# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1587739'
_audit_update_record             
;
2017-11-27 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H68 Br2 Mo12 N4 O52 S'
_chemical_formula_weight         2972.28

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '

loop_
_symmetry_equiv_pos_as_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                   10.465(2)
_cell_length_b                   24.416(5)
_cell_length_c                   17.474(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.36(3)
_cell_angle_gamma                90.00
_cell_volume                     4325.1(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1
_cell_measurement_theta_min      3.005
_cell_measurement_theta_max      27.005

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3565
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_type   Rigaku
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39745
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.45
_reflns_number_total             9839
_reflns_number_gt                8486
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0730P)²+8.0288P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9839
_refine_ls_number_parameters     594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1178
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.79615(3) 0.081042(15) 1.03586(2) 0.02717(10) Uani 1 1 d . . .
Mo2 Mo 0.81423(3) -0.061240(16) 1.09437(2) 0.02823(10) Uani 1 1 d . . .
Mo3 Mo 0.73952(3) -0.024972(15) 0.88794(2) 0.02532(10) Uani 1 1 d . . .
Mo4 Mo 0.48944(4) 0.134588(14) 0.91683(2) 0.03004(11) Uani 1 1 d . . .
Mo5 Mo 0.53417(4) 0.117968(15) 1.12652(2) 0.02809(10) Uani 1 1 d . . .
Mo6 Mo 0.40801(4) 0.017350(16) 0.78944(2) 0.02872(10) Uani 1 1 d . . .
S1 S 0.5000 0.0000 1.0000 0.0201(3) Uani 1 2 d S . .
Br1 Br 0.40535(6) 0.21027(3) 0.67302(4) 0.0666(2) Uani 1 1 d . . .
O13 O 0.4701(4) 0.0915(2) 0.8296(3) 0.0766(17) Uani 1 1 d . . .
O20 O 0.8131(5) -0.06270(14) 0.9902(2) 0.0523(11) Uani 1 1 d . . .
O16 O 0.7981(5) 0.03859(14) 0.9390(2) 0.0564(11) Uani 1 1 d . . .
O8 O 0.4826(4) 0.19787(13) 0.8823(2) 0.0408(8) Uani 1 1 d . . .
O7 O 0.4849(4) 0.1479(2) 1.0278(2) 0.0605(12) Uani 1 1 d . . .
O19 O 0.8510(5) 0.01843(14) 1.0902(2) 0.0555(11) Uani 1 1 d . . .
O11 O 0.9583(4) -0.08701(15) 1.1404(2) 0.0461(9) Uani 1 1 d . . .
O6 O 0.6038(4) 0.05646(16) 1.2000(3) 0.0565(12) Uani 1 1 d . . .
O12 O 0.3763(3) 0.02714(15) 0.69242(19) 0.0400(8) Uani 1 1 d . . .
O14 O 0.6020(4) 0.00582(16) 0.8157(3) 0.0591(12) Uani 1 1 d . . .
O21 O 0.6292(4) -0.09259(16) 0.8726(3) 0.0600(12) Uani 1 1 d . . .
O5 O 0.5534(4) 0.17136(15) 1.1864(2) 0.0486(9) Uani 1 1 d . . .
O22 O 0.8465(4) -0.03906(17) 0.8357(3) 0.0573(11) Uani 1 1 d . . .
O9 O 0.7446(5) -0.03434(19) 1.1842(3) 0.0721(16) Uani 1 1 d . . .
O15 O 0.6655(4) 0.1229(2) 0.9547(2) 0.0664(14) Uani 1 1 d . . .
C24 C 0.2230(5) 0.1940(2) 0.6332(3) 0.0440(12) Uani 1 1 d . . .
C23 C 0.1477(5) 0.2263(2) 0.5748(3) 0.0477(13) Uani 1 1 d . . .
H23 H 0.1855 0.2556 0.5546 0.057 Uiso 1 1 calc R . .
C25 C 0.1683(6) 0.1511(3) 0.6652(4) 0.0575(16) Uani 1 1 d . . .
H25 H 0.2203 0.1299 0.7054 0.069 Uiso 1 1 calc R . .
O18 O 0.7110(4) 0.1094(2) 1.1060(2) 0.0659(14) Uani 1 1 d . . .
O3 O 0.6373(5) -0.0004(2) 1.0002(3) 0.0197(10) Uani 0.50 1 d P . .
O1 O 0.4771(5) 0.0212(2) 1.0728(3) 0.0205(11) Uani 0.50 1 d P . .
O2 O 0.4276(5) 0.0364(2) 0.9331(3) 0.0206(11) Uani 0.50 1 d P . .
O4 O 0.5572(5) 0.0550(2) 1.0154(3) 0.0203(10) Uani 0.50 1 d P . .
O17 O 0.9307(4) 0.11940(18) 1.0477(2) 0.0549(11) Uani 1 1 d . . .
C6 C 0.7499(4) 0.1932(2) 0.7403(3) 0.0348(10) Uani 1 1 d . . .
C7 C 0.7347(5) 0.0956(2) 0.7223(3) 0.0404(11) Uani 1 1 d . . .
H7A H 0.6794 0.0968 0.7593 0.048 Uiso 1 1 calc R . .
H7B H 0.8214 0.0826 0.7501 0.048 Uiso 1 1 calc R . .
C8 C 0.6760(5) 0.0578(2) 0.6555(3) 0.0399(11) Uani 1 1 d . . .
H8A H 0.6631 0.0219 0.6762 0.048 Uiso 1 1 calc R . .
H8B H 0.5906 0.0717 0.6270 0.048 Uiso 1 1 calc R . .
C1 C 0.7280(5) 0.2445(2) 0.7029(3) 0.0366(10) Uani 1 1 d . . .
O24 O 0.7610(3) 0.05317(13) 0.60240(19) 0.0331(7) Uani 1 1 d . . .
O28 O 0.7058(3) 0.24369(13) 0.6224(2) 0.0383(7) Uani 1 1 d . . .
O23 O 0.7449(3) 0.14932(13) 0.69076(19) 0.0363(7) Uani 1 1 d . . .
C21 C -0.0405(4) 0.17119(17) 0.5770(3) 0.0289(9) Uani 1 1 d . . .
C22 C 0.0142(5) 0.2147(2) 0.5462(3) 0.0414(11) Uani 1 1 d . . .
H22 H -0.0378 0.2362 0.5066 0.050 Uiso 1 1 calc R . .
C26 C 0.0354(5) 0.1397(2) 0.6372(4) 0.0499(14) Uani 1 1 d . . .
H26 H -0.0027 0.1111 0.6588 0.060 Uiso 1 1 calc R . .
C5 C 0.7738(5) 0.1892(2) 0.8222(3) 0.0425(12) Uani 1 1 d . . .
H5 H 0.7923 0.1554 0.8472 0.051 Uiso 1 1 calc R . .
C2 C 0.7266(5) 0.2913(2) 0.7488(4) 0.0464(13) Uani 1 1 d . . .
H2 H 0.7136 0.3256 0.7249 0.056 Uiso 1 1 calc R . .
C4 C 0.7696(5) 0.2367(3) 0.8663(3) 0.0492(14) Uani 1 1 d . . .
H4 H 0.7838 0.2343 0.9209 0.059 Uiso 1 1 calc R . .
C3 C 0.7445(6) 0.2867(3) 0.8297(4) 0.0526(15) Uani 1 1 d . . .
H3 H 0.7395 0.3178 0.8596 0.063 Uiso 1 1 calc R . .
C17 C 0.7454(5) 0.21582(19) 0.3439(3) 0.0376(10) Uani 1 1 d . . .
H17A H 0.7162 0.2140 0.2867 0.045 Uiso 1 1 calc R . .
H17B H 0.8309 0.2336 0.3579 0.045 Uiso 1 1 calc R . .
C20 C 0.6665(6) 0.2938(2) 0.5796(3) 0.0432(12) Uani 1 1 d . . .
H20A H 0.7427 0.3170 0.5828 0.052 Uiso 1 1 calc R . .
H20B H 0.6040 0.3134 0.6022 0.052 Uiso 1 1 calc R . .
C18 C 0.6475(5) 0.2477(2) 0.3766(3) 0.0413(11) Uani 1 1 d . . .
H18A H 0.6310 0.2830 0.3506 0.050 Uiso 1 1 calc R . .
H18B H 0.5646 0.2279 0.3670 0.050 Uiso 1 1 calc R . .
C19 C 0.6042(5) 0.2798(2) 0.4951(3) 0.0433(12) Uani 1 1 d . . .
H19A H 0.5316 0.2545 0.4925 0.052 Uiso 1 1 calc R . .
H19B H 0.5693 0.3127 0.4664 0.052 Uiso 1 1 calc R . .
C16 C 0.8332(4) 0.1249(2) 0.3499(3) 0.0331(9) Uani 1 1 d . . .
C15 C 0.8998(5) 0.1365(2) 0.2920(3) 0.0434(12) Uani 1 1 d . . .
H15 H 0.8951 0.1713 0.2700 0.052 Uiso 1 1 calc R . .
C27 C 0.4629(6) 0.0993(3) 0.3439(4) 0.0522(14) Uani 1 1 d . . .
H27A H 0.5251 0.0708 0.3417 0.078 Uiso 1 1 calc R . .
H27B H 0.4761 0.1295 0.3114 0.078 Uiso 1 1 calc R . .
H27C H 0.3749 0.0855 0.3250 0.078 Uiso 1 1 calc R . .
C28 C 0.4821(6) 0.1178(2) 0.4249(4) 0.0485(13) Uani 1 1 d . . .
C10 C 0.7920(5) 0.01293(18) 0.4821(3) 0.0353(10) Uani 1 1 d . . .
H10A H 0.8843 0.0071 0.5081 0.042 Uiso 1 1 calc R . .
H10B H 0.7630 -0.0166 0.4447 0.042 Uiso 1 1 calc R . .
C9 C 0.7112(5) 0.01366(19) 0.5420(3) 0.0373(10) Uani 1 1 d . . .
H9A H 0.6203 0.0224 0.5160 0.045 Uiso 1 1 calc R . .
H9B H 0.7128 -0.0224 0.5656 0.045 Uiso 1 1 calc R . .
O25 O 0.7752(3) 0.06496(13) 0.44179(19) 0.0332(7) Uani 1 1 d . . .
O26 O 0.7548(3) 0.16172(13) 0.3769(2) 0.0353(7) Uani 1 1 d . . .
O27 O 0.6999(3) 0.25522(14) 0.4598(2) 0.0380(7) Uani 1 1 d . . .
O10 O 0.6994(4) -0.11770(19) 1.0894(3) 0.0740(17) Uani 1 1 d . . .
N1 N -0.1818(4) 0.16018(15) 0.5477(2) 0.0290(7) Uani 1 1 d . . .
H1A H -0.2261 0.1782 0.5772 0.043 Uiso 1 1 calc R . .
H1B H -0.1964 0.1244 0.5503 0.043 Uiso 1 1 calc R . .
H1C H -0.2087 0.1713 0.4977 0.043 Uiso 1 1 calc R . .
C11 C 0.8428(4) 0.07249(19) 0.3838(3) 0.0326(9) Uani 1 1 d . . .
C12 C 0.9173(5) 0.0322(2) 0.3581(3) 0.0404(11) Uani 1 1 d . . .
H12 H 0.9236 -0.0026 0.3802 0.048 Uiso 1 1 calc R . .
C13 C 0.9817(5) 0.0441(3) 0.2998(3) 0.0468(13) Uani 1 1 d . . .
H13 H 1.0307 0.0171 0.2825 0.056 Uiso 1 1 calc R . .
C14 C 0.9735(5) 0.0956(3) 0.2673(3) 0.0483(13) Uani 1 1 d . . .
H14 H 1.0176 0.1033 0.2285 0.058 Uiso 1 1 calc R . .
N2 N 0.4989(7) 0.1313(3) 0.4863(4) 0.0733(17) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O17 1.661(3) . ?
Mo1 O19 1.816(3) . ?
Mo1 O18 1.821(4) . ?
Mo1 O16 1.990(4) . ?
Mo1 O15 1.991(4) . ?
Mo1 O4 2.518(5) . ?
Mo2 O11 1.648(3) . ?
Mo2 O10 1.817(4) . ?
Mo2 O20 1.818(4) . ?
Mo2 O19 1.988(4) . ?
Mo2 O9 1.999(4) . ?
Mo3 O22 1.646(3) . ?
Mo3 O16 1.819(4) . ?
Mo3 O14 1.824(4) . ?
Mo3 O20 1.987(3) . ?
Mo3 O21 1.994(4) . ?
Mo4 O8 1.654(3) . ?
Mo4 O15 1.819(4) . ?
Mo4 O13 1.821(4) . ?
Mo4 O7 1.978(4) . ?
Mo4 O10 1.995(4) 3_657 ?
Mo4 O2 2.517(5) . ?
Mo5 O5 1.653(3) . ?
Mo5 O21 1.822(4) 3_657 ?
Mo5 O7 1.826(4) . ?
Mo5 O18 1.982(4) . ?
Mo5 O6 1.993(4) . ?
Mo6 O12 1.662(3) . ?
Mo6 O9 1.816(4) 3_657 ?
Mo6 O6 1.819(4) 3_657 ?
Mo6 O14 1.987(4) . ?
Mo6 O13 1.992(4) . ?
Mo6 O2 2.511(5) . ?
S1 O3 1.436(5) 3_657 ?
S1 O3 1.436(5) . ?
S1 O1 1.446(5) 3_657 ?
S1 O1 1.446(5) . ?
S1 O4 1.468(5) 3_657 ?
S1 O4 1.468(5) . ?
S1 O2 1.514(5) 3_657 ?
S1 O2 1.514(5) . ?
Br1 C24 1.904(5) . ?
O6 Mo6 1.819(4) 3_657 ?
O21 Mo5 1.822(4) 3_657 ?
O9 Mo6 1.816(4) 3_657 ?
C24 C23 1.372(8) . ?
C24 C25 1.378(8) . ?
C23 C22 1.391(7) . ?
C25 C26 1.383(8) . ?
O3 O1 1.600(7) 3_657 ?
O3 O4 1.647(7) . ?
O3 O2 1.728(7) 3_657 ?
O1 O3 1.600(7) 3_657 ?
O1 O4 1.676(7) . ?
O1 O2 1.741(7) 3_657 ?
O2 O3 1.728(7) 3_657 ?
O2 O1 1.741(7) 3_657 ?
O2 O4 1.773(8) . ?
C6 O23 1.369(6) . ?
C6 C5 1.395(7) . ?
C6 C1 1.406(7) . ?
C7 O23 1.438(6) . ?
C7 C8 1.495(7) . ?
C8 O24 1.441(5) . ?
C1 O28 1.367(6) . ?
C1 C2 1.397(7) . ?
O24 C9 1.429(5) . ?
O28 C20 1.439(6) . ?
C21 C22 1.377(6) . ?
C21 C26 1.384(7) . ?
C21 N1 1.465(5) . ?
C5 C4 1.399(8) . ?
C2 C3 1.384(9) . ?
C4 C3 1.375(9) . ?
C17 O26 1.435(5) . ?
C17 C18 1.507(7) . ?
C20 C19 1.497(8) . ?
C18 O27 1.433(6) . ?
C19 O27 1.433(6) . ?
C16 O26 1.378(6) . ?
C16 C15 1.392(7) . ?
C16 C11 1.404(7) . ?
C15 C14 1.394(8) . ?
C27 C28 1.451(8) . ?
C28 N2 1.094(8) . ?
C10 O25 1.442(5) . ?
C10 C9 1.500(7) . ?
O25 C11 1.384(5) . ?
O10 Mo4 1.995(4) 3_657 ?
C11 C12 1.396(7) . ?
C12 C13 1.385(7) . ?
C13 C14 1.374(9) . ?

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
O17 Mo1 O19 105.1(2) . . ?
O17 Mo1 O18 104.0(2) . . ?
O19 Mo1 O18 96.47(19) . . ?
O17 Mo1 O16 102.3(2) . . ?
O19 Mo1 O16 86.44(15) . . ?
O18 Mo1 O16 151.7(2) . . ?
O17 Mo1 O15 102.2(2) . . ?
O19 Mo1 O15 151.2(2) . . ?
O18 Mo1 O15 85.42(16) . . ?
O16 Mo1 O15 79.09(17) . . ?
O17 Mo1 O4 160.3(2) . . ?
O19 Mo1 O4 92.1(2) . . ?
O18 Mo1 O4 63.7(2) . . ?
O16 Mo1 O4 88.10(19) . . ?
O15 Mo1 O4 62.98(19) . . ?
O11 Mo2 O10 104.4(2) . . ?
O11 Mo2 O20 105.0(2) . . ?
O10 Mo2 O20 95.6(2) . . ?
O11 Mo2 O19 103.26(19) . . ?
O10 Mo2 O19 150.8(2) . . ?
O20 Mo2 O19 86.32(16) . . ?
O11 Mo2 O9 102.1(2) . . ?
O10 Mo2 O9 85.45(16) . . ?
O20 Mo2 O9 151.6(2) . . ?
O19 Mo2 O9 79.56(18) . . ?
O22 Mo3 O16 104.9(2) . . ?
O22 Mo3 O14 103.4(2) . . ?
O16 Mo3 O14 95.71(19) . . ?
O22 Mo3 O20 103.6(2) . . ?
O16 Mo3 O20 86.94(15) . . ?
O14 Mo3 O20 151.2(2) . . ?
O22 Mo3 O21 101.7(2) . . ?
O16 Mo3 O21 152.3(2) . . ?
O14 Mo3 O21 85.26(15) . . ?
O20 Mo3 O21 79.59(16) . . ?
O8 Mo4 O15 103.2(2) . . ?
O8 Mo4 O13 104.4(2) . . ?
O15 Mo4 O13 96.0(2) . . ?
O8 Mo4 O7 101.27(19) . . ?
O15 Mo4 O7 86.45(17) . . ?
O13 Mo4 O7 152.9(2) . . ?
O8 Mo4 O10 102.8(2) . 3_657 ?
O15 Mo4 O10 152.6(2) . 3_657 ?
O13 Mo4 O10 86.10(17) . 3_657 ?
O7 Mo4 O10 79.82(19) . 3_657 ?
O8 Mo4 O2 160.35(18) . . ?
O15 Mo4 O2 94.3(2) . . ?
O13 Mo4 O2 64.3(2) . . ?
O7 Mo4 O2 88.62(19) . . ?
O10 Mo4 O2 62.00(19) 3_657 . ?
O5 Mo5 O21 103.3(2) . 3_657 ?
O5 Mo5 O7 104.2(2) . . ?
O21 Mo5 O7 95.64(19) 3_657 . ?
O5 Mo5 O18 103.0(2) . . ?
O21 Mo5 O18 152.4(2) 3_657 . ?
O7 Mo5 O18 85.88(16) . . ?
O5 Mo5 O6 102.6(2) . . ?
O21 Mo5 O6 86.13(16) 3_657 . ?
O7 Mo5 O6 151.9(2) . . ?
O18 Mo5 O6 80.14(17) . . ?
O12 Mo6 O9 105.1(2) . 3_657 ?
O12 Mo6 O6 104.2(2) . 3_657 ?
O9 Mo6 O6 96.6(2) 3_657 3_657 ?
O12 Mo6 O14 100.95(19) . . ?
O9 Mo6 O14 152.4(2) 3_657 . ?
O6 Mo6 O14 85.84(16) 3_657 . ?
O12 Mo6 O13 101.2(2) . . ?
O9 Mo6 O13 86.19(16) 3_657 . ?
O6 Mo6 O13 152.8(2) 3_657 . ?
O14 Mo6 O13 79.75(19) . . ?
O12 Mo6 O2 159.93(18) . . ?
O9 Mo6 O2 64.1(2) 3_657 . ?
O6 Mo6 O2 94.18(19) 3_657 . ?
O14 Mo6 O2 88.27(19) . . ?
O13 Mo6 O2 62.6(2) . . ?
O3 S1 O3 180.000(2) 3_657 . ?
O3 S1 O1 112.6(3) 3_657 3_657 ?
O3 S1 O1 67.4(3) . 3_657 ?
O3 S1 O1 67.4(3) 3_657 . ?
O3 S1 O1 112.6(3) . . ?
O1 S1 O1 180.000(2) 3_657 . ?
O3 S1 O4 69.1(3) 3_657 3_657 ?
O3 S1 O4 110.9(3) . 3_657 ?
O1 S1 O4 70.2(3) 3_657 3_657 ?
O1 S1 O4 109.8(3) . 3_657 ?
O3 S1 O4 110.9(3) 3_657 . ?
O3 S1 O4 69.1(3) . . ?
O1 S1 O4 109.8(3) 3_657 . ?
O1 S1 O4 70.2(3) . . ?
O4 S1 O4 180.0(5) 3_657 . ?
O3 S1 O2 108.3(3) 3_657 3_657 ?
O3 S1 O2 71.7(3) . 3_657 ?
O1 S1 O2 108.0(3) 3_657 3_657 ?
O1 S1 O2 72.0(3) . 3_657 ?
O4 S1 O2 73.0(3) 3_657 3_657 ?
O4 S1 O2 107.0(3) . 3_657 ?
O3 S1 O2 71.7(3) 3_657 . ?
O3 S1 O2 108.3(3) . . ?
O1 S1 O2 72.0(3) 3_657 . ?
O1 S1 O2 108.0(3) . . ?
O4 S1 O2 107.0(3) 3_657 . ?
O4 S1 O2 73.0(3) . . ?
O2 S1 O2 180.0(3) 3_657 . ?
Mo4 O13 Mo6 141.1(3) . . ?
Mo2 O20 Mo3 142.7(2) . . ?
Mo3 O16 Mo1 142.0(3) . . ?
Mo5 O7 Mo4 142.3(2) . . ?
Mo1 O19 Mo2 143.5(2) . . ?
Mo6 O6 Mo5 142.1(2) 3_657 . ?
Mo3 O14 Mo6 143.5(3) . . ?
Mo5 O21 Mo3 142.5(3) 3_657 . ?
Mo6 O9 Mo2 142.1(3) 3_657 . ?
Mo4 O15 Mo1 142.6(3) . . ?
C23 C24 C25 121.2(5) . . ?
C23 C24 Br1 119.4(4) . . ?
C25 C24 Br1 119.3(4) . . ?
C24 C23 C22 119.4(5) . . ?
C24 C25 C26 119.4(5) . . ?
Mo1 O18 Mo5 142.8(3) . . ?
S1 O3 O1 56.6(3) . 3_657 ?
S1 O3 O4 56.4(3) . . ?
O1 O3 O4 94.5(4) 3_657 . ?
S1 O3 O2 56.3(3) . 3_657 ?
O1 O3 O2 92.0(4) 3_657 3_657 ?
O4 O3 O2 90.5(4) . 3_657 ?
S1 O1 O3 56.0(3) . 3_657 ?
S1 O1 O4 55.5(3) . . ?
O3 O1 O4 93.8(4) 3_657 . ?
S1 O1 O2 55.8(2) . 3_657 ?
O3 O1 O2 91.3(4) 3_657 3_657 ?
O4 O1 O2 89.1(3) . 3_657 ?
S1 O2 O3 52.1(2) . 3_657 ?
S1 O2 O1 52.2(2) . 3_657 ?
O3 O2 O1 87.4(3) 3_657 3_657 ?
S1 O2 O4 52.3(2) . . ?
O3 O2 O4 86.2(3) 3_657 . ?
O1 O2 O4 85.5(3) 3_657 . ?
S1 O2 Mo6 124.4(3) . . ?
O3 O2 Mo6 129.2(3) 3_657 . ?
O1 O2 Mo6 72.4(3) 3_657 . ?
O4 O2 Mo6 135.6(3) . . ?
S1 O2 Mo4 123.6(3) . . ?
O3 O2 Mo4 135.7(3) 3_657 . ?
O1 O2 Mo4 126.5(3) 3_657 . ?
O4 O2 Mo4 71.4(2) . . ?
Mo6 O2 Mo4 91.32(17) . . ?
S1 O4 O3 54.5(2) . . ?
S1 O4 O1 54.3(2) . . ?
O3 O4 O1 92.4(4) . . ?
S1 O4 O2 54.7(2) . . ?
O3 O4 O2 88.6(3) . . ?
O1 O4 O2 87.9(4) . . ?
S1 O4 Mo1 127.0(3) . . ?
O3 O4 Mo1 72.7(3) . . ?
O1 O4 Mo1 131.7(3) . . ?
O2 O4 Mo1 135.4(3) . . ?
O23 C6 C5 124.2(5) . . ?
O23 C6 C1 115.3(4) . . ?
C5 C6 C1 120.4(4) . . ?
O23 C7 C8 108.6(4) . . ?
O24 C8 C7 110.6(4) . . ?
O28 C1 C2 125.4(5) . . ?
O28 C1 C6 115.5(4) . . ?
C2 C1 C6 119.1(5) . . ?
C9 O24 C8 111.0(4) . . ?
C1 O28 C20 118.4(4) . . ?
C6 O23 C7 117.8(4) . . ?
C22 C21 C26 120.6(4) . . ?
C22 C21 N1 119.1(4) . . ?
C26 C21 N1 120.2(4) . . ?
C21 C22 C23 119.6(5) . . ?
C25 C26 C21 119.7(5) . . ?
C6 C5 C4 119.0(5) . . ?
C3 C2 C1 120.1(6) . . ?
C3 C4 C5 120.6(5) . . ?
C4 C3 C2 120.6(5) . . ?
O26 C17 C18 107.9(4) . . ?
O28 C20 C19 108.5(4) . . ?
O27 C18 C17 109.0(4) . . ?
O27 C19 C20 109.9(4) . . ?
O26 C16 C15 124.4(5) . . ?
O26 C16 C11 115.9(4) . . ?
C15 C16 C11 119.7(4) . . ?
C16 C15 C14 119.6(5) . . ?
N2 C28 C27 178.6(7) . . ?
O25 C10 C9 108.0(4) . . ?
O24 C9 C10 110.9(4) . . ?
C11 O25 C10 116.9(4) . . ?
C16 O26 C17 116.7(4) . . ?
C18 O27 C19 111.0(4) . . ?
Mo2 O10 Mo4 142.6(3) . 3_657 ?
O25 C11 C12 124.7(4) . . ?
O25 C11 C16 115.7(4) . . ?
C12 C11 C16 119.6(4) . . ?
C13 C12 C11 120.2(5) . . ?
C14 C13 C12 120.2(5) . . ?
C13 C14 C15 120.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.193
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1843961'
_audit_update_record             
;
2018-05-18 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            ' C47 H69 Mo12 N6 O52 P'
_chemical_formula_weight         2732.33

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   11.480(2)
_cell_length_b                   12.280(3)
_cell_length_c                   15.587(3)
_cell_angle_alpha                109.54(3)
_cell_angle_beta                 100.03(3)
_cell_angle_gamma                100.60(3)
_cell_volume                     1968.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328.0
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15644
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.10
_reflns_number_total             11774
_reflns_number_gt                11663
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0693P)²+0.2169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_chemical_absolute_configuration ab
_refine_ls_number_reflns         11774
_refine_ls_number_parameters     1063
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.63169(15) 0.81894(15) 0.28608(12) 0.0148(2) Uani 1 1 d . . .
Mo1 Mo 0.92379(4) 0.90441(4) 0.44635(3) 0.01810(12) Uani 1 1 d . . .
Mo2 Mo 0.38059(4) 0.91059(4) 0.36729(3) 0.01774(11) Uani 1 1 d . . .
Mo3 Mo 0.88261(4) 1.03779(4) 0.28467(4) 0.02021(12) Uani 1 1 d . . .
Mo4 Mo 0.59632(5) 0.91324(5) 0.09149(4) 0.02250(12) Uani 1 1 d . . .
Mo5 Mo 0.66034(4) 0.52242(4) 0.25108(4) 0.01979(12) Uani 1 1 d . . .
Mo6 Mo 0.59581(4) 1.11367(4) 0.33077(4) 0.01943(12) Uani 1 1 d . . .
Mo7 Mo 0.58377(5) 0.61654(4) 0.04986(3) 0.02140(12) Uani 1 1 d . . .
Mo8 Mo 0.34900(4) 0.73427(4) 0.11634(3) 0.01916(12) Uani 1 1 d . . .
Mo9 Mo 0.66838(4) 1.02877(4) 0.51774(3) 0.01798(11) Uani 1 1 d . . .
Mo10 Mo 0.89413(4) 0.74375(4) 0.21309(4) 0.01928(12) Uani 1 1 d . . .
Mo11 Mo 0.65624(4) 0.70844(4) 0.47118(3) 0.01908(12) Uani 1 1 d . . .
Mo12 Mo 0.39328(4) 0.59225(4) 0.29123(3) 0.01918(12) Uani 1 1 d . . .
C17 C 0.1365(7) 0.9317(6) 0.8410(5) 0.0366(16) Uani 1 1 d . . .
H19 H 0.1704 0.9954 0.8985 0.044 Uiso 1 1 calc R . .
N2 N 0.2936(7) 0.8397(7) 0.8773(5) 0.056(2) Uani 1 1 d . . .
H2A H 0.3248 0.8990 0.9303 0.067 Uiso 1 1 calc R . .
H2B H 0.3271 0.7812 0.8621 0.067 Uiso 1 1 calc R . .
N3 N 0.3127(8) 0.4694(6) 0.5081(6) 0.0516(19) Uani 1 1 d . . .
H3 H 0.3367 0.5452 0.5217 0.062 Uiso 1 1 calc R . .
N4 N 0.0809(6) 0.2682(6) 0.5503(5) 0.0386(15) Uani 1 1 d . . .
H4A H 0.0542 0.1926 0.5364 0.046 Uiso 1 1 calc R . .
H4B H 0.0480 0.3178 0.5848 0.046 Uiso 1 1 calc R . .
N5 N -0.0172(7) 0.1898(7) 0.0789(6) 0.0523(19) Uani 1 1 d . . .
H5A H -0.0347 0.1159 0.0727 0.063 Uiso 1 1 calc R . .
N6 N 0.1977(7) 0.3855(6) 0.0211(5) 0.0490(18) Uani 1 1 d . . .
H6A H 0.2171 0.4588 0.0261 0.059 Uiso 1 1 calc R . .
H6B H 0.2367 0.3365 -0.0064 0.059 Uiso 1 1 calc R . .
O1 O 0.7701(4) 0.8588(4) 0.3013(3) 0.0200(8) Uani 1 1 d . . .
O2 O 0.5672(3) 0.7853(3) 0.1828(3) 0.0204(8) Uani 1 1 d . . .
O3 O 0.5987(3) 0.7087(3) 0.3125(3) 0.0191(8) Uani 1 1 d . . .
O4 O 0.5885(3) 0.9218(3) 0.3475(3) 0.0202(8) Uani 1 1 d . . .
O5 O 1.0458(4) 0.9522(4) 0.5390(3) 0.0278(10) Uani 1 1 d . . .
O6 O 0.6981(4) 1.1067(4) 0.6340(3) 0.0282(10) Uani 1 1 d . . .
O7 O 0.6918(4) 0.6808(4) 0.5700(3) 0.0271(10) Uani 1 1 d . . .
O8 O 0.8166(4) 1.0074(4) 0.4993(3) 0.0229(9) Uani 1 1 d . . .
O9 O 0.6342(4) 0.8588(4) 0.5127(3) 0.0240(9) Uani 1 1 d . . .
O10 O 0.8216(4) 0.7859(4) 0.4649(3) 0.0234(9) Uani 1 1 d . . .
O11 O 0.9667(4) 1.0328(4) 0.3963(3) 0.0245(9) Uani 1 1 d . . .
O12 O 0.6603(4) 1.1444(4) 0.4685(3) 0.0244(9) Uani 1 1 d . . .
O13 O 0.4847(4) 0.9862(4) 0.4870(3) 0.0219(8) Uani 1 1 d . . .
O14 O 0.4907(4) 0.6258(4) 0.4217(3) 0.0243(9) Uani 1 1 d . . .
O15 O 0.6904(4) 0.5641(4) 0.3801(3) 0.0245(9) Uani 1 1 d . . .
O16 O 0.9746(4) 0.8069(4) 0.3509(3) 0.0244(9) Uani 1 1 d . . .
O17 O 0.9796(4) 1.1474(4) 0.2714(3) 0.0300(10) Uani 1 1 d . . .
O18 O 0.7704(4) 1.1102(4) 0.3331(3) 0.0232(9) Uani 1 1 d . . .
O19 O 0.5967(4) 1.2552(4) 0.3409(3) 0.0250(9) Uani 1 1 d . . .
O20 O 0.4427(4) 1.0607(4) 0.3462(3) 0.0256(9) Uani 1 1 d . . .
O21 O 0.2447(4) 0.9304(4) 0.3863(3) 0.0259(10) Uani 1 1 d . . .
O22 O 0.3723(4) 0.7557(4) 0.3562(3) 0.0221(9) Uani 1 1 d . . .
O23 O 0.2623(4) 0.5039(4) 0.2920(3) 0.0280(10) Uani 1 1 d . . .
O24 O 0.4805(4) 0.4819(4) 0.2476(3) 0.0236(9) Uani 1 1 d . . .
O25 O 0.6804(4) 0.3829(4) 0.2121(3) 0.0297(10) Uani 1 1 d . . .
O26 O 0.8020(4) 0.6146(4) 0.2479(3) 0.0268(10) Uani 1 1 d . . .
O27 O 0.9998(4) 0.6803(4) 0.1702(4) 0.0323(11) Uani 1 1 d . . .
O28 O 0.9433(4) 0.8988(4) 0.2194(3) 0.0244(9) Uani 1 1 d . . .
O29 O 0.7562(4) 0.9698(4) 0.1617(3) 0.0244(9) Uani 1 1 d . . .
O30 O 0.5618(4) 1.0292(4) 0.2039(3) 0.0244(9) Uani 1 1 d . . .
O31 O 0.3405(4) 0.8434(4) 0.2263(3) 0.0224(9) Uani 1 1 d . . .
O32 O 0.3515(4) 0.6207(4) 0.1836(3) 0.0243(9) Uani 1 1 d . . .
O33 O 0.5877(4) 0.5354(4) 0.1287(3) 0.0252(9) Uani 1 1 d . . .
O34 O 0.7610(4) 0.6912(4) 0.1116(3) 0.0264(9) Uani 1 1 d . . .
O35 O 0.5911(4) 0.9866(4) 0.0179(3) 0.0303(10) Uani 1 1 d . . .
O36 O 0.4172(4) 0.8427(4) 0.0677(3) 0.0286(10) Uani 1 1 d . . .
O37 O 0.2023(4) 0.6807(4) 0.0510(3) 0.0320(11) Uani 1 1 d . . .
O38 O 0.4187(4) 0.6140(4) 0.0313(3) 0.0248(9) Uani 1 1 d . . .
O39 O 0.5877(4) 0.5157(4) -0.0537(3) 0.0297(10) Uani 1 1 d . . .
O40 O 0.6045(4) 0.7653(4) 0.0173(3) 0.0285(10) Uani 1 1 d . . .
O41 O -0.0712(4) 0.4399(4) 0.6060(3) 0.0248(9) Uani 1 1 d . . .
O42 O -0.0115(4) 0.5404(4) 0.4792(3) 0.0275(10) Uani 1 1 d . . .
O43 O 0.2352(5) 0.6831(4) 0.5207(5) 0.0419(13) Uani 1 1 d . . .
O44 O 0.4203(8) 0.7067(5) 0.6567(5) 0.081(3) Uani 1 1 d . . .
O45 O 0.3613(4) 0.6014(4) 0.7812(4) 0.0334(11) Uani 1 1 d . . .
O46 O 0.1041(4) 0.4883(4) 0.7523(3) 0.0265(10) Uani 1 1 d . . .
O47 O 0.1555(4) 0.1877(4) 0.8168(3) 0.0274(10) Uani 1 1 d . . .
O48 O -0.0970(4) 0.1013(4) 0.8049(4) 0.0363(11) Uani 1 1 d . . .
O49 O -0.1368(6) -0.0296(6) 0.9121(5) 0.0618(18) Uani 1 1 d . . .
O50 O 0.0366(5) -0.0379(5) 1.0448(5) 0.0464(14) Uani 1 1 d . . .
O51 O 0.2881(4) 0.0830(4) 1.0652(3) 0.0337(11) Uani 1 1 d . . .
O52 O 0.3399(4) 0.2081(4) 0.9490(3) 0.0299(10) Uani 1 1 d . . .
C1 C -0.0104(6) 0.4875(5) 0.7678(5) 0.0247(13) Uani 1 1 d . . .
C2 C -0.0338(6) 0.5133(6) 0.8586(5) 0.0341(16) Uani 1 1 d . . .
H2 H 0.0301 0.5369 0.9121 0.041 Uiso 1 1 calc R . .
C3 C -0.1540(7) 0.5023(7) 0.8651(6) 0.0388(17) Uani 1 1 d . . .
H3A H -0.1708 0.5182 0.9237 0.047 Uiso 1 1 calc R . .
C4 C -0.2508(8) 0.4675(8) 0.7846(6) 0.047(2) Uani 1 1 d . . .
H4 H -0.3312 0.4582 0.7897 0.056 Uiso 1 1 calc R . .
C5 C -0.2254(7) 0.4469(7) 0.6966(6) 0.0399(17) Uani 1 1 d . . .
H5 H -0.2890 0.4255 0.6433 0.048 Uiso 1 1 calc R . .
C6 C -0.1063(6) 0.4583(6) 0.6889(5) 0.0263(13) Uani 1 1 d . . .
C7 C -0.1611(6) 0.4296(6) 0.5257(5) 0.0288(14) Uani 1 1 d . . .
H7A H -0.1977 0.4965 0.5418 0.035 Uiso 1 1 calc R . .
H7B H -0.2254 0.3563 0.5057 0.035 Uiso 1 1 calc R . .
C8 C -0.1007(6) 0.4286(6) 0.4474(4) 0.0261(14) Uani 1 1 d . . .
H8A H -0.0618 0.3632 0.4322 0.031 Uiso 1 1 calc R . .
H8B H -0.1610 0.4184 0.3914 0.031 Uiso 1 1 calc R . .
C9 C 0.0464(6) 0.5564(6) 0.4092(5) 0.0326(15) Uani 1 1 d . . .
H9A H -0.0146 0.5501 0.3549 0.039 Uiso 1 1 calc R . .
H9B H 0.0889 0.4948 0.3889 0.039 Uiso 1 1 calc R . .
C10 C 0.1369(6) 0.6793(6) 0.4503(6) 0.0342(16) Uani 1 1 d . . .
H10A H 0.1681 0.6961 0.4008 0.041 Uiso 1 1 calc R . .
H10B H 0.0959 0.7399 0.4771 0.041 Uiso 1 1 calc R . .
C11 C 0.3147(10) 0.8003(7) 0.5712(6) 0.052(2) Uani 1 1 d . . .
H11A H 0.2670 0.8536 0.5991 0.062 Uiso 1 1 calc R . .
H11B H 0.3480 0.8286 0.5272 0.062 Uiso 1 1 calc R . .
C12 C 0.4140(8) 0.8067(7) 0.6440(7) 0.049(2) Uani 1 1 d . . .
H12A H 0.4899 0.8380 0.6309 0.059 Uiso 1 1 calc R . .
H12B H 0.4097 0.8645 0.7029 0.059 Uiso 1 1 calc R . .
C13 C 0.5076(8) 0.7135(7) 0.7333(6) 0.048(2) Uani 1 1 d . . .
H13A H 0.5126 0.7836 0.7877 0.058 Uiso 1 1 calc R . .
H13B H 0.5873 0.7209 0.7195 0.058 Uiso 1 1 calc R . .
C14 C 0.4724(6) 0.6005(7) 0.7545(5) 0.0376(16) Uani 1 1 d . . .
H14A H 0.4618 0.5295 0.6991 0.045 Uiso 1 1 calc R . .
H14B H 0.5356 0.6012 0.8050 0.045 Uiso 1 1 calc R . .
C15 C 0.3163(6) 0.4943(6) 0.7958(5) 0.0303(14) Uani 1 1 d . . .
H15A H 0.3778 0.4843 0.8417 0.036 Uiso 1 1 calc R . .
H15B H 0.2965 0.4254 0.7373 0.036 Uiso 1 1 calc R . .
C16 C 0.2015(6) 0.5056(7) 0.8315(5) 0.0333(15) Uani 1 1 d . . .
H16A H 0.1801 0.4457 0.8578 0.040 Uiso 1 1 calc R . .
H16B H 0.2157 0.5842 0.8801 0.040 Uiso 1 1 calc R . .
N1 N 0.0386(6) 0.9330(6) 0.7848(6) 0.0486(17) Uani 1 1 d . . .
H20 H 0.0096 0.9945 0.8019 0.058 Uiso 1 1 calc R . .
C21 C -0.0175(7) 0.8467(8) 0.7044(6) 0.045(2) Uani 1 1 d . . .
H21 H -0.0887 0.8502 0.6676 0.054 Uiso 1 1 calc R . .
C20 C 0.0322(11) 0.7467(9) 0.6738(6) 0.081(4) Uani 1 1 d . . .
H1 H -0.0046 0.6848 0.6157 0.097 Uiso 1 1 calc R . .
C19 C 0.1358(8) 0.7424(7) 0.7314(6) 0.0417(18) Uani 1 1 d . . .
H17 H 0.1685 0.6768 0.7134 0.050 Uiso 1 1 calc R . .
C18 C 0.1910(6) 0.8383(6) 0.8174(5) 0.0323(14) Uani 1 1 d . . .
C22 C 0.2211(9) 0.4315(7) 0.5396(6) 0.044(2) Uani 1 1 d . . .
H22 H 0.1863 0.4862 0.5768 0.053 Uiso 1 1 calc R . .
C23 C 0.1755(7) 0.3094(6) 0.5176(5) 0.0314(15) Uani 1 1 d . . .
C24 C 0.2313(7) 0.2341(7) 0.4623(6) 0.0388(17) Uani 1 1 d . . .
H24 H 0.2028 0.1520 0.4457 0.047 Uiso 1 1 calc R . .
C25 C 0.3285(8) 0.2765(7) 0.4305(7) 0.049(2) Uani 1 1 d . . .
H25 H 0.3644 0.2238 0.3926 0.058 Uiso 1 1 calc R . .
C26 C 0.3716(9) 0.3998(8) 0.4565(8) 0.054(2) Uani 1 1 d . . .
H26 H 0.4386 0.4320 0.4385 0.065 Uiso 1 1 calc R . .
C27 C 0.3636(6) 0.1951(6) 0.8631(5) 0.0303(14) Uani 1 1 d . . .
C28 C 0.4787(7) 0.1984(8) 0.8452(7) 0.047(2) Uani 1 1 d . . .
H28 H 0.5461 0.2104 0.8934 0.056 Uiso 1 1 calc R . .
C29 C 0.4933(9) 0.1838(9) 0.7559(7) 0.057(2) Uani 1 1 d . . .
H29 H 0.5700 0.1853 0.7438 0.068 Uiso 1 1 calc R . .
C30 C 0.3930(8) 0.1672(8) 0.6852(7) 0.052(2) Uani 1 1 d . . .
H30 H 0.4024 0.1556 0.6250 0.062 Uiso 1 1 calc R . .
C31 C 0.2797(7) 0.1673(6) 0.7020(5) 0.0383(17) Uani 1 1 d . . .
H31 H 0.2133 0.1570 0.6537 0.046 Uiso 1 1 calc R . .
C32 C 0.2644(6) 0.1827(5) 0.7908(5) 0.0269(14) Uani 1 1 d . . .
C33 C 0.0553(6) 0.1923(6) 0.7488(5) 0.0333(15) Uani 1 1 d . . .
H33A H 0.0293 0.1184 0.6936 0.040 Uiso 1 1 calc R . .
H33B H 0.0812 0.2581 0.7292 0.040 Uiso 1 1 calc R . .
C34 C -0.0474(6) 0.2097(6) 0.7938(5) 0.0363(16) Uani 1 1 d . . .
H34A H -0.0180 0.2754 0.8546 0.044 Uiso 1 1 calc R . .
H34B H -0.1099 0.2282 0.7546 0.044 Uiso 1 1 calc R . .
C35 C -0.1974(7) 0.1068(8) 0.8487(6) 0.047(2) Uani 1 1 d . . .
H35A H -0.2640 0.1222 0.8107 0.056 Uiso 1 1 calc R . .
H35B H -0.1712 0.1706 0.9105 0.056 Uiso 1 1 calc R . .
C36 C -0.2388(7) -0.0114(10) 0.8568(7) 0.056(2) Uani 1 1 d . . .
H36A H -0.3061 -0.0113 0.8867 0.067 Uiso 1 1 calc R . .
H36B H -0.2665 -0.0750 0.7948 0.067 Uiso 1 1 calc R . .
C37 C -0.1571(9) -0.1316(11) 0.9303(9) 0.077(4) Uani 1 1 d . . .
H37A H -0.1829 -0.1999 0.8709 0.093 Uiso 1 1 calc R . .
H37B H -0.2239 -0.1335 0.9607 0.093 Uiso 1 1 calc R . .
C38 C -0.0526(9) -0.1438(8) 0.9888(7) 0.058(2) Uani 1 1 d . . .
H38A H -0.0813 -0.1817 1.0295 0.069 Uiso 1 1 calc R . .
H38B H -0.0145 -0.1973 0.9486 0.069 Uiso 1 1 calc R . .
C39 C 0.1438(6) -0.0522(7) 1.0980(6) 0.0408(19) Uani 1 1 d . . .
H39A H 0.1726 -0.1148 1.0575 0.049 Uiso 1 1 calc R . .
H39B H 0.1236 -0.0758 1.1482 0.049 Uiso 1 1 calc R . .
C40 C 0.2423(7) 0.0620(7) 1.1389(6) 0.0400(17) Uani 1 1 d . . .
H40A H 0.2098 0.1276 1.1706 0.048 Uiso 1 1 calc R . .
H40B H 0.3079 0.0569 1.1847 0.048 Uiso 1 1 calc R . .
C41 C 0.3839(7) 0.1922(7) 1.0978(5) 0.0378(17) Uani 1 1 d . . .
H41A H 0.4477 0.1933 1.1482 0.045 Uiso 1 1 calc R . .
H41B H 0.3510 0.2603 1.1226 0.045 Uiso 1 1 calc R . .
C42 C 0.4355(6) 0.2013(7) 1.0208(6) 0.0368(17) Uani 1 1 d . . .
H42A H 0.4657 0.1319 0.9942 0.044 Uiso 1 1 calc R . .
H42B H 0.5035 0.2723 1.0438 0.044 Uiso 1 1 calc R . .
C43 C 0.0733(8) 0.2274(7) 0.0456(5) 0.0424(19) Uani 1 1 d . . .
H43 H 0.1145 0.1740 0.0152 0.051 Uiso 1 1 calc R . .
C44 C 0.1080(8) 0.3481(7) 0.0557(5) 0.0394(18) Uani 1 1 d . . .
C45 C 0.0416(9) 0.4239(8) 0.1010(6) 0.049(2) Uani 1 1 d . . .
H45 H 0.0608 0.5039 0.1081 0.059 Uiso 1 1 calc R . .
C46 C -0.0497(10) 0.3820(9) 0.1345(6) 0.057(3) Uani 1 1 d . . .
H46 H -0.0907 0.4347 0.1663 0.068 Uiso 1 1 calc R . .
C47 C -0.0852(10) 0.2610(10) 0.1228(7) 0.061(3) Uani 1 1 d . . .
H47 H -0.1506 0.2312 0.1436 0.073 Uiso 1 1 calc R . .


_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
P1 O1 1.525(4) . ?
P1 O2 1.529(4) . ?
P1 O4 1.531(4) . ?
P1 O3 1.544(4) . ?
Mo1 O5 1.679(4) . ?
Mo1 O10 1.829(4) . ?
Mo1 O16 1.831(4) . ?
Mo1 O11 2.002(4) . ?
Mo1 O8 2.005(4) . ?
Mo1 O1 2.437(4) . ?
Mo2 O21 1.683(4) . ?
Mo2 O22 1.834(4) . ?
Mo2 O13 1.851(4) . ?
Mo2 O20 2.004(5) . ?
Mo2 O31 2.004(4) . ?
Mo2 O4 2.445(4) . ?
Mo3 O17 1.676(5) . ?
Mo3 O18 1.825(4) . ?
Mo3 O11 1.863(4) . ?
Mo3 O28 1.990(4) . ?
Mo3 O29 1.998(4) . ?
Mo3 O1 2.454(4) . ?
Mo4 O35 1.678(5) . ?
Mo4 O40 1.828(4) . ?
Mo4 O29 1.836(4) . ?
Mo4 O36 1.995(5) . ?
Mo4 O30 2.009(4) . ?
Mo4 O2 2.465(4) . ?
Mo5 O25 1.690(4) . ?
Mo5 O26 1.821(4) . ?
Mo5 O15 1.853(4) . ?
Mo5 O33 2.015(4) . ?
Mo5 O24 2.020(4) . ?
Mo5 O3 2.453(4) . ?
Mo6 O19 1.690(4) . ?
Mo6 O30 1.830(4) . ?
Mo6 O20 1.844(5) . ?
Mo6 O18 2.007(4) . ?
Mo6 O12 2.025(4) . ?
Mo6 O4 2.444(4) . ?
Mo7 O39 1.688(4) . ?
Mo7 O33 1.822(5) . ?
Mo7 O38 1.859(4) . ?
Mo7 O34 1.987(4) . ?
Mo7 O40 2.039(5) . ?
Mo7 O2 2.457(4) . ?
Mo8 O37 1.689(5) . ?
Mo8 O31 1.820(4) . ?
Mo8 O36 1.860(5) . ?
Mo8 O32 2.007(4) . ?
Mo8 O38 2.018(4) . ?
Mo8 O2 2.413(4) . ?
Mo9 O6 1.679(4) . ?
Mo9 O8 1.825(4) . ?
Mo9 O12 1.835(4) . ?
Mo9 O13 2.006(4) . ?
Mo9 O9 2.023(4) . ?
Mo9 O4 2.446(4) . ?
Mo10 O27 1.676(5) . ?
Mo10 O34 1.835(4) . ?
Mo10 O28 1.847(4) . ?
Mo10 O16 2.001(4) . ?
Mo10 O26 2.022(4) . ?
Mo10 O1 2.456(4) . ?
Mo11 O7 1.684(4) . ?
Mo11 O9 1.823(4) . ?
Mo11 O14 1.869(4) . ?
Mo11 O10 1.996(4) . ?
Mo11 O15 2.019(4) . ?
Mo11 O3 2.448(4) . ?
Mo12 O23 1.689(5) . ?
Mo12 O32 1.827(4) . ?
Mo12 O24 1.850(4) . ?
Mo12 O22 2.004(4) . ?
Mo12 O14 2.008(4) . ?
Mo12 O3 2.426(4) . ?
C17 N1 1.306(10) . ?
C17 C18 1.380(10) . ?
C17 H19 0.9300 . ?
N2 C18 1.363(10) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 C22 1.311(13) . ?
N3 C26 1.333(12) . ?
N3 H3 0.8600 . ?
N4 C23 1.363(11) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 C43 1.316(12) . ?
N5 C47 1.372(12) . ?
N5 H5A 0.8600 . ?
N6 C44 1.322(12) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
O41 C6 1.380(8) . ?
O41 C7 1.429(8) . ?
O42 C9 1.420(8) . ?
O42 C8 1.425(7) . ?
O43 C10 1.413(9) . ?
O43 C11 1.425(9) . ?
O44 C12 1.320(10) . ?
O44 C13 1.386(10) . ?
O45 C14 1.410(8) . ?
O45 C15 1.428(8) . ?
O46 C1 1.376(7) . ?
O46 C16 1.441(8) . ?
O47 C32 1.385(8) . ?
O47 C33 1.446(7) . ?
O48 C34 1.426(9) . ?
O48 C35 1.439(9) . ?
O49 C37 1.363(12) . ?
O49 C36 1.427(10) . ?
O50 C38 1.393(10) . ?
O50 C39 1.434(9) . ?
O51 C40 1.421(9) . ?
O51 C41 1.440(9) . ?
O52 C27 1.375(9) . ?
O52 C42 1.460(8) . ?
C1 C6 1.393(9) . ?
C1 C2 1.428(9) . ?
C2 C3 1.386(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.402(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(10) . ?
C5 H5 0.9300 . ?
C7 C8 1.503(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.521(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.432(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.531(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.529(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N1 C21 1.299(11) . ?
N1 H20 0.8600 . ?
C21 C20 1.422(16) . ?
C21 H21 0.9300 . ?
C20 C19 1.380(16) . ?
C20 H1 0.9300 . ?
C19 C18 1.399(10) . ?
C19 H17 0.9300 . ?
C22 C23 1.394(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(10) . ?
C24 C25 1.383(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.395(10) . ?
C27 C32 1.401(9) . ?
C28 C29 1.387(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.371(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.380(10) . ?
C31 H31 0.9300 . ?
C33 C34 1.486(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.495(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.440(14) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.489(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.455(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.408(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.398(11) . ?
C45 C46 1.344(16) . ?
C45 H45 0.9300 . ?
C46 C47 1.406(15) . ?
C46 H46 0.9300 . ?
C47 H47 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
O1 P1 O2 110.1(2) . . ?
O1 P1 O4 109.2(2) . . ?
O2 P1 O4 109.1(2) . . ?
O1 P1 O3 109.7(2) . . ?
O2 P1 O3 108.8(2) . . ?
O4 P1 O3 109.9(2) . . ?
O5 Mo1 O10 103.3(2) . . ?
O5 Mo1 O16 103.2(2) . . ?
O10 Mo1 O16 97.12(19) . . ?
O5 Mo1 O11 98.8(2) . . ?
O10 Mo1 O11 155.82(18) . . ?
O16 Mo1 O11 87.21(18) . . ?
O5 Mo1 O8 101.10(19) . . ?
O10 Mo1 O8 85.39(17) . . ?
O16 Mo1 O8 154.27(17) . . ?
O11 Mo1 O8 80.79(17) . . ?
O5 Mo1 O1 169.4(2) . . ?
O10 Mo1 O1 87.18(18) . . ?
O16 Mo1 O1 73.54(16) . . ?
O11 Mo1 O1 71.18(15) . . ?
O8 Mo1 O1 81.04(15) . . ?
O21 Mo2 O22 104.0(2) . . ?
O21 Mo2 O13 102.5(2) . . ?
O22 Mo2 O13 97.79(19) . . ?
O21 Mo2 O20 99.3(2) . . ?
O22 Mo2 O20 154.61(18) . . ?
O13 Mo2 O20 86.69(19) . . ?
O21 Mo2 O31 101.3(2) . . ?
O22 Mo2 O31 85.01(18) . . ?
O13 Mo2 O31 154.56(18) . . ?
O20 Mo2 O31 80.70(18) . . ?
O21 Mo2 O4 169.39(18) . . ?
O22 Mo2 O4 86.42(16) . . ?
O13 Mo2 O4 73.73(16) . . ?
O20 Mo2 O4 70.79(16) . . ?
O31 Mo2 O4 81.26(16) . . ?
O17 Mo3 O18 103.8(2) . . ?
O17 Mo3 O11 102.6(2) . . ?
O18 Mo3 O11 96.67(19) . . ?
O17 Mo3 O28 99.9(2) . . ?
O18 Mo3 O28 154.91(18) . . ?
O11 Mo3 O28 86.12(18) . . ?
O17 Mo3 O29 101.9(2) . . ?
O18 Mo3 O29 85.92(18) . . ?
O11 Mo3 O29 153.97(18) . . ?
O28 Mo3 O29 81.13(18) . . ?
O17 Mo3 O1 169.67(18) . . ?
O18 Mo3 O1 86.13(17) . . ?
O11 Mo3 O1 72.88(16) . . ?
O28 Mo3 O1 70.81(15) . . ?
O29 Mo3 O1 81.49(17) . . ?
O35 Mo4 O40 103.0(2) . . ?
O35 Mo4 O29 103.5(2) . . ?
O40 Mo4 O29 98.0(2) . . ?
O35 Mo4 O36 99.2(2) . . ?
O40 Mo4 O36 87.3(2) . . ?
O29 Mo4 O36 154.76(19) . . ?
O35 Mo4 O30 101.3(2) . . ?
O40 Mo4 O30 154.03(19) . . ?
O29 Mo4 O30 84.77(18) . . ?
O36 Mo4 O30 80.07(18) . . ?
O35 Mo4 O2 169.91(19) . . ?
O40 Mo4 O2 73.81(17) . . ?
O29 Mo4 O2 86.48(17) . . ?
O36 Mo4 O2 71.27(16) . . ?
O30 Mo4 O2 80.64(16) . . ?
O25 Mo5 O26 103.0(2) . . ?
O25 Mo5 O15 103.3(2) . . ?
O26 Mo5 O15 98.6(2) . . ?
O25 Mo5 O33 101.0(2) . . ?
O26 Mo5 O33 85.27(19) . . ?
O15 Mo5 O33 153.81(18) . . ?
O25 Mo5 O24 99.6(2) . . ?
O26 Mo5 O24 154.86(19) . . ?
O15 Mo5 O24 86.64(19) . . ?
O33 Mo5 O24 79.77(18) . . ?
O25 Mo5 O3 170.16(19) . . ?
O26 Mo5 O3 86.76(17) . . ?
O15 Mo5 O3 73.89(16) . . ?
O33 Mo5 O3 80.52(16) . . ?
O24 Mo5 O3 70.99(15) . . ?
O19 Mo6 O30 104.5(2) . . ?
O19 Mo6 O20 101.2(2) . . ?
O30 Mo6 O20 97.4(2) . . ?
O19 Mo6 O18 103.0(2) . . ?
O30 Mo6 O18 86.15(18) . . ?
O20 Mo6 O18 153.78(18) . . ?
O19 Mo6 O12 98.9(2) . . ?
O30 Mo6 O12 155.13(18) . . ?
O20 Mo6 O12 86.26(19) . . ?
O18 Mo6 O12 80.29(18) . . ?
O19 Mo6 O4 168.66(18) . . ?
O30 Mo6 O4 86.20(17) . . ?
O20 Mo6 O4 73.21(16) . . ?
O18 Mo6 O4 81.16(16) . . ?
O12 Mo6 O4 71.24(15) . . ?
O39 Mo7 O33 104.2(2) . . ?
O39 Mo7 O38 102.5(2) . . ?
O33 Mo7 O38 97.3(2) . . ?
O39 Mo7 O34 101.8(2) . . ?
O33 Mo7 O34 86.40(19) . . ?
O38 Mo7 O34 153.71(18) . . ?
O39 Mo7 O40 99.1(2) . . ?
O33 Mo7 O40 155.20(19) . . ?
O38 Mo7 O40 85.59(19) . . ?
O34 Mo7 O40 80.70(19) . . ?
O39 Mo7 O2 169.2(2) . . ?
O33 Mo7 O2 86.36(17) . . ?
O38 Mo7 O2 73.26(16) . . ?
O34 Mo7 O2 81.06(16) . . ?
O40 Mo7 O2 70.83(16) . . ?
O37 Mo8 O31 104.0(2) . . ?
O37 Mo8 O36 103.1(2) . . ?
O31 Mo8 O36 97.3(2) . . ?
O37 Mo8 O32 99.5(2) . . ?
O31 Mo8 O32 86.36(18) . . ?
O36 Mo8 O32 155.47(18) . . ?
O37 Mo8 O38 97.2(2) . . ?
O31 Mo8 O38 156.66(18) . . ?
O36 Mo8 O38 87.18(19) . . ?
O32 Mo8 O38 80.53(18) . . ?
O37 Mo8 O2 168.79(19) . . ?
O31 Mo8 O2 87.22(17) . . ?
O36 Mo8 O2 74.59(17) . . ?
O32 Mo8 O2 81.41(16) . . ?
O38 Mo8 O2 71.84(15) . . ?
O6 Mo9 O8 104.1(2) . . ?
O6 Mo9 O12 102.7(2) . . ?
O8 Mo9 O12 98.02(19) . . ?
O6 Mo9 O13 98.9(2) . . ?
O8 Mo9 O13 154.56(18) . . ?
O12 Mo9 O13 87.38(18) . . ?
O6 Mo9 O9 101.1(2) . . ?
O8 Mo9 O9 84.82(18) . . ?
O12 Mo9 O9 154.54(18) . . ?
O13 Mo9 O9 80.10(17) . . ?
O6 Mo9 O4 169.66(18) . . ?
O8 Mo9 O4 86.18(16) . . ?
O12 Mo9 O4 74.08(16) . . ?
O13 Mo9 O4 71.34(15) . . ?
O9 Mo9 O4 80.91(16) . . ?
O27 Mo10 O34 104.5(2) . . ?
O27 Mo10 O28 103.3(2) . . ?
O34 Mo10 O28 97.4(2) . . ?
O27 Mo10 O16 99.8(2) . . ?
O34 Mo10 O16 153.43(18) . . ?
O28 Mo10 O16 87.14(19) . . ?
O27 Mo10 O26 101.2(2) . . ?
O34 Mo10 O26 84.72(19) . . ?
O28 Mo10 O26 154.01(18) . . ?
O16 Mo10 O26 80.23(18) . . ?
O27 Mo10 O1 169.6(2) . . ?
O34 Mo10 O1 85.71(17) . . ?
O28 Mo10 O1 72.84(16) . . ?
O16 Mo10 O1 70.55(15) . . ?
O26 Mo10 O1 81.53(16) . . ?
O7 Mo11 O9 104.0(2) . . ?
O7 Mo11 O14 102.2(2) . . ?
O9 Mo11 O14 97.07(19) . . ?
O7 Mo11 O10 101.2(2) . . ?
O9 Mo11 O10 86.08(18) . . ?
O14 Mo11 O10 154.84(19) . . ?
O7 Mo11 O15 98.8(2) . . ?
O9 Mo11 O15 155.65(19) . . ?
O14 Mo11 O15 86.24(18) . . ?
O10 Mo11 O15 81.18(17) . . ?
O7 Mo11 O3 169.37(18) . . ?
O9 Mo11 O3 86.29(17) . . ?
O14 Mo11 O3 73.58(17) . . ?
O10 Mo11 O3 81.76(16) . . ?
O15 Mo11 O3 71.46(15) . . ?
O23 Mo12 O32 103.6(2) . . ?
O23 Mo12 O24 101.8(2) . . ?
O32 Mo12 O24 97.51(19) . . ?
O23 Mo12 O22 101.44(19) . . ?
O32 Mo12 O22 84.81(18) . . ?
O24 Mo12 O22 155.37(17) . . ?
O23 Mo12 O14 98.5(2) . . ?
O32 Mo12 O14 155.88(18) . . ?
O24 Mo12 O14 87.29(19) . . ?
O22 Mo12 O14 81.35(18) . . ?
O23 Mo12 O3 169.62(19) . . ?
O32 Mo12 O3 86.56(18) . . ?
O24 Mo12 O3 74.24(16) . . ?
O22 Mo12 O3 81.47(15) . . ?
O14 Mo12 O3 71.95(16) . . ?
N1 C17 C18 121.8(7) . . ?
N1 C17 H19 119.1 . . ?
C18 C17 H19 119.1 . . ?
C18 N2 H2A 120.0 . . ?
C18 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C22 N3 C26 125.1(7) . . ?
C22 N3 H3 117.5 . . ?
C26 N3 H3 117.5 . . ?
C23 N4 H4A 120.0 . . ?
C23 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C43 N5 C47 124.0(8) . . ?
C43 N5 H5A 118.0 . . ?
C47 N5 H5A 118.0 . . ?
C44 N6 H6A 120.0 . . ?
C44 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
P1 O1 Mo1 125.9(2) . . ?
P1 O1 Mo3 125.9(2) . . ?
Mo1 O1 Mo3 89.65(14) . . ?
P1 O1 Mo10 125.8(2) . . ?
Mo1 O1 Mo10 88.93(13) . . ?
Mo3 O1 Mo10 88.94(13) . . ?
P1 O2 Mo8 126.4(2) . . ?
P1 O2 Mo7 125.2(2) . . ?
Mo8 O2 Mo7 89.87(14) . . ?
P1 O2 Mo4 125.6(2) . . ?
Mo8 O2 Mo4 89.04(13) . . ?
Mo7 O2 Mo4 89.05(14) . . ?
P1 O3 Mo12 126.0(2) . . ?
P1 O3 Mo11 125.1(2) . . ?
Mo12 O3 Mo11 89.65(14) . . ?
P1 O3 Mo5 125.9(2) . . ?
Mo12 O3 Mo5 89.53(13) . . ?
Mo11 O3 Mo5 89.21(13) . . ?
P1 O4 Mo6 126.0(2) . . ?
P1 O4 Mo2 125.7(2) . . ?
Mo6 O4 Mo2 89.39(13) . . ?
P1 O4 Mo9 125.7(2) . . ?
Mo6 O4 Mo9 89.17(13) . . ?
Mo2 O4 Mo9 89.15(13) . . ?
Mo9 O8 Mo1 152.0(2) . . ?
Mo11 O9 Mo9 151.1(2) . . ?
Mo1 O10 Mo11 150.6(2) . . ?
Mo3 O11 Mo1 126.2(2) . . ?
Mo9 O12 Mo6 125.5(2) . . ?
Mo2 O13 Mo9 125.7(2) . . ?
Mo11 O14 Mo12 124.8(2) . . ?
Mo5 O15 Mo11 125.4(2) . . ?
Mo1 O16 Mo10 126.9(2) . . ?
Mo3 O18 Mo6 150.4(2) . . ?
Mo6 O20 Mo2 126.6(2) . . ?
Mo2 O22 Mo12 152.1(2) . . ?
Mo12 O24 Mo5 125.2(2) . . ?
Mo5 O26 Mo10 151.7(3) . . ?
Mo10 O28 Mo3 127.4(2) . . ?
Mo4 O29 Mo3 151.8(2) . . ?
Mo6 O30 Mo4 151.4(2) . . ?
Mo8 O31 Mo2 150.4(2) . . ?
Mo12 O32 Mo8 150.5(2) . . ?
Mo7 O33 Mo5 150.7(2) . . ?
Mo10 O34 Mo7 151.9(3) . . ?
Mo8 O36 Mo4 125.0(2) . . ?
Mo7 O38 Mo8 125.0(2) . . ?
Mo4 O40 Mo7 126.3(2) . . ?
C6 O41 C7 117.3(5) . . ?
C9 O42 C8 113.6(5) . . ?
C10 O43 C11 112.9(6) . . ?
C12 O44 C13 118.3(7) . . ?
C14 O45 C15 110.4(5) . . ?
C1 O46 C16 116.9(5) . . ?
C32 O47 C33 116.8(5) . . ?
C34 O48 C35 113.3(6) . . ?
C37 O49 C36 116.6(7) . . ?
C38 O50 C39 115.2(7) . . ?
C40 O51 C41 113.1(6) . . ?
C27 O52 C42 117.5(5) . . ?
O46 C1 C6 116.4(6) . . ?
O46 C1 C2 123.4(6) . . ?
C6 C1 C2 120.1(6) . . ?
C3 C2 C1 118.4(6) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 121.0(7) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 120.1(7) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 O41 124.8(6) . . ?
C5 C6 C1 120.6(7) . . ?
O41 C6 C1 114.6(5) . . ?
O41 C7 C8 109.1(5) . . ?
O41 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O41 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O42 C8 C7 107.3(5) . . ?
O42 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
O42 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
O42 C9 C10 108.9(6) . . ?
O42 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O42 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O43 C10 C9 110.1(6) . . ?
O43 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
O43 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
O43 C11 C12 113.9(7) . . ?
O43 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
O43 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O44 C12 C11 117.6(7) . . ?
O44 C12 H12A 107.9 . . ?
C11 C12 H12A 107.9 . . ?
O44 C12 H12B 107.9 . . ?
C11 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
O44 C13 C14 109.4(6) . . ?
O44 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
O44 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O45 C14 C13 106.4(6) . . ?
O45 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
O45 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.6 . . ?
O45 C15 C16 107.5(5) . . ?
O45 C15 H15A 110.2 . . ?
C16 C15 H15A 110.2 . . ?
O45 C15 H15B 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
O46 C16 C15 107.3(5) . . ?
O46 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
O46 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C21 N1 C17 123.6(7) . . ?
C21 N1 H20 118.2 . . ?
C17 N1 H20 118.2 . . ?
N1 C21 C20 118.6(8) . . ?
N1 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C19 C20 C21 119.2(7) . . ?
C19 C20 H1 120.4 . . ?
C21 C20 H1 120.4 . . ?
C20 C19 C18 119.0(8) . . ?
C20 C19 H17 120.5 . . ?
C18 C19 H17 120.5 . . ?
N2 C18 C17 120.5(7) . . ?
N2 C18 C19 121.9(7) . . ?
C17 C18 C19 117.6(7) . . ?
N3 C22 C23 120.3(8) . . ?
N3 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N4 C23 C24 122.3(7) . . ?
N4 C23 C22 121.1(7) . . ?
C24 C23 C22 116.6(8) . . ?
C23 C24 C25 122.1(7) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 118.7(8) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N3 C26 C25 117.3(9) . . ?
N3 C26 H26 121.4 . . ?
C25 C26 H26 121.4 . . ?
O52 C27 C28 124.5(7) . . ?
O52 C27 C32 116.4(6) . . ?
C28 C27 C32 119.0(7) . . ?
C29 C28 C27 120.3(8) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.4(8) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C31 C30 C29 121.3(8) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 119.8(8) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 O47 125.0(6) . . ?
C31 C32 C27 120.2(7) . . ?
O47 C32 C27 114.8(6) . . ?
O47 C33 C34 108.1(6) . . ?
O47 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
O47 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
O48 C34 C33 107.8(6) . . ?
O48 C34 H34A 110.1 . . ?
C33 C34 H34A 110.1 . . ?
O48 C34 H34B 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.5 . . ?
O48 C35 C36 107.4(7) . . ?
O48 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
O48 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
O49 C36 C35 107.6(7) . . ?
O49 C36 H36A 110.2 . . ?
C35 C36 H36A 110.2 . . ?
O49 C36 H36B 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O49 C37 C38 114.4(8) . . ?
O49 C37 H37A 108.6 . . ?
C38 C37 H37A 108.7 . . ?
O49 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
O50 C38 C37 115.8(8) . . ?
O50 C38 H38A 108.3 . . ?
C37 C38 H38A 108.3 . . ?
O50 C38 H38B 108.3 . . ?
C37 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
O50 C39 C40 110.3(6) . . ?
O50 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
O50 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
O51 C40 C39 109.0(6) . . ?
O51 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
O51 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O51 C41 C42 110.1(6) . . ?
O51 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
O51 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.2 . . ?
C41 C42 O52 108.6(6) . . ?
C41 C42 H42A 110.0 . . ?
O52 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
O52 C42 H42B 110.0 . . ?
H42A C42 H42B 108.3 . . ?
N5 C43 C44 120.5(8) . . ?
N5 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
N6 C44 C45 122.4(8) . . ?
N6 C44 C43 120.5(8) . . ?
C45 C44 C43 117.1(9) . . ?
C46 C45 C44 120.5(9) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 122.1(8) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
N5 C47 C46 115.7(10) . . ?
N5 C47 H47 122.1 . . ?
C46 C47 H47 122.1 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.305
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.257
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1587740'
_audit_update_record             
;
2017-11-27 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            '  C46 H65 Br2 Mo12 N3 O52 S'
_chemical_formula_weight         2835.15

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.959(2)
_cell_length_b                   11.734(2)
_cell_length_c                   16.501(3)
_cell_angle_alpha                70.25(3)
_cell_angle_beta                 79.77(3)
_cell_angle_gamma                83.85(3)
_cell_volume                     1962.8(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1
_cell_measurement_theta_min      3.005
_cell_measurement_theta_max      27.005

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19000
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.37
_reflns_number_total             8737
_reflns_number_gt                8094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0697P)²+1.7797P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8737
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.005

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.0000 1.0000 0.0000 0.0163(2) Uani 1 2 d S . .
Mo1 Mo 0.95644(3) 1.07786(3) 0.196785(19) 0.02455(9) Uani 1 1 d . . .
Mo2 Mo 0.73580(3) 0.89328(3) 0.165541(19) 0.02071(9) Uani 1 1 d . . .
Mo3 Mo 0.80484(3) 0.78235(3) -0.01734(2) 0.02637(9) Uani 1 1 d . . .
Mo4 Mo 1.04568(3) 0.76886(3) 0.204324(19) 0.02294(9) Uani 1 1 d . . .
Mo5 Mo 1.12886(3) 0.70395(3) 0.00123(2) 0.02743(10) Uani 1 1 d . . .
Mo6 Mo 1.30980(3) 0.90694(3) 0.04966(2) 0.02472(9) Uani 1 1 d . . .
Br1 Br 0.75677(5) 0.44097(6) 0.22313(5) 0.06284(17) Uani 1 1 d . . .
N1 N 1.2759(3) 0.3216(3) 0.3272(2) 0.0295(7) Uani 1 1 d . . .
H1A H 1.2692 0.2991 0.3849 0.044 Uiso 1 1 calc R . .
H1B H 1.3196 0.3877 0.3033 0.044 Uiso 1 1 calc R . .
H1C H 1.3142 0.2620 0.3088 0.044 Uiso 1 1 calc R . .
O1 O 0.8712(4) 0.9613(4) 0.0200(3) 0.0183(9) Uani 0.50 1 d P . .
O2 O 1.0810(4) 0.8975(4) 0.0453(3) 0.0189(9) Uani 0.50 1 d P . .
O3 O 0.9570(4) 0.9556(4) 0.0912(3) 0.0187(9) Uani 0.50 1 d P . .
O4 O 1.0034(4) 1.0998(4) 0.0382(3) 0.0183(9) Uani 0.50 1 d P . .
O5 O 1.1852(3) 0.5655(3) 0.0062(2) 0.0405(7) Uani 1 1 d . . .
O6 O 1.2635(4) 0.7780(4) 0.0099(3) 0.0598(12) Uani 1 1 d . . .
O7 O 1.4535(3) 0.8608(3) 0.0684(2) 0.0426(8) Uani 1 1 d . . .
O8 O 1.2890(4) 1.0594(3) 0.0590(2) 0.0560(11) Uani 1 1 d . . .
O9 O 1.2145(4) 0.8319(4) 0.1543(3) 0.0592(11) Uani 1 1 d . . .
O10 O 1.0751(4) 0.6862(4) 0.1266(3) 0.0608(12) Uani 1 1 d . . .
O11 O 0.9481(3) 0.6907(4) 0.0098(3) 0.0708(14) Uani 1 1 d . . .
O12 O 0.7119(3) 0.6877(3) -0.0290(2) 0.0387(7) Uani 1 1 d . . .
O13 O 0.7488(4) 0.7876(3) 0.0928(2) 0.0584(12) Uani 1 1 d . . .
O14 O 0.6649(4) 1.0092(3) 0.0794(2) 0.0541(11) Uani 1 1 d . . .
O15 O 0.6162(3) 0.8393(3) 0.2428(2) 0.0456(8) Uani 1 1 d . . .
O16 O 0.7987(3) 1.0017(3) 0.2045(2) 0.0396(7) Uani 1 1 d . . .
O17 O 0.8709(3) 1.2154(4) 0.1146(3) 0.0719(14) Uani 1 1 d . . .
O18 O 0.9312(3) 1.1138(3) 0.2879(2) 0.0433(8) Uani 1 1 d . . .
O19 O 1.1009(3) 1.1500(4) 0.1369(3) 0.0675(13) Uani 1 1 d . . .
O20 O 1.0254(3) 0.9234(3) 0.2316(3) 0.0467(9) Uani 1 1 d . . .
O21 O 1.0692(4) 0.6659(3) 0.2986(2) 0.0514(9) Uani 1 1 d . . .
O22 O 0.8760(3) 0.7806(3) 0.2109(3) 0.0439(8) Uani 1 1 d . . .
O23 O 0.2632(3) 0.1371(3) 0.50680(18) 0.0368(7) Uani 1 1 d . . .
O24 O 0.2889(4) 0.3831(3) 0.4866(2) 0.0475(8) Uani 1 1 d . . .
O25 O 0.3547(3) 0.5456(3) 0.3173(2) 0.0439(8) Uani 1 1 d . . .
O26 O 0.4839(3) 0.4418(3) 0.19455(19) 0.0355(6) Uani 1 1 d . . .
O27 O 0.4165(3) 0.2136(3) 0.20844(19) 0.0348(6) Uani 1 1 d . . .
O28 O 0.2851(3) 0.0686(3) 0.37092(19) 0.0385(7) Uani 1 1 d . . .
C1 C 0.3295(4) -0.0152(4) 0.4419(3) 0.0351(9) Uani 1 1 d . . .
C2 C 0.3838(5) -0.1289(4) 0.4458(3) 0.0450(11) Uani 1 1 d . . .
H2A H 0.3964 -0.1527 0.3965 0.054 Uiso 1 1 calc R . .
C3 C 0.4194(5) -0.2078(4) 0.5232(4) 0.0529(13) Uani 1 1 d . . .
H3A H 0.4556 -0.2839 0.5251 0.063 Uiso 1 1 calc R . .
C4 C 0.4015(5) -0.1738(5) 0.5972(4) 0.0533(13) Uani 1 1 d . . .
H4A H 0.4236 -0.2276 0.6490 0.064 Uiso 1 1 calc R . .
C5 C 0.3503(5) -0.0584(5) 0.5938(3) 0.0444(11) Uani 1 1 d . . .
H5A H 0.3395 -0.0347 0.6431 0.053 Uiso 1 1 calc R . .
C6 C 0.3153(4) 0.0214(4) 0.5162(3) 0.0345(9) Uani 1 1 d . . .
C7 C 0.2591(5) 0.1797(5) 0.5801(3) 0.0433(11) Uani 1 1 d . . .
H7A H 0.3420 0.1746 0.5944 0.052 Uiso 1 1 calc R . .
H7B H 0.2071 0.1290 0.6305 0.052 Uiso 1 1 calc R . .
C8 C 0.2080(5) 0.3085(5) 0.5577(3) 0.0488(12) Uani 1 1 d . . .
H8A H 0.1258 0.3142 0.5420 0.059 Uiso 1 1 calc R . .
H8B H 0.2011 0.3357 0.6078 0.059 Uiso 1 1 calc R . .
C9 C 0.2452(7) 0.5082(5) 0.4620(4) 0.0633(16) Uani 1 1 d . . .
H9A H 0.2313 0.5357 0.5123 0.076 Uiso 1 1 calc R . .
H9B H 0.1674 0.5178 0.4396 0.076 Uiso 1 1 calc R . .
C10 C 0.3418(7) 0.5818(5) 0.3930(4) 0.0623(16) Uani 1 1 d . . .
H10A H 0.3171 0.6673 0.3784 0.075 Uiso 1 1 calc R . .
H10B H 0.4207 0.5689 0.4146 0.075 Uiso 1 1 calc R . .
C11 C 0.4490(5) 0.6068(4) 0.2502(4) 0.0455(11) Uani 1 1 d . . .
H11A H 0.5289 0.5874 0.2705 0.055 Uiso 1 1 calc R . .
H11B H 0.4321 0.6937 0.2347 0.055 Uiso 1 1 calc R . .
C12 C 0.4522(5) 0.5680(4) 0.1719(3) 0.0457(11) Uani 1 1 d . . .
H12A H 0.3716 0.5851 0.1526 0.055 Uiso 1 1 calc R . .
H12B H 0.5130 0.6126 0.1247 0.055 Uiso 1 1 calc R . .
C13 C 0.5034(4) 0.3998(4) 0.1207(3) 0.0394(10) Uani 1 1 d . . .
H13A H 0.5751 0.4368 0.0804 0.047 Uiso 1 1 calc R . .
H13B H 0.4315 0.4229 0.0908 0.047 Uiso 1 1 calc R . .
C14 C 0.5242(4) 0.2640(5) 0.1509(3) 0.0422(10) Uani 1 1 d . . .
H14A H 0.5385 0.2349 0.1013 0.051 Uiso 1 1 calc R . .
H14B H 0.5963 0.2405 0.1806 0.051 Uiso 1 1 calc R . .
C15 C 0.4190(4) 0.0839(4) 0.2328(3) 0.0382(9) Uani 1 1 d . . .
H15A H 0.4880 0.0478 0.2641 0.046 Uiso 1 1 calc R . .
H15B H 0.4287 0.0594 0.1813 0.046 Uiso 1 1 calc R . .
C16 C 0.2979(5) 0.0429(4) 0.2900(3) 0.0403(10) Uani 1 1 d . . .
H16A H 0.2297 0.0837 0.2592 0.048 Uiso 1 1 calc R . .
H16B H 0.2933 -0.0436 0.3025 0.048 Uiso 1 1 calc R . .
C17 C 1.1517(4) 0.3480(4) 0.3017(3) 0.0288(8) Uani 1 1 d . . .
C18 C 1.1378(4) 0.3849(4) 0.2147(3) 0.0371(9) Uani 1 1 d . . .
H18A H 1.2072 0.3914 0.1721 0.045 Uiso 1 1 calc R . .
C19 C 1.0204(4) 0.4122(4) 0.1913(3) 0.0405(10) Uani 1 1 d . . .
H19A H 1.0103 0.4363 0.1330 0.049 Uiso 1 1 calc R . .
C20 C 0.9184(4) 0.4033(4) 0.2549(3) 0.0395(10) Uani 1 1 d . . .
C21 C 0.9304(5) 0.3623(6) 0.3421(4) 0.0527(13) Uani 1 1 d . . .
H21A H 0.8605 0.3531 0.3846 0.063 Uiso 1 1 calc R . .
C22 C 1.0486(4) 0.3349(5) 0.3655(3) 0.0475(12) Uani 1 1 d . . .
H22A H 1.0584 0.3078 0.4240 0.057 Uiso 1 1 calc R . .
C23 C 0.0000 1.0000 0.5000 0.087(3) Uani 1 2 d S . .
H54A H -0.0278 1.0606 0.4613 0.130 Uiso 0.50 1 d PR . .
H54B H -0.0582 0.9729 0.5418 0.130 Uiso 0.50 1 d PR . .
H54C H 0.0578 1.0216 0.5189 0.130 Uiso 0.50 1 d PR . .
C24 C 0.0543(11) 0.8926(14) 0.4573(7) 0.059(3) Uani 0.50 1 d P . .
N2 N 0.0898(12) 0.8182(14) 0.4288(8) 0.082(4) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.425(4) . ?
S1 O3 1.425(5) 2_775 ?
S1 O1 1.476(5) . ?
S1 O1 1.476(5) 2_775 ?
S1 O2 1.481(5) 2_775 ?
S1 O2 1.481(5) . ?
S1 O4 1.513(4) 2_775 ?
S1 O4 1.513(4) . ?
Mo1 O18 1.665(3) . ?
Mo1 O20 1.828(3) . ?
Mo1 O19 1.835(3) . ?
Mo1 O17 1.993(4) . ?
Mo1 O16 1.995(3) . ?
Mo1 O4 2.504(5) . ?
Mo2 O15 1.668(3) . ?
Mo2 O14 1.826(3) . ?
Mo2 O16 1.846(3) . ?
Mo2 O13 1.977(3) . ?
Mo2 O22 1.993(3) . ?
Mo2 O1 2.510(5) . ?
Mo3 O12 1.663(3) . ?
Mo3 O13 1.832(4) . ?
Mo3 O11 1.840(4) . ?
Mo3 O8 1.989(3) 2_775 ?
Mo3 O19 1.996(4) 2_775 ?
Mo4 O21 1.659(3) . ?
Mo4 O10 1.822(3) . ?
Mo4 O22 1.837(3) . ?
Mo4 O20 1.993(3) . ?
Mo4 O9 1.997(3) . ?
Mo5 O5 1.655(3) . ?
Mo5 O17 1.823(4) 2_775 ?
Mo5 O6 1.840(3) . ?
Mo5 O11 1.979(4) . ?
Mo5 O10 1.992(4) . ?
Mo6 O7 1.657(3) . ?
Mo6 O8 1.834(3) . ?
Mo6 O9 1.838(4) . ?
Mo6 O6 1.984(3) . ?
Mo6 O14 2.003(3) 2_775 ?
Br1 C20 1.901(4) . ?
N1 C17 1.466(5) . ?
O1 O3 1.611(6) . ?
O1 O2 1.721(7) 2_775 ?
O1 O4 1.764(7) 2_775 ?
O2 O3 1.634(6) . ?
O2 O1 1.721(7) 2_775 ?
O2 O4 1.781(7) 2_775 ?
O3 O4 1.707(7) . ?
O4 O1 1.764(7) 2_775 ?
O4 O2 1.781(7) 2_775 ?
O8 Mo3 1.989(3) 2_775 ?
O14 Mo6 2.003(3) 2_775 ?
O17 Mo5 1.823(4) 2_775 ?
O19 Mo3 1.996(4) 2_775 ?
O23 C6 1.384(5) . ?
O23 C7 1.449(5) . ?
O24 C8 1.426(6) . ?
O24 C9 1.437(6) . ?
O25 C11 1.423(6) . ?
O25 C10 1.430(6) . ?
O26 C12 1.420(5) . ?
O26 C13 1.436(5) . ?
O27 C14 1.420(5) . ?
O27 C15 1.436(5) . ?
O28 C1 1.377(5) . ?
O28 C16 1.445(5) . ?
C1 C2 1.387(7) . ?
C1 C6 1.410(6) . ?
C2 C3 1.393(7) . ?
C3 C4 1.384(9) . ?
C4 C5 1.396(8) . ?
C5 C6 1.396(6) . ?
C7 C8 1.500(7) . ?
C9 C10 1.505(9) . ?
C11 C12 1.501(7) . ?
C13 C14 1.505(7) . ?
C15 C16 1.506(7) . ?
C17 C22 1.383(6) . ?
C17 C18 1.384(6) . ?
C18 C19 1.383(6) . ?
C19 C20 1.377(7) . ?
C20 C21 1.380(7) . ?
C21 C22 1.391(7) . ?
C23 C24 1.652(16) . ?
C23 C24 1.652(16) 2_576 ?
C24 N2 1.128(18) . ?

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 S1 O3 179.998(1) . 2_775 ?
O3 S1 O1 67.5(3) . . ?
O3 S1 O1 112.5(3) 2_775 . ?
O3 S1 O1 112.5(3) . 2_775 ?
O3 S1 O1 67.5(3) 2_775 2_775 ?
O1 S1 O1 179.999(2) . 2_775 ?
O3 S1 O2 111.6(3) . 2_775 ?
O3 S1 O2 68.4(3) 2_775 2_775 ?
O1 S1 O2 71.2(3) . 2_775 ?
O1 S1 O2 108.8(3) 2_775 2_775 ?
O3 S1 O2 68.4(3) . . ?
O3 S1 O2 111.6(3) 2_775 . ?
O1 S1 O2 108.8(3) . . ?
O1 S1 O2 71.2(3) 2_775 . ?
O2 S1 O2 179.999(1) 2_775 . ?
O3 S1 O4 109.0(3) . 2_775 ?
O3 S1 O4 71.0(3) 2_775 2_775 ?
O1 S1 O4 72.3(3) . 2_775 ?
O1 S1 O4 107.7(3) 2_775 2_775 ?
O2 S1 O4 107.0(3) 2_775 2_775 ?
O2 S1 O4 73.0(3) . 2_775 ?
O3 S1 O4 71.0(3) . . ?
O3 S1 O4 109.0(3) 2_775 . ?
O1 S1 O4 107.7(3) . . ?
O1 S1 O4 72.3(3) 2_775 . ?
O2 S1 O4 73.0(3) 2_775 . ?
O2 S1 O4 107.0(3) . . ?
O4 S1 O4 180.0(4) 2_775 . ?
O18 Mo1 O20 103.04(18) . . ?
O18 Mo1 O19 104.4(2) . . ?
O20 Mo1 O19 95.92(18) . . ?
O18 Mo1 O17 103.0(2) . . ?
O20 Mo1 O17 152.5(2) . . ?
O19 Mo1 O17 85.83(15) . . ?
O18 Mo1 O16 101.48(16) . . ?
O20 Mo1 O16 86.24(13) . . ?
O19 Mo1 O16 152.78(18) . . ?
O17 Mo1 O16 80.28(16) . . ?
O18 Mo1 O4 160.45(16) . . ?
O20 Mo1 O4 93.85(17) . . ?
O19 Mo1 O4 63.55(19) . . ?
O17 Mo1 O4 62.38(18) . . ?
O16 Mo1 O4 89.25(15) . . ?
O15 Mo2 O14 104.2(2) . . ?
O15 Mo2 O16 103.08(17) . . ?
O14 Mo2 O16 95.17(15) . . ?
O15 Mo2 O13 102.84(19) . . ?
O14 Mo2 O13 86.74(13) . . ?
O16 Mo2 O13 152.66(18) . . ?
O15 Mo2 O22 102.07(17) . . ?
O14 Mo2 O22 152.71(18) . . ?
O16 Mo2 O22 85.77(13) . . ?
O13 Mo2 O22 80.49(14) . . ?
O15 Mo2 O1 161.59(18) . . ?
O14 Mo2 O1 64.61(18) . . ?
O16 Mo2 O1 92.85(16) . . ?
O13 Mo2 O1 63.35(17) . . ?
O22 Mo2 O1 88.10(16) . . ?
O12 Mo3 O13 103.66(18) . . ?
O12 Mo3 O11 105.0(2) . . ?
O13 Mo3 O11 95.59(19) . . ?
O12 Mo3 O8 101.61(17) . 2_775 ?
O13 Mo3 O8 86.31(14) . 2_775 ?
O11 Mo3 O8 152.0(2) . 2_775 ?
O12 Mo3 O19 103.12(18) . 2_775 ?
O13 Mo3 O19 151.8(2) . 2_775 ?
O11 Mo3 O19 85.82(15) . 2_775 ?
O8 Mo3 O19 79.86(17) 2_775 2_775 ?
O21 Mo4 O10 104.7(2) . . ?
O21 Mo4 O22 103.57(19) . . ?
O10 Mo4 O22 95.83(16) . . ?
O21 Mo4 O20 102.93(18) . . ?
O10 Mo4 O20 151.17(18) . . ?
O22 Mo4 O20 85.57(13) . . ?
O21 Mo4 O9 102.5(2) . . ?
O10 Mo4 O9 86.04(14) . . ?
O22 Mo4 O9 152.40(18) . . ?
O20 Mo4 O9 80.03(15) . . ?
O5 Mo5 O17 104.7(2) . 2_775 ?
O5 Mo5 O6 103.36(19) . . ?
O17 Mo5 O6 95.3(2) 2_775 . ?
O5 Mo5 O11 102.7(2) . . ?
O17 Mo5 O11 86.92(16) 2_775 . ?
O6 Mo5 O11 152.3(2) . . ?
O5 Mo5 O10 102.08(18) . . ?
O17 Mo5 O10 152.2(2) 2_775 . ?
O6 Mo5 O10 85.60(15) . . ?
O11 Mo5 O10 80.03(18) . . ?
O7 Mo6 O8 104.76(19) . . ?
O7 Mo6 O9 103.36(19) . . ?
O8 Mo6 O9 95.94(18) . . ?
O7 Mo6 O6 101.56(19) . . ?
O8 Mo6 O6 152.19(19) . . ?
O9 Mo6 O6 86.49(14) . . ?
O7 Mo6 O14 102.06(17) . 2_775 ?
O8 Mo6 O14 86.02(14) . 2_775 ?
O9 Mo6 O14 153.07(19) . 2_775 ?
O6 Mo6 O14 79.85(16) . 2_775 ?
S1 O1 O3 54.8(2) . . ?
S1 O1 O2 54.5(2) . 2_775 ?
O3 O1 O2 92.2(3) . 2_775 ?
S1 O1 O4 54.8(2) . 2_775 ?
O3 O1 O4 90.2(3) . 2_775 ?
O2 O1 O4 87.3(3) 2_775 2_775 ?
S1 O1 Mo2 128.3(3) . . ?
O3 O1 Mo2 73.8(2) . . ?
O2 O1 Mo2 131.3(3) 2_775 . ?
O4 O1 Mo2 137.5(3) 2_775 . ?
S1 O2 O3 54.2(2) . . ?
S1 O2 O1 54.3(2) . 2_775 ?
O3 O2 O1 91.9(3) . 2_775 ?
S1 O2 O4 54.3(2) . 2_775 ?
O3 O2 O4 88.8(3) . 2_775 ?
O1 O2 O4 87.1(3) 2_775 2_775 ?
S1 O3 O1 57.8(2) . . ?
S1 O3 O2 57.4(2) . . ?
O1 O3 O2 95.6(3) . . ?
S1 O3 O4 56.9(2) . . ?
O1 O3 O4 93.3(3) . . ?
O2 O3 O4 92.1(3) . . ?
S1 O4 O3 52.1(2) . . ?
S1 O4 O1 52.9(2) . 2_775 ?
O3 O4 O1 88.1(3) . 2_775 ?
S1 O4 O2 52.7(2) . 2_775 ?
O3 O4 O2 87.1(3) . 2_775 ?
O1 O4 O2 85.4(3) 2_775 2_775 ?
S1 O4 Mo1 125.6(3) . . ?
O3 O4 Mo1 73.6(2) . . ?
O1 O4 Mo1 130.3(3) 2_775 . ?
O2 O4 Mo1 137.2(3) 2_775 . ?
Mo5 O6 Mo6 142.5(2) . . ?
Mo6 O8 Mo3 142.3(2) . 2_775 ?
Mo6 O9 Mo4 141.4(3) . . ?
Mo4 O10 Mo5 143.6(2) . . ?
Mo3 O11 Mo5 142.0(3) . . ?
Mo3 O13 Mo2 142.5(2) . . ?
Mo2 O14 Mo6 142.0(2) . 2_775 ?
Mo2 O16 Mo1 141.19(18) . . ?
Mo5 O17 Mo1 142.0(3) 2_775 . ?
Mo1 O19 Mo3 142.9(3) . 2_775 ?
Mo1 O20 Mo4 142.5(2) . . ?
Mo4 O22 Mo2 142.5(2) . . ?
C6 O23 C7 116.2(3) . . ?
C8 O24 C9 111.9(4) . . ?
C11 O25 C10 112.8(4) . . ?
C12 O26 C13 112.6(4) . . ?
C14 O27 C15 112.9(3) . . ?
C1 O28 C16 119.9(4) . . ?
O28 C1 C2 126.1(4) . . ?
O28 C1 C6 114.8(4) . . ?
C2 C1 C6 119.2(4) . . ?
C1 C2 C3 120.5(5) . . ?
C4 C3 C2 120.5(5) . . ?
C3 C4 C5 119.8(5) . . ?
C6 C5 C4 119.9(5) . . ?
O23 C6 C5 124.0(4) . . ?
O23 C6 C1 115.9(4) . . ?
C5 C6 C1 120.1(4) . . ?
O23 C7 C8 109.8(4) . . ?
O24 C8 C7 109.1(4) . . ?
O24 C9 C10 108.4(5) . . ?
O25 C10 C9 109.1(5) . . ?
O25 C11 C12 109.3(4) . . ?
O26 C12 C11 109.0(4) . . ?
O26 C13 C14 109.5(4) . . ?
O27 C14 C13 107.9(4) . . ?
O27 C15 C16 107.4(4) . . ?
O28 C16 C15 111.8(4) . . ?
C22 C17 C18 120.3(4) . . ?
C22 C17 N1 119.3(4) . . ?
C18 C17 N1 120.3(3) . . ?
C19 C18 C17 119.8(4) . . ?
C20 C19 C18 119.5(4) . . ?
C19 C20 C21 121.3(4) . . ?
C19 C20 Br1 119.7(4) . . ?
C21 C20 Br1 118.9(4) . . ?
C20 C21 C22 119.0(4) . . ?
C17 C22 C21 119.9(4) . . ?
C24 C23 C24 180.0(8) . 2_576 ?
N2 C24 C23 178.9(12) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.37
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         2.484
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.245
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1860928'
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            ' C51 H86 Mo12 N4 O50 P'
_chemical_formula_weight         2737.49

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   13.573(3)
_cell_length_b                   21.542(4)
_cell_length_c                   14.019(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.46(3)
_cell_angle_gamma                90.00
_cell_volume                     4091.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5295
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      68.27

_exptl_crystal_description       Block
_exptl_crystal_colour            Deep-Brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2678
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31715
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14417
_reflns_number_gt                13735
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0595P)²+39.1254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_chemical_absolute_configuration ab
_refine_ls_number_reflns         14146
_refine_ls_number_parameters     1068
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.88525(18) 0.44341(18) 0.47869(19) 0.0170(5) Uani 1 1 d . . .
Mo1 Mo 0.90334(7) 0.45246(5) 0.73294(7) 0.0280(2) Uani 1 1 d . . .
Mo2 Mo 1.06751(8) 0.36046(5) 0.61972(8) 0.0316(2) Uani 1 1 d . . .
Mo3 Mo 1.08285(7) 0.51924(5) 0.60749(8) 0.0305(2) Uani 1 1 d . . .
Mo4 Mo 0.87896(7) 0.27811(5) 0.46636(8) 0.0280(2) Uani 1 1 d . . .
Mo5 Mo 1.07513(8) 0.36889(5) 0.35685(9) 0.0337(3) Uani 1 1 d . . .
Mo6 Mo 1.05180(7) 0.52717(5) 0.34326(8) 0.0309(2) Uani 1 1 d . . .
Mo7 Mo 0.87540(7) 0.60813(5) 0.49141(8) 0.0267(2) Uani 1 1 d . . .
Mo8 Mo 0.69446(7) 0.52323(4) 0.59058(7) 0.0232(2) Uani 1 1 d . . .
Mo9 Mo 0.71606(7) 0.35280(5) 0.60483(7) 0.0253(2) Uani 1 1 d . . .
Mo10 Mo 0.68480(7) 0.36042(5) 0.36094(7) 0.0245(2) Uani 1 1 d . . .
Mo11 Mo 0.88046(7) 0.43381(6) 0.22508(7) 0.0299(2) Uani 1 1 d . . .
Mo12 Mo 0.70249(7) 0.53132(5) 0.34653(7) 0.0233(2) Uani 1 1 d . . .
O1 O 0.8922(6) 0.6853(5) 0.4904(7) 0.039(2) Uani 1 1 d . . .
O2 O 1.1708(7) 0.5667(5) 0.6514(7) 0.042(2) Uani 1 1 d . . .
O3 O 1.1358(6) 0.5755(5) 0.2998(7) 0.038(2) Uani 1 1 d . . .
O4 O 0.9734(6) 0.5777(4) 0.5744(7) 0.033(2) Uani 1 1 d . . .
O5 O 0.9587(6) 0.5799(4) 0.3876(6) 0.0275(18) Uani 1 1 d . . .
O6 O 1.0977(6) 0.5195(4) 0.4810(6) 0.0301(18) Uani 1 1 d . . .
O7 O 0.7722(6) 0.6003(4) 0.5733(6) 0.0275(18) Uani 1 1 d . . .
O8 O 1.0064(6) 0.5077(4) 0.7232(6) 0.0320(19) Uani 1 1 d . . .
O9 O 1.1396(5) 0.4415(5) 0.6313(6) 0.0352(18) Uani 1 1 d . . .
O10 O 1.1266(6) 0.4468(5) 0.3354(6) 0.0371(19) Uani 1 1 d . . .
O11 O 0.9798(6) 0.5035(4) 0.2339(7) 0.039(2) Uani 1 1 d . . .
O12 O 0.7696(6) 0.6024(4) 0.3830(6) 0.0292(18) Uani 1 1 d . . .
O13 O 0.6105(6) 0.5527(4) 0.6609(6) 0.0314(19) Uani 1 1 d . . .
O14 O 0.8862(7) 0.4530(4) 0.8509(6) 0.038(2) Uani 1 1 d . . .
O15 O 1.1568(7) 0.3132(4) 0.6680(8) 0.042(2) Uani 1 1 d . . .
O16 O 1.1603(7) 0.3222(5) 0.3128(8) 0.046(3) Uani 1 1 d . . .
O17 O 0.8591(7) 0.4315(4) 0.1053(5) 0.037(2) Uani 1 1 d . . .
O18 O 0.6106(6) 0.5593(4) 0.2738(6) 0.035(2) Uani 1 1 d . . .
O19 O 0.6381(6) 0.5373(4) 0.4684(6) 0.0312(19) Uani 1 1 d . . .
O20 O 0.8068(6) 0.5043(4) 0.6821(6) 0.0285(18) Uani 1 1 d . . .
O21 O 1.0059(7) 0.3845(4) 0.7280(7) 0.038(2) Uani 1 1 d . . .
O22 O 1.1038(6) 0.3692(4) 0.4859(6) 0.0322(19) Uani 1 1 d . . .
O23 O 0.9883(6) 0.3805(4) 0.2394(7) 0.036(2) Uani 1 1 d . . .
O24 O 0.7920(6) 0.5018(4) 0.2657(6) 0.0287(19) Uani 1 1 d . . .
O25 O 0.6698(5) 0.4389(4) 0.5919(6) 0.0301(17) Uani 1 1 d . . .
O26 O 0.8137(6) 0.3839(4) 0.6885(6) 0.032(2) Uani 1 1 d . . .
O27 O 0.9702(6) 0.3073(4) 0.5723(6) 0.0312(19) Uani 1 1 d . . .
O28 O 0.9697(6) 0.3089(4) 0.3867(7) 0.0312(19) Uani 1 1 d . . .
O29 O 0.7888(6) 0.3807(4) 0.2730(6) 0.0281(18) Uani 1 1 d . . .
O30 O 0.6595(5) 0.4441(4) 0.3602(5) 0.0266(15) Uani 1 1 d . . .
O31 O 0.6388(6) 0.3440(4) 0.4796(6) 0.0272(17) Uani 1 1 d . . .
O32 O 0.7829(6) 0.2828(4) 0.5709(6) 0.0301(19) Uani 1 1 d . . .
O33 O 0.7690(6) 0.2856(4) 0.3820(7) 0.034(2) Uani 1 1 d . . .
O34 O 0.6348(6) 0.3232(4) 0.6786(7) 0.033(2) Uani 1 1 d . . .
O35 O 0.5958(7) 0.3302(4) 0.2850(7) 0.038(2) Uani 1 1 d . . .
O36 O 0.8957(7) 0.2007(4) 0.4660(7) 0.039(2) Uani 1 1 d . . .
O37 O 0.9538(5) 0.4447(4) 0.5704(5) 0.0243(15) Uani 1 1 d . . .
O38 O 0.8192(6) 0.5008(3) 0.4763(6) 0.0263(18) Uani 1 1 d . . .
O39 O 0.9448(5) 0.4426(5) 0.3903(5) 0.0297(17) Uani 1 1 d . . .
O40 O 0.8217(5) 0.3848(3) 0.4782(5) 0.0215(16) Uani 1 1 d . . .
O41 O -0.1043(7) 0.2250(5) 1.0860(7) 0.042(2) Uani 1 1 d . . .
O42 O 0.0665(8) 0.1897(5) 1.1918(7) 0.053(3) Uani 1 1 d . . .
O43 O 0.2558(8) 0.1977(6) 1.1201(8) 0.058(3) Uani 1 1 d . . .
O44 O 0.3082(11) 0.3278(7) 1.1169(9) 0.078(4) Uani 1 1 d . . .
O45 O 0.3748(12) 0.4436(9) 1.0470(8) 0.095(5) Uani 1 1 d . . .
O46 O 0.3621(7) 0.4640(5) 0.8646(7) 0.046(2) Uani 1 1 d . . .
O47 O 0.3713(9) 0.3398(5) 0.8081(10) 0.068(3) Uani 1 1 d . . .
O48 O 0.3007(7) 0.2185(4) 0.8763(7) 0.043(2) Uani 1 1 d . . .
O49 O 0.0854(7) 0.2082(4) 0.8330(7) 0.044(2) Uani 1 1 d . . .
O50 O -0.0946(7) 0.2388(4) 0.9064(6) 0.039(2) Uani 1 1 d . . .
N1 N 0.0952(9) 0.2499(6) 1.0146(8) 0.043(3) Uani 1 1 d . . .
H1A H 0.1392 0.2236 0.9991 0.051 Uiso 1 1 calc R . .
H1B H 0.0449 0.2375 1.0438 0.051 Uiso 1 1 calc R . .
N2 N 0.2012(9) 0.3905(6) 0.9216(12) 0.061(4) Uani 1 1 d . . .
H2A H 0.2531 0.4001 0.8926 0.073 Uiso 1 1 calc R . .
N3 N 0.4102(8) 0.6365(5) 0.4656(10) 0.044(3) Uani 1 1 d . . .
N4 N 1.046(2) 0.0902(13) 0.9865(16) 0.119(9) Uani 1 1 d . . .
C1 C -0.1661(8) 0.2725(6) 0.9480(9) 0.030(3) Uani 1 1 d . . .
C2 C -0.2311(11) 0.3125(6) 0.8967(10) 0.042(3) Uani 1 1 d . . .
H2 H -0.2241 0.3203 0.8322 0.051 Uiso 1 1 calc R . .
C3 C -0.3079(12) 0.3409(7) 0.9457(12) 0.051(4) Uani 1 1 d . . .
H3 H -0.3536 0.3664 0.9128 0.062 Uiso 1 1 calc R . .
C4 C -0.3145(12) 0.3306(7) 1.0420(12) 0.051(4) Uani 1 1 d . . .
H4 H -0.3632 0.3503 1.0748 0.061 Uiso 1 1 calc R . .
C5 C -0.2504(11) 0.2919(7) 1.0887(10) 0.044(3) Uani 1 1 d . . .
H5 H -0.2582 0.2839 1.1530 0.053 Uiso 1 1 calc R . .
C6 C -0.1734(9) 0.2634(5) 1.0452(9) 0.032(3) Uani 1 1 d . . .
C7 C -0.1023(12) 0.2197(8) 1.1882(10) 0.050(4) Uani 1 1 d . . .
H7A H -0.1668 0.2079 1.2084 0.060 Uiso 1 1 calc R . .
H7B H -0.0838 0.2590 1.2180 0.060 Uiso 1 1 calc R . .
C8 C -0.0278(11) 0.1710(8) 1.2157(10) 0.046(4) Uani 1 1 d . . .
H8A H -0.0276 0.1634 1.2839 0.056 Uiso 1 1 calc R . .
H8B H -0.0454 0.1325 1.1829 0.056 Uiso 1 1 calc R . .
C9 C 0.1422(13) 0.1443(8) 1.2092(12) 0.058(4) Uani 1 1 d . . .
H9A H 0.1319 0.1231 1.2689 0.070 Uiso 1 1 calc R . .
H9B H 0.1377 0.1136 1.1585 0.070 Uiso 1 1 calc R . .
C10 C 0.2388(13) 0.1714(8) 1.2141(11) 0.057(4) Uani 1 1 d . . .
H10A H 0.2881 0.1401 1.2310 0.069 Uiso 1 1 calc R . .
H10B H 0.2432 0.2038 1.2623 0.069 Uiso 1 1 calc R . .
C11 C 0.3532(15) 0.2188(13) 1.1136(17) 0.089(7) Uani 1 1 d U . .
H11A H 0.3669 0.2221 1.0467 0.107 Uiso 1 1 calc R . .
H11B H 0.3981 0.1883 1.1427 0.107 Uiso 1 1 calc R . .
C12 C 0.3746(17) 0.2831(13) 1.1627(16) 0.100(8) Uani 1 1 d U . .
H12A H 0.3638 0.2806 1.2303 0.121 Uiso 1 1 calc R . .
H12B H 0.4425 0.2953 1.1555 0.121 Uiso 1 1 calc R . .
C13 C 0.310(3) 0.3839(12) 1.1645(17) 0.140(15) Uani 1 1 d . . .
H13A H 0.2469 0.4039 1.1513 0.168 Uiso 1 1 calc R . .
H13B H 0.3162 0.3751 1.2325 0.168 Uiso 1 1 calc R . .
C14 C 0.383(3) 0.4265(13) 1.1452(14) 0.142(15) Uani 1 1 d . . .
H14A H 0.4477 0.4085 1.1605 0.171 Uiso 1 1 calc R . .
H14B H 0.3766 0.4632 1.1846 0.171 Uiso 1 1 calc R . .
C15 C 0.4594(14) 0.4669(8) 1.0115(12) 0.059(4) Uani 1 1 d . . .
C16 C 0.549(2) 0.4854(10) 1.0650(17) 0.103(10) Uani 1 1 d . . .
H16 H 0.5539 0.4812 1.1312 0.123 Uiso 1 1 calc R . .
C17 C 0.6229(19) 0.5080(10) 1.021(3) 0.099(9) Uani 1 1 d . . .
H17 H 0.6800 0.5184 1.0576 0.119 Uiso 1 1 calc R . .
C18 C 0.6214(14) 0.5170(10) 0.926(3) 0.096(9) Uani 1 1 d . . .
H18 H 0.6756 0.5325 0.8966 0.116 Uiso 1 1 calc R . .
C19 C 0.5327(12) 0.5015(8) 0.8753(12) 0.056(4) Uani 1 1 d . . .
H19 H 0.5292 0.5070 0.8094 0.067 Uiso 1 1 calc R . .
C20 C 0.4517(10) 0.4792(6) 0.9159(11) 0.042(3) Uani 1 1 d . . .
C21 C 0.3648(12) 0.4473(8) 0.7682(10) 0.054(4) Uani 1 1 d . . .
H21A H 0.3971 0.4798 0.7338 0.065 Uiso 1 1 calc R . .
H21B H 0.2979 0.4430 0.7405 0.065 Uiso 1 1 calc R . .
C22 C 0.4206(15) 0.3858(9) 0.7577(14) 0.070(5) Uani 1 1 d . . .
H22A H 0.4216 0.3746 0.6907 0.084 Uiso 1 1 calc R . .
H22B H 0.4881 0.3900 0.7836 0.084 Uiso 1 1 calc R . .
C23 C 0.4227(13) 0.2852(9) 0.816(2) 0.086(7) Uani 1 1 d . . .
H23A H 0.4528 0.2812 0.8799 0.103 Uiso 1 1 calc R . .
H23B H 0.4750 0.2855 0.7715 0.103 Uiso 1 1 calc R . .
C24 C 0.3539(13) 0.2288(8) 0.7936(15) 0.061(5) Uani 1 1 d . . .
H24A H 0.3088 0.2376 0.7389 0.073 Uiso 1 1 calc R . .
H24B H 0.3925 0.1924 0.7794 0.073 Uiso 1 1 calc R . .
C25 C 0.2425(12) 0.1618(7) 0.8678(13) 0.054(4) Uani 1 1 d . . .
H25A H 0.2194 0.1514 0.9299 0.065 Uiso 1 1 calc R . .
H25B H 0.2846 0.1282 0.8486 0.065 Uiso 1 1 calc R . .
C26 C 0.1563(11) 0.1663(7) 0.7981(11) 0.050(4) Uani 1 1 d . . .
H26A H 0.1775 0.1810 0.7373 0.060 Uiso 1 1 calc R . .
H26B H 0.1267 0.1257 0.7883 0.060 Uiso 1 1 calc R . .
C27 C -0.0043(12) 0.2056(8) 0.7722(10) 0.051(4) Uani 1 1 d . . .
H27A H -0.0316 0.1639 0.7722 0.062 Uiso 1 1 calc R . .
H27B H 0.0093 0.2164 0.7072 0.062 Uiso 1 1 calc R . .
C28 C -0.0773(11) 0.2514(7) 0.8108(10) 0.042(3) Uani 1 1 d . . .
H28A H -0.0516 0.2932 0.8057 0.050 Uiso 1 1 calc R . .
H28B H -0.1392 0.2491 0.7724 0.050 Uiso 1 1 calc R . .
C29 C 0.1061(10) 0.3157(6) 0.9912(9) 0.033(3) Uani 1 1 d . . .
C30 C 0.1860(10) 0.3307(7) 0.9461(10) 0.040(3) Uani 1 1 d . . .
H30 H 0.2312 0.3003 0.9314 0.048 Uiso 1 1 calc R . .
C31 C 0.1354(14) 0.4356(8) 0.9422(15) 0.074(5) Uani 1 1 d . . .
H31 H 0.1462 0.4763 0.9230 0.089 Uiso 1 1 calc R . .
C32 C 0.0542(10) 0.4218(7) 0.9904(12) 0.049(4) Uani 1 1 d . . .
H32 H 0.0106 0.4529 1.0062 0.059 Uiso 1 1 calc R . .
C33 C 0.0377(10) 0.3612(7) 1.0153(10) 0.042(3) Uani 1 1 d . . .
H33 H -0.0178 0.3504 1.0476 0.051 Uiso 1 1 calc R . .
C34 C 0.3497(9) 0.6563(6) 0.3764(11) 0.040(3) Uani 1 1 d . . .
H34A H 0.3429 0.7011 0.3774 0.048 Uiso 1 1 calc R . .
H34B H 0.2840 0.6387 0.3789 0.048 Uiso 1 1 calc R . .
C35 C 0.3909(10) 0.6376(7) 0.2810(11) 0.046(3) Uani 1 1 d . . .
H35A H 0.4615 0.6451 0.2836 0.055 Uiso 1 1 calc R . .
H35B H 0.3799 0.5936 0.2699 0.055 Uiso 1 1 calc R . .
C36 C 0.3426(13) 0.6734(8) 0.2022(12) 0.058(4) Uani 1 1 d . . .
H36A H 0.3576 0.7171 0.2114 0.069 Uiso 1 1 calc R . .
H36B H 0.2716 0.6684 0.2032 0.069 Uiso 1 1 calc R . .
C37 C 0.3767(17) 0.6524(14) 0.1030(14) 0.091(8) Uani 1 1 d . . .
H37A H 0.4464 0.6445 0.1079 0.137 Uiso 1 1 calc R . .
H37B H 0.3624 0.6845 0.0568 0.137 Uiso 1 1 calc R . .
H37C H 0.3423 0.6152 0.0833 0.137 Uiso 1 1 calc R . .
C38 C 0.5137(9) 0.6629(7) 0.4662(12) 0.046(4) Uani 1 1 d . . .
H38A H 0.5479 0.6520 0.5266 0.055 Uiso 1 1 calc R . .
H38B H 0.5479 0.6424 0.4162 0.055 Uiso 1 1 calc R . .
C39 C 0.5231(14) 0.7300(8) 0.453(2) 0.085(7) Uani 1 1 d . . .
H39A H 0.4879 0.7516 0.5012 0.102 Uiso 1 1 calc R . .
H39B H 0.4935 0.7416 0.3907 0.102 Uiso 1 1 calc R . .
C40 C 0.6374(17) 0.7506(10) 0.4607(16) 0.075(6) Uani 1 1 d . . .
H40A H 0.6779 0.7212 0.4282 0.090 Uiso 1 1 calc R . .
H40B H 0.6458 0.7916 0.4336 0.090 Uiso 1 1 calc R . .
C41 C 0.661(2) 0.7506(10) 0.5585(16) 0.105(9) Uani 1 1 d . . .
H41A H 0.6052 0.7647 0.5915 0.157 Uiso 1 1 calc R . .
H41B H 0.7160 0.7778 0.5726 0.157 Uiso 1 1 calc R . .
H41C H 0.6781 0.7093 0.5791 0.157 Uiso 1 1 calc R . .
C42 C 0.3558(10) 0.6567(8) 0.5460(12) 0.051(4) Uani 1 1 d . . .
H42A H 0.2878 0.6435 0.5350 0.062 Uiso 1 1 calc R . .
H42B H 0.3560 0.7017 0.5471 0.062 Uiso 1 1 calc R . .
C43 C 0.3944(11) 0.6330(8) 0.6469(13) 0.057(4) Uani 1 1 d . . .
H43A H 0.3821 0.5888 0.6512 0.069 Uiso 1 1 calc R . .
H43B H 0.4652 0.6395 0.6545 0.069 Uiso 1 1 calc R . .
C44 C 0.3469(13) 0.6649(7) 0.7251(12) 0.055(4) Uani 1 1 d . . .
H44A H 0.2762 0.6658 0.7097 0.066 Uiso 1 1 calc R . .
H44B H 0.3699 0.7075 0.7279 0.066 Uiso 1 1 calc R . .
C45 C 0.3653(19) 0.6359(10) 0.8229(15) 0.080(6) Uani 1 1 d . . .
H45A H 0.4279 0.6151 0.8261 0.120 Uiso 1 1 calc R . .
H45B H 0.3140 0.6066 0.8338 0.120 Uiso 1 1 calc R . .
H45C H 0.3657 0.6678 0.8708 0.120 Uiso 1 1 calc R . .
C46 C 0.4226(9) 0.5658(6) 0.4651(11) 0.038(3) Uani 1 1 d . . .
H46A H 0.4601 0.5546 0.4108 0.045 Uiso 1 1 calc R . .
H46B H 0.4616 0.5539 0.5224 0.045 Uiso 1 1 calc R . .
C47 C 0.3287(10) 0.5281(8) 0.4602(15) 0.063(5) Uani 1 1 d . . .
H47A H 0.2823 0.5465 0.5021 0.076 Uiso 1 1 calc R . .
H47B H 0.2990 0.5292 0.3955 0.076 Uiso 1 1 calc R . .
C48 C 0.3481(13) 0.4609(8) 0.4898(14) 0.064(5) Uani 1 1 d . . .
H48A H 0.3801 0.4599 0.5535 0.076 Uiso 1 1 calc R . .
H48B H 0.2859 0.4389 0.4913 0.076 Uiso 1 1 calc R . .
C49 C 0.4066(19) 0.4322(12) 0.428(3) 0.149(15) Uani 1 1 d . . .
H49A H 0.3688 0.4013 0.3921 0.224 Uiso 1 1 calc R . .
H49B H 0.4611 0.4127 0.4626 0.224 Uiso 1 1 calc R . .
H49C H 0.4309 0.4623 0.3843 0.224 Uiso 1 1 calc R . .
C50 C 0.860(2) 0.0860(12) 0.9454(19) 0.116(11) Uani 1 1 d . . .
H50A H 0.8416 0.0432 0.9402 0.175 Uiso 1 1 calc R . .
H50B H 0.8449 0.1066 0.8857 0.175 Uiso 1 1 calc R . .
H50C H 0.8253 0.1055 0.9948 0.175 Uiso 1 1 calc R . .
C51 C 0.966(3) 0.0903(9) 0.9692(16) 0.085(8) 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
P1 O40 1.528(8) . ?
P1 O39 1.519(7) . ?
P1 O38 1.527(8) . ?
P1 O37 1.541(7) . ?
Mo1 O14 1.683(9) . ?
Mo1 O20 1.832(8) . ?
Mo1 O8 1.848(9) . ?
Mo1 O26 1.989(8) . ?
Mo1 O21 2.025(10) . ?
Mo1 O37 2.424(7) . ?
Mo2 O15 1.692(9) . ?
Mo2 O27 1.842(8) . ?
Mo2 O21 1.851(10) . ?
Mo2 O22 1.977(9) . ?
Mo2 O9 2.004(10) . ?
Mo2 O37 2.455(8) . ?
Mo3 O2 1.661(9) . ?
Mo3 O6 1.797(8) . ?
Mo3 O9 1.864(10) . ?
Mo3 O4 1.981(8) . ?
Mo3 O8 1.993(9) . ?
Mo3 O37 2.409(8) . ?
Mo4 O36 1.682(9) . ?
Mo4 O28 1.836(9) . ?
Mo4 O33 1.854(9) . ?
Mo4 O27 1.978(8) . ?
Mo4 O32 2.022(9) . ?
Mo4 O40 2.436(8) . ?
Mo5 O16 1.678(9) . ?
Mo5 O22 1.827(9) . ?
Mo5 O10 1.850(10) . ?
Mo5 O28 1.991(9) . ?
Mo5 O23 1.983(9) . ?
Mo5 O39 2.443(8) . ?
Mo6 O3 1.685(9) . ?
Mo6 O11 1.839(10) . ?
Mo6 O5 1.835(8) . ?
Mo6 O6 2.000(8) . ?
Mo6 O10 2.013(9) . ?
Mo6 O39 2.445(9) . ?
Mo7 O1 1.678(10) . ?
Mo7 O4 1.835(8) . ?
Mo7 O7 1.872(9) . ?
Mo7 O5 1.991(8) . ?
Mo7 O12 2.030(8) . ?
Mo7 O38 2.439(8) . ?
Mo8 O13 1.677(8) . ?
Mo8 O25 1.847(9) . ?
Mo8 O19 1.858(8) . ?
Mo8 O20 1.976(8) . ?
Mo8 O7 1.990(8) . ?
Mo8 O38 2.449(8) . ?
Mo9 O34 1.682(9) . ?
Mo9 O26 1.842(8) . ?
Mo9 O32 1.838(9) . ?
Mo9 O25 1.963(9) . ?
Mo9 O31 1.999(8) . ?
Mo9 O40 2.448(8) . ?
Mo10 O35 1.692(9) . ?
Mo10 O30 1.836(9) . ?
Mo10 O31 1.846(8) . ?
Mo10 O29 1.978(8) . ?
Mo10 O33 1.987(9) . ?
Mo10 O40 2.463(7) . ?
Mo11 O17 1.687(8) . ?
Mo11 O29 1.847(9) . ?
Mo11 O23 1.861(9) . ?
Mo11 O24 1.998(8) . ?
Mo11 O11 2.017(9) . ?
Mo11 O39 2.434(8) . ?
Mo12 O18 1.676(8) . ?
Mo12 O24 1.825(8) . ?
Mo12 O12 1.838(8) . ?
Mo12 O19 1.970(8) . ?
Mo12 O30 1.979(9) . ?
Mo12 O38 2.429(8) . ?
O41 C6 1.351(16) . ?
O41 C7 1.436(16) . ?
O42 C8 1.402(18) . ?
O42 C9 1.429(19) . ?
O43 C11 1.41(2) . ?
O43 C10 1.465(19) . ?
O44 C13 1.38(3) . ?
O44 C12 1.44(3) . ?
O45 C15 1.37(2) . ?
O45 C14 1.42(2) . ?
O46 C20 1.413(17) . ?
O46 C21 1.401(17) . ?
O47 C23 1.37(2) . ?
O47 C22 1.41(2) . ?
O48 C24 1.420(18) . ?
O48 C25 1.457(19) . ?
O49 C26 1.426(17) . ?
O49 C27 1.444(17) . ?
O50 C1 1.371(16) . ?
O50 C28 1.401(16) . ?
N1 C29 1.465(17) . ?
N2 C30 1.35(2) . ?
N2 C31 1.36(2) . ?
N3 C42 1.45(2) . ?
N3 C46 1.534(17) . ?
N3 C34 1.515(19) . ?
N3 C38 1.515(16) . ?
N4 C51 1.10(3) . ?
C1 C2 1.400(18) . ?
C1 C6 1.386(18) . ?
C2 C3 1.42(2) . ?
C3 C4 1.38(2) . ?
C4 C5 1.35(2) . ?
C5 C6 1.385(19) . ?
C7 C8 1.49(2) . ?
C9 C10 1.43(2) . ?
C11 C12 1.56(3) . ?
C13 C14 1.39(3) . ?
C15 C20 1.36(2) . ?
C15 C16 1.45(3) . ?
C16 C17 1.30(4) . ?
C17 C18 1.34(4) . ?
C18 C19 1.40(3) . ?
C19 C20 1.36(2) . ?
C21 C22 1.54(3) . ?
C23 C24 1.55(3) . ?
C25 C26 1.48(2) . ?
C27 C28 1.52(2) . ?
C29 C30 1.327(19) . ?
C29 C33 1.405(18) . ?
C31 C32 1.36(2) . ?
C32 C33 1.37(2) . ?
C34 C35 1.53(2) . ?
C35 C36 1.47(2) . ?
C36 C37 1.56(2) . ?
C38 C39 1.46(2) . ?
C39 C40 1.61(3) . ?
C40 C41 1.39(3) . ?
C42 C43 1.56(2) . ?
C43 C44 1.47(2) . ?
C44 C45 1.51(2) . ?
C46 C47 1.509(19) . ?
C47 C48 1.52(2) . ?
C48 C49 1.36(3) . ?
C50 C51 1.46(4) . ?

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
O40 P1 O39 108.3(5) . . ?
O40 P1 O38 109.8(4) . . ?
O39 P1 O38 109.4(5) . . ?
O40 P1 O37 109.3(5) . . ?
O39 P1 O37 110.9(4) . . ?
O38 P1 O37 109.1(5) . . ?
O14 Mo1 O20 103.9(4) . . ?
O14 Mo1 O8 102.6(4) . . ?
O20 Mo1 O8 96.0(4) . . ?
O14 Mo1 O26 101.2(4) . . ?
O20 Mo1 O26 85.5(3) . . ?
O8 Mo1 O26 155.0(4) . . ?
O14 Mo1 O21 100.0(4) . . ?
O20 Mo1 O21 154.8(4) . . ?
O8 Mo1 O21 86.5(3) . . ?
O26 Mo1 O21 82.0(3) . . ?
O14 Mo1 O37 170.8(4) . . ?
O20 Mo1 O37 85.0(3) . . ?
O8 Mo1 O37 73.6(3) . . ?
O26 Mo1 O37 81.8(3) . . ?
O21 Mo1 O37 71.6(3) . . ?
O15 Mo2 O27 104.5(4) . . ?
O15 Mo2 O21 100.8(5) . . ?
O27 Mo2 O21 96.9(4) . . ?
O15 Mo2 O22 102.9(5) . . ?
O27 Mo2 O22 86.0(4) . . ?
O21 Mo2 O22 154.5(4) . . ?
O15 Mo2 O9 99.0(4) . . ?
O27 Mo2 O9 155.1(3) . . ?
O21 Mo2 O9 86.1(4) . . ?
O22 Mo2 O9 81.1(3) . . ?
O15 Mo2 O37 168.6(4) . . ?
O27 Mo2 O37 86.2(3) . . ?
O21 Mo2 O37 73.6(3) . . ?
O22 Mo2 O37 81.4(3) . . ?
O9 Mo2 O37 71.0(3) . . ?
O2 Mo3 O6 104.1(5) . . ?
O2 Mo3 O9 101.9(4) . . ?
O6 Mo3 O9 96.3(4) . . ?
O2 Mo3 O4 102.0(5) . . ?
O6 Mo3 O4 83.9(4) . . ?
O9 Mo3 O4 155.3(4) . . ?
O2 Mo3 O8 99.9(5) . . ?
O6 Mo3 O8 154.0(4) . . ?
O9 Mo3 O8 88.4(4) . . ?
O4 Mo3 O8 81.4(4) . . ?
O2 Mo3 O37 170.6(4) . . ?
O6 Mo3 O37 85.0(3) . . ?
O9 Mo3 O37 74.2(3) . . ?
O4 Mo3 O37 81.2(3) . . ?
O8 Mo3 O37 71.7(3) . . ?
O36 Mo4 O28 105.1(4) . . ?
O36 Mo4 O33 100.8(4) . . ?
O28 Mo4 O33 97.1(4) . . ?
O36 Mo4 O27 103.8(4) . . ?
O28 Mo4 O27 85.9(4) . . ?
O33 Mo4 O27 153.4(4) . . ?
O36 Mo4 O32 98.3(4) . . ?
O28 Mo4 O32 155.3(4) . . ?
O33 Mo4 O32 85.9(4) . . ?
O27 Mo4 O32 80.9(3) . . ?
O36 Mo4 O40 168.3(4) . . ?
O28 Mo4 O40 85.9(3) . . ?
O33 Mo4 O40 73.3(3) . . ?
O27 Mo4 O40 80.6(3) . . ?
O32 Mo4 O40 71.4(3) . . ?
O16 Mo5 O22 104.8(5) . . ?
O16 Mo5 O10 102.1(5) . . ?
O22 Mo5 O10 95.6(4) . . ?
O16 Mo5 O28 102.0(4) . . ?
O22 Mo5 O28 84.7(4) . . ?
O10 Mo5 O28 155.0(3) . . ?
O16 Mo5 O23 99.1(5) . . ?
O22 Mo5 O23 154.5(4) . . ?
O10 Mo5 O23 87.8(4) . . ?
O28 Mo5 O23 81.8(4) . . ?
O16 Mo5 O39 169.5(4) . . ?
O22 Mo5 O39 85.5(3) . . ?
O10 Mo5 O39 74.1(3) . . ?
O28 Mo5 O39 81.0(3) . . ?
O23 Mo5 O39 71.1(3) . . ?
O3 Mo6 O11 101.9(5) . . ?
O3 Mo6 O5 103.6(4) . . ?
O11 Mo6 O5 96.4(4) . . ?
O3 Mo6 O6 102.8(4) . . ?
O11 Mo6 O6 154.3(4) . . ?
O5 Mo6 O6 84.5(4) . . ?
O3 Mo6 O10 99.1(4) . . ?
O11 Mo6 O10 87.8(4) . . ?
O5 Mo6 O10 155.6(4) . . ?
O6 Mo6 O10 81.6(4) . . ?
O3 Mo6 O39 169.7(4) . . ?
O11 Mo6 O39 74.0(4) . . ?
O5 Mo6 O39 86.4(3) . . ?
O6 Mo6 O39 80.4(3) . . ?
O10 Mo6 O39 71.6(3) . . ?
O1 Mo7 O4 105.4(4) . . ?
O1 Mo7 O7 101.6(4) . . ?
O4 Mo7 O7 96.9(4) . . ?
O1 Mo7 O5 102.3(4) . . ?
O4 Mo7 O5 86.1(4) . . ?
O7 Mo7 O5 154.1(3) . . ?
O1 Mo7 O12 98.3(4) . . ?
O4 Mo7 O12 154.9(4) . . ?
O7 Mo7 O12 86.1(3) . . ?
O5 Mo7 O12 80.9(3) . . ?
O1 Mo7 O38 168.5(4) . . ?
O4 Mo7 O38 85.8(4) . . ?
O7 Mo7 O38 74.1(3) . . ?
O5 Mo7 O38 80.5(3) . . ?
O12 Mo7 O38 71.0(3) . . ?
O13 Mo8 O25 103.7(4) . . ?
O13 Mo8 O19 102.9(4) . . ?
O25 Mo8 O19 96.0(4) . . ?
O13 Mo8 O20 102.8(4) . . ?
O25 Mo8 O20 85.6(3) . . ?
O19 Mo8 O20 153.0(4) . . ?
O13 Mo8 O7 98.0(4) . . ?
O25 Mo8 O7 156.8(3) . . ?
O19 Mo8 O7 86.8(4) . . ?
O20 Mo8 O7 81.8(3) . . ?
O13 Mo8 O38 168.9(4) . . ?
O25 Mo8 O38 86.9(3) . . ?
O19 Mo8 O38 72.0(3) . . ?
O20 Mo8 O38 81.2(3) . . ?
O7 Mo8 O38 72.1(3) . . ?
O34 Mo9 O26 102.7(4) . . ?
O34 Mo9 O32 101.5(4) . . ?
O26 Mo9 O32 96.7(4) . . ?
O34 Mo9 O25 101.4(4) . . ?
O26 Mo9 O25 85.9(3) . . ?
O32 Mo9 O25 155.7(4) . . ?
O34 Mo9 O31 100.1(4) . . ?
O26 Mo9 O31 155.9(4) . . ?
O32 Mo9 O31 86.3(4) . . ?
O25 Mo9 O31 82.0(3) . . ?
O34 Mo9 O40 170.8(4) . . ?
O26 Mo9 O40 85.9(3) . . ?
O32 Mo9 O40 74.0(3) . . ?
O25 Mo9 O40 82.2(3) . . ?
O31 Mo9 O40 71.9(3) . . ?
O35 Mo10 O30 104.4(4) . . ?
O35 Mo10 O31 103.1(5) . . ?
O30 Mo10 O31 96.9(3) . . ?
O35 Mo10 O29 101.7(4) . . ?
O30 Mo10 O29 85.4(3) . . ?
O31 Mo10 O29 153.7(3) . . ?
O35 Mo10 O33 99.4(4) . . ?
O30 Mo10 O33 154.5(3) . . ?
O31 Mo10 O33 86.2(4) . . ?
O29 Mo10 O33 81.1(4) . . ?
O35 Mo10 O40 169.7(4) . . ?
O30 Mo10 O40 85.8(3) . . ?
O31 Mo10 O40 73.9(3) . . ?
O29 Mo10 O40 80.2(3) . . ?
O33 Mo10 O40 70.7(3) . . ?
O17 Mo11 O29 105.4(4) . . ?
O17 Mo11 O23 100.1(4) . . ?
O29 Mo11 O23 96.9(4) . . ?
O17 Mo11 O24 103.6(4) . . ?
O29 Mo11 O24 85.5(3) . . ?
O23 Mo11 O24 154.6(4) . . ?
O17 Mo11 O11 99.0(4) . . ?
O29 Mo11 O11 154.4(4) . . ?
O23 Mo11 O11 86.2(3) . . ?
O24 Mo11 O11 81.2(4) . . ?
O17 Mo11 O39 168.5(4) . . ?
O29 Mo11 O39 85.0(3) . . ?
O23 Mo11 O39 73.2(4) . . ?
O24 Mo11 O39 81.9(3) . . ?
O11 Mo11 O39 71.5(3) . . ?
O18 Mo12 O24 104.3(4) . . ?
O18 Mo12 O12 102.0(4) . . ?
O24 Mo12 O12 97.2(4) . . ?
O18 Mo12 O19 98.7(4) . . ?
O24 Mo12 O19 155.3(4) . . ?
O12 Mo12 O19 86.7(4) . . ?
O18 Mo12 O30 100.8(4) . . ?
O24 Mo12 O30 86.6(3) . . ?
O12 Mo12 O30 155.1(3) . . ?
O19 Mo12 O30 80.2(3) . . ?
O18 Mo12 O38 168.8(4) . . ?
O24 Mo12 O38 86.7(3) . . ?
O12 Mo12 O38 74.1(3) . . ?
O19 Mo12 O38 70.8(3) . . ?
O30 Mo12 O38 81.6(3) . . ?
Mo7 O4 Mo3 151.7(5) . . ?
Mo6 O5 Mo7 150.4(5) . . ?
Mo3 O6 Mo6 155.0(5) . . ?
Mo7 O7 Mo8 124.8(4) . . ?
Mo1 O8 Mo3 125.0(5) . . ?
Mo3 O9 Mo2 125.0(4) . . ?
Mo5 O10 Mo6 125.1(4) . . ?
Mo6 O11 Mo11 125.2(5) . . ?
Mo12 O12 Mo7 125.1(4) . . ?
Mo8 O19 Mo12 127.5(5) . . ?
Mo1 O20 Mo8 152.1(5) . . ?
Mo2 O21 Mo1 125.1(5) . . ?
Mo5 O22 Mo2 152.7(5) . . ?
Mo11 O23 Mo5 126.3(5) . . ?
Mo12 O24 Mo11 150.0(5) . . ?
Mo8 O25 Mo9 150.8(4) . . ?
Mo9 O26 Mo1 150.8(5) . . ?
Mo2 O27 Mo4 150.7(5) . . ?
Mo4 O28 Mo5 151.5(5) . . ?
Mo11 O29 Mo10 152.3(5) . . ?
Mo10 O30 Mo12 151.2(4) . . ?
Mo10 O31 Mo9 125.8(4) . . ?
Mo9 O32 Mo4 125.3(5) . . ?
Mo4 O33 Mo10 126.8(5) . . ?
P1 O37 Mo3 125.9(4) . . ?
P1 O37 Mo1 126.5(4) . . ?
Mo3 O37 Mo1 89.7(3) . . ?
P1 O37 Mo2 124.0(5) . . ?
Mo3 O37 Mo2 89.7(2) . . ?
Mo1 O37 Mo2 89.7(2) . . ?
P1 O38 Mo12 126.2(5) . . ?
P1 O38 Mo7 125.9(4) . . ?
Mo12 O38 Mo7 89.7(3) . . ?
P1 O38 Mo8 125.0(5) . . ?
Mo12 O38 Mo8 89.5(2) . . ?
Mo7 O38 Mo8 88.9(3) . . ?
P1 O39 Mo11 126.8(4) . . ?
P1 O39 Mo5 126.2(5) . . ?
Mo11 O39 Mo5 89.4(3) . . ?
P1 O39 Mo6 124.4(5) . . ?
Mo11 O39 Mo6 89.2(3) . . ?
Mo5 O39 Mo6 89.1(2) . . ?
P1 O40 Mo4 126.7(4) . . ?
P1 O40 Mo9 125.8(4) . . ?
Mo4 O40 Mo9 89.2(2) . . ?
P1 O40 Mo10 125.6(4) . . ?
Mo4 O40 Mo10 89.1(2) . . ?
Mo9 O40 Mo10 88.4(2) . . ?
C6 O41 C7 116.2(11) . . ?
C8 O42 C9 114.8(12) . . ?
C11 O43 C10 112.6(13) . . ?
C13 O44 C12 112(2) . . ?
C15 O45 C14 115.2(18) . . ?
C20 O46 C21 118.6(12) . . ?
C23 O47 C22 112.9(14) . . ?
C24 O48 C25 111.4(12) . . ?
C26 O49 C27 109.6(11) . . ?
C1 O50 C28 117.9(10) . . ?
C30 N2 C31 120.9(13) . . ?
C42 N3 C46 111.3(12) . . ?
C42 N3 C34 106.4(10) . . ?
C46 N3 C34 109.2(11) . . ?
C42 N3 C38 113.5(12) . . ?
C46 N3 C38 105.7(10) . . ?
C34 N3 C38 110.8(11) . . ?
O50 C1 C2 123.2(12) . . ?
O50 C1 C6 116.0(10) . . ?
C2 C1 C6 120.8(12) . . ?
C1 C2 C3 118.3(13) . . ?
C4 C3 C2 119.9(15) . . ?
C5 C4 C3 119.9(15) . . ?
C4 C5 C6 122.9(14) . . ?
O41 C6 C5 127.4(12) . . ?
O41 C6 C1 114.4(11) . . ?
C5 C6 C1 118.1(12) . . ?
O41 C7 C8 106.6(12) . . ?
O42 C8 C7 110.5(13) . . ?
C10 C9 O42 111.9(14) . . ?
C9 C10 O43 108.0(12) . . ?
O43 C11 C12 114.1(19) . . ?
O44 C12 C11 107.5(15) . . ?
C14 C13 O44 119(3) . . ?
C13 C14 O45 110(2) . . ?
C20 C15 O45 114.3(14) . . ?
C20 C15 C16 117.9(19) . . ?
O45 C15 C16 127.4(19) . . ?
C17 C16 C15 120(2) . . ?
C16 C17 C18 124(2) . . ?
C17 C18 C19 116(2) . . ?
C20 C19 C18 124.1(19) . . ?
C19 C20 C15 117.7(15) . . ?
C19 C20 O46 124.2(14) . . ?
C15 C20 O46 117.9(13) . . ?
O46 C21 C22 110.8(14) . . ?
O47 C22 C21 107.9(14) . . ?
O47 C23 C24 111.1(15) . . ?
O48 C24 C23 106.7(16) . . ?
O48 C25 C26 113.7(13) . . ?
O49 C26 C25 109.8(11) . . ?
O49 C27 C28 108.0(11) . . ?
O50 C28 C27 111.3(11) . . ?
C30 C29 C33 121.0(13) . . ?
C30 C29 N1 116.0(12) . . ?
C33 C29 N1 122.9(13) . . ?
N2 C30 C29 119.7(12) . . ?
N2 C31 C32 120.7(16) . . ?
C31 C32 C33 118.9(14) . . ?
C32 C33 C29 118.7(13) . . ?
N3 C34 C35 116.0(10) . . ?
C36 C35 C34 110.3(13) . . ?
C35 C36 C37 112.0(16) . . ?
C39 C38 N3 117.2(12) . . ?
C38 C39 C40 110.7(15) . . ?
C41 C40 C39 103(2) . . ?
N3 C42 C43 116.6(12) . . ?
C44 C43 C42 112.5(12) . . ?
C43 C44 C45 115.2(14) . . ?
C47 C46 N3 116.2(11) . . ?
C48 C47 C46 111.4(12) . . ?
C49 C48 C47 111(2) . . ?
N4 C51 C50 176(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.141
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.220
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1587741'
_audit_update_record             
;
2017-11-27 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_audit_creation_date             2017-10-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'Mo12 O40 P, 3(C6 H7 Br N), 3(C16 H24 O6), 2(C2 H3 N)'
_chemical_formula_sum            'C70 H99 Br3 Mo12 N5 O58 P'
_chemical_formula_weight         3360.52
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 '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           7
_space_group_name_H-M_alt        Pc
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   17.634(4)
_cell_length_b                   16.955(3)
_cell_length_c                   18.481(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.71(3)
_cell_angle_gamma                90
_cell_volume                     5234(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2592
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.647
_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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3284
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36520
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         3.028
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                16233
_reflns_number_total             17702
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.442
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.227
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1358
_refine_ls_number_reflns         17702
_refine_ls_number_restraints     669
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1202P)²+18.6403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.1909
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.57(3)
 0.43(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H,H) groups
3. Restrained distances
 C69-C70
 1.54 with sigma of 0.001
 C70-N5
 1.16 with sigma of 0.001
 C69-N5
 2.7 with sigma of 0.001
 C67-C68
 1.54 with sigma of 0.001
 C68-N4
 1.16 with sigma of 0.001
 C67-N4
 2.7 with sigma of 0.001
 C9-C10
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O56) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Br2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C67, C68, N4, C69, C70, N5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33,
  C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48,
 C49, C50, C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64,
  C65, C66, C67, C68, C69, C70, N1, N2, N3, N4, N5, O1, O2, O3, O4, O5, O6, O7,
 O8, O9, O10, O11, O12, O13, O14, O15, O16, O17, O18, O19, O20, O21, O22, O23,
 O24, O25, O26, O27, O28, O29, O30, O31, O32, O33, O34, O35, O36, O37, O38, O39,
  O40, O41, O42, O43, O44, O45, O46, O47, O48, O49, O50, O51, O52, O53, O54,
 O55, O56, O57, O58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Br2A)=1-FVAR(1)
 Sof(Br2)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C38(H38A,H38B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B),
  C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,
 H59B), C60(H60A,H60B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C18(H18), C19(H19), C21(H21), C22(H22),
 C24(H24), C25(H25), C26(H26), C27(H27), C40(H40), C41(H41), C43(H43), C44(H44),
  C46(H46), C47(H47), C48(H48), C49(H49), C62(H62), C63(H63), C65(H65), C66(H66)
7.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), N3(H3A,H3B,H3C), C67(H67A,H67B,H67C),
 C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_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
P1 P 0.9153(3) 0.7429(3) 0.8618(3) 0.0301(7) Uani 1 1 d . . . . .
Mo1 Mo 1.00217(18) 0.55892(9) 0.83984(19) 0.0525(5) Uani 1 1 d . . . . .
Mo2 Mo 1.08775(16) 0.67889(9) 1.01154(17) 0.0380(3) Uani 1 1 d . . . . .
Mo3 Mo 0.89384(18) 0.58302(10) 0.97655(18) 0.0493(4) Uani 1 1 d . . . . .
Mo4 Mo 1.04584(17) 0.72445(11) 0.75016(18) 0.0459(4) Uani 1 1 d . . . . .
Mo5 Mo 1.09624(16) 0.85502(8) 0.91663(17) 0.0327(3) Uani 1 1 d . . . . .
Mo6 Mo 0.98141(17) 0.84303(10) 1.03888(18) 0.0425(4) Uani 1 1 d . . . . .
Mo7 Mo 0.78268(18) 0.75367(13) 0.97059(18) 0.0547(5) Uani 1 1 d . . . . .
Mo8 Mo 0.73595(17) 0.63042(10) 0.81295(17) 0.0423(4) Uani 1 1 d . . . . .
Mo9 Mo 0.85621(17) 0.64061(10) 0.68526(18) 0.0453(4) Uani 1 1 d . . . . .
Mo10 Mo 0.93064(18) 0.90372(10) 0.74535(18) 0.0485(4) Uani 1 1 d . . . . .
Mo11 Mo 0.82746(17) 0.92882(10) 0.87563(19) 0.0528(4) Uani 1 1 d . . . . .
Mo12 Mo 0.74531(17) 0.81365(10) 0.71334(18) 0.0403(4) Uani 1 1 d . . . . .
Br1 Br 0.6643(2) 0.9864(3) 0.0479(2) 0.1135(12) Uani 1 1 d . . . . .
Br2 Br 0.3997(7) 0.8920(5) 0.3814(4) 0.079(2) Uani 0.72(4) 1 d . . P A 1
Br3 Br 0.4251(3) 0.3870(3) 0.8528(2) 0.1126(13) Uani 1 1 d . . . . .
O1 O 0.8561(6) 0.6969(8) 0.8897(7) 0.043(3) Uani 1 1 d . U . . .
O2 O 0.9871(7) 0.7680(7) 0.9244(7) 0.042(3) Uani 1 1 d . U . . .
O3 O 0.9419(6) 0.6890(8) 0.8047(7) 0.043(3) Uani 1 1 d . U . . .
O4 O 0.8711(7) 0.8137(8) 0.8142(7) 0.045(3) Uani 1 1 d . U . . .
O5 O 1.0500(8) 0.4744(7) 0.8457(9) 0.054(3) Uani 1 1 d . U . . .
O6 O 0.9385(10) 0.5406(9) 0.8997(11) 0.069(4) Uani 1 1 d . U . . .
O7 O 0.8926(11) 0.5018(10) 1.0256(11) 0.083(6) Uani 1 1 d . U . B -1
O8 O 1.1612(10) 0.6399(11) 1.0818(10) 0.076(5) Uani 1 1 d . U . . .
O9 O 1.0736(9) 0.6147(9) 0.9277(10) 0.062(4) Uani 1 1 d . U . . .
O10 O 0.9912(10) 0.6252(11) 1.0240(12) 0.079(6) Uani 1 1 d . U . . .
O11 O 1.0657(8) 0.6212(9) 0.7839(9) 0.061(4) Uani 1 1 d . U . . .
O12 O 1.1374(10) 0.7598(8) 0.9781(8) 0.054(4) Uani 1 1 d . U . . .
O13 O 1.0483(11) 0.7594(8) 1.0671(10) 0.065(5) Uani 1 1 d . U . . .
O14 O 0.8323(11) 0.6519(12) 1.0134(10) 0.081(5) Uani 1 1 d . U . . .
O15 O 0.7898(10) 0.5605(11) 0.8881(8) 0.074(5) Uani 1 1 d . U . . .
O16 O 0.9268(9) 0.5499(11) 0.7417(11) 0.075(5) Uani 1 1 d . U . . .
O17 O 1.1042(8) 0.7289(10) 0.6965(8) 0.060(4) Uani 1 1 d . U . . .
O18 O 1.0996(9) 0.7770(9) 0.8353(8) 0.058(4) Uani 1 1 d . U . . .
O19 O 1.1790(8) 0.9066(8) 0.9278(11) 0.063(4) Uani 1 1 d . U . . .
O20 O 1.0622(8) 0.8880(7) 0.9950(8) 0.046(3) Uani 1 1 d . U . . .
O21 O 1.0020(9) 0.8967(10) 1.1166(10) 0.064(4) Uani 1 1 d . U . . .
O22 O 0.8923(8) 0.7892(9) 1.0291(8) 0.056(3) Uani 1 1 d . U . . .
O23 O 0.7287(9) 0.7681(10) 1.0299(9) 0.063(4) Uani 1 1 d . U . . .
O24 O 0.7124(10) 0.6956(10) 0.8917(8) 0.065(4) Uani 1 1 d . U . . .
O25 O 0.6473(9) 0.5842(10) 0.7789(12) 0.073(5) Uani 1 1 d . U . . .
O26 O 0.7858(10) 0.6044(9) 0.7458(9) 0.060(4) Uani 1 1 d . U . . .
O27 O 0.8145(11) 0.5902(10) 0.6039(9) 0.068(4) Uani 1 1 d . U . C -1
O28 O 0.9489(8) 0.6777(8) 0.6657(8) 0.053(3) Uani 1 1 d . U . . .
O29 O 0.7744(7) 0.8419(10) 0.9141(9) 0.062(4) Uani 1 1 d . U . . .
O30 O 0.9122(7) 0.9151(9) 0.9566(9) 0.062(4) Uani 1 1 d . U . . .
O31 O 1.0205(9) 0.9059(7) 0.8387(8) 0.053(3) Uani 1 1 d . U . . .
O32 O 0.9786(10) 0.8201(10) 0.7181(8) 0.069(5) Uani 1 1 d . U . . .
O33 O 0.7955(10) 0.7305(9) 0.6665(9) 0.061(4) Uani 1 1 d . U . . .
O34 O 0.7088(10) 0.7332(9) 0.7566(9) 0.058(4) Uani 1 1 d . U . . .
O35 O 0.7418(10) 0.8905(10) 0.7785(11) 0.072(5) Uani 1 1 d . U . . .
O36 O 0.8833(10) 0.9643(10) 0.8158(12) 0.083(6) Uani 1 1 d . U . . .
O37 O 0.8288(11) 0.8768(10) 0.6870(12) 0.081(5) Uani 1 1 d . U . . .
O38 O 0.7829(9) 1.0090(9) 0.8943(10) 0.067(4) Uani 1 1 d . U . . .
O39 O 0.9524(11) 0.9787(9) 0.6982(9) 0.072(5) Uani 1 1 d . U . . .
O40 O 0.6663(10) 0.8336(13) 0.6384(11) 0.085(6) Uani 1 1 d . U . . .
O41 O 0.9830(10) 0.7199(11) 0.2484(10) 0.071(4) Uani 1 1 d . U . . .
O42 O 0.8549(14) 0.6401(10) 0.2615(10) 0.084(5) Uani 1 1 d . U . . .
O43 O 0.7745(15) 0.6938(14) 0.3582(15) 0.107(6) Uani 1 1 d . U . . .
O44 O 0.8485(15) 0.7862(12) 0.4750(12) 0.092(5) Uani 1 1 d . U . . .
O45 O 0.9747(14) 0.8805(11) 0.4646(14) 0.097(6) Uani 1 1 d . U . . .
O46 O 1.0472(18) 0.8332(13) 0.351(2) 0.137(10) Uani 1 1 d . U . . .
O47 O 0.4817(7) 0.8732(10) 0.7962(9) 0.058(3) Uani 1 1 d . U . . .
O48 O 0.5489(9) 1.0203(13) 0.7771(12) 0.089(5) Uani 1 1 d . U . . .
O49 O 0.4514(14) 1.1540(14) 0.7286(12) 0.102(6) Uani 1 1 d . U . . .
O50 O 0.2906(11) 1.1227(10) 0.6747(13) 0.080(5) Uani 1 1 d . U . . .
O51 O 0.2238(8) 0.9794(9) 0.6989(8) 0.054(3) Uani 1 1 d . U . . .
O52 O 0.3294(8) 0.8544(8) 0.7514(9) 0.053(3) Uani 1 1 d . U . . .
O53 O 0.5056(8) 0.6441(7) 0.9809(9) 0.049(3) Uani 1 1 d . U . . .
O54 O 0.6041(8) 0.5121(8) 1.0322(9) 0.051(3) Uani 1 1 d . U . . .
O55 O 0.5309(10) 0.3715(10) 1.0572(13) 0.087(6) Uani 1 1 d . U . . .
O56 O 0.3764(13) 0.3611(13) 1.0324(16) 0.112(7) Uani 1 1 d . U . . .
O57 O 0.2771(9) 0.4919(9) 0.9543(10) 0.066(4) Uani 1 1 d . U . . .
O58 O 0.3515(7) 0.6308(8) 0.9366(8) 0.048(3) Uani 1 1 d . U . . .
N1 N 0.8793(13) 0.8024(13) 0.3173(11) 0.078(6) Uani 1 1 d . U . . .
H1A H 0.866774 0.810605 0.359648 0.116 Uiso 1 1 calc GR . . . .
H1B H 0.929953 0.816261 0.325157 0.116 Uiso 1 1 calc GR . . . .
H1C H 0.872959 0.751568 0.304801 0.116 Uiso 1 1 calc GR . . . .
N2 N 0.3861(8) 0.9879(9) 0.6924(9) 0.045(3) Uani 1 1 d . U . . .
H2A H 0.372137 1.038501 0.689970 0.067 Uiso 1 1 calc GR . . . .
H2B H 0.434552 0.981869 0.726475 0.067 Uiso 1 1 calc GR . . . .
H2C H 0.350845 0.959260 0.706451 0.067 Uiso 1 1 calc GR . . . .
N3 N 0.4409(9) 0.4849(9) 0.5410(8) 0.041(3) Uani 1 1 d . U . . .
H3A H 0.393289 0.504140 0.514104 0.061 Uiso 1 1 calc GR . . . .
H3B H 0.452963 0.444362 0.515993 0.061 Uiso 1 1 calc GR . . . .
H3C H 0.477939 0.522263 0.547446 0.061 Uiso 1 1 calc GR . . . .
N4 N 1.1327(12) 0.7151(16) 0.5262(15) 0.115(6) Uani 1 1 d D U . . .
N5 N 0.2276(8) 0.5445(13) 0.7059(13) 0.089(4) Uani 1 1 d D U . . .
C1 C 1.0969(19) 0.791(3) 0.317(2) 0.114(11) Uani 1 1 d . U . . .
C2 C 1.1743(19) 0.794(2) 0.349(2) 0.112(9) Uani 1 1 d . U . . .
H2 H 1.194183 0.829515 0.389783 0.135 Uiso 1 1 calc R . . . .
C3 C 1.2293(17) 0.749(2) 0.328(2) 0.110(9) Uani 1 1 d . U . . .
H3 H 1.284420 0.755864 0.348635 0.132 Uiso 1 1 calc R . . . .
C4 C 1.1920(19) 0.692(3) 0.271(2) 0.112(9) Uani 1 1 d . U . . .
H4 H 1.224285 0.660920 0.251728 0.134 Uiso 1 1 calc R . . . .
C5 C 1.1188(17) 0.683(2) 0.2461(16) 0.097(8) Uani 1 1 d . U . . .
H5 H 1.097466 0.643385 0.210775 0.117 Uiso 1 1 calc R . . . .
C6 C 1.0652(16) 0.734(2) 0.2714(14) 0.084(7) Uani 1 1 d . U . . .
C7 C 0.9493(17) 0.6525(14) 0.2048(15) 0.071(5) Uani 1 1 d . U . . .
H7A H 0.975415 0.605702 0.231626 0.085 Uiso 1 1 calc R . . . .
H7B H 0.959424 0.654733 0.156291 0.085 Uiso 1 1 calc R . . . .
C8 C 0.8630(17) 0.6459(14) 0.1906(13) 0.067(5) Uani 1 1 d . U . . .
H8A H 0.835330 0.692138 0.163908 0.081 Uiso 1 1 calc R . . . .
H8B H 0.841641 0.599482 0.160222 0.081 Uiso 1 1 calc R . . . .
C9 C 0.778(3) 0.616(2) 0.258(2) 0.128(12) Uani 1 1 d D U . . .
H9A H 0.769264 0.562561 0.239609 0.154 Uiso 1 1 calc R . . . .
H9B H 0.738974 0.649493 0.221666 0.154 Uiso 1 1 calc R . . . .
C10 C 0.763(2) 0.621(2) 0.332(2) 0.116(12) Uani 1 1 d D U . . .
H10A H 0.709070 0.604359 0.325880 0.139 Uiso 1 1 calc R . . . .
H10B H 0.799788 0.585573 0.368118 0.139 Uiso 1 1 calc R . . . .
C11 C 0.755(3) 0.703(3) 0.419(3) 0.141(11) Uani 1 1 d . U . . .
H11A H 0.777868 0.659328 0.452520 0.169 Uiso 1 1 calc R . . . .
H11B H 0.696958 0.696511 0.403694 0.169 Uiso 1 1 calc R . . . .
C12 C 0.774(2) 0.775(2) 0.465(2) 0.103(7) Uani 1 1 d . U . . .
H12A H 0.742274 0.819244 0.438371 0.124 Uiso 1 1 calc R . . . .
H12B H 0.764680 0.767941 0.513595 0.124 Uiso 1 1 calc R . . . .
C13 C 0.874(3) 0.854(2) 0.5230(17) 0.102(8) Uani 1 1 d . U . . .
H13A H 0.847084 0.900740 0.497508 0.123 Uiso 1 1 calc R . . . .
H13B H 0.862259 0.847035 0.570292 0.123 Uiso 1 1 calc R . . . .
C14 C 0.954(3) 0.861(2) 0.538(3) 0.130(11) Uani 1 1 d . U . . .
H14A H 0.979933 0.811873 0.559102 0.156 Uiso 1 1 calc R . . . .
H14B H 0.974347 0.902224 0.575045 0.156 Uiso 1 1 calc R . . . .
C15 C 1.055(2) 0.905(2) 0.473(3) 0.128(10) Uani 1 1 d . U . . .
H15A H 1.094084 0.868105 0.502740 0.153 Uiso 1 1 calc R . . . .
H15B H 1.066108 0.957106 0.496188 0.153 Uiso 1 1 calc R . . . .
C16 C 1.056(2) 0.9081(18) 0.384(3) 0.114(9) Uani 1 1 d . U . . .
H16A H 1.012403 0.941539 0.354077 0.137 Uiso 1 1 calc R . . . .
H16B H 1.105705 0.931062 0.382964 0.137 Uiso 1 1 calc R . . . .
C17 C 0.8274(16) 0.8491(14) 0.2559(13) 0.067(5) Uani 1 1 d . U . . .
C18 C 0.8566(14) 0.8678(16) 0.1958(13) 0.071(6) Uani 1 1 d . U . . .
H18 H 0.907102 0.850805 0.196813 0.085 Uiso 1 1 calc R . . . .
C19 C 0.8087(13) 0.9126(14) 0.1340(13) 0.065(5) Uani 1 1 d . U . . .
H19 H 0.828024 0.929728 0.095383 0.078 Uiso 1 1 calc R . . . .
C20 C 0.7333(15) 0.9297(17) 0.1327(15) 0.079(7) Uani 1 1 d . U . . .
C21 C 0.7045(19) 0.915(3) 0.193(2) 0.129(15) Uani 1 1 d . U . . .
H21 H 0.660024 0.940183 0.198626 0.154 Uiso 1 1 calc R . . . .
C22 C 0.753(3) 0.854(5) 0.247(3) 0.26(4) Uani 1 1 d . U . . .
H22 H 0.729703 0.820821 0.273373 0.307 Uiso 1 1 calc R . . . .
C23 C 0.3746(12) 0.7872(13) 0.7584(11) 0.051(4) Uani 1 1 d . U . . .
C24 C 0.3433(18) 0.7102(15) 0.7437(16) 0.076(6) Uani 1 1 d . U . . .
H24 H 0.288343 0.701581 0.727610 0.091 Uiso 1 1 calc R . . . .
C25 C 0.397(2) 0.6465(16) 0.7539(18) 0.091(7) Uani 1 1 d . U . . .
H25 H 0.377645 0.595639 0.741254 0.109 Uiso 1 1 calc R . . . .
C26 C 0.474(2) 0.659(2) 0.781(2) 0.097(8) Uani 1 1 d . U . . .
H26 H 0.507042 0.615146 0.793512 0.116 Uiso 1 1 calc R . . . .
C27 C 0.5087(16) 0.7325(17) 0.7924(13) 0.073(6) Uani 1 1 d . U . . .
H27 H 0.563729 0.737776 0.803582 0.088 Uiso 1 1 calc R . . . .
C28 C 0.4588(13) 0.8012(16) 0.7866(12) 0.060(4) Uani 1 1 d . U . . .
C29 C 0.5660(12) 0.8844(19) 0.8276(15) 0.076(6) Uani 1 1 d . U . . .
H29A H 0.591891 0.871066 0.790130 0.091 Uiso 1 1 calc R . . . .
H29B H 0.587926 0.851093 0.872090 0.091 Uiso 1 1 calc R . . . .
C30 C 0.5787(13) 0.9669(19) 0.8486(14) 0.079(6) Uani 1 1 d . U . . .
H30A H 0.635314 0.976220 0.874124 0.095 Uiso 1 1 calc R . . . .
H30B H 0.550220 0.980077 0.884027 0.095 Uiso 1 1 calc R . . . .
C31 C 0.5694(17) 1.105(2) 0.795(2) 0.099(8) Uani 1 1 d . U . . .
H31A H 0.627010 1.112640 0.811630 0.118 Uiso 1 1 calc R . . . .
H31B H 0.549365 1.123132 0.835266 0.118 Uiso 1 1 calc R . . . .
C32 C 0.530(2) 1.152(2) 0.721(3) 0.130(14) Uani 1 1 d . U . . .
H32A H 0.552502 1.204562 0.722190 0.157 Uiso 1 1 calc R . . . .
H32B H 0.530979 1.124301 0.675576 0.157 Uiso 1 1 calc R . . . .
C33 C 0.396(2) 1.1940(18) 0.665(2) 0.098(9) Uani 1 1 d . U . . .
H33A H 0.409929 1.249419 0.669751 0.118 Uiso 1 1 calc R . . . .
H33B H 0.405456 1.175108 0.619104 0.118 Uiso 1 1 calc R . . . .
C34 C 0.312(2) 1.1898(17) 0.651(2) 0.097(9) Uani 1 1 d . U . . .
H34A H 0.295063 1.233183 0.676411 0.117 Uiso 1 1 calc R . . . .
H34B H 0.284079 1.195143 0.596300 0.117 Uiso 1 1 calc R . . . .
C35 C 0.2069(15) 1.1163(17) 0.6637(17) 0.079(7) Uani 1 1 d . U . . .
H35A H 0.178450 1.104001 0.610694 0.094 Uiso 1 1 calc R . . . .
H35B H 0.186950 1.166281 0.675764 0.094 Uiso 1 1 calc R . . . .
C36 C 0.1925(15) 1.0545(15) 0.7128(15) 0.069(6) Uani 1 1 d . U . . .
H36A H 0.217570 1.069227 0.765835 0.083 Uiso 1 1 calc R . . . .
H36B H 0.135383 1.049767 0.703660 0.083 Uiso 1 1 calc R . . . .
C37 C 0.2092(13) 0.9167(14) 0.7471(15) 0.064(6) Uani 1 1 d . U . . .
H37A H 0.232385 0.931211 0.800407 0.077 Uiso 1 1 calc R . . . .
H37B H 0.151991 0.909943 0.736273 0.077 Uiso 1 1 calc R . . . .
C38 C 0.2440(13) 0.8434(15) 0.7331(17) 0.071(7) Uani 1 1 d . U . . .
H38A H 0.220664 0.828329 0.679956 0.085 Uiso 1 1 calc R . . . .
H38B H 0.233228 0.801889 0.764594 0.085 Uiso 1 1 calc R . . . .
C39 C 0.3872(11) 0.9615(11) 0.6173(11) 0.046(4) Uani 1 1 d . U . . .
C40 C 0.4613(13) 0.9383(13) 0.6090(13) 0.055(4) Uani 1 1 d . U . . .
H40 H 0.508081 0.937986 0.650601 0.066 Uiso 1 1 calc R . . . .
C41 C 0.4614(14) 0.9158(13) 0.5359(14) 0.060(5) Uani 1 1 d . U . . .
H41 H 0.508264 0.898299 0.528321 0.072 Uiso 1 1 calc R . . . .
C42 C 0.3974(14) 0.9196(13) 0.4811(14) 0.059(5) Uani 1 1 d . U . . .
C43 C 0.3183(16) 0.942(2) 0.4871(15) 0.088(9) Uani 1 1 d . U . . .
H43 H 0.270651 0.940550 0.446473 0.106 Uiso 1 1 calc R . . . .
C44 C 0.3241(14) 0.9647(15) 0.5594(12) 0.061(5) Uani 1 1 d . U . . .
H44 H 0.278045 0.984253 0.567199 0.073 Uiso 1 1 calc R . . . .
C45 C 0.3810(11) 0.7082(12) 0.9523(10) 0.044(3) Uani 1 1 d . U . . .
C46 C 0.3335(15) 0.7715(13) 0.9405(14) 0.061(5) Uani 1 1 d . U . . .
H46 H 0.278191 0.765522 0.922375 0.073 Uiso 1 1 calc R . . . .
C47 C 0.3684(15) 0.8490(13) 0.9560(13) 0.060(5) Uani 1 1 d . U . . .
H47 H 0.336611 0.893875 0.949865 0.072 Uiso 1 1 calc R . . . .
C48 C 0.4491(15) 0.8537(13) 0.9798(15) 0.063(5) Uani 1 1 d . U . . .
H48 H 0.472748 0.903361 0.988407 0.075 Uiso 1 1 calc R . . . .
C49 C 0.4996(13) 0.7861(11) 0.9923(12) 0.050(4) Uani 1 1 d . U . . .
H49 H 0.555060 0.790864 1.011383 0.061 Uiso 1 1 calc R . . . .
C50 C 0.4643(12) 0.7154(10) 0.9755(12) 0.043(4) Uani 1 1 d . U . . .
C51 C 0.5887(13) 0.6476(12) 0.9957(16) 0.061(6) Uani 1 1 d . U . . .
H51A H 0.614720 0.663954 1.048122 0.073 Uiso 1 1 calc R . . . .
H51B H 0.600962 0.686114 0.962286 0.073 Uiso 1 1 calc R . . . .
C52 C 0.6192(12) 0.5681(13) 0.9827(15) 0.058(5) Uani 1 1 d . U . . .
H52A H 0.593266 0.552020 0.930185 0.070 Uiso 1 1 calc R . . . .
H52B H 0.676390 0.571137 0.991269 0.070 Uiso 1 1 calc R . . . .
C53 C 0.6298(14) 0.4371(13) 1.0208(16) 0.065(6) Uani 1 1 d . U . . .
H53A H 0.686817 0.438542 1.028099 0.078 Uiso 1 1 calc R . . . .
H53B H 0.602495 0.420747 0.968599 0.078 Uiso 1 1 calc R . . . .
C54 C 0.6139(11) 0.3785(12) 1.0745(13) 0.052(4) Uani 1 1 d . U . . .
H54A H 0.636925 0.327837 1.068830 0.063 Uiso 1 1 calc R . . . .
H54B H 0.637929 0.396094 1.126824 0.063 Uiso 1 1 calc R . . . .
C55 C 0.5005(16) 0.3039(15) 1.0742(19) 0.080(6) Uani 1 1 d . U . . .
H55A H 0.529284 0.290586 1.126892 0.096 Uiso 1 1 calc R . . . .
H55B H 0.510787 0.262337 1.042476 0.096 Uiso 1 1 calc R . . . .
C56 C 0.4157(12) 0.3040(13) 1.0644(13) 0.055(4) Uani 1 1 d . U . . .
H56A H 0.392318 0.257187 1.035836 0.066 Uiso 1 1 calc R . . . .
H56B H 0.409605 0.299359 1.114597 0.066 Uiso 1 1 calc R . . . .
C57 C 0.2942(19) 0.3653(19) 1.011(3) 0.110(11) Uani 1 1 d . U . . .
H57A H 0.280188 0.383636 1.054687 0.132 Uiso 1 1 calc R . . . .
H57B H 0.273541 0.312081 0.999942 0.132 Uiso 1 1 calc R . . . .
C58 C 0.2525(17) 0.4137(16) 0.947(2) 0.087(8) Uani 1 1 d . U . . .
H58A H 0.260114 0.391932 0.901397 0.105 Uiso 1 1 calc R . . . .
H58B H 0.195729 0.411813 0.940525 0.105 Uiso 1 1 calc R . . . .
C59 C 0.2512(12) 0.5329(16) 0.8874(15) 0.069(6) Uani 1 1 d . U . . .
H59A H 0.194268 0.524306 0.863153 0.083 Uiso 1 1 calc R . . . .
H59B H 0.278924 0.514582 0.853008 0.083 Uiso 1 1 calc R . . . .
C60 C 0.2665(13) 0.6161(16) 0.9026(16) 0.067(5) Uani 1 1 d . U . . .
H60A H 0.238524 0.634198 0.936933 0.080 Uiso 1 1 calc R . . . .
H60B H 0.246203 0.645416 0.855236 0.080 Uiso 1 1 calc R . . . .
C61 C 0.4387(12) 0.4580(11) 0.6161(11) 0.046(4) Uani 1 1 d . U . . .
C62 C 0.3695(13) 0.4396(12) 0.6240(13) 0.052(4) Uani 1 1 d . U . . .
H62 H 0.322807 0.444221 0.582601 0.062 Uiso 1 1 calc R . . . .
C63 C 0.3654(14) 0.4126(12) 0.6958(12) 0.055(4) Uani 1 1 d . U . . .
H63 H 0.317650 0.395149 0.701503 0.066 Uiso 1 1 calc R . . . .
C64 C 0.4362(16) 0.4137(16) 0.7568(13) 0.071(6) Uani 1 1 d . U . . .
C65 C 0.4998(15) 0.4382(15) 0.7487(14) 0.069(6) Uani 1 1 d . U . . .
H65 H 0.544167 0.443381 0.792298 0.083 Uiso 1 1 calc R . . . .
C66 C 0.5087(15) 0.4586(16) 0.6777(14) 0.071(6) Uani 1 1 d . U . . .
H66 H 0.558098 0.471487 0.672731 0.086 Uiso 1 1 calc R . . . .
C67 C 0.9878(12) 0.655(2) 0.4480(19) 0.115(7) Uani 1 1 d D U . . .
H67A H 0.992894 0.610366 0.417882 0.173 Uiso 1 1 calc GR . . . .
H67B H 0.956214 0.694961 0.415200 0.173 Uiso 1 1 calc GR . . . .
H67C H 0.962208 0.638891 0.484264 0.173 Uiso 1 1 calc GR . . . .
C68 C 1.0716(12) 0.688(2) 0.4908(17) 0.113(6) Uani 1 1 d D U . . .
C69 C 0.0687(8) 0.5274(17) 0.6358(15) 0.088(5) Uani 1 1 d D U . . .
H69A H 0.059330 0.524139 0.581766 0.133 Uiso 1 1 calc GR . . . .
H69B H 0.042815 0.573503 0.646865 0.133 Uiso 1 1 calc GR . . . .
H69C H 0.047514 0.481277 0.652547 0.133 Uiso 1 1 calc GR . . . .
C70 C 0.1595(8) 0.5327(12) 0.6779(13) 0.074(4) Uani 1 1 d D U . . .
Br2A Br 0.369(3) 0.859(3) 0.3748(10) 0.118(12) Uani 0.28(4) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.519(12) . ?
P1 O2 1.477(12) . ?
P1 O3 1.576(13) . ?
P1 O4 1.544(13) . ?
Mo1 O3 2.444(12) . ?
Mo1 O5 1.649(12) . ?
Mo1 O6 1.838(16) . ?
Mo1 O9 1.951(16) . ?
Mo1 O11 2.045(15) . ?
Mo1 O16 1.879(17) . ?
Mo2 O2 2.489(12) . ?
Mo2 O8 1.650(15) . ?
Mo2 O9 1.843(16) . ?
Mo2 O10 2.009(14) . ?
Mo2 O12 1.839(13) . ?
Mo2 O13 1.964(14) . ?
Mo3 O1 2.462(13) . ?
Mo3 O6 1.967(17) . ?
Mo3 O7 1.653(14) . ?
Mo3 O10 1.806(15) . ?
Mo3 O14 1.865(18) . ?
Mo3 O15 2.064(16) . ?
Mo4 O3 2.434(11) . ?
Mo4 O11 1.854(16) . ?
Mo4 O17 1.644(12) . ?
Mo4 O18 1.792(14) . ?
Mo4 O28 2.068(13) . ?
Mo4 O32 1.984(15) . ?
Mo5 O2 2.465(11) . ?
Mo5 O12 1.973(13) . ?
Mo5 O18 2.017(14) . ?
Mo5 O19 1.657(12) . ?
Mo5 O20 1.825(12) . ?
Mo5 O31 1.836(12) . ?
Mo6 O2 2.499(12) . ?
Mo6 O13 1.811(17) . ?
Mo6 O20 2.002(13) . ?
Mo6 O21 1.640(14) . ?
Mo6 O22 1.775(12) . ?
Mo6 O30 2.026(14) . ?
Mo7 O1 2.466(11) . ?
Mo7 O14 1.982(19) . ?
Mo7 O22 1.982(13) . ?
Mo7 O23 1.683(13) . ?
Mo7 O24 1.863(17) . ?
Mo7 O29 1.804(16) . ?
Mo8 O1 2.417(11) . ?
Mo8 O15 1.841(17) . ?
Mo8 O24 1.975(13) . ?
Mo8 O25 1.680(13) . ?
Mo8 O26 1.791(14) . ?
Mo8 O34 2.007(15) . ?
Mo9 O3 2.386(12) . ?
Mo9 O16 2.042(17) . ?
Mo9 O26 2.016(14) . ?
Mo9 O27 1.681(15) . ?
Mo9 O28 1.891(13) . ?
Mo9 O33 1.830(16) . ?
Mo10 O4 2.431(12) . ?
Mo10 O31 1.932(13) . ?
Mo10 O32 1.803(15) . ?
Mo10 O36 2.035(16) . ?
Mo10 O37 1.83(2) . ?
Mo10 O39 1.655(13) . ?
Mo11 O4 2.501(13) . ?
Mo11 O29 1.994(15) . ?
Mo11 O30 1.759(14) . ?
Mo11 O35 2.045(17) . ?
Mo11 O36 1.805(16) . ?
Mo11 O38 1.661(14) . ?
Mo12 O4 2.396(12) . ?
Mo12 O33 2.003(15) . ?
Mo12 O34 1.802(15) . ?
Mo12 O35 1.789(14) . ?
Mo12 O37 2.003(16) . ?
Mo12 O40 1.654(16) . ?
Br1 C20 1.91(2) . ?
Br2 C42 1.91(2) . ?
Br3 C64 1.90(2) . ?
O41 C6 1.40(3) . ?
O41 C7 1.41(3) . ?
O42 C8 1.37(3) . ?
O42 C9 1.40(4) . ?
O43 C10 1.32(4) . ?
O43 C11 1.29(5) . ?
O44 C12 1.28(4) . ?
O44 C13 1.43(4) . ?
O45 C14 1.54(5) . ?
O45 C15 1.44(4) . ?
O46 C1 1.42(4) . ?
O46 C16 1.39(4) . ?
O47 C28 1.28(3) . ?
O47 C29 1.42(2) . ?
O48 C30 1.55(3) . ?
O48 C31 1.50(4) . ?
O49 C32 1.43(4) . ?
O49 C33 1.44(4) . ?
O50 C34 1.32(3) . ?
O50 C35 1.43(3) . ?
O51 C36 1.44(3) . ?
O51 C37 1.46(3) . ?
O52 C23 1.37(2) . ?
O52 C38 1.45(2) . ?
O53 C50 1.40(2) . ?
O53 C51 1.40(2) . ?
O54 C52 1.40(2) . ?
O54 C53 1.39(2) . ?
O55 C54 1.40(2) . ?
O55 C55 1.34(3) . ?
O56 C56 1.23(3) . ?
O56 C57 1.38(4) . ?
O57 C58 1.39(3) . ?
O57 C59 1.36(3) . ?
O58 C45 1.41(2) . ?
O58 C60 1.45(3) . ?
N1 C17 1.44(3) . ?
N2 C39 1.47(3) . ?
N3 C61 1.47(2) . ?
N4 C68 1.1606(15) . ?
N5 C70 1.1615(15) . ?
C1 C2 1.30(4) . ?
C1 C6 1.29(5) . ?
C2 C3 1.39(5) . ?
C3 C4 1.43(5) . ?
C4 C5 1.23(4) . ?
C5 C6 1.46(4) . ?
C7 C8 1.46(4) . ?
C9 C10 1.47(3) . ?
C11 C12 1.47(6) . ?
C13 C14 1.35(5) . ?
C15 C16 1.64(6) . ?
C17 C18 1.40(3) . ?
C17 C22 1.26(4) . ?
C18 C19 1.41(3) . ?
C19 C20 1.35(3) . ?
C20 C21 1.38(4) . ?
C21 C22 1.51(5) . ?
C23 C24 1.41(4) . ?
C23 C28 1.43(3) . ?
C24 C25 1.41(4) . ?
C25 C26 1.30(5) . ?
C26 C27 1.38(5) . ?
C27 C28 1.44(3) . ?
C29 C30 1.45(4) . ?
C31 C32 1.54(5) . ?
C33 C34 1.42(4) . ?
C35 C36 1.46(3) . ?
C37 C38 1.44(3) . ?
C39 C40 1.42(3) . ?
C39 C44 1.27(3) . ?
C40 C41 1.41(3) . ?
C41 C42 1.25(3) . ?
C42 C43 1.48(3) . ?
C42 Br2A 2.13(4) . ?
C43 C44 1.36(3) . ?
C45 C46 1.34(3) . ?
C45 C50 1.40(3) . ?
C46 C47 1.44(3) . ?
C47 C48 1.35(3) . ?
C48 C49 1.42(3) . ?
C49 C50 1.34(3) . ?
C51 C52 1.50(3) . ?
C53 C54 1.49(3) . ?
C55 C56 1.45(3) . ?
C57 C58 1.43(4) . ?
C59 C60 1.45(4) . ?
C61 C62 1.31(3) . ?
C61 C66 1.39(3) . ?
C62 C63 1.43(3) . ?
C63 C64 1.39(3) . ?
C64 C65 1.25(3) . ?
C65 C66 1.41(3) . ?
C67 C68 1.5405(14) . ?
C69 C70 1.5419(15) . ?

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
O1 P1 O3 108.2(7) . . ?
O1 P1 O4 108.4(7) . . ?
O2 P1 O1 113.1(7) . . ?
O2 P1 O3 109.1(7) . . ?
O2 P1 O4 111.8(7) . . ?
O4 P1 O3 105.9(7) . . ?
O5 Mo1 O3 166.3(6) . . ?
O5 Mo1 O6 102.3(8) . . ?
O5 Mo1 O9 100.7(7) . . ?
O5 Mo1 O11 97.4(7) . . ?
O5 Mo1 O16 100.5(8) . . ?
O6 Mo1 O3 90.8(6) . . ?
O6 Mo1 O9 86.4(7) . . ?
O6 Mo1 O11 158.6(7) . . ?
O6 Mo1 O16 100.8(8) . . ?
O9 Mo1 O3 83.9(6) . . ?
O9 Mo1 O11 81.9(6) . . ?
O11 Mo1 O3 70.2(5) . . ?
O16 Mo1 O3 72.8(6) . . ?
O16 Mo1 O9 155.6(8) . . ?
O16 Mo1 O11 83.5(6) . . ?
O8 Mo2 O2 165.8(8) . . ?
O8 Mo2 O9 106.5(9) . . ?
O8 Mo2 O10 102.0(9) . . ?
O8 Mo2 O12 103.0(8) . . ?
O8 Mo2 O13 100.8(9) . . ?
O9 Mo2 O2 86.5(6) . . ?
O9 Mo2 O10 86.4(6) . . ?
O9 Mo2 O13 151.0(8) . . ?
O10 Mo2 O2 84.0(7) . . ?
O12 Mo2 O2 69.3(5) . . ?
O12 Mo2 O9 96.2(6) . . ?
O12 Mo2 O10 152.8(8) . . ?
O12 Mo2 O13 86.8(6) . . ?
O13 Mo2 O2 67.5(6) . . ?
O13 Mo2 O10 78.4(6) . . ?
O6 Mo3 O1 84.4(6) . . ?
O6 Mo3 O15 79.6(7) . . ?
O7 Mo3 O1 164.3(7) . . ?
O7 Mo3 O6 99.8(9) . . ?
O7 Mo3 O10 104.0(10) . . ?
O7 Mo3 O14 102.1(10) . . ?
O7 Mo3 O15 96.6(8) . . ?
O10 Mo3 O1 91.3(8) . . ?
O10 Mo3 O6 87.6(7) . . ?
O10 Mo3 O14 98.5(8) . . ?
O10 Mo3 O15 157.3(9) . . ?
O14 Mo3 O1 71.3(7) . . ?
O14 Mo3 O6 155.1(8) . . ?
O14 Mo3 O15 86.1(7) . . ?
O15 Mo3 O1 69.1(6) . . ?
O11 Mo4 O3 73.4(5) . . ?
O11 Mo4 O28 85.0(6) . . ?
O11 Mo4 O32 154.5(7) . . ?
O17 Mo4 O3 164.1(6) . . ?
O17 Mo4 O11 99.1(8) . . ?
O17 Mo4 O18 104.5(8) . . ?
O17 Mo4 O28 95.1(6) . . ?
O17 Mo4 O32 102.2(8) . . ?
O18 Mo4 O3 90.9(6) . . ?
O18 Mo4 O11 100.6(7) . . ?
O18 Mo4 O28 158.4(6) . . ?
O18 Mo4 O32 87.3(6) . . ?
O28 Mo4 O3 70.6(5) . . ?
O32 Mo4 O3 82.4(6) . . ?
O32 Mo4 O28 79.5(6) . . ?
O12 Mo5 O2 68.1(5) . . ?
O12 Mo5 O18 78.4(6) . . ?
O18 Mo5 O2 82.0(6) . . ?
O19 Mo5 O2 169.0(7) . . ?
O19 Mo5 O12 102.3(7) . . ?
O19 Mo5 O18 101.8(8) . . ?
O19 Mo5 O20 103.9(8) . . ?
O19 Mo5 O31 103.9(7) . . ?
O20 Mo5 O2 71.1(5) . . ?
O20 Mo5 O12 87.0(6) . . ?
O20 Mo5 O18 152.6(6) . . ?
O20 Mo5 O31 97.9(6) . . ?
O31 Mo5 O2 86.6(6) . . ?
O31 Mo5 O12 151.3(7) . . ?
O31 Mo5 O18 84.9(6) . . ?
O13 Mo6 O2 69.2(6) . . ?
O13 Mo6 O20 86.1(6) . . ?
O13 Mo6 O30 150.3(7) . . ?
O20 Mo6 O2 67.9(4) . . ?
O20 Mo6 O30 78.6(5) . . ?
O21 Mo6 O2 165.2(6) . . ?
O21 Mo6 O13 104.0(8) . . ?
O21 Mo6 O20 99.0(6) . . ?
O21 Mo6 O22 108.4(7) . . ?
O21 Mo6 O30 103.5(8) . . ?
O22 Mo6 O2 85.8(5) . . ?
O22 Mo6 O13 95.7(7) . . ?
O22 Mo6 O20 151.1(6) . . ?
O22 Mo6 O30 86.2(6) . . ?
O30 Mo6 O2 81.3(6) . . ?
O14 Mo7 O1 69.6(6) . . ?
O14 Mo7 O22 79.5(7) . . ?
O22 Mo7 O1 80.7(5) . . ?
O23 Mo7 O1 165.4(7) . . ?
O23 Mo7 O14 97.8(9) . . ?
O23 Mo7 O22 104.9(7) . . ?
O23 Mo7 O24 102.3(7) . . ?
O23 Mo7 O29 107.4(8) . . ?
O24 Mo7 O1 70.5(5) . . ?
O24 Mo7 O14 87.1(7) . . ?
O24 Mo7 O22 151.0(6) . . ?
O29 Mo7 O1 86.2(6) . . ?
O29 Mo7 O14 153.8(7) . . ?
O29 Mo7 O22 87.0(6) . . ?
O29 Mo7 O24 94.4(7) . . ?
O15 Mo8 O1 73.4(7) . . ?
O15 Mo8 O24 89.1(7) . . ?
O15 Mo8 O34 158.4(8) . . ?
O24 Mo8 O1 70.1(6) . . ?
O24 Mo8 O34 79.9(6) . . ?
O25 Mo8 O1 166.5(7) . . ?
O25 Mo8 O15 100.1(9) . . ?
O25 Mo8 O24 98.4(8) . . ?
O25 Mo8 O26 103.3(8) . . ?
O25 Mo8 O34 99.9(8) . . ?
O26 Mo8 O1 89.4(6) . . ?
O26 Mo8 O15 96.6(7) . . ?
O26 Mo8 O24 156.2(7) . . ?
O26 Mo8 O34 86.8(6) . . ?
O34 Mo8 O1 85.3(6) . . ?
O16 Mo9 O3 71.6(6) . . ?
O26 Mo9 O3 84.9(5) . . ?
O26 Mo9 O16 82.5(6) . . ?
O27 Mo9 O3 165.6(7) . . ?
O27 Mo9 O16 95.4(8) . . ?
O27 Mo9 O26 99.8(7) . . ?
O27 Mo9 O28 98.9(7) . . ?
O27 Mo9 O33 101.1(8) . . ?
O28 Mo9 O3 74.5(5) . . ?
O28 Mo9 O16 85.7(6) . . ?
O28 Mo9 O26 158.7(6) . . ?
O33 Mo9 O3 92.7(6) . . ?
O33 Mo9 O16 161.3(7) . . ?
O33 Mo9 O26 86.1(6) . . ?
O33 Mo9 O28 100.1(6) . . ?
O31 Mo10 O4 85.0(5) . . ?
O31 Mo10 O36 78.8(7) . . ?
O32 Mo10 O4 88.4(7) . . ?
O32 Mo10 O31 86.6(6) . . ?
O32 Mo10 O36 154.2(8) . . ?
O32 Mo10 O37 95.6(8) . . ?
O36 Mo10 O4 69.4(6) . . ?
O37 Mo10 O4 69.2(7) . . ?
O37 Mo10 O31 154.0(7) . . ?
O37 Mo10 O36 88.7(8) . . ?
O39 Mo10 O4 166.0(8) . . ?
O39 Mo10 O31 101.2(7) . . ?
O39 Mo10 O32 104.4(9) . . ?
O39 Mo10 O36 99.2(9) . . ?
O39 Mo10 O37 103.3(9) . . ?
O29 Mo11 O4 80.4(5) . . ?
O29 Mo11 O35 77.3(6) . . ?
O30 Mo11 O4 89.0(6) . . ?
O30 Mo11 O29 88.1(6) . . ?
O30 Mo11 O35 153.0(7) . . ?
O30 Mo11 O36 94.8(8) . . ?
O35 Mo11 O4 66.5(5) . . ?
O36 Mo11 O4 71.0(6) . . ?
O36 Mo11 O29 151.1(7) . . ?
O36 Mo11 O35 87.9(8) . . ?
O38 Mo11 O4 165.5(7) . . ?
O38 Mo11 O29 102.9(8) . . ?
O38 Mo11 O30 105.1(8) . . ?
O38 Mo11 O35 100.2(7) . . ?
O38 Mo11 O36 104.0(9) . . ?
O33 Mo12 O4 84.8(6) . . ?
O34 Mo12 O4 91.6(6) . . ?
O34 Mo12 O33 85.9(6) . . ?
O34 Mo12 O37 155.2(8) . . ?
O35 Mo12 O4 72.5(7) . . ?
O35 Mo12 O33 156.8(8) . . ?
O35 Mo12 O34 99.1(7) . . ?
O35 Mo12 O37 87.8(7) . . ?
O37 Mo12 O4 67.7(7) . . ?
O37 Mo12 O33 79.0(6) . . ?
O40 Mo12 O4 166.5(8) . . ?
O40 Mo12 O33 98.8(9) . . ?
O40 Mo12 O34 101.6(9) . . ?
O40 Mo12 O35 102.3(10) . . ?
O40 Mo12 O37 100.1(9) . . ?
P1 O1 Mo3 123.5(6) . . ?
P1 O1 Mo7 123.8(7) . . ?
P1 O1 Mo8 127.5(6) . . ?
Mo3 O1 Mo7 89.7(4) . . ?
Mo8 O1 Mo3 91.1(4) . . ?
Mo8 O1 Mo7 90.3(4) . . ?
P1 O2 Mo2 125.8(7) . . ?
P1 O2 Mo5 128.1(7) . . ?
P1 O2 Mo6 123.5(7) . . ?
Mo2 O2 Mo6 88.6(4) . . ?
Mo5 O2 Mo2 89.6(4) . . ?
Mo5 O2 Mo6 89.4(4) . . ?
P1 O3 Mo1 122.9(6) . . ?
P1 O3 Mo4 124.0(7) . . ?
P1 O3 Mo9 125.6(6) . . ?
Mo4 O3 Mo1 90.7(4) . . ?
Mo9 O3 Mo1 91.6(4) . . ?
Mo9 O3 Mo4 92.2(4) . . ?
P1 O4 Mo10 124.2(6) . . ?
P1 O4 Mo11 121.4(7) . . ?
P1 O4 Mo12 128.0(7) . . ?
Mo10 O4 Mo11 89.7(4) . . ?
Mo12 O4 Mo10 92.3(4) . . ?
Mo12 O4 Mo11 90.6(4) . . ?
Mo1 O6 Mo3 146.7(8) . . ?
Mo2 O9 Mo1 149.6(9) . . ?
Mo3 O10 Mo2 146.3(12) . . ?
Mo4 O11 Mo1 125.6(7) . . ?
Mo2 O12 Mo5 132.6(9) . . ?
Mo6 O13 Mo2 134.5(10) . . ?
Mo3 O14 Mo7 129.3(10) . . ?
Mo8 O15 Mo3 126.2(11) . . ?
Mo1 O16 Mo9 124.0(10) . . ?
Mo4 O18 Mo5 147.9(8) . . ?
Mo5 O20 Mo6 131.5(7) . . ?
Mo6 O22 Mo7 152.7(8) . . ?
Mo7 O24 Mo8 128.9(9) . . ?
Mo8 O26 Mo9 146.7(9) . . ?
Mo9 O28 Mo4 122.6(7) . . ?
Mo7 O29 Mo11 149.2(7) . . ?
Mo11 O30 Mo6 149.5(8) . . ?
Mo5 O31 Mo10 150.9(8) . . ?
Mo10 O32 Mo4 148.0(8) . . ?
Mo9 O33 Mo12 144.8(8) . . ?
Mo12 O34 Mo8 145.9(9) . . ?
Mo12 O35 Mo11 130.3(9) . . ?
Mo11 O36 Mo10 129.8(9) . . ?
Mo10 O37 Mo12 130.4(12) . . ?
C6 O41 C7 121(2) . . ?
C8 O42 C9 112(2) . . ?
C11 O43 C10 113(3) . . ?
C12 O44 C13 108(3) . . ?
C15 O45 C14 118(3) . . ?
C16 O46 C1 131(3) . . ?
C28 O47 C29 115.1(18) . . ?
C31 O48 C30 113(2) . . ?
C32 O49 C33 111(3) . . ?
C34 O50 C35 114(2) . . ?
C36 O51 C37 112.4(16) . . ?
C23 O52 C38 116.5(17) . . ?
C50 O53 C51 117.7(14) . . ?
C53 O54 C52 112.3(16) . . ?
C55 O55 C54 119.0(18) . . ?
C56 O56 C57 124(2) . . ?
C59 O57 C58 113(2) . . ?
C45 O58 C60 120.8(16) . . ?
C2 C1 O46 119(4) . . ?
C6 C1 O46 118(3) . . ?
C6 C1 C2 120(4) . . ?
C1 C2 C3 125(4) . . ?
C2 C3 C4 113(3) . . ?
C5 C4 C3 123(4) . . ?
C4 C5 C6 121(4) . . ?
O41 C6 C5 121(3) . . ?
C1 C6 O41 121(3) . . ?
C1 C6 C5 118(3) . . ?
O41 C7 C8 113(2) . . ?
O42 C8 C7 105(2) . . ?
O42 C9 C10 114(3) . . ?
O43 C10 C9 110(3) . . ?
O43 C11 C12 122(4) . . ?
O44 C12 C11 104(3) . . ?
C14 C13 O44 107(3) . . ?
C13 C14 O45 112(4) . . ?
O45 C15 C16 103(3) . . ?
O46 C16 C15 112(3) . . ?
C18 C17 N1 116(2) . . ?
C22 C17 N1 120(3) . . ?
C22 C17 C18 120(3) . . ?
C17 C18 C19 119(2) . . ?
C20 C19 C18 117(2) . . ?
C19 C20 Br1 119.0(19) . . ?
C19 C20 C21 124(2) . . ?
C21 C20 Br1 117(2) . . ?
C20 C21 C22 112(3) . . ?
C17 C22 C21 119(3) . . ?
O52 C23 C24 125(2) . . ?
O52 C23 C28 114(2) . . ?
C24 C23 C28 121(2) . . ?
C25 C24 C23 119(3) . . ?
C26 C25 C24 120(3) . . ?
C25 C26 C27 124(3) . . ?
C26 C27 C28 119(3) . . ?
O47 C28 C23 117.1(18) . . ?
O47 C28 C27 127(2) . . ?
C23 C28 C27 115(2) . . ?
O47 C29 C30 107(2) . . ?
C29 C30 O48 111(2) . . ?
O48 C31 C32 107(3) . . ?
O49 C32 C31 96(3) . . ?
C34 C33 O49 122(3) . . ?
O50 C34 C33 112(3) . . ?
O50 C35 C36 110(2) . . ?
O51 C36 C35 112(2) . . ?
C38 C37 O51 110.4(19) . . ?
C37 C38 O52 109(2) . . ?
C40 C39 N2 118.6(17) . . ?
C44 C39 N2 120.6(18) . . ?
C44 C39 C40 121(2) . . ?
C41 C40 C39 118(2) . . ?
C42 C41 C40 119(2) . . ?
C41 C42 Br2 118.3(19) . . ?
C41 C42 C43 125(2) . . ?
C41 C42 Br2A 127.3(19) . . ?
C43 C42 Br2 116.4(18) . . ?
C43 C42 Br2A 104(2) . . ?
C44 C43 C42 112(2) . . ?
C39 C44 C43 126(2) . . ?
C46 C45 O58 123.0(18) . . ?
C46 C45 C50 121(2) . . ?
C50 C45 O58 115.3(16) . . ?
C45 C46 C47 120(2) . . ?
C48 C47 C46 117(2) . . ?
C47 C48 C49 123(2) . . ?
C50 C49 C48 117(2) . . ?
C45 C50 O53 114.7(16) . . ?
C49 C50 O53 124.3(17) . . ?
C49 C50 C45 121.0(17) . . ?
O53 C51 C52 109.7(17) . . ?
O54 C52 C51 110.5(17) . . ?
O54 C53 C54 111.5(18) . . ?
O55 C54 C53 108.1(17) . . ?
O55 C55 C56 116(2) . . ?
O56 C56 C55 118(2) . . ?
O56 C57 C58 119(3) . . ?
O57 C58 C57 114(3) . . ?
O57 C59 C60 110(2) . . ?
C59 C60 O58 110.8(19) . . ?
C62 C61 N3 119.1(19) . . ?
C62 C61 C66 122(2) . . ?
C66 C61 N3 119.1(18) . . ?
C61 C62 C63 120(2) . . ?
C64 C63 C62 117(2) . . ?
C63 C64 Br3 114.8(18) . . ?
C65 C64 Br3 124(2) . . ?
C65 C64 C63 121(2) . . ?
C64 C65 C66 124(2) . . ?
C61 C66 C65 115(2) . . ?
N4 C68 C67 176(2) . . ?
N5 C70 C69 172.6(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O46 0.89 1.99 2.87(4) 171.9 .
N2 H2A O50 0.89 1.98 2.79(2) 151.4 .
N2 H2B O47 0.89 2.25 2.87(2) 126.4 .
N2 H2B O48 0.89 2.04 2.85(2) 150.7 .
N2 H2C O52 0.89 2.05 2.83(2) 145.9 .
N3 H3A O57 0.89 1.99 2.85(2) 160.2 2_564
N3 H3B O53 0.89 1.98 2.850(19) 165.7 2_564
N3 H3C O55 0.89 2.01 2.87(2) 161.8 2_564

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C20 C21 C22 166(4) . . . . ?
Br2 C42 C43 C44 -176(2) . . . . ?
Br3 C64 C65 C66 -180(2) . . . . ?
O1 P1 O2 Mo2 63.2(10) . . . . ?
O1 P1 O2 Mo5 -173.1(8) . . . . ?
O1 P1 O2 Mo6 -53.0(10) . . . . ?
O1 P1 O3 Mo1 -56.9(8) . . . . ?
O1 P1 O3 Mo4 -173.8(7) . . . . ?
O1 P1 O3 Mo9 63.4(9) . . . . ?
O1 P1 O4 Mo10 -174.8(7) . . . . ?
O1 P1 O4 Mo11 71.1(9) . . . . ?
O1 P1 O4 Mo12 -48.4(10) . . . . ?
O1 Mo3 O10 Mo2 -45.7(19) . . . . ?
O1 Mo3 O14 Mo7 0.4(11) . . . . ?
O1 Mo7 O24 Mo8 4.6(9) . . . . ?
O1 Mo7 O29 Mo11 -58.2(17) . . . . ?
O1 Mo8 O15 Mo3 4.0(8) . . . . ?
O1 Mo8 O26 Mo9 -45.1(17) . . . . ?
O2 P1 O1 Mo3 -50.7(10) . . . . ?
O2 P1 O1 Mo7 65.2(9) . . . . ?
O2 P1 O1 Mo8 -173.3(8) . . . . ?
O2 P1 O3 Mo1 66.6(9) . . . . ?
O2 P1 O3 Mo4 -50.3(9) . . . . ?
O2 P1 O3 Mo9 -173.1(7) . . . . ?
O2 P1 O4 Mo10 59.8(10) . . . . ?
O2 P1 O4 Mo11 -54.3(9) . . . . ?
O2 P1 O4 Mo12 -173.8(7) . . . . ?
O2 Mo2 O9 Mo1 -49.5(19) . . . . ?
O2 Mo2 O12 Mo5 6.2(9) . . . . ?
O2 Mo5 O20 Mo6 4.2(8) . . . . ?
O2 Mo5 O31 Mo10 -45.6(18) . . . . ?
O2 Mo6 O13 Mo2 4.3(9) . . . . ?
O2 Mo6 O22 Mo7 -56(2) . . . . ?
O3 P1 O1 Mo3 70.3(9) . . . . ?
O3 P1 O1 Mo7 -173.8(6) . . . . ?
O3 P1 O1 Mo8 -52.3(10) . . . . ?
O3 P1 O2 Mo2 -57.4(9) . . . . ?
O3 P1 O2 Mo5 66.3(10) . . . . ?
O3 P1 O2 Mo6 -173.5(7) . . . . ?
O3 P1 O4 Mo10 -58.9(9) . . . . ?
O3 P1 O4 Mo11 -172.9(6) . . . . ?
O3 P1 O4 Mo12 67.5(9) . . . . ?
O3 Mo1 O6 Mo3 -45(2) . . . . ?
O3 Mo1 O16 Mo9 -1.7(7) . . . . ?
O3 Mo4 O11 Mo1 -3.0(8) . . . . ?
O3 Mo4 O18 Mo5 -46.6(17) . . . . ?
O3 Mo9 O28 Mo4 1.4(7) . . . . ?
O3 Mo9 O33 Mo12 -39.6(15) . . . . ?
O4 P1 O1 Mo3 -175.3(7) . . . . ?
O4 P1 O1 Mo7 -59.4(9) . . . . ?
O4 P1 O1 Mo8 62.1(10) . . . . ?
O4 P1 O2 Mo2 -174.1(6) . . . . ?
O4 P1 O2 Mo5 -50.4(11) . . . . ?
O4 P1 O2 Mo6 69.7(9) . . . . ?
O4 P1 O3 Mo1 -172.9(6) . . . . ?
O4 P1 O3 Mo4 70.1(8) . . . . ?
O4 P1 O3 Mo9 -52.7(9) . . . . ?
O4 Mo10 O32 Mo4 -52(2) . . . . ?
O4 Mo10 O37 Mo12 6.2(10) . . . . ?
O4 Mo11 O30 Mo6 -51.9(17) . . . . ?
O4 Mo11 O36 Mo10 3.7(12) . . . . ?
O4 Mo12 O34 Mo8 -39.3(15) . . . . ?
O4 Mo12 O35 Mo11 2.5(10) . . . . ?
O5 Mo1 O6 Mo3 139.5(19) . . . . ?
O5 Mo1 O16 Mo9 -169.4(9) . . . . ?
O6 Mo1 O16 Mo9 85.8(10) . . . . ?
O6 Mo3 O10 Mo2 38.7(19) . . . . ?
O6 Mo3 O14 Mo7 -14(3) . . . . ?
O7 Mo3 O10 Mo2 138(2) . . . . ?
O7 Mo3 O14 Mo7 -164.8(13) . . . . ?
O8 Mo2 O9 Mo1 136.2(19) . . . . ?
O8 Mo2 O12 Mo5 -161.3(11) . . . . ?
O9 Mo1 O6 Mo3 39(2) . . . . ?
O9 Mo1 O16 Mo9 -19(2) . . . . ?
O9 Mo2 O12 Mo5 90.0(11) . . . . ?
O10 Mo2 O9 Mo1 35(2) . . . . ?
O10 Mo2 O12 Mo5 -4(2) . . . . ?
O10 Mo3 O14 Mo7 88.8(14) . . . . ?
O11 Mo1 O6 Mo3 -17(4) . . . . ?
O11 Mo1 O16 Mo9 -73.0(9) . . . . ?
O11 Mo4 O18 Mo5 -119.8(16) . . . . ?
O12 Mo2 O9 Mo1 -118.2(19) . . . . ?
O12 Mo5 O20 Mo6 -63.7(10) . . . . ?
O12 Mo5 O31 Mo10 -18(3) . . . . ?
O13 Mo2 O9 Mo1 -24(3) . . . . ?
O13 Mo2 O12 Mo5 -61.0(11) . . . . ?
O13 Mo6 O22 Mo7 -125(2) . . . . ?
O14 Mo3 O10 Mo2 -117.0(19) . . . . ?
O14 Mo7 O24 Mo8 -64.7(12) . . . . ?
O14 Mo7 O29 Mo11 -36(3) . . . . ?
O15 Mo3 O10 Mo2 -17(3) . . . . ?
O15 Mo3 O14 Mo7 -68.8(13) . . . . ?
O15 Mo8 O26 Mo9 -118.3(17) . . . . ?
O16 Mo1 O6 Mo3 -117(2) . . . . ?
O16 Mo9 O28 Mo4 -70.7(9) . . . . ?
O16 Mo9 O33 Mo12 -7(3) . . . . ?
O17 Mo4 O11 Mo1 -168.6(10) . . . . ?
O17 Mo4 O18 Mo5 137.7(17) . . . . ?
O18 Mo4 O11 Mo1 84.7(10) . . . . ?
O18 Mo5 O20 Mo6 -6.3(19) . . . . ?
O18 Mo5 O31 Mo10 36.7(18) . . . . ?
O19 Mo5 O20 Mo6 -165.6(10) . . . . ?
O19 Mo5 O31 Mo10 137.6(18) . . . . ?
O20 Mo5 O31 Mo10 -115.9(18) . . . . ?
O20 Mo6 O13 Mo2 -63.5(11) . . . . ?
O20 Mo6 O22 Mo7 -33(3) . . . . ?
O21 Mo6 O13 Mo2 -161.9(11) . . . . ?
O21 Mo6 O22 Mo7 128(2) . . . . ?
O22 Mo6 O13 Mo2 87.5(12) . . . . ?
O22 Mo7 O24 Mo8 -3(2) . . . . ?
O22 Mo7 O29 Mo11 22.7(17) . . . . ?
O23 Mo7 O24 Mo8 -162.1(12) . . . . ?
O23 Mo7 O29 Mo11 127.3(17) . . . . ?
O24 Mo7 O29 Mo11 -128.3(18) . . . . ?
O24 Mo8 O15 Mo3 -65.5(11) . . . . ?
O24 Mo8 O26 Mo9 -16(3) . . . . ?
O25 Mo8 O15 Mo3 -163.9(11) . . . . ?
O25 Mo8 O26 Mo9 139.7(17) . . . . ?
O26 Mo8 O15 Mo3 91.3(10) . . . . ?
O26 Mo9 O28 Mo4 -14(2) . . . . ?
O26 Mo9 O33 Mo12 45.1(15) . . . . ?
O27 Mo9 O28 Mo4 -165.5(9) . . . . ?
O27 Mo9 O33 Mo12 144.4(15) . . . . ?
O28 Mo4 O11 Mo1 -74.3(10) . . . . ?
O28 Mo4 O18 Mo5 -16(3) . . . . ?
O28 Mo9 O33 Mo12 -114.4(15) . . . . ?
O29 Mo7 O24 Mo8 89.1(12) . . . . ?
O29 Mo11 O30 Mo6 28.5(18) . . . . ?
O29 Mo11 O36 Mo10 -4(3) . . . . ?
O30 Mo6 O13 Mo2 -5(2) . . . . ?
O30 Mo6 O22 Mo7 25(2) . . . . ?
O30 Mo11 O36 Mo10 91.0(15) . . . . ?
O31 Mo5 O20 Mo6 87.9(10) . . . . ?
O31 Mo10 O32 Mo4 33(2) . . . . ?
O31 Mo10 O37 Mo12 -1(2) . . . . ?
O32 Mo4 O11 Mo1 -22(2) . . . . ?
O32 Mo4 O18 Mo5 35.8(17) . . . . ?
O32 Mo10 O37 Mo12 92.4(12) . . . . ?
O33 Mo9 O28 Mo4 91.4(9) . . . . ?
O33 Mo12 O34 Mo8 45.3(16) . . . . ?
O33 Mo12 O35 Mo11 -10(3) . . . . ?
O34 Mo8 O15 Mo3 -6(2) . . . . ?
O34 Mo8 O26 Mo9 40.2(17) . . . . ?
O34 Mo12 O35 Mo11 91.3(12) . . . . ?
O35 Mo11 O30 Mo6 -28(3) . . . . ?
O35 Mo11 O36 Mo10 -62.2(14) . . . . ?
O35 Mo12 O34 Mo8 -111.8(16) . . . . ?
O36 Mo10 O32 Mo4 -22(3) . . . . ?
O36 Mo10 O37 Mo12 -62.2(13) . . . . ?
O36 Mo11 O30 Mo6 -122.7(18) . . . . ?
O37 Mo10 O32 Mo4 -121(2) . . . . ?
O37 Mo12 O34 Mo8 -7(3) . . . . ?
O37 Mo12 O35 Mo11 -64.8(13) . . . . ?
O38 Mo11 O30 Mo6 131.4(18) . . . . ?
O38 Mo11 O36 Mo10 -162.1(13) . . . . ?
O39 Mo10 O32 Mo4 134(2) . . . . ?
O39 Mo10 O37 Mo12 -161.4(12) . . . . ?
O40 Mo12 O34 Mo8 143.5(16) . . . . ?
O40 Mo12 O35 Mo11 -164.6(12) . . . . ?
O41 C7 C8 O42 -61(2) . . . . ?
O42 C9 C10 O43 59(5) . . . . ?
O43 C11 C12 O44 -49(6) . . . . ?
O44 C13 C14 O45 66(4) . . . . ?
O45 C15 C16 O46 -66(3) . . . . ?
O46 C1 C2 C3 172(3) . . . . ?
O46 C1 C6 O41 8(6) . . . . ?
O46 C1 C6 C5 -171(3) . . . . ?
O47 C29 C30 O48 -64(2) . . . . ?
O48 C31 C32 O49 80(3) . . . . ?
O49 C33 C34 O50 -30(5) . . . . ?
O50 C35 C36 O51 -57(3) . . . . ?
O51 C37 C38 O52 61(3) . . . . ?
O52 C23 C24 C25 -180(2) . . . . ?
O52 C23 C28 O47 -5(3) . . . . ?
O52 C23 C28 C27 -177.9(18) . . . . ?
O53 C51 C52 O54 -61(3) . . . . ?
O54 C53 C54 O55 65(3) . . . . ?
O55 C55 C56 O56 9(4) . . . . ?
O56 C57 C58 O57 -56(5) . . . . ?
O57 C59 C60 O58 61(3) . . . . ?
O58 C45 C46 C47 -178.3(18) . . . . ?
O58 C45 C50 O53 -1(2) . . . . ?
O58 C45 C50 C49 -179.8(17) . . . . ?
N1 C17 C18 C19 179(2) . . . . ?
N1 C17 C22 C21 168(5) . . . . ?
N2 C39 C40 C41 -177.9(17) . . . . ?
N2 C39 C44 C43 180(3) . . . . ?
N3 C61 C62 C63 179.3(18) . . . . ?
N3 C61 C66 C65 175(2) . . . . ?
C1 O46 C16 C15 -123(4) . . . . ?
C1 C2 C3 C4 -6(5) . . . . ?
C2 C1 C6 O41 167(3) . . . . ?
C2 C1 C6 C5 -11(6) . . . . ?
C2 C3 C4 C5 -2(5) . . . . ?
C3 C4 C5 C6 3(5) . . . . ?
C4 C5 C6 O41 -175(3) . . . . ?
C4 C5 C6 C1 4(5) . . . . ?
C6 O41 C7 C8 176(2) . . . . ?
C6 C1 C2 C3 13(7) . . . . ?
C7 O41 C6 C1 -173(3) . . . . ?
C7 O41 C6 C5 5(4) . . . . ?
C8 O42 C9 C10 -171(3) . . . . ?
C9 O42 C8 C7 -167(3) . . . . ?
C10 O43 C11 C12 170(4) . . . . ?
C11 O43 C10 C9 173(4) . . . . ?
C12 O44 C13 C14 175(3) . . . . ?
C13 O44 C12 C11 -177(3) . . . . ?
C14 O45 C15 C16 172(2) . . . . ?
C15 O45 C14 C13 168(3) . . . . ?
C16 O46 C1 C2 41(7) . . . . ?
C16 O46 C1 C6 -160(4) . . . . ?
C17 C18 C19 C20 -6(4) . . . . ?
C18 C17 C22 C21 -31(9) . . . . ?
C18 C19 C20 Br1 -177(2) . . . . ?
C18 C19 C20 C21 9(5) . . . . ?
C19 C20 C21 C22 -20(6) . . . . ?
C20 C21 C22 C17 31(9) . . . . ?
C22 C17 C18 C19 18(6) . . . . ?
C23 O52 C38 C37 165.6(19) . . . . ?
C23 C24 C25 C26 4(4) . . . . ?
C24 C23 C28 O47 178(2) . . . . ?
C24 C23 C28 C27 5(3) . . . . ?
C24 C25 C26 C27 -9(5) . . . . ?
C25 C26 C27 C28 11(4) . . . . ?
C26 C27 C28 O47 179(2) . . . . ?
C26 C27 C28 C23 -9(3) . . . . ?
C28 O47 C29 C30 -168(2) . . . . ?
C28 C23 C24 C25 -3(3) . . . . ?
C29 O47 C28 C23 177.4(19) . . . . ?
C29 O47 C28 C27 -11(3) . . . . ?
C30 O48 C31 C32 -175(2) . . . . ?
C31 O48 C30 C29 -173(2) . . . . ?
C32 O49 C33 C34 167(4) . . . . ?
C33 O49 C32 C31 -179(3) . . . . ?
C34 O50 C35 C36 -161(3) . . . . ?
C35 O50 C34 C33 178(3) . . . . ?
C36 O51 C37 C38 -178(2) . . . . ?
C37 O51 C36 C35 -179(2) . . . . ?
C38 O52 C23 C24 5(3) . . . . ?
C38 O52 C23 C28 -171.9(19) . . . . ?
C39 C40 C41 C42 2(3) . . . . ?
C40 C39 C44 C43 5(4) . . . . ?
C40 C41 C42 Br2 177.9(16) . . . . ?
C40 C41 C42 C43 -4(4) . . . . ?
C40 C41 C42 Br2A -160(3) . . . . ?
C41 C42 C43 C44 5(4) . . . . ?
C42 C43 C44 C39 -6(4) . . . . ?
C44 C39 C40 C41 -3(3) . . . . ?
C45 O58 C60 C59 176.3(19) . . . . ?
C45 C46 C47 C48 2(3) . . . . ?
C46 C45 C50 O53 -176.2(19) . . . . ?
C46 C45 C50 C49 5(3) . . . . ?
C46 C47 C48 C49 -2(4) . . . . ?
C47 C48 C49 C50 4(3) . . . . ?
C48 C49 C50 O53 176.5(19) . . . . ?
C48 C49 C50 C45 -5(3) . . . . ?
C50 O53 C51 C52 -167.8(18) . . . . ?
C50 C45 C46 C47 -3(3) . . . . ?
C51 O53 C50 C45 173.1(18) . . . . ?
C51 O53 C50 C49 -8(3) . . . . ?
C52 O54 C53 C54 179.4(19) . . . . ?
C53 O54 C52 C51 179(2) . . . . ?
C54 O55 C55 C56 172(2) . . . . ?
C55 O55 C54 C53 154(3) . . . . ?
C56 O56 C57 C58 -152(3) . . . . ?
C57 O56 C56 C55 172(4) . . . . ?
C58 O57 C59 C60 170(2) . . . . ?
C59 O57 C58 C57 166(3) . . . . ?
C60 O58 C45 C46 3(3) . . . . ?
C60 O58 C45 C50 -171.9(18) . . . . ?
C61 C62 C63 C64 5(3) . . . . ?
C62 C61 C66 C65 0(4) . . . . ?
C62 C63 C64 Br3 174.1(16) . . . . ?
C62 C63 C64 C65 1(4) . . . . ?
C63 C64 C65 C66 -7(5) . . . . ?
C64 C65 C66 C61 7(4) . . . . ?
C66 C61 C62 C63 -6(3) . . . . ?
Br2A C42 C43 C44 166(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.57(3)
2 0.43(3)

