# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_gy12_sqd
_database_code_depnum_ccdc_archive 'CCDC 1830449'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H72 Mo6 N2 O19'
_chemical_formula_weight         1364.55

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.6079(6)
_cell_length_b                   22.4450(9)
_cell_length_c                   18.6367(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.1680(10)
_cell_angle_gamma                90
_cell_volume                     5090.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9362
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.37

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_F_000             2728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.499
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81805
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.264
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11691
_reflns_number_gt                8444
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+14.5199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11691
_refine_ls_number_parameters     532
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.84437(5) 0.16806(2) 0.29834(3) 0.04201(15) Uani 1 1 d . . . . .
Mo2 Mo 1.00472(4) 0.05352(2) 0.29326(3) 0.03934(14) Uani 1 1 d . . . . .
Mo3 Mo 0.74075(4) 0.03389(2) 0.26882(3) 0.04122(15) Uani 1 1 d . . . . .
Mo4 Mo 0.69030(4) 0.13147(2) 0.13339(3) 0.03794(14) Uani 1 1 d . . . . .
Mo5 Mo 0.95425(5) 0.15197(3) 0.15876(3) 0.04440(15) Uani 1 1 d . . . . .
Mo6 Mo 0.85058(6) 0.01748(3) 0.12889(3) 0.05075(17) Uani 1 1 d . . . . .
O1 O 0.8068(4) 0.17259(18) 0.1045(2) 0.0431(10) Uani 1 1 d . . . . .
O2 O 0.8477(3) 0.09240(15) 0.21355(19) 0.0292(8) Uani 1 1 d . . . . .
O3 O 0.8877(3) 0.01228(17) 0.3229(2) 0.0378(9) Uani 1 1 d . . . . .
O4 O 0.5769(4) 0.1610(2) 0.0757(3) 0.0566(13) Uani 1 1 d . . . . .
O5 O 0.7182(3) 0.18510(17) 0.2173(2) 0.0415(10) Uani 1 1 d . . . . .
O6 O 0.9321(4) 0.20118(19) 0.2379(2) 0.0473(11) Uani 1 1 d . . . . .
O7 O 0.7229(4) 0.0639(2) 0.0796(2) 0.0509(12) Uani 1 1 d . . . . .
O8 O 0.6331(3) 0.07677(19) 0.1928(3) 0.0487(11) Uani 1 1 d . . . . .
O9 O 0.9719(3) 0.12111(19) 0.3470(2) 0.0443(10) Uani 1 1 d . . . . .
O10 O 1.0613(3) 0.1089(2) 0.2339(3) 0.0523(12) Uani 1 1 d . . . . .
O11 O 0.7576(4) 0.10548(19) 0.3262(2) 0.0447(10) Uani 1 1 d . . . . .
O12 O 0.9772(4) 0.0000(2) 0.2102(2) 0.0503(11) Uani 1 1 d . . . . .
O13 O 1.0321(5) 0.1954(3) 0.1197(3) 0.0743(16) Uani 1 1 d . . . . .
O14 O 0.7627(4) -0.01534(18) 0.1892(2) 0.0506(12) Uani 1 1 d . . . . .
O15 O 1.1195(4) 0.0263(2) 0.3517(3) 0.0635(14) Uani 1 1 d . . . . .
O16 O 0.8441(5) 0.2217(2) 0.3611(3) 0.0729(16) Uani 1 1 d . . . . .
O17 O 0.9378(4) 0.0799(2) 0.1010(2) 0.0567(13) Uani 1 1 d . . . . .
O18 O 0.8510(6) -0.0370(2) 0.0668(3) 0.085(2) Uani 1 1 d . . . . .
O19 O 0.6603(4) -0.0090(2) 0.3074(3) 0.0644(15) Uani 1 1 d . . . . .
N1 N 0.6808(4) 0.9710(3) 0.8453(3) 0.0476(13) Uani 1 1 d . . . . .
N2 N 0.6664(5) 0.3436(2) 0.0704(3) 0.0519(15) Uani 1 1 d . . . . .
C1 C 0.5830(6) 0.3934(3) 0.0407(4) 0.0526(18) Uani 1 1 d . . . . .
H1A H 0.601183 0.427033 0.074402 0.063 Uiso 1 1 calc R U . . .
H1B H 0.592380 0.406209 -0.006940 0.063 Uiso 1 1 calc R U . . .
C2 C 0.6101(5) 0.9947(3) 0.8942(4) 0.0485(16) Uani 1 1 d . . . . .
H2A H 0.556899 0.964351 0.897542 0.058 Uiso 1 1 calc R U . . .
H2B H 0.657086 1.000901 0.943922 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7467(5) 0.9187(3) 0.8854(4) 0.0537(18) Uani 1 1 d . . . . .
H3A H 0.790370 0.932651 0.933277 0.064 Uiso 1 1 calc R U . . .
H3B H 0.797428 0.906279 0.857085 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4788(6) 1.0692(4) 0.9191(4) 0.060(2) Uani 1 1 d . . . . .
H4A H 0.525171 1.073648 0.969278 0.072 Uiso 1 1 calc R U . . .
H4B H 0.427082 1.037261 0.919646 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6543(6) 0.2928(3) 0.0149(4) 0.0560(19) Uani 1 1 d . . . . .
H5A H 0.694593 0.258695 0.040187 0.067 Uiso 1 1 calc R U . . .
H5B H 0.577329 0.281637 -0.000890 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4630(6) 0.3786(3) 0.0307(4) 0.0567(18) Uani 1 1 d . . . . .
H6A H 0.440857 0.347639 -0.006501 0.068 Uiso 1 1 calc R U . . .
H6B H 0.452034 0.363809 0.077180 0.068 Uiso 1 1 calc R U . . .
C7 C 0.8283(6) 1.0503(4) 0.8981(4) 0.061(2) Uani 1 1 d . . . . .
H7A H 0.885044 1.023579 0.925572 0.073 Uiso 1 1 calc R U . . .
H7B H 0.783455 1.062275 0.930729 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6934(6) 0.3055(3) -0.0537(4) 0.0556(18) Uani 1 1 d . . . . .
H8A H 0.772083 0.312515 -0.039495 0.067 Uiso 1 1 calc R U . . .
H8B H 0.657576 0.341071 -0.078102 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5493(6) 1.0517(4) 0.8688(4) 0.0583(19) Uani 1 1 d . . . . .
H9A H 0.601608 1.083200 0.868224 0.070 Uiso 1 1 calc R U . . .
H9B H 0.503396 1.046632 0.818585 0.070 Uiso 1 1 calc R U . . .
C10 C 0.6440(7) 0.3159(3) 0.1402(4) 0.064(2) Uani 1 1 d . . . . .
H10A H 0.699171 0.285543 0.158722 0.077 Uiso 1 1 calc R U . . .
H10B H 0.573223 0.296020 0.125835 0.077 Uiso 1 1 calc R U . . .
C11 C 0.3937(7) 0.4334(4) 0.0068(4) 0.067(2) Uani 1 1 d . . . . .
H11A H 0.399414 0.445375 -0.042053 0.080 Uiso 1 1 calc R U . . .
H11B H 0.422387 0.465549 0.041122 0.080 Uiso 1 1 calc R U . . .
C12 C 0.7788(7) 0.3721(3) 0.0865(5) 0.069(2) Uani 1 1 d . . . . .
H12A H 0.781133 0.404505 0.121247 0.083 Uiso 1 1 calc R U . . .
H12B H 0.787682 0.389282 0.040663 0.083 Uiso 1 1 calc R U . . .
C13 C 0.6047(6) 0.9517(4) 0.7712(4) 0.059(2) Uani 1 1 d . . . . .
H13A H 0.551894 0.923569 0.781153 0.071 Uiso 1 1 calc R U . . .
H13B H 0.563974 0.986348 0.747873 0.071 Uiso 1 1 calc R U . . .
C14 C 0.9455(8) 1.1416(4) 0.9357(5) 0.078(3) Uani 1 1 d . . . . .
H14A H 0.976207 1.175140 0.916228 0.117 Uiso 1 1 calc R U . . .
H14B H 0.898389 1.155447 0.965155 0.117 Uiso 1 1 calc R U . . .
H14C H 1.003669 1.117997 0.966012 0.117 Uiso 1 1 calc R U . . .
C15 C 0.8811(7) 1.1050(4) 0.8735(4) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.928978 1.092155 0.843390 0.079 Uiso 1 1 calc R U . . .
H15B H 0.823808 1.129566 0.842534 0.079 Uiso 1 1 calc R U . . .
C16 C 0.7574(6) 1.0182(4) 0.8307(4) 0.0560(18) Uani 1 1 d . . . . .
H16A H 0.713811 1.047777 0.797935 0.067 Uiso 1 1 calc R U . . .
H16B H 0.805681 0.999852 0.804237 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6435(9) 0.3589(3) 0.2043(4) 0.080(3) Uani 1 1 d . . . . .
H17A H 0.713805 0.379134 0.219359 0.095 Uiso 1 1 calc R U . . .
H17B H 0.586970 0.388776 0.187123 0.095 Uiso 1 1 calc R U . . .
C18 C 0.4155(8) 1.1263(4) 0.8964(5) 0.083(3) Uani 1 1 d . . . . .
H18A H 0.372380 1.134884 0.930637 0.124 Uiso 1 1 calc R U . . .
H18B H 0.466073 1.158388 0.896903 0.124 Uiso 1 1 calc R U . . .
H18C H 0.367900 1.121970 0.847228 0.124 Uiso 1 1 calc R U . . .
C19 C 0.6824(7) 0.8643(4) 0.8983(6) 0.077(2) Uani 1 1 d . . . . .
H19A H 0.622975 0.876923 0.919064 0.092 Uiso 1 1 calc R U . . .
H19B H 0.650060 0.845033 0.851092 0.092 Uiso 1 1 calc R U . . .
C20 C 0.6589(8) 0.9235(5) 0.7162(5) 0.093(3) Uani 1 1 d . . . . .
H20A H 0.677650 0.882401 0.729885 0.112 Uiso 1 1 calc R U . . .
H20B H 0.725844 0.944775 0.716173 0.112 Uiso 1 1 calc R U . . .
C21 C 0.2741(8) 0.4237(5) 0.0040(6) 0.095(3) Uani 1 1 d . . . . .
H21A H 0.233892 0.459800 -0.011487 0.143 Uiso 1 1 calc R U . . .
H21B H 0.244792 0.392459 -0.030713 0.143 Uiso 1 1 calc R U . . .
H21C H 0.267769 0.412636 0.052475 0.143 Uiso 1 1 calc R U . . .
C22 C 0.6670(7) 0.2528(4) -0.1069(5) 0.070(2) Uani 1 1 d . . . . .
H22A H 0.587822 0.248317 -0.123826 0.084 Uiso 1 1 calc R U . . .
H22B H 0.696608 0.216845 -0.080313 0.084 Uiso 1 1 calc R U . . .
C23 C 0.7132(9) 0.2597(5) -0.1743(5) 0.095(3) Uani 1 1 d . . . . .
H23A H 0.694111 0.225316 -0.205779 0.142 Uiso 1 1 calc R U . . .
H23B H 0.682943 0.294711 -0.201607 0.142 Uiso 1 1 calc R U . . .
H23C H 0.791770 0.263227 -0.158077 0.142 Uiso 1 1 calc R U . . .
C24 C 0.6227(10) 0.3268(4) 0.2695(5) 0.090(3) Uani 1 1 d . . . . .
H24A H 0.679749 0.297157 0.286301 0.108 Uiso 1 1 calc R U . . .
H24B H 0.628337 0.355133 0.309685 0.108 Uiso 1 1 calc R U . . .
C25 C 0.7533(8) 0.8205(4) 0.9500(6) 0.092(3) Uani 1 1 d . . . . .
H25A H 0.816548 0.811180 0.931593 0.110 Uiso 1 1 calc R U . . .
H25B H 0.780027 0.838929 0.998461 0.110 Uiso 1 1 calc R U . . .
C27 C 0.8762(8) 0.3311(5) 0.1181(6) 0.102(4) Uani 1 1 d . . . . .
H27A H 0.871906 0.295544 0.087910 0.122 Uiso 1 1 calc R U . . .
H27B H 0.878465 0.319398 0.168591 0.122 Uiso 1 1 calc R U . . .
C28 C 0.6963(10) 0.7644(5) 0.9586(7) 0.119(4) Uani 1 1 d . . . . .
H28A H 0.746192 0.738495 0.992252 0.179 Uiso 1 1 calc R U . . .
H28B H 0.634597 0.773092 0.978018 0.179 Uiso 1 1 calc R U . . .
H28C H 0.671151 0.745318 0.911090 0.179 Uiso 1 1 calc R U . . .
C29 C 0.9826(10) 0.3699(8) 0.1163(12) 0.192(9) Uani 1 1 d D . . . .
H29A H 0.994546 0.368212 0.067026 0.230 Uiso 1 1 calc R U . . .
H29B H 0.970735 0.411147 0.127537 0.230 Uiso 1 1 calc R U . . .
C30 C 0.5150(14) 0.2972(7) 0.2544(8) 0.159(7) Uani 1 1 d . . . . .
H30A H 0.507620 0.277701 0.298682 0.239 Uiso 1 1 calc R U . . .
H30B H 0.457746 0.326350 0.239035 0.239 Uiso 1 1 calc R U . . .
H30C H 0.509225 0.268298 0.215621 0.239 Uiso 1 1 calc R U . . .
C39 C 0.5673(16) 0.9267(11) 0.6285(12) 0.239(16) Uani 1 1 d D . . . .
H39A H 0.516319 0.959919 0.621617 0.286 Uiso 1 1 calc R U . . .
H39B H 0.601594 0.923730 0.587761 0.286 Uiso 1 1 calc R U . . .
C40 C 1.0812(19) 0.3465(12) 0.1718(15) 0.354(19) Uani 1 1 d D . . . .
H40A H 1.144266 0.369947 0.170225 0.531 Uiso 1 1 calc R U . . .
H40B H 1.069639 0.348628 0.220594 0.531 Uiso 1 1 calc R U . . .
H40C H 1.093401 0.305782 0.160207 0.531 Uiso 1 1 calc R U . . .
C41 C 0.521(2) 0.8685(10) 0.6485(10) 0.30(2) Uani 1 1 d D . . . .
H41A H 0.461889 0.855686 0.607783 0.448 Uiso 1 1 calc R U . . .
H41B H 0.577916 0.838805 0.658704 0.448 Uiso 1 1 calc R U . . .
H41C H 0.494507 0.874203 0.691819 0.448 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O16 1.680(5) . ?
Mo1 O6 1.922(4) . ?
Mo1 O5 1.924(4) . ?
Mo1 O11 1.933(4) . ?
Mo1 O9 1.937(4) . ?
Mo1 O2 2.327(4) . ?
Mo2 O15 1.682(4) . ?
Mo2 O12 1.918(4) . ?
Mo2 O9 1.921(4) . ?
Mo2 O10 1.922(4) . ?
Mo2 O3 1.940(4) . ?
Mo2 O2 2.313(3) . ?
Mo3 O19 1.690(4) . ?
Mo3 O11 1.911(4) . ?
Mo3 O3 1.925(4) . ?
Mo3 O14 1.928(5) . ?
Mo3 O8 1.941(4) . ?
Mo3 O2 2.308(4) . ?
Mo4 O4 1.684(4) . ?
Mo4 O8 1.916(4) . ?
Mo4 O7 1.920(5) . ?
Mo4 O1 1.926(4) . ?
Mo4 O5 1.931(4) . ?
Mo4 O2 2.321(3) . ?
Mo5 O13 1.678(5) . ?
Mo5 O6 1.921(5) . ?
Mo5 O17 1.925(5) . ?
Mo5 O1 1.926(4) . ?
Mo5 O10 1.931(4) . ?
Mo5 O2 2.314(4) . ?
Mo6 O18 1.685(5) . ?
Mo6 O14 1.919(5) . ?
Mo6 O12 1.932(4) . ?
Mo6 O17 1.933(5) . ?
Mo6 O7 1.936(4) . ?
Mo6 O2 2.313(4) . ?
N1 C16 1.506(9) . ?
N1 C3 1.516(9) . ?
N1 C13 1.524(8) . ?
N1 C2 1.528(8) . ?
N2 C12 1.512(10) . ?
N2 C5 1.520(8) . ?
N2 C10 1.532(9) . ?
N2 C1 1.536(8) . ?
C1 C6 1.512(10) . ?
C2 C9 1.501(10) . ?
C3 C19 1.520(11) . ?
C4 C9 1.502(10) . ?
C4 C18 1.511(11) . ?
C5 C8 1.512(10) . ?
C6 C11 1.506(10) . ?
C7 C16 1.519(10) . ?
C7 C15 1.524(10) . ?
C8 C22 1.523(10) . ?
C10 C17 1.537(10) . ?
C11 C21 1.511(12) . ?
C12 C27 1.525(12) . ?
C13 C20 1.511(11) . ?
C14 C15 1.477(11) . ?
C17 C24 1.494(12) . ?
C19 C25 1.498(12) . ?
C20 C39 1.74(2) . ?
C22 C23 1.526(13) . ?
C24 C30 1.472(16) . ?
C25 C28 1.478(13) . ?
C27 C29 1.606(18) . ?
C29 C40 1.488(10) . ?
C39 C41 1.516(10) . ?

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
O16 Mo1 O6 103.7(2) . . ?
O16 Mo1 O5 104.6(2) . . ?
O6 Mo1 O5 86.99(18) . . ?
O16 Mo1 O11 103.3(2) . . ?
O6 Mo1 O11 153.01(18) . . ?
O5 Mo1 O11 86.90(18) . . ?
O16 Mo1 O9 102.5(2) . . ?
O6 Mo1 O9 87.13(19) . . ?
O5 Mo1 O9 152.84(17) . . ?
O11 Mo1 O9 86.42(18) . . ?
O16 Mo1 O2 178.6(2) . . ?
O6 Mo1 O2 76.67(16) . . ?
O5 Mo1 O2 76.69(15) . . ?
O11 Mo1 O2 76.34(15) . . ?
O9 Mo1 O2 76.15(15) . . ?
O15 Mo2 O12 103.8(2) . . ?
O15 Mo2 O9 102.5(2) . . ?
O12 Mo2 O9 153.74(17) . . ?
O15 Mo2 O10 102.8(2) . . ?
O12 Mo2 O10 87.5(2) . . ?
O9 Mo2 O10 87.3(2) . . ?
O15 Mo2 O3 103.4(2) . . ?
O12 Mo2 O3 86.59(19) . . ?
O9 Mo2 O3 86.84(18) . . ?
O10 Mo2 O3 153.77(17) . . ?
O15 Mo2 O2 179.1(2) . . ?
O12 Mo2 O2 76.95(15) . . ?
O9 Mo2 O2 76.80(15) . . ?
O10 Mo2 O2 76.74(16) . . ?
O3 Mo2 O2 77.03(14) . . ?
O19 Mo3 O11 103.5(2) . . ?
O19 Mo3 O3 103.7(2) . . ?
O11 Mo3 O3 88.16(18) . . ?
O19 Mo3 O14 102.9(2) . . ?
O11 Mo3 O14 153.56(19) . . ?
O3 Mo3 O14 86.90(18) . . ?
O19 Mo3 O8 102.1(2) . . ?
O11 Mo3 O8 86.89(19) . . ?
O3 Mo3 O8 154.16(18) . . ?
O14 Mo3 O8 86.34(19) . . ?
O19 Mo3 O2 178.7(2) . . ?
O11 Mo3 O2 77.21(15) . . ?
O3 Mo3 O2 77.44(14) . . ?
O14 Mo3 O2 76.36(16) . . ?
O8 Mo3 O2 76.73(15) . . ?
O4 Mo4 O8 103.7(2) . . ?
O4 Mo4 O7 103.9(2) . . ?
O8 Mo4 O7 87.7(2) . . ?
O4 Mo4 O1 102.4(2) . . ?
O8 Mo4 O1 153.91(17) . . ?
O7 Mo4 O1 87.1(2) . . ?
O4 Mo4 O5 102.5(2) . . ?
O8 Mo4 O5 87.03(19) . . ?
O7 Mo4 O5 153.66(17) . . ?
O1 Mo4 O5 86.37(18) . . ?
O4 Mo4 O2 179.0(2) . . ?
O8 Mo4 O2 76.90(15) . . ?
O7 Mo4 O2 76.95(15) . . ?
O1 Mo4 O2 77.02(15) . . ?
O5 Mo4 O2 76.72(15) . . ?
O13 Mo5 O6 102.6(3) . . ?
O13 Mo5 O17 103.6(3) . . ?
O6 Mo5 O17 153.76(19) . . ?
O13 Mo5 O1 103.1(2) . . ?
O6 Mo5 O1 87.19(19) . . ?
O17 Mo5 O1 87.7(2) . . ?
O13 Mo5 O10 103.2(2) . . ?
O6 Mo5 O10 86.9(2) . . ?
O17 Mo5 O10 86.4(2) . . ?
O1 Mo5 O10 153.73(18) . . ?
O13 Mo5 O2 179.5(2) . . ?
O6 Mo5 O2 77.02(15) . . ?
O17 Mo5 O2 76.75(17) . . ?
O1 Mo5 O2 77.18(15) . . ?
O10 Mo5 O2 76.55(15) . . ?
O18 Mo6 O14 103.3(3) . . ?
O18 Mo6 O12 104.0(2) . . ?
O14 Mo6 O12 87.02(19) . . ?
O18 Mo6 O17 103.7(3) . . ?
O14 Mo6 O17 153.03(19) . . ?
O12 Mo6 O17 86.9(2) . . ?
O18 Mo6 O7 102.5(2) . . ?
O14 Mo6 O7 87.0(2) . . ?
O12 Mo6 O7 153.55(18) . . ?
O17 Mo6 O7 86.8(2) . . ?
O18 Mo6 O2 179.3(3) . . ?
O14 Mo6 O2 76.41(15) . . ?
O12 Mo6 O2 76.70(15) . . ?
O17 Mo6 O2 76.63(17) . . ?
O7 Mo6 O2 76.86(15) . . ?
Mo5 O1 Mo4 116.09(19) . . ?
Mo3 O2 Mo6 90.35(12) . . ?
Mo3 O2 Mo2 90.03(12) . . ?
Mo6 O2 Mo2 90.00(12) . . ?
Mo3 O2 Mo5 179.37(18) . . ?
Mo6 O2 Mo5 90.24(13) . . ?
Mo2 O2 Mo5 90.17(13) . . ?
Mo3 O2 Mo4 90.09(13) . . ?
Mo6 O2 Mo4 89.94(12) . . ?
Mo2 O2 Mo4 179.9(2) . . ?
Mo5 O2 Mo4 89.71(12) . . ?
Mo3 O2 Mo1 89.77(13) . . ?
Mo6 O2 Mo1 179.76(19) . . ?
Mo2 O2 Mo1 90.20(12) . . ?
Mo5 O2 Mo1 89.63(12) . . ?
Mo4 O2 Mo1 89.85(12) . . ?
Mo3 O3 Mo2 115.49(19) . . ?
Mo1 O5 Mo4 116.7(2) . . ?
Mo5 O6 Mo1 116.7(2) . . ?
Mo4 O7 Mo6 116.2(2) . . ?
Mo4 O8 Mo3 116.3(2) . . ?
Mo2 O9 Mo1 116.8(2) . . ?
Mo2 O10 Mo5 116.5(2) . . ?
Mo3 O11 Mo1 116.7(2) . . ?
Mo2 O12 Mo6 116.3(2) . . ?
Mo6 O14 Mo3 116.9(2) . . ?
Mo5 O17 Mo6 116.4(2) . . ?
C16 N1 C3 109.8(5) . . ?
C16 N1 C13 108.5(5) . . ?
C3 N1 C13 111.1(6) . . ?
C16 N1 C2 111.3(5) . . ?
C3 N1 C2 107.9(5) . . ?
C13 N1 C2 108.2(5) . . ?
C12 N2 C5 111.9(6) . . ?
C12 N2 C10 112.0(6) . . ?
C5 N2 C10 105.4(5) . . ?
C12 N2 C1 106.3(5) . . ?
C5 N2 C1 111.3(5) . . ?
C10 N2 C1 109.9(6) . . ?
C6 C1 N2 116.9(5) . . ?
C9 C2 N1 116.0(6) . . ?
N1 C3 C19 116.9(6) . . ?
C9 C4 C18 113.7(7) . . ?
C8 C5 N2 115.9(6) . . ?
C11 C6 C1 109.9(6) . . ?
C16 C7 C15 110.0(6) . . ?
C5 C8 C22 109.8(6) . . ?
C4 C9 C2 111.3(7) . . ?
N2 C10 C17 116.3(6) . . ?
C6 C11 C21 112.9(8) . . ?
N2 C12 C27 116.1(7) . . ?
C20 C13 N1 116.4(6) . . ?
C14 C15 C7 114.0(7) . . ?
N1 C16 C7 116.8(6) . . ?
C24 C17 C10 111.5(7) . . ?
C25 C19 C3 112.1(7) . . ?
C13 C20 C39 108.2(9) . . ?
C8 C22 C23 113.1(8) . . ?
C30 C24 C17 114.3(10) . . ?
C28 C25 C19 113.8(9) . . ?
C12 C27 C29 105.0(9) . . ?
C40 C29 C27 110.2(18) . . ?
C41 C39 C20 86.3(19) . . ?

_refine_diff_density_max         0.922
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.189



# start Validation Reply Form
_vrf_PLAT230_gy12_sqd            
;
PROBLEM: Hirshfeld Test Diff for   C39      --C41       .        7.3 s.u.  
RESPONSE: It is due to the disorder.
;
_vrf_PLAT242_gy12_sqd            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C20 Check 
RESPONSE: It is due to the disorder.
;
# end Validation Reply Form
