# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2051212'
loop_
_audit_author_name
_audit_author_address
'John Fielden'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_shelxl              
;
PROBLEM: Check Calcd Positive Residual Density on     Mo2       2.48 eA-3  
RESPONSE: This problem originates from unresovled twinning.  
Twin data reduction, and twin refinement were not successful and this was the
best sample obtained from multiple crystallisation attempts, no other produced
a solvable dataset. Based on our synthetic procedure and elemental analysis 
data there is no reason to doubt the identity of the atoms in question.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C6 H4 Mo12 N2 O36, 4(C16 H36 N), 2(C2 H3 N)
;
_chemical_formula_sum            'C74 H154 Mo12 N8 O36'
_chemical_formula_weight         2883.32

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.5075(4)
_cell_length_b                   12.0506(6)
_cell_length_c                   19.3113(10)
_cell_angle_alpha                76.208(5)
_cell_angle_beta                 84.833(4)
_cell_angle_gamma                85.902(3)
_cell_volume                     2586.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5136
_cell_measurement_theta_min      2.8678
_cell_measurement_theta_max      29.1391

_exptl_crystal_description       plate
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_F_000             1446
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.480
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140.1(8)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            22138
_diffrn_reflns_av_unetI/netI     0.1914
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.8678
_diffrn_reflns_theta_max         29.1391
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             11733
_reflns_number_gt                4619
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0406P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11733
_refine_ls_number_parameters     595
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.2043
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.1956
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.000
_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
C1 C 0.5554(11) 0.4557(13) 0.0620(7) 0.042(3) Uani 1 1 d . U . . .
C2 C 0.5403(13) 0.5752(13) 0.0363(9) 0.063(4) Uani 1 1 d . U . . .
H2 H 0.5650 0.6257 0.0625 0.076 Uiso 1 1 calc R U . . .
C3 C 0.5113(10) 0.3818(12) 0.0276(8) 0.050(3) Uani 1 1 d . U . . .
H3 H 0.5161 0.3017 0.0476 0.060 Uiso 1 1 calc R U . . .
N1 N 0.6145(8) 0.4141(10) 0.1263(5) 0.047(3) Uani 1 1 d . U . . .
O1 O 0.8031(6) 0.2070(6) 0.2679(4) 0.0212(16) Uani 1 1 d . U . . .
O2 O 0.7942(6) 0.0424(6) 0.1981(4) 0.033(2) Uani 1 1 d . . . . .
O3 O 1.0006(6) 0.2723(6) 0.1933(4) 0.0278(19) Uani 1 1 d . . . . .
O4 O 0.5826(6) -0.0442(7) 0.2785(4) 0.036(2) Uani 1 1 d . . . . .
O5 O 0.6156(6) 0.1866(7) 0.2045(4) 0.031(2) Uani 1 1 d . . . . .
O6 O 0.7911(6) -0.0157(6) 0.3389(4) 0.0267(19) Uani 1 1 d . . . . .
O7 O 0.6093(6) 0.1351(7) 0.3472(4) 0.033(2) Uani 1 1 d . . . . .
O8 O 0.6087(6) 0.3043(7) 0.4297(4) 0.034(2) Uani 1 1 d . . . . .
O9 O 0.6239(6) 0.3484(6) 0.2779(4) 0.031(2) Uani 1 1 d . . . . .
O10 O 0.7963(6) 0.1471(6) 0.4107(4) 0.033(2) Uani 1 1 d . . . . .
O11 O 0.9933(6) -0.0095(7) 0.4121(4) 0.038(2) Uani 1 1 d . . . . .
O12 O 0.9853(6) 0.0583(6) 0.2635(4) 0.032(2) Uani 1 1 d . . . . .
O13 O 1.0023(6) 0.1000(7) 0.1118(4) 0.043(2) Uani 1 1 d . . . . .
O14 O 0.8135(7) 0.2599(7) 0.1268(4) 0.043(2) Uani 1 1 d . . . . .
O15 O 0.8201(6) 0.4233(6) 0.1997(4) 0.0300(19) Uani 1 1 d . U . . .
O16 O 1.0261(6) 0.4496(7) 0.2631(5) 0.048(3) Uani 1 1 d . . . . .
O18 O 0.8127(6) 0.3676(7) 0.3417(4) 0.034(2) Uani 1 1 d . . . . .
O17 O 0.9910(6) 0.2221(6) 0.3368(4) 0.032(2) Uani 1 1 d . . . . .
Mo1 Mo 0.91473(8) 0.07888(9) 0.35120(6) 0.0267(3) Uani 1 1 d . . . . .
Mo2 Mo 0.69394(8) 0.26405(9) 0.36230(6) 0.0279(3) Uani 1 1 d . . . . .
Mo3 Mo 0.93389(8) 0.34713(9) 0.26321(6) 0.0298(3) Uani 1 1 d . U . . .
Mo4 Mo 0.67408(9) 0.06143(10) 0.27588(6) 0.0317(3) Uani 1 1 d . . . . .
Mo5 Mo 0.69536(9) 0.32655(10) 0.19000(6) 0.0333(3) Uani 1 1 d . U . . .
Mo6 Mo 0.91454(9) 0.14596(10) 0.17618(6) 0.0342(3) Uani 1 1 d . . . . .
C4 C 0.3321(9) 0.1329(10) 0.4587(6) 0.029(3) Uani 1 1 d . U . . .
H4A H 0.4130 0.1505 0.4393 0.035 Uiso 1 1 calc R U . . .
H4B H 0.3341 0.1011 0.5109 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2929(9) 0.0428(10) 0.4260(6) 0.030(3) Uani 1 1 d . U . . .
H5A H 0.2793 0.0765 0.3752 0.036 Uiso 1 1 calc R U . . .
H5B H 0.2180 0.0144 0.4509 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3829(10) -0.0566(11) 0.4307(7) 0.037(3) Uani 1 1 d . U . . .
H6A H 0.4578 -0.0271 0.4064 0.045 Uiso 1 1 calc R U . . .
H6B H 0.3958 -0.0896 0.4816 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3505(10) -0.1479(11) 0.3989(7) 0.049(4) Uani 1 1 d . . . . .
H7A H 0.2781 -0.1800 0.4238 0.073 Uiso 1 1 calc R U . . .
H7B H 0.4131 -0.2082 0.4035 0.073 Uiso 1 1 calc R U . . .
H7C H 0.3386 -0.1166 0.3482 0.073 Uiso 1 1 calc R U . . .
C8 C 0.2458(8) 0.2931(10) 0.3670(6) 0.026(3) Uani 1 1 d . U . . .
H8A H 0.1936 0.2448 0.3502 0.031 Uiso 1 1 calc R U . . .
H8B H 0.2073 0.3706 0.3605 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3570(9) 0.3012(12) 0.3205(7) 0.046(4) Uani 1 1 d . U . . .
H9A H 0.3893 0.2236 0.3186 0.055 Uiso 1 1 calc R U . . .
H9B H 0.4150 0.3393 0.3405 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3325(10) 0.3714(12) 0.2437(6) 0.046(4) Uani 1 1 d . . . . .
H10A H 0.3917 0.3481 0.2087 0.055 Uiso 1 1 calc R U . . .
H10B H 0.2548 0.3538 0.2321 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3355(13) 0.4966(12) 0.2372(8) 0.069(5) Uani 1 1 d . . . . .
H11A H 0.2769 0.5200 0.2717 0.103 Uiso 1 1 calc R U . . .
H11B H 0.3185 0.5378 0.1886 0.103 Uiso 1 1 calc R U . . .
H11C H 0.4132 0.5148 0.2469 0.103 Uiso 1 1 calc R U . . .
C12 C 0.3148(8) 0.3310(10) 0.4768(6) 0.032(3) Uani 1 1 d . . . . .
H12A H 0.3949 0.3403 0.4535 0.038 Uiso 1 1 calc R U . . .
H12B H 0.2711 0.4056 0.4626 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3229(9) 0.3052(11) 0.5546(6) 0.036(3) Uani 1 1 d . . . . .
H13A H 0.3623 0.2288 0.5708 0.044 Uiso 1 1 calc R U . . .
H13B H 0.2436 0.3042 0.5792 0.044 Uiso 1 1 calc R U . . .
C14 C 0.3930(10) 0.3973(11) 0.5736(7) 0.044(4) Uani 1 1 d . . . . .
H14A H 0.4752 0.3904 0.5544 0.053 Uiso 1 1 calc R U . . .
H14B H 0.3604 0.4741 0.5505 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3899(12) 0.3865(13) 0.6523(8) 0.066(5) Uani 1 1 d . . . . .
H15A H 0.3087 0.3920 0.6718 0.099 Uiso 1 1 calc R U . . .
H15B H 0.4328 0.4481 0.6618 0.099 Uiso 1 1 calc R U . . .
H15C H 0.4264 0.3124 0.6751 0.099 Uiso 1 1 calc R U . . .
C16 C 0.1366(8) 0.2183(9) 0.4839(6) 0.028(3) Uani 1 1 d . U . . .
H16A H 0.1013 0.1644 0.4613 0.033 Uiso 1 1 calc R U . . .
H16B H 0.1456 0.1791 0.5345 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0541(9) 0.3204(10) 0.4818(7) 0.037(3) Uani 1 1 d . U . . .
H17A H 0.0514 0.3654 0.4318 0.045 Uiso 1 1 calc R U . . .
H17B H 0.0829 0.3697 0.5102 0.045 Uiso 1 1 calc R U . . .
C18 C -0.0717(8) 0.2845(9) 0.5123(7) 0.031(3) Uani 1 1 d . . . . .
H18A H -0.1031 0.2397 0.4820 0.037 Uiso 1 1 calc R U . . .
H18B H -0.0688 0.2356 0.5613 0.037 Uiso 1 1 calc R U . . .
C19 C -0.1507(9) 0.3892(10) 0.5139(8) 0.049(4) Uani 1 1 d . . . . .
H19A H -0.1213 0.4316 0.5456 0.074 Uiso 1 1 calc R U . . .
H19B H -0.2299 0.3661 0.5316 0.074 Uiso 1 1 calc R U . . .
H19C H -0.1521 0.4382 0.4655 0.074 Uiso 1 1 calc R U . . .
N2 N 0.2574(7) 0.2443(8) 0.4468(5) 0.034(2) Uani 1 1 d . U . . .
C20 C 0.7789(12) 0.8231(11) 0.1088(7) 0.048(4) Uani 1 1 d . . . . .
H20A H 0.7602 0.8490 0.0583 0.058 Uiso 1 1 calc R U . . .
H20B H 0.7917 0.8921 0.1259 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6726(12) 0.7660(13) 0.1521(7) 0.060(4) Uani 1 1 d . . . . .
H21A H 0.6652 0.6904 0.1418 0.072 Uiso 1 1 calc R U . . .
H21B H 0.6817 0.7545 0.2039 0.072 Uiso 1 1 calc R U . . .
C22 C 0.5638(12) 0.8427(12) 0.1318(8) 0.061(4) Uani 1 1 d . . . . .
H22A H 0.5525 0.8490 0.0808 0.073 Uiso 1 1 calc R U . . .
H22B H 0.5756 0.9204 0.1379 0.073 Uiso 1 1 calc R U . . .
C23 C 0.4518(12) 0.7960(13) 0.1782(8) 0.076(6) Uani 1 1 d . . . . .
H23A H 0.4456 0.7155 0.1776 0.114 Uiso 1 1 calc R U . . .
H23B H 0.3827 0.8407 0.1586 0.114 Uiso 1 1 calc R U . . .
H23C H 0.4566 0.8024 0.2275 0.114 Uiso 1 1 calc R U . . .
C24 C 0.8860(13) 0.6480(11) 0.0843(7) 0.048(4) Uani 1 1 d . . . . .
H24A H 0.8278 0.5990 0.1158 0.058 Uiso 1 1 calc R U . . .
H24B H 0.9628 0.6055 0.0892 0.058 Uiso 1 1 calc R U . . .
C25 C 0.8544(13) 0.6636(12) 0.0059(7) 0.051(4) Uani 1 1 d . . . . .
H25A H 0.7811 0.7118 -0.0017 0.061 Uiso 1 1 calc R U . . .
H25B H 0.9172 0.7031 -0.0273 0.061 Uiso 1 1 calc R U . . .
C26 C 0.8389(12) 0.5477(11) -0.0100(8) 0.050(4) Uani 1 1 d . . . . .
H26A H 0.9136 0.5017 -0.0036 0.060 Uiso 1 1 calc R U . . .
H26B H 0.7796 0.5073 0.0256 0.060 Uiso 1 1 calc R U . . .
C27 C 0.8030(14) 0.5522(15) -0.0827(8) 0.083(6) Uani 1 1 d . . . . .
H27A H 0.7415 0.6126 -0.0947 0.124 Uiso 1 1 calc R U . . .
H27B H 0.7734 0.4783 -0.0836 0.124 Uiso 1 1 calc R U . . .
H27C H 0.8705 0.5686 -0.1176 0.124 Uiso 1 1 calc R U . . .
C28 C 0.9788(10) 0.8337(11) 0.0670(6) 0.039(3) Uani 1 1 d . . . . .
H28A H 0.9814 0.8989 0.0897 0.047 Uiso 1 1 calc R U . . .
H28B H 0.9495 0.8644 0.0191 0.047 Uiso 1 1 calc R U . . .
C29 C 1.1054(11) 0.7828(12) 0.0571(7) 0.050(4) Uani 1 1 d . . . . .
H29A H 1.1312 0.7381 0.1036 0.060 Uiso 1 1 calc R U . . .
H29B H 1.1086 0.7312 0.0239 0.060 Uiso 1 1 calc R U . . .
C30 C 1.1841(13) 0.8805(14) 0.0270(9) 0.075(5) Uani 1 1 d . . . . .
H30A H 1.1488 0.9322 -0.0145 0.090 Uiso 1 1 calc R U . . .
H30B H 1.1887 0.9247 0.0637 0.090 Uiso 1 1 calc R U . . .
C31 C 1.3056(14) 0.8429(15) 0.0038(9) 0.086(6) Uani 1 1 d . . . . .
H31A H 1.3360 0.7813 0.0418 0.129 Uiso 1 1 calc R U . . .
H31B H 1.3562 0.9077 -0.0057 0.129 Uiso 1 1 calc R U . . .
H31C H 1.3039 0.8150 -0.0398 0.129 Uiso 1 1 calc R U . . .
C32 C 0.9255(12) 0.7079(12) 0.1876(7) 0.052(3) Uani 1 1 d . U . . .
H32A H 1.0040 0.6686 0.1862 0.062 Uiso 1 1 calc R U . . .
H32B H 0.8700 0.6498 0.2128 0.062 Uiso 1 1 calc R U . . .
C33 C 0.9283(12) 0.7963(12) 0.2322(7) 0.052(3) Uani 1 1 d . U . . .
H33A H 0.9677 0.8644 0.2034 0.062 Uiso 1 1 calc R U . . .
H33B H 0.8474 0.8207 0.2463 0.062 Uiso 1 1 calc R U . . .
C34 C 0.9916(13) 0.7468(14) 0.2972(7) 0.066(5) Uani 1 1 d . . . . .
H34A H 0.9689 0.7923 0.3332 0.079 Uiso 1 1 calc R U . . .
H34B H 0.9672 0.6678 0.3177 0.079 Uiso 1 1 calc R U . . .
C35 C 1.1200(14) 0.7442(18) 0.2832(10) 0.116(8) Uani 1 1 d . . . . .
H35A H 1.1554 0.6829 0.3193 0.174 Uiso 1 1 calc R U . . .
H35B H 1.1488 0.8178 0.2854 0.174 Uiso 1 1 calc R U . . .
H35C H 1.1411 0.7302 0.2356 0.174 Uiso 1 1 calc R U . . .
N3 N 0.8919(10) 0.7513(10) 0.1113(6) 0.048(3) Uani 1 1 d . U . . .
C36 C 0.3299(15) 0.1044(15) 0.1246(9) 0.068(5) Uani 1 1 d . . . . .
C37 C 0.2991(16) 0.0900(15) 0.2008(9) 0.096(7) Uani 1 1 d . . . . .
H37A H 0.2214 0.0591 0.2128 0.144 Uiso 1 1 calc R U . . .
H37B H 0.2985 0.1642 0.2133 0.144 Uiso 1 1 calc R U . . .
H37C H 0.3566 0.0369 0.2278 0.144 Uiso 1 1 calc R U . . .
N4 N 0.3541(13) 0.1180(13) 0.0646(8) 0.086(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.379(18) . ?
C1 C2 1.411(18) . ?
C1 N1 1.436(15) . ?
C2 C3 1.388(18) 2_665 ?
C3 C2 1.388(18) 2_665 ?
N1 Mo5 1.714(10) . ?
O1 Mo5 2.219(7) . ?
O1 Mo3 2.321(7) . ?
O1 Mo6 2.324(7) . ?
O1 Mo2 2.331(7) . ?
O1 Mo4 2.347(7) . ?
O1 Mo1 2.351(7) . ?
O2 Mo6 1.883(7) . ?
O2 Mo4 1.991(7) . ?
O3 Mo3 1.877(7) . ?
O3 Mo6 1.980(7) . ?
O4 Mo4 1.698(7) . ?
O5 Mo4 1.912(8) . ?
O5 Mo5 1.928(8) . ?
O6 Mo4 1.932(7) . ?
O6 Mo1 1.950(7) . ?
O7 Mo4 1.882(8) . ?
O7 Mo2 1.983(8) . ?
O8 Mo2 1.701(7) . ?
O9 Mo5 1.886(7) . ?
O9 Mo2 1.915(8) . ?
O10 Mo2 1.893(8) . ?
O10 Mo1 1.965(7) . ?
O11 Mo1 1.670(8) . ?
O12 Mo1 1.874(7) . ?
O12 Mo6 1.975(8) . ?
O13 Mo6 1.702(8) . ?
O14 Mo6 1.869(8) . ?
O14 Mo5 1.999(8) . ?
O15 Mo3 1.909(8) . ?
O15 Mo5 1.961(7) . ?
O16 Mo3 1.684(8) . ?
O18 Mo2 1.868(7) . ?
O18 Mo3 2.013(7) . ?
O17 Mo3 1.930(7) . ?
O17 Mo1 1.942(7) . ?
C4 C5 1.495(15) . ?
C4 N2 1.523(13) . ?
C5 C6 1.518(15) . ?
C6 C7 1.465(16) . ?
C8 C9 1.490(12) . ?
C8 N2 1.528(13) . ?
C9 C10 1.562(16) . ?
C10 C11 1.487(17) . ?
C12 C13 1.469(15) . ?
C12 N2 1.523(15) . ?
C13 C14 1.548(16) . ?
C14 C15 1.492(17) . ?
C16 C17 1.495(14) . ?
C16 N2 1.523(12) . ?
C17 C18 1.564(13) . ?
C18 C19 1.506(14) . ?
C20 N3 1.506(16) . ?
C20 C21 1.526(16) . ?
C21 C22 1.525(18) . ?
C22 C23 1.561(16) . ?
C24 N3 1.468(15) . ?
C24 C25 1.553(16) . ?
C25 C26 1.526(17) . ?
C26 C27 1.485(19) . ?
C28 N3 1.517(13) . ?
C28 C29 1.554(16) . ?
C29 C30 1.508(17) . ?
C30 C31 1.501(18) . ?
C32 N3 1.517(15) . ?
C32 C33 1.524(17) . ?
C33 C34 1.486(16) . ?
C34 C35 1.478(19) . ?
C36 N4 1.143(17) . ?
C36 C37 1.454(19) . ?

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
C3 C1 C2 120.8(14) . . ?
C3 C1 N1 121.4(14) . . ?
C2 C1 N1 117.8(15) . . ?
C3 C2 C1 119.2(15) 2_665 . ?
C1 C3 C2 119.8(14) . 2_665 ?
C1 N1 Mo5 160.8(11) . . ?
Mo5 O1 Mo3 91.4(3) . . ?
Mo5 O1 Mo6 91.2(2) . . ?
Mo3 O1 Mo6 90.2(2) . . ?
Mo5 O1 Mo2 90.4(3) . . ?
Mo3 O1 Mo2 90.0(3) . . ?
Mo6 O1 Mo2 178.4(4) . . ?
Mo5 O1 Mo4 90.5(3) . . ?
Mo3 O1 Mo4 178.1(4) . . ?
Mo6 O1 Mo4 90.0(3) . . ?
Mo2 O1 Mo4 89.7(2) . . ?
Mo5 O1 Mo1 179.1(3) . . ?
Mo3 O1 Mo1 89.4(2) . . ?
Mo6 O1 Mo1 89.2(2) . . ?
Mo2 O1 Mo1 89.2(2) . . ?
Mo4 O1 Mo1 88.7(2) . . ?
Mo6 O2 Mo4 117.0(4) . . ?
Mo3 O3 Mo6 117.2(3) . . ?
Mo4 O5 Mo5 115.3(4) . . ?
Mo4 O6 Mo1 115.5(4) . . ?
Mo4 O7 Mo2 117.2(3) . . ?
Mo5 O9 Mo2 116.4(4) . . ?
Mo2 O10 Mo1 116.8(4) . . ?
Mo1 O12 Mo6 117.0(3) . . ?
Mo6 O14 Mo5 114.1(4) . . ?
Mo3 O15 Mo5 114.2(4) . . ?
Mo2 O18 Mo3 115.8(4) . . ?
Mo3 O17 Mo1 116.2(4) . . ?
O11 Mo1 O12 104.1(4) . . ?
O11 Mo1 O17 102.5(4) . . ?
O12 Mo1 O17 89.9(3) . . ?
O11 Mo1 O6 103.3(4) . . ?
O12 Mo1 O6 87.4(3) . . ?
O17 Mo1 O6 153.9(3) . . ?
O11 Mo1 O10 102.5(3) . . ?
O12 Mo1 O10 153.4(3) . . ?
O17 Mo1 O10 85.1(3) . . ?
O6 Mo1 O10 85.8(3) . . ?
O11 Mo1 O1 178.2(3) . . ?
O12 Mo1 O1 77.4(3) . . ?
O17 Mo1 O1 76.5(3) . . ?
O6 Mo1 O1 77.6(3) . . ?
O10 Mo1 O1 76.0(3) . . ?
O8 Mo2 O18 103.8(3) . . ?
O8 Mo2 O10 103.6(4) . . ?
O18 Mo2 O10 91.1(3) . . ?
O8 Mo2 O9 103.5(4) . . ?
O18 Mo2 O9 88.6(3) . . ?
O10 Mo2 O9 152.2(3) . . ?
O8 Mo2 O7 102.1(3) . . ?
O18 Mo2 O7 154.1(3) . . ?
O10 Mo2 O7 84.2(3) . . ?
O9 Mo2 O7 84.0(3) . . ?
O8 Mo2 O1 177.4(3) . . ?
O18 Mo2 O1 78.3(3) . . ?
O10 Mo2 O1 77.8(3) . . ?
O9 Mo2 O1 74.9(3) . . ?
O7 Mo2 O1 75.8(3) . . ?
O16 Mo3 O3 105.1(4) . . ?
O16 Mo3 O15 104.0(4) . . ?
O3 Mo3 O15 90.0(3) . . ?
O16 Mo3 O17 101.8(4) . . ?
O3 Mo3 O17 89.7(3) . . ?
O15 Mo3 O17 153.3(3) . . ?
O16 Mo3 O18 101.8(4) . . ?
O3 Mo3 O18 153.1(3) . . ?
O15 Mo3 O18 85.3(3) . . ?
O17 Mo3 O18 82.9(3) . . ?
O16 Mo3 O1 177.6(4) . . ?
O3 Mo3 O1 77.2(3) . . ?
O15 Mo3 O1 76.5(3) . . ?
O17 Mo3 O1 77.4(3) . . ?
O18 Mo3 O1 75.9(3) . . ?
O4 Mo4 O7 104.8(3) . . ?
O4 Mo4 O5 103.7(4) . . ?
O7 Mo4 O5 89.5(3) . . ?
O4 Mo4 O6 102.6(4) . . ?
O7 Mo4 O6 89.7(3) . . ?
O5 Mo4 O6 153.0(3) . . ?
O4 Mo4 O2 102.7(3) . . ?
O7 Mo4 O2 152.5(3) . . ?
O5 Mo4 O2 83.8(3) . . ?
O6 Mo4 O2 84.5(3) . . ?
O4 Mo4 O1 177.9(3) . . ?
O7 Mo4 O1 77.2(3) . . ?
O5 Mo4 O1 75.5(3) . . ?
O6 Mo4 O1 78.1(3) . . ?
O2 Mo4 O1 75.2(3) . . ?
N1 Mo5 O9 104.8(4) . . ?
N1 Mo5 O5 100.2(4) . . ?
O9 Mo5 O5 89.3(3) . . ?
N1 Mo5 O15 103.3(4) . . ?
O9 Mo5 O15 88.6(3) . . ?
O5 Mo5 O15 156.1(3) . . ?
N1 Mo5 O14 99.7(4) . . ?
O9 Mo5 O14 155.5(3) . . ?
O5 Mo5 O14 86.6(3) . . ?
O15 Mo5 O14 85.5(3) . . ?
N1 Mo5 O1 176.7(4) . . ?
O9 Mo5 O1 78.2(3) . . ?
O5 Mo5 O1 78.3(3) . . ?
O15 Mo5 O1 78.0(3) . . ?
O14 Mo5 O1 77.3(3) . . ?
O13 Mo6 O14 105.3(4) . . ?
O13 Mo6 O2 103.8(4) . . ?
O14 Mo6 O2 90.7(4) . . ?
O13 Mo6 O12 101.1(3) . . ?
O14 Mo6 O12 153.1(3) . . ?
O2 Mo6 O12 87.7(3) . . ?
O13 Mo6 O3 103.0(3) . . ?
O14 Mo6 O3 86.4(3) . . ?
O2 Mo6 O3 152.9(3) . . ?
O12 Mo6 O3 83.1(3) . . ?
O13 Mo6 O1 176.9(3) . . ?
O14 Mo6 O1 77.2(3) . . ?
O2 Mo6 O1 77.8(3) . . ?
O12 Mo6 O1 76.2(3) . . ?
O3 Mo6 O1 75.3(3) . . ?
C5 C4 N2 115.7(10) . . ?
C4 C5 C6 111.4(10) . . ?
C7 C6 C5 114.3(11) . . ?
C9 C8 N2 115.9(9) . . ?
C8 C9 C10 109.2(10) . . ?
C11 C10 C9 111.8(12) . . ?
C13 C12 N2 117.2(10) . . ?
C12 C13 C14 109.4(10) . . ?
C15 C14 C13 112.3(11) . . ?
C17 C16 N2 114.9(9) . . ?
C16 C17 C18 111.3(9) . . ?
C19 C18 C17 110.0(9) . . ?
C12 N2 C4 109.4(9) . . ?
C12 N2 C16 111.4(9) . . ?
C4 N2 C16 107.9(8) . . ?
C12 N2 C8 108.8(8) . . ?
C4 N2 C8 110.3(9) . . ?
C16 N2 C8 109.1(8) . . ?
N3 C20 C21 116.7(11) . . ?
C22 C21 C20 108.7(12) . . ?
C21 C22 C23 112.3(12) . . ?
N3 C24 C25 117.8(11) . . ?
C26 C25 C24 110.4(11) . . ?
C27 C26 C25 115.3(12) . . ?
N3 C28 C29 115.7(11) . . ?
C30 C29 C28 108.2(12) . . ?
C31 C30 C29 113.6(14) . . ?
N3 C32 C33 117.1(12) . . ?
C34 C33 C32 110.1(12) . . ?
C35 C34 C33 113.4(13) . . ?
C24 N3 C20 113.6(11) . . ?
C24 N3 C28 112.8(10) . . ?
C20 N3 C28 103.2(10) . . ?
C24 N3 C32 105.0(11) . . ?
C20 N3 C32 111.0(10) . . ?
C28 N3 C32 111.5(10) . . ?
N4 C36 C37 179(2) . . ?

_refine_diff_density_max         1.832
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.205



