# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1420505'
_audit_update_record             
;
2015-11-29 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_audit_creation_date             2012-03-22
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.01.23 svn.r2171, GUI svn.r4051)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H16 Br Mo6 N O18, 2(C16 H36 N)'
_chemical_formula_sum            'C44 H88 Br Mo6 N3 O18'
_chemical_formula_weight         1602.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H88 Br1 Mo6 N3 O18'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.8380(4)
_cell_length_b                   12.3065(4)
_cell_length_c                   20.7813(8)
_cell_angle_alpha                99.315(3)
_cell_angle_beta                 99.810(3)
_cell_angle_gamma                95.905(3)
_cell_volume                     2917.29(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14452
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.0290
_cell_measurement_theta_min      4.6103
_exptl_absorpt_coefficient_mu    11.614
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.4111
_exptl_crystal_size_mid          0.1961
_exptl_crystal_size_min          0.0607
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22568
_diffrn_reflns_theta_full        71.16
_diffrn_reflns_theta_max         71.16
_diffrn_reflns_theta_min         4.61
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.1207
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   26.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   38.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega  -55.00   35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega -104.00  -17.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -50.0000   90.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega   11.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega  -17.00   41.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -46.0000   40.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00  123.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
  7 omega   73.00  100.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega    4.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -69.0000  -55.0000 72

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   65.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   45.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -46.0000   40.0000 31

#__ type_ start__ end____ width___ exp.time_
 11 omega   46.00  101.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -122.0000 -139.0000 55

#__ type_ start__ end____ width___ exp.time_
 12 omega   68.00  113.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
 13 omega   35.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -64.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
 15 omega   36.00   78.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
 16 omega   67.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   36.00   62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   37.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega  130.00  174.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
 21 omega   80.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -122.0000 -122.0000 39

#__ type_ start__ end____ width___ exp.time_
 22 omega   87.00  127.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
 23 omega   67.00  110.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
 24 omega   41.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
 25 omega  101.00  127.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   35.00   81.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
 27 omega   47.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
 28 omega   42.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -64.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 29 omega   77.00  129.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -64.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 30 omega   50.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   90.0000 43

#__ type_ start__ end____ width___ exp.time_
 31 omega   57.00   82.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 32 omega  116.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
 33 omega   53.00   78.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -152.0000 -102.0000 25

#__ type_ start__ end____ width___ exp.time_
 34 omega   48.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -92.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 35 omega   41.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -64.0000   60.0000 71
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1056325000
_diffrn_orient_matrix_UB_12      -0.0899222000
_diffrn_orient_matrix_UB_13      -0.0114463000
_diffrn_orient_matrix_UB_21      -0.0182391000
_diffrn_orient_matrix_UB_22      -0.0004101000
_diffrn_orient_matrix_UB_23      -0.0752356000
_diffrn_orient_matrix_UB_31      0.0792100000
_diffrn_orient_matrix_UB_32      -0.0911617000
_diffrn_orient_matrix_UB_33      -0.0080578000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10452
_reflns_number_total             11000
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.00015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         11000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0358P)²+4.1438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0786
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.09685(2) 0.87245(2) 0.848277(12) 0.01520(7) Uani 1 1 d . . .
Mo2 Mo 0.23996(2) 1.01490(2) 0.684727(12) 0.01538(7) Uani 1 1 d . . .
Mo3 Mo 0.30110(2) 0.81529(2) 0.763196(13) 0.01573(7) Uani 1 1 d . . .
Mo4 Mo 0.03442(2) 0.81920(2) 0.684748(12) 0.01700(7) Uani 1 1 d . . .
Mo5 Mo 0.03809(2) 1.07429(2) 0.766546(13) 0.01782(7) Uani 1 1 d . . .
Mo6 Mo 0.30443(2) 1.06846(2) 0.845004(12) 0.01787(7) Uani 1 1 d . . .
Br13 Br 0.59583(3) 1.19232(3) 0.431650(18) 0.02772(10) Uani 1 1 d . . .
O21 O 0.17104(17) 0.94580(16) 0.76434(10) 0.0123(4) Uani 1 1 d . . .
O22 O 0.0431(2) 0.8208(2) 0.90898(12) 0.0217(5) Uani 1 1 d . . .
O23 O 0.39218(19) 0.71736(19) 0.76324(12) 0.0202(5) Uani 1 1 d . . .
O24 O 0.4013(2) 1.1580(2) 0.90379(12) 0.0232(5) Uani 1 1 d . . .
O25 O 0.2200(2) 0.98585(19) 0.89676(11) 0.0172(5) Uani 1 1 d . . .
O26 O -0.0636(2) 0.7269(2) 0.62867(12) 0.0242(5) Uani 1 1 d . . .
O27 O 0.3350(2) 0.89573(19) 0.69829(11) 0.0199(5) Uani 1 1 d . . .
O28 O 0.00668(19) 0.9904(2) 0.83384(12) 0.0196(5) Uani 1 1 d . . .
O29 O 0.1658(2) 0.73911(18) 0.69943(11) 0.0171(5) Uani 1 1 d . . .
O30 O 0.38541(19) 0.93976(19) 0.82927(11) 0.0178(5) Uani 1 1 d . . .
O31 O 0.00441(19) 0.78605(18) 0.76813(11) 0.0178(5) Uani 1 1 d . . .
O32 O 0.1181(2) 0.90123(19) 0.63316(11) 0.0209(5) Uani 1 1 d . . .
N37 N 0.2976(2) 0.1375(2) 0.09662(13) 0.0142(5) Uani 1 1 d . . .
O50 O 0.1198(2) 1.10855(18) 0.69945(11) 0.0187(5) Uani 1 1 d . . .
O51 O -0.0574(2) 1.1674(2) 0.76759(13) 0.0250(5) Uani 1 1 d . . .
O52 O 0.1723(2) 1.14986(18) 0.83127(11) 0.0179(5) Uani 1 1 d . . .
C8 C 0.3928(3) 1.1037(3) 0.46958(16) 0.0210(7) Uani 1 1 d . . .
H8 H 0.3653 1.0842 0.4240 0.025 Uiso 1 1 calc R . .
C9 C 0.3240(3) 1.0753(3) 0.51339(16) 0.0202(7) Uani 1 1 d . . .
O53 O -0.04515(19) 0.94711(19) 0.70328(12) 0.0198(5) Uani 1 1 d . . .
O54 O 0.21487(19) 0.78271(18) 0.83023(11) 0.0165(5) Uani 1 1 d . . .
O55 O 0.3373(2) 1.10362(19) 0.76464(11) 0.0182(5) Uani 1 1 d . . .
C69 C 0.0550(3) 0.3504(3) 0.66195(19) 0.0265(8) Uani 1 1 d . . .
H69A H 0.0253 0.3023 0.6896 0.032 Uiso 1 1 calc R . .
H69B H 0.0801 0.3037 0.6262 0.032 Uiso 1 1 calc R . .
C20 C 0.6144(4) 1.3017(4) 0.70089(19) 0.0359(10) Uani 1 1 d . . .
H20A H 0.6861 1.2874 0.6877 0.054 Uiso 1 1 calc R . .
H20B H 0.6273 1.3252 0.7482 0.054 Uiso 1 1 calc R . .
H20C H 0.5844 1.3592 0.6796 0.054 Uiso 1 1 calc R . .
C49 C 0.6698(3) 0.3142(3) 0.04534(19) 0.0283(8) Uani 1 1 d . . .
H49A H 0.6326 0.3625 0.0191 0.043 Uiso 1 1 calc R . .
H49B H 0.7394 0.2976 0.0302 0.043 Uiso 1 1 calc R . .
H49C H 0.6886 0.3502 0.0911 0.043 Uiso 1 1 calc R . .
N60 N 0.1591(3) 0.4286(2) 0.70336(15) 0.0222(6) Uani 1 1 d . . .
C33 C 0.2062(4) 0.4258(3) -0.0011(2) 0.0389(10) Uani 1 1 d . . .
H33A H 0.2668 0.4156 -0.0259 0.058 Uiso 1 1 calc R . .
H33B H 0.2391 0.4469 0.0454 0.058 Uiso 1 1 calc R . .
H33C H 0.1641 0.4832 -0.0152 0.058 Uiso 1 1 calc R . .
C41 C 0.2025(3) -0.2708(3) 0.1114(2) 0.0288(8) Uani 1 1 d . . .
H41A H 0.1446 -0.3339 0.0933 0.043 Uiso 1 1 calc R . .
H41B H 0.2110 -0.2554 0.1589 0.043 Uiso 1 1 calc R . .
H41C H 0.2749 -0.2865 0.0997 0.043 Uiso 1 1 calc R . .
C45 C 0.3616(4) 0.3296(4) 0.3082(2) 0.0383(10) Uani 1 1 d . . .
H45A H 0.4196 0.3484 0.2832 0.057 Uiso 1 1 calc R . .
H45B H 0.3945 0.3474 0.3548 0.057 Uiso 1 1 calc R . .
H45C H 0.2983 0.3711 0.2989 0.057 Uiso 1 1 calc R . .
C36 C 0.2322(3) 0.2303(3) 0.07644(15) 0.0159(6) Uani 1 1 d . . .
H36A H 0.2835 0.2999 0.0909 0.019 Uiso 1 1 calc R . .
H36B H 0.1683 0.2350 0.0999 0.019 Uiso 1 1 calc R . .
C58 C 0.2548(4) 0.4273(3) 0.6013(2) 0.0337(9) Uani 1 1 d . . .
H58A H 0.3055 0.3763 0.6172 0.040 Uiso 1 1 calc R . .
H58B H 0.1872 0.3838 0.5718 0.040 Uiso 1 1 calc R . .
C38 C 0.2149(3) 0.0293(3) 0.07903(16) 0.0168(6) Uani 1 1 d . . .
H38A H 0.1443 0.0428 0.0950 0.020 Uiso 1 1 calc R . .
H38B H 0.1949 0.0089 0.0310 0.020 Uiso 1 1 calc R . .
C40 C 0.1659(3) -0.1698(3) 0.08313(17) 0.0218(7) Uani 1 1 d . . .
H40A H 0.1505 -0.1879 0.0350 0.026 Uiso 1 1 calc R . .
H40B H 0.0948 -0.1516 0.0971 0.026 Uiso 1 1 calc R . .
C42 C 0.3453(3) 0.1660(3) 0.17117(14) 0.0156(6) Uani 1 1 d . . .
H42A H 0.3957 0.1119 0.1826 0.019 Uiso 1 1 calc R . .
H42B H 0.3927 0.2380 0.1807 0.019 Uiso 1 1 calc R . .
C11 C 0.4816(3) 1.1666(3) 0.60675(16) 0.0206(7) Uani 1 1 d . . .
C46 C 0.3988(3) 0.1235(3) 0.06061(16) 0.0163(6) Uani 1 1 d . . .
H46A H 0.4436 0.0703 0.0791 0.020 Uiso 1 1 calc R . .
H46B H 0.3681 0.0924 0.0142 0.020 Uiso 1 1 calc R . .
N14 N 0.3046(3) 1.0701(2) 0.62583(14) 0.0190(6) Uani 1 1 d . . .
C17 C 0.1751(3) 0.9606(3) 0.41828(18) 0.0299(8) Uani 1 1 d . . .
H17A H 0.1822 1.0140 0.3898 0.045 Uiso 1 1 calc R . .
H17B H 0.0981 0.9212 0.4074 0.045 Uiso 1 1 calc R . .
H17C H 0.2296 0.9090 0.4122 0.045 Uiso 1 1 calc R . .
C10 C 0.3701(3) 1.1049(3) 0.58215(16) 0.0180(7) Uani 1 1 d . . .
C64 C -0.1108(4) 0.5392(3) 0.8100(2) 0.0377(10) Uani 1 1 d . . .
H64A H -0.1018 0.5807 0.7754 0.057 Uiso 1 1 calc R . .
H64B H -0.1553 0.5764 0.8391 0.057 Uiso 1 1 calc R . .
H64C H -0.1501 0.4661 0.7907 0.057 Uiso 1 1 calc R . .
C35 C 0.1845(3) 0.2182(3) 0.00233(16) 0.0211(7) Uani 1 1 d . . .
H35A H 0.1298 0.1507 -0.0124 0.025 Uiso 1 1 calc R . .
H35B H 0.2473 0.2117 -0.0220 0.025 Uiso 1 1 calc R . .
C59 C 0.2177(3) 0.4955(3) 0.65971(18) 0.0242(7) Uani 1 1 d . . .
H59A H 0.1650 0.5442 0.6429 0.029 Uiso 1 1 calc R . .
H59B H 0.2855 0.5421 0.6871 0.029 Uiso 1 1 calc R . .
C66 C 0.3560(3) 0.4295(3) 0.7761(2) 0.0293(8) Uani 1 1 d . . .
H66A H 0.4086 0.4434 0.7463 0.035 Uiso 1 1 calc R . .
H66B H 0.3385 0.5007 0.7967 0.035 Uiso 1 1 calc R . .
C34 C 0.1244(3) 0.3178(3) -0.01290(17) 0.0224(7) Uani 1 1 d . . .
H34A H 0.0849 0.3018 -0.0589 0.027 Uiso 1 1 calc R . .
H34B H 0.0663 0.3276 0.0145 0.027 Uiso 1 1 calc R . .
C12 C 0.5463(3) 1.1944(3) 0.56091(17) 0.0208(7) Uani 1 1 d . . .
H12 H 0.6192 1.2357 0.5753 0.025 Uiso 1 1 calc R . .
C67 C 0.4150(4) 0.3720(3) 0.8296(2) 0.0304(8) Uani 1 1 d . . .
H67A H 0.3610 0.3545 0.8578 0.036 Uiso 1 1 calc R . .
H67B H 0.4364 0.3028 0.8087 0.036 Uiso 1 1 calc R . .
C48 C 0.5889(3) 0.2071(3) 0.03846(16) 0.0208(7) Uani 1 1 d . . .
H48A H 0.6279 0.1567 0.0631 0.025 Uiso 1 1 calc R . .
H48B H 0.5683 0.1716 -0.0079 0.025 Uiso 1 1 calc R . .
C18 C 0.5275(3) 1.1959(3) 0.68052(17) 0.0257(8) Uani 1 1 d . . .
H18 H 0.4616 1.2085 0.7023 0.031 Uiso 1 1 calc R . .
C43 C 0.2573(3) 0.1696(3) 0.21576(16) 0.0211(7) Uani 1 1 d . . .
H43A H 0.2131 0.0966 0.2097 0.025 Uiso 1 1 calc R . .
H43B H 0.2042 0.2213 0.2041 0.025 Uiso 1 1 calc R . .
C62 C 0.0768(4) 0.4558(3) 0.81014(19) 0.0295(8) Uani 1 1 d . . .
H62A H 0.0290 0.3857 0.7901 0.035 Uiso 1 1 calc R . .
H62B H 0.1426 0.4404 0.8404 0.035 Uiso 1 1 calc R . .
C61 C 0.1196(3) 0.5092(3) 0.75583(18) 0.0261(8) Uani 1 1 d . . .
H61A H 0.0579 0.5444 0.7342 0.031 Uiso 1 1 calc R . .
H61B H 0.1836 0.5669 0.7764 0.031 Uiso 1 1 calc R . .
C44 C 0.3183(3) 0.2061(3) 0.28889(17) 0.0272(8) Uani 1 1 d . . .
H44A H 0.2648 0.1868 0.3171 0.033 Uiso 1 1 calc R . .
H44B H 0.3834 0.1650 0.2971 0.033 Uiso 1 1 calc R . .
C63 C 0.0069(4) 0.5306(3) 0.8490(2) 0.0320(9) Uani 1 1 d . . .
H63A H -0.0030 0.5020 0.8888 0.038 Uiso 1 1 calc R . .
H63B H 0.0503 0.6044 0.8628 0.038 Uiso 1 1 calc R . .
C47 C 0.4796(3) 0.2303(3) 0.06464(16) 0.0186(7) Uani 1 1 d . . .
H47A H 0.4394 0.2787 0.0390 0.022 Uiso 1 1 calc R . .
H47B H 0.5006 0.2685 0.1105 0.022 Uiso 1 1 calc R . .
C39 C 0.2591(3) -0.0688(3) 0.10633(17) 0.0203(7) Uani 1 1 d . . .
H39A H 0.2769 -0.0515 0.1545 0.024 Uiso 1 1 calc R . .
H39B H 0.3292 -0.0847 0.0906 0.024 Uiso 1 1 calc R . .
C7 C 0.5028(3) 1.1611(3) 0.49369(17) 0.0215(7) Uani 1 1 d . . .
C15 C 0.1996(3) 1.0200(3) 0.49013(17) 0.0229(7) Uani 1 1 d . . .
H15 H 0.1845 0.9653 0.5181 0.028 Uiso 1 1 calc R . .
C19 C 0.5817(3) 1.0983(3) 0.70622(18) 0.0313(9) Uani 1 1 d . . .
H19A H 0.6503 1.0877 0.6884 0.047 Uiso 1 1 calc R . .
H19B H 0.5271 1.0317 0.6923 0.047 Uiso 1 1 calc R . .
H19C H 0.6012 1.1147 0.7539 0.047 Uiso 1 1 calc R . .
C68 C 0.5225(4) 0.4438(3) 0.8720(2) 0.0402(10) Uani 1 1 d . . .
H68A H 0.5751 0.4635 0.8441 0.060 Uiso 1 1 calc R . .
H68B H 0.5593 0.4032 0.9035 0.060 Uiso 1 1 calc R . .
H68C H 0.5009 0.5101 0.8953 0.060 Uiso 1 1 calc R . .
C16 C 0.1189(3) 1.1095(3) 0.5000(2) 0.0308(8) Uani 1 1 d . . .
H16A H 0.1261 1.1376 0.5465 0.046 Uiso 1 1 calc R . .
H16B H 0.0403 1.0773 0.4816 0.046 Uiso 1 1 calc R . .
H16C H 0.1400 1.1691 0.4779 0.046 Uiso 1 1 calc R . .
C70 C -0.0439(4) 0.4102(4) 0.6317(2) 0.0342(9) Uani 1 1 d . . .
H70A H -0.0880 0.4335 0.6657 0.041 Uiso 1 1 calc R . .
H70B H -0.0106 0.4766 0.6185 0.041 Uiso 1 1 calc R . .
C57 C 0.3172(4) 0.5015(3) 0.5633(2) 0.0363(9) Uani 1 1 d . . .
H57A H 0.3895 0.5381 0.5914 0.044 Uiso 1 1 calc R . .
H57B H 0.2702 0.5586 0.5526 0.044 Uiso 1 1 calc R . .
C65 C 0.2447(3) 0.3601(3) 0.73604(19) 0.0253(8) Uani 1 1 d . . .
H65A H 0.2078 0.3202 0.7652 0.030 Uiso 1 1 calc R . .
H65B H 0.2639 0.3055 0.7018 0.030 Uiso 1 1 calc R . .
C71 C -0.1251(4) 0.3397(4) 0.5725(2) 0.0407(10) Uani 1 1 d . . .
H71A H -0.1455 0.2670 0.5828 0.049 Uiso 1 1 calc R . .
H71B H -0.1957 0.3733 0.5646 0.049 Uiso 1 1 calc R . .
C56 C 0.3427(5) 0.4379(4) 0.4994(2) 0.0494(12) Uani 1 1 d . . .
H56A H 0.2713 0.4035 0.4707 0.074 Uiso 1 1 calc R . .
H56B H 0.3898 0.3817 0.5097 0.074 Uiso 1 1 calc R . .
H56C H 0.3830 0.4882 0.4776 0.074 Uiso 1 1 calc R . .
C C -0.0764(5) 0.3254(5) 0.5101(3) 0.0645(17) Uani 1 1 d . . .
HA H -0.1296 0.2746 0.4756 0.097 Uiso 1 1 calc R . .
HB H -0.0040 0.2966 0.5181 0.097 Uiso 1 1 calc R . .
HC H -0.0643 0.3960 0.4965 0.097 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
Mo1 O21 2.3446(19) . ?
Mo1 O22 1.688(2) . ?
Mo1 O25 1.927(2) . ?
Mo1 O28 1.920(2) . ?
Mo1 O31 1.915(2) . ?
Mo1 O54 1.917(2) . ?
Mo2 O21 2.2133(19) . ?
Mo2 O27 1.965(2) . ?
Mo2 O32 1.939(2) . ?
Mo2 O50 1.954(2) . ?
Mo2 O55 1.944(2) . ?
Mo2 N14 1.740(3) . ?
Mo3 O21 2.337(2) . ?
Mo3 O23 1.698(2) . ?
Mo3 O27 1.870(2) . ?
Mo3 O29 1.940(2) . ?
Mo3 O30 1.941(2) . ?
Mo3 O54 1.930(2) . ?
Mo4 O21 2.3484(19) . ?
Mo4 O26 1.683(2) . ?
Mo4 O29 1.933(2) . ?
Mo4 O31 1.925(2) . ?
Mo4 O32 1.912(2) . ?
Mo4 O53 1.935(2) . ?
Mo5 O21 2.344(2) . ?
Mo5 O28 1.930(2) . ?
Mo5 O50 1.904(2) . ?
Mo5 O51 1.691(2) . ?
Mo5 O52 1.939(2) . ?
Mo5 O53 1.930(2) . ?
Mo6 O21 2.3173(19) . ?
Mo6 O24 1.688(2) . ?
Mo6 O25 1.924(2) . ?
Mo6 O30 1.946(2) . ?
Mo6 O52 1.948(2) . ?
Mo6 O55 1.884(2) . ?
Br13 C7 1.892(3) . ?
N37 C36 1.518(4) . ?
N37 C38 1.522(4) . ?
N37 C42 1.526(4) . ?
N37 C46 1.527(4) . ?
C8 C9 1.382(5) . ?
C8 C7 1.386(5) . ?
C9 C10 1.413(5) . ?
C9 C15 1.520(5) . ?
C69 N60 1.521(4) . ?
C69 C70 1.544(5) . ?
C20 C18 1.527(5) . ?
C49 C48 1.519(5) . ?
N60 C59 1.523(4) . ?
N60 C61 1.519(5) . ?
N60 C65 1.525(4) . ?
C33 C34 1.521(5) . ?
C41 C40 1.530(5) . ?
C45 C44 1.519(6) . ?
C36 C35 1.525(4) . ?
C58 C59 1.516(5) . ?
C58 C57 1.516(6) . ?
C38 C39 1.518(4) . ?
C40 C39 1.529(4) . ?
C42 C43 1.507(4) . ?
C11 C10 1.420(5) . ?
C11 C12 1.383(5) . ?
C11 C18 1.507(5) . ?
C46 C47 1.526(4) . ?
N14 C10 1.381(4) . ?
C17 C15 1.518(5) . ?
C64 C63 1.511(6) . ?
C35 C34 1.529(5) . ?
C66 C67 1.522(5) . ?
C66 C65 1.524(5) . ?
C12 C7 1.382(5) . ?
C67 C68 1.520(5) . ?
C48 C47 1.522(4) . ?
C18 C19 1.546(5) . ?
C43 C44 1.540(4) . ?
C62 C61 1.526(5) . ?
C62 C63 1.525(5) . ?
C15 C16 1.542(5) . ?
C70 C71 1.508(6) . ?
C57 C56 1.521(6) . ?
C71 C 1.499(7) . ?

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
O22 Mo1 O21 179.47(10) . . ?
O22 Mo1 O25 103.18(11) . . ?
O22 Mo1 O28 102.96(11) . . ?
O22 Mo1 O31 103.77(11) . . ?
O22 Mo1 O54 104.22(11) . . ?
O25 Mo1 O21 76.56(8) . . ?
O28 Mo1 O21 76.58(9) . . ?
O28 Mo1 O25 87.04(10) . . ?
O31 Mo1 O21 76.49(8) . . ?
O31 Mo1 O25 153.04(9) . . ?
O31 Mo1 O28 87.62(10) . . ?
O31 Mo1 O54 85.89(10) . . ?
O54 Mo1 O21 76.24(8) . . ?
O54 Mo1 O25 86.89(10) . . ?
O54 Mo1 O28 152.82(9) . . ?
O27 Mo2 O21 77.73(9) . . ?
O32 Mo2 O21 78.79(8) . . ?
O32 Mo2 O27 87.67(10) . . ?
O32 Mo2 O50 87.53(10) . . ?
O32 Mo2 O55 156.53(9) . . ?
O50 Mo2 O21 78.85(9) . . ?
O50 Mo2 O27 156.58(9) . . ?
O55 Mo2 O21 77.74(8) . . ?
O55 Mo2 O27 87.28(10) . . ?
O55 Mo2 O50 88.05(10) . . ?
N14 Mo2 O21 175.61(11) . . ?
N14 Mo2 O27 99.53(12) . . ?
N14 Mo2 O32 104.64(11) . . ?
N14 Mo2 O50 103.87(12) . . ?
N14 Mo2 O55 98.81(11) . . ?
O23 Mo3 O21 177.98(9) . . ?
O23 Mo3 O27 105.30(11) . . ?
O23 Mo3 O29 102.39(10) . . ?
O23 Mo3 O30 104.05(10) . . ?
O23 Mo3 O54 102.02(11) . . ?
O27 Mo3 O21 76.47(9) . . ?
O27 Mo3 O29 87.65(10) . . ?
O27 Mo3 O30 87.63(10) . . ?
O27 Mo3 O54 152.67(10) . . ?
O29 Mo3 O21 76.60(8) . . ?
O29 Mo3 O30 153.46(9) . . ?
O30 Mo3 O21 76.90(8) . . ?
O54 Mo3 O21 76.21(8) . . ?
O54 Mo3 O29 85.79(10) . . ?
O54 Mo3 O30 86.52(10) . . ?
O26 Mo4 O21 178.98(10) . . ?
O26 Mo4 O29 103.10(11) . . ?
O26 Mo4 O31 102.85(11) . . ?
O26 Mo4 O32 104.97(11) . . ?
O26 Mo4 O53 104.38(11) . . ?
O29 Mo4 O21 76.44(8) . . ?
O29 Mo4 O53 152.44(10) . . ?
O31 Mo4 O21 76.23(8) . . ?
O31 Mo4 O29 85.94(10) . . ?
O31 Mo4 O53 85.95(10) . . ?
O32 Mo4 O21 75.94(8) . . ?
O32 Mo4 O29 87.38(10) . . ?
O32 Mo4 O31 152.17(9) . . ?
O32 Mo4 O53 87.62(10) . . ?
O53 Mo4 O21 76.05(9) . . ?
O28 Mo5 O21 76.41(8) . . ?
O28 Mo5 O52 86.10(10) . . ?
O50 Mo5 O21 76.57(9) . . ?
O50 Mo5 O28 152.98(10) . . ?
O50 Mo5 O52 87.42(10) . . ?
O50 Mo5 O53 87.85(10) . . ?
O51 Mo5 O21 179.51(10) . . ?
O51 Mo5 O28 104.08(11) . . ?
O51 Mo5 O50 102.95(11) . . ?
O51 Mo5 O52 103.76(11) . . ?
O51 Mo5 O53 103.72(11) . . ?
O52 Mo5 O21 76.26(8) . . ?
O53 Mo5 O21 76.27(8) . . ?
O53 Mo5 O28 85.91(10) . . ?
O53 Mo5 O52 152.48(10) . . ?
O24 Mo6 O21 179.85(12) . . ?
O24 Mo6 O25 102.67(11) . . ?
O24 Mo6 O30 102.86(11) . . ?
O24 Mo6 O52 103.10(11) . . ?
O24 Mo6 O55 103.74(11) . . ?
O25 Mo6 O21 77.29(8) . . ?
O25 Mo6 O30 86.51(10) . . ?
O25 Mo6 O52 87.02(10) . . ?
O30 Mo6 O21 77.28(8) . . ?
O30 Mo6 O52 154.02(9) . . ?
O52 Mo6 O21 76.75(8) . . ?
O55 Mo6 O21 76.30(8) . . ?
O55 Mo6 O25 153.59(10) . . ?
O55 Mo6 O30 87.76(10) . . ?
O55 Mo6 O52 86.94(10) . . ?
Mo1 O21 Mo4 89.15(7) . . ?
Mo2 O21 Mo1 179.63(10) . . ?
Mo2 O21 Mo3 90.66(7) . . ?
Mo2 O21 Mo4 90.56(7) . . ?
Mo2 O21 Mo5 90.48(7) . . ?
Mo2 O21 Mo6 90.90(7) . . ?
Mo3 O21 Mo1 89.55(7) . . ?
Mo3 O21 Mo4 89.76(7) . . ?
Mo3 O21 Mo5 178.78(10) . . ?
Mo5 O21 Mo1 89.31(7) . . ?
Mo5 O21 Mo4 89.78(7) . . ?
Mo6 O21 Mo1 89.39(7) . . ?
Mo6 O21 Mo3 90.03(7) . . ?
Mo6 O21 Mo4 178.53(10) . . ?
Mo6 O21 Mo5 90.40(7) . . ?
Mo6 O25 Mo1 116.75(11) . . ?
Mo3 O27 Mo2 115.15(12) . . ?
Mo1 O28 Mo5 117.70(12) . . ?
Mo4 O29 Mo3 117.20(11) . . ?
Mo3 O30 Mo6 115.78(11) . . ?
Mo1 O31 Mo4 118.13(11) . . ?
Mo4 O32 Mo2 114.71(11) . . ?
C36 N37 C38 108.7(2) . . ?
C36 N37 C42 108.7(2) . . ?
C36 N37 C46 111.5(2) . . ?
C38 N37 C42 110.8(2) . . ?
C38 N37 C46 108.7(2) . . ?
C42 N37 C46 108.4(2) . . ?
Mo5 O50 Mo2 114.10(11) . . ?
Mo5 O52 Mo6 116.59(11) . . ?
C9 C8 C7 119.9(3) . . ?
C8 C9 C10 118.1(3) . . ?
C8 C9 C15 122.3(3) . . ?
C10 C9 C15 119.6(3) . . ?
Mo5 O53 Mo4 117.90(11) . . ?
Mo1 O54 Mo3 118.00(11) . . ?
Mo6 O55 Mo2 115.06(11) . . ?
N60 C69 C70 113.9(3) . . ?
C69 N60 C59 110.4(3) . . ?
C69 N60 C65 108.8(3) . . ?
C59 N60 C65 109.4(3) . . ?
C61 N60 C69 109.4(3) . . ?
C61 N60 C59 108.4(3) . . ?
C61 N60 C65 110.4(3) . . ?
N37 C36 C35 115.5(3) . . ?
C57 C58 C59 111.0(3) . . ?
C39 C38 N37 116.1(3) . . ?
C39 C40 C41 111.7(3) . . ?
C43 C42 N37 116.3(3) . . ?
C10 C11 C18 120.1(3) . . ?
C12 C11 C10 117.7(3) . . ?
C12 C11 C18 122.1(3) . . ?
C47 C46 N37 114.8(3) . . ?
C10 N14 Mo2 171.1(3) . . ?
C9 C10 C11 121.9(3) . . ?
N14 C10 C9 118.2(3) . . ?
N14 C10 C11 119.9(3) . . ?
C36 C35 C34 111.3(3) . . ?
C58 C59 N60 115.3(3) . . ?
C67 C66 C65 112.0(3) . . ?
C33 C34 C35 113.9(3) . . ?
C7 C12 C11 120.1(3) . . ?
C68 C67 C66 112.1(3) . . ?
C49 C48 C47 110.7(3) . . ?
C20 C18 C19 110.0(3) . . ?
C11 C18 C20 113.3(3) . . ?
C11 C18 C19 110.8(3) . . ?
C42 C43 C44 110.1(3) . . ?
C63 C62 C61 111.8(3) . . ?
N60 C61 C62 114.4(3) . . ?
C45 C44 C43 113.8(3) . . ?
C64 C63 C62 113.5(3) . . ?
C48 C47 C46 111.7(3) . . ?
C38 C39 C40 108.8(3) . . ?
C8 C7 Br13 118.1(3) . . ?
C12 C7 Br13 119.7(3) . . ?
C12 C7 C8 122.2(3) . . ?
C9 C15 C16 108.4(3) . . ?
C17 C15 C9 112.8(3) . . ?
C17 C15 C16 110.3(3) . . ?
C71 C70 C69 113.8(3) . . ?
C58 C57 C56 112.7(4) . . ?
C66 C65 N60 113.5(3) . . ?
C C71 C70 114.0(4) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -8 4 0.0854 -1.0000 -8.0000 4.0001 0.7792 -0.2794 0.6179
1 1 -13 0.0413 1.0001 0.9999 -13.0003 -0.0468 0.9594 0.0928
-1 -1 13 0.0195 -1.0001 -0.9999 13.0003 0.0468 -0.9594 -0.0928
7 1 -7 0.1588 6.9999 1.0001 -6.9999 -0.7492 0.3986 0.5197
-8 -1 3 0.1887 -7.9999 -1.0002 2.9998 0.9006 -0.0794 -0.5667
-7 3 3 0.1877 -6.9999 2.9999 2.9998 0.4353 -0.0992 -0.8521
0 0 13 0.0100 -0.0002 0.0001 13.0003 -0.1488 -0.9781 -0.1048
1 8 -3 0.0919 0.9999 8.0000 -3.0001 -0.7907 0.2042 -0.6259
2 -8 0 0.1360 2.0000 -8.0000 0.0001 0.5081 -0.0332 0.8877
-4 2 -11 0.1336 -3.9998 1.9998 -11.0004 0.3686 0.8998 -0.4105

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 1420506'
_audit_update_record             
;
2015-11-28 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H104 Br2 Mo6 N4 O17'
_chemical_formula_weight         1840.89

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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.201(4)
_cell_length_b                   19.611(5)
_cell_length_c                   22.481(6)
_cell_angle_alpha                98.01(5)
_cell_angle_beta                 96.77(4)
_cell_angle_gamma                90.14(6)
_cell_volume                     7022(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24481
_cell_measurement_theta_min      2.471
_cell_measurement_theta_max      25.000

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             3704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.241
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            52661
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.471
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             24481
_reflns_number_gt                18225
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_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     
'w=1/[σ²(Fo²)+(0.0720P)²+9.4070P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24481
_refine_ls_number_parameters     1480
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2B C 0.5125(4) 0.8510(4) 0.3078(3) 0.0414(15) Uiso 0.85 1 d D . P A 1
C3 C 0.5785(4) 0.8385(4) 0.3489(3) 0.0456(19) Uani 0.85 1 d D . P A 1
H3 H 0.6253 0.8169 0.3355 0.055 Uiso 0.85 1 calc R U P A 1
C4 C 0.5758(4) 0.8579(4) 0.4104(3) 0.0448(18) Uani 0.85 1 d D . P A 1
C5 C 0.5087(4) 0.8913(4) 0.4315(3) 0.0503(19) Uani 0.85 1 d D . P A 1
H5 H 0.5074 0.9035 0.4729 0.060 Uiso 0.85 1 calc R U P A 1
C7 C 0.3673(4) 0.9464(4) 0.4140(3) 0.0499(17) Uani 1 1 d . . . . .
H7 H 0.3166 0.9223 0.3935 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3679(5) 1.0175(4) 0.3959(3) 0.067(2) Uani 1 1 d . . . . .
H8A H 0.3700 1.0140 0.3531 0.100 Uiso 1 1 calc R U . . .
H8B H 0.3184 1.0408 0.4061 0.100 Uiso 1 1 calc R U . . .
H8C H 0.4158 1.0430 0.4170 0.100 Uiso 1 1 calc R U . . .
C9 C 0.3641(5) 0.9514(4) 0.4805(3) 0.076(2) Uani 1 1 d . . . . .
H9A H 0.3638 0.9060 0.4918 0.114 Uiso 1 1 calc R U . . .
H9B H 0.4120 0.9769 0.5017 0.114 Uiso 1 1 calc R U . . .
H9C H 0.3146 0.9747 0.4908 0.114 Uiso 1 1 calc R U . . .
C10 C 0.5148(4) 0.8354(4) 0.2388(3) 0.0564(19) Uani 1 1 d D . . . .
H10 H 0.4636 0.8095 0.2218 0.068 Uiso 0.85 1 calc R U P A 1
H10A H 0.4621 0.8100 0.2261 0.068 Uiso 0.15 1 calc R U P A 2
C11 C 0.5159(4) 0.8988(4) 0.2080(3) 0.064(2) Uani 1 1 d . . . . .
H11A H 0.4702 0.9274 0.2182 0.097 Uiso 1 1 calc R U . . .
H11B H 0.5673 0.9239 0.2212 0.097 Uiso 1 1 calc R U . . .
H11C H 0.5110 0.8855 0.1650 0.097 Uiso 1 1 calc R U . . .
C1AA C 0.5866(4) 0.7896(4) 0.2232(3) 0.070(2) Uani 1 1 d . . . . .
H1AA H 0.5853 0.7494 0.2431 0.105 Uiso 1 1 calc R U . . .
H1AB H 0.5819 0.7760 0.1802 0.105 Uiso 1 1 calc R U . . .
H1AC H 0.6381 0.8144 0.2365 0.105 Uiso 1 1 calc R U . . .
C13 C 0.0006(3) 0.8969(3) 0.4016(2) 0.0288(12) Uani 1 1 d . . . . .
C14 C -0.0802(4) 0.9203(3) 0.3985(3) 0.0408(14) Uani 1 1 d . . . . .
C7AA C -0.1163(4) 0.9306(3) 0.4525(3) 0.0456(15) Uani 1 1 d . . . . .
H7AA H -0.1709 0.9452 0.4521 0.055 Uiso 1 1 calc R U . . .
C16 C -0.0733(3) 0.9198(3) 0.5049(2) 0.0419(15) Uani 1 1 d . . . . .
C17 C 0.0071(4) 0.8975(3) 0.5084(3) 0.0486(16) Uani 1 1 d . . . . .
H17 H 0.0351 0.8897 0.5453 0.058 Uiso 1 1 calc R U . . .
C18 C 0.0466(3) 0.8869(3) 0.4559(2) 0.0393(14) Uani 1 1 d . . . . .
C2AA C 0.1358(4) 0.8603(4) 0.4558(3) 0.0482(16) Uani 1 1 d . . . . .
H2AA H 0.1652 0.8869 0.4308 0.058 Uiso 1 1 calc R U . . .
C3AA C 0.1327(5) 0.7860(4) 0.4276(3) 0.077(2) Uani 1 1 d . . . . .
H3AA H 0.1882 0.7691 0.4274 0.116 Uiso 1 1 calc R U . . .
H3AB H 0.1020 0.7593 0.4506 0.116 Uiso 1 1 calc R U . . .
H3AC H 0.1059 0.7821 0.3868 0.116 Uiso 1 1 calc R U . . .
C21 C 0.1837(4) 0.8692(4) 0.5201(3) 0.070(2) Uani 1 1 d . . . . .
H21A H 0.1848 0.9169 0.5371 0.105 Uiso 1 1 calc R U . . .
H21B H 0.1564 0.8426 0.5451 0.105 Uiso 1 1 calc R U . . .
H21C H 0.2395 0.8537 0.5180 0.105 Uiso 1 1 calc R U . . .
C22 C -0.1284(4) 0.9301(3) 0.3360(3) 0.0467(15) Uani 1 1 d . . . . .
H22 H -0.1059 0.8979 0.3048 0.056 Uiso 1 1 calc R U . . .
C23 C -0.1107(4) 1.0017(4) 0.3242(3) 0.0617(19) Uani 1 1 d . . . . .
H23A H -0.0517 1.0090 0.3266 0.093 Uiso 1 1 calc R U . . .
H23B H -0.1362 1.0077 0.2845 0.093 Uiso 1 1 calc R U . . .
H23C H -0.1330 1.0344 0.3538 0.093 Uiso 1 1 calc R U . . .
C24 C -0.2220(4) 0.9136(4) 0.3329(3) 0.073(2) Uani 1 1 d . . . . .
H24A H -0.2296 0.8673 0.3408 0.110 Uiso 1 1 calc R U . . .
H24B H -0.2458 0.9450 0.3627 0.110 Uiso 1 1 calc R U . . .
H24C H -0.2491 0.9183 0.2933 0.110 Uiso 1 1 calc R U . . .
C25 C 0.4289(4) 0.6384(3) 0.1830(2) 0.0418(14) Uani 1 1 d . . . . .
H25A H 0.4347 0.5902 0.1878 0.050 Uiso 1 1 calc R U . . .
H25B H 0.4841 0.6594 0.1906 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3774(4) 0.6723(3) 0.2304(2) 0.0476(16) Uani 1 1 d . . . . .
H26A H 0.3251 0.6472 0.2275 0.057 Uiso 1 1 calc R U . . .
H26B H 0.3652 0.7190 0.2230 0.057 Uiso 1 1 calc R U . . .
C27 C 0.4233(5) 0.6737(4) 0.2932(3) 0.068(2) Uani 1 1 d . . . . .
H27A H 0.4765 0.6973 0.2954 0.082 Uiso 1 1 calc R U . . .
H27B H 0.4340 0.6268 0.3008 0.082 Uiso 1 1 calc R U . . .
C28 C 0.3737(6) 0.7101(4) 0.3423(3) 0.077(2) Uani 1 1 d . . . . .
H28A H 0.4047 0.7099 0.3814 0.115 Uiso 1 1 calc R U . . .
H28B H 0.3639 0.7568 0.3354 0.115 Uiso 1 1 calc R U . . .
H28C H 0.3214 0.6864 0.3408 0.115 Uiso 1 1 calc R U . . .
C29 C 0.3989(3) 0.7170(3) 0.1056(2) 0.0345(13) Uani 1 1 d . . . . .
H29A H 0.3646 0.7443 0.1321 0.041 Uiso 1 1 calc R U . . .
H29B H 0.4558 0.7337 0.1169 0.041 Uiso 1 1 calc R U . . .
C30 C 0.3720(4) 0.7299(3) 0.0413(2) 0.0381(14) Uani 1 1 d . . . . .
H30A H 0.3929 0.6938 0.0133 0.046 Uiso 1 1 calc R U . . .
H30B H 0.3117 0.7284 0.0338 0.046 Uiso 1 1 calc R U . . .
C33 C 0.3054(3) 0.6169(3) 0.1042(2) 0.0363(13) Uani 1 1 d . . . . .
H33A H 0.2869 0.6176 0.0617 0.044 Uiso 1 1 calc R U . . .
H33B H 0.2713 0.6488 0.1272 0.044 Uiso 1 1 calc R U . . .
C34 C 0.2902(4) 0.5452(3) 0.1188(3) 0.0472(16) Uani 1 1 d . . . . .
H34A H 0.3009 0.5453 0.1622 0.057 Uiso 1 1 calc R U . . .
H34B H 0.3282 0.5136 0.0997 0.057 Uiso 1 1 calc R U . . .
C35 C 0.2010(4) 0.5210(3) 0.0969(4) 0.0598(19) Uani 1 1 d . . . . .
H35A H 0.1632 0.5513 0.1178 0.072 Uiso 1 1 calc R U . . .
H35B H 0.1894 0.5237 0.0539 0.072 Uiso 1 1 calc R U . . .
C40 C 0.6722(3) 0.5910(3) 0.0357(3) 0.0423(14) Uani 1 1 d . . . . .
H40A H 0.6986 0.5566 0.0100 0.063 Uiso 1 1 calc R U . . .
H40B H 0.6737 0.6342 0.0204 0.063 Uiso 1 1 calc R U . . .
H40C H 0.7011 0.5958 0.0759 0.063 Uiso 1 1 calc R U . . .
C41 C 0.8859(4) 0.5967(3) 0.2096(3) 0.0518(17) Uani 1 1 d . . . . .
H41A H 0.8879 0.5552 0.2287 0.062 Uiso 1 1 calc R U . . .
H41B H 0.8284 0.6030 0.1940 0.062 Uiso 1 1 calc R U . . .
C42 C 0.9363(4) 0.5853(4) 0.1566(3) 0.0567(18) Uani 1 1 d . . . . .
H42A H 0.9413 0.6282 0.1403 0.068 Uiso 1 1 calc R U . . .
H42B H 0.9918 0.5710 0.1703 0.068 Uiso 1 1 calc R U . . .
C43 C 0.8956(4) 0.5311(4) 0.1080(3) 0.0619(19) Uani 1 1 d . . . . .
H43A H 0.8863 0.4899 0.1259 0.074 Uiso 1 1 calc R U . . .
H43B H 0.8416 0.5473 0.0930 0.074 Uiso 1 1 calc R U . . .
C4AA C 0.4037(4) 0.7991(3) 0.0300(3) 0.0517(17) Uani 1 1 d . . . . .
H4AA H 0.3687 0.8133 -0.0040 0.062 Uiso 1 1 calc R U . . .
H4AB H 0.3979 0.8326 0.0652 0.062 Uiso 1 1 calc R U . . .
C32 C 0.4897(5) 0.8003(4) 0.0174(4) 0.080(2) Uani 1 1 d . . . . .
H32A H 0.5046 0.8459 0.0108 0.120 Uiso 1 1 calc R U . . .
H32B H 0.5253 0.7877 0.0512 0.120 Uiso 1 1 calc R U . . .
H32C H 0.4959 0.7683 -0.0181 0.120 Uiso 1 1 calc R U . . .
C36 C 0.1855(5) 0.4474(4) 0.1078(4) 0.079(3) Uani 1 1 d . . . . .
H36A H 0.1289 0.4340 0.0934 0.118 Uiso 1 1 calc R U . . .
H36B H 0.2221 0.4171 0.0865 0.118 Uiso 1 1 calc R U . . .
H36C H 0.1959 0.4447 0.1503 0.118 Uiso 1 1 calc R U . . .
C37 C 0.4479(3) 0.5972(3) 0.0767(2) 0.0321(12) Uani 1 1 d . . . . .
H37A H 0.4490 0.5516 0.0888 0.039 Uiso 1 1 calc R U . . .
H37B H 0.4210 0.5927 0.0354 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5366(3) 0.6217(3) 0.0773(2) 0.0346(13) Uani 1 1 d . . . . .
H38A H 0.5646 0.6274 0.1183 0.042 Uiso 1 1 calc R U . . .
H38B H 0.5372 0.6659 0.0626 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5816(3) 0.5691(3) 0.0371(2) 0.0322(12) Uani 1 1 d . . . . .
H39A H 0.5529 0.5634 -0.0037 0.039 Uiso 1 1 calc R U . . .
H39B H 0.5803 0.5249 0.0519 0.039 Uiso 1 1 calc R U . . .
C44 C 0.9425(5) 0.5129(4) 0.0573(3) 0.082(3) Uani 1 1 d . . . . .
H44A H 0.9124 0.4782 0.0285 0.123 Uiso 1 1 calc R U . . .
H44B H 0.9507 0.5530 0.0384 0.123 Uiso 1 1 calc R U . . .
H44C H 0.9955 0.4955 0.0714 0.123 Uiso 1 1 calc R U . . .
C45 C 1.0048(4) 0.6538(3) 0.2795(3) 0.0521(17) Uani 1 1 d . . . . .
H45A H 1.0217 0.6954 0.3069 0.062 Uiso 1 1 calc R U . . .
H45B H 1.0353 0.6529 0.2448 0.062 Uiso 1 1 calc R U . . .
C46 C 1.0303(4) 0.5923(4) 0.3112(3) 0.0590(18) Uani 1 1 d . . . . .
H46A H 1.0129 0.5504 0.2844 0.071 Uiso 1 1 calc R U . . .
H46B H 1.0017 0.5937 0.3469 0.071 Uiso 1 1 calc R U . . .
C47 C 1.1240(5) 0.5904(5) 0.3301(4) 0.077(2) Uani 1 1 d . . . . .
H47A H 1.1428 0.6345 0.3528 0.092 Uiso 1 1 calc R U . . .
H47B H 1.1354 0.5554 0.3563 0.092 Uiso 1 1 calc R U . . .
C48 C 1.1705(6) 0.5755(6) 0.2775(5) 0.113(4) Uani 1 1 d . . . . .
H48A H 1.2288 0.5747 0.2911 0.169 Uiso 1 1 calc R U . . .
H48B H 1.1528 0.5315 0.2552 0.169 Uiso 1 1 calc R U . . .
H48C H 1.1601 0.6105 0.2518 0.169 Uiso 1 1 calc R U . . .
C49 C 0.8599(4) 0.6539(3) 0.3089(3) 0.0582(19) Uani 1 1 d . . . . .
H49A H 0.8650 0.6083 0.3209 0.070 Uiso 1 1 calc R U . . .
H49B H 0.8023 0.6592 0.2932 0.070 Uiso 1 1 calc R U . . .
C50 C 0.8811(5) 0.7070(4) 0.3651(4) 0.079(2) Uani 1 1 d D . . . .
H50C H 0.9255 0.6919 0.3928 0.094 Uiso 0.15 1 calc R U P B 2
H50D H 0.8958 0.7515 0.3548 0.094 Uiso 0.15 1 calc R U P B 2
H50A H 0.9392 0.7033 0.3804 0.094 Uiso 0.85 1 calc R U P C 1
H50B H 0.8729 0.7529 0.3541 0.094 Uiso 0.85 1 calc R U P C 1
C51B C 0.7979(15) 0.708(3) 0.390(2) 0.076(3) Uiso 0.15 1 d D . P D 2
H51A H 0.7928 0.6641 0.4045 0.091 Uiso 0.15 1 calc R U P D 2
H51B H 0.8046 0.7424 0.4261 0.091 Uiso 0.15 1 calc R U P D 2
C52 C 0.8580(6) 0.7401(5) 0.4762(4) 0.089(3) Uani 0.85 1 d D . P D 1
H52A H 0.8220 0.7317 0.5055 0.133 Uiso 0.85 1 calc R U P D 1
H52B H 0.9136 0.7272 0.4895 0.133 Uiso 0.85 1 calc R U P D 1
H52C H 0.8576 0.7881 0.4719 0.133 Uiso 0.85 1 calc R U P D 1
C53 C 0.8998(4) 0.7251(3) 0.2327(4) 0.0599(19) Uani 1 1 d . . . . .
H53A H 0.9289 0.7235 0.1972 0.072 Uiso 1 1 calc R U . . .
H53B H 0.9247 0.7622 0.2625 0.072 Uiso 1 1 calc R U . . .
C54 C 0.8094(4) 0.7417(4) 0.2153(4) 0.083(3) Uani 1 1 d . . . . .
H54A H 0.7850 0.7608 0.2512 0.099 Uiso 1 1 calc R U . . .
H54B H 0.7789 0.6998 0.1976 0.099 Uiso 1 1 calc R U . . .
C55 C 0.8022(5) 0.7932(4) 0.1701(4) 0.081(3) Uani 1 1 d . . . . .
H55A H 0.7473 0.8130 0.1686 0.097 Uiso 1 1 calc R U . . .
H55B H 0.8426 0.8304 0.1839 0.097 Uiso 1 1 calc R U . . .
C56 C 0.8162(5) 0.7614(5) 0.1080(4) 0.091(3) Uani 1 1 d . . . . .
H56A H 0.8110 0.7957 0.0813 0.136 Uiso 1 1 calc R U . . .
H56B H 0.8710 0.7426 0.1090 0.136 Uiso 1 1 calc R U . . .
H56C H 0.7757 0.7252 0.0937 0.136 Uiso 1 1 calc R U . . .
C59 C 1.0993(4) 0.3787(4) 0.3324(3) 0.0412(16) Uiso 0.85 1 d . . P E 1
H59 H 1.1482 0.3710 0.3148 0.049 Uiso 0.85 1 calc R U P E 1
C60 C 1.1015(4) 0.3971(4) 0.3950(3) 0.0413(16) Uiso 0.85 1 d D . P E 1
C61 C 1.0310(4) 0.4082(4) 0.4231(3) 0.0454(18) Uiso 0.85 1 d . . P E 1
H61 H 1.0356 0.4186 0.4650 0.054 Uiso 0.85 1 calc R U P E 1
C63 C 0.8723(4) 0.4195(4) 0.4176(3) 0.0589(19) Uani 1 1 d . . . . .
H63A H 0.8267 0.3896 0.3958 0.071 Uiso 0.15 1 calc R U P F 2
H63 H 0.8283 0.3887 0.3948 0.071 Uiso 0.85 1 calc R U P G 1
C64 C 0.8490(5) 0.4936(4) 0.4100(3) 0.081(3) Uani 1 1 d . . . . .
H64A H 0.8002 0.5055 0.4292 0.122 Uiso 1 1 calc R U . . .
H64B H 0.8941 0.5242 0.4283 0.122 Uiso 1 1 calc R U . . .
H64C H 0.8383 0.4975 0.3677 0.122 Uiso 1 1 calc R U . . .
C65 C 0.8795(5) 0.4080(5) 0.4836(3) 0.088(3) Uani 1 1 d . . . . .
H65A H 0.8288 0.4212 0.5000 0.132 Uiso 1 1 calc R U . . .
H65B H 0.8892 0.3602 0.4863 0.132 Uiso 1 1 calc R U . . .
H65C H 0.9250 0.4354 0.5062 0.132 Uiso 1 1 calc R U . . .
C66 C 1.0167(3) 0.3488(3) 0.2297(3) 0.0461(16) Uani 1 1 d . . . . .
H66A H 0.9686 0.3185 0.2137 0.055 Uiso 0.15 1 calc R U P H 2
H66 H 0.9674 0.3188 0.2176 0.055 Uiso 0.85 1 calc R U P I 1
C67 C 1.0053(4) 0.4118(4) 0.1973(3) 0.0605(19) Uani 1 1 d . . . . .
H67A H 1.0017 0.3978 0.1544 0.091 Uiso 1 1 calc R U . . .
H67B H 0.9551 0.4344 0.2070 0.091 Uiso 1 1 calc R U . . .
H67C H 1.0518 0.4429 0.2101 0.091 Uiso 1 1 calc R U . . .
C68 C 1.0922(4) 0.3091(4) 0.2106(3) 0.0599(19) Uani 1 1 d . . . . .
H68A H 1.0848 0.2956 0.1676 0.090 Uiso 1 1 calc R U . . .
H68B H 1.1411 0.3378 0.2218 0.090 Uiso 1 1 calc R U . . .
H68C H 1.0981 0.2687 0.2304 0.090 Uiso 1 1 calc R U . . .
C72B C 0.4320(5) 0.3778(4) 0.5131(3) 0.0317(17) Uiso 0.5 1 d DG . P J 2
C73B C 0.4112(5) 0.4290(4) 0.4774(4) 0.0426(19) Uiso 0.5 1 d G . P J 2
H73B H 0.3737 0.4626 0.4892 0.051 Uiso 0.5 1 calc R U P J 2
C74A C 0.4463(6) 0.4301(5) 0.4240(4) 0.0416(18) Uiso 0.5 1 d G . P J 2
C69B C 0.5023(6) 0.3799(5) 0.4064(3) 0.0331(14) Uiso 0.5 1 d DG . P J 2
C70B C 0.5232(6) 0.3286(5) 0.4421(4) 0.0461(19) Uiso 0.5 1 d DG . P J 2
C71B C 0.4881(5) 0.3275(4) 0.4955(3) 0.049(2) Uiso 0.5 1 d G . P J 2
H71B H 0.5020 0.2932 0.5193 0.059 Uiso 0.5 1 calc R U P J 2
C75B C 0.4040(9) 0.4752(7) 0.3518(6) 0.052(2) Uiso 0.5 1 d D . P J 1
H75B H 0.4517 0.4878 0.3323 0.062 Uiso 0.5 1 calc R U P J 1
C76B C 0.3620(10) 0.5423(8) 0.3772(8) 0.080(4) Uiso 0.5 1 d D . P J 1
H76A H 0.4013 0.5701 0.4059 0.120 Uiso 0.5 1 calc R U P J 1
H76B H 0.3433 0.5675 0.3446 0.120 Uiso 0.5 1 calc R U P J 1
H76C H 0.3153 0.5309 0.3969 0.120 Uiso 0.5 1 calc R U P J 1
C77 C 0.3575(7) 0.4384(6) 0.3223(4) 0.058(2) Uiso 0.75 1 d D . P J 2
H77A H 0.3384 0.4695 0.2944 0.086 Uiso 0.75 1 calc R U P J 2
H77B H 0.3891 0.4027 0.3023 0.086 Uiso 0.75 1 calc R U P J 2
H77C H 0.3107 0.4183 0.3363 0.086 Uiso 0.75 1 calc R U P J 2
C78B C 0.5866(8) 0.2726(7) 0.4243(8) 0.055(2) Uiso 0.5 1 d D . P J 2
H78B H 0.5792 0.2608 0.3801 0.066 Uiso 0.5 1 calc R U P J 2
C79B C 0.5729(13) 0.2073(9) 0.4519(9) 0.079(4) Uiso 0.5 1 d D . P J 2
H79A H 0.5175 0.1896 0.4386 0.119 Uiso 0.5 1 calc R U P J 2
H79B H 0.6123 0.1734 0.4394 0.119 Uiso 0.5 1 calc R U P J 2
H79C H 0.5802 0.2178 0.4952 0.119 Uiso 0.5 1 calc R U P J 2
C80B C 0.6721(9) 0.3030(9) 0.4433(8) 0.065(3) Uiso 0.5 1 d D . P J 2
H80A H 0.6780 0.3438 0.4249 0.097 Uiso 0.5 1 calc R U P J 2
H80B H 0.6805 0.3146 0.4865 0.097 Uiso 0.5 1 calc R U P J 2
H80C H 0.7126 0.2702 0.4307 0.097 Uiso 0.5 1 calc R U P J 2
C81 C 0.9022(3) 0.2209(3) 0.1061(2) 0.0309(12) Uani 1 1 d . . . . .
H81A H 0.8697 0.2482 0.1339 0.037 Uiso 1 1 calc R U . . .
H81B H 0.9590 0.2384 0.1147 0.037 Uiso 1 1 calc R U . . .
C82 C 0.8694(4) 0.2323(3) 0.0423(2) 0.0377(13) Uani 1 1 d . . . . .
H82A H 0.8891 0.1962 0.0136 0.045 Uiso 1 1 calc R U . . .
H82B H 0.8091 0.2297 0.0373 0.045 Uiso 1 1 calc R U . . .
C83 C 0.8974(4) 0.3018(3) 0.0289(3) 0.0421(14) Uani 1 1 d . . . . .
H83A H 0.8610 0.3142 -0.0052 0.051 Uiso 1 1 calc R U . . .
H83B H 0.8915 0.3361 0.0635 0.051 Uiso 1 1 calc R U . . .
C84 C 0.9855(4) 0.3038(4) 0.0148(3) 0.0580(18) Uani 1 1 d . . . . .
H84A H 0.9990 0.3491 0.0068 0.087 Uiso 1 1 calc R U . . .
H84B H 1.0222 0.2928 0.0487 0.087 Uiso 1 1 calc R U . . .
H84C H 0.9917 0.2709 -0.0201 0.087 Uiso 1 1 calc R U . . .
C85 C 0.9497(3) 0.0991(3) 0.0764(2) 0.0277(11) Uani 1 1 d . . . . .
H85A H 0.9522 0.0540 0.0894 0.033 Uiso 1 1 calc R U . . .
H85B H 0.9194 0.0940 0.0361 0.033 Uiso 1 1 calc R U . . .
C86 C 1.0380(3) 0.1235(3) 0.0727(2) 0.0357(13) Uani 1 1 d . . . . .
H86A H 1.0366 0.1656 0.0545 0.043 Uiso 1 1 calc R U . . .
H86B H 1.0679 0.1332 0.1130 0.043 Uiso 1 1 calc R U . . .
C87 C 1.0819(3) 0.0684(3) 0.0350(2) 0.0300(12) Uani 1 1 d . . . . .
H87A H 1.0517 0.0592 -0.0052 0.036 Uiso 1 1 calc R U . . .
H87B H 1.0819 0.0263 0.0531 0.036 Uiso 1 1 calc R U . . .
C88 C 1.1712(3) 0.0893(3) 0.0302(3) 0.0425(15) Uani 1 1 d . . . . .
H88A H 1.1968 0.0530 0.0060 0.064 Uiso 1 1 calc R U . . .
H88B H 1.1715 0.1306 0.0116 0.064 Uiso 1 1 calc R U . . .
H88C H 1.2017 0.0976 0.0699 0.064 Uiso 1 1 calc R U . . .
C89 C 0.8112(3) 0.1204(3) 0.1106(2) 0.0342(13) Uani 1 1 d . . . . .
H89A H 0.7797 0.1518 0.1361 0.041 Uiso 1 1 calc R U . . .
H89B H 0.7883 0.1220 0.0689 0.041 Uiso 1 1 calc R U . . .
C90 C 0.7981(3) 0.0483(3) 0.1248(3) 0.0395(14) Uani 1 1 d . . . . .
H90A H 0.8333 0.0168 0.1024 0.047 Uiso 1 1 calc R U . . .
H90B H 0.8143 0.0473 0.1676 0.047 Uiso 1 1 calc R U . . .
C91 C 0.7091(4) 0.0250(3) 0.1087(4) 0.0583(19) Uani 1 1 d . . . . .
H91A H 0.6925 0.0280 0.0663 0.070 Uiso 1 1 calc R U . . .
H91B H 0.6745 0.0557 0.1323 0.070 Uiso 1 1 calc R U . . .
C92 C 0.6946(4) -0.0480(4) 0.1202(4) 0.070(2) Uani 1 1 d . . . . .
H92A H 0.6369 -0.0605 0.1093 0.106 Uiso 1 1 calc R U . . .
H92B H 0.7279 -0.0788 0.0964 0.106 Uiso 1 1 calc R U . . .
H92C H 0.7098 -0.0511 0.1624 0.106 Uiso 1 1 calc R U . . .
C93 C 0.9411(4) 0.1446(3) 0.1840(2) 0.0365(13) Uani 1 1 d . . . . .
H93A H 0.9510 0.0969 0.1891 0.044 Uiso 1 1 calc R U . . .
H93B H 0.9949 0.1678 0.1888 0.044 Uiso 1 1 calc R U . . .
C94 C 0.8932(4) 0.1765(3) 0.2343(2) 0.0454(15) Uani 1 1 d . . . . .
H94A H 0.8445 0.1482 0.2359 0.055 Uiso 1 1 calc R U . . .
H94B H 0.8748 0.2219 0.2268 0.055 Uiso 1 1 calc R U . . .
C95 C 0.9496(5) 0.1820(4) 0.2945(3) 0.060(2) Uani 1 1 d . . . . .
H95A H 0.9965 0.2125 0.2935 0.072 Uiso 1 1 calc R U . . .
H95B H 0.9709 0.1370 0.3004 0.072 Uiso 1 1 calc R U . . .
C96 C 0.9015(6) 0.2098(4) 0.3472(3) 0.089(3) Uani 1 1 d . . . . .
H96A H 0.9378 0.2129 0.3845 0.133 Uiso 1 1 calc R U . . .
H96B H 0.8811 0.2547 0.3416 0.133 Uiso 1 1 calc R U . . .
H96C H 0.8556 0.1793 0.3485 0.133 Uiso 1 1 calc R U . . .
C97 C 0.3868(5) 0.0871(4) 0.1922(3) 0.069(2) Uani 1 1 d D . . . .
H97A H 0.4004 0.0486 0.2142 0.082 Uiso 0.55 1 calc R U P K 1
H97B H 0.3273 0.0851 0.1801 0.082 Uiso 0.55 1 calc R U P K 1
H97C H 0.3386 0.0942 0.1640 0.082 Uiso 0.45 1 calc R U P L 2
H97D H 0.3728 0.0512 0.2151 0.082 Uiso 0.45 1 calc R U P L 2
C98B C 0.4298(8) 0.0777(7) 0.1364(5) 0.065(4) Uiso 0.6 1 d D . P M 1
H98A H 0.4890 0.0734 0.1475 0.078 Uiso 0.6 1 calc R U P M 1
H98B H 0.4214 0.1179 0.1158 0.078 Uiso 0.6 1 calc R U P M 1
C99B C 0.3833(9) 0.0351(9) 0.0614(8) 0.053(4) Uiso 0.4 1 d D . P M 2
H99A H 0.4131 0.0617 0.0379 0.080 Uiso 0.4 1 calc R U P M 2
H99B H 0.3475 0.0647 0.0841 0.080 Uiso 0.4 1 calc R U P M 2
H99C H 0.3504 0.0000 0.0349 0.080 Uiso 0.4 1 calc R U P M 2
C1A C 0.4465(8) -0.0032(7) 0.0423(6) 0.079(4) Uiso 0.6 1 d D . P M 1
H1AD H 0.4179 -0.0388 0.0135 0.118 Uiso 0.6 1 calc R U P M 1
H1AE H 0.5001 -0.0191 0.0569 0.118 Uiso 0.6 1 calc R U P M 1
H1AF H 0.4532 0.0369 0.0231 0.118 Uiso 0.6 1 calc R U P M 1
C101 C 0.4988(4) 0.1559(4) 0.2616(4) 0.061(2) Uani 1 1 d . . . . .
H10B H 0.5319 0.1525 0.2281 0.074 Uiso 1 1 calc R U . . .
H10C H 0.5117 0.2002 0.2860 0.074 Uiso 1 1 calc R U . . .
C102 C 0.5259(4) 0.1003(4) 0.2997(4) 0.073(2) Uani 1 1 d . . . . .
H10D H 0.5098 0.1117 0.3400 0.088 Uiso 0.5 1 calc R U P N 1
H10E H 0.4999 0.0565 0.2815 0.088 Uiso 0.5 1 calc R U P N 1
H10F H 0.5162 0.0554 0.2755 0.088 Uiso 0.5 1 calc R U P O 2
H10G H 0.4933 0.1025 0.3334 0.088 Uiso 0.5 1 calc R U P O 2
C1C C 0.6739(13) 0.0896(11) 0.2781(9) 0.105(5) Uiso 0.5 1 d . . P P 2
H1CA H 0.7319 0.0953 0.2927 0.157 Uiso 0.5 1 calc R U P P 2
H1CB H 0.6617 0.0420 0.2627 0.157 Uiso 0.5 1 calc R U P P 2
H1CC H 0.6604 0.1171 0.2463 0.157 Uiso 0.5 1 calc R U P P 2
C105 C 0.3934(4) 0.2168(4) 0.2021(4) 0.074(2) Uani 1 1 d . . . . .
H10J H 0.4040 0.2586 0.2307 0.089 Uiso 0.5 1 calc R U P Q 2
H10K H 0.4330 0.2160 0.1728 0.089 Uiso 0.5 1 calc R U P Q 2
H10H H 0.4132 0.2061 0.1629 0.089 Uiso 0.5 1 calc R U P R 1
H10I H 0.4265 0.2555 0.2244 0.089 Uiso 0.5 1 calc R U P R 1
C6AA C 0.3054(9) 0.2189(9) 0.1692(7) 0.054(4) Uiso 0.5 1 d . . P S 2
H6AA H 0.2906 0.1739 0.1464 0.064 Uiso 0.5 1 calc R U P S 2
H6AB H 0.2666 0.2289 0.1988 0.064 Uiso 0.5 1 calc R U P S 2
C19 C 0.2969(9) 0.2723(8) 0.1265(8) 0.051(4) Uiso 0.5 1 d . . P S 2
H19A H 0.2386 0.2816 0.1165 0.062 Uiso 0.5 1 calc R U P S 2
H19B H 0.3244 0.3148 0.1464 0.062 Uiso 0.5 1 calc R U P S 2
C1D C 0.3120(12) 0.2655(11) 0.0893(10) 0.087(4) Uiso 0.5 1 d . . P S 1
H1DA H 0.3067 0.3023 0.0651 0.130 Uiso 0.5 1 calc R U P S 1
H1DB H 0.3675 0.2483 0.0905 0.130 Uiso 0.5 1 calc R U P S 1
H1DC H 0.2731 0.2290 0.0719 0.130 Uiso 0.5 1 calc R U P S 1
C109 C 0.3514(4) 0.1563(4) 0.2852(3) 0.0571(18) Uani 1 1 d . . . . .
H10L H 0.2943 0.1536 0.2664 0.069 Uiso 1 1 calc R U . . .
H10M H 0.3613 0.1157 0.3051 0.069 Uiso 1 1 calc R U . . .
C110 C 0.3621(5) 0.2192(4) 0.3325(4) 0.084(3) Uani 1 1 d . . . . .
H11D H 0.4194 0.2231 0.3509 0.101 Uiso 1 1 calc R U . . .
H11E H 0.3497 0.2599 0.3133 0.101 Uiso 1 1 calc R U . . .
C111 C 0.3067(5) 0.2159(4) 0.3803(4) 0.082(2) Uani 1 1 d . . . . .
H11F H 0.3198 0.2545 0.4121 0.098 Uiso 1 1 calc R U . . .
H11G H 0.3171 0.1738 0.3978 0.098 Uiso 1 1 calc R U . . .
C112 C 0.2132(6) 0.2178(5) 0.3554(4) 0.109(4) Uani 1 1 d . . . . .
H11H H 0.1799 0.2155 0.3877 0.164 Uiso 1 1 calc R U . . .
H11I H 0.2023 0.2598 0.3387 0.164 Uiso 1 1 calc R U . . .
H11J H 0.1996 0.1792 0.3245 0.164 Uiso 1 1 calc R U . . .
Br0A Br -0.12215(4) 0.93881(4) 0.57856(3) 0.04864(19) Uani 0.93 1 d . . P T 1
Br2A Br 0.38882(12) 0.38385(13) 0.58810(8) 0.0730(6) Uani 0.5 1 d D . P J 2
Br3 Br 1.20691(5) 0.40338(5) 0.44228(4) 0.0607(2) Uani 0.85 1 d D . P E 1
Br3A Br 1.1704(3) 0.3433(4) 0.4662(2) 0.0785(19) Uani 0.15 1 d D . P U 2
Br4 Br 0.66649(5) 0.83887(6) 0.46621(4) 0.0682(3) Uani 0.85 1 d . . P A 1
Br4A Br 0.7078(2) 0.9005(4) 0.4420(2) 0.0754(18) Uani 0.15 1 d . . P A 2
N1 N 0.3719(2) 0.8895(2) 0.29045(18) 0.0275(10) Uani 1 1 d . . . . .
N2 N 0.0405(2) 0.8906(2) 0.34988(18) 0.0288(10) Uani 1 1 d . . . . .
N3 N 0.3944(3) 0.6427(2) 0.11707(18) 0.0296(10) Uani 1 1 d . . . . .
N4 N 0.9131(3) 0.6577(3) 0.2582(3) 0.0515(14) Uani 1 1 d . . . . .
N5 N 0.8726(2) 0.3827(2) 0.29043(19) 0.0324(10) Uani 1 1 d . . . . .
N6 N 0.5405(3) 0.3808(2) 0.35083(19) 0.0344(11) Uani 1 1 d D . . . .
N7 N 0.9008(3) 0.1463(2) 0.11899(18) 0.0305(10) Uani 1 1 d . . . . .
N8 N 0.4080(3) 0.1546(3) 0.2361(3) 0.0588(16) Uani 1 1 d . . . . .
O1 O 0.14706(17) 0.89520(16) 0.20032(13) 0.0220(7) Uani 1 1 d . . . . .
O2 O 0.24535(19) 0.79459(18) 0.22744(15) 0.0291(8) Uani 1 1 d . . . . .
O3 O 0.29931(19) 0.89203(19) 0.16765(15) 0.0297(8) Uani 1 1 d . . . . .
O4 O 0.2560(2) 0.99198(18) 0.25393(15) 0.0280(8) Uani 1 1 d . . . . .
O5 O 0.20359(19) 0.89273(18) 0.31364(14) 0.0278(8) Uani 1 1 d . . . . .
O6 O 0.04545(19) 0.99460(17) 0.16668(15) 0.0271(8) Uani 1 1 d . . . . .
O7 O -0.00933(19) 0.89763(18) 0.22479(14) 0.0268(8) Uani 1 1 d . . . . .
O8 O 0.1006(2) 0.99301(18) 0.28246(14) 0.0278(8) Uani 1 1 d . . . . .
O9 O 0.1896(2) 0.80013(19) 0.11260(15) 0.0308(8) Uani 1 1 d . . . . .
O10 O 0.1353(2) 0.68734(19) 0.16560(18) 0.0412(10) Uani 1 1 d . . . . .
O11 O 0.2452(2) 0.9009(2) 0.04296(16) 0.0387(9) Uani 1 1 d . . . . .
O12 O 0.0885(2) 0.89772(19) 0.08357(14) 0.0291(8) Uani 1 1 d . . . . .
O13 O -0.0819(2) 0.90220(19) 0.10564(15) 0.0314(8) Uani 1 1 d . . . . .
O14 O 0.0350(2) 0.80107(18) 0.14077(15) 0.0281(8) Uani 1 1 d . . . . .
O15 O 0.1987(2) 0.99271(18) 0.14040(15) 0.0294(8) Uani 1 1 d . . . . .
O16 O 0.0920(2) 0.79464(18) 0.25410(15) 0.0276(8) Uani 1 1 d . . . . .
O17 O 0.1537(2) 1.10335(19) 0.22603(18) 0.0407(9) Uani 1 1 d . . . . .
O18 O 0.64727(18) 0.39515(16) 0.20309(14) 0.0247(8) Uani 1 1 d . . . . .
O19 O 0.7581(2) 0.48817(19) 0.26026(16) 0.0332(8) Uani 1 1 d . . . . .
O20 O 0.7454(2) 0.29127(19) 0.22412(16) 0.0319(8) Uani 1 1 d . . . . .
O21 O 0.7993(2) 0.39537(19) 0.17021(16) 0.0324(8) Uani 1 1 d . . . . .
O22 O 0.7042(2) 0.38704(19) 0.31546(15) 0.0295(8) Uani 1 1 d . . . . .
O23 O 0.49104(19) 0.39492(19) 0.22710(15) 0.0300(8) Uani 1 1 d . . . . .
O24 O 0.5465(2) 0.49663(18) 0.17485(16) 0.0330(8) Uani 1 1 d . . . . .
O25 O 0.6979(2) 0.49744(19) 0.14785(16) 0.0337(9) Uani 1 1 d . . . . .
O26 O 0.5346(2) 0.30413(18) 0.13995(16) 0.0307(8) Uani 1 1 d . . . . .
O27 O 0.5884(2) 0.40368(19) 0.08739(15) 0.0304(8) Uani 1 1 d . . . . .
O28 O 0.5935(2) 0.29101(18) 0.25192(16) 0.0300(8) Uani 1 1 d . . . . .
O29 O 0.6321(2) 0.1883(2) 0.1572(2) 0.0459(10) Uani 1 1 d . . . . .
O30 O 0.6902(2) 0.30487(19) 0.11120(16) 0.0334(9) Uani 1 1 d . . . . .
O31 O 0.7461(2) 0.4118(2) 0.04783(16) 0.0400(10) Uani 1 1 d . . . . .
O32 O 0.6573(2) 0.6035(2) 0.2406(2) 0.0495(11) Uani 1 1 d . . . . .
O33 O 0.6007(2) 0.48805(18) 0.28880(16) 0.0328(8) Uani 1 1 d . . . . .
O34 O 0.4191(2) 0.4091(2) 0.10924(17) 0.0389(9) Uani 1 1 d . . . . .
Mo1 Mo 0.27450(2) 0.89206(2) 0.24901(2) 0.02613(12) Uani 1 1 d . . . . .
Mo2 Mo 0.08878(2) 0.89019(2) 0.28459(2) 0.02368(11) Uani 1 1 d . . . . .
Mo3 Mo 0.14942(3) 1.01639(2) 0.21791(2) 0.02776(12) Uani 1 1 d . . . . .
Mo4 Mo 0.01297(2) 0.89847(2) 0.14522(2) 0.02434(11) Uani 1 1 d . . . . .
Mo5 Mo 0.14115(3) 0.77418(2) 0.17811(2) 0.02738(12) Uani 1 1 d . . . . .
Mo6 Mo 0.20443(3) 0.90012(2) 0.10868(2) 0.02627(12) Uani 1 1 d . . . . .
Mo7 Mo 0.77416(3) 0.38596(3) 0.25093(2) 0.02918(12) Uani 1 1 d . . . . .
Mo8 Mo 0.58825(3) 0.38500(2) 0.28616(2) 0.02770(12) Uani 1 1 d . . . . .
Mo9 Mo 0.65313(3) 0.51608(2) 0.22749(2) 0.03110(12) Uani 1 1 d . . . . .
Mo10 Mo 0.51373(3) 0.40391(2) 0.14863(2) 0.02786(12) Uani 1 1 d . . . . .
Mo11 Mo 0.63857(3) 0.27511(2) 0.17371(2) 0.03113(12) Uani 1 1 d . . . . .
Mo12 Mo 0.70528(3) 0.40610(2) 0.11260(2) 0.02823(12) Uani 1 1 d . . . . .
Br1 Br -0.1100(6) 0.8850(6) 0.5861(5) 0.055(2) Uiso 0.07 1 d . . P T 2
Br2 Br 0.38797(11) 0.42882(11) 0.58171(8) 0.0600(5) Uani 0.5 1 d D . P J 1
C1E C 0.6145(12) 0.0961(11) 0.3024(9) 0.078(4) Uiso 0.5 1 d . . P V 1
H1EA H 0.6307 0.0787 0.2630 0.094 Uiso 0.5 1 calc R U P V 1
H1EB H 0.6406 0.1410 0.3161 0.094 Uiso 0.5 1 calc R U P V 1
C98A C 0.4605(10) 0.0631(9) 0.1561(8) 0.062(5) Uiso 0.4 1 d D . P M 2
H98C H 0.4797 0.1023 0.1391 0.074 Uiso 0.4 1 calc R U P M 2
H98D H 0.5057 0.0506 0.1846 0.074 Uiso 0.4 1 calc R U P M 2
C99A C 0.3969(7) 0.0145(6) 0.0942(5) 0.052(3) Uiso 0.6 1 d D . P M 1
H99D H 0.3971 -0.0242 0.1168 0.062 Uiso 0.6 1 calc R U P M 1
H99E H 0.3398 0.0220 0.0785 0.062 Uiso 0.6 1 calc R U P M 1
C1G C 0.4440(13) 0.0021(10) 0.1041(7) 0.077(6) Uiso 0.4 1 d D . P M 2
H1GA H 0.4942 -0.0115 0.0862 0.092 Uiso 0.4 1 calc R U P M 2
H1GB H 0.4195 -0.0375 0.1174 0.092 Uiso 0.4 1 calc R U P M 2
C72A C 0.4303(5) 0.4088(4) 0.5076(3) 0.0317(17) Uiso 0.5 1 d DG . P J 1
C73A C 0.4031(5) 0.4460(4) 0.4610(3) 0.0426(19) Uiso 0.5 1 d G . P J 1
H73A H 0.3618 0.4785 0.4660 0.051 Uiso 0.5 1 calc R U P J 1
C74B C 0.4375(6) 0.4347(5) 0.4067(3) 0.0416(18) Uiso 0.5 1 d G . P J 1
C69A C 0.4992(6) 0.3862(6) 0.3992(3) 0.0331(14) Uiso 0.5 1 d DG . P J 1
C70A C 0.5264(5) 0.3490(5) 0.4458(4) 0.0461(19) Uiso 0.5 1 d DG . P J 1
C71A C 0.4920(5) 0.3603(4) 0.5001(3) 0.049(2) Uiso 0.5 1 d G . P J 1
H71A H 0.5103 0.3355 0.5313 0.059 Uiso 0.5 1 calc R U P J 1
C75A C 0.4141(8) 0.4792(7) 0.3779(5) 0.052(2) Uiso 0.5 1 d D . P J 2
H75A H 0.4628 0.4968 0.3623 0.062 Uiso 0.5 1 calc R U P J 2
C76A C 0.3728(10) 0.5426(8) 0.4136(7) 0.080(4) Uiso 0.5 1 d D . P J 2
H76D H 0.3525 0.5737 0.3861 0.120 Uiso 0.5 1 calc R U P J 2
H76E H 0.3275 0.5266 0.4322 0.120 Uiso 0.5 1 calc R U P J 2
H76F H 0.4134 0.5661 0.4442 0.120 Uiso 0.5 1 calc R U P J 2
C0AA C 0.3450(18) 0.4262(16) 0.3046(13) 0.058(2) Uiso 0.25 1 d D . P J 1
H0AA H 0.3745 0.3858 0.2907 0.086 Uiso 0.25 1 calc R U P J 1
H0AB H 0.2981 0.4130 0.3231 0.086 Uiso 0.25 1 calc R U P J 1
H0AC H 0.3261 0.4497 0.2709 0.086 Uiso 0.25 1 calc R U P J 1
C1I C 0.5920(4) 0.8997(15) 0.4061(5) 0.0448(18) Uani 0.15 1 d DG . P A 2
C1H C 0.5925(3) 0.8770(15) 0.3448(6) 0.0456(19) Uani 0.15 1 d DG . P A 2
H1H H 0.6426 0.8670 0.3293 0.055 Uiso 0.15 1 calc R U P A 2
C2A C 0.5182(4) 0.8691(8) 0.3065(4) 0.0414(15) Uiso 0.15 1 d DG . P A 2
C1 C 0.4434(3) 0.8840(3) 0.32957(18) 0.0372(13) Uani 1 1 d DG . . . .
C6B C 0.4429(3) 0.9067(3) 0.39091(18) 0.0408(14) Uani 1 1 d DG . . . .
C5AA C 0.5172(5) 0.9146(8) 0.4292(3) 0.0503(19) Uani 0.15 1 d DG . P A 2
H5AA H 0.5168 0.9298 0.4702 0.060 Uiso 0.15 1 calc R U P A 2
C1J C 0.2941(15) 0.2919(13) 0.1526(11) 0.114(9) Uiso 0.5 1 d . . P S 1
H1JA H 0.3328 0.3293 0.1695 0.136 Uiso 0.5 1 calc R U P S 1
H1JB H 0.2384 0.3101 0.1509 0.136 Uiso 0.5 1 calc R U P S 1
C1K C 0.3339(12) 0.2486(11) 0.0704(8) 0.087(4) Uiso 0.5 1 d . . P S 2
H1KA H 0.3277 0.2834 0.0442 0.130 Uiso 0.5 1 calc R U P S 2
H1KB H 0.3919 0.2401 0.0802 0.130 Uiso 0.5 1 calc R U P S 2
H1KC H 0.3062 0.2069 0.0503 0.130 Uiso 0.5 1 calc R U P S 2
C1L C 0.3007(12) 0.2391(12) 0.1925(10) 0.093(7) Uiso 0.5 1 d . . P S 1
H1LA H 0.2656 0.1996 0.1747 0.111 Uiso 0.5 1 calc R U P S 1
H1LB H 0.2825 0.2571 0.2311 0.111 Uiso 0.5 1 calc R U P S 1
C12 C 1.0846(7) 0.3590(8) 0.4071(7) 0.0413(16) Uiso 0.15 1 d DG . P U 2
C15 C 1.0875(7) 0.3439(14) 0.3451(8) 0.0412(16) Uiso 0.15 1 d DG . P U 2
H15 H 1.1349 0.3248 0.3305 0.049 Uiso 0.15 1 calc R U P U 2
C58B C 1.0194(8) 0.3574(12) 0.3050(5) 0.0395(15) Uiso 0.15 1 d DG . P U 2
C57 C 0.9486(3) 0.3860(3) 0.3268(2) 0.0370(13) Uani 1 1 d G . . . .
C62A C 0.9457(9) 0.4010(13) 0.3888(2) 0.0412(14) Uiso 0.15 1 d G . P U 2
CNT4 C 1.0138(11) 0.3876(13) 0.4290(4) 0.0454(18) Uiso 0.15 1 d DG . P U 2
HNT4 H 1.0119 0.3976 0.4704 0.054 Uiso 0.15 1 calc R U P U 2
C62B C 0.9520(4) 0.4042(4) 0.3894(3) 0.0412(14) Uiso 0.85 1 d D . P E 1
C78A C 0.5921(8) 0.2904(7) 0.4335(8) 0.055(2) Uiso 0.5 1 d D . P J 1
H78A H 0.5883 0.2752 0.3898 0.066 Uiso 0.5 1 calc R U P J 1
C80A C 0.6744(10) 0.3264(9) 0.4543(8) 0.065(3) Uiso 0.5 1 d D . P J 1
H80D H 0.6782 0.3662 0.4342 0.097 Uiso 0.5 1 calc R U P J 1
H80E H 0.6793 0.3404 0.4972 0.097 Uiso 0.5 1 calc R U P J 1
H80F H 0.7185 0.2956 0.4448 0.097 Uiso 0.5 1 calc R U P J 1
C79A C 0.5870(13) 0.2275(9) 0.4657(9) 0.079(4) Uiso 0.5 1 d D . P J 1
H79D H 0.5345 0.2041 0.4527 0.119 Uiso 0.5 1 calc R U P J 1
H79E H 0.6312 0.1969 0.4562 0.119 Uiso 0.5 1 calc R U P J 1
H79F H 0.5920 0.2417 0.5086 0.119 Uiso 0.5 1 calc R U P J 1
C8AA C 0.6264(12) 0.1105(11) 0.3256(8) 0.078(4) Uiso 0.5 1 d . . P P 2
H8AA H 0.6388 0.1584 0.3415 0.094 Uiso 0.5 1 calc R U P P 2
H8AB H 0.6401 0.0831 0.3580 0.094 Uiso 0.5 1 calc R U P P 2
C9AA C 0.6371(12) 0.0502(11) 0.3441(9) 0.105(5) Uiso 0.5 1 d . . P V 1
H9AA H 0.6963 0.0448 0.3482 0.157 Uiso 0.5 1 calc R U P V 1
H9AB H 0.6202 0.0680 0.3826 0.157 Uiso 0.5 1 calc R U P V 1
H9AC H 0.6103 0.0062 0.3298 0.157 Uiso 0.5 1 calc R U P V 1
C58A C 1.0221(4) 0.3723(4) 0.2968(3) 0.0395(15) Uiso 0.85 1 d . . P E 1
C0BA C 0.714(2) 0.721(3) 0.358(2) 0.062(13) Uiso 0.15 1 d D . P D 2
H0BA H 0.6721 0.7185 0.3846 0.093 Uiso 0.15 1 calc R U P D 2
H0BB H 0.7136 0.7654 0.3449 0.093 Uiso 0.15 1 calc R U P D 2
H0BC H 0.7017 0.6861 0.3231 0.093 Uiso 0.15 1 calc R U P D 2
C51A C 0.8274(6) 0.6970(6) 0.4147(4) 0.076(3) Uiso 0.85 1 d D . P D 1
H51C H 0.8267 0.6487 0.4196 0.091 Uiso 0.85 1 calc R U P D 1
H51D H 0.7708 0.7096 0.4021 0.091 Uiso 0.85 1 calc R U P D 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2B C3 1.374(8) . ?
C2B C1 1.399(7) . ?
C2B C10 1.544(9) . ?
C3 C4 1.388(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(8) . ?
C4 Br4 1.890(6) . ?
C5 C6B 1.383(8) . ?
C5 H5 0.9300 . ?
C7 C9 1.492(9) . ?
C7 C8 1.505(10) . ?
C7 C6B 1.554(8) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.505(10) . ?
C10 C1AA 1.515(8) . ?
C10 C2A 1.567(9) . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C13 C14 1.385(7) . ?
C13 N2 1.387(6) . ?
C13 C18 1.393(7) . ?
C14 C7AA 1.400(7) . ?
C14 C22 1.562(8) . ?
C7AA C16 1.338(8) . ?
C7AA H7AA 0.9300 . ?
C16 C17 1.372(8) . ?
C16 Br0A 1.910(5) . ?
C16 Br1 2.181(12) . ?
C17 C18 1.399(7) . ?
C17 H17 0.9300 . ?
C18 C2AA 1.537(8) . ?
C2AA C3AA 1.504(9) . ?
C2AA C21 1.545(8) . ?
C2AA H2AA 0.9800 . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.498(9) . ?
C22 C24 1.542(8) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.513(8) . ?
C25 N3 1.535(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.514(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.539(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.516(7) . ?
C29 N3 1.517(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C4AA 1.513(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C33 N3 1.509(7) . ?
C33 C34 1.514(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.524(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.522(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C40 C39 1.534(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.514(8) . ?
C41 N4 1.530(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.504(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.448(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C4AA C32 1.455(9) . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.514(7) . ?
C37 N3 1.529(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.521(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 N4 1.513(7) . ?
C45 C46 1.517(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.528(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.472(11) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 N4 1.516(8) . ?
C49 C50 1.525(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51B 1.521(17) . ?
C50 C51A 1.526(10) . ?
C50 H50C 0.9700 . ?
C50 H50D 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51B C0BA 1.508(18) . ?
C51B H51A 0.9700 . ?
C51B H51B 0.9700 . ?
C52 C51A 1.544(10) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 N4 1.519(8) . ?
C53 C54 1.519(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.525(10) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.491(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C59 C58A 1.398(9) . ?
C59 C60 1.399(9) . ?
C59 H59 0.9300 . ?
C60 C61 1.372(9) . ?
C60 Br3 1.897(6) . ?
C61 C62B 1.403(9) . ?
C61 H61 0.9300 . ?
C63 C62A 1.443(12) . ?
C63 C62B 1.517(9) . ?
C63 C65 1.524(9) . ?
C63 C64 1.529(11) . ?
C63 H63A 0.9800 . ?
C63 H63 0.9800 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C58A 1.507(9) . ?
C66 C67 1.520(9) . ?
C66 C68 1.523(8) . ?
C66 C58B 1.673(12) . ?
C66 H66A 0.9800 . ?
C66 H66 0.9800 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C72B C73B 1.3900 . ?
C72B C71B 1.3900 . ?
C72B Br2A 1.889(5) . ?
C73B C74A 1.3900 . ?
C73B H73B 0.9300 . ?
C74A C69B 1.3900 . ?
C74A C75A 1.559(15) . ?
C69B C70B 1.3900 . ?
C69B N6 1.459(6) . ?
C70B C71B 1.3900 . ?
C70B C78B 1.549(12) . ?
C71B H71B 0.9300 . ?
C75B C76B 1.553(11) . ?
C75B C0AA 1.561(12) . ?
C75B C74B 1.602(15) . ?
C75B H75B 0.9800 . ?
C76B H76A 0.9600 . ?
C76B H76B 0.9600 . ?
C76B H76C 0.9600 . ?
C77 C75A 1.578(10) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78B C80B 1.498(13) . ?
C78B C79B 1.526(13) . ?
C78B H78B 0.9800 . ?
C79B H79A 0.9600 . ?
C79B H79B 0.9600 . ?
C79B H79C 0.9600 . ?
C80B H80A 0.9600 . ?
C80B H80B 0.9600 . ?
C80B H80C 0.9600 . ?
C81 C82 1.517(7) . ?
C81 N7 1.532(6) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.515(8) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.500(8) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.522(7) . ?
C85 N7 1.529(6) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 C87 1.510(7) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.524(7) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C90 1.512(7) . ?
C89 N7 1.519(6) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 C91 1.499(8) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 C92 1.512(9) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.512(7) . ?
C93 N7 1.533(6) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 C95 1.532(8) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C96 1.531(9) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 C98B 1.496(10) . ?
C97 N8 1.548(8) . ?
C97 C98A 1.559(12) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 H97C 0.9700 . ?
C97 H97D 0.9700 . ?
C98B C99A 1.506(11) . ?
C98B H98A 0.9700 . ?
C98B H98B 0.9700 . ?
C99B C1G 1.504(14) . ?
C99B H99A 0.9600 . ?
C99B H99B 0.9600 . ?
C99B H99C 0.9600 . ?
C1A C99A 1.496(11) . ?
C1A H1AD 0.9600 . ?
C1A H1AE 0.9600 . ?
C1A H1AF 0.9600 . ?
C101 C102 1.512(10) . ?
C101 N8 1.514(8) . ?
C101 H10B 0.9700 . ?
C101 H10C 0.9700 . ?
C102 C1E 1.43(2) . ?
C102 C8AA 1.67(2) . ?
C102 H10D 0.9700 . ?
C102 H10E 0.9700 . ?
C102 H10F 0.9700 . ?
C102 H10G 0.9700 . ?
C1C C8AA 1.40(3) . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C105 C6AA 1.532(16) . ?
C105 N8 1.533(9) . ?
C105 C1L 1.56(2) . ?
C105 H10J 0.9700 . ?
C105 H10K 0.9700 . ?
C105 H10H 0.9700 . ?
C105 H10I 0.9700 . ?
C6AA C19 1.51(2) . ?
C6AA H6AA 0.9700 . ?
C6AA H6AB 0.9700 . ?
C19 C1K 1.48(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C1D C1J 1.51(3) . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C109 C110 1.508(9) . ?
C109 N8 1.511(8) . ?
C109 H10L 0.9700 . ?
C109 H10M 0.9700 . ?
C110 C111 1.486(10) . ?
C110 H11D 0.9700 . ?
C110 H11E 0.9700 . ?
C111 C112 1.554(11) . ?
C111 H11F 0.9700 . ?
C111 H11G 0.9700 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C112 H11J 0.9600 . ?
Br3A C12 1.863(7) . ?
Br4A C1I 1.952(5) . ?
N1 C1 1.383(6) . ?
N1 Mo1 1.740(4) . ?
N2 Mo2 1.742(4) . ?
N5 C57 1.392(6) . ?
N5 Mo7 1.737(4) . ?
N6 C69A 1.334(6) . ?
N6 Mo8 1.737(4) . ?
O1 Mo1 2.225(3) . ?
O1 Mo2 2.228(3) . ?
O1 Mo3 2.354(3) . ?
O1 Mo5 2.355(3) . ?
O1 Mo6 2.371(3) . ?
O1 Mo4 2.376(3) . ?
O2 Mo5 1.916(3) . ?
O2 Mo1 1.948(4) . ?
O3 Mo1 1.918(3) . ?
O3 Mo6 1.930(3) . ?
O4 Mo3 1.911(3) . ?
O4 Mo1 1.973(4) . ?
O5 Mo2 1.896(3) . ?
O5 Mo1 1.954(3) . ?
O6 Mo4 1.935(4) . ?
O6 Mo3 1.936(3) . ?
O7 Mo4 1.869(3) . ?
O7 Mo2 1.977(3) . ?
O8 Mo3 1.843(3) . ?
O8 Mo2 2.033(4) . ?
O9 Mo5 1.877(3) . ?
O9 Mo6 1.991(4) . ?
O10 Mo5 1.688(4) . ?
O11 Mo6 1.689(3) . ?
O12 Mo6 1.894(3) . ?
O12 Mo4 1.953(3) . ?
O13 Mo4 1.690(3) . ?
O14 Mo5 1.931(3) . ?
O14 Mo4 1.935(4) . ?
O15 Mo6 1.863(4) . ?
O15 Mo3 1.998(3) . ?
O16 Mo2 1.907(4) . ?
O16 Mo5 1.961(3) . ?
O17 Mo3 1.690(4) . ?
O18 Mo7 2.225(3) . ?
O18 Mo8 2.228(3) . ?
O18 Mo11 2.354(3) . ?
O18 Mo9 2.358(3) . ?
O18 Mo12 2.375(3) . ?
O18 Mo10 2.376(3) . ?
O19 Mo9 1.886(3) . ?
O19 Mo7 2.007(4) . ?
O20 Mo7 1.910(4) . ?
O20 Mo11 1.954(3) . ?
O21 Mo12 1.912(3) . ?
O21 Mo7 1.939(3) . ?
O22 Mo8 1.914(3) . ?
O22 Mo7 1.942(3) . ?
O23 Mo10 1.876(3) . ?
O23 Mo8 1.965(3) . ?
O24 Mo10 1.886(4) . ?
O24 Mo9 1.980(4) . ?
O25 Mo12 1.865(4) . ?
O25 Mo9 1.997(4) . ?
O26 Mo11 1.887(3) . ?
O26 Mo10 1.973(4) . ?
O27 Mo12 1.909(3) . ?
O27 Mo10 1.937(3) . ?
O28 Mo8 1.902(4) . ?
O28 Mo11 1.968(3) . ?
O29 Mo11 1.691(4) . ?
O30 Mo11 1.876(4) . ?
O30 Mo12 1.995(4) . ?
O31 Mo12 1.686(3) . ?
O32 Mo9 1.697(4) . ?
O33 Mo9 1.846(4) . ?
O33 Mo8 2.023(4) . ?
O34 Mo10 1.689(4) . ?
Mo1 Mo2 3.2046(10) . ?
Mo7 Mo8 3.2040(11) . ?
Br2 C72A 1.867(5) . ?
C1E C9AA 1.41(3) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C98A C1G 1.551(14) . ?
C98A H98C 0.9700 . ?
C98A H98D 0.9700 . ?
C99A H99D 0.9700 . ?
C99A H99E 0.9700 . ?
C1G H1GA 0.9700 . ?
C1G H1GB 0.9700 . ?
C72A C73A 1.3900 . ?
C72A C71A 1.3900 . ?
C73A C74B 1.3900 . ?
C73A H73A 0.9300 . ?
C74B C69A 1.3900 . ?
C69A C70A 1.3900 . ?
C70A C71A 1.3900 . ?
C70A C78A 1.586(12) . ?
C71A H71A 0.9300 . ?
C75A C76A 1.579(11) . ?
C75A H75A 0.9800 . ?
C76A H76D 0.9600 . ?
C76A H76E 0.9600 . ?
C76A H76F 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C1I C1H 1.3900 . ?
C1I C5AA 1.3900 . ?
C1H C2A 1.3900 . ?
C1H H1H 0.9300 . ?
C2A C1 1.3900 . ?
C1 C6B 1.3900 . ?
C6B C5AA 1.3900 . ?
C5AA H5AA 0.9300 . ?
C1J C1L 1.46(3) . ?
C1J H1JA 0.9700 . ?
C1J H1JB 0.9700 . ?
C1K H1KA 0.9600 . ?
C1K H1KB 0.9600 . ?
C1K H1KC 0.9600 . ?
C1L H1LA 0.9700 . ?
C1L H1LB 0.9700 . ?
C12 C15 1.3900 . ?
C12 CNT4 1.3900 . ?
C15 C58B 1.3900 . ?
C15 H15 0.9300 . ?
C58B C57 1.3900 . ?
C57 C62A 1.3900 . ?
C57 C62B 1.397(8) . ?
C57 C58A 1.444(9) . ?
C62A CNT4 1.3900 . ?
CNT4 HNT4 0.9300 . ?
C78A C80A 1.501(13) . ?
C78A C79A 1.523(13) . ?
C78A H78A 0.9800 . ?
C80A H80D 0.9600 . ?
C80A H80E 0.9600 . ?
C80A H80F 0.9600 . ?
C79A H79D 0.9600 . ?
C79A H79E 0.9600 . ?
C79A H79F 0.9600 . ?
C8AA H8AA 0.9700 . ?
C8AA H8AB 0.9700 . ?
C9AA H9AA 0.9600 . ?
C9AA H9AB 0.9600 . ?
C9AA H9AC 0.9600 . ?
C0BA H0BA 0.9600 . ?
C0BA H0BB 0.9600 . ?
C0BA H0BC 0.9600 . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2B C1 118.4(6) . . ?
C3 C2B C10 122.5(6) . . ?
C1 C2B C10 118.9(5) . . ?
C2B C3 C4 120.4(6) . . ?
C2B C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 Br4 119.2(5) . . ?
C3 C4 Br4 119.7(5) . . ?
C4 C5 C6B 119.5(6) . . ?
C4 C5 H5 120.2 . . ?
C6B C5 H5 120.2 . . ?
C9 C7 C8 109.8(6) . . ?
C9 C7 C6B 114.6(5) . . ?
C8 C7 C6B 108.7(5) . . ?
C9 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
C6B C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C1AA 110.2(6) . . ?
C11 C10 C2B 113.9(6) . . ?
C1AA C10 C2B 111.7(6) . . ?
C11 C10 C2A 100.5(8) . . ?
C1AA C10 C2A 116.2(6) . . ?
C11 C10 H10 106.9 . . ?
C1AA C10 H10 106.9 . . ?
C2B C10 H10 106.9 . . ?
C11 C10 H10A 109.8 . . ?
C1AA C10 H10A 109.8 . . ?
C2A C10 H10A 109.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C1AA H1AA 109.5 . . ?
C10 C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
C10 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C14 C13 N2 118.7(5) . . ?
C14 C13 C18 122.6(5) . . ?
N2 C13 C18 118.3(4) . . ?
C13 C14 C7AA 117.0(5) . . ?
C13 C14 C22 119.9(5) . . ?
C7AA C14 C22 122.9(5) . . ?
C16 C7AA C14 120.9(6) . . ?
C16 C7AA H7AA 119.5 . . ?
C14 C7AA H7AA 119.5 . . ?
C7AA C16 C17 122.4(5) . . ?
C7AA C16 Br0A 120.0(4) . . ?
C17 C16 Br0A 117.6(4) . . ?
C7AA C16 Br1 132.7(5) . . ?
C17 C16 Br1 99.4(5) . . ?
C16 C17 C18 119.2(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C13 C18 C17 117.8(5) . . ?
C13 C18 C2AA 119.7(5) . . ?
C17 C18 C2AA 122.4(5) . . ?
C3AA C2AA C18 109.1(6) . . ?
C3AA C2AA C21 111.0(6) . . ?
C18 C2AA C21 111.9(5) . . ?
C3AA C2AA H2AA 108.3 . . ?
C18 C2AA H2AA 108.3 . . ?
C21 C2AA H2AA 108.3 . . ?
C2AA C3AA H3AA 109.5 . . ?
C2AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
C2AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C2AA C21 H21A 109.5 . . ?
C2AA C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2AA C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 113.2(6) . . ?
C23 C22 C14 108.1(5) . . ?
C24 C22 C14 112.0(5) . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C14 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N3 115.6(4) . . ?
C26 C25 H25A 108.4 . . ?
N3 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
N3 C25 H25B 108.4 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C27 110.8(5) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 112.0(6) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 116.2(4) . . ?
C30 C29 H29A 108.2 . . ?
N3 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
N3 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C4AA C30 C29 111.6(5) . . ?
C4AA C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C4AA C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
N3 C33 C34 115.4(4) . . ?
N3 C33 H33A 108.4 . . ?
C34 C33 H33A 108.4 . . ?
N3 C33 H33B 108.4 . . ?
C34 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 C35 110.9(5) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 111.9(6) . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N4 116.2(5) . . ?
C42 C41 H41A 108.2 . . ?
N4 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
N4 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C43 C42 C41 110.6(5) . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C42 114.7(6) . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C32 C4AA C30 115.0(6) . . ?
C32 C4AA H4AA 108.5 . . ?
C30 C4AA H4AA 108.5 . . ?
C32 C4AA H4AB 108.5 . . ?
C30 C4AA H4AB 108.5 . . ?
H4AA C4AA H4AB 107.5 . . ?
C4AA C32 H32A 109.5 . . ?
C4AA C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C4AA C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 116.2(4) . . ?
C38 C37 H37A 108.2 . . ?
N3 C37 H37A 108.2 . . ?
C38 C37 H37B 108.2 . . ?
N3 C37 H37B 108.2 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 C39 109.2(4) . . ?
C37 C38 H38A 109.9 . . ?
C39 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 C40 111.8(5) . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 C46 115.6(5) . . ?
N4 C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
N4 C45 H45B 108.4 . . ?
C46 C45 H45B 108.4 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 C47 113.0(6) . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C47 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 111.9(7) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 C50 115.5(5) . . ?
N4 C49 H49A 108.4 . . ?
C50 C49 H49A 108.4 . . ?
N4 C49 H49B 108.4 . . ?
C50 C49 H49B 108.4 . . ?
H49A C49 H49B 107.5 . . ?
C51B C50 C49 99(2) . . ?
C51A C50 C49 111.8(6) . . ?
C51B C50 H50C 111.9 . . ?
C49 C50 H50C 111.9 . . ?
C51B C50 H50D 111.9 . . ?
C49 C50 H50D 111.9 . . ?
H50C C50 H50D 109.6 . . ?
C51A C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
C51A C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
C0BA C51B C50 127(3) . . ?
C0BA C51B H51A 105.5 . . ?
C50 C51B H51A 105.5 . . ?
C0BA C51B H51B 105.5 . . ?
C50 C51B H51B 105.5 . . ?
H51A C51B H51B 106.1 . . ?
C51A C52 H52A 109.5 . . ?
C51A C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51A C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 C54 114.7(5) . . ?
N4 C53 H53A 108.6 . . ?
C54 C53 H53A 108.6 . . ?
N4 C53 H53B 108.6 . . ?
C54 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 C55 110.8(6) . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C54 112.7(8) . . ?
C56 C55 H55A 109.1 . . ?
C54 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C54 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58A C59 C60 118.7(6) . . ?
C58A C59 H59 120.7 . . ?
C60 C59 H59 120.7 . . ?
C61 C60 C59 122.8(6) . . ?
C61 C60 Br3 119.4(5) . . ?
C59 C60 Br3 117.7(5) . . ?
C60 C61 C62B 120.9(7) . . ?
C60 C61 H61 119.6 . . ?
C62B C61 H61 119.6 . . ?
C62A C63 C65 113.7(7) . . ?
C62B C63 C65 112.8(6) . . ?
C62A C63 C64 109.9(11) . . ?
C62B C63 C64 107.6(6) . . ?
C65 C63 C64 111.7(7) . . ?
C62A C63 H63A 107.1 . . ?
C65 C63 H63A 107.1 . . ?
C64 C63 H63A 107.1 . . ?
C62B C63 H63 108.2 . . ?
C65 C63 H63 108.2 . . ?
C64 C63 H63 108.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C58A C66 C67 108.2(6) . . ?
C58A C66 C68 113.7(5) . . ?
C67 C66 C68 110.0(6) . . ?
C67 C66 C58B 119.8(9) . . ?
C68 C66 C58B 109.5(5) . . ?
C67 C66 H66A 105.5 . . ?
C68 C66 H66A 105.5 . . ?
C58B C66 H66A 105.5 . . ?
C58A C66 H66 108.3 . . ?
C67 C66 H66 108.3 . . ?
C68 C66 H66 108.3 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C73B C72B C71B 120.0 . . ?
C73B C72B Br2A 117.6(4) . . ?
C71B C72B Br2A 122.2(4) . . ?
C74A C73B C72B 120.0 . . ?
C74A C73B H73B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C73B C74A C69B 120.0 . . ?
C73B C74A C75A 121.3(7) . . ?
C69B C74A C75A 117.9(7) . . ?
C70B C69B C74A 120.0 . . ?
C70B C69B N6 119.4(6) . . ?
C74A C69B N6 120.5(6) . . ?
C69B C70B C71B 120.0 . . ?
C69B C70B C78B 121.3(8) . . ?
C71B C70B C78B 118.7(8) . . ?
C70B C71B C72B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C76B C75B C0AA 113.5(17) . . ?
C76B C75B C74B 109.1(11) . . ?
C0AA C75B C74B 109.0(16) . . ?
C76B C75B H75B 108.4 . . ?
C0AA C75B H75B 108.4 . . ?
C74B C75B H75B 108.4 . . ?
C75B C76B H76A 109.5 . . ?
C75B C76B H76B 109.5 . . ?
H76A C76B H76B 109.5 . . ?
C75B C76B H76C 109.5 . . ?
H76A C76B H76C 109.5 . . ?
H76B C76B H76C 109.5 . . ?
C75A C77 H77A 109.5 . . ?
C75A C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75A C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C80B C78B C79B 112.3(14) . . ?
C80B C78B C70B 107.8(12) . . ?
C79B C78B C70B 111.6(13) . . ?
C80B C78B H78B 108.4 . . ?
C79B C78B H78B 108.4 . . ?
C70B C78B H78B 108.4 . . ?
C78B C79B H79A 109.5 . . ?
C78B C79B H79B 109.5 . . ?
H79A C79B H79B 109.5 . . ?
C78B C79B H79C 109.5 . . ?
H79A C79B H79C 109.5 . . ?
H79B C79B H79C 109.5 . . ?
C78B C80B H80A 109.5 . . ?
C78B C80B H80B 109.5 . . ?
H80A C80B H80B 109.5 . . ?
C78B C80B H80C 109.5 . . ?
H80A C80B H80C 109.5 . . ?
H80B C80B H80C 109.5 . . ?
C82 C81 N7 116.1(4) . . ?
C82 C81 H81A 108.3 . . ?
N7 C81 H81A 108.3 . . ?
C82 C81 H81B 108.3 . . ?
N7 C81 H81B 108.3 . . ?
H81A C81 H81B 107.4 . . ?
C83 C82 C81 111.3(5) . . ?
C83 C82 H82A 109.4 . . ?
C81 C82 H82A 109.4 . . ?
C83 C82 H82B 109.4 . . ?
C81 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
C84 C83 C82 114.0(5) . . ?
C84 C83 H83A 108.8 . . ?
C82 C83 H83A 108.8 . . ?
C84 C83 H83B 108.8 . . ?
C82 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 N7 115.3(4) . . ?
C86 C85 H85A 108.4 . . ?
N7 C85 H85A 108.4 . . ?
C86 C85 H85B 108.4 . . ?
N7 C85 H85B 108.4 . . ?
H85A C85 H85B 107.5 . . ?
C87 C86 C85 109.5(4) . . ?
C87 C86 H86A 109.8 . . ?
C85 C86 H86A 109.8 . . ?
C87 C86 H86B 109.8 . . ?
C85 C86 H86B 109.8 . . ?
H86A C86 H86B 108.2 . . ?
C86 C87 C88 112.1(5) . . ?
C86 C87 H87A 109.2 . . ?
C88 C87 H87A 109.2 . . ?
C86 C87 H87B 109.2 . . ?
C88 C87 H87B 109.2 . . ?
H87A C87 H87B 107.9 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 N7 115.7(4) . . ?
C90 C89 H89A 108.4 . . ?
N7 C89 H89A 108.4 . . ?
C90 C89 H89B 108.4 . . ?
N7 C89 H89B 108.4 . . ?
H89A C89 H89B 107.4 . . ?
C91 C90 C89 111.3(5) . . ?
C91 C90 H90A 109.4 . . ?
C89 C90 H90A 109.4 . . ?
C91 C90 H90B 109.4 . . ?
C89 C90 H90B 109.4 . . ?
H90A C90 H90B 108.0 . . ?
C90 C91 C92 112.7(5) . . ?
C90 C91 H91A 109.1 . . ?
C92 C91 H91A 109.1 . . ?
C90 C91 H91B 109.1 . . ?
C92 C91 H91B 109.1 . . ?
H91A C91 H91B 107.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 N7 116.9(4) . . ?
C94 C93 H93A 108.1 . . ?
N7 C93 H93A 108.1 . . ?
C94 C93 H93B 108.1 . . ?
N7 C93 H93B 108.1 . . ?
H93A C93 H93B 107.3 . . ?
C93 C94 C95 109.1(5) . . ?
C93 C94 H94A 109.9 . . ?
C95 C94 H94A 109.9 . . ?
C93 C94 H94B 109.9 . . ?
C95 C94 H94B 109.9 . . ?
H94A C94 H94B 108.3 . . ?
C94 C95 C96 110.6(6) . . ?
C94 C95 H95A 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C96 C95 H95B 109.5 . . ?
H95A C95 H95B 108.1 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98B C97 N8 116.2(7) . . ?
N8 C97 C98A 112.2(8) . . ?
C98B C97 H97A 108.2 . . ?
N8 C97 H97A 108.2 . . ?
C98B C97 H97B 108.2 . . ?
N8 C97 H97B 108.2 . . ?
H97A C97 H97B 107.4 . . ?
N8 C97 H97C 109.2 . . ?
C98A C97 H97C 109.2 . . ?
N8 C97 H97D 109.2 . . ?
C98A C97 H97D 109.2 . . ?
H97C C97 H97D 107.9 . . ?
C97 C98B C99A 111.0(9) . . ?
C97 C98B H98A 109.4 . . ?
C99A C98B H98A 109.4 . . ?
C97 C98B H98B 109.4 . . ?
C99A C98B H98B 109.4 . . ?
H98A C98B H98B 108.0 . . ?
C1G C99B H99A 109.5 . . ?
C1G C99B H99B 109.5 . . ?
H99A C99B H99B 109.5 . . ?
C1G C99B H99C 109.5 . . ?
H99A C99B H99C 109.5 . . ?
H99B C99B H99C 109.5 . . ?
C99A C1A H1AD 109.5 . . ?
C99A C1A H1AE 109.5 . . ?
H1AD C1A H1AE 109.5 . . ?
C99A C1A H1AF 109.5 . . ?
H1AD C1A H1AF 109.5 . . ?
H1AE C1A H1AF 109.5 . . ?
C102 C101 N8 116.4(5) . . ?
C102 C101 H10B 108.2 . . ?
N8 C101 H10B 108.2 . . ?
C102 C101 H10C 108.2 . . ?
N8 C101 H10C 108.2 . . ?
H10B C101 H10C 107.3 . . ?
C1E C102 C101 107.4(10) . . ?
C101 C102 C8AA 110.2(9) . . ?
C1E C102 H10D 110.2 . . ?
C101 C102 H10D 110.2 . . ?
C1E C102 H10E 110.2 . . ?
C101 C102 H10E 110.2 . . ?
H10D C102 H10E 108.5 . . ?
C101 C102 H10F 109.6 . . ?
C8AA C102 H10F 109.6 . . ?
C101 C102 H10G 109.6 . . ?
C8AA C102 H10G 109.6 . . ?
H10F C102 H10G 108.1 . . ?
C8AA C1C H1CA 109.5 . . ?
C8AA C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
C8AA C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C6AA C105 N8 113.6(8) . . ?
N8 C105 C1L 114.6(10) . . ?
C6AA C105 H10J 108.9 . . ?
N8 C105 H10J 108.9 . . ?
C6AA C105 H10K 108.9 . . ?
N8 C105 H10K 108.9 . . ?
H10J C105 H10K 107.7 . . ?
N8 C105 H10H 108.6 . . ?
C1L C105 H10H 108.6 . . ?
N8 C105 H10I 108.6 . . ?
C1L C105 H10I 108.6 . . ?
H10H C105 H10I 107.6 . . ?
C19 C6AA C105 112.7(11) . . ?
C19 C6AA H6AA 109.1 . . ?
C105 C6AA H6AA 109.1 . . ?
C19 C6AA H6AB 109.1 . . ?
C105 C6AA H6AB 109.1 . . ?
H6AA C6AA H6AB 107.8 . . ?
C1K C19 C6AA 111.3(14) . . ?
C1K C19 H19A 109.4 . . ?
C6AA C19 H19A 109.4 . . ?
C1K C19 H19B 109.4 . . ?
C6AA C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C1J C1D H1DA 109.5 . . ?
C1J C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
C1J C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C110 C109 N8 114.9(6) . . ?
C110 C109 H10L 108.6 . . ?
N8 C109 H10L 108.6 . . ?
C110 C109 H10M 108.6 . . ?
N8 C109 H10M 108.6 . . ?
H10L C109 H10M 107.5 . . ?
C111 C110 C109 111.7(6) . . ?
C111 C110 H11D 109.3 . . ?
C109 C110 H11D 109.3 . . ?
C111 C110 H11E 109.3 . . ?
C109 C110 H11E 109.3 . . ?
H11D C110 H11E 108.0 . . ?
C110 C111 C112 112.4(7) . . ?
C110 C111 H11F 109.1 . . ?
C112 C111 H11F 109.1 . . ?
C110 C111 H11G 109.1 . . ?
C112 C111 H11G 109.1 . . ?
H11F C111 H11G 107.9 . . ?
C111 C112 H11H 109.5 . . ?
C111 C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C111 C112 H11J 109.5 . . ?
H11H C112 H11J 109.5 . . ?
H11I C112 H11J 109.5 . . ?
C1 N1 Mo1 171.8(4) . . ?
C13 N2 Mo2 175.0(4) . . ?
C33 N3 C29 109.5(4) . . ?
C33 N3 C37 109.3(4) . . ?
C29 N3 C37 110.7(4) . . ?
C33 N3 C25 110.8(4) . . ?
C29 N3 C25 109.3(4) . . ?
C37 N3 C25 107.4(4) . . ?
C45 N4 C49 112.1(5) . . ?
C45 N4 C53 107.3(4) . . ?
C49 N4 C53 110.7(5) . . ?
C45 N4 C41 110.1(5) . . ?
C49 N4 C41 106.3(4) . . ?
C53 N4 C41 110.4(5) . . ?
C57 N5 Mo7 173.5(4) . . ?
C69A N6 Mo8 171.9(5) . . ?
C69B N6 Mo8 177.6(6) . . ?
C89 N7 C85 108.6(4) . . ?
C89 N7 C81 108.7(4) . . ?
C85 N7 C81 111.9(4) . . ?
C89 N7 C93 111.1(4) . . ?
C85 N7 C93 108.1(4) . . ?
C81 N7 C93 108.4(4) . . ?
C109 N8 C101 111.9(6) . . ?
C109 N8 C105 110.7(6) . . ?
C101 N8 C105 107.6(5) . . ?
C109 N8 C97 106.8(5) . . ?
C101 N8 C97 109.8(5) . . ?
C105 N8 C97 110.0(6) . . ?
Mo1 O1 Mo2 92.04(11) . . ?
Mo1 O1 Mo3 91.17(13) . . ?
Mo2 O1 Mo3 91.10(12) . . ?
Mo1 O1 Mo5 91.03(12) . . ?
Mo2 O1 Mo5 90.46(12) . . ?
Mo3 O1 Mo5 177.25(15) . . ?
Mo1 O1 Mo6 89.93(10) . . ?
Mo2 O1 Mo6 178.01(15) . . ?
Mo3 O1 Mo6 89.10(12) . . ?
Mo5 O1 Mo6 89.25(11) . . ?
Mo1 O1 Mo4 178.07(14) . . ?
Mo2 O1 Mo4 89.88(10) . . ?
Mo3 O1 Mo4 88.92(12) . . ?
Mo5 O1 Mo4 88.83(12) . . ?
Mo6 O1 Mo4 88.14(10) . . ?
Mo5 O2 Mo1 115.57(17) . . ?
Mo1 O3 Mo6 115.24(16) . . ?
Mo3 O4 Mo1 114.81(17) . . ?
Mo2 O5 Mo1 112.68(16) . . ?
Mo4 O6 Mo3 117.69(17) . . ?
Mo4 O7 Mo2 115.58(15) . . ?
Mo3 O8 Mo2 115.11(17) . . ?
Mo5 O9 Mo6 118.29(17) . . ?
Mo6 O12 Mo4 118.26(17) . . ?
Mo5 O14 Mo4 117.88(17) . . ?
Mo6 O15 Mo3 118.27(18) . . ?
Mo2 O16 Mo5 114.63(17) . . ?
Mo7 O18 Mo8 92.03(12) . . ?
Mo7 O18 Mo11 90.55(13) . . ?
Mo8 O18 Mo11 90.92(12) . . ?
Mo7 O18 Mo9 91.54(13) . . ?
Mo8 O18 Mo9 91.03(12) . . ?
Mo11 O18 Mo9 177.09(16) . . ?
Mo7 O18 Mo12 90.05(11) . . ?
Mo8 O18 Mo12 177.92(15) . . ?
Mo11 O18 Mo12 88.95(12) . . ?
Mo9 O18 Mo12 89.03(12) . . ?
Mo7 O18 Mo10 177.93(15) . . ?
Mo8 O18 Mo10 89.93(10) . . ?
Mo11 O18 Mo10 88.75(12) . . ?
Mo9 O18 Mo10 89.10(12) . . ?
Mo12 O18 Mo10 87.99(11) . . ?
Mo9 O19 Mo7 115.07(18) . . ?
Mo7 O20 Mo11 114.79(18) . . ?
Mo12 O21 Mo7 115.40(16) . . ?
Mo8 O22 Mo7 112.41(16) . . ?
Mo10 O23 Mo8 115.88(16) . . ?
Mo10 O24 Mo9 118.36(18) . . ?
Mo12 O25 Mo9 118.35(18) . . ?
Mo11 O26 Mo10 117.93(18) . . ?
Mo12 O27 Mo10 118.17(17) . . ?
Mo8 O28 Mo11 115.17(18) . . ?
Mo11 O30 Mo12 117.69(18) . . ?
Mo9 O33 Mo8 115.50(18) . . ?
N1 Mo1 O3 103.63(16) . . ?
N1 Mo1 O2 102.04(19) . . ?
O3 Mo1 O2 87.94(16) . . ?
N1 Mo1 O5 100.09(16) . . ?
O3 Mo1 O5 156.28(14) . . ?
O2 Mo1 O5 86.83(15) . . ?
N1 Mo1 O4 102.05(18) . . ?
O3 Mo1 O4 88.42(16) . . ?
O2 Mo1 O4 155.83(13) . . ?
O5 Mo1 O4 86.96(15) . . ?
N1 Mo1 O1 177.10(15) . . ?
O3 Mo1 O1 79.27(12) . . ?
O2 Mo1 O1 77.85(14) . . ?
O5 Mo1 O1 77.01(12) . . ?
O4 Mo1 O1 77.99(14) . . ?
N1 Mo1 Mo2 133.09(13) . . ?
O3 Mo1 Mo2 123.22(10) . . ?
O2 Mo1 Mo2 79.17(11) . . ?
O5 Mo1 Mo2 33.08(10) . . ?
O4 Mo1 Mo2 82.91(11) . . ?
O1 Mo1 Mo2 44.01(8) . . ?
N2 Mo2 O5 103.45(16) . . ?
N2 Mo2 O16 103.13(18) . . ?
O5 Mo2 O16 91.82(16) . . ?
N2 Mo2 O7 100.14(16) . . ?
O5 Mo2 O7 155.69(13) . . ?
O16 Mo2 O7 88.46(15) . . ?
N2 Mo2 O8 100.56(18) . . ?
O5 Mo2 O8 86.60(16) . . ?
O16 Mo2 O8 155.96(13) . . ?
O7 Mo2 O8 83.39(15) . . ?
N2 Mo2 O1 176.77(17) . . ?
O5 Mo2 O1 78.11(13) . . ?
O16 Mo2 O1 79.55(13) . . ?
O7 Mo2 O1 78.04(12) . . ?
O8 Mo2 O1 76.64(13) . . ?
N2 Mo2 Mo1 137.69(13) . . ?
O5 Mo2 Mo1 34.24(10) . . ?
O16 Mo2 Mo1 83.50(11) . . ?
O7 Mo2 Mo1 121.96(9) . . ?
O8 Mo2 Mo1 81.76(11) . . ?
O1 Mo2 Mo1 43.95(8) . . ?
O17 Mo3 O8 106.73(18) . . ?
O17 Mo3 O4 103.98(18) . . ?
O8 Mo3 O4 90.69(15) . . ?
O17 Mo3 O6 102.68(18) . . ?
O8 Mo3 O6 89.24(15) . . ?
O4 Mo3 O6 152.15(14) . . ?
O17 Mo3 O15 100.84(18) . . ?
O8 Mo3 O15 152.40(15) . . ?
O4 Mo3 O15 83.86(14) . . ?
O6 Mo3 O15 83.41(14) . . ?
O17 Mo3 O1 176.13(15) . . ?
O8 Mo3 O1 77.13(14) . . ?
O4 Mo3 O1 76.01(14) . . ?
O6 Mo3 O1 76.84(14) . . ?
O15 Mo3 O1 75.29(13) . . ?
O13 Mo4 O7 104.14(15) . . ?
O13 Mo4 O14 104.58(17) . . ?
O7 Mo4 O14 88.13(16) . . ?
O13 Mo4 O6 102.75(17) . . ?
O7 Mo4 O6 88.66(15) . . ?
O14 Mo4 O6 152.43(14) . . ?
O13 Mo4 O12 103.33(15) . . ?
O7 Mo4 O12 152.53(14) . . ?
O14 Mo4 O12 85.24(15) . . ?
O6 Mo4 O12 85.09(16) . . ?
O13 Mo4 O1 178.94(15) . . ?
O7 Mo4 O1 76.38(12) . . ?
O14 Mo4 O1 76.33(14) . . ?
O6 Mo4 O1 76.30(13) . . ?
O12 Mo4 O1 76.15(12) . . ?
O10 Mo5 O9 105.45(18) . . ?
O10 Mo5 O2 104.32(18) . . ?
O9 Mo5 O2 88.63(15) . . ?
O10 Mo5 O14 103.31(18) . . ?
O9 Mo5 O14 88.37(15) . . ?
O2 Mo5 O14 152.00(14) . . ?
O10 Mo5 O16 101.81(17) . . ?
O9 Mo5 O16 152.74(15) . . ?
O2 Mo5 O16 85.17(14) . . ?
O14 Mo5 O16 84.86(14) . . ?
O10 Mo5 O1 177.14(15) . . ?
O9 Mo5 O1 77.40(14) . . ?
O2 Mo5 O1 75.26(14) . . ?
O14 Mo5 O1 76.92(14) . . ?
O16 Mo5 O1 75.35(13) . . ?
O11 Mo6 O15 104.56(18) . . ?
O11 Mo6 O12 102.58(16) . . ?
O15 Mo6 O12 90.11(16) . . ?
O11 Mo6 O3 104.52(16) . . ?
O15 Mo6 O3 88.83(16) . . ?
O12 Mo6 O3 152.25(14) . . ?
O11 Mo6 O9 103.18(18) . . ?
O15 Mo6 O9 152.24(14) . . ?
O12 Mo6 O9 84.90(16) . . ?
O3 Mo6 O9 83.25(16) . . ?
O11 Mo6 O1 178.17(16) . . ?
O15 Mo6 O1 77.27(14) . . ?
O12 Mo6 O1 77.32(12) . . ?
O3 Mo6 O1 75.41(12) . . ?
O9 Mo6 O1 75.00(13) . . ?
N5 Mo7 O20 103.34(19) . . ?
N5 Mo7 O21 102.23(17) . . ?
O20 Mo7 O21 89.40(16) . . ?
N5 Mo7 O22 101.39(17) . . ?
O20 Mo7 O22 90.23(16) . . ?
O21 Mo7 O22 155.81(14) . . ?
N5 Mo7 O19 100.29(19) . . ?
O20 Mo7 O19 156.37(14) . . ?
O21 Mo7 O19 85.33(16) . . ?
O22 Mo7 O19 85.37(16) . . ?
N5 Mo7 O18 177.16(17) . . ?
O20 Mo7 O18 79.24(14) . . ?
O21 Mo7 O18 78.88(13) . . ?
O22 Mo7 O18 77.29(13) . . ?
O19 Mo7 O18 77.14(14) . . ?
N5 Mo7 Mo8 134.82(14) . . ?
O20 Mo7 Mo8 80.80(11) . . ?
O21 Mo7 Mo8 122.90(10) . . ?
O22 Mo7 Mo8 33.52(10) . . ?
O19 Mo7 Mo8 82.80(11) . . ?
O18 Mo7 Mo8 44.03(8) . . ?
N6 Mo8 O28 103.25(19) . . ?
N6 Mo8 O22 103.24(17) . . ?
O28 Mo8 O22 91.20(16) . . ?
N6 Mo8 O23 100.68(17) . . ?
O28 Mo8 O23 88.88(16) . . ?
O22 Mo8 O23 155.39(14) . . ?
N6 Mo8 O33 100.99(19) . . ?
O28 Mo8 O33 155.61(14) . . ?
O22 Mo8 O33 85.90(16) . . ?
O23 Mo8 O33 83.96(16) . . ?
N6 Mo8 O18 177.39(18) . . ?
O28 Mo8 O18 79.09(14) . . ?
O22 Mo8 O18 77.76(13) . . ?
O23 Mo8 O18 78.10(13) . . ?
O33 Mo8 O18 76.62(14) . . ?
N6 Mo8 Mo7 137.22(14) . . ?
O28 Mo8 Mo7 81.29(11) . . ?
O22 Mo8 Mo7 34.08(10) . . ?
O23 Mo8 Mo7 122.04(10) . . ?
O33 Mo8 Mo7 82.85(11) . . ?
O18 Mo8 Mo7 43.95(8) . . ?
O32 Mo9 O33 106.23(19) . . ?
O32 Mo9 O19 105.05(19) . . ?
O33 Mo9 O19 92.74(16) . . ?
O32 Mo9 O24 102.79(19) . . ?
O33 Mo9 O24 87.07(16) . . ?
O19 Mo9 O24 151.02(15) . . ?
O32 Mo9 O25 101.54(19) . . ?
O33 Mo9 O25 151.69(15) . . ?
O19 Mo9 O25 85.23(15) . . ?
O24 Mo9 O25 81.50(15) . . ?
O32 Mo9 O18 176.62(17) . . ?
O33 Mo9 O18 76.75(14) . . ?
O19 Mo9 O18 76.18(14) . . ?
O24 Mo9 O18 75.58(14) . . ?
O25 Mo9 O18 75.34(14) . . ?
O34 Mo10 O23 104.31(16) . . ?
O34 Mo10 O24 103.88(18) . . ?
O23 Mo10 O24 89.85(16) . . ?
O34 Mo10 O27 103.10(16) . . ?
O23 Mo10 O27 152.30(14) . . ?
O24 Mo10 O27 87.38(16) . . ?
O34 Mo10 O26 103.76(18) . . ?
O23 Mo10 O26 85.78(16) . . ?
O24 Mo10 O26 152.25(14) . . ?
O27 Mo10 O26 83.99(15) . . ?
O34 Mo10 O18 179.20(16) . . ?
O23 Mo10 O18 76.09(13) . . ?
O24 Mo10 O18 76.79(14) . . ?
O27 Mo10 O18 76.45(13) . . ?
O26 Mo10 O18 75.55(14) . . ?
O29 Mo11 O30 105.31(18) . . ?
O29 Mo11 O26 103.61(19) . . ?
O30 Mo11 O26 90.63(16) . . ?
O29 Mo11 O20 103.29(19) . . ?
O30 Mo11 O20 87.16(15) . . ?
O26 Mo11 O20 152.62(15) . . ?
O29 Mo11 O28 101.96(18) . . ?
O30 Mo11 O28 152.54(15) . . ?
O26 Mo11 O28 86.09(15) . . ?
O20 Mo11 O28 83.47(14) . . ?
O29 Mo11 O18 176.46(17) . . ?
O30 Mo11 O18 77.91(14) . . ?
O26 Mo11 O18 77.64(14) . . ?
O20 Mo11 O18 75.21(14) . . ?
O28 Mo11 O18 74.75(14) . . ?
O31 Mo12 O25 104.11(18) . . ?
O31 Mo12 O27 102.80(17) . . ?
O25 Mo12 O27 89.74(16) . . ?
O31 Mo12 O21 104.43(16) . . ?
O25 Mo12 O21 89.42(17) . . ?
O27 Mo12 O21 152.10(14) . . ?
O31 Mo12 O30 103.36(18) . . ?
O25 Mo12 O30 152.53(15) . . ?
O27 Mo12 O30 84.18(16) . . ?
O21 Mo12 O30 83.81(16) . . ?
O31 Mo12 O18 178.62(16) . . ?
O25 Mo12 O18 77.26(14) . . ?
O27 Mo12 O18 76.97(13) . . ?
O21 Mo12 O18 75.66(13) . . ?
O30 Mo12 O18 75.27(13) . . ?
C9AA C1E C102 104.9(16) . . ?
C9AA C1E H1EA 110.8 . . ?
C102 C1E H1EA 110.8 . . ?
C9AA C1E H1EB 110.8 . . ?
C102 C1E H1EB 110.8 . . ?
H1EA C1E H1EB 108.8 . . ?
C1G C98A C97 117.7(14) . . ?
C1G C98A H98C 107.9 . . ?
C97 C98A H98C 107.9 . . ?
C1G C98A H98D 107.9 . . ?
C97 C98A H98D 107.9 . . ?
H98C C98A H98D 107.2 . . ?
C1A C99A C98B 113.0(10) . . ?
C1A C99A H99D 109.0 . . ?
C98B C99A H99D 109.0 . . ?
C1A C99A H99E 109.0 . . ?
C98B C99A H99E 109.0 . . ?
H99D C99A H99E 107.8 . . ?
C99B C1G C98A 99.6(15) . . ?
C99B C1G H1GA 111.9 . . ?
C98A C1G H1GA 111.9 . . ?
C99B C1G H1GB 111.9 . . ?
C98A C1G H1GB 111.9 . . ?
H1GA C1G H1GB 109.6 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A Br2 119.2(4) . . ?
C71A C72A Br2 120.7(4) . . ?
C74B C73A C72A 120.0 . . ?
C74B C73A H73A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C69A C74B C73A 120.0 . . ?
C69A C74B C75B 119.6(7) . . ?
C73A C74B C75B 120.3(7) . . ?
N6 C69A C74B 120.8(6) . . ?
N6 C69A C70A 118.6(6) . . ?
C74B C69A C70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A C78A 121.6(8) . . ?
C69A C70A C78A 118.2(8) . . ?
C70A C71A C72A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C74A C75A C77 110.7(10) . . ?
C74A C75A C76A 107.9(10) . . ?
C77 C75A C76A 115.9(11) . . ?
C74A C75A H75A 107.3 . . ?
C77 C75A H75A 107.3 . . ?
C76A C75A H75A 107.3 . . ?
C75A C76A H76D 109.5 . . ?
C75A C76A H76E 109.5 . . ?
H76D C76A H76E 109.5 . . ?
C75A C76A H76F 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C75B C0AA H0AA 109.5 . . ?
C75B C0AA H0AB 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
C75B C0AA H0AC 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1H C1I C5AA 120.0 . . ?
C1H C1I Br4A 105.9(6) . . ?
C5AA C1I Br4A 134.0(6) . . ?
C2A C1H C1I 120.0 . . ?
C2A C1H H1H 120.0 . . ?
C1I C1H H1H 120.0 . . ?
C1H C2A C1 120.0 . . ?
C1H C2A C10 121.6(5) . . ?
C1 C2A C10 118.0(6) . . ?
N1 C1 C2A 119.7(4) . . ?
N1 C1 C6B 119.0(4) . . ?
C2A C1 C6B 120.0 . . ?
N1 C1 C2B 119.8(4) . . ?
C6B C1 C2B 121.0(5) . . ?
C5 C6B C1 119.4(5) . . ?
C1 C6B C5AA 120.0 . . ?
C5 C6B C7 120.2(5) . . ?
C1 C6B C7 120.4(4) . . ?
C5AA C6B C7 116.5(5) . . ?
C6B C5AA C1I 120.0 . . ?
C6B C5AA H5AA 120.0 . . ?
C1I C5AA H5AA 120.0 . . ?
C1L C1J C1D 113(2) . . ?
C1L C1J H1JA 108.9 . . ?
C1D C1J H1JA 108.9 . . ?
C1L C1J H1JB 109.0 . . ?
C1D C1J H1JB 109.0 . . ?
H1JA C1J H1JB 107.8 . . ?
C19 C1K H1KA 109.5 . . ?
C19 C1K H1KB 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
C19 C1K H1KC 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?
C1J C1L C105 108.8(17) . . ?
C1J C1L H1LA 109.9 . . ?
C105 C1L H1LA 109.9 . . ?
C1J C1L H1LB 109.9 . . ?
C105 C1L H1LB 109.9 . . ?
H1LA C1L H1LB 108.3 . . ?
C15 C12 CNT4 120.0 . . ?
C15 C12 Br3A 124.8(10) . . ?
CNT4 C12 Br3A 115.2(10) . . ?
C12 C15 C58B 120.0 . . ?
C12 C15 H15 120.0 . . ?
C58B C15 H15 120.0 . . ?
C15 C58B C57 120.0 . . ?
C15 C58B C66 125.4(7) . . ?
C57 C58B C66 114.4(7) . . ?
C62A C57 C58B 120.0 . . ?
C62A C57 N5 116.3(6) . . ?
C58B C57 N5 121.3(6) . . ?
N5 C57 C62B 120.3(5) . . ?
N5 C57 C58A 117.1(5) . . ?
C62B C57 C58A 122.6(5) . . ?
C57 C62A CNT4 120.0 . . ?
C57 C62A C63 125.5(8) . . ?
CNT4 C62A C63 113.7(7) . . ?
C62A CNT4 C12 120.0 . . ?
C62A CNT4 HNT4 120.0 . . ?
C12 CNT4 HNT4 120.0 . . ?
C57 C62B C61 117.1(6) . . ?
C57 C62B C63 119.6(5) . . ?
C61 C62B C63 123.3(6) . . ?
C80A C78A C79A 108.8(14) . . ?
C80A C78A C70A 103.8(11) . . ?
C79A C78A C70A 117.3(13) . . ?
C80A C78A H78A 108.9 . . ?
C79A C78A H78A 108.9 . . ?
C70A C78A H78A 108.9 . . ?
C78A C80A H80D 109.5 . . ?
C78A C80A H80E 109.5 . . ?
H80D C80A H80E 109.5 . . ?
C78A C80A H80F 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C78A C79A H79D 109.5 . . ?
C78A C79A H79E 109.5 . . ?
H79D C79A H79E 109.5 . . ?
C78A C79A H79F 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C1C C8AA C102 109.1(14) . . ?
C1C C8AA H8AA 109.9 . . ?
C102 C8AA H8AA 109.9 . . ?
C1C C8AA H8AB 109.9 . . ?
C102 C8AA H8AB 109.9 . . ?
H8AA C8AA H8AB 108.3 . . ?
C1E C9AA H9AA 109.5 . . ?
C1E C9AA H9AB 109.5 . . ?
H9AA C9AA H9AB 109.5 . . ?
C1E C9AA H9AC 109.5 . . ?
H9AA C9AA H9AC 109.5 . . ?
H9AB C9AA H9AC 109.5 . . ?
C59 C58A C57 117.9(6) . . ?
C59 C58A C66 120.3(6) . . ?
C57 C58A C66 121.7(6) . . ?
C51B C0BA H0BA 109.5 . . ?
C51B C0BA H0BB 109.5 . . ?
H0BA C0BA H0BB 109.5 . . ?
C51B C0BA H0BC 109.5 . . ?
H0BA C0BA H0BC 109.5 . . ?
H0BB C0BA H0BC 109.5 . . ?
C50 C51A C52 113.3(8) . . ?
C50 C51A H51C 108.9 . . ?
C52 C51A H51C 108.9 . . ?
C50 C51A H51D 108.9 . . ?
C52 C51A H51D 108.9 . . ?
H51C C51A H51D 107.7 . . ?

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
C1 C2B C3 C4 0.4(11) . . . . ?
C10 C2B C3 C4 175.3(7) . . . . ?
C2B C3 C4 C5 -1.6(12) . . . . ?
C2B C3 C4 Br4 179.0(6) . . . . ?
C3 C4 C5 C6B -0.8(12) . . . . ?
Br4 C4 C5 C6B 178.6(5) . . . . ?
C3 C2B C10 C11 -111.2(8) . . . . ?
C1 C2B C10 C11 63.7(8) . . . . ?
C3 C2B C10 C1AA 14.5(10) . . . . ?
C1 C2B C10 C1AA -170.6(6) . . . . ?
N2 C13 C14 C7AA -175.6(5) . . . . ?
C18 C13 C14 C7AA -3.0(9) . . . . ?
N2 C13 C14 C22 7.6(8) . . . . ?
C18 C13 C14 C22 -179.7(6) . . . . ?
C13 C14 C7AA C16 1.5(9) . . . . ?
C22 C14 C7AA C16 178.2(6) . . . . ?
C14 C7AA C16 C17 -0.7(10) . . . . ?
C14 C7AA C16 Br0A 176.7(5) . . . . ?
C14 C7AA C16 Br1 -148.5(6) . . . . ?
C7AA C16 C17 C18 1.2(10) . . . . ?
Br0A C16 C17 C18 -176.3(5) . . . . ?
Br1 C16 C17 C18 157.8(6) . . . . ?
C14 C13 C18 C17 3.5(9) . . . . ?
N2 C13 C18 C17 176.1(5) . . . . ?
C14 C13 C18 C2AA 179.5(6) . . . . ?
N2 C13 C18 C2AA -7.8(8) . . . . ?
C16 C17 C18 C13 -2.5(9) . . . . ?
C16 C17 C18 C2AA -178.4(6) . . . . ?
C13 C18 C2AA C3AA -70.7(7) . . . . ?
C17 C18 C2AA C3AA 105.1(7) . . . . ?
C13 C18 C2AA C21 166.0(6) . . . . ?
C17 C18 C2AA C21 -18.1(9) . . . . ?
C13 C14 C22 C23 -88.7(7) . . . . ?
C7AA C14 C22 C23 94.8(7) . . . . ?
C13 C14 C22 C24 146.0(6) . . . . ?
C7AA C14 C22 C24 -30.6(9) . . . . ?
N3 C25 C26 C27 -171.9(6) . . . . ?
C25 C26 C27 C28 178.0(6) . . . . ?
N3 C29 C30 C4AA -161.9(4) . . . . ?
N3 C33 C34 C35 -172.9(5) . . . . ?
C33 C34 C35 C36 176.7(6) . . . . ?
N4 C41 C42 C43 -171.3(6) . . . . ?
C41 C42 C43 C44 -175.6(7) . . . . ?
C29 C30 C4AA C32 80.7(7) . . . . ?
N3 C37 C38 C39 177.5(4) . . . . ?
C37 C38 C39 C40 180.0(5) . . . . ?
N4 C45 C46 C47 178.5(6) . . . . ?
C45 C46 C47 C48 -69.2(9) . . . . ?
N4 C49 C50 C51B 157(2) . . . . ?
N4 C49 C50 C51A -177.2(7) . . . . ?
C49 C50 C51B C0BA -54(6) . . . . ?
N4 C53 C54 C55 -158.9(7) . . . . ?
C53 C54 C55 C56 75.1(9) . . . . ?
C58A C59 C60 C61 0.9(11) . . . . ?
C58A C59 C60 Br3 178.6(5) . . . . ?
C59 C60 C61 C62B -2.5(12) . . . . ?
Br3 C60 C61 C62B 179.8(6) . . . . ?
C71B C72B C73B C74A 0.0 . . . . ?
Br2A C72B C73B C74A 175.0(6) . . . . ?
C72B C73B C74A C69B 0.0 . . . . ?
C72B C73B C74A C75A 170.1(10) . . . . ?
C73B C74A C69B C70B 0.0 . . . . ?
C75A C74A C69B C70B -170.4(9) . . . . ?
C73B C74A C69B N6 -179.3(9) . . . . ?
C75A C74A C69B N6 10.4(9) . . . . ?
C74A C69B C70B C71B 0.0 . . . . ?
N6 C69B C70B C71B 179.3(9) . . . . ?
C74A C69B C70B C78B -178.9(11) . . . . ?
N6 C69B C70B C78B 0.3(10) . . . . ?
C69B C70B C71B C72B 0.0 . . . . ?
C78B C70B C71B C72B 179.0(10) . . . . ?
C73B C72B C71B C70B 0.0 . . . . ?
Br2A C72B C71B C70B -174.8(7) . . . . ?
C69B C70B C78B C80B 80.8(14) . . . . ?
C71B C70B C78B C80B -98.1(13) . . . . ?
C69B C70B C78B C79B -155.5(11) . . . . ?
C71B C70B C78B C79B 25.6(16) . . . . ?
N7 C81 C82 C83 -162.4(4) . . . . ?
C81 C82 C83 C84 78.3(6) . . . . ?
N7 C85 C86 C87 173.4(4) . . . . ?
C85 C86 C87 C88 -179.3(4) . . . . ?
N7 C89 C90 C91 -173.8(5) . . . . ?
C89 C90 C91 C92 177.8(6) . . . . ?
N7 C93 C94 C95 -169.5(5) . . . . ?
C93 C94 C95 C96 -176.3(6) . . . . ?
N8 C97 C98B C99A -173.5(9) . . . . ?
N8 C101 C102 C1E 161.4(10) . . . . ?
N8 C101 C102 C8AA -178.4(8) . . . . ?
N8 C105 C6AA C19 -169.0(11) . . . . ?
C105 C6AA C19 C1K 76.4(17) . . . . ?
N8 C109 C110 C111 -177.9(7) . . . . ?
C109 C110 C111 C112 -65.3(10) . . . . ?
C34 C33 N3 C29 -175.0(4) . . . . ?
C34 C33 N3 C37 63.6(6) . . . . ?
C34 C33 N3 C25 -54.5(6) . . . . ?
C30 C29 N3 C33 -62.1(5) . . . . ?
C30 C29 N3 C37 58.4(6) . . . . ?
C30 C29 N3 C25 176.4(4) . . . . ?
C38 C37 N3 C33 171.6(4) . . . . ?
C38 C37 N3 C29 51.0(6) . . . . ?
C38 C37 N3 C25 -68.2(6) . . . . ?
C26 C25 N3 C33 -52.8(7) . . . . ?
C26 C25 N3 C29 67.9(6) . . . . ?
C26 C25 N3 C37 -172.0(5) . . . . ?
C46 C45 N4 C49 53.8(7) . . . . ?
C46 C45 N4 C53 175.5(6) . . . . ?
C46 C45 N4 C41 -64.3(7) . . . . ?
C50 C49 N4 C45 55.0(8) . . . . ?
C50 C49 N4 C53 -64.7(8) . . . . ?
C50 C49 N4 C41 175.4(6) . . . . ?
C54 C53 N4 C45 -173.6(7) . . . . ?
C54 C53 N4 C49 -51.0(8) . . . . ?
C54 C53 N4 C41 66.4(8) . . . . ?
C42 C41 N4 C45 -52.5(7) . . . . ?
C42 C41 N4 C49 -174.1(6) . . . . ?
C42 C41 N4 C53 65.8(7) . . . . ?
C90 C89 N7 C85 61.1(6) . . . . ?
C90 C89 N7 C81 -176.9(4) . . . . ?
C90 C89 N7 C93 -57.7(6) . . . . ?
C86 C85 N7 C89 171.9(4) . . . . ?
C86 C85 N7 C81 51.9(6) . . . . ?
C86 C85 N7 C93 -67.5(6) . . . . ?
C82 C81 N7 C89 -62.7(5) . . . . ?
C82 C81 N7 C85 57.3(6) . . . . ?
C82 C81 N7 C93 176.5(4) . . . . ?
C94 C93 N7 C89 -49.4(6) . . . . ?
C94 C93 N7 C85 -168.5(5) . . . . ?
C94 C93 N7 C81 70.0(6) . . . . ?
C110 C109 N8 C101 60.5(8) . . . . ?
C110 C109 N8 C105 -59.6(8) . . . . ?
C110 C109 N8 C97 -179.4(7) . . . . ?
C102 C101 N8 C109 55.4(8) . . . . ?
C102 C101 N8 C105 177.2(7) . . . . ?
C102 C101 N8 C97 -63.0(8) . . . . ?
C6AA C105 N8 C109 -62.4(10) . . . . ?
C1L C105 N8 C109 -36.9(12) . . . . ?
C6AA C105 N8 C101 175.1(8) . . . . ?
C1L C105 N8 C101 -159.5(11) . . . . ?
C6AA C105 N8 C97 55.5(10) . . . . ?
C1L C105 N8 C97 80.9(12) . . . . ?
C98B C97 N8 C109 174.2(8) . . . . ?
C98A C97 N8 C109 -156.5(10) . . . . ?
C98B C97 N8 C101 -64.3(10) . . . . ?
C98A C97 N8 C101 -35.0(11) . . . . ?
C98B C97 N8 C105 54.0(10) . . . . ?
C98A C97 N8 C105 83.3(11) . . . . ?
Mo1 O5 Mo2 N2 179.6(2) . . . . ?
Mo1 O5 Mo2 O16 75.64(19) . . . . ?
Mo1 O5 Mo2 O7 -14.6(5) . . . . ?
Mo1 O5 Mo2 O8 -80.34(19) . . . . ?
Mo1 O5 Mo2 O1 -3.28(16) . . . . ?
Mo2 O8 Mo3 O17 -179.31(18) . . . . ?
Mo2 O8 Mo3 O4 -74.48(19) . . . . ?
Mo2 O8 Mo3 O6 77.67(19) . . . . ?
Mo2 O8 Mo3 O15 3.5(4) . . . . ?
Mo2 O8 Mo3 O1 1.00(15) . . . . ?
Mo2 O7 Mo4 O13 178.00(19) . . . . ?
Mo2 O7 Mo4 O14 73.4(2) . . . . ?
Mo2 O7 Mo4 O6 -79.2(2) . . . . ?
Mo2 O7 Mo4 O12 -2.5(4) . . . . ?
Mo2 O7 Mo4 O1 -2.95(16) . . . . ?
Mo6 O9 Mo5 O10 178.07(19) . . . . ?
Mo6 O9 Mo5 O2 -77.5(2) . . . . ?
Mo6 O9 Mo5 O14 74.7(2) . . . . ?
Mo6 O9 Mo5 O16 -0.8(4) . . . . ?
Mo6 O9 Mo5 O1 -2.26(16) . . . . ?
Mo3 O15 Mo6 O11 177.74(18) . . . . ?
Mo3 O15 Mo6 O12 74.71(19) . . . . ?
Mo3 O15 Mo6 O3 -77.56(19) . . . . ?
Mo3 O15 Mo6 O9 -4.5(4) . . . . ?
Mo3 O15 Mo6 O1 -2.26(16) . . . . ?
Mo4 O12 Mo6 O11 -178.6(2) . . . . ?
Mo4 O12 Mo6 O15 -73.6(2) . . . . ?
Mo4 O12 Mo6 O3 14.1(5) . . . . ?
Mo4 O12 Mo6 O9 79.0(2) . . . . ?
Mo4 O12 Mo6 O1 3.30(18) . . . . ?
Mo8 O33 Mo9 O32 -178.98(19) . . . . ?
Mo8 O33 Mo9 O19 -72.4(2) . . . . ?
Mo8 O33 Mo9 O24 78.5(2) . . . . ?
Mo8 O33 Mo9 O25 12.6(4) . . . . ?
Mo8 O33 Mo9 O18 2.66(16) . . . . ?
Mo7 O19 Mo9 O32 -179.2(2) . . . . ?
Mo7 O19 Mo9 O33 73.2(2) . . . . ?
Mo7 O19 Mo9 O24 -15.7(4) . . . . ?
Mo7 O19 Mo9 O25 -78.5(2) . . . . ?
Mo7 O19 Mo9 O18 -2.44(16) . . . . ?
Mo8 O23 Mo10 O34 178.5(2) . . . . ?
Mo8 O23 Mo10 O24 -77.2(2) . . . . ?
Mo8 O23 Mo10 O27 6.9(4) . . . . ?
Mo8 O23 Mo10 O26 75.4(2) . . . . ?
Mo8 O23 Mo10 O18 -0.76(17) . . . . ?
Mo9 O24 Mo10 O34 176.74(19) . . . . ?
Mo9 O24 Mo10 O23 72.0(2) . . . . ?
Mo9 O24 Mo10 O27 -80.4(2) . . . . ?
Mo9 O24 Mo10 O26 -8.6(4) . . . . ?
Mo9 O24 Mo10 O18 -3.72(17) . . . . ?
Mo12 O30 Mo11 O29 177.6(2) . . . . ?
Mo12 O30 Mo11 O26 73.3(2) . . . . ?
Mo12 O30 Mo11 O20 -79.4(2) . . . . ?
Mo12 O30 Mo11 O28 -9.4(4) . . . . ?
Mo12 O30 Mo11 O18 -3.88(17) . . . . ?
Mo10 O26 Mo11 O29 179.9(2) . . . . ?
Mo10 O26 Mo11 O30 -74.1(2) . . . . ?
Mo10 O26 Mo11 O20 10.9(4) . . . . ?
Mo10 O26 Mo11 O28 78.6(2) . . . . ?
Mo10 O26 Mo11 O18 3.33(16) . . . . ?
Mo9 O25 Mo12 O31 -179.34(19) . . . . ?
Mo9 O25 Mo12 O27 77.5(2) . . . . ?
Mo9 O25 Mo12 O21 -74.6(2) . . . . ?
Mo9 O25 Mo12 O30 0.7(4) . . . . ?
Mo9 O25 Mo12 O18 0.82(16) . . . . ?
C101 C102 C1E C9AA 172.9(14) . . . . ?
N8 C97 C98A C1G -171.6(13) . . . . ?
C97 C98B C99A C1A -171.2(11) . . . . ?
C97 C98A C1G C99B 66(2) . . . . ?
C71A C72A C73A C74B 0.0 . . . . ?
Br2 C72A C73A C74B 176.2(7) . . . . ?
C72A C73A C74B C69A 0.0 . . . . ?
C72A C73A C74B C75B 177.6(10) . . . . ?
C76B C75B C74B C69A -159.5(10) . . . . ?
C0AA C75B C74B C69A 76.1(17) . . . . ?
C76B C75B C74B C73A 22.9(14) . . . . ?
C0AA C75B C74B C73A -101.6(16) . . . . ?
C73A C74B C69A N6 -171.2(10) . . . . ?
C75B C74B C69A N6 11.1(10) . . . . ?
C73A C74B C69A C70A 0.0 . . . . ?
C75B C74B C69A C70A -177.6(10) . . . . ?
N6 C69A C70A C71A 171.4(10) . . . . ?
C74B C69A C70A C71A 0.0 . . . . ?
N6 C69A C70A C78A -13.0(10) . . . . ?
C74B C69A C70A C78A 175.6(10) . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C78A C70A C71A C72A -175.4(11) . . . . ?
C73A C72A C71A C70A 0.0 . . . . ?
Br2 C72A C71A C70A -176.1(7) . . . . ?
C73B C74A C75A C77 -102.6(10) . . . . ?
C69B C74A C75A C77 67.7(11) . . . . ?
C73B C74A C75A C76A 25.2(13) . . . . ?
C69B C74A C75A C76A -164.6(9) . . . . ?
C5AA C1I C1H C2A 0.0 . . . . ?
Br4A C1I C1H C2A 178.4(16) . . . . ?
C1I C1H C2A C1 0.0 . . . . ?
C1I C1H C2A C10 -172.6(10) . . . . ?
C11 C10 C2A C1H -97.3(7) . . . . ?
C1AA C10 C2A C1H 21.5(9) . . . . ?
C11 C10 C2A C1 89.9(11) . . . . ?
C1AA C10 C2A C1 -151.2(9) . . . . ?
C1H C2A C1 N1 167.1(9) . . . . ?
C10 C2A C1 N1 -20.0(14) . . . . ?
C1H C2A C1 C6B 0.0 . . . . ?
C10 C2A C1 C6B 172.9(10) . . . . ?
C3 C2B C1 N1 -171.8(6) . . . . ?
C10 C2B C1 N1 13.1(9) . . . . ?
C3 C2B C1 C6B 3.1(10) . . . . ?
C10 C2B C1 C6B -171.9(6) . . . . ?
C4 C5 C6B C1 4.3(11) . . . . ?
C4 C5 C6B C7 -178.2(7) . . . . ?
N1 C1 C6B C5 169.4(6) . . . . ?
C2B C1 C6B C5 -5.5(10) . . . . ?
N1 C1 C6B C5AA -167.2(9) . . . . ?
C2A C1 C6B C5AA 0.0 . . . . ?
N1 C1 C6B C7 -8.0(8) . . . . ?
C2A C1 C6B C7 159.2(9) . . . . ?
C2B C1 C6B C7 177.0(6) . . . . ?
C9 C7 C6B C5 -12.9(9) . . . . ?
C8 C7 C6B C5 110.4(7) . . . . ?
C9 C7 C6B C1 164.6(6) . . . . ?
C8 C7 C6B C1 -72.2(7) . . . . ?
C9 C7 C6B C5AA -35.5(9) . . . . ?
C8 C7 C6B C5AA 87.7(8) . . . . ?
C1 C6B C5AA C1I 0.0 . . . . ?
C7 C6B C5AA C1I -160.0(8) . . . . ?
C1H C1I C5AA C6B 0.0 . . . . ?
Br4A C1I C5AA C6B -178(2) . . . . ?
C1D C1J C1L C105 66(2) . . . . ?
N8 C105 C1L C1J -172.0(15) . . . . ?
CNT4 C12 C15 C58B 0.0 . . . . ?
Br3A C12 C15 C58B 179.6(9) . . . . ?
C12 C15 C58B C57 0.0 . . . . ?
C12 C15 C58B C66 174(2) . . . . ?
C67 C66 C58B C15 -115.8(7) . . . . ?
C68 C66 C58B C15 12.6(11) . . . . ?
C67 C66 C58B C57 58.7(19) . . . . ?
C68 C66 C58B C57 -173.0(13) . . . . ?
C15 C58B C57 C62A 0.0 . . . . ?
C66 C58B C57 C62A -175(2) . . . . ?
C15 C58B C57 N5 -162.0(6) . . . . ?
C66 C58B C57 N5 23(2) . . . . ?
C58B C57 C62A CNT4 0.0 . . . . ?
N5 C57 C62A CNT4 162.8(6) . . . . ?
C58B C57 C62A C63 -169(3) . . . . ?
N5 C57 C62A C63 -6(3) . . . . ?
C65 C63 C62A C57 159.1(16) . . . . ?
C64 C63 C62A C57 -75(2) . . . . ?
C65 C63 C62A CNT4 -10.4(12) . . . . ?
C64 C63 C62A CNT4 115.7(6) . . . . ?
C57 C62A CNT4 C12 0.0 . . . . ?
C63 C62A CNT4 C12 170(2) . . . . ?
C15 C12 CNT4 C62A 0.0 . . . . ?
Br3A C12 CNT4 C62A -179.6(8) . . . . ?
N5 C57 C62B C61 -178.3(6) . . . . ?
C58A C57 C62B C61 -0.6(11) . . . . ?
N5 C57 C62B C63 0.7(11) . . . . ?
C58A C57 C62B C63 178.5(7) . . . . ?
C60 C61 C62B C57 2.3(11) . . . . ?
C60 C61 C62B C63 -176.7(7) . . . . ?
C65 C63 C62B C57 155.2(7) . . . . ?
C64 C63 C62B C57 -81.1(9) . . . . ?
C65 C63 C62B C61 -25.8(11) . . . . ?
C64 C63 C62B C61 97.9(8) . . . . ?
C71A C70A C78A C80A -91.7(13) . . . . ?
C69A C70A C78A C80A 92.8(13) . . . . ?
C71A C70A C78A C79A 28.3(17) . . . . ?
C69A C70A C78A C79A -147.2(12) . . . . ?
C101 C102 C8AA C1C -74.5(17) . . . . ?
C60 C59 C58A C57 0.8(10) . . . . ?
C60 C59 C58A C66 -176.5(7) . . . . ?
N5 C57 C58A C59 176.9(6) . . . . ?
C62B C57 C58A C59 -0.9(10) . . . . ?
N5 C57 C58A C66 -5.8(9) . . . . ?
C62B C57 C58A C66 176.4(7) . . . . ?
C67 C66 C58A C59 -100.8(7) . . . . ?
C68 C66 C58A C59 21.7(10) . . . . ?
C67 C66 C58A C57 82.0(8) . . . . ?
C68 C66 C58A C57 -155.6(6) . . . . ?
C49 C50 C51A C52 168.6(8) . . . . ?

_refine_diff_density_max         1.630
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1420507'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H105.54 Mo6 N4 O18'
_chemical_formula_weight         1698.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   23.8986(5)
_cell_length_b                   15.7862(2)
_cell_length_c                   20.1555(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.883(2)
_cell_angle_gamma                90
_cell_volume                     7005.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12339
_cell_measurement_theta_min      3.445
_cell_measurement_theta_max      67.072

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             3462
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    9.071
_shelx_estimated_absorpt_T_min   0.210
_shelx_estimated_absorpt_T_max   0.264
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_T_max  0.163
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1207
_diffrn_reflns_number            51470
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.445
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_full        67.072
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             12339
_reflns_number_gt                7955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_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     
'w=1/[σ²(Fo²)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12339
_refine_ls_number_parameters     901
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1565
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.90650(2) 0.57487(3) 0.74365(3) 0.04044(15) Uani 1 1 d . . . . .
Mo2 Mo 0.70983(2) 0.56855(4) 0.72297(3) 0.04905(17) Uani 1 1 d . . . . .
Mo3 Mo 0.83025(2) 0.46308(3) 0.81804(3) 0.04377(16) Uani 1 1 d . . . . .
Mo4 Mo 0.82975(2) 0.67140(3) 0.82610(3) 0.04465(16) Uani 1 1 d . . . . .
Mo5 Mo 0.78319(3) 0.68088(3) 0.64993(3) 0.04921(17) Uani 1 1 d . . . . .
Mo6 Mo 0.78361(3) 0.47133(4) 0.64102(3) 0.05221(18) Uani 1 1 d . . . . .
O1 O 0.80471(18) 0.5718(2) 0.7337(2) 0.0386(10) Uani 1 1 d . . . . .
O2 O 0.86751(19) 0.6580(3) 0.6704(3) 0.0465(11) Uani 1 1 d . . . . .
O3 O 0.90552(18) 0.6550(3) 0.8123(2) 0.0404(10) Uani 1 1 d . . . . .
O4 O 0.7074(2) 0.4866(3) 0.6520(3) 0.0542(12) Uani 1 1 d . . . . .
O5 O 0.74697(19) 0.4834(3) 0.7980(3) 0.0494(11) Uani 1 1 d . . . . .
O6 O 0.8499(2) 0.7448(3) 0.8926(3) 0.0556(13) Uani 1 1 d . . . . .
O7 O 0.8480(2) 0.5664(3) 0.8768(2) 0.0475(11) Uani 1 1 d . . . . .
O8 O 0.7470(2) 0.6548(3) 0.8016(3) 0.0521(12) Uani 1 1 d . . . . .
O9 O 0.90622(18) 0.4872(3) 0.8086(2) 0.0429(11) Uani 1 1 d . . . . .
O10 O 0.9797(2) 0.5775(3) 0.7502(3) 0.0536(12) Uani 1 1 d . . . . .
O11 O 0.7081(2) 0.6592(3) 0.6563(3) 0.0558(13) Uani 1 1 d . . . . .
O12 O 0.8505(2) 0.3850(3) 0.8794(3) 0.0580(13) Uani 1 1 d . . . . .
O13 O 0.8082(2) 0.7408(3) 0.7383(2) 0.0519(12) Uani 1 1 d . . . . .
O14 O 0.7680(2) 0.5775(3) 0.5916(3) 0.0555(13) Uani 1 1 d . . . . .
O15 O 0.8063(2) 0.4033(3) 0.7290(3) 0.0531(13) Uani 1 1 d . . . . .
O16 O 0.8678(2) 0.4922(3) 0.6680(3) 0.0524(12) Uani 1 1 d . . . . .
O17 O 0.7673(2) 0.7571(3) 0.5865(3) 0.0662(14) Uani 1 1 d . . . . .
N N 0.6347(3) 0.5736(4) 0.7162(4) 0.0583(16) Uani 1 1 d . . . . .
O19 O 0.7660(3) 0.3997(3) 0.5733(3) 0.0773(17) Uani 1 1 d . . . . .
C C 0.5788(3) 0.5913(4) 0.7169(4) 0.0509(18) Uani 1 1 d . . . . .
C2 C 0.5021(3) 0.5596(4) 0.7613(4) 0.0495(17) Uani 1 1 d . . . . .
H2 H 0.4866 0.5246 0.7886 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4695(3) 0.6325(4) 0.7276(4) 0.0527(18) Uani 1 1 d . . . . .
C14 C 0.5453(3) 0.6638(5) 0.6790(4) 0.063(2) Uani 1 1 d D . . . .
C20 C 0.4925(3) 0.6820(5) 0.6863(4) 0.0563(19) Uani 1 1 d . . . . .
H20 H 0.4701 0.7304 0.6624 0.068 Uiso 1 1 calc R U . . .
C0DA C 0.4057(10) 0.6575(17) 0.7269(13) 0.056(5) Uani 0.65(3) 1 d . U P A 1
C1AA C 0.5898(3) 0.4554(5) 0.7864(4) 0.059(2) Uani 1 1 d . . . . .
H1A H 0.6343 0.4680 0.8091 0.071 Uiso 1 1 calc R U . . .
C3AA C 0.5717(4) 0.4139(5) 0.8412(5) 0.081(3) Uani 1 1 d . . . . .
H3AA H 0.5297 0.3938 0.8184 0.122 Uiso 1 1 calc R U . . .
H3AB H 0.5748 0.4548 0.8791 0.122 Uiso 1 1 calc R U . . .
H3AC H 0.5987 0.3658 0.8624 0.122 Uiso 1 1 calc R U . . .
C4AA C 0.5791(4) 0.3931(5) 0.7239(5) 0.084(3) Uani 1 1 d . . . . .
H4AA H 0.6044 0.3426 0.7420 0.127 Uiso 1 1 calc R U . . .
H4AB H 0.5899 0.4203 0.6868 0.127 Uiso 1 1 calc R U . . .
H4AC H 0.5362 0.3765 0.7032 0.127 Uiso 1 1 calc R U . . .
C2AA C 0.5566(3) 0.5375(4) 0.7557(4) 0.0477(17) Uani 1 1 d . . . . .
N1AA N 0.9577(3) 0.8331(3) 0.6057(3) 0.0519(15) Uani 1 1 d . . . . .
N0AA N 0.7032(3) 0.5999(4) 0.3874(3) 0.0576(16) Uani 1 1 d . . . . .
C6AA C 0.8907(3) 0.8352(4) 0.5610(4) 0.0544(19) Uani 1 1 d . . . . .
H6AA H 0.8700 0.8003 0.5854 0.065 Uiso 1 1 calc R U . . .
H6AB H 0.8835 0.8079 0.5141 0.065 Uiso 1 1 calc R U . . .
C4 C 0.9770(3) 0.7408(4) 0.6199(4) 0.0468(16) Uani 1 1 d . . . . .
H4A H 0.9500 0.7122 0.6398 0.056 Uiso 1 1 calc R U . . .
H4B H 0.9705 0.7135 0.5733 0.056 Uiso 1 1 calc R U . . .
C5 C 0.9926(3) 0.8760(4) 0.5648(4) 0.0540(19) Uani 1 1 d . . . . .
H5A H 0.9711 0.9292 0.5434 0.065 Uiso 1 1 calc R U . . .
H5B H 1.0333 0.8919 0.6002 0.065 Uiso 1 1 calc R U . . .
C6 C 0.9417(4) 0.8505(4) 0.7239(4) 0.0548(19) Uani 1 1 d . . . . .
H6A H 0.8972 0.8584 0.6993 0.066 Uiso 1 1 calc R U . . .
H6B H 0.9498 0.7895 0.7343 0.066 Uiso 1 1 calc R U . . .
C7 C 0.7697(3) 0.6185(5) 0.4348(4) 0.0539(19) Uani 1 1 d . . . . .
H7E H 0.7856 0.6593 0.4091 0.065 Uiso 1 1 calc R U . . .
H7F H 0.7713 0.6463 0.4795 0.065 Uiso 1 1 calc R U . . .
C8 C 0.8746(3) 0.5702(5) 0.5043(4) 0.0548(18) Uani 1 1 d . . . . .
H8C H 0.8733 0.5962 0.5484 0.066 Uiso 1 1 calc R U . . .
H8D H 0.8893 0.6136 0.4795 0.066 Uiso 1 1 calc R U . . .
C9 C 0.6701(4) 0.6834(5) 0.3646(4) 0.060(2) Uani 1 1 d . . . . .
H9B H 0.6930 0.7189 0.3434 0.073 Uiso 1 1 calc R U . . .
H9C H 0.6298 0.6720 0.3262 0.073 Uiso 1 1 calc R U . . .
C11 C 0.8603(4) 0.9235(4) 0.5458(5) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.8667 0.9515 0.5922 0.079 Uiso 1 1 calc R U . . .
H11B H 0.8799 0.9587 0.5204 0.079 Uiso 1 1 calc R U . . .
C12 C 1.0009(3) 0.8254(4) 0.5056(4) 0.0497(17) Uani 1 1 d . . . . .
H12A H 0.9613 0.8023 0.4727 0.060 Uiso 1 1 calc R U . . .
H12B H 1.0287 0.7774 0.5268 0.060 Uiso 1 1 calc R U . . .
C13 C 1.0417(4) 0.7261(5) 0.6705(4) 0.064(2) Uani 1 1 d . . . . .
H13A H 1.0455 0.7338 0.7208 0.077 Uiso 1 1 calc R U . . .
H13B H 1.0685 0.7680 0.6608 0.077 Uiso 1 1 calc R U . . .
C5AA C 0.8111(3) 0.5422(5) 0.4552(4) 0.0575(19) Uani 1 1 d . . . . .
H5AA H 0.8122 0.5153 0.4114 0.069 Uiso 1 1 calc R U . . .
H5AB H 0.7956 0.5001 0.4803 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6988(4) 0.5493(5) 0.3222(4) 0.064(2) Uani 1 1 d . . . . .
H15A H 0.6552 0.5421 0.2913 0.077 Uiso 1 1 calc R U . . .
H15B H 0.7156 0.4922 0.3386 0.077 Uiso 1 1 calc R U . . .
C16 C 0.7304(4) 0.5849(5) 0.2759(4) 0.069(2) Uani 1 1 d . . . . .
H16A H 0.7135 0.6413 0.2571 0.082 Uiso 1 1 calc R U . . .
H16B H 0.7744 0.5915 0.3051 0.082 Uiso 1 1 calc R U . . .
C19 C 0.6609(4) 0.7340(5) 0.4233(4) 0.069(2) Uani 1 1 d . . . . .
H19A H 0.6376 0.6996 0.4448 0.083 Uiso 1 1 calc R U . . .
H19B H 0.7009 0.7470 0.4618 0.083 Uiso 1 1 calc R U . . .
C7AA C 0.9728(4) 0.8807(5) 0.6756(4) 0.059(2) Uani 1 1 d . . . . .
H7AA H 0.9624 0.9411 0.6641 0.070 Uiso 1 1 calc R U . . .
H7AB H 1.0173 0.8775 0.7031 0.070 Uiso 1 1 calc R U . . .
C9DA C 0.3625(12) 0.690(2) 0.6671(11) 0.054(5) Uani 0.65(3) 1 d . U P A 1
H9D H 0.3683 0.6931 0.6232 0.065 Uiso 0.65(3) 1 calc R U P A 1
C0EA C 0.3017(7) 0.7152(14) 0.7358(11) 0.049(3) Uani 0.65(3) 1 d D U P A 1
C2BA C 0.3075(8) 0.7186(10) 0.6720(9) 0.046(3) Uani 0.65(3) 1 d . U P A 1
C10B C 0.4023(9) 0.6564(16) 0.7934(10) 0.044(4) Uani 0.65(3) 1 d . U P A 1
H10 H 0.4352 0.6354 0.8343 0.053 Uiso 0.65(3) 1 calc R U P A 1
C8DA C 0.3486(9) 0.6871(16) 0.8000(10) 0.050(4) Uani 0.65(3) 1 d . U P A 1
C8AA C 0.5698(4) 0.7157(5) 0.6339(5) 0.092(3) Uani 1 1 d D . . . .
H8A H 0.5965 0.6780 0.6191 0.111 Uiso 0.543(13) 1 calc R U P B 1
N2 N 0.2480(6) 0.7445(7) 0.7421(10) 0.060(4) Uani 0.65(3) 1 d D U P A 1
C9AA C 0.2571(8) 0.7510(13) 0.6040(10) 0.054(4) Uani 0.65(3) 1 d . U P A 1
H9A H 0.2417 0.8051 0.6166 0.065 Uiso 0.65(3) 1 calc R U P A 1
C1EA C 0.3409(9) 0.6899(10) 0.8718(10) 0.064(4) Uani 0.65(3) 1 d . U P A 1
H1E H 0.2977 0.6770 0.8632 0.077 Uiso 0.65(3) 1 calc R U P A 1
C0BA C 0.2749(7) 0.7696(9) 0.5403(10) 0.056(4) Uani 0.65(3) 1 d . U P A 1
H0BA H 0.3084 0.8104 0.5551 0.084 Uiso 0.65(3) 1 calc R U P A 1
H0BB H 0.2400 0.7934 0.5005 0.084 Uiso 0.65(3) 1 calc R U P A 1
H0BC H 0.2877 0.7170 0.5246 0.084 Uiso 0.65(3) 1 calc R U P A 1
C3EA C 0.3845(9) 0.6239(10) 0.9299(8) 0.065(5) Uani 0.65(3) 1 d . U P A 1
H3EA H 0.3800 0.5676 0.9080 0.097 Uiso 0.65(3) 1 calc R U P A 1
H3EB H 0.3733 0.6215 0.9717 0.097 Uiso 0.65(3) 1 calc R U P A 1
H3EC H 0.4268 0.6425 0.9453 0.097 Uiso 0.65(3) 1 calc R U P A 1
C1BA C 0.2038(8) 0.6881(13) 0.5781(11) 0.067(5) Uani 0.65(3) 1 d . U P A 1
H1BA H 0.2183 0.6328 0.5694 0.101 Uiso 0.65(3) 1 calc R U P A 1
H1BB H 0.1724 0.7090 0.5333 0.101 Uiso 0.65(3) 1 calc R U P A 1
H1BC H 0.1868 0.6824 0.6149 0.101 Uiso 0.65(3) 1 calc R U P A 1
C2EA C 0.3565(9) 0.7780(10) 0.9039(10) 0.077(5) Uani 0.65(3) 1 d . U P A 1
H2EA H 0.4000 0.7884 0.9180 0.116 Uiso 0.65(3) 1 calc R U P A 1
H2EB H 0.3462 0.7823 0.9463 0.116 Uiso 0.65(3) 1 calc R U P A 1
H2EC H 0.3333 0.8201 0.8681 0.116 Uiso 0.65(3) 1 calc R U P A 1
C1 C 1.0272(3) 0.8828(5) 0.4637(4) 0.0557(19) Uani 1 1 d . . . . .
H1B H 0.9949 0.9214 0.4328 0.067 Uiso 1 1 calc R U . . .
H1C H 1.0598 0.9180 0.4982 0.067 Uiso 1 1 calc R U . . .
C7EA C 0.6844(18) 0.526(3) 0.432(3) 0.054(3) Uiso 0.189(11) 1 d D . P C 2
H7EA H 0.7093 0.4742 0.4360 0.065 Uiso 0.189(11) 1 calc R U P C 2
H7EB H 0.6906 0.5454 0.4807 0.065 Uiso 0.189(11) 1 calc R U P C 2
C1CA C 0.7927(4) 0.9183(5) 0.5008(5) 0.071(2) Uani 1 1 d . . . . .
H1CA H 0.7862 0.8873 0.4557 0.085 Uiso 1 1 calc R U . . .
H1CB H 0.7727 0.8860 0.5275 0.085 Uiso 1 1 calc R U . . .
C3CA C 1.0528(3) 0.8342(5) 0.4168(4) 0.063(2) Uani 1 1 d . . . . .
H3CA H 1.0205 0.8001 0.3817 0.094 Uiso 1 1 calc R U . . .
H3CB H 1.0855 0.7969 0.4471 0.094 Uiso 1 1 calc R U . . .
H3CC H 1.0688 0.8742 0.3914 0.094 Uiso 1 1 calc R U . . .
C3DA C 0.9187(4) 0.4955(5) 0.5252(4) 0.069(2) Uani 1 1 d . . . . .
H3DA H 0.9185 0.4680 0.4816 0.103 Uiso 1 1 calc R U . . .
H3DB H 0.9061 0.4547 0.5534 0.103 Uiso 1 1 calc R U . . .
H3DC H 0.9597 0.5159 0.5541 0.103 Uiso 1 1 calc R U . . .
C4CA C 0.9649(5) 0.8999(5) 0.7929(5) 0.077(3) Uani 1 1 d . . . . .
H4CA H 0.9589 0.9611 0.7814 0.093 Uiso 1 1 calc R U . . .
H4CB H 1.0091 0.8898 0.8177 0.093 Uiso 1 1 calc R U . . .
C5CA C 0.9343(4) 0.8775(5) 0.8437(5) 0.075(3) Uani 1 1 d . . . . .
H5CA H 0.8911 0.8923 0.8213 0.112 Uiso 1 1 calc R U . . .
H5CB H 0.9534 0.9092 0.8887 0.112 Uiso 1 1 calc R U . . .
H5CC H 0.9385 0.8166 0.8538 0.112 Uiso 1 1 calc R U . . .
C8CA C 0.7211(5) 0.5255(5) 0.2146(5) 0.076(3) Uani 1 1 d . . . . .
H8CA H 0.7384 0.4696 0.2342 0.092 Uiso 1 1 calc R U . . .
H8CB H 0.6769 0.5178 0.1871 0.092 Uiso 1 1 calc R U . . .
C6CA C 1.0615(4) 0.6372(5) 0.6609(5) 0.073(2) Uani 1 1 d . . . . .
H6CA H 1.0665 0.6344 0.6144 0.087 Uiso 1 1 calc R U . . .
H6CB H 1.0290 0.5970 0.6584 0.087 Uiso 1 1 calc R U . . .
C0 C 0.6169(18) 0.507(3) 0.388(2) 0.069(3) Uiso 0.189(11) 1 d D . P C 2
H0A H 0.6097 0.4907 0.3378 0.082 Uiso 0.189(11) 1 calc R U P C 2
H0B H 0.5911 0.5558 0.3875 0.082 Uiso 0.189(11) 1 calc R U P C 2
C2CA C 0.7640(5) 1.0049(6) 0.4824(5) 0.094(3) Uani 1 1 d . . . . .
H2CA H 0.7774 1.0325 0.4476 0.142 Uiso 1 1 calc R U . . .
H2CB H 0.7762 1.0393 0.5263 0.142 Uiso 1 1 calc R U . . .
H2CC H 0.7197 0.9991 0.4615 0.142 Uiso 1 1 calc R U . . .
C1DA C 0.6141(5) 0.8635(6) 0.4515(5) 0.104(4) Uani 1 1 d . . . . .
H1DA H 0.5893 0.9130 0.4287 0.156 Uiso 1 1 calc R U . . .
H1DB H 0.6521 0.8823 0.4896 0.156 Uiso 1 1 calc R U . . .
H1DC H 0.5917 0.8274 0.4723 0.156 Uiso 1 1 calc R U . . .
C7CA C 0.7492(6) 0.5554(6) 0.1649(6) 0.103(4) Uani 1 1 d . . . . .
H7CA H 0.7259 0.6034 0.1367 0.155 Uiso 1 1 calc R U . . .
H7CB H 0.7491 0.5093 0.1323 0.155 Uiso 1 1 calc R U . . .
H7CC H 0.7911 0.5732 0.1928 0.155 Uiso 1 1 calc R U . . .
C2DA C 0.6283(5) 0.8135(6) 0.3952(5) 0.093(3) Uani 1 1 d . . . . .
H2DA H 0.5897 0.8003 0.3543 0.111 Uiso 1 1 calc R U . . .
H2DB H 0.6531 0.8491 0.3767 0.111 Uiso 1 1 calc R U . . .
C18 C 1.1206(4) 0.6091(7) 0.7207(7) 0.113(4) Uani 1 1 d . . . . .
H18A H 1.1294 0.5505 0.7122 0.170 Uiso 1 1 calc R U . . .
H18B H 1.1165 0.6128 0.7672 0.170 Uiso 1 1 calc R U . . .
H18C H 1.1538 0.6460 0.7214 0.170 Uiso 1 1 calc R U . . .
C9EA C 0.6058(6) 0.7897(7) 0.6695(7) 0.061(4) Uiso 0.543(13) 1 d D . P B 1
H9EA H 0.5793 0.8321 0.6778 0.092 Uiso 0.543(13) 1 calc R U P B 1
H9EB H 0.6250 0.8140 0.6388 0.092 Uiso 0.543(13) 1 calc R U P B 1
H9EC H 0.6372 0.7726 0.7157 0.092 Uiso 0.543(13) 1 calc R U P B 1
C0FA C 0.5169(6) 0.7458(9) 0.5641(6) 0.068(5) Uiso 0.543(13) 1 d D . P B 1
H0FA H 0.4934 0.6967 0.5384 0.102 Uiso 0.543(13) 1 calc R U P B 1
H0FB H 0.5336 0.7756 0.5332 0.102 Uiso 0.543(13) 1 calc R U P B 1
H0FC H 0.4904 0.7842 0.5768 0.102 Uiso 0.543(13) 1 calc R U P B 1
C9CA C 0.604(2) 0.431(3) 0.429(2) 0.078(3) Uiso 0.189(11) 1 d D . P C 2
H9CA H 0.5711 0.3967 0.3949 0.094 Uiso 0.189(11) 1 calc R U P C 2
H9CB H 0.6412 0.3953 0.4480 0.094 Uiso 0.189(11) 1 calc R U P C 2
C4EA C 0.587(3) 0.458(4) 0.492(3) 0.112(5) Uiso 0.189(11) 1 d D . P C 2
H4E1 H 0.5799 0.4071 0.5155 0.169 Uiso 0.189(11) 1 calc R U P C 2
H4E2 H 0.6203 0.4908 0.5267 0.169 Uiso 0.189(11) 1 calc R U P C 2
H4E3 H 0.5502 0.4923 0.4736 0.169 Uiso 0.189(11) 1 calc R U P C 2
C9BA C 0.5702(12) 0.6875(13) 0.5646(9) 0.117(10) Uiso 0.457(13) 1 d D . P B 2
H9BA H 0.5973 0.6386 0.5725 0.176 Uiso 0.457(13) 1 calc R U P B 2
H9BB H 0.5845 0.7337 0.5428 0.176 Uiso 0.457(13) 1 calc R U P B 2
H9BC H 0.5290 0.6713 0.5323 0.176 Uiso 0.457(13) 1 calc R U P B 2
C0CA C 0.5575(11) 0.8112(7) 0.6313(12) 0.097(8) Uiso 0.457(13) 1 d D . P B 2
H0CA H 0.5140 0.8217 0.6049 0.145 Uiso 0.457(13) 1 calc R U P B 2
H0CB H 0.5805 0.8399 0.6069 0.145 Uiso 0.457(13) 1 calc R U P B 2
H0CC H 0.5701 0.8332 0.6805 0.145 Uiso 0.457(13) 1 calc R U P B 2
C6EA C 0.5776(7) 0.5426(9) 0.5032(7) 0.112(5) Uiso 0.811(11) 1 d D . P C 1
H6EA H 0.5467 0.5852 0.4786 0.169 Uiso 0.811(11) 1 calc R U P C 1
H6EB H 0.6162 0.5710 0.5307 0.169 Uiso 0.811(11) 1 calc R U P C 1
H6EC H 0.5648 0.5096 0.5360 0.169 Uiso 0.811(11) 1 calc R U P C 1
C5EA C 0.5857(5) 0.4844(7) 0.4483(6) 0.078(3) Uiso 0.811(11) 1 d D . P C 1
H5EA H 0.5468 0.4556 0.4206 0.094 Uiso 0.811(11) 1 calc R U P C 1
H5EB H 0.6162 0.4405 0.4732 0.094 Uiso 0.811(11) 1 calc R U P C 1
C7BA C 0.3638(17) 0.684(3) 0.6895(19) 0.034(6) Uani 0.35(3) 1 d . U P A 2
H7B H 0.3614 0.6854 0.6413 0.041 Uiso 0.35(3) 1 calc R U P A 2
C10A C 0.416(2) 0.644(4) 0.815(2) 0.055(8) Uani 0.35(3) 1 d . U P A 2
H10A H 0.4475 0.6171 0.8532 0.066 Uiso 0.35(3) 1 calc R U P A 2
C4BA C 0.366(2) 0.674(3) 0.826(2) 0.058(7) Uani 0.35(3) 1 d . U P A 2
C5BA C 0.3159(17) 0.713(3) 0.769(2) 0.053(6) Uani 0.35(3) 1 d D U P A 2
C6BA C 0.3169(16) 0.708(3) 0.700(2) 0.068(9) Uani 0.35(3) 1 d . U P A 2
N2AA N 0.2696(14) 0.740(2) 0.790(2) 0.085(10) Uani 0.35(3) 1 d D U P A 2
C8BA C 0.3701(16) 0.676(2) 0.9034(19) 0.065(7) Uani 0.35(3) 1 d . U P A 2
H8B H 0.3282 0.6651 0.9012 0.078 Uiso 0.35(3) 1 calc R U P A 2
C5DA C 0.390(2) 0.765(3) 0.940(2) 0.15(2) Uani 0.35(3) 1 d . U P A 2
H5DA H 0.4195 0.7905 0.9233 0.226 Uiso 0.35(3) 1 calc R U P A 2
H5DB H 0.4076 0.7586 0.9920 0.226 Uiso 0.35(3) 1 calc R U P A 2
H5DC H 0.3539 0.8021 0.9261 0.226 Uiso 0.35(3) 1 calc R U P A 2
C4DA C 0.414(2) 0.598(3) 0.952(3) 0.17(2) Uani 0.35(3) 1 d . U P A 2
H4DA H 0.4054 0.5461 0.9233 0.249 Uiso 0.35(3) 1 calc R U P A 2
H4DB H 0.4067 0.5894 0.9957 0.249 Uiso 0.35(3) 1 calc R U P A 2
H4DC H 0.4571 0.6136 0.9650 0.249 Uiso 0.35(3) 1 calc R U P A 2
C7DA C 0.2062(15) 0.686(3) 0.617(2) 0.075(10) Uani 0.35(3) 1 d . U P A 2
H7DA H 0.2166 0.6313 0.6024 0.113 Uiso 0.35(3) 1 calc R U P A 2
H7DB H 0.1716 0.7107 0.5775 0.113 Uiso 0.35(3) 1 calc R U P A 2
H7DC H 0.1953 0.6782 0.6590 0.113 Uiso 0.35(3) 1 calc R U P A 2
C6DA C 0.2615(15) 0.747(3) 0.638(2) 0.067(9) Uani 0.35(3) 1 d . U P A 2
H6D H 0.2499 0.7975 0.6592 0.080 Uiso 0.35(3) 1 calc R U P A 2
C7' C 0.2709(15) 0.780(2) 0.574(2) 0.073(10) Uani 0.35(3) 1 d . U P A 2
H7A H 0.3012 0.8249 0.5891 0.109 Uiso 0.35(3) 1 calc R U P A 2
H7C H 0.2325 0.8018 0.5392 0.109 Uiso 0.35(3) 1 calc R U P A 2
H7D H 0.2852 0.7336 0.5520 0.109 Uiso 0.35(3) 1 calc R U P A 2
C3BA C 0.4197(14) 0.655(2) 0.7433(19) 0.027(6) Uani 0.35(3) 1 d . U P A 2
C0AA C 0.6066(4) 0.5343(7) 0.3961(6) 0.069(3) Uiso 0.811(11) 1 d D . P C 1
H0AA H 0.5981 0.5011 0.3515 0.082 Uiso 0.811(11) 1 calc R U P C 1
H0AB H 0.5843 0.5886 0.3828 0.082 Uiso 0.811(11) 1 calc R U P C 1
C8EA C 0.6745(4) 0.5510(6) 0.4332(6) 0.054(3) Uiso 0.811(11) 1 d D . P C 1
H8EA H 0.6957 0.4960 0.4476 0.065 Uiso 0.811(11) 1 calc R U P C 1
H8EB H 0.6819 0.5837 0.4778 0.065 Uiso 0.811(11) 1 calc R U P C 1
H2A H 0.234(4) 0.785(5) 0.711(4) 0.065 Uiso 0.65(3) 1 d D U P A 1
H2B H 0.259(5) 0.768(7) 0.784(3) 0.065 Uiso 0.65(3) 1 d D U P A 1
H2AA H 0.2312(17) 0.735(16) 0.765(6) 0.065 Uiso 0.35(3) 1 d D U P A 2
H2AB H 0.274(3) 0.750(14) 0.834(3) 0.065 Uiso 0.35(3) 1 d 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
Mo1 O10 1.703(5) . ?
Mo1 O3 1.882(4) . ?
Mo1 O9 1.907(4) . ?
Mo1 O2 1.924(4) . ?
Mo1 O16 1.946(5) . ?
Mo1 O1 2.363(4) . ?
Mo2 N 1.748(6) . ?
Mo2 O4 1.912(5) . ?
Mo2 O11 1.953(5) . ?
Mo2 O5 1.960(5) . ?
Mo2 O8 2.015(5) . ?
Mo2 O1 2.193(4) . ?
Mo3 O12 1.679(5) . ?
Mo3 O5 1.898(4) . ?
Mo3 O15 1.907(5) . ?
Mo3 O9 1.935(4) . ?
Mo3 O7 1.962(5) . ?
Mo3 O1 2.324(4) . ?
Mo4 O6 1.694(5) . ?
Mo4 O8 1.860(4) . ?
Mo4 O7 1.906(4) . ?
Mo4 O3 1.953(4) . ?
Mo4 O13 1.972(5) . ?
Mo4 O1 2.331(4) . ?
Mo5 O17 1.687(5) . ?
Mo5 O11 1.879(5) . ?
Mo5 O13 1.898(5) . ?
Mo5 O2 1.927(4) . ?
Mo5 O14 1.961(5) . ?
Mo5 O1 2.325(4) . ?
Mo6 O19 1.695(5) . ?
Mo6 O16 1.899(5) . ?
Mo6 O14 1.910(5) . ?
Mo6 O4 1.933(5) . ?
Mo6 O15 1.961(5) . ?
Mo6 O1 2.351(4) . ?
N C 1.370(9) . ?
C C2AA 1.392(10) . ?
C C14 1.435(9) . ?
C2 C2AA 1.395(10) . ?
C2 C3 1.407(9) . ?
C3 C3BA 1.39(4) . ?
C3 C20 1.400(10) . ?
C3 C0DA 1.57(2) . ?
C14 C20 1.358(10) . ?
C14 C8AA 1.501(10) . ?
C0DA C9DA 1.34(2) . ?
C0DA C10B 1.37(3) . ?
C1AA C3AA 1.487(11) . ?
C1AA C2AA 1.520(9) . ?
C1AA C4AA 1.538(11) . ?
N1AA C6AA 1.502(9) . ?
N1AA C7AA 1.511(8) . ?
N1AA C4 1.522(9) . ?
N1AA C5 1.539(8) . ?
N0AA C15 1.506(10) . ?
N0AA C9 1.513(10) . ?
N0AA C7 1.532(8) . ?
N0AA C8EA 1.553(13) . ?
N0AA C7EA 1.64(5) . ?
C6AA C11 1.546(10) . ?
C4 C13 1.504(10) . ?
C5 C12 1.510(9) . ?
C6 C4CA 1.500(10) . ?
C6 C7AA 1.514(9) . ?
C7 C5AA 1.511(10) . ?
C8 C5AA 1.521(10) . ?
C8 C3DA 1.527(10) . ?
C9 C19 1.513(10) . ?
C11 C1CA 1.515(12) . ?
C12 C1 1.531(9) . ?
C13 C6CA 1.516(11) . ?
C15 C16 1.519(11) . ?
C16 C8CA 1.497(11) . ?
C19 C2DA 1.470(11) . ?
C9DA C2BA 1.43(3) . ?
C0EA C2BA 1.35(2) . ?
C0EA N2 1.415(19) . ?
C0EA C8DA 1.415(19) . ?
C2BA C9AA 1.519(18) . ?
C10B C8DA 1.43(2) . ?
C8DA C1EA 1.53(2) . ?
C8AA C9EA 1.463(9) . ?
C8AA C9BA 1.470(9) . ?
C8AA C0CA 1.534(9) . ?
C8AA C0FA 1.555(8) . ?
C9AA C0BA 1.53(2) . ?
C9AA C1BA 1.54(3) . ?
C1EA C2EA 1.52(2) . ?
C1EA C3EA 1.61(2) . ?
C1 C3CA 1.517(10) . ?
C7EA C0 1.539(10) . ?
C1CA C2CA 1.509(11) . ?
C4CA C5CA 1.513(11) . ?
C8CA C7CA 1.484(12) . ?
C6CA C18 1.523(12) . ?
C0 C9CA 1.541(10) . ?
C1DA C2DA 1.525(12) . ?
C9CA C4EA 1.534(10) . ?
C6EA C5EA 1.508(9) . ?
C5EA C0AA 1.544(9) . ?
C7BA C6BA 1.27(5) . ?
C7BA C3BA 1.43(3) . ?
C10A C4BA 1.36(5) . ?
C10A C3BA 1.49(5) . ?
C4BA C5BA 1.44(4) . ?
C4BA C8BA 1.54(4) . ?
C5BA N2AA 1.40(4) . ?
C5BA C6BA 1.41(5) . ?
C6BA C6DA 1.55(3) . ?
C8BA C5DA 1.57(5) . ?
C8BA C4DA 1.67(4) . ?
C7DA C6DA 1.55(5) . ?
C6DA C7' 1.48(4) . ?
C0AA C8EA 1.523(8) . ?

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
O10 Mo1 O3 103.4(2) . . ?
O10 Mo1 O9 104.0(2) . . ?
O3 Mo1 O9 88.76(19) . . ?
O10 Mo1 O2 102.7(2) . . ?
O3 Mo1 O2 87.96(19) . . ?
O9 Mo1 O2 153.13(18) . . ?
O10 Mo1 O16 103.8(2) . . ?
O3 Mo1 O16 152.78(18) . . ?
O9 Mo1 O16 85.6(2) . . ?
O2 Mo1 O16 85.2(2) . . ?
O10 Mo1 O1 179.6(2) . . ?
O3 Mo1 O1 76.66(16) . . ?
O9 Mo1 O1 76.40(16) . . ?
O2 Mo1 O1 76.90(16) . . ?
O16 Mo1 O1 76.13(17) . . ?
N Mo2 O4 103.9(3) . . ?
N Mo2 O11 99.6(2) . . ?
O4 Mo2 O11 89.7(2) . . ?
N Mo2 O5 103.6(2) . . ?
O4 Mo2 O5 89.2(2) . . ?
O11 Mo2 O5 156.36(18) . . ?
N Mo2 O8 99.0(2) . . ?
O4 Mo2 O8 157.05(18) . . ?
O11 Mo2 O8 86.1(2) . . ?
O5 Mo2 O8 85.8(2) . . ?
N Mo2 O1 175.9(2) . . ?
O4 Mo2 O1 79.57(17) . . ?
O11 Mo2 O1 78.16(17) . . ?
O5 Mo2 O1 78.42(16) . . ?
O8 Mo2 O1 77.48(16) . . ?
O12 Mo3 O5 105.0(2) . . ?
O12 Mo3 O15 103.0(2) . . ?
O5 Mo3 O15 88.7(2) . . ?
O12 Mo3 O9 101.8(2) . . ?
O5 Mo3 O9 153.13(18) . . ?
O15 Mo3 O9 87.44(19) . . ?
O12 Mo3 O7 103.5(2) . . ?
O5 Mo3 O7 87.2(2) . . ?
O15 Mo3 O7 153.37(19) . . ?
O9 Mo3 O7 84.52(19) . . ?
O12 Mo3 O1 178.58(19) . . ?
O5 Mo3 O1 76.37(17) . . ?
O15 Mo3 O1 77.29(17) . . ?
O9 Mo3 O1 76.84(15) . . ?
O7 Mo3 O1 76.17(17) . . ?
O6 Mo4 O8 104.6(2) . . ?
O6 Mo4 O7 103.6(2) . . ?
O8 Mo4 O7 91.0(2) . . ?
O6 Mo4 O3 102.1(2) . . ?
O8 Mo4 O3 153.09(19) . . ?
O7 Mo4 O3 85.97(19) . . ?
O6 Mo4 O13 103.0(2) . . ?
O8 Mo4 O13 87.8(2) . . ?
O7 Mo4 O13 152.81(19) . . ?
O3 Mo4 O13 83.02(18) . . ?
O6 Mo4 O1 178.1(2) . . ?
O8 Mo4 O1 77.07(18) . . ?
O7 Mo4 O1 77.02(17) . . ?
O3 Mo4 O1 76.19(16) . . ?
O13 Mo4 O1 76.23(16) . . ?
O17 Mo5 O11 104.0(2) . . ?
O17 Mo5 O13 104.6(2) . . ?
O11 Mo5 O13 89.3(2) . . ?
O17 Mo5 O2 101.8(2) . . ?
O11 Mo5 O2 153.86(19) . . ?
O13 Mo5 O2 88.3(2) . . ?
O17 Mo5 O14 101.8(2) . . ?
O11 Mo5 O14 86.0(2) . . ?
O13 Mo5 O14 153.6(2) . . ?
O2 Mo5 O14 84.7(2) . . ?
O17 Mo5 O1 177.7(2) . . ?
O11 Mo5 O1 76.29(17) . . ?
O13 Mo5 O1 77.73(17) . . ?
O2 Mo5 O1 77.77(17) . . ?
O14 Mo5 O1 75.88(18) . . ?
O19 Mo6 O16 104.5(3) . . ?
O19 Mo6 O14 103.2(3) . . ?
O16 Mo6 O14 88.2(2) . . ?
O19 Mo6 O4 103.1(3) . . ?
O16 Mo6 O4 152.4(2) . . ?
O14 Mo6 O4 87.0(2) . . ?
O19 Mo6 O15 105.0(3) . . ?
O16 Mo6 O15 86.9(2) . . ?
O14 Mo6 O15 151.8(2) . . ?
O4 Mo6 O15 84.6(2) . . ?
O19 Mo6 O1 178.2(2) . . ?
O16 Mo6 O1 77.26(17) . . ?
O14 Mo6 O1 76.16(17) . . ?
O4 Mo6 O1 75.23(17) . . ?
O15 Mo6 O1 75.64(16) . . ?
Mo2 O1 Mo3 91.29(15) . . ?
Mo2 O1 Mo5 91.00(14) . . ?
Mo3 O1 Mo5 177.71(19) . . ?
Mo2 O1 Mo4 91.67(15) . . ?
Mo3 O1 Mo4 90.06(15) . . ?
Mo5 O1 Mo4 89.78(13) . . ?
Mo2 O1 Mo6 90.67(14) . . ?
Mo3 O1 Mo6 89.84(13) . . ?
Mo5 O1 Mo6 90.22(15) . . ?
Mo4 O1 Mo6 177.66(19) . . ?
Mo2 O1 Mo1 179.2(2) . . ?
Mo3 O1 Mo1 89.09(13) . . ?
Mo5 O1 Mo1 88.63(14) . . ?
Mo4 O1 Mo1 88.99(14) . . ?
Mo6 O1 Mo1 88.67(14) . . ?
Mo1 O2 Mo5 116.5(2) . . ?
Mo1 O3 Mo4 118.1(2) . . ?
Mo2 O4 Mo6 114.5(2) . . ?
Mo3 O5 Mo2 113.7(2) . . ?
Mo4 O7 Mo3 116.7(2) . . ?
Mo4 O8 Mo2 113.8(2) . . ?
Mo1 O9 Mo3 117.7(2) . . ?
Mo5 O11 Mo2 114.6(2) . . ?
Mo5 O13 Mo4 116.2(2) . . ?
Mo6 O14 Mo5 117.7(2) . . ?
Mo3 O15 Mo6 117.2(2) . . ?
Mo6 O16 Mo1 117.9(2) . . ?
C N Mo2 169.8(6) . . ?
N C C2AA 118.0(6) . . ?
N C C14 120.0(7) . . ?
C2AA C C14 122.0(7) . . ?
C2AA C2 C3 121.6(7) . . ?
C3BA C3 C20 124.0(15) . . ?
C3BA C3 C2 117.5(15) . . ?
C20 C3 C2 118.1(7) . . ?
C20 C3 C0DA 117.3(11) . . ?
C2 C3 C0DA 124.3(12) . . ?
C20 C14 C 117.4(7) . . ?
C20 C14 C8AA 123.2(7) . . ?
C C14 C8AA 119.3(7) . . ?
C14 C20 C3 122.9(7) . . ?
C9DA C0DA C10B 124(2) . . ?
C9DA C0DA C3 121(2) . . ?
C10B C0DA C3 114.4(15) . . ?
C3AA C1AA C2AA 114.9(7) . . ?
C3AA C1AA C4AA 108.8(7) . . ?
C2AA C1AA C4AA 108.5(6) . . ?
C C2AA C2 117.7(6) . . ?
C C2AA C1AA 119.7(7) . . ?
C2 C2AA C1AA 122.5(7) . . ?
C6AA N1AA C7AA 111.2(6) . . ?
C6AA N1AA C4 108.0(5) . . ?
C7AA N1AA C4 110.8(6) . . ?
C6AA N1AA C5 110.0(6) . . ?
C7AA N1AA C5 107.4(5) . . ?
C4 N1AA C5 109.5(5) . . ?
C15 N0AA C9 110.3(6) . . ?
C15 N0AA C7 110.5(6) . . ?
C9 N0AA C7 108.3(6) . . ?
C15 N0AA C8EA 111.0(6) . . ?
C9 N0AA C8EA 108.3(6) . . ?
C7 N0AA C8EA 108.4(6) . . ?
C15 N0AA C7EA 99.0(18) . . ?
C9 N0AA C7EA 124.6(18) . . ?
C7 N0AA C7EA 103.6(14) . . ?
N1AA C6AA C11 116.6(6) . . ?
C13 C4 N1AA 115.6(6) . . ?
C12 C5 N1AA 117.1(5) . . ?
C4CA C6 C7AA 109.6(6) . . ?
C5AA C7 N0AA 115.3(6) . . ?
C5AA C8 C3DA 111.2(6) . . ?
C19 C9 N0AA 116.1(6) . . ?
C1CA C11 C6AA 112.3(6) . . ?
C5 C12 C1 109.4(6) . . ?
C4 C13 C6CA 110.3(6) . . ?
C7 C5AA C8 109.1(6) . . ?
N0AA C15 C16 117.3(6) . . ?
C8CA C16 C15 109.0(7) . . ?
C2DA C19 C9 111.4(7) . . ?
N1AA C7AA C6 116.3(5) . . ?
C0DA C9DA C2BA 117.7(17) . . ?
C2BA C0EA N2 120.4(13) . . ?
C2BA C0EA C8DA 123.2(15) . . ?
N2 C0EA C8DA 116.4(16) . . ?
C0EA C2BA C9DA 119.4(14) . . ?
C0EA C2BA C9AA 122.3(15) . . ?
C9DA C2BA C9AA 118.2(14) . . ?
C0DA C10B C8DA 118.9(14) . . ?
C0EA C8DA C10B 116.3(14) . . ?
C0EA C8DA C1EA 120.8(16) . . ?
C10B C8DA C1EA 122.9(15) . . ?
C9EA C8AA C14 115.6(9) . . ?
C9BA C8AA C14 124.0(11) . . ?
C9BA C8AA C0CA 109.7(11) . . ?
C14 C8AA C0CA 116.3(10) . . ?
C9EA C8AA C0FA 108.4(8) . . ?
C14 C8AA C0FA 110.1(8) . . ?
C2BA C9AA C0BA 116.1(14) . . ?
C2BA C9AA C1BA 110.5(15) . . ?
C0BA C9AA C1BA 107.6(13) . . ?
C2EA C1EA C8DA 109.3(14) . . ?
C2EA C1EA C3EA 107.5(12) . . ?
C8DA C1EA C3EA 112.7(12) . . ?
C3CA C1 C12 113.4(6) . . ?
C0 C7EA N0AA 106(3) . . ?
C2CA C1CA C11 112.1(8) . . ?
C6 C4CA C5CA 113.8(7) . . ?
C7CA C8CA C16 113.4(7) . . ?
C13 C6CA C18 114.0(8) . . ?
C7EA C0 C9CA 103(3) . . ?
C19 C2DA C1DA 113.2(7) . . ?
C4EA C9CA C0 114(4) . . ?
C6EA C5EA C0AA 110.9(9) . . ?
C6BA C7BA C3BA 127(3) . . ?
C4BA C10A C3BA 120(3) . . ?
C10A C4BA C5BA 122(3) . . ?
C10A C4BA C8BA 117(3) . . ?
C5BA C4BA C8BA 120(3) . . ?
N2AA C5BA C6BA 130(3) . . ?
N2AA C5BA C4BA 114(3) . . ?
C6BA C5BA C4BA 116(3) . . ?
C7BA C6BA C5BA 122(3) . . ?
C7BA C6BA C6DA 121(3) . . ?
C5BA C6BA C6DA 116(3) . . ?
C4BA C8BA C5DA 113(4) . . ?
C4BA C8BA C4DA 111(3) . . ?
C5DA C8BA C4DA 112(3) . . ?
C7' C6DA C6BA 118(3) . . ?
C7' C6DA C7DA 113(3) . . ?
C6BA C6DA C7DA 110(3) . . ?
C3 C3BA C7BA 123(3) . . ?
C3 C3BA C10A 125(2) . . ?
C7BA C3BA C10A 112(3) . . ?
C8EA C0AA C5EA 108.6(9) . . ?
C0AA C8EA N0AA 115.2(8) . . ?

_refine_diff_density_max         2.007
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.125

