39 89.0(3) . . ?
O83 Al3 O53 88.2(3) . . ?
O83 Al3 O72 97.5(3) . . ?
O83 Al3 O81 94.0(3) . . ?
Mo3 O4 Mo11 82.9(2) . . ?
Mo8 O5 Mo13 83.6(2) . . ?
Mo8 O5 Al1 132.3(3) . . ?
Mo13 O5 Al1 133.6(3) . . ?
P1 O6 Al2 135.9(4) . . ?
Mo9 O7 Mo12 83.5(2) . . ?
Mo9 O7 Al1 132.3(3) . . ?
Mo12 O7 Al1 133.4(3) . . ?
Mo15 O8 Mo9 102.5(2) . . ?
P1 O8 Mo9 128.8(3) . . ?
P1 O8 Mo15 124.9(3) . . ?
Mo5 O9 Mo15 84.1(2) . . ?
Mo5 O9 Al1 130.8(3) . . ?
Mo15 O9 Al1 130.7(3) . . ?
Mo7 O10 Mo16 83.7(2) . . ?
Mo7 O10 Al1 131.9(3) . . ?
Mo16 O10 Al1 133.4(3) . . ?
Mo12 O11 Mo13 99.7(2) . . ?
P1 O11 Mo12 125.4(3) . . ?
P1 O11 Mo13 125.7(3) . . ?
Mo6 O12 Mo10 114.7(3) . . ?
Mo6 O12 H12 102.9 . . ?
Mo10 O12 H12 113.7 . . ?
Mo11 O13 Mo3 83.9(2) . . ?
Mo16 O14 Mo14 102.1(2) . . ?
P12 O14 Mo14 124.6(3) . . ?
P12 O14 Mo16 128.1(3) . . ?
Mo10 O15 Mo14 83.1(2) . . ?
Mo10 O15 Al1 129.7(3) . . ?
Mo14 O15 Al1 132.1(3) . . ?
Mo17 O16 Mo18 84.0(2) . . ?
Mo17 O16 Al4 130.7(3) . . ?
Mo18 O16 Al4 133.2(3) . . ?
Mo14 O17 Mo10 83.7(2) . . ?
Mo1 O18 Al4 133.3(3) . . ?
Mo2 O18 Mo1 83.3(2) . . ?
Mo2 O18 Al4 132.5(3) . . ?
P11 O19 Al2 164.9(5) . . ?
Mo1 O20 Mo2 83.4(2) . . ?
Mo9 O21 Mo15 114.7(3) . . ?
Mo9 O21 H21 91.0 . . ?
Mo15 O21 H21 129.4 . . ?
Mo8 O22 Mo5 115.7(3) . . ?
Mo11 O23 Mo1 102.7(2) . . ?
P3 O23 Mo1 128.7(4) . . ?
P3 O23 Mo11 124.2(3) . . ?
P9 O24 Mo3 133.4(4) . . ?
Mo12 O25 Mo13 115.0(3) . . ?
Mo12 O25 H25 110.7 . . ?
Mo13 O25 H25 101.2 . . ?
Mo4 O26 Mo6 83.4(2) . . ?
Mo4 O26 Al1 133.4(3) . . ?
Mo6 O26 Al1 131.1(3) . . ?
Mo5 O27 Mo15 83.9(2) . . ?
P11 O28 Mo15 129.3(4) . . ?
Mo10 O30 Mo6 102.9(2) . . ?
P12 O30 Mo6 129.2(3) . . ?
P12 O30 Mo10 124.4(3) . . ?
P7 O32 Mo11 129.2(4) . . ?
Mo14 O33 Mo16 115.4(3) . . ?
Mo14 O33 H33 102.3 . . ?
Mo16 O33 H33 111.2 . . ?
Mo13 O34 Mo8 84.3(2) . . ?
Mo17 O35 Mo2 101.0(2) . . ?
P3 O35 Mo2 124.9(3) . . ?
P3 O35 Mo17 124.7(3) . . ?
Mo18 O36 Mo3 102.5(2) . . ?
P3 O36 Mo3 125.8(3) . . ?
P3 O36 Mo18 126.9(4) . . ?
Mo4 O37 Mo6 83.9(2) . . ?
P6 O40 Mo5 132.4(4) . . ?
Mo4 O41 Mo7 114.4(3) . . ?
Mo4 O41 H41 106.1 . . ?
Mo7 O41 H41 114.0 . . ?
Mo7 O42 Mo16 84.0(2) . . ?
Mo2 O44 Mo17 115.2(3) . . ?
Mo2 O44 H44 102.7 . . ?
Mo17 O44 H44 110.9 . . ?
P7 O45 Mo1 124.2(4) . . ?
Mo12 O46 Mo9 83.3(2) . . ?
Mo8 O48 Mo5 101.9(2) . . ?
P1 O48 Mo5 124.8(4) . . ?
P1 O48 Mo8 127.6(4) . . ?
Mo17 O51 Mo18 84.5(2) . . ?
P6 O52 H52 109.5 . . ?
P3 O53 Al3 134.9(4) . . ?
Mo1 O54 Mo11 113.1(3) . . ?
Mo1 O54 H54 105.0 . . ?
Mo11 O54 H54 107.0 . . ?
P8 O56 Mo4 137.7(4) . . ?
Mo3 O58 Mo18 114.8(3) . . ?
Mo3 O58 H58 98.0 . . ?
Mo18 O58 H58 126.1 . . ?
P9 O59 H59 109.5 . . ?
P8 O60 Mo7 137.2(4) . . ?
P4 O61 Mo10 129.4(4) . . ?
P6 O63 Mo8 133.4(4) . . ?
Mo7 O64 Mo4 101.1(2) . . ?
P12 O64 Mo4 124.8(4) . . ?
P12 O64 Mo7 124.4(3) . . ?
P5 O69 Mo14 133.6(4) . . ?
P10 O70 Mo12 136.2(4) . . ?
P12 O72 Al3 134.9(4) . . ?
P2 O77 Mo2 135.8(4) . . ?
P9 O78 Mo18 133.5(4) . . ?
P7 O81 Al3 165.7(5) . . ?
P4 O82 Mo6 126.2(4) . . ?
P4 O83 Al3 166.2(5) . . ?
P8 O84 H84 109.5 . . ?
P11 O85 Mo9 125.1(4) . . ?
P10 O87 Mo13 135.5(4) . . ?
P5 O88 Mo16 131.5(4) . . ?
P2 O90 Mo17 134.7(4) . . ?
P11 O92 H92 109.5 . . ?
P10 O93 H93 109.5 . . ?
P7 O94 H94 109.5 . . ?
P4 O95 H95 109.5 . . ?
P10 O96 H96 109.5 . . ?
P2 O80 H80 109.5 . . ?
O16 Al4 O16 180.0(5) 7_566 . ?
O18 Al4 O16 98.7(2) . . ?
O18 Al4 O16 81.3(2) . 7_566 ?
O18 Al4 O16 98.7(2) 7_566 7_566 ?
O18 Al4 O16 81.3(2) 7_566 . ?
O18 Al4 O18 180.00(14) . 7_566 ?
C11 N1 H1 118.6 . . ?
C11 N1 C10 122.8(10) . . ?
C10 N1 H1 118.6 . . ?
C1 N2 H2 118.1 . . ?
C1 N2 C5 123.8(9) . . ?
C5 N2 H2 118.1 . . ?
C34 N6 H6 119.0 . . ?
C34 N6 C36 121.9(9) . . ?
C36 N6 H6 119.0 . . ?
C35 C32 C31 118.5(9) . . ?
C35 C32 C33 118.8(9) . . ?
C33 C32 C31 122.6(9) . . ?
C25 N5 H5 118.6 . . ?
C25 N5 C29 122.8(10) . . ?
C29 N5 H5 118.6 . . ?
C32 C31 H31 116.3 . . ?
C30 C31 C32 127.5(9) . . ?
C30 C31 H31 116.3 . . ?
C32 C35 H35 120.1 . . ?
C36 C35 C32 119.8(10) . . ?
C36 C35 H35 120.1 . . ?
C23 N4 H4 119.0 . . ?
C22 N4 H4 119.0 . . ?
C22 N4 C23 121.9(11) . . ?
C60 N10 H10 119.1 . . ?
C59 N10 H10 119.1 . . ?
C59 N10 C60 121.9(10) . . ?
N6 C34 H34 119.5 . . ?
N6 C34 C33 121.0(10) . . ?
C33 C34 H34 119.5 . . ?
N6 C36 C35 120.1(11) . . ?
N6 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C12 C8 C7 122.6(10) . . ?
C9 C8 C7 119.9(10) . . ?
C9 C8 C12 117.5(10) . . ?
C32 C33 H33A 120.8 . . ?
C34 C33 C32 118.3(10) . . ?
C34 C33 H33A 120.8 . . ?
N2 C1 C2 119.4(10) . . ?
C31 C30 H30 117.8 . . ?
C31 C30 C27 124.4(10) . . ?
C27 C30 H30 117.8 . . ?
C8 C7 H7A 118.1 . . ?
C6 C7 C8 123.9(10) . . ?
C6 C7 H7A 118.1 . . ?
C7 C6 H6A 116.7 . . ?
C7 C6 C3 126.6(10) . . ?
C3 C6 H6A 116.7 . . ?
C5 C4 H4A 120.3 . . ?
C5 C4 C3 119.4(10) . . ?
C3 C4 H4A 120.3 . . ?
C28 C27 C30 122.7(10) . . ?
C26 C27 C30 119.9(10) . . ?
C26 C27 C28 117.2(10) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(11) . . ?
C29 C28 H28 119.6 . . ?
N2 C5 C4 119.1(10) . . ?
N2 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C20 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C20 121.5(11) . . ?
C1 C2 H2A 120.5 . . ?
C1 C2 C3 119.0(10) . . ?
C3 C2 H2A 120.5 . . ?
C56 C57 C55 119.3(10) . . ?
C56 C57 C58 117.9(10) . . ?
C58 C57 C55 122.8(10) . . ?
N1 C11 H11 120.3 . . ?
N1 C11 C12 119.3(11) . . ?
C12 C11 H11 120.3 . . ?
C57 C56 H56 119.8 . . ?
C60 C56 C57 120.5(11) . . ?
C60 C56 H56 119.8 . . ?
C24 C20 C21 116.6(11) . . ?
C24 C20 C19 122.8(11) . . ?
C21 C20 C19 120.6(11) . . ?
C4 C3 C6 117.8(9) . . ?
C4 C3 C2 119.3(9) . . ?
C2 C3 C6 123.0(10) . . ?
C57 C55 H55 117.8 . . ?
C54 C55 C57 124.3(11) . . ?
C54 C55 H55 117.8 . . ?
N4 C23 C24 119.8(11) . . ?
N4 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C13 N3 H3 120.0 . . ?
C13 N3 C17 120.0(13) . . ?
C17 N3 H3 120.0 . . ?
C8 C12 H12A 119.7 . . ?
C11 C12 C8 120.6(12) . . ?
C11 C12 H12A 119.7 . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 C8 120.5(11) . . ?
C10 C9 H9A 119.8 . . ?
N5 C25 H25A 120.3 . . ?
N5 C25 C26 119.3(11) . . ?
C26 C25 H25A 120.3 . . ?
C53 C51 C54 123.4(12) . . ?
C53 C51 C50 118.2(11) . . ?
C50 C51 C54 118.4(11) . . ?
C51 C53 H53 119.7 . . ?
C51 C53 C52 120.5(12) . . ?
C52 C53 H53 119.7 . . ?
C19 C18 H18 117.9 . . ?
C19 C18 C15 124.2(12) . . ?
C15 C18 H18 117.9 . . ?
N5 C29 C28 119.3(10) . . ?
N5 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C57 C58 H58A 120.3 . . ?
C59 C58 C57 119.4(11) . . ?
C59 C58 H58A 120.3 . . ?
N1 C10 C9 119.2(11) . . ?
N1 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
N10 C60 C56 119.6(12) . . ?
N10 C60 H60 120.2 . . ?
C56 C60 H60 120.2 . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 C20 120.7(11) . . ?
C22 C21 H21A 119.6 . . ?
C52 N9 H9 118.7 . . ?
C52 N9 C49 122.5(11) . . ?
C49 N9 H9 118.7 . . ?
N10 C59 C58 120.6(11) . . ?
N10 C59 H59A 119.7 . . ?
C58 C59 H59A 119.7 . . ?
C20 C19 H19 117.2 . . ?
C18 C19 C20 125.5(11) . . ?
C18 C19 H19 117.2 . . ?
C47 N8 H8 120.9 . . ?
C45 N8 H8 120.9 . . ?
C45 N8 C47 118.3(16) . . ?
C55 C54 C51 122.9(11) . . ?
C55 C54 H54A 118.5 . . ?
C51 C54 H54A 118.5 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.5(11) . . ?
C25 C26 H26 119.7 . . ?
C63 N11 H11A 118.9 . . ?
C62 N11 H11A 118.9 . . ?
C62 N11 C63 122.1(15) . . ?
C44 C46 H46 117.6 . . ?
C45 C46 H46 117.6 . . ?
C45 C46 C44 124.8(15) . . ?
N8 C47 H47 119.2 . . ?
C48 C47 N8 121.6(15) . . ?
C48 C47 H47 119.2 . . ?
C16 C15 C18 120.0(12) . . ?
C16 C15 C14 117.8(14) . . ?
C14 C15 C18 122.2(13) . . ?
N4 C22 C21 119.4(12) . . ?
N4 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C46 C44 C43 119.9(15) . . ?
C48 C44 C46 115.3(18) . . ?
C48 C44 C43 124.8(15) . . ?
C64 C65 C66 116.2(18) . . ?
C61 C65 C64 120.4(17) . . ?
C61 C65 C66 123.0(18) . . ?
C53 C52 H52A 120.5 . . ?
N9 C52 C53 118.9(12) . . ?
N9 C52 H52A 120.5 . . ?
C65 C64 H64 120.5 . . ?
C63 C64 C65 119.1(18) . . ?
C63 C64 H64 120.5 . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C41 C40 C39 118.9(16) . . ?
C47 C48 C44 122.1(17) . . ?
C47 C48 H48 118.9 . . ?
C44 C48 H48 118.9 . . ?
C40 C39 C38 118.0(18) . . ?
C40 C39 C42 123.1(16) . . ?
C38 C39 C42 118.9(15) . . ?
C41 N7 H7 119.3 . . ?
C37 N7 H7 119.3 . . ?
C37 N7 C41 121.4(18) . . ?
C44 C43 H43 117.8 . . ?
C42 C43 C44 124.4(16) . . ?
C42 C43 H43 117.8 . . ?
N8 C45 C46 117.9(14) . . ?
N8 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
C39 C38 H38 120.3 . . ?
C37 C38 C39 119.4(16) . . ?
C37 C38 H38 120.3 . . ?
N11 C63 H63 120.3 . . ?
C64 C63 N11 119.4(17) . . ?
C64 C63 H63 120.3 . . ?
N3 C13 H13 119.7 . . ?
N3 C13 C14 120.7(14) . . ?
C14 C13 H13 119.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(14) . . ?
C17 C16 H16 120.2 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.2(15) . . ?
C13 C14 H14 119.4 . . ?
N9 C49 H49 119.8 . . ?
N9 C49 C50 120.5(14) . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 119.3(14) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C39 C42 H42 117.7 . . ?
C43 C42 C39 124.7(16) . . ?
C43 C42 H42 117.7 . . ?
C40 C41 H41A 119.7 . . ?
N7 C41 C40 120.5(16) . . ?
N7 C41 H41A 119.7 . . ?
N7 C37 C38 121.6(19) . . ?
N7 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
N11 C62 H62 120.3 . . ?
N11 C62 C61 119.5(17) . . ?
C61 C62 H62 120.3 . . ?
C65 C66 H66 116.8 . . ?
C66 C66 C65 126(3) 5_686 . ?
C66 C66 H66 116.8 5_686 . ?
C65 C61 C62 119.4(18) . . ?
C65 C61 H61 120.3 . . ?
C62 C61 H61 120.3 . . ?
N3 C17 C16 120.7(15) . . ?
N3 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
