# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_abs2
_database_code_depnum_ccdc_archive 'CCDC 1486626'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_audit_creation_date             2015-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H5 Mo O2 P3, C18 F12 Hg3, C H2 Cl2'
_chemical_formula_sum            'C26 H7 Cl2 F12 Hg3 Mo O2 P3'
_chemical_formula_weight         1440.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         F12Hg3Mo1P3O2Cl2C26H7
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1294(2)
_cell_length_b                   11.5500(2)
_cell_length_c                   14.1425(3)
_cell_angle_alpha                114.075(2)
_cell_angle_beta                 104.952(2)
_cell_angle_gamma                91.314(2)
_cell_volume                     1586.58(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    52414
_cell_measurement_temperature    123.00(11)
_cell_measurement_theta_max      73.4780
_cell_measurement_theta_min      4.1420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    32.529
_exptl_absorpt_correction_T_max  0.357
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.016
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_recrystallization_method 'Crystallization from DCM.'
_exptl_crystal_size_max          0.2959
_exptl_crystal_size_mid          0.2544
_exptl_crystal_size_min          0.0383
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.062
_diffrn_reflns_theta_max         67.679
_diffrn_reflns_theta_min         4.155
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   22.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   96.0000  101.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega   11.00   50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   57.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega   66.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   57.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega   15.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   57.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.0814  -99.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega   70.00   96.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   37.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   20.00   52.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   37.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega    3.00   96.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.0814 -125.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  9 omega   15.00   48.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   37.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
 10 omega   14.00   41.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   82.0000  -44.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   11.00   36.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   82.0000 -124.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   20.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   80.0000   76.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   20.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   80.0000 -103.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   19.00   44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   82.0000  -18.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   20.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   80.0000   17.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   19.00   44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   82.0000  124.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   20.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   79.0000 -134.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega  109.00  136.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  -78.0000 27

#__ type_ start__ end____ width___ exp.time_
 19 omega   30.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  -78.0000 68

#__ type_ start__ end____ width___ exp.time_
 20 omega   32.00   65.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000  147.0000 33

#__ type_ start__ end____ width___ exp.time_
 21 omega  116.00  144.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000  147.0000 28

#__ type_ start__ end____ width___ exp.time_
 22 omega   36.00   63.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000   10.0000 27

#__ type_ start__ end____ width___ exp.time_
 23 omega  -68.00  -40.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -77.0000   28.0000 28

#__ type_ start__ end____ width___ exp.time_
 24 omega  -70.00  -43.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -67.0000   38.0000 27

#__ type_ start__ end____ width___ exp.time_
 25 omega -153.00  -90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -77.0000   28.0000 63

#__ type_ start__ end____ width___ exp.time_
 26 omega -118.00  -91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -71.0000  -73.0000 27

#__ type_ start__ end____ width___ exp.time_
 27 omega  -74.00  -44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -74.0000   94.0000 30

#__ type_ start__ end____ width___ exp.time_
 28 omega  -69.00  -43.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -73.0000 -151.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega -145.00  -42.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -70.0000  173.0000 103

#__ type_ start__ end____ width___ exp.time_
 30 omega  -67.00  -42.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -71.0000  -73.0000 25

#__ type_ start__ end____ width___ exp.time_
 31 omega  -75.00  -49.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega  -76.00  -50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -72.0000  -84.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega  -75.00  -49.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega  -76.00  -51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -69.0000  146.0000 25

#__ type_ start__ end____ width___ exp.time_
 35 omega  -77.00  -49.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   27.0000 28

#__ type_ start__ end____ width___ exp.time_
 36 omega  -76.00  -51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -71.0000  131.0000 25

#__ type_ start__ end____ width___ exp.time_
 37 omega  -75.00  -50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -73.0000 -147.0000 25

#__ type_ start__ end____ width___ exp.time_
 38 omega -158.00 -132.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -73.0000 -147.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega  -77.00  -51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -72.0000 -124.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega  -76.00  -50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega  -75.00  -50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -72.0000  -59.0000 25

#__ type_ start__ end____ width___ exp.time_
 42 omega  -76.00  -50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega  -77.00  -51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -71.0000  -31.0000 26

#__ type_ start__ end____ width___ exp.time_
 44 omega  -76.00  -50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 45 omega   73.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 46 omega   27.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 47 omega   36.00   62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 48 omega   40.00   68.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 49 omega   73.00  102.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 50 omega   85.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  125.0000   30.0000 73

#__ type_ start__ end____ width___ exp.time_
 51 omega   29.00  108.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 52 omega   74.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 53 omega   39.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
 54 omega   75.00  152.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
 55 omega  102.00  147.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
 56 omega   28.00  134.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000  120.0000 106

#__ type_ start__ end____ width___ exp.time_
 57 omega  105.00  134.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 58 omega   74.00  100.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 59 omega   73.00  148.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
 60 omega   39.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
 61 omega   73.00  137.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
 62 omega   73.00  156.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  -90.0000 83

#__ type_ start__ end____ width___ exp.time_
 63 omega   73.00  151.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
 64 omega   73.00  135.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
 65 omega   79.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
 66 omega   31.00   57.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 67 omega   73.00  128.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 68 omega   73.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
 69 omega   42.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 70 omega  -71.00   33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.0814   57.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
 71 omega  -98.00   -2.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  125.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
 72 omega    2.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.0814 -125.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
 73 omega   15.00  117.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   37.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 74 omega    3.00   29.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   91.0000 -144.0000 26

#__ type_ start__ end____ width___ exp.time_
 75 omega   10.00   38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   84.0000   67.0000 28

#__ type_ start__ end____ width___ exp.time_
 76 omega   16.00   47.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  162.0000 31

#__ type_ start__ end____ width___ exp.time_
 77 omega   15.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   81.0000  -88.0000 31

#__ type_ start__ end____ width___ exp.time_
 78 omega   20.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   80.0000  179.0000 26

#__ type_ start__ end____ width___ exp.time_
 79 omega   19.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   82.0000  -18.0000 26

#__ type_ start__ end____ width___ exp.time_
 80 omega   25.00  136.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   44.0000 111

#__ type_ start__ end____ width___ exp.time_
 81 omega   25.00  136.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -45.0000 111

#__ type_ start__ end____ width___ exp.time_
 82 omega   28.00  141.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  -78.0000 113

#__ type_ start__ end____ width___ exp.time_
 83 omega   29.00  140.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   75.0000 -163.0000 111

#__ type_ start__ end____ width___ exp.time_
 84 omega   36.00  149.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000   10.0000 113

#__ type_ start__ end____ width___ exp.time_
 85 omega   36.00  149.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000 -137.0000 113

#__ type_ start__ end____ width___ exp.time_
 86 omega   37.00  148.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   76.0000   93.0000 111

#__ type_ start__ end____ width___ exp.time_
 87 omega -151.00  -41.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -72.0000 -126.0000 110

#__ type_ start__ end____ width___ exp.time_
 88 omega -150.00  -42.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -71.0000  108.0000 108

#__ type_ start__ end____ width___ exp.time_
 89 omega   40.00  153.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000 -171.0000 113

#__ type_ start__ end____ width___ exp.time_
 90 omega -161.00  -50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -75.0000   40.0000 111

#__ type_ start__ end____ width___ exp.time_
 91 omega -162.00  -49.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -30.0000 113

#__ type_ start__ end____ width___ exp.time_
 92 omega -160.00  -50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -74.0000   59.0000 110

#__ type_ start__ end____ width___ exp.time_
 93 omega -161.00  -50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -75.0000  107.0000 111

#__ type_ start__ end____ width___ exp.time_
 94 omega   77.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
 95 omega   77.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000   60.0000 81

#__ type_ start__ end____ width___ exp.time_
 96 omega   23.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 97 omega   77.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
 98 omega   73.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 99 omega   23.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
100 omega   79.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
101 omega   77.00  151.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
102 omega   81.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   36.0000  -56.0000 77

#__ type_ start__ end____ width___ exp.time_
103 omega   32.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
104 omega   23.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
105 omega   29.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
106 omega   73.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
107 omega   23.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000 -150.0000 86

#__ type_ start__ end____ width___ exp.time_
108 omega   31.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -36.0000  -32.0000 39

#__ type_ start__ end____ width___ exp.time_
109 omega   73.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
110 omega   77.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  120.0000 9
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0889188000
_diffrn_orient_matrix_UB_12      -0.0812488000
_diffrn_orient_matrix_UB_13      0.0403223000
_diffrn_orient_matrix_UB_21      -0.1114054000
_diffrn_orient_matrix_UB_22      -0.1068965000
_diffrn_orient_matrix_UB_23      -0.0407829000
_diffrn_orient_matrix_UB_31      0.0256029000
_diffrn_orient_matrix_UB_32      -0.0615161000
_diffrn_orient_matrix_UB_33      -0.1108018000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5641
_reflns_number_total             5661
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.977
_refine_diff_density_min         -2.096
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.250
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+11.5166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0593(7) 0.7186(7) 0.8939(6) 0.0293(16) Uani 1 1 d . . . . .
H1 H 0.9979 0.6468 0.8561 0.035 Uiso 1 1 calc R . . . .
C2 C 1.1750(9) 0.7277(9) 0.9662(7) 0.0400(19) Uani 1 1 d . . . . .
H2 H 1.2040 0.6628 0.9850 0.048 Uiso 1 1 calc R . . . .
C3 C 1.2421(9) 0.8544(9) 1.0069(6) 0.043(2) Uani 1 1 d . U . . .
H3 H 1.3217 0.8863 1.0564 0.052 Uiso 1 1 calc R . . . .
C4 C 1.1638(10) 0.9211(8) 0.9574(7) 0.045(2) Uani 1 1 d . . . . .
H4 H 1.1830 1.0054 0.9686 0.054 Uiso 1 1 calc R . . . .
C5 C 1.0516(8) 0.8379(8) 0.8880(7) 0.0371(18) Uani 1 1 d . . . . .
H5 H 0.9841 0.8579 0.8457 0.045 Uiso 1 1 calc R . . . .
C6 C 1.3585(7) 0.8883(7) 0.8502(6) 0.0272(15) Uani 1 1 d . . . . .
C7 C 1.3509(8) 0.6408(8) 0.8424(6) 0.0348(18) Uani 1 1 d . . . . .
C8 C 0.7757(6) 0.7896(6) 0.5126(6) 0.0192(13) Uani 1 1 d . . . . .
C9 C 0.7978(6) 0.8915(6) 0.6143(5) 0.0168(12) Uani 1 1 d . . . . .
C10 C 0.6984(6) 0.9159(6) 0.6590(5) 0.0197(13) Uani 1 1 d . . . . .
C11 C 0.5815(6) 0.8448(7) 0.6086(6) 0.0214(13) Uani 1 1 d . . . . .
C12 C 0.5623(6) 0.7404(6) 0.5087(6) 0.0232(14) Uani 1 1 d . . . . .
C13 C 0.6588(6) 0.7175(7) 0.4617(5) 0.0228(14) Uani 1 1 d . . . . .
C14 C 1.1481(6) 1.1183(6) 0.7770(5) 0.0185(13) Uani 1 1 d . . . . .
C15 C 1.2403(6) 1.0940(6) 0.7218(6) 0.0227(14) Uani 1 1 d . . . . .
C16 C 1.3534(6) 1.1764(6) 0.7712(5) 0.0205(13) Uani 1 1 d . . . . .
C17 C 1.3784(6) 1.2792(6) 0.8699(5) 0.0222(14) Uani 1 1 d . . . . .
C18 C 1.2882(6) 1.3018(6) 0.9240(5) 0.0220(14) Uani 1 1 d . . . . .
C19 C 1.1749(6) 1.2197(6) 0.8765(5) 0.0213(13) Uani 1 1 d . . . . .
C20 C 1.1731(6) 0.8086(6) 0.4115(5) 0.0157(12) Uani 1 1 d . . . . .
C21 C 1.0537(6) 0.7309(6) 0.3572(5) 0.0194(13) Uani 1 1 d . . . . .
C22 C 1.0303(6) 0.6462(6) 0.2496(5) 0.0174(12) Uani 1 1 d . . . . .
C23 C 1.1205(6) 0.6310(6) 0.1962(5) 0.0205(13) Uani 1 1 d . . . . .
C24 C 1.2368(6) 0.7039(6) 0.2483(5) 0.0192(13) Uani 1 1 d . . . . .
C25 C 1.2616(6) 0.7926(6) 0.3557(5) 0.0200(13) Uani 1 1 d . . . . .
C26 C 0.6586(11) 0.6058(9) 0.7435(9) 0.059(3) Uani 1 1 d . . . . .
H26A H 0.5744 0.5726 0.6940 0.071 Uiso 1 1 calc R . . . .
H26B H 0.6768 0.5564 0.7856 0.071 Uiso 1 1 calc R . . . .
O1 O 1.4367(5) 0.9689(5) 0.8710(4) 0.0359(13) Uani 1 1 d . . . . .
O2 O 1.4214(6) 0.5748(6) 0.8534(5) 0.0493(16) Uani 1 1 d . . . . .
F1 F 0.7148(4) 1.0165(4) 0.7578(3) 0.0275(9) Uani 1 1 d . . . . .
F2 F 0.4868(4) 0.8716(4) 0.6530(3) 0.0295(9) Uani 1 1 d . . . . .
F3 F 0.4495(4) 0.6664(4) 0.4586(3) 0.0290(9) Uani 1 1 d . . . . .
F4 F 0.6330(4) 0.6183(4) 0.3617(3) 0.0277(9) Uani 1 1 d . . . . .
F5 F 1.4438(4) 1.1567(4) 0.7194(3) 0.0309(9) Uani 1 1 d . . . . .
F6 F 1.4889(4) 1.3563(4) 0.9152(3) 0.0326(10) Uani 1 1 d . . . . .
F7 F 1.3088(4) 1.4046(4) 1.0199(3) 0.0289(9) Uani 1 1 d . . . . .
F8 F 1.0885(4) 1.2469(4) 0.9323(3) 0.0283(9) Uani 1 1 d . . . . .
F9 F 0.9166(3) 0.5739(4) 0.1930(3) 0.0219(8) Uani 1 1 d . . . . .
F10 F 1.0963(4) 0.5429(4) 0.0914(3) 0.0272(9) Uani 1 1 d . . . . .
F11 F 1.3241(4) 0.6881(4) 0.1960(3) 0.0298(9) Uani 1 1 d . . . . .
F12 F 1.3750(3) 0.8665(4) 0.4043(3) 0.0239(8) Uani 1 1 d . . . . .
P1 P 1.10143(16) 0.75448(16) 0.64925(14) 0.0229(3) Uani 1 1 d . . . . .
P2 P 1.26589(17) 0.66284(18) 0.64154(14) 0.0246(4) Uani 1 1 d . . . . .
P3 P 1.10215(17) 0.56841(16) 0.64849(14) 0.0245(4) Uani 1 1 d . . . . .
Cl1 Cl 0.6629(2) 0.7657(2) 0.83073(18) 0.0491(5) Uani 1 1 d . . . . .
Cl2 Cl 0.76627(19) 0.5850(2) 0.66798(18) 0.0419(4) Uani 1 1 d . . . . .
Mo1 Mo 1.22029(5) 0.75515(5) 0.82554(4) 0.02032(12) Uani 1 1 d . . . . .
Hg1 Hg 0.91326(2) 0.74873(2) 0.43172(2) 0.01724(8) Uani 1 1 d . . . . .
Hg2 Hg 0.97099(2) 1.00782(2) 0.70216(2) 0.01711(8) Uani 1 1 d . . . . .
Hg3 Hg 1.21484(2) 0.94786(2) 0.56853(2) 0.01738(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.394(12) . ?
C1 C5 1.417(11) . ?
C1 Mo1 2.349(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.440(13) . ?
C2 Mo1 2.310(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.415(14) . ?
C3 Mo1 2.285(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.411(13) . ?
C4 Mo1 2.300(8) . ?
C5 H5 0.9300 . ?
C5 Mo1 2.339(8) . ?
C6 O1 1.148(9) . ?
C6 Mo1 2.008(8) . ?
C7 O2 1.132(10) . ?
C7 Mo1 2.020(8) . ?
C8 C9 1.391(9) . ?
C8 C13 1.372(9) . ?
C8 Hg1 2.091(6) . ?
C9 C10 1.391(9) . ?
C9 Hg2 2.085(6) . ?
C10 C11 1.368(10) . ?
C10 F1 1.367(8) . ?
C11 C12 1.392(10) . ?
C11 F2 1.342(7) . ?
C12 C13 1.379(10) . ?
C12 F3 1.344(7) . ?
C13 F4 1.360(8) . ?
C14 C15 1.409(10) . ?
C14 C19 1.365(9) . ?
C14 Hg2 2.084(6) . ?
C15 C16 1.389(9) . ?
C15 Hg3 2.075(7) . ?
C16 C17 1.367(9) . ?
C16 F5 1.362(8) . ?
C17 C18 1.380(10) . ?
C17 F6 1.340(7) . ?
C18 C19 1.389(10) . ?
C18 F7 1.348(8) . ?
C19 F8 1.360(8) . ?
C20 C21 1.421(9) . ?
C20 C25 1.384(9) . ?
C20 Hg3 2.063(6) . ?
C21 C22 1.381(9) . ?
C21 Hg1 2.070(6) . ?
C22 C23 1.379(9) . ?
C22 F9 1.351(7) . ?
C23 C24 1.371(9) . ?
C23 F10 1.362(8) . ?
C24 C25 1.390(9) . ?
C24 F11 1.340(7) . ?
C25 F12 1.349(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 Cl1 1.744(10) . ?
C26 Cl2 1.760(9) . ?
P1 P2 2.140(2) . ?
P1 P3 2.145(2) . ?
P1 Mo1 2.4996(17) . ?
P2 P3 2.147(3) . ?
P2 Mo1 2.5707(18) . ?
P3 Mo1 2.5329(17) . ?

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
C2 C1 H1 126.0 . . ?
C2 C1 C5 108.1(8) . . ?
C2 C1 Mo1 71.1(4) . . ?
C5 C1 H1 126.0 . . ?
C5 C1 Mo1 72.0(4) . . ?
Mo1 C1 H1 122.6 . . ?
C1 C2 H2 125.8 . . ?
C1 C2 C3 108.5(8) . . ?
C1 C2 Mo1 74.1(4) . . ?
C3 C2 H2 125.8 . . ?
C3 C2 Mo1 70.8(4) . . ?
Mo1 C2 H2 121.1 . . ?
C2 C3 H3 126.6 . . ?
C2 C3 Mo1 72.7(4) . . ?
C4 C3 C2 106.9(8) . . ?
C4 C3 H3 126.6 . . ?
C4 C3 Mo1 72.6(4) . . ?
Mo1 C3 H3 120.0 . . ?
C3 C4 H4 125.9 . . ?
C3 C4 Mo1 71.4(5) . . ?
C5 C4 C3 108.2(8) . . ?
C5 C4 H4 125.9 . . ?
C5 C4 Mo1 73.8(4) . . ?
Mo1 C4 H4 120.6 . . ?
C1 C5 H5 125.8 . . ?
C1 C5 Mo1 72.8(4) . . ?
C4 C5 C1 108.3(8) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 Mo1 70.8(5) . . ?
Mo1 C5 H5 122.2 . . ?
O1 C6 Mo1 175.4(6) . . ?
O2 C7 Mo1 177.5(8) . . ?
C9 C8 Hg1 121.8(5) . . ?
C13 C8 C9 119.2(6) . . ?
C13 C8 Hg1 118.9(5) . . ?
C8 C9 Hg2 123.5(5) . . ?
C10 C9 C8 117.7(6) . . ?
C10 C9 Hg2 118.7(5) . . ?
C11 C10 C9 123.4(6) . . ?
F1 C10 C9 119.9(6) . . ?
F1 C10 C11 116.7(6) . . ?
C10 C11 C12 118.2(6) . . ?
F2 C11 C10 122.1(6) . . ?
F2 C11 C12 119.7(6) . . ?
C13 C12 C11 119.0(6) . . ?
F3 C12 C11 119.6(6) . . ?
F3 C12 C13 121.4(6) . . ?
C8 C13 C12 122.4(6) . . ?
F4 C13 C8 121.0(6) . . ?
F4 C13 C12 116.6(6) . . ?
C15 C14 Hg2 119.9(5) . . ?
C19 C14 C15 118.8(6) . . ?
C19 C14 Hg2 121.2(5) . . ?
C14 C15 Hg3 124.2(5) . . ?
C16 C15 C14 118.0(6) . . ?
C16 C15 Hg3 117.8(5) . . ?
C17 C16 C15 122.8(6) . . ?
F5 C16 C15 119.4(6) . . ?
F5 C16 C17 117.7(6) . . ?
C16 C17 C18 118.9(6) . . ?
F6 C17 C16 121.2(6) . . ?
F6 C17 C18 119.9(6) . . ?
C17 C18 C19 119.1(6) . . ?
F7 C18 C17 120.2(6) . . ?
F7 C18 C19 120.7(6) . . ?
C14 C19 C18 122.4(6) . . ?
F8 C19 C14 120.7(6) . . ?
F8 C19 C18 116.9(6) . . ?
C21 C20 Hg3 121.6(4) . . ?
C25 C20 C21 118.7(6) . . ?
C25 C20 Hg3 119.6(5) . . ?
C20 C21 Hg1 122.0(5) . . ?
C22 C21 C20 118.0(6) . . ?
C22 C21 Hg1 119.9(5) . . ?
C23 C22 C21 122.2(6) . . ?
F9 C22 C21 120.3(6) . . ?
F9 C22 C23 117.5(5) . . ?
C24 C23 C22 120.3(6) . . ?
F10 C23 C22 120.8(6) . . ?
F10 C23 C24 118.9(6) . . ?
C23 C24 C25 118.7(6) . . ?
F11 C24 C23 119.9(6) . . ?
F11 C24 C25 121.4(6) . . ?
C20 C25 C24 122.1(6) . . ?
F12 C25 C20 120.2(6) . . ?
F12 C25 C24 117.7(6) . . ?
H26A C26 H26B 107.8 . . ?
Cl1 C26 H26A 109.0 . . ?
Cl1 C26 H26B 109.0 . . ?
Cl1 C26 Cl2 113.0(5) . . ?
Cl2 C26 H26A 109.0 . . ?
Cl2 C26 H26B 109.0 . . ?
P2 P1 P3 60.13(8) . . ?
P2 P1 Mo1 66.77(7) . . ?
P3 P1 Mo1 65.58(7) . . ?
P1 P2 P3 60.05(8) . . ?
P1 P2 Mo1 63.32(7) . . ?
P3 P2 Mo1 64.21(6) . . ?
P1 P3 P2 59.82(8) . . ?
P1 P3 Mo1 63.97(6) . . ?
P2 P3 Mo1 66.04(7) . . ?
C1 Mo1 P1 102.8(2) . . ?
C1 Mo1 P2 136.38(19) . . ?
C1 Mo1 P3 86.78(19) . . ?
C2 Mo1 C1 34.8(3) . . ?
C2 Mo1 C5 58.6(3) . . ?
C2 Mo1 P1 137.6(2) . . ?
C2 Mo1 P2 150.6(2) . . ?
C2 Mo1 P3 108.9(2) . . ?
C3 Mo1 C1 59.5(3) . . ?
C3 Mo1 C2 36.5(3) . . ?
C3 Mo1 C4 35.9(4) . . ?
C3 Mo1 C5 59.3(3) . . ?
C3 Mo1 P1 141.8(3) . . ?
C3 Mo1 P2 163.2(2) . . ?
C3 Mo1 P3 144.5(2) . . ?
C4 Mo1 C1 59.1(3) . . ?
C4 Mo1 C2 59.6(3) . . ?
C4 Mo1 C5 35.4(3) . . ?
C4 Mo1 P1 106.0(3) . . ?
C4 Mo1 P2 149.1(2) . . ?
C4 Mo1 P3 135.1(3) . . ?
C5 Mo1 C1 35.2(3) . . ?
C5 Mo1 P1 86.4(2) . . ?
C5 Mo1 P2 135.7(2) . . ?
C5 Mo1 P3 100.0(2) . . ?
C6 Mo1 C1 142.9(3) . . ?
C6 Mo1 C2 122.5(3) . . ?
C6 Mo1 C3 87.9(3) . . ?
C6 Mo1 C4 84.3(3) . . ?
C6 Mo1 C5 114.5(3) . . ?
C6 Mo1 C7 88.6(3) . . ?
C6 Mo1 P1 92.2(2) . . ?
C6 Mo1 P2 78.5(2) . . ?
C6 Mo1 P3 127.6(2) . . ?
C7 Mo1 C1 109.0(3) . . ?
C7 Mo1 C2 83.3(3) . . ?
C7 Mo1 C3 93.5(3) . . ?
C7 Mo1 C4 129.0(3) . . ?
C7 Mo1 C5 141.6(3) . . ?
C7 Mo1 P1 124.7(2) . . ?
C7 Mo1 P2 76.4(2) . . ?
C7 Mo1 P3 87.2(2) . . ?
P1 Mo1 P2 49.91(6) . . ?
P1 Mo1 P3 50.45(6) . . ?
P3 Mo1 P2 49.75(6) . . ?
C21 Hg1 C8 173.4(3) . . ?
C14 Hg2 C9 174.9(3) . . ?
C20 Hg3 C15 174.4(3) . . ?

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 C2 C3 C4 0.1(9) . . . . ?
C1 C2 C3 Mo1 -65.0(6) . . . . ?
C2 C1 C5 C4 0.1(9) . . . . ?
C2 C1 C5 Mo1 62.4(5) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C2 C3 C4 Mo1 -65.1(5) . . . . ?
C3 C4 C5 C1 0.0(9) . . . . ?
C3 C4 C5 Mo1 -63.6(5) . . . . ?
C5 C1 C2 C3 -0.1(9) . . . . ?
C5 C1 C2 Mo1 -62.9(5) . . . . ?
C8 C9 C10 C11 0.3(10) . . . . ?
C8 C9 C10 F1 -178.8(6) . . . . ?
C9 C8 C13 C12 -1.5(10) . . . . ?
C9 C8 C13 F4 179.0(6) . . . . ?
C9 C10 C11 C12 2.0(10) . . . . ?
C9 C10 C11 F2 -179.1(6) . . . . ?
C10 C11 C12 C13 -4.0(10) . . . . ?
C10 C11 C12 F3 178.0(6) . . . . ?
C11 C12 C13 C8 3.9(11) . . . . ?
C11 C12 C13 F4 -176.7(6) . . . . ?
C13 C8 C9 C10 -0.6(9) . . . . ?
C13 C8 C9 Hg2 179.2(5) . . . . ?
C14 C15 C16 C17 -0.2(10) . . . . ?
C14 C15 C16 F5 -179.1(6) . . . . ?
C15 C14 C19 C18 1.9(10) . . . . ?
C15 C14 C19 F8 179.7(6) . . . . ?
C15 C16 C17 C18 0.8(11) . . . . ?
C15 C16 C17 F6 179.7(6) . . . . ?
C16 C17 C18 C19 -0.1(10) . . . . ?
C16 C17 C18 F7 -178.0(6) . . . . ?
C17 C18 C19 C14 -1.3(10) . . . . ?
C17 C18 C19 F8 -179.2(6) . . . . ?
C19 C14 C15 C16 -1.1(10) . . . . ?
C19 C14 C15 Hg3 -178.3(5) . . . . ?
C20 C21 C22 C23 3.2(9) . . . . ?
C20 C21 C22 F9 -177.3(5) . . . . ?
C21 C20 C25 C24 0.4(10) . . . . ?
C21 C20 C25 F12 178.7(5) . . . . ?
C21 C22 C23 C24 -2.2(10) . . . . ?
C21 C22 C23 F10 177.3(6) . . . . ?
C22 C23 C24 C25 0.3(10) . . . . ?
C22 C23 C24 F11 179.7(6) . . . . ?
C23 C24 C25 C20 0.6(10) . . . . ?
C23 C24 C25 F12 -177.7(6) . . . . ?
C25 C20 C21 C22 -2.3(9) . . . . ?
C25 C20 C21 Hg1 -178.9(5) . . . . ?
F1 C10 C11 C12 -178.9(6) . . . . ?
F1 C10 C11 F2 0.0(9) . . . . ?
F2 C11 C12 C13 177.1(6) . . . . ?
F2 C11 C12 F3 -0.9(10) . . . . ?
F3 C12 C13 C8 -178.2(6) . . . . ?
F3 C12 C13 F4 1.3(10) . . . . ?
F5 C16 C17 C18 179.7(6) . . . . ?
F5 C16 C17 F6 -1.4(10) . . . . ?
F6 C17 C18 C19 -179.0(6) . . . . ?
F6 C17 C18 F7 3.1(10) . . . . ?
F7 C18 C19 C14 176.6(6) . . . . ?
F7 C18 C19 F8 -1.3(9) . . . . ?
F9 C22 C23 C24 178.3(6) . . . . ?
F9 C22 C23 F10 -2.2(9) . . . . ?
F10 C23 C24 C25 -179.3(6) . . . . ?
F10 C23 C24 F11 0.1(9) . . . . ?
F11 C24 C25 C20 -178.8(6) . . . . ?
F11 C24 C25 F12 2.9(9) . . . . ?
Mo1 C1 C2 C3 62.9(5) . . . . ?
Mo1 C1 C5 C4 -62.3(5) . . . . ?
Mo1 C2 C3 C4 65.1(5) . . . . ?
Mo1 C3 C4 C5 65.1(5) . . . . ?
Mo1 C4 C5 C1 63.6(5) . . . . ?
Hg1 C8 C9 C10 176.3(5) . . . . ?
Hg1 C8 C9 Hg2 -4.0(8) . . . . ?
Hg1 C8 C13 C12 -178.5(5) . . . . ?
Hg1 C8 C13 F4 2.1(9) . . . . ?
Hg1 C21 C22 C23 179.9(5) . . . . ?
Hg1 C21 C22 F9 -0.7(8) . . . . ?
Hg2 C9 C10 C11 -179.5(5) . . . . ?
Hg2 C9 C10 F1 1.5(8) . . . . ?
Hg2 C14 C15 C16 174.9(5) . . . . ?
Hg2 C14 C15 Hg3 -2.2(8) . . . . ?
Hg2 C14 C19 C18 -174.1(5) . . . . ?
Hg2 C14 C19 F8 3.7(9) . . . . ?
Hg3 C15 C16 C17 177.2(5) . . . . ?
Hg3 C15 C16 F5 -1.8(8) . . . . ?
Hg3 C20 C21 C22 175.4(5) . . . . ?
Hg3 C20 C21 Hg1 -1.2(7) . . . . ?
Hg3 C20 C25 C24 -177.3(5) . . . . ?
Hg3 C20 C25 F12 1.0(8) . . . . ?

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
-3 -6 0 0.1002 -2.9996 -5.9975 -0.0026 0.2205 0.9754 0.2924
4 -6 -1 0.1141 3.9998 -5.9979 -1.0023 0.8026 0.2364 0.5824
-3 7 -2 0.1141 -3.0000 6.9989 -1.9984 -0.9160 -0.3324 -0.2859
-7 0 0 0.0183 -6.9995 0.0010 -0.0007 -0.6225 0.7797 -0.1792
7 0 0 0.0199 6.9995 -0.0010 0.0007 0.6225 -0.7797 0.1792
-4 -6 4 0.1215 -3.9995 -5.9994 3.9989 0.2931 0.9238 -0.1764
-3 0 8 0.1263 -2.9997 -0.0037 8.0029 0.0563 0.0082 -0.9633
3 0 -8 0.1197 2.9997 0.0037 -8.0029 -0.0563 -0.0082 0.9633
2 -7 5 0.1432 2.0001 -7.0004 4.9995 0.9482 0.3216 -0.0721
4 6 -2 0.1054 3.9995 5.9983 -1.9981 -0.2123 -1.0053 -0.0452

_olex2_exptl_crystal_mounting_method 'mineral oil'
_olex2_submission_original_sample_id MF139
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abs
_database_code_depnum_ccdc_archive 'CCDC 1486627'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_audit_creation_date             2015-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C14 H10 Mo2 O4 P2), 2(C18 F12 Hg3), 2(C H2 Cl2)'
_chemical_formula_sum            'C66 H24 Cl4 F24 Hg6 Mo4 O8 P4'
_chemical_formula_weight         3253.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         Mo2P2O4Hg3F12C33H12Cl2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8301(7)
_cell_length_b                   12.8847(6)
_cell_length_c                   23.5633(12)
_cell_angle_alpha                92.367(4)
_cell_angle_beta                 100.819(4)
_cell_angle_gamma                94.276(4)
_cell_volume                     3809.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15018
_cell_measurement_temperature    123.1(5)
_cell_measurement_theta_max      30.1192
_cell_measurement_theta_min      2.8195
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.011
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_preparation       'mineral oil'
_exptl_crystal_recrystallization_method 'crystallization from DCM'
_exptl_crystal_size_max          0.1737
_exptl_crystal_size_mid          0.1183
_exptl_crystal_size_min          0.0574
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.186
_diffrn_reflns_theta_min         2.825
_diffrn_ambient_temperature      123.1(5)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -79.00    7.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.9580  -77.0000  150.0000 172

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   83.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       14.0518   57.0000   60.0000 186

#__ type_ start__ end____ width___ exp.time_
  3 omega  -53.00   35.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       14.0518  -57.0000  -90.0000 176

#__ type_ start__ end____ width___ exp.time_
  4 omega -103.00  -35.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.9580 -178.0000 -120.0000 136

#__ type_ start__ end____ width___ exp.time_
  5 omega  -39.00   63.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.9580   38.0000  120.0000 204

#__ type_ start__ end____ width___ exp.time_
  6 omega  -92.00    6.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.9580  -77.0000    0.0000 196

#__ type_ start__ end____ width___ exp.time_
  7 omega   53.00  102.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       14.0518 -178.0000  -60.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0156997000
_diffrn_orient_matrix_UB_12      -0.0207168000
_diffrn_orient_matrix_UB_13      -0.0251610000
_diffrn_orient_matrix_UB_21      0.0454425000
_diffrn_orient_matrix_UB_22      0.0364433000
_diffrn_orient_matrix_UB_23      0.0050017000
_diffrn_orient_matrix_UB_31      0.0296463000
_diffrn_orient_matrix_UB_32      -0.0360537000
_diffrn_orient_matrix_UB_33      0.0168558000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17514
_reflns_number_total             19714
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1089
_refine_ls_number_reflns         19714
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C65-Cl1 \\sim C65-Cl2 \\sim C67-Cl5 \\sim C67-Cl6
 with sigma of 0.02
 C66-Cl3 \\sim C66-Cl4 \\sim C68-Cl7 \\sim C68-Cl8
 with sigma of 0.02
3. Others
 Fixed Sof: C65(0.69) H65A(0.69) H65B(0.69) Cl1(0.69) Cl2(0.69) C67(0.31)
 H67A(0.31) H67B(0.31) Cl5(0.31) Cl6(0.31) C66(0.74) H66A(0.74) H66B(0.74)
 Cl3(0.74) Cl4(0.74) C68(0.26) H68A(0.26) H68B(0.26) Cl7(0.26) Cl8(0.26)
4.a Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C67(H67A,H67B), C66(H66A,H66B), C68(H68A,H68B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2325(3) 0.4433(3) 0.30691(17) 0.0266(9) Uani 1 1 d . . . . .
H1 H 0.2883 0.4944 0.3190 0.032 Uiso 1 1 calc R . . . .
C2 C 0.1390(3) 0.4536(3) 0.26475(16) 0.0250(8) Uani 1 1 d . . . . .
H2 H 0.1224 0.5127 0.2447 0.030 Uiso 1 1 calc R . . . .
C3 C 0.0767(3) 0.3583(3) 0.25896(17) 0.0268(9) Uani 1 1 d . . . . .
H3 H 0.0114 0.3432 0.2341 0.032 Uiso 1 1 calc R . . . .
C4 C 0.1298(3) 0.2891(3) 0.29721(17) 0.0291(9) Uani 1 1 d . . . . .
H4 H 0.1058 0.2207 0.3019 0.035 Uiso 1 1 calc R . . . .
C5 C 0.2258(3) 0.3424(3) 0.32705(17) 0.0293(9) Uani 1 1 d . . . . .
H5 H 0.2758 0.3153 0.3552 0.035 Uiso 1 1 calc R . . . .
C6 C 0.1162(3) 0.3578(3) 0.42836(17) 0.0237(8) Uani 1 1 d . . . . .
C7 C -0.0579(3) 0.3437(3) 0.34756(18) 0.0272(9) Uani 1 1 d . . . . .
C8 C 0.3241(3) 0.7042(3) 0.47678(17) 0.0291(9) Uani 1 1 d . . . . .
H8 H 0.3461 0.7730 0.4714 0.035 Uiso 1 1 calc R . . . .
C9 C 0.3543(3) 0.6148(3) 0.45003(16) 0.0254(8) Uani 1 1 d . . . . .
H9 H 0.4001 0.6143 0.4238 0.030 Uiso 1 1 calc R . . . .
C10 C 0.3036(3) 0.5253(3) 0.46962(16) 0.0250(8) Uani 1 1 d . . . . .
H10 H 0.3102 0.4564 0.4586 0.030 Uiso 1 1 calc R . . . .
C11 C 0.2412(3) 0.5600(3) 0.50882(16) 0.0255(9) Uani 1 1 d . . . . .
H11 H 0.1992 0.5176 0.5281 0.031 Uiso 1 1 calc R . . . .
C12 C 0.2534(3) 0.6702(3) 0.51391(16) 0.0299(9) Uani 1 1 d . . . . .
H12 H 0.2212 0.7128 0.5372 0.036 Uiso 1 1 calc R . . . .
C13 C 0.1116(3) 0.7606(3) 0.42864(17) 0.0339(10) Uani 1 1 d . . . . .
C14 C 0.2046(3) 0.6758(3) 0.34488(18) 0.0275(9) Uani 1 1 d . . . . .
C15 C 0.2763(3) 0.8192(4) -0.03397(16) 0.0306(10) Uani 1 1 d . . . . .
H15 H 0.3180 0.7922 -0.0584 0.037 Uiso 1 1 calc R . . . .
C16 C 0.2704(3) 0.9247(3) -0.02018(16) 0.0270(9) Uani 1 1 d . . . . .
H16 H 0.3076 0.9802 -0.0336 0.032 Uiso 1 1 calc R . . . .
C17 C 0.1975(3) 0.9325(3) 0.01797(16) 0.0269(9) Uani 1 1 d . . . . .
H17 H 0.1784 0.9940 0.0337 0.032 Uiso 1 1 calc R . . . .
C18 C 0.1593(3) 0.8313(3) 0.02774(16) 0.0284(9) Uani 1 1 d . . . . .
H18 H 0.1106 0.8139 0.0512 0.034 Uiso 1 1 calc R . . . .
C19 C 0.2076(3) 0.7603(3) -0.00421(16) 0.0310(9) Uani 1 1 d . . . . .
H19 H 0.1965 0.6880 -0.0056 0.037 Uiso 1 1 calc R . . . .
C20 C 0.4352(3) 0.7344(3) 0.04675(16) 0.0280(9) Uani 1 1 d . . . . .
C21 C 0.3076(3) 0.7629(3) 0.12970(17) 0.0277(9) Uani 1 1 d . . . . .
C22 C 0.2375(3) 0.9832(3) 0.17947(17) 0.0295(9) Uani 1 1 d . . . . .
H22 H 0.1884 0.9299 0.1611 0.035 Uiso 1 1 calc R . . . .
C23 C 0.3258(3) 0.9720(3) 0.22436(17) 0.0298(9) Uani 1 1 d . . . . .
H23 H 0.3453 0.9101 0.2406 0.036 Uiso 1 1 calc R . . . .
C24 C 0.3785(3) 1.0719(4) 0.23981(18) 0.0342(10) Uani 1 1 d . . . . .
H24 H 0.4394 1.0872 0.2682 0.041 Uiso 1 1 calc R . . . .
C25 C 0.3236(3) 1.1448(3) 0.20507(18) 0.0327(10) Uani 1 1 d . . . . .
H25 H 0.3413 1.2163 0.2067 0.039 Uiso 1 1 calc R . . . .
C26 C 0.2376(3) 1.0897(3) 0.16760(18) 0.0319(10) Uani 1 1 d . . . . .
H26 H 0.1887 1.1185 0.1396 0.038 Uiso 1 1 calc R . . . .
C27 C 0.5324(3) 1.1256(3) 0.16066(17) 0.0263(9) Uani 1 1 d . . . . .
C28 C 0.3623(3) 1.1160(3) 0.07432(18) 0.0294(9) Uani 1 1 d . . . . .
C29 C -0.0787(3) 0.8642(3) 0.31969(15) 0.0193(8) Uani 1 1 d . . . . .
C30 C -0.1424(3) 0.8372(3) 0.36069(15) 0.0195(8) Uani 1 1 d . . . . .
C31 C -0.1514(3) 0.9111(3) 0.40230(16) 0.0253(8) Uani 1 1 d . . . . .
C32 C -0.1001(3) 1.0101(3) 0.40687(17) 0.0294(9) Uani 1 1 d . . . . .
C33 C -0.0362(3) 1.0350(3) 0.36730(18) 0.0270(9) Uani 1 1 d . . . . .
C34 C -0.0285(3) 0.9627(3) 0.32417(16) 0.0237(8) Uani 1 1 d . . . . .
C35 C -0.3129(3) 0.5485(3) 0.34899(15) 0.0194(8) Uani 1 1 d . . . . .
C36 C -0.3007(3) 0.4710(3) 0.30757(16) 0.0209(8) Uani 1 1 d . . . . .
C37 C -0.3620(3) 0.3776(3) 0.30404(16) 0.0234(8) Uani 1 1 d . . . . .
C38 C -0.4361(3) 0.3588(3) 0.33856(17) 0.0254(8) Uani 1 1 d . . . . .
C39 C -0.4496(3) 0.4352(3) 0.37834(16) 0.0243(8) Uani 1 1 d . . . . .
C40 C -0.3890(3) 0.5283(3) 0.38276(16) 0.0213(8) Uani 1 1 d . . . . .
C41 C -0.1074(3) 0.5424(3) 0.18909(15) 0.0196(8) Uani 1 1 d . . . . .
C42 C -0.0531(3) 0.6431(3) 0.19161(14) 0.0181(7) Uani 1 1 d . . . . .
C43 C 0.0026(3) 0.6663(3) 0.14870(16) 0.0229(8) Uani 1 1 d . . . . .
C44 C 0.0068(3) 0.5974(3) 0.10384(16) 0.0290(9) Uani 1 1 d . . . . .
C45 C -0.0456(3) 0.4996(3) 0.10123(16) 0.0279(9) Uani 1 1 d . . . . .
C46 C -0.1023(3) 0.4739(3) 0.14385(16) 0.0229(8) Uani 1 1 d . . . . .
C47 C 0.6212(3) 0.9629(3) 0.31086(15) 0.0199(8) Uani 1 1 d . . . . .
C48 C 0.5586(3) 0.8692(3) 0.31500(15) 0.0178(7) Uani 1 1 d . . . . .
C49 C 0.5076(3) 0.8608(3) 0.36119(16) 0.0220(8) Uani 1 1 d . . . . .
C50 C 0.5157(3) 0.9397(3) 0.40323(15) 0.0228(8) Uani 1 1 d . . . . .
C51 C 0.5777(3) 1.0303(3) 0.39971(16) 0.0250(8) Uani 1 1 d . . . . .
C52 C 0.6298(3) 1.0394(3) 0.35377(16) 0.0228(8) Uani 1 1 d . . . . .
C53 C 0.5569(3) 0.6209(3) 0.19725(15) 0.0217(8) Uani 1 1 d . . . . .
C54 C 0.6233(3) 0.6299(3) 0.15532(16) 0.0232(8) Uani 1 1 d . . . . .
C55 C 0.6276(3) 0.5426(3) 0.12024(16) 0.0282(9) Uani 1 1 d . . . . .
C56 C 0.5713(3) 0.4483(3) 0.12455(18) 0.0333(10) Uani 1 1 d . . . . .
C57 C 0.5073(3) 0.4412(3) 0.16503(19) 0.0332(10) Uani 1 1 d . . . . .
C58 C 0.5016(3) 0.5272(3) 0.20049(17) 0.0283(9) Uani 1 1 d . . . . .
C59 C 0.8061(3) 0.9061(3) 0.14473(16) 0.0220(8) Uani 1 1 d . . . . .
C60 C 0.8020(3) 0.9904(3) 0.18335(15) 0.0217(8) Uani 1 1 d . . . . .
C61 C 0.8678(3) 1.0798(3) 0.18226(17) 0.0251(8) Uani 1 1 d . . . . .
C62 C 0.9366(3) 1.0887(3) 0.14339(18) 0.0289(9) Uani 1 1 d . . . . .
C63 C 0.9406(3) 1.0061(4) 0.10603(16) 0.0281(9) Uani 1 1 d . . . . .
C64 C 0.8757(3) 0.9165(3) 0.10661(16) 0.0257(9) Uani 1 1 d . . . . .
O1 O 0.1353(2) 0.3150(2) 0.47098(12) 0.0353(7) Uani 1 1 d . . . . .
O2 O -0.1357(2) 0.2923(2) 0.34493(15) 0.0434(8) Uani 1 1 d . . . . .
O3 O 0.2250(2) 0.7075(2) 0.30311(12) 0.0419(8) Uani 1 1 d . . . . .
O4 O 0.0861(3) 0.8419(3) 0.43713(14) 0.0569(10) Uani 1 1 d . . . . .
O5 O 0.4877(2) 0.6732(3) 0.03387(12) 0.0453(8) Uani 1 1 d . . . . .
O6 O 0.2868(2) 0.7142(2) 0.16676(13) 0.0384(7) Uani 1 1 d . . . . .
O7 O 0.6105(2) 1.1760(2) 0.16871(13) 0.0344(7) Uani 1 1 d . . . . .
O8 O 0.3427(2) 1.1658(2) 0.03489(13) 0.0425(8) Uani 1 1 d . . . . .
F1 F -0.21373(19) 0.88934(18) 0.44183(10) 0.0356(6) Uani 1 1 d . . . . .
F2 F -0.1085(2) 1.07966(19) 0.44871(11) 0.0451(7) Uani 1 1 d . . . . .
F3 F 0.01755(19) 1.13001(17) 0.37267(10) 0.0371(6) Uani 1 1 d . . . . .
F4 F 0.03309(18) 0.99239(17) 0.28535(9) 0.0310(5) Uani 1 1 d . . . . .
F5 F -0.35319(18) 0.30142(18) 0.26473(10) 0.0334(5) Uani 1 1 d . . . . .
F6 F -0.49667(18) 0.26763(18) 0.33355(10) 0.0374(6) Uani 1 1 d . . . . .
F7 F -0.52175(17) 0.41798(18) 0.41251(10) 0.0350(6) Uani 1 1 d . . . . .
F8 F -0.40375(16) 0.60217(17) 0.42273(9) 0.0278(5) Uani 1 1 d . . . . .
F9 F 0.05498(17) 0.76244(17) 0.14943(9) 0.0290(5) Uani 1 1 d . . . . .
F10 F 0.0620(2) 0.6219(2) 0.06223(10) 0.0438(7) Uani 1 1 d . . . . .
F11 F -0.04303(19) 0.4319(2) 0.05688(10) 0.0417(6) Uani 1 1 d . . . . .
F12 F -0.15424(18) 0.37784(17) 0.13905(9) 0.0316(5) Uani 1 1 d . . . . .
F13 F 0.44706(17) 0.77262(18) 0.36703(9) 0.0311(5) Uani 1 1 d . . . . .
F14 F 0.46354(18) 0.93029(19) 0.44744(9) 0.0341(6) Uani 1 1 d . . . . .
F15 F 0.5890(2) 1.10717(19) 0.44104(10) 0.0395(6) Uani 1 1 d . . . . .
F16 F 0.69211(18) 1.12927(17) 0.35271(10) 0.0319(5) Uani 1 1 d . . . . .
F17 F 0.68895(19) 0.5478(2) 0.07936(10) 0.0387(6) Uani 1 1 d . . . . .
F18 F 0.5770(2) 0.36617(19) 0.08922(11) 0.0471(7) Uani 1 1 d . . . . .
F19 F 0.4503(2) 0.35070(18) 0.16866(12) 0.0477(7) Uani 1 1 d . . . . .
F20 F 0.43800(19) 0.51548(18) 0.24052(10) 0.0360(6) Uani 1 1 d . . . . .
F21 F 0.86846(18) 1.16205(18) 0.21971(10) 0.0350(6) Uani 1 1 d . . . . .
F22 F 0.99841(18) 1.1775(2) 0.14228(11) 0.0400(6) Uani 1 1 d . . . . .
F23 F 1.00764(17) 1.0138(2) 0.06803(10) 0.0390(6) Uani 1 1 d . . . . .
F24 F 0.88104(17) 0.8368(2) 0.06752(10) 0.0351(6) Uani 1 1 d . . . . .
P1 P 0.00142(7) 0.58908(7) 0.34483(4) 0.01910(19) Uani 1 1 d . . . . .
P2 P 0.00171(7) 0.52908(8) 0.42584(4) 0.0217(2) Uani 1 1 d . . . . .
P3 P 0.49710(7) 0.88320(8) 0.14789(4) 0.0196(2) Uani 1 1 d . . . . .
P4 P 0.50153(7) 0.96468(8) 0.07315(4) 0.0224(2) Uani 1 1 d . . . . .
Mo1 Mo 0.08308(2) 0.42284(2) 0.35289(2) 0.01743(7) Uani 1 1 d . . . . .
Mo2 Mo 0.17209(2) 0.62547(2) 0.41923(2) 0.01772(7) Uani 1 1 d . . . . .
Mo3 Mo 0.34167(2) 0.84323(2) 0.06433(2) 0.01853(7) Uani 1 1 d . . . . .
Mo4 Mo 0.39459(2) 1.03627(2) 0.14502(2) 0.01973(7) Uani 1 1 d . . . . .
Hg1 Hg -0.05928(2) 0.75591(2) 0.25582(2) 0.01809(3) Uani 1 1 d . . . . .
Hg2 Hg -0.22437(2) 0.69163(2) 0.35868(2) 0.01932(3) Uani 1 1 d . . . . .
Hg3 Hg -0.19988(2) 0.49951(2) 0.24952(2) 0.01984(3) Uani 1 1 d . . . . .
Hg4 Hg 0.70910(2) 0.98201(2) 0.24621(2) 0.01993(3) Uani 1 1 d . . . . .
Hg5 Hg 0.54930(2) 0.74407(2) 0.25535(2) 0.01962(3) Uani 1 1 d . . . . .
Hg6 Hg 0.71137(2) 0.76776(2) 0.14557(2) 0.02209(4) Uani 1 1 d . . . . .
C65 C 0.2825(10) 0.1035(10) 0.4435(3) 0.035(2) Uani 0.69 1 d D . P A 1
H65A H 0.2110 0.1166 0.4481 0.042 Uiso 0.69 1 calc R . P A 1
H65B H 0.3044 0.0459 0.4669 0.042 Uiso 0.69 1 calc R . P A 1
Cl1 Cl 0.2813(5) 0.0685(3) 0.3706(2) 0.0490(10) Uani 0.69 1 d D . P A 1
Cl2 Cl 0.3689(7) 0.2148(5) 0.4683(4) 0.0450(9) Uani 0.69 1 d D . P A 1
C67 C 0.270(3) 0.079(2) 0.4394(10) 0.054(9) Uiso 0.31 1 d D . P B 2
H67A H 0.2899 0.0242 0.4655 0.065 Uiso 0.31 1 calc R . P B 2
H67B H 0.2004 0.0983 0.4448 0.065 Uiso 0.31 1 calc R . P B 2
Cl5 Cl 0.2602(12) 0.0302(10) 0.3679(7) 0.088(4) Uani 0.31 1 d D . P B 2
Cl6 Cl 0.3640(16) 0.1880(12) 0.4567(9) 0.069(4) Uani 0.31 1 d D . P B 2
C66 C 0.7890(9) 0.6133(6) 0.9460(5) 0.062(3) Uani 0.74 1 d D . P C 1
H66A H 0.8560 0.6032 0.9712 0.075 Uiso 0.74 1 calc R . P C 1
H66B H 0.7595 0.6729 0.9616 0.075 Uiso 0.74 1 calc R . P C 1
Cl3 Cl 0.7021(2) 0.5038(2) 0.94347(11) 0.0671(8) Uani 0.74 1 d D . P C 1
Cl4 Cl 0.81120(18) 0.6373(3) 0.87564(13) 0.0966(10) Uani 0.74 1 d D . P C 1
C68 C 0.774(3) 0.6200(18) 0.9652(13) 0.084(13) Uiso 0.26 1 d D . P D 2
H68A H 0.8139 0.6075 1.0031 0.101 Uiso 0.26 1 calc R . P D 2
H68B H 0.7103 0.6528 0.9702 0.101 Uiso 0.26 1 calc R . P D 2
Cl7 Cl 0.7386(12) 0.5018(11) 0.9240(10) 0.245(11) Uani 0.26 1 d D . P D 2
Cl8 Cl 0.8517(6) 0.7018(6) 0.9286(4) 0.101(3) Uani 0.26 1 d D . P D 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
C1 H1 0.9300 . ?
C1 C2 1.425(5) . ?
C1 C5 1.405(5) . ?
C1 Mo1 2.377(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.401(5) . ?
C2 Mo1 2.360(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(5) . ?
C3 Mo1 2.317(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(6) . ?
C4 Mo1 2.305(4) . ?
C5 H5 0.9300 . ?
C5 Mo1 2.334(4) . ?
C6 O1 1.160(4) . ?
C6 Mo1 1.984(4) . ?
C7 O2 1.146(4) . ?
C7 Mo1 1.989(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.405(5) . ?
C8 C12 1.433(6) . ?
C8 Mo2 2.296(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.417(5) . ?
C9 Mo2 2.330(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.411(5) . ?
C10 Mo2 2.371(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.414(6) . ?
C11 Mo2 2.347(3) . ?
C12 H12 0.9300 . ?
C12 Mo2 2.308(4) . ?
C13 O4 1.141(5) . ?
C13 Mo2 1.979(4) . ?
C14 O3 1.148(4) . ?
C14 Mo2 1.998(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(6) . ?
C15 C19 1.422(6) . ?
C15 Mo3 2.310(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.419(5) . ?
C16 Mo3 2.353(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(6) . ?
C17 Mo3 2.367(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.411(6) . ?
C18 Mo3 2.328(4) . ?
C19 H19 0.9300 . ?
C19 Mo3 2.291(4) . ?
C20 O5 1.142(5) . ?
C20 Mo3 1.992(4) . ?
C21 O6 1.156(4) . ?
C21 Mo3 1.988(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.417(5) . ?
C22 C26 1.411(6) . ?
C22 Mo4 2.375(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.409(6) . ?
C23 Mo4 2.366(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.413(6) . ?
C24 Mo4 2.312(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.403(6) . ?
C25 Mo4 2.302(4) . ?
C26 H26 0.9300 . ?
C26 Mo4 2.323(4) . ?
C27 O7 1.133(4) . ?
C27 Mo4 2.001(4) . ?
C28 O8 1.150(4) . ?
C28 Mo4 1.987(4) . ?
C29 C30 1.416(5) . ?
C29 C34 1.370(5) . ?
C29 Hg1 2.072(4) . ?
C30 C31 1.365(5) . ?
C30 Hg2 2.076(4) . ?
C31 C32 1.381(5) . ?
C31 F1 1.362(4) . ?
C32 C33 1.385(6) . ?
C32 F2 1.330(4) . ?
C33 C34 1.373(5) . ?
C33 F3 1.348(4) . ?
C34 F4 1.365(4) . ?
C35 C36 1.405(5) . ?
C35 C40 1.387(5) . ?
C35 Hg2 2.074(4) . ?
C36 C37 1.379(5) . ?
C36 Hg3 2.077(4) . ?
C37 C38 1.377(5) . ?
C37 F5 1.347(4) . ?
C38 C39 1.374(5) . ?
C38 F6 1.347(4) . ?
C39 C40 1.370(5) . ?
C39 F7 1.349(4) . ?
C40 F8 1.359(4) . ?
C41 C42 1.420(5) . ?
C41 C46 1.370(5) . ?
C41 Hg3 2.084(3) . ?
C42 C43 1.374(5) . ?
C42 Hg1 2.071(4) . ?
C43 C44 1.364(5) . ?
C43 F9 1.362(4) . ?
C44 C45 1.376(6) . ?
C44 F10 1.347(4) . ?
C45 C46 1.384(5) . ?
C45 F11 1.340(4) . ?
C46 F12 1.351(4) . ?
C47 C48 1.417(5) . ?
C47 C52 1.366(5) . ?
C47 Hg4 2.071(3) . ?
C48 C49 1.375(5) . ?
C48 Hg5 2.076(4) . ?
C49 C50 1.373(5) . ?
C49 F13 1.355(4) . ?
C50 C51 1.377(5) . ?
C50 F14 1.344(4) . ?
C51 C52 1.380(5) . ?
C51 F15 1.341(4) . ?
C52 F16 1.361(4) . ?
C53 C54 1.423(5) . ?
C53 C58 1.366(5) . ?
C53 Hg5 2.073(4) . ?
C54 C55 1.379(5) . ?
C54 Hg6 2.077(4) . ?
C55 C56 1.384(6) . ?
C55 F17 1.354(4) . ?
C56 C57 1.373(6) . ?
C56 F18 1.334(4) . ?
C57 C58 1.374(6) . ?
C57 F19 1.344(5) . ?
C58 F20 1.364(4) . ?
C59 C60 1.399(5) . ?
C59 C64 1.384(5) . ?
C59 Hg6 2.084(4) . ?
C60 C61 1.379(5) . ?
C60 Hg4 2.070(3) . ?
C61 C62 1.388(5) . ?
C61 F21 1.350(4) . ?
C62 C63 1.363(6) . ?
C62 F22 1.347(4) . ?
C63 C64 1.375(6) . ?
C63 F23 1.354(4) . ?
C64 F24 1.365(4) . ?
P1 P2 2.0882(13) . ?
P1 Mo1 2.4525(10) . ?
P1 Mo2 2.5348(10) . ?
P2 Mo1 2.5712(10) . ?
P2 Mo2 2.4667(10) . ?
P3 P4 2.0949(13) . ?
P3 Mo3 2.5315(10) . ?
P3 Mo4 2.4472(10) . ?
P4 Mo3 2.4563(10) . ?
P4 Mo4 2.5561(10) . ?
Mo1 Mo2 3.0187(5) . ?
Mo3 Mo4 3.0225(5) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 Cl1 1.755(7) . ?
C65 Cl2 1.754(9) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 Cl5 1.752(15) . ?
C67 Cl6 1.770(15) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 Cl3 1.724(8) . ?
C66 Cl4 1.770(10) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 Cl7 1.754(16) . ?
C68 Cl8 1.758(16) . ?

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
C2 C1 H1 126.0 . . ?
C2 C1 Mo1 71.9(2) . . ?
C5 C1 H1 126.0 . . ?
C5 C1 C2 108.1(4) . . ?
C5 C1 Mo1 71.0(2) . . ?
Mo1 C1 H1 122.8 . . ?
C1 C2 H2 126.3 . . ?
C1 C2 Mo1 73.1(2) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 H2 126.3 . . ?
C3 C2 Mo1 70.9(2) . . ?
Mo1 C2 H2 121.5 . . ?
C2 C3 H3 125.7 . . ?
C2 C3 C4 108.5(3) . . ?
C2 C3 Mo1 74.3(2) . . ?
C4 C3 H3 125.7 . . ?
C4 C3 Mo1 71.7(2) . . ?
Mo1 C3 H3 120.0 . . ?
C3 C4 H4 126.1 . . ?
C3 C4 Mo1 72.6(2) . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 H4 126.1 . . ?
C5 C4 Mo1 73.4(2) . . ?
Mo1 C4 H4 119.7 . . ?
C1 C5 C4 108.1(3) . . ?
C1 C5 H5 126.0 . . ?
C1 C5 Mo1 74.3(2) . . ?
C4 C5 H5 126.0 . . ?
C4 C5 Mo1 71.2(2) . . ?
Mo1 C5 H5 120.3 . . ?
O1 C6 Mo1 176.6(3) . . ?
O2 C7 Mo1 175.5(3) . . ?
C9 C8 H8 126.3 . . ?
C9 C8 C12 107.4(4) . . ?
C9 C8 Mo2 73.6(2) . . ?
C12 C8 H8 126.3 . . ?
C12 C8 Mo2 72.3(2) . . ?
Mo2 C8 H8 119.6 . . ?
C8 C9 H9 125.6 . . ?
C8 C9 C10 108.9(3) . . ?
C8 C9 Mo2 71.0(2) . . ?
C10 C9 H9 125.6 . . ?
C10 C9 Mo2 74.0(2) . . ?
Mo2 C9 H9 121.1 . . ?
C9 C10 H10 126.2 . . ?
C9 C10 Mo2 70.9(2) . . ?
C11 C10 C9 107.5(4) . . ?
C11 C10 H10 126.2 . . ?
C11 C10 Mo2 71.7(2) . . ?
Mo2 C10 H10 122.8 . . ?
C10 C11 H11 125.7 . . ?
C10 C11 C12 108.6(4) . . ?
C10 C11 Mo2 73.5(2) . . ?
C12 C11 H11 125.7 . . ?
C12 C11 Mo2 70.8(2) . . ?
Mo2 C11 H11 121.6 . . ?
C8 C12 H12 126.2 . . ?
C8 C12 Mo2 71.4(2) . . ?
C11 C12 C8 107.6(4) . . ?
C11 C12 H12 126.2 . . ?
C11 C12 Mo2 73.8(2) . . ?
Mo2 C12 H12 120.4 . . ?
O4 C13 Mo2 173.4(4) . . ?
O3 C14 Mo2 177.8(3) . . ?
C16 C15 H15 125.9 . . ?
C16 C15 C19 108.1(4) . . ?
C16 C15 Mo3 74.3(2) . . ?
C19 C15 H15 125.9 . . ?
C19 C15 Mo3 71.3(2) . . ?
Mo3 C15 H15 120.3 . . ?
C15 C16 H16 126.0 . . ?
C15 C16 C17 108.1(4) . . ?
C15 C16 Mo3 70.9(2) . . ?
C17 C16 H16 126.0 . . ?
C17 C16 Mo3 73.0(2) . . ?
Mo3 C16 H16 121.8 . . ?
C16 C17 H17 126.0 . . ?
C16 C17 Mo3 72.0(2) . . ?
C18 C17 C16 108.0(4) . . ?
C18 C17 H17 126.0 . . ?
C18 C17 Mo3 71.1(2) . . ?
Mo3 C17 H17 122.6 . . ?
C17 C18 H18 125.9 . . ?
C17 C18 C19 108.1(4) . . ?
C17 C18 Mo3 74.1(2) . . ?
C19 C18 H18 125.9 . . ?
C19 C18 Mo3 70.8(2) . . ?
Mo3 C18 H18 120.9 . . ?
C15 C19 H19 126.2 . . ?
C15 C19 Mo3 72.7(2) . . ?
C18 C19 C15 107.6(4) . . ?
C18 C19 H19 126.2 . . ?
C18 C19 Mo3 73.6(2) . . ?
Mo3 C19 H19 119.3 . . ?
O5 C20 Mo3 176.6(3) . . ?
O6 C21 Mo3 178.3(4) . . ?
C23 C22 H22 126.1 . . ?
C23 C22 Mo4 72.3(2) . . ?
C26 C22 H22 126.1 . . ?
C26 C22 C23 107.8(4) . . ?
C26 C22 Mo4 70.5(2) . . ?
Mo4 C22 H22 122.8 . . ?
C22 C23 H23 126.3 . . ?
C22 C23 Mo4 73.0(2) . . ?
C24 C23 C22 107.5(4) . . ?
C24 C23 H23 126.3 . . ?
C24 C23 Mo4 70.4(2) . . ?
Mo4 C23 H23 122.1 . . ?
C23 C24 H24 125.7 . . ?
C23 C24 C25 108.6(4) . . ?
C23 C24 Mo4 74.6(2) . . ?
C25 C24 H24 125.7 . . ?
C25 C24 Mo4 71.8(2) . . ?
Mo4 C24 H24 119.7 . . ?
C24 C25 H25 126.2 . . ?
C24 C25 Mo4 72.6(2) . . ?
C26 C25 C24 107.6(4) . . ?
C26 C25 H25 126.2 . . ?
C26 C25 Mo4 73.2(2) . . ?
Mo4 C25 H25 119.9 . . ?
C22 C26 H26 125.7 . . ?
C22 C26 Mo4 74.5(2) . . ?
C25 C26 C22 108.6(4) . . ?
C25 C26 H26 125.7 . . ?
C25 C26 Mo4 71.5(2) . . ?
Mo4 C26 H26 120.0 . . ?
O7 C27 Mo4 179.0(4) . . ?
O8 C28 Mo4 177.0(4) . . ?
C30 C29 Hg1 120.6(3) . . ?
C34 C29 C30 118.4(3) . . ?
C34 C29 Hg1 121.0(3) . . ?
C29 C30 Hg2 122.6(3) . . ?
C31 C30 C29 118.2(3) . . ?
C31 C30 Hg2 119.2(3) . . ?
C30 C31 C32 123.2(3) . . ?
F1 C31 C30 120.2(3) . . ?
F1 C31 C32 116.6(3) . . ?
C31 C32 C33 118.1(4) . . ?
F2 C32 C31 121.8(4) . . ?
F2 C32 C33 120.0(4) . . ?
C34 C33 C32 119.5(3) . . ?
F3 C33 C32 118.7(4) . . ?
F3 C33 C34 121.9(4) . . ?
C29 C34 C33 122.6(3) . . ?
F4 C34 C29 120.4(3) . . ?
F4 C34 C33 117.0(3) . . ?
C36 C35 Hg2 121.9(3) . . ?
C40 C35 C36 118.2(3) . . ?
C40 C35 Hg2 119.9(3) . . ?
C35 C36 Hg3 120.9(3) . . ?
C37 C36 C35 118.4(3) . . ?
C37 C36 Hg3 120.6(3) . . ?
C38 C37 C36 122.4(4) . . ?
F5 C37 C36 120.3(3) . . ?
F5 C37 C38 117.3(3) . . ?
C39 C38 C37 119.3(3) . . ?
F6 C38 C37 121.3(4) . . ?
F6 C38 C39 119.4(3) . . ?
C40 C39 C38 119.2(3) . . ?
F7 C39 C38 120.0(3) . . ?
F7 C39 C40 120.8(4) . . ?
C39 C40 C35 122.5(4) . . ?
F8 C40 C35 119.7(3) . . ?
F8 C40 C39 117.8(3) . . ?
C42 C41 Hg3 121.9(3) . . ?
C46 C41 C42 118.4(3) . . ?
C46 C41 Hg3 119.6(3) . . ?
C41 C42 Hg1 122.3(2) . . ?
C43 C42 C41 118.1(3) . . ?
C43 C42 Hg1 119.6(3) . . ?
C44 C43 C42 122.9(4) . . ?
F9 C43 C42 119.7(3) . . ?
F9 C43 C44 117.4(3) . . ?
C43 C44 C45 119.3(3) . . ?
F10 C44 C43 121.8(4) . . ?
F10 C44 C45 118.9(4) . . ?
C44 C45 C46 119.2(4) . . ?
F11 C45 C44 119.6(3) . . ?
F11 C45 C46 121.1(4) . . ?
C41 C46 C45 122.1(4) . . ?
F12 C46 C41 120.6(3) . . ?
F12 C46 C45 117.3(3) . . ?
C48 C47 Hg4 122.2(3) . . ?
C52 C47 C48 118.2(3) . . ?
C52 C47 Hg4 119.4(3) . . ?
C47 C48 Hg5 121.2(3) . . ?
C49 C48 C47 118.4(3) . . ?
C49 C48 Hg5 120.3(3) . . ?
C50 C49 C48 122.4(3) . . ?
F13 C49 C48 120.5(3) . . ?
F13 C49 C50 117.1(3) . . ?
C49 C50 C51 119.3(3) . . ?
F14 C50 C49 121.2(3) . . ?
F14 C50 C51 119.5(3) . . ?
C50 C51 C52 118.9(3) . . ?
F15 C51 C50 120.4(3) . . ?
F15 C51 C52 120.7(3) . . ?
C47 C52 C51 122.8(3) . . ?
F16 C52 C47 120.3(3) . . ?
F16 C52 C51 116.9(3) . . ?
C54 C53 Hg5 121.2(3) . . ?
C58 C53 C54 118.6(3) . . ?
C58 C53 Hg5 120.1(3) . . ?
C53 C54 Hg6 122.6(3) . . ?
C55 C54 C53 117.4(4) . . ?
C55 C54 Hg6 120.0(3) . . ?
C54 C55 C56 123.0(4) . . ?
F17 C55 C54 119.5(4) . . ?
F17 C55 C56 117.5(4) . . ?
C57 C56 C55 118.8(4) . . ?
F18 C56 C55 120.9(4) . . ?
F18 C56 C57 120.3(4) . . ?
C56 C57 C58 119.4(4) . . ?
F19 C57 C56 119.3(4) . . ?
F19 C57 C58 121.4(4) . . ?
C53 C58 C57 122.9(4) . . ?
F20 C58 C53 120.2(4) . . ?
F20 C58 C57 117.0(4) . . ?
C60 C59 Hg6 120.8(3) . . ?
C64 C59 C60 118.2(4) . . ?
C64 C59 Hg6 121.0(3) . . ?
C59 C60 Hg4 122.2(3) . . ?
C61 C60 C59 118.9(3) . . ?
C61 C60 Hg4 118.7(3) . . ?
C60 C61 C62 121.8(4) . . ?
F21 C61 C60 120.9(3) . . ?
F21 C61 C62 117.2(4) . . ?
C63 C62 C61 119.0(4) . . ?
F22 C62 C61 120.8(4) . . ?
F22 C62 C63 120.2(3) . . ?
C62 C63 C64 119.8(3) . . ?
F23 C63 C62 119.6(4) . . ?
F23 C63 C64 120.6(4) . . ?
C63 C64 C59 122.1(4) . . ?
F24 C64 C59 120.2(4) . . ?
F24 C64 C63 117.7(3) . . ?
P2 P1 Mo1 68.44(4) . . ?
P2 P1 Mo2 63.63(4) . . ?
Mo1 P1 Mo2 74.48(3) . . ?
P1 P2 Mo1 62.51(4) . . ?
P1 P2 Mo2 67.03(4) . . ?
Mo2 P2 Mo1 73.59(3) . . ?
P4 P3 Mo3 63.31(4) . . ?
P4 P3 Mo4 67.99(4) . . ?
Mo4 P3 Mo3 74.74(3) . . ?
P3 P4 Mo3 67.05(4) . . ?
P3 P4 Mo4 62.57(4) . . ?
Mo3 P4 Mo4 74.14(3) . . ?
C1 Mo1 P1 105.64(10) . . ?
C1 Mo1 P2 136.97(10) . . ?
C1 Mo1 Mo2 85.54(10) . . ?
C2 Mo1 C1 35.03(13) . . ?
C2 Mo1 P1 87.91(10) . . ?
C2 Mo1 P2 136.04(10) . . ?
C2 Mo1 Mo2 99.15(10) . . ?
C3 Mo1 C1 58.09(14) . . ?
C3 Mo1 C2 34.84(13) . . ?
C3 Mo1 C5 58.77(14) . . ?
C3 Mo1 P1 106.10(10) . . ?
C3 Mo1 P2 149.60(10) . . ?
C3 Mo1 Mo2 133.86(10) . . ?
C4 Mo1 C1 58.24(14) . . ?
C4 Mo1 C2 58.64(13) . . ?
C4 Mo1 C3 35.62(13) . . ?
C4 Mo1 C5 35.40(14) . . ?
C4 Mo1 P1 141.67(10) . . ?
C4 Mo1 P2 163.75(10) . . ?
C4 Mo1 Mo2 141.91(10) . . ?
C5 Mo1 C1 34.69(13) . . ?
C5 Mo1 C2 58.41(13) . . ?
C5 Mo1 P1 140.33(10) . . ?
C5 Mo1 P2 150.97(11) . . ?
C5 Mo1 Mo2 107.43(11) . . ?
C6 Mo1 C1 112.84(14) . . ?
C6 Mo1 C2 145.56(14) . . ?
C6 Mo1 C3 131.80(15) . . ?
C6 Mo1 C4 96.98(15) . . ?
C6 Mo1 C5 87.46(14) . . ?
C6 Mo1 C7 83.23(15) . . ?
C6 Mo1 P1 121.06(11) . . ?
C6 Mo1 P2 72.59(11) . . ?
C6 Mo1 Mo2 85.95(11) . . ?
C7 Mo1 C1 143.23(16) . . ?
C7 Mo1 C2 116.66(15) . . ?
C7 Mo1 C3 86.22(16) . . ?
C7 Mo1 C4 88.06(15) . . ?
C7 Mo1 C5 120.73(16) . . ?
C7 Mo1 P1 91.68(11) . . ?
C7 Mo1 P2 78.50(12) . . ?
C7 Mo1 Mo2 129.87(12) . . ?
P1 Mo1 P2 49.05(3) . . ?
P1 Mo1 Mo2 54.01(2) . . ?
P2 Mo1 Mo2 51.62(2) . . ?
C8 Mo2 C9 35.35(13) . . ?
C8 Mo2 C10 58.92(14) . . ?
C8 Mo2 C11 59.28(14) . . ?
C8 Mo2 C12 36.26(14) . . ?
C8 Mo2 P1 163.89(10) . . ?
C8 Mo2 P2 141.05(10) . . ?
C8 Mo2 Mo1 141.93(10) . . ?
C9 Mo2 C10 35.08(13) . . ?
C9 Mo2 C11 58.37(13) . . ?
C9 Mo2 P1 151.60(10) . . ?
C9 Mo2 P2 139.40(10) . . ?
C9 Mo2 Mo1 107.28(10) . . ?
C10 Mo2 P1 136.37(10) . . ?
C10 Mo2 P2 104.34(9) . . ?
C10 Mo2 Mo1 85.20(10) . . ?
C11 Mo2 C10 34.79(13) . . ?
C11 Mo2 P1 135.10(10) . . ?
C11 Mo2 P2 86.68(10) . . ?
C11 Mo2 Mo1 99.13(10) . . ?
C12 Mo2 C9 59.10(14) . . ?
C12 Mo2 C10 58.67(14) . . ?
C12 Mo2 C11 35.34(14) . . ?
C12 Mo2 P1 148.50(10) . . ?
C12 Mo2 P2 104.87(11) . . ?
C12 Mo2 Mo1 134.32(11) . . ?
C13 Mo2 C8 85.33(16) . . ?
C13 Mo2 C9 119.16(16) . . ?
C13 Mo2 C10 139.29(15) . . ?
C13 Mo2 C11 111.80(15) . . ?
C13 Mo2 C12 81.15(15) . . ?
C13 Mo2 C14 86.41(17) . . ?
C13 Mo2 P1 81.79(12) . . ?
C13 Mo2 P2 91.25(14) . . ?
C13 Mo2 Mo1 132.72(12) . . ?
C14 Mo2 C8 95.73(15) . . ?
C14 Mo2 C9 87.69(14) . . ?
C14 Mo2 C10 113.89(14) . . ?
C14 Mo2 C11 145.90(14) . . ?
C14 Mo2 C12 130.89(15) . . ?
C14 Mo2 P1 73.90(11) . . ?
C14 Mo2 P2 122.81(11) . . ?
C14 Mo2 Mo1 87.09(11) . . ?
P1 Mo2 Mo1 51.52(2) . . ?
P2 Mo2 P1 49.33(3) . . ?
P2 Mo2 Mo1 54.79(3) . . ?
C15 Mo3 C16 34.81(14) . . ?
C15 Mo3 C17 58.29(14) . . ?
C15 Mo3 C18 59.08(14) . . ?
C15 Mo3 P3 149.96(10) . . ?
C15 Mo3 P4 104.94(11) . . ?
C15 Mo3 Mo4 132.48(11) . . ?
C16 Mo3 C17 35.01(12) . . ?
C16 Mo3 P3 136.01(10) . . ?
C16 Mo3 P4 87.81(10) . . ?
C16 Mo3 Mo4 97.90(11) . . ?
C17 Mo3 P3 136.21(11) . . ?
C17 Mo3 P4 106.26(10) . . ?
C17 Mo3 Mo4 84.91(11) . . ?
C18 Mo3 C16 58.40(13) . . ?
C18 Mo3 C17 34.75(13) . . ?
C18 Mo3 P3 150.16(10) . . ?
C18 Mo3 P4 140.98(11) . . ?
C18 Mo3 Mo4 107.57(11) . . ?
C19 Mo3 C15 36.00(14) . . ?
C19 Mo3 C16 58.83(14) . . ?
C19 Mo3 C17 58.53(15) . . ?
C19 Mo3 C18 35.56(14) . . ?
C19 Mo3 P3 163.95(11) . . ?
C19 Mo3 P4 140.94(10) . . ?
C19 Mo3 Mo4 141.97(11) . . ?
C20 Mo3 C15 81.96(15) . . ?
C20 Mo3 C16 110.68(14) . . ?
C20 Mo3 C17 140.14(15) . . ?
C20 Mo3 C18 122.71(16) . . ?
C20 Mo3 C19 88.27(15) . . ?
C20 Mo3 P3 80.27(11) . . ?
C20 Mo3 P4 85.23(12) . . ?
C20 Mo3 Mo4 129.57(11) . . ?
C21 Mo3 C15 130.51(16) . . ?
C21 Mo3 C16 145.22(14) . . ?
C21 Mo3 C17 113.10(14) . . ?
C21 Mo3 C18 86.94(14) . . ?
C21 Mo3 C19 95.46(15) . . ?
C21 Mo3 C20 89.60(16) . . ?
C21 Mo3 P3 73.42(11) . . ?
C21 Mo3 P4 122.91(12) . . ?
C21 Mo3 Mo4 89.30(12) . . ?
P3 Mo3 Mo4 51.36(2) . . ?
P4 Mo3 P3 49.64(3) . . ?
P4 Mo3 Mo4 54.44(3) . . ?
C22 Mo4 P3 105.82(10) . . ?
C22 Mo4 P4 137.06(11) . . ?
C22 Mo4 Mo3 85.77(10) . . ?
C23 Mo4 C22 34.79(13) . . ?
C23 Mo4 P3 87.50(10) . . ?
C23 Mo4 P4 135.85(10) . . ?
C23 Mo4 Mo3 98.46(11) . . ?
C24 Mo4 C22 58.16(15) . . ?
C24 Mo4 C23 35.03(15) . . ?
C24 Mo4 C26 58.70(15) . . ?
C24 Mo4 P3 105.04(11) . . ?
C24 Mo4 P4 149.15(10) . . ?
C24 Mo4 Mo3 133.24(12) . . ?
C25 Mo4 C22 58.47(15) . . ?
C25 Mo4 C23 58.78(14) . . ?
C25 Mo4 C24 35.66(14) . . ?
C25 Mo4 C26 35.31(15) . . ?
C25 Mo4 P3 140.69(11) . . ?
C25 Mo4 P4 163.60(11) . . ?
C25 Mo4 Mo3 142.76(11) . . ?
C26 Mo4 C22 34.95(14) . . ?
C26 Mo4 C23 58.34(14) . . ?
C26 Mo4 P3 140.73(11) . . ?
C26 Mo4 P4 151.52(11) . . ?
C26 Mo4 Mo3 108.59(11) . . ?
C27 Mo4 C22 146.13(15) . . ?
C27 Mo4 C23 118.72(15) . . ?
C27 Mo4 C24 88.71(16) . . ?
C27 Mo4 C25 91.01(15) . . ?
C27 Mo4 C26 123.49(16) . . ?
C27 Mo4 P3 88.34(11) . . ?
C27 Mo4 P4 75.20(11) . . ?
C27 Mo4 Mo3 126.19(11) . . ?
C28 Mo4 C22 111.57(15) . . ?
C28 Mo4 C23 144.43(15) . . ?
C28 Mo4 C24 132.25(16) . . ?
C28 Mo4 C25 97.15(16) . . ?
C28 Mo4 C26 86.68(15) . . ?
C28 Mo4 C27 84.49(16) . . ?
C28 Mo4 P3 121.87(12) . . ?
C28 Mo4 P4 73.08(12) . . ?
C28 Mo4 Mo3 86.01(12) . . ?
P3 Mo4 P4 49.45(3) . . ?
P3 Mo4 Mo3 53.90(2) . . ?
P4 Mo4 Mo3 51.42(2) . . ?
C42 Hg1 C29 175.21(14) . . ?
C35 Hg2 C30 174.76(13) . . ?
C36 Hg3 C41 173.80(14) . . ?
C60 Hg4 C47 175.57(14) . . ?
C53 Hg5 C48 174.14(14) . . ?
C54 Hg6 C59 174.19(14) . . ?
H65A C65 H65B 107.9 . . ?
Cl1 C65 H65A 109.2 . . ?
Cl1 C65 H65B 109.2 . . ?
Cl2 C65 H65A 109.2 . . ?
Cl2 C65 H65B 109.2 . . ?
Cl2 C65 Cl1 112.1(5) . . ?
H67A C67 H67B 108.0 . . ?
Cl5 C67 H67A 109.3 . . ?
Cl5 C67 H67B 109.3 . . ?
Cl5 C67 Cl6 111.6(14) . . ?
Cl6 C67 H67A 109.3 . . ?
Cl6 C67 H67B 109.3 . . ?
H66A C66 H66B 108.2 . . ?
Cl3 C66 H66A 109.7 . . ?
Cl3 C66 H66B 109.7 . . ?
Cl3 C66 Cl4 109.9(6) . . ?
Cl4 C66 H66A 109.7 . . ?
Cl4 C66 H66B 109.7 . . ?
H68A C68 H68B 108.4 . . ?
Cl7 C68 H68A 110.0 . . ?
Cl7 C68 H68B 110.0 . . ?
Cl7 C68 Cl8 108.5(14) . . ?
Cl8 C68 H68A 110.0 . . ?
Cl8 C68 H68B 110.0 . . ?

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 C2 C3 C4 0.4(4) . . . . ?
C1 C2 C3 Mo1 64.4(3) . . . . ?
C2 C1 C5 C4 0.9(4) . . . . ?
C2 C1 C5 Mo1 -62.7(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 Mo1 65.7(3) . . . . ?
C3 C4 C5 C1 -0.7(4) . . . . ?
C3 C4 C5 Mo1 65.0(3) . . . . ?
C5 C1 C2 C3 -0.8(4) . . . . ?
C5 C1 C2 Mo1 62.1(3) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C8 C9 C10 Mo2 62.9(3) . . . . ?
C9 C8 C12 C11 -0.3(4) . . . . ?
C9 C8 C12 Mo2 -65.8(3) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C9 C10 C11 Mo2 62.2(2) . . . . ?
C10 C11 C12 C8 0.4(4) . . . . ?
C10 C11 C12 Mo2 64.3(3) . . . . ?
C12 C8 C9 C10 0.1(4) . . . . ?
C12 C8 C9 Mo2 64.9(3) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C15 C16 C17 Mo3 62.7(3) . . . . ?
C16 C15 C19 C18 0.2(4) . . . . ?
C16 C15 C19 Mo3 -65.7(3) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C16 C17 C18 Mo3 62.9(3) . . . . ?
C17 C18 C19 C15 0.0(4) . . . . ?
C17 C18 C19 Mo3 65.2(3) . . . . ?
C19 C15 C16 C17 -0.3(4) . . . . ?
C19 C15 C16 Mo3 63.7(3) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C22 C23 C24 Mo4 -64.0(3) . . . . ?
C23 C22 C26 C25 -0.9(5) . . . . ?
C23 C22 C26 Mo4 63.0(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C23 C24 C25 Mo4 -66.0(3) . . . . ?
C24 C25 C26 C22 1.0(5) . . . . ?
C24 C25 C26 Mo4 -64.9(3) . . . . ?
C26 C22 C23 C24 0.4(4) . . . . ?
C26 C22 C23 Mo4 -61.9(3) . . . . ?
C29 C30 C31 C32 -1.1(6) . . . . ?
C29 C30 C31 F1 178.5(3) . . . . ?
C30 C29 C34 C33 1.1(6) . . . . ?
C30 C29 C34 F4 -179.5(3) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C30 C31 C32 F2 -178.5(4) . . . . ?
C31 C32 C33 C34 2.0(6) . . . . ?
C31 C32 C33 F3 -177.5(3) . . . . ?
C32 C33 C34 C29 -2.5(6) . . . . ?
C32 C33 C34 F4 178.1(3) . . . . ?
C34 C29 C30 C31 0.6(5) . . . . ?
C34 C29 C30 Hg2 179.3(3) . . . . ?
C35 C36 C37 C38 1.6(5) . . . . ?
C35 C36 C37 F5 179.7(3) . . . . ?
C36 C35 C40 C39 2.1(5) . . . . ?
C36 C35 C40 F8 -179.2(3) . . . . ?
C36 C37 C38 C39 -0.4(6) . . . . ?
C36 C37 C38 F6 178.7(3) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C37 C38 C39 F7 -179.9(3) . . . . ?
C38 C39 C40 C35 -0.9(6) . . . . ?
C38 C39 C40 F8 -179.7(3) . . . . ?
C40 C35 C36 C37 -2.4(5) . . . . ?
C40 C35 C36 Hg3 173.8(2) . . . . ?
C41 C42 C43 C44 0.7(6) . . . . ?
C41 C42 C43 F9 179.4(3) . . . . ?
C42 C41 C46 C45 0.5(5) . . . . ?
C42 C41 C46 F12 -178.9(3) . . . . ?
C42 C43 C44 C45 -0.8(6) . . . . ?
C42 C43 C44 F10 180.0(3) . . . . ?
C43 C44 C45 C46 0.7(6) . . . . ?
C43 C44 C45 F11 179.1(3) . . . . ?
C44 C45 C46 C41 -0.6(6) . . . . ?
C44 C45 C46 F12 178.8(3) . . . . ?
C46 C41 C42 C43 -0.5(5) . . . . ?
C46 C41 C42 Hg1 177.5(3) . . . . ?
C47 C48 C49 C50 -0.2(5) . . . . ?
C47 C48 C49 F13 -179.8(3) . . . . ?
C48 C47 C52 C51 -2.0(6) . . . . ?
C48 C47 C52 F16 177.7(3) . . . . ?
C48 C49 C50 C51 -0.6(6) . . . . ?
C48 C49 C50 F14 178.8(3) . . . . ?
C49 C50 C51 C52 0.2(6) . . . . ?
C49 C50 C51 F15 -178.3(3) . . . . ?
C50 C51 C52 C47 1.1(6) . . . . ?
C50 C51 C52 F16 -178.5(3) . . . . ?
C52 C47 C48 C49 1.5(5) . . . . ?
C52 C47 C48 Hg5 -175.5(3) . . . . ?
C53 C54 C55 C56 -0.4(6) . . . . ?
C53 C54 C55 F17 179.4(3) . . . . ?
C54 C53 C58 C57 0.0(6) . . . . ?
C54 C53 C58 F20 179.4(3) . . . . ?
C54 C55 C56 C57 0.8(6) . . . . ?
C54 C55 C56 F18 179.2(3) . . . . ?
C55 C56 C57 C58 -0.7(6) . . . . ?
C55 C56 C57 F19 178.4(3) . . . . ?
C56 C57 C58 C53 0.3(6) . . . . ?
C56 C57 C58 F20 -179.0(3) . . . . ?
C58 C53 C54 C55 0.0(5) . . . . ?
C58 C53 C54 Hg6 179.8(3) . . . . ?
C59 C60 C61 C62 0.9(6) . . . . ?
C59 C60 C61 F21 -178.3(3) . . . . ?
C60 C59 C64 C63 0.5(5) . . . . ?
C60 C59 C64 F24 -178.9(3) . . . . ?
C60 C61 C62 C63 -1.2(6) . . . . ?
C60 C61 C62 F22 178.6(3) . . . . ?
C61 C62 C63 C64 1.1(6) . . . . ?
C61 C62 C63 F23 -179.8(3) . . . . ?
C62 C63 C64 C59 -0.8(6) . . . . ?
C62 C63 C64 F24 178.6(3) . . . . ?
C64 C59 C60 C61 -0.5(5) . . . . ?
C64 C59 C60 Hg4 -175.8(3) . . . . ?
F1 C31 C32 C33 -179.9(3) . . . . ?
F1 C31 C32 F2 1.9(6) . . . . ?
F2 C32 C33 C34 -179.8(3) . . . . ?
F2 C32 C33 F3 0.8(6) . . . . ?
F3 C33 C34 C29 176.9(3) . . . . ?
F3 C33 C34 F4 -2.4(5) . . . . ?
F5 C37 C38 C39 -178.5(3) . . . . ?
F5 C37 C38 F6 0.5(5) . . . . ?
F6 C38 C39 C40 -179.1(3) . . . . ?
F6 C38 C39 F7 1.0(5) . . . . ?
F7 C39 C40 C35 179.0(3) . . . . ?
F7 C39 C40 F8 0.3(5) . . . . ?
F9 C43 C44 C45 -179.5(3) . . . . ?
F9 C43 C44 F10 1.2(6) . . . . ?
F10 C44 C45 C46 180.0(3) . . . . ?
F10 C44 C45 F11 -1.6(6) . . . . ?
F11 C45 C46 C41 -179.0(3) . . . . ?
F11 C45 C46 F12 0.4(6) . . . . ?
F13 C49 C50 C51 179.0(3) . . . . ?
F13 C49 C50 F14 -1.6(5) . . . . ?
F14 C50 C51 C52 -179.2(3) . . . . ?
F14 C50 C51 F15 2.3(6) . . . . ?
F15 C51 C52 C47 179.6(3) . . . . ?
F15 C51 C52 F16 -0.1(5) . . . . ?
F17 C55 C56 C57 -179.0(3) . . . . ?
F17 C55 C56 F18 -0.6(5) . . . . ?
F18 C56 C57 C58 -179.2(3) . . . . ?
F18 C56 C57 F19 0.0(6) . . . . ?
F19 C57 C58 C53 -178.8(3) . . . . ?
F19 C57 C58 F20 1.8(6) . . . . ?
F21 C61 C62 C63 178.0(3) . . . . ?
F21 C61 C62 F22 -2.2(5) . . . . ?
F22 C62 C63 C64 -178.7(3) . . . . ?
F22 C62 C63 F23 0.4(5) . . . . ?
F23 C63 C64 C59 -179.8(3) . . . . ?
F23 C63 C64 F24 -0.4(5) . . . . ?
Mo1 C1 C2 C3 -63.0(3) . . . . ?
Mo1 C1 C5 C4 63.6(3) . . . . ?
Mo1 C2 C3 C4 -64.0(3) . . . . ?
Mo1 C3 C4 C5 -65.5(3) . . . . ?
Mo1 C4 C5 C1 -65.7(3) . . . . ?
Mo2 C8 C9 C10 -64.8(3) . . . . ?
Mo2 C8 C12 C11 65.5(3) . . . . ?
Mo2 C9 C10 C11 -62.7(2) . . . . ?
Mo2 C10 C11 C12 -62.6(3) . . . . ?
Mo2 C11 C12 C8 -63.9(3) . . . . ?
Mo3 C15 C16 C17 -64.0(3) . . . . ?
Mo3 C15 C19 C18 65.9(3) . . . . ?
Mo3 C16 C17 C18 -62.3(3) . . . . ?
Mo3 C17 C18 C19 -63.1(3) . . . . ?
Mo3 C18 C19 C15 -65.3(3) . . . . ?
Mo4 C22 C23 C24 62.3(3) . . . . ?
Mo4 C22 C26 C25 -63.9(3) . . . . ?
Mo4 C23 C24 C25 64.2(3) . . . . ?
Mo4 C24 C25 C26 65.3(3) . . . . ?
Mo4 C25 C26 C22 65.9(3) . . . . ?
Hg1 C29 C30 C31 179.2(3) . . . . ?
Hg1 C29 C30 Hg2 -2.2(4) . . . . ?
Hg1 C29 C34 C33 -177.4(3) . . . . ?
Hg1 C29 C34 F4 2.0(5) . . . . ?
Hg1 C42 C43 C44 -177.4(3) . . . . ?
Hg1 C42 C43 F9 1.3(5) . . . . ?
Hg2 C30 C31 C32 -179.8(3) . . . . ?
Hg2 C30 C31 F1 -0.2(5) . . . . ?
Hg2 C35 C36 C37 179.6(3) . . . . ?
Hg2 C35 C36 Hg3 -4.2(4) . . . . ?
Hg2 C35 C40 C39 -179.9(3) . . . . ?
Hg2 C35 C40 F8 -1.1(4) . . . . ?
Hg3 C36 C37 C38 -174.6(3) . . . . ?
Hg3 C36 C37 F5 3.5(5) . . . . ?
Hg3 C41 C42 C43 -177.4(3) . . . . ?
Hg3 C41 C42 Hg1 0.6(4) . . . . ?
Hg3 C41 C46 C45 177.5(3) . . . . ?
Hg3 C41 C46 F12 -1.9(5) . . . . ?
Hg4 C47 C48 C49 176.3(3) . . . . ?
Hg4 C47 C48 Hg5 -0.7(4) . . . . ?
Hg4 C47 C52 C51 -176.9(3) . . . . ?
Hg4 C47 C52 F16 2.7(5) . . . . ?
Hg4 C60 C61 C62 176.4(3) . . . . ?
Hg4 C60 C61 F21 -2.8(5) . . . . ?
Hg5 C48 C49 C50 176.8(3) . . . . ?
Hg5 C48 C49 F13 -2.8(5) . . . . ?
Hg5 C53 C54 C55 176.9(3) . . . . ?
Hg5 C53 C54 Hg6 -3.3(4) . . . . ?
Hg5 C53 C58 C57 -176.9(3) . . . . ?
Hg5 C53 C58 F20 2.5(5) . . . . ?
Hg6 C54 C55 C56 179.8(3) . . . . ?
Hg6 C54 C55 F17 -0.4(5) . . . . ?
Hg6 C59 C60 C61 178.6(3) . . . . ?
Hg6 C59 C60 Hg4 3.2(4) . . . . ?
Hg6 C59 C64 C63 -178.6(3) . . . . ?
Hg6 C59 C64 F24 2.0(5) . . . . ?

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
0 0 32 0.0354 0.0027 -0.0004 32.0003 -0.8051 0.1602 0.5395
-16 3 19 0.0405 -15.9965 2.9950 18.9960 -0.7911 -0.5228 -0.2620
16 -2 -21 0.0434 15.9965 -1.9954 -20.9958 0.8208 0.5492 0.1923
1 -14 -18 0.0370 0.9965 -13.9936 -18.0030 0.7585 -0.5547 0.2306
-1 15 17 0.0187 -0.9964 14.9932 17.0033 -0.7541 0.5862 -0.2835
-1 1 -32 0.0571 -1.0025 0.9998 -32.0004 0.7687 -0.1692 -0.6052





# start Validation Reply Form
_vrf_PLAT431_abs                 
;
PROBLEM: Short Inter HL..A  Contact F5     ..  O7      ..       2.67 Ang.  
RESPONSE: This compound exhibits a very closely packed solid state structure.
The volume per non-H atom in this structure is only 16.4 ang^3. Therefore
there are some short intermolecular distances where no bonding interaction
is expected.
;
# end Validation Reply Form

_olex2_exptl_crystal_mounting_method 'mineral oil'
_olex2_submission_original_sample_id MF136
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abs2
_database_code_depnum_ccdc_archive 'CCDC 1486628'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_audit_creation_date             2015-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H10 As2 Mo2 O4, C18 F12 Hg3, C H2 Cl2'
_chemical_formula_sum            'C33 H12 As2 Cl2 F12 Hg3 Mo2 O4'
_chemical_formula_weight         1714.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         Hg3F12Cl2Mo2As2O4C33H12
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7941(3)
_cell_length_b                   13.4465(4)
_cell_length_c                   13.5405(5)
_cell_angle_alpha                60.580(3)
_cell_angle_beta                 71.346(3)
_cell_angle_gamma                69.203(2)
_cell_volume                     1866.34(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7610
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      29.4160
_cell_measurement_theta_min      3.1780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.952
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'crystallization from DCM.'
_exptl_crystal_size_max          0.0752
_exptl_crystal_size_mid          0.0363
_exptl_crystal_size_min          0.0218
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16291
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.655
_diffrn_reflns_theta_min         3.030
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9702
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    8.00   88.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2461   57.0000  -90.0000 160

#__ type_ start__ end____ width___ exp.time_
  2 omega   42.00   80.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2461 -130.0000 -155.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   88.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2461   77.0000   30.0000 198

#__ type_ start__ end____ width___ exp.time_
  4 omega  -18.00   89.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2461   19.0000 -150.0000 214

#__ type_ start__ end____ width___ exp.time_
  5 omega  -95.00  -70.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5586 -178.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega  -95.00  -45.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5586 -178.0000  120.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0299584000
_diffrn_orient_matrix_UB_12      0.0436253000
_diffrn_orient_matrix_UB_13      -0.0410660000
_diffrn_orient_matrix_UB_21      -0.0522633000
_diffrn_orient_matrix_UB_22      0.0427306000
_diffrn_orient_matrix_UB_23      -0.0093129000
_diffrn_orient_matrix_UB_31      0.0019296000
_diffrn_orient_matrix_UB_32      0.0127295000
_diffrn_orient_matrix_UB_33      0.0443019000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6482
_reflns_number_total             8975
_reflns_odcompleteness_completeness 98.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      0.823
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0099P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4668(4) 0.2356(4) 0.3976(4) 0.0212(12) Uani 1 1 d . . . . .
C2 C 0.5432(5) 0.0811(5) 0.2972(4) 0.0203(12) Uani 1 1 d . . . . .
C3 C 0.4630(4) 0.4258(4) 0.1617(4) 0.0220(12) Uani 1 1 d . . . . .
H3 H 0.4432 0.4735 0.1997 0.026 Uiso 1 1 calc R . . . .
C4 C 0.3915(5) 0.4201(4) 0.1042(4) 0.0250(13) Uani 1 1 d . . . . .
H4 H 0.3169 0.4632 0.0978 0.030 Uiso 1 1 calc R . . . .
C5 C 0.4534(4) 0.3378(4) 0.0589(4) 0.0216(12) Uani 1 1 d . . . . .
H5 H 0.4274 0.3166 0.0169 0.026 Uiso 1 1 calc R . . . .
C6 C 0.5627(5) 0.2929(4) 0.0884(4) 0.0234(13) Uani 1 1 d . . . . .
H6 H 0.6211 0.2367 0.0692 0.028 Uiso 1 1 calc R . . . .
C7 C 0.5678(4) 0.3480(4) 0.1517(4) 0.0179(12) Uani 1 1 d . . . . .
H7 H 0.6301 0.3348 0.1816 0.021 Uiso 1 1 calc R . . . .
C8 C 0.1965(4) 0.2833(5) 0.1447(4) 0.0230(13) Uani 1 1 d . . . . .
C9 C 0.1278(5) 0.1052(5) 0.3442(5) 0.0310(14) Uani 1 1 d . . . . .
C10 C 0.2634(5) 0.0328(5) 0.1483(4) 0.0255(13) Uani 1 1 d . . . . .
H10 H 0.1954 0.0501 0.1255 0.031 Uiso 1 1 calc R . . . .
C11 C 0.2955(5) -0.0553(5) 0.2563(5) 0.0307(15) Uani 1 1 d . . . . .
H11 H 0.2514 -0.1049 0.3164 0.037 Uiso 1 1 calc R . . . .
C12 C 0.4036(5) -0.0540(5) 0.2559(5) 0.0296(14) Uani 1 1 d . . . . .
H12 H 0.4448 -0.1026 0.3154 0.036 Uiso 1 1 calc R . . . .
C13 C 0.4397(5) 0.0338(4) 0.1492(4) 0.0240(13) Uani 1 1 d . . . . .
H13 H 0.5095 0.0528 0.1260 0.029 Uiso 1 1 calc R . . . .
C14 C 0.3530(5) 0.0883(5) 0.0831(4) 0.0255(13) Uani 1 1 d . . . . .
H14 H 0.3548 0.1499 0.0097 0.031 Uiso 1 1 calc R . . . .
C15 C 0.0628(4) 0.2031(4) 0.6560(4) 0.0200(12) Uani 1 1 d . . . . .
C16 C 0.1520(4) 0.2384(4) 0.6602(4) 0.0153(11) Uani 1 1 d . . . . .
C17 C 0.2026(4) 0.1735(5) 0.7565(4) 0.0195(12) Uani 1 1 d . . . . .
C18 C 0.1711(5) 0.0754(5) 0.8467(4) 0.0233(13) Uani 1 1 d . . . . .
C19 C 0.0834(5) 0.0404(5) 0.8431(4) 0.0270(14) Uani 1 1 d . . . . .
C20 C 0.0324(5) 0.1060(5) 0.7481(4) 0.0234(13) Uani 1 1 d . . . . .
C21 C 0.2621(4) 0.5242(4) 0.3789(4) 0.0172(12) Uani 1 1 d . . . . .
C22 C 0.2075(4) 0.5904(4) 0.2816(4) 0.0169(11) Uani 1 1 d . . . . .
C23 C 0.2481(4) 0.6854(4) 0.1932(4) 0.0182(12) Uani 1 1 d . . . . .
C24 C 0.3401(5) 0.7149(4) 0.1946(4) 0.0210(12) Uani 1 1 d . . . . .
C25 C 0.3926(4) 0.6515(4) 0.2894(4) 0.0210(12) Uani 1 1 d . . . . .
C26 C 0.3518(4) 0.5578(5) 0.3792(4) 0.0193(12) Uani 1 1 d . . . . .
C27 C -0.0721(4) 0.5005(4) 0.2827(4) 0.0172(12) Uani 1 1 d . . . . .
C28 C -0.1072(4) 0.4004(4) 0.3779(4) 0.0196(12) Uani 1 1 d . . . . .
C29 C -0.2070(4) 0.3796(4) 0.3844(4) 0.0185(12) Uani 1 1 d . . . . .
C30 C -0.2756(4) 0.4532(5) 0.3025(4) 0.0203(12) Uani 1 1 d . . . . .
C31 C -0.2436(4) 0.5508(5) 0.2107(4) 0.0203(12) Uani 1 1 d . . . . .
C32 C -0.1420(5) 0.5730(5) 0.2019(4) 0.0221(13) Uani 1 1 d . . . . .
C33 C 0.9201(6) 0.2402(5) 0.1771(6) 0.057(2) Uani 1 1 d . . . . .
H33A H 0.9510 0.2658 0.2152 0.068 Uiso 1 1 calc R . . . .
H33B H 0.9822 0.1885 0.1483 0.068 Uiso 1 1 calc R . . . .
O1 O 0.4849(3) 0.2377(3) 0.4738(3) 0.0332(10) Uani 1 1 d . . . . .
O2 O 0.6098(3) -0.0081(3) 0.3124(3) 0.0338(10) Uani 1 1 d . . . . .
O3 O 0.1470(3) 0.3712(3) 0.0828(3) 0.0332(10) Uani 1 1 d . . . . .
O4 O 0.0406(4) 0.0913(4) 0.3991(3) 0.0458(12) Uani 1 1 d . . . . .
F1 F 0.2910(3) 0.2036(3) 0.7628(2) 0.0281(8) Uani 1 1 d . . . . .
F2 F 0.2254(3) 0.0114(3) 0.9373(2) 0.0381(9) Uani 1 1 d . . . . .
F3 F 0.0539(3) -0.0578(3) 0.9285(2) 0.0401(9) Uani 1 1 d . . . . .
F4 F -0.0543(3) 0.0685(3) 0.7477(2) 0.0348(8) Uani 1 1 d . . . . .
F5 F 0.1981(3) 0.7521(2) 0.0984(2) 0.0268(7) Uani 1 1 d . . . . .
F6 F 0.3806(3) 0.8051(2) 0.1038(2) 0.0274(8) Uani 1 1 d . . . . .
F7 F 0.4820(2) 0.6792(3) 0.2923(2) 0.0280(8) Uani 1 1 d . . . . .
F8 F 0.4044(2) 0.4971(2) 0.4728(2) 0.0254(7) Uani 1 1 d . . . . .
F9 F -0.2441(3) 0.2873(3) 0.4755(2) 0.0277(8) Uani 1 1 d . . . . .
F10 F -0.3740(2) 0.4324(3) 0.3108(2) 0.0280(8) Uani 1 1 d . . . . .
F11 F -0.3098(3) 0.6231(3) 0.1316(2) 0.0313(8) Uani 1 1 d . . . . .
F12 F -0.1138(3) 0.6703(2) 0.1115(2) 0.0257(7) Uani 1 1 d . . . . .
Cl1 Cl 0.86390(14) 0.36268(15) 0.06101(14) 0.0507(5) Uani 1 1 d . . . . .
Cl2 Cl 0.81901(15) 0.16051(14) 0.27872(15) 0.0512(5) Uani 1 1 d . . . . .
As1 As 0.22609(5) 0.26835(5) 0.34479(4) 0.02021(12) Uani 1 1 d . . . . .
As2 As 0.32966(5) 0.07798(5) 0.43582(4) 0.02228(13) Uani 1 1 d . . . . .
Mo1 Mo 0.43753(4) 0.23729(4) 0.26098(4) 0.01591(10) Uani 1 1 d . . . . .
Mo2 Mo 0.27730(4) 0.12556(4) 0.24593(4) 0.01823(10) Uani 1 1 d . . . . .
Hg1 Hg -0.01940(2) 0.29398(2) 0.51545(2) 0.01917(5) Uani 1 1 d . . . . .
Hg2 Hg 0.21254(2) 0.37923(2) 0.52183(2) 0.01811(5) Uani 1 1 d . . . . .
Hg3 Hg 0.07045(2) 0.54856(2) 0.27254(2) 0.01836(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.143(5) . ?
C1 Mo1 1.989(5) . ?
C2 O2 1.163(6) . ?
C2 Mo1 1.968(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.419(7) . ?
C3 C7 1.392(7) . ?
C3 Mo1 2.302(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(7) . ?
C4 Mo1 2.354(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.414(7) . ?
C5 Mo1 2.359(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(6) . ?
C6 Mo1 2.308(5) . ?
C7 H7 0.9300 . ?
C7 Mo1 2.282(5) . ?
C8 O3 1.155(6) . ?
C8 Mo2 1.985(5) . ?
C9 O4 1.146(6) . ?
C9 Mo2 1.972(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.431(7) . ?
C10 C14 1.401(7) . ?
C10 Mo2 2.294(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(8) . ?
C11 Mo2 2.296(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.408(7) . ?
C12 Mo2 2.347(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.408(7) . ?
C13 Mo2 2.363(5) . ?
C14 H14 0.9300 . ?
C14 Mo2 2.329(5) . ?
C15 C16 1.408(7) . ?
C15 C20 1.365(7) . ?
C15 Hg1 2.075(5) . ?
C16 C17 1.379(6) . ?
C16 Hg2 2.079(5) . ?
C17 C18 1.368(7) . ?
C17 F1 1.369(5) . ?
C18 C19 1.384(7) . ?
C18 F2 1.346(5) . ?
C19 C20 1.369(7) . ?
C19 F3 1.341(6) . ?
C20 F4 1.374(6) . ?
C21 C22 1.418(6) . ?
C21 C26 1.376(7) . ?
C21 Hg2 2.082(5) . ?
C22 C23 1.380(6) . ?
C22 Hg3 2.077(5) . ?
C23 C24 1.377(7) . ?
C23 F5 1.360(5) . ?
C24 C25 1.377(7) . ?
C24 F6 1.351(5) . ?
C25 C26 1.375(7) . ?
C25 F7 1.341(5) . ?
C26 F8 1.365(5) . ?
C27 C28 1.425(7) . ?
C27 C32 1.381(6) . ?
C27 Hg3 2.086(5) . ?
C28 C29 1.369(7) . ?
C28 Hg1 2.087(5) . ?
C29 C30 1.381(7) . ?
C29 F9 1.352(5) . ?
C30 C31 1.374(7) . ?
C30 F10 1.343(5) . ?
C31 C32 1.391(7) . ?
C31 F11 1.335(5) . ?
C32 F12 1.349(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 Cl1 1.744(6) . ?
C33 Cl2 1.764(6) . ?
As1 As2 2.3160(8) . ?
As1 Mo1 2.5456(7) . ?
As1 Mo2 2.6416(7) . ?
As2 Mo1 2.6693(7) . ?
As2 Mo2 2.5788(7) . ?
Mo1 Mo2 3.0425(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mo1 177.8(5) . . ?
O2 C2 Mo1 175.9(5) . . ?
C4 C3 H3 125.7 . . ?
C4 C3 Mo1 74.3(3) . . ?
C7 C3 H3 125.7 . . ?
C7 C3 C4 108.5(5) . . ?
C7 C3 Mo1 71.5(3) . . ?
Mo1 C3 H3 120.2 . . ?
C3 C4 H4 126.2 . . ?
C3 C4 Mo1 70.3(3) . . ?
C5 C4 C3 107.7(5) . . ?
C5 C4 H4 126.2 . . ?
C5 C4 Mo1 72.9(3) . . ?
Mo1 C4 H4 122.4 . . ?
C4 C5 H5 126.1 . . ?
C4 C5 C6 107.7(4) . . ?
C4 C5 Mo1 72.5(3) . . ?
C6 C5 H5 126.1 . . ?
C6 C5 Mo1 70.4(3) . . ?
Mo1 C5 H5 122.6 . . ?
C5 C6 H6 125.9 . . ?
C5 C6 Mo1 74.3(3) . . ?
C7 C6 C5 108.2(5) . . ?
C7 C6 H6 125.9 . . ?
C7 C6 Mo1 71.1(3) . . ?
Mo1 C6 H6 120.4 . . ?
C3 C7 C6 107.8(5) . . ?
C3 C7 H7 126.1 . . ?
C3 C7 Mo1 73.1(3) . . ?
C6 C7 H7 126.1 . . ?
C6 C7 Mo1 73.1(3) . . ?
Mo1 C7 H7 119.5 . . ?
O3 C8 Mo2 175.1(5) . . ?
O4 C9 Mo2 177.4(5) . . ?
C11 C10 H10 126.2 . . ?
C11 C10 Mo2 71.9(3) . . ?
C14 C10 H10 126.2 . . ?
C14 C10 C11 107.6(5) . . ?
C14 C10 Mo2 73.7(3) . . ?
Mo2 C10 H10 120.0 . . ?
C10 C11 H11 125.9 . . ?
C10 C11 Mo2 71.8(3) . . ?
C12 C11 C10 108.2(5) . . ?
C12 C11 H11 125.9 . . ?
C12 C11 Mo2 74.6(3) . . ?
Mo2 C11 H11 119.5 . . ?
C11 C12 H12 126.1 . . ?
C11 C12 C13 107.7(5) . . ?
C11 C12 Mo2 70.6(3) . . ?
C13 C12 H12 126.1 . . ?
C13 C12 Mo2 73.2(3) . . ?
Mo2 C12 H12 121.8 . . ?
C12 C13 H13 125.6 . . ?
C12 C13 Mo2 72.0(3) . . ?
C14 C13 C12 108.9(5) . . ?
C14 C13 H13 125.6 . . ?
C14 C13 Mo2 71.2(3) . . ?
Mo2 C13 H13 122.8 . . ?
C10 C14 C13 107.5(5) . . ?
C10 C14 H14 126.3 . . ?
C10 C14 Mo2 71.0(3) . . ?
C13 C14 H14 126.3 . . ?
C13 C14 Mo2 73.9(3) . . ?
Mo2 C14 H14 120.6 . . ?
C16 C15 Hg1 121.7(4) . . ?
C20 C15 C16 117.5(5) . . ?
C20 C15 Hg1 120.8(4) . . ?
C15 C16 Hg2 121.3(3) . . ?
C17 C16 C15 118.3(5) . . ?
C17 C16 Hg2 120.4(4) . . ?
C18 C17 C16 122.8(5) . . ?
C18 C17 F1 117.1(5) . . ?
F1 C17 C16 120.0(5) . . ?
C17 C18 C19 119.2(5) . . ?
F2 C18 C17 121.2(5) . . ?
F2 C18 C19 119.6(5) . . ?
C20 C19 C18 117.9(5) . . ?
F3 C19 C18 120.2(5) . . ?
F3 C19 C20 121.8(5) . . ?
C15 C20 C19 124.4(5) . . ?
C15 C20 F4 119.4(5) . . ?
C19 C20 F4 116.2(5) . . ?
C22 C21 Hg2 123.2(4) . . ?
C26 C21 C22 118.4(5) . . ?
C26 C21 Hg2 118.4(4) . . ?
C21 C22 Hg3 121.7(4) . . ?
C23 C22 C21 117.3(5) . . ?
C23 C22 Hg3 121.0(4) . . ?
C24 C23 C22 122.9(5) . . ?
F5 C23 C22 119.5(4) . . ?
F5 C23 C24 117.6(4) . . ?
C23 C24 C25 119.9(5) . . ?
F6 C24 C23 121.0(5) . . ?
F6 C24 C25 119.1(5) . . ?
C26 C25 C24 117.9(5) . . ?
F7 C25 C24 120.6(5) . . ?
F7 C25 C26 121.5(5) . . ?
C25 C26 C21 123.6(5) . . ?
F8 C26 C21 119.6(5) . . ?
F8 C26 C25 116.8(5) . . ?
C28 C27 Hg3 121.9(4) . . ?
C32 C27 C28 117.9(5) . . ?
C32 C27 Hg3 119.9(4) . . ?
C27 C28 Hg1 121.9(4) . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 Hg1 118.9(4) . . ?
C28 C29 C30 122.2(5) . . ?
F9 C29 C28 120.2(5) . . ?
F9 C29 C30 117.5(4) . . ?
C31 C30 C29 119.6(5) . . ?
F10 C30 C29 121.5(5) . . ?
F10 C30 C31 118.9(5) . . ?
C30 C31 C32 119.1(5) . . ?
F11 C31 C30 120.1(5) . . ?
F11 C31 C32 120.8(5) . . ?
C27 C32 C31 122.3(5) . . ?
F12 C32 C27 120.2(5) . . ?
F12 C32 C31 117.6(5) . . ?
H33A C33 H33B 107.8 . . ?
Cl1 C33 H33A 109.0 . . ?
Cl1 C33 H33B 109.0 . . ?
Cl1 C33 Cl2 113.1(4) . . ?
Cl2 C33 H33A 109.0 . . ?
Cl2 C33 H33B 109.0 . . ?
As2 As1 Mo1 66.41(2) . . ?
As2 As1 Mo2 62.28(2) . . ?
Mo1 As1 Mo2 71.796(19) . . ?
As1 As2 Mo1 60.92(2) . . ?
As1 As2 Mo2 65.06(2) . . ?
Mo2 As2 Mo1 70.838(19) . . ?
C1 Mo1 C3 86.71(19) . . ?
C1 Mo1 C4 118.25(19) . . ?
C1 Mo1 C5 143.82(19) . . ?
C1 Mo1 C6 119.79(19) . . ?
C1 Mo1 C7 87.25(19) . . ?
C1 Mo1 As1 89.37(15) . . ?
C1 Mo1 As2 77.70(15) . . ?
C1 Mo1 Mo2 130.04(15) . . ?
C2 Mo1 C1 88.3(2) . . ?
C2 Mo1 C3 133.2(2) . . ?
C2 Mo1 C4 141.16(19) . . ?
C2 Mo1 C5 107.69(19) . . ?
C2 Mo1 C6 84.4(2) . . ?
C2 Mo1 C7 98.0(2) . . ?
C2 Mo1 As1 123.47(15) . . ?
C2 Mo1 As2 71.77(15) . . ?
C2 Mo1 Mo2 84.92(15) . . ?
C3 Mo1 C4 35.47(16) . . ?
C3 Mo1 C5 58.49(17) . . ?
C3 Mo1 C6 58.81(18) . . ?
C3 Mo1 As1 102.98(13) . . ?
C3 Mo1 As2 150.54(13) . . ?
C3 Mo1 Mo2 131.32(13) . . ?
C4 Mo1 C5 34.60(16) . . ?
C4 Mo1 As1 86.93(13) . . ?
C4 Mo1 As2 137.75(13) . . ?
C4 Mo1 Mo2 96.23(12) . . ?
C5 Mo1 As1 106.70(13) . . ?
C5 Mo1 As2 137.73(12) . . ?
C5 Mo1 Mo2 84.54(12) . . ?
C6 Mo1 C4 58.38(18) . . ?
C6 Mo1 C5 35.26(17) . . ?
C6 Mo1 As1 141.73(13) . . ?
C6 Mo1 As2 150.40(13) . . ?
C6 Mo1 Mo2 108.70(13) . . ?
C7 Mo1 C3 35.35(17) . . ?
C7 Mo1 C4 58.95(18) . . ?
C7 Mo1 C5 59.04(17) . . ?
C7 Mo1 C6 35.76(16) . . ?
C7 Mo1 As1 138.32(12) . . ?
C7 Mo1 As2 161.83(13) . . ?
C7 Mo1 Mo2 142.71(12) . . ?
As1 Mo1 As2 52.669(19) . . ?
As1 Mo1 Mo2 55.568(17) . . ?
As2 Mo1 Mo2 53.191(16) . . ?
C8 Mo2 C10 94.40(19) . . ?
C8 Mo2 C11 129.3(2) . . ?
C8 Mo2 C12 145.98(19) . . ?
C8 Mo2 C13 114.76(19) . . ?
C8 Mo2 C14 87.3(2) . . ?
C8 Mo2 As1 71.48(14) . . ?
C8 Mo2 As2 124.07(14) . . ?
C8 Mo2 Mo1 89.84(14) . . ?
C9 Mo2 C8 87.0(2) . . ?
C9 Mo2 C10 91.5(2) . . ?
C9 Mo2 C11 84.4(2) . . ?
C9 Mo2 C12 112.3(2) . . ?
C9 Mo2 C13 142.4(2) . . ?
C9 Mo2 C14 125.6(2) . . ?
C9 Mo2 As1 76.16(16) . . ?
C9 Mo2 As2 82.85(16) . . ?
C9 Mo2 Mo1 126.60(16) . . ?
C10 Mo2 C11 36.33(17) . . ?
C10 Mo2 C12 58.94(19) . . ?
C10 Mo2 C13 58.18(19) . . ?
C10 Mo2 C14 35.28(17) . . ?
C10 Mo2 As1 161.44(14) . . ?
C10 Mo2 As2 140.52(13) . . ?
C10 Mo2 Mo1 141.86(14) . . ?
C11 Mo2 C12 34.76(19) . . ?
C11 Mo2 C13 57.96(19) . . ?
C11 Mo2 C14 59.24(19) . . ?
C11 Mo2 As1 151.02(14) . . ?
C11 Mo2 As2 104.21(14) . . ?
C11 Mo2 Mo1 133.72(15) . . ?
C12 Mo2 C13 34.77(17) . . ?
C12 Mo2 As1 138.57(13) . . ?
C12 Mo2 As2 87.18(13) . . ?
C12 Mo2 Mo1 99.13(14) . . ?
C13 Mo2 As1 138.33(13) . . ?
C13 Mo2 As2 105.92(13) . . ?
C13 Mo2 Mo1 85.72(13) . . ?
C14 Mo2 C12 58.65(18) . . ?
C14 Mo2 C13 34.91(17) . . ?
C14 Mo2 As1 149.53(13) . . ?
C14 Mo2 As2 140.80(14) . . ?
C14 Mo2 Mo1 107.44(13) . . ?
As1 Mo2 Mo1 52.637(16) . . ?
As2 Mo2 As1 52.657(19) . . ?
As2 Mo2 Mo1 55.970(17) . . ?
C15 Hg1 C28 174.06(19) . . ?
C16 Hg2 C21 175.82(19) . . ?
C22 Hg3 C27 173.77(18) . . ?

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
C3 C4 C5 C6 0.0(6) . . . . ?
C3 C4 C5 Mo1 62.0(3) . . . . ?
C4 C3 C7 C6 -0.2(6) . . . . ?
C4 C3 C7 Mo1 -65.6(3) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C4 C5 C6 Mo1 63.3(3) . . . . ?
C5 C6 C7 C3 0.2(6) . . . . ?
C5 C6 C7 Mo1 65.6(3) . . . . ?
C7 C3 C4 C5 0.1(6) . . . . ?
C7 C3 C4 Mo1 63.8(3) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C10 C11 C12 Mo2 64.4(4) . . . . ?
C11 C10 C14 C13 1.0(6) . . . . ?
C11 C10 C14 Mo2 -64.4(3) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C11 C12 C13 Mo2 62.6(4) . . . . ?
C12 C13 C14 C10 -1.0(6) . . . . ?
C12 C13 C14 Mo2 62.5(4) . . . . ?
C14 C10 C11 C12 -0.7(6) . . . . ?
C14 C10 C11 Mo2 65.6(4) . . . . ?
C15 C16 C17 C18 1.3(8) . . . . ?
C15 C16 C17 F1 178.7(4) . . . . ?
C16 C15 C20 C19 -0.7(8) . . . . ?
C16 C15 C20 F4 179.9(4) . . . . ?
C16 C17 C18 C19 -1.4(8) . . . . ?
C16 C17 C18 F2 177.3(5) . . . . ?
C17 C18 C19 C20 0.4(8) . . . . ?
C17 C18 C19 F3 177.5(5) . . . . ?
C18 C19 C20 C15 0.6(9) . . . . ?
C18 C19 C20 F4 -180.0(5) . . . . ?
C20 C15 C16 C17 -0.3(7) . . . . ?
C20 C15 C16 Hg2 176.6(4) . . . . ?
C21 C22 C23 C24 2.1(8) . . . . ?
C21 C22 C23 F5 -179.6(4) . . . . ?
C22 C21 C26 C25 -0.9(8) . . . . ?
C22 C21 C26 F8 178.6(4) . . . . ?
C22 C23 C24 C25 -2.8(8) . . . . ?
C22 C23 C24 F6 176.7(4) . . . . ?
C23 C24 C25 C26 1.6(8) . . . . ?
C23 C24 C25 F7 -179.8(5) . . . . ?
C24 C25 C26 C21 0.3(8) . . . . ?
C24 C25 C26 F8 -179.3(4) . . . . ?
C26 C21 C22 C23 -0.3(7) . . . . ?
C26 C21 C22 Hg3 -179.5(4) . . . . ?
C27 C28 C29 C30 -0.9(8) . . . . ?
C27 C28 C29 F9 -178.0(4) . . . . ?
C28 C27 C32 C31 -0.4(8) . . . . ?
C28 C27 C32 F12 178.6(4) . . . . ?
C28 C29 C30 C31 0.3(8) . . . . ?
C28 C29 C30 F10 -179.1(4) . . . . ?
C29 C30 C31 C32 0.3(8) . . . . ?
C29 C30 C31 F11 -179.4(4) . . . . ?
C30 C31 C32 C27 -0.2(8) . . . . ?
C30 C31 C32 F12 -179.2(4) . . . . ?
C32 C27 C28 C29 0.9(7) . . . . ?
C32 C27 C28 Hg1 -173.1(4) . . . . ?
F1 C17 C18 C19 -178.9(5) . . . . ?
F1 C17 C18 F2 -0.2(7) . . . . ?
F2 C18 C19 C20 -178.3(5) . . . . ?
F2 C18 C19 F3 -1.2(8) . . . . ?
F3 C19 C20 C15 -176.5(5) . . . . ?
F3 C19 C20 F4 2.9(8) . . . . ?
F5 C23 C24 C25 178.9(4) . . . . ?
F5 C23 C24 F6 -1.5(7) . . . . ?
F6 C24 C25 C26 -178.0(4) . . . . ?
F6 C24 C25 F7 0.6(7) . . . . ?
F7 C25 C26 C21 -178.3(5) . . . . ?
F7 C25 C26 F8 2.1(7) . . . . ?
F9 C29 C30 C31 177.5(4) . . . . ?
F9 C29 C30 F10 -1.9(7) . . . . ?
F10 C30 C31 C32 179.7(4) . . . . ?
F10 C30 C31 F11 0.0(7) . . . . ?
F11 C31 C32 C27 179.5(4) . . . . ?
F11 C31 C32 F12 0.5(7) . . . . ?
Mo1 C3 C4 C5 -63.7(3) . . . . ?
Mo1 C3 C7 C6 65.4(3) . . . . ?
Mo1 C4 C5 C6 -62.0(3) . . . . ?
Mo1 C5 C6 C7 -63.5(3) . . . . ?
Mo1 C6 C7 C3 -65.4(3) . . . . ?
Mo2 C10 C11 C12 -66.3(4) . . . . ?
Mo2 C10 C14 C13 65.4(3) . . . . ?
Mo2 C11 C12 C13 -64.3(4) . . . . ?
Mo2 C12 C13 C14 -62.0(4) . . . . ?
Mo2 C13 C14 C10 -63.5(4) . . . . ?
Hg1 C15 C16 C17 -180.0(3) . . . . ?
Hg1 C15 C16 Hg2 -3.1(6) . . . . ?
Hg1 C15 C20 C19 179.0(4) . . . . ?
Hg1 C15 C20 F4 -0.4(7) . . . . ?
Hg1 C28 C29 C30 173.3(4) . . . . ?
Hg1 C28 C29 F9 -3.8(7) . . . . ?
Hg2 C16 C17 C18 -175.6(4) . . . . ?
Hg2 C16 C17 F1 1.9(6) . . . . ?
Hg2 C21 C22 C23 179.3(3) . . . . ?
Hg2 C21 C22 Hg3 0.1(6) . . . . ?
Hg2 C21 C26 C25 179.5(4) . . . . ?
Hg2 C21 C26 F8 -1.0(6) . . . . ?
Hg3 C22 C23 C24 -178.6(4) . . . . ?
Hg3 C22 C23 F5 -0.4(6) . . . . ?
Hg3 C27 C28 C29 174.3(4) . . . . ?
Hg3 C27 C28 Hg1 0.3(6) . . . . ?
Hg3 C27 C32 C31 -173.9(4) . . . . ?
Hg3 C27 C32 F12 5.0(6) . . . . ?

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
9 11 19 0.0275 9.0056 11.3070 18.6365 -0.0023 -0.1611 0.9869
2 17 1 0.0219 1.5269 16.7825 1.1101 0.7323 0.6270 0.2658
15 -5 1 0.0106 14.6148 -4.9171 0.9814 0.1830 -0.9831 0.0091
-1 -16 0 0.0010 -1.0621 -16.1719 0.1691 -0.7443 -0.6371 -0.2004
-16 1 0 0.0014 -16.3719 0.6054 0.3356 -0.4778 0.8784 -0.0090
-9 -11 -19 0.0341 -9.0500 -11.2690 -18.6309 0.0024 0.1650 -0.9863



# start Validation Reply Form
_vrf_PLAT430_abs2                
;
PROBLEM: Short Inter D...A Contact  O4     ..  O4      ..       2.83 Ang.  
RESPONSE: This compound exhibits a very closely packed solid state structure.
The volume per non-H atom in this structure is only 16.1 ang^3. Therefore
there are some short intermolecular distances where no bonding interaction
is expected.
;
# end Validation Reply Form

_olex2_exptl_crystal_mounting_method 'mineral oil'
_olex2_submission_original_sample_id MF185
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abs2
_database_code_depnum_ccdc_archive 'CCDC 1486629'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_audit_creation_date             2015-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H10 Mo2 O4 Sb2, C18 F12 Hg3, C H2 Cl2'
_chemical_formula_sum            'C33 H12 Cl2 F12 Hg3 Mo2 O4 Sb2'
_chemical_formula_weight         1808.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         Hg3F12Cl2Mo2Sb2O4C33H12
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4435(3)
_cell_length_b                   13.3321(3)
_cell_length_c                   14.0134(4)
_cell_angle_alpha                81.649(2)
_cell_angle_beta                 71.018(2)
_cell_angle_gamma                63.354(2)
_cell_volume                     1964.90(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7051
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      28.7690
_cell_measurement_theta_min      3.1030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.877
_exptl_absorpt_correction_T_max  0.621
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Crystallization from DCM.'
_exptl_crystal_size_max          0.1217
_exptl_crystal_size_mid          0.0843
_exptl_crystal_size_min          0.0394
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19426
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.787
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00    8.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.8018  -57.0000  120.0000 188

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   81.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955   77.0000   30.0000 192

#__ type_ start__ end____ width___ exp.time_
  3 omega   60.00   88.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955   57.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega   57.00   82.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955  178.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega  -38.00  -12.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955  -57.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega  -64.00   41.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955  -77.0000  -90.0000 210

#__ type_ start__ end____ width___ exp.time_
  7 omega  -14.00   11.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955   57.0000 -180.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0345794000
_diffrn_orient_matrix_UB_12      -0.0572804000
_diffrn_orient_matrix_UB_13      0.0103568000
_diffrn_orient_matrix_UB_21      -0.0154320000
_diffrn_orient_matrix_UB_22      -0.0161788000
_diffrn_orient_matrix_UB_23      -0.0379481000
_diffrn_orient_matrix_UB_31      0.0549412000
_diffrn_orient_matrix_UB_32      0.0005045000
_diffrn_orient_matrix_UB_33      -0.0362996000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5727
_reflns_number_total             8644
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.144
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8644
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      0.814
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0482
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C33-Cl1 \\sim C33-Cl2 \\sim C34-Cl3 \\sim C34-Cl4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: C33(0.62) H33A(0.62) H33B(0.62) Cl1(0.62) Cl2(0.62) C34(0.38)
 H34A(0.38) H34B(0.38) Cl3(0.38) Cl4(0.38)
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1516(6) 0.1098(6) 0.4399(5) 0.0362(16) Uani 1 1 d . . . . .
C2 C 0.0265(7) 0.0957(6) 0.3141(4) 0.0394(17) Uani 1 1 d . . . . .
C3 C 0.2735(6) -0.1336(5) 0.4242(5) 0.0439(18) Uani 1 1 d . . . . .
H3 H 0.2870 -0.1254 0.4835 0.053 Uiso 1 1 calc R . . . .
C4 C 0.1580(6) -0.1207(5) 0.4127(5) 0.0419(18) Uani 1 1 d . . . . .
H4 H 0.0825 -0.1029 0.4639 0.050 Uiso 1 1 calc R . . . .
C5 C 0.1774(6) -0.1395(5) 0.3112(5) 0.0450(18) Uani 1 1 d . . . . .
H5 H 0.1173 -0.1358 0.2834 0.054 Uiso 1 1 calc R . . . .
C6 C 0.3063(6) -0.1653(5) 0.2583(5) 0.0389(17) Uani 1 1 d . . . . .
H6 H 0.3452 -0.1817 0.1899 0.047 Uiso 1 1 calc R . . . .
C7 C 0.3634(6) -0.1613(5) 0.3279(5) 0.0425(18) Uani 1 1 d . . . . .
H7 H 0.4472 -0.1748 0.3132 0.051 Uiso 1 1 calc R . . . .
C8 C 0.5157(6) -0.0499(6) 0.1645(4) 0.0369(17) Uani 1 1 d . . . . .
C9 C 0.4708(6) 0.1669(6) 0.1037(5) 0.0417(17) Uani 1 1 d . . . . .
C10 C 0.4842(7) 0.2029(7) 0.2978(6) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.4822 0.2702 0.2672 0.070 Uiso 1 1 calc R . . . .
C11 C 0.3886(7) 0.1890(8) 0.3780(6) 0.062(2) Uani 1 1 d . . . . .
H11 H 0.3113 0.2463 0.4093 0.074 Uiso 1 1 calc R . . . .
C12 C 0.4280(7) 0.0761(8) 0.4029(5) 0.054(2) Uani 1 1 d . . . . .
H12 H 0.3830 0.0452 0.4546 0.064 Uiso 1 1 calc R . . . .
C13 C 0.5493(6) 0.0160(7) 0.3356(5) 0.0480(19) Uani 1 1 d . . . . .
H13 H 0.5965 -0.0614 0.3341 0.058 Uiso 1 1 calc R . . . .
C14 C 0.5852(7) 0.0935(7) 0.2723(5) 0.051(2) Uani 1 1 d . . . . .
H14 H 0.6614 0.0770 0.2222 0.061 Uiso 1 1 calc R . . . .
C15 C -0.1682(6) 0.5340(6) 0.2865(5) 0.0452(19) Uani 1 1 d . . . . .
C16 C -0.2207(6) 0.4616(5) 0.2766(4) 0.0381(17) Uani 1 1 d . . . . .
C17 C -0.3426(7) 0.4846(6) 0.3331(5) 0.0424(18) Uani 1 1 d . . . . .
C18 C -0.4163(8) 0.5764(6) 0.3964(5) 0.052(2) Uani 1 1 d . . . . .
C19 C -0.3663(9) 0.6447(6) 0.4062(5) 0.056(2) Uani 1 1 d . . . . .
C20 C -0.2446(9) 0.6234(6) 0.3534(5) 0.049(2) Uani 1 1 d . . . . .
C21 C -0.0424(6) 0.2316(5) 0.0443(4) 0.0307(15) Uani 1 1 d . . . . .
C22 C 0.0644(6) 0.2320(5) -0.0323(4) 0.0312(15) Uani 1 1 d . . . . .
C23 C 0.1038(6) 0.1696(5) -0.1180(4) 0.0346(16) Uani 1 1 d . . . . .
C24 C 0.0436(6) 0.1121(6) -0.1330(5) 0.0422(17) Uani 1 1 d . . . . .
C25 C -0.0628(7) 0.1152(6) -0.0585(5) 0.0412(17) Uani 1 1 d . . . . .
C26 C -0.1028(6) 0.1727(5) 0.0282(5) 0.0382(16) Uani 1 1 d . . . . .
C27 C 0.2306(7) 0.4287(6) 0.0019(6) 0.0452(19) Uani 1 1 d . . . . .
C28 C 0.1713(7) 0.5016(6) 0.0853(5) 0.048(2) Uani 1 1 d . . . . .
C29 C 0.2224(8) 0.5742(6) 0.0911(7) 0.058(2) Uani 1 1 d . . . . .
C30 C 0.3251(9) 0.5780(7) 0.0156(9) 0.071(3) Uani 1 1 d . . . . .
C31 C 0.3843(8) 0.5054(8) -0.0657(8) 0.067(3) Uani 1 1 d . . . . .
C32 C 0.3370(7) 0.4319(7) -0.0715(6) 0.051(2) Uani 1 1 d . . . . .
O1 O 0.1228(4) 0.1541(4) 0.5159(3) 0.0530(13) Uani 1 1 d . . . . .
O2 O -0.0780(5) 0.1348(4) 0.3156(3) 0.0511(13) Uani 1 1 d . . . . .
O3 O 0.5806(4) -0.1366(4) 0.1271(3) 0.0409(12) Uani 1 1 d . . . . .
O4 O 0.5066(4) 0.2079(4) 0.0306(3) 0.0545(14) Uani 1 1 d . . . . .
F1 F -0.3942(4) 0.4175(3) 0.3243(3) 0.0569(11) Uani 1 1 d . . . . .
F2 F -0.5370(4) 0.5984(3) 0.4463(3) 0.0648(13) Uani 1 1 d . . . . .
F3 F -0.4393(4) 0.7341(4) 0.4675(3) 0.0807(15) Uani 1 1 d . . . . .
F4 F -0.1985(5) 0.6934(4) 0.3665(3) 0.0752(14) Uani 1 1 d . . . . .
F5 F 0.2069(3) 0.1671(3) -0.1945(2) 0.0545(11) Uani 1 1 d . . . . .
F6 F 0.0835(4) 0.0554(4) -0.2187(3) 0.0633(12) Uani 1 1 d . . . . .
F7 F -0.1244(4) 0.0602(3) -0.0721(3) 0.0580(11) Uani 1 1 d . . . . .
F8 F -0.2086(3) 0.1760(3) 0.0994(3) 0.0477(10) Uani 1 1 d . . . . .
F9 F 0.1677(5) 0.6469(4) 0.1676(4) 0.0780(15) Uani 1 1 d . . . . .
F10 F 0.3688(4) 0.6525(4) 0.0223(4) 0.0975(19) Uani 1 1 d . . . . .
F11 F 0.4842(4) 0.5088(4) -0.1374(4) 0.0902(17) Uani 1 1 d . . . . .
F12 F 0.3965(4) 0.3628(4) -0.1509(3) 0.0654(13) Uani 1 1 d . . . . .
Mo1 Mo 0.20121(5) 0.02001(5) 0.32020(4) 0.03067(14) Uani 1 1 d . . . . .
Mo2 Mo 0.41824(5) 0.09569(5) 0.23482(4) 0.03353(14) Uani 1 1 d . . . . .
Sb1 Sb 0.17021(4) 0.24078(4) 0.25212(3) 0.03756(12) Uani 1 1 d . . . . .
Sb2 Sb 0.28090(4) 0.07139(4) 0.11891(3) 0.03445(11) Uani 1 1 d . . . . .
Hg1 Hg 0.00674(3) 0.51586(2) 0.19326(2) 0.04659(8) Uani 1 1 d . . . . .
Hg2 Hg -0.12736(2) 0.33797(2) 0.16729(2) 0.03464(7) Uani 1 1 d . . . . .
Hg3 Hg 0.15981(2) 0.31986(2) -0.01658(2) 0.03644(7) Uani 1 1 d . . . . .
C33 C 0.1425(19) 0.6128(9) 0.3906(11) 0.085(6) Uani 0.62 1 d D . P A 1
H33A H 0.1967 0.6417 0.3407 0.103 Uiso 0.62 1 calc R . P A 1
H33B H 0.0569 0.6600 0.3889 0.103 Uiso 0.62 1 calc R . P A 1
Cl1 Cl 0.1825(7) 0.4797(3) 0.3548(4) 0.126(2) Uani 0.62 1 d D . P A 1
Cl2 Cl 0.1513(3) 0.6261(3) 0.5043(2) 0.0538(8) Uani 0.62 1 d D . P A 1
C34 C 0.1299(18) 0.587(2) 0.4432(19) 0.17(3) Uani 0.38 1 d D U P B 2
H34A H 0.0813 0.6602 0.4187 0.209 Uiso 0.38 1 calc R . P B 2
H34B H 0.1161 0.5935 0.5147 0.209 Uiso 0.38 1 calc R . P B 2
Cl3 Cl 0.0820(9) 0.4900(8) 0.4239(7) 0.112(3) Uani 0.38 1 d D . P B 2
Cl4 Cl 0.2862(9) 0.5442(9) 0.3799(9) 0.177(5) Uani 0.38 1 d D . P B 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
C1 O1 1.164(7) . ?
C1 Mo1 1.968(7) . ?
C2 O2 1.158(7) . ?
C2 Mo1 1.969(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.429(9) . ?
C3 C7 1.414(8) . ?
C3 Mo1 2.337(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.403(8) . ?
C4 Mo1 2.288(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.430(8) . ?
C5 Mo1 2.300(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(9) . ?
C6 Mo1 2.356(6) . ?
C7 H7 0.9300 . ?
C7 Mo1 2.370(6) . ?
C8 O3 1.152(7) . ?
C8 Mo2 1.969(8) . ?
C9 O4 1.142(7) . ?
C9 Mo2 1.994(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.408(10) . ?
C10 C14 1.432(10) . ?
C10 Mo2 2.321(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(10) . ?
C11 Mo2 2.354(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.421(9) . ?
C12 Mo2 2.369(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(9) . ?
C13 Mo2 2.301(6) . ?
C14 H14 0.9300 . ?
C14 Mo2 2.290(6) . ?
C15 C16 1.429(9) . ?
C15 C20 1.389(9) . ?
C15 Hg1 2.067(7) . ?
C16 C17 1.376(9) . ?
C16 Hg2 2.067(6) . ?
C17 C18 1.381(9) . ?
C17 F1 1.351(8) . ?
C18 C19 1.354(10) . ?
C18 F2 1.347(8) . ?
C19 C20 1.366(10) . ?
C19 F3 1.343(8) . ?
C20 F4 1.354(8) . ?
C21 C22 1.412(8) . ?
C21 C26 1.387(8) . ?
C21 Hg2 2.068(6) . ?
C22 C23 1.384(8) . ?
C22 Hg3 2.079(6) . ?
C23 C24 1.364(9) . ?
C23 F5 1.369(7) . ?
C24 C25 1.381(9) . ?
C24 F6 1.341(7) . ?
C25 C26 1.359(9) . ?
C25 F7 1.343(7) . ?
C26 F8 1.356(7) . ?
C27 C28 1.408(10) . ?
C27 C32 1.401(9) . ?
C27 Hg3 2.086(7) . ?
C28 C29 1.399(10) . ?
C28 Hg1 2.058(8) . ?
C29 C30 1.385(11) . ?
C29 F9 1.337(9) . ?
C30 C31 1.384(12) . ?
C30 F10 1.354(9) . ?
C31 C32 1.372(10) . ?
C31 F11 1.335(9) . ?
C32 F12 1.336(9) . ?
Mo1 Mo2 3.1200(8) . ?
Mo1 Sb1 2.8509(7) . ?
Mo1 Sb2 2.7636(6) . ?
Mo2 Sb1 2.7606(7) . ?
Mo2 Sb2 2.8495(7) . ?
Sb1 Sb2 2.6914(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 Cl1 1.719(10) . ?
C33 Cl2 1.672(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 Cl3 1.733(16) . ?
C34 Cl4 1.710(15) . ?
Cl3 Cl3 2.37(2) 2_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mo1 173.8(6) . . ?
O2 C2 Mo1 175.1(5) . . ?
C4 C3 H3 126.6 . . ?
C4 C3 Mo1 70.1(3) . . ?
C7 C3 H3 126.6 . . ?
C7 C3 C4 106.7(6) . . ?
C7 C3 Mo1 73.8(3) . . ?
Mo1 C3 H3 121.2 . . ?
C3 C4 H4 125.7 . . ?
C3 C4 Mo1 73.9(3) . . ?
C5 C4 C3 108.7(6) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 Mo1 72.7(3) . . ?
Mo1 C4 H4 119.6 . . ?
C4 C5 H5 126.2 . . ?
C4 C5 C6 107.6(6) . . ?
C4 C5 Mo1 71.7(4) . . ?
C6 C5 H5 126.2 . . ?
C6 C5 Mo1 74.2(4) . . ?
Mo1 C5 H5 119.7 . . ?
C5 C6 H6 126.1 . . ?
C5 C6 Mo1 70.0(4) . . ?
C7 C6 C5 107.8(6) . . ?
C7 C6 H6 126.1 . . ?
C7 C6 Mo1 73.3(4) . . ?
Mo1 C6 H6 122.2 . . ?
C3 C7 H7 125.4 . . ?
C3 C7 Mo1 71.2(4) . . ?
C6 C7 C3 109.2(6) . . ?
C6 C7 H7 125.4 . . ?
C6 C7 Mo1 72.2(4) . . ?
Mo1 C7 H7 122.8 . . ?
O3 C8 Mo2 174.0(6) . . ?
O4 C9 Mo2 175.7(6) . . ?
C11 C10 H10 126.6 . . ?
C11 C10 C14 106.8(7) . . ?
C11 C10 Mo2 73.8(4) . . ?
C14 C10 H10 126.6 . . ?
C14 C10 Mo2 70.7(4) . . ?
Mo2 C10 H10 120.8 . . ?
C10 C11 H11 125.4 . . ?
C10 C11 Mo2 71.2(4) . . ?
C12 C11 C10 109.1(7) . . ?
C12 C11 H11 125.4 . . ?
C12 C11 Mo2 73.5(4) . . ?
Mo2 C11 H11 121.5 . . ?
C11 C12 H12 126.0 . . ?
C11 C12 C13 108.0(7) . . ?
C11 C12 Mo2 72.3(4) . . ?
C13 C12 H12 126.0 . . ?
C13 C12 Mo2 69.7(3) . . ?
Mo2 C12 H12 123.6 . . ?
C12 C13 H13 126.0 . . ?
C12 C13 Mo2 74.9(4) . . ?
C14 C13 C12 107.9(7) . . ?
C14 C13 H13 126.0 . . ?
C14 C13 Mo2 71.9(4) . . ?
Mo2 C13 H13 119.1 . . ?
C10 C14 H14 126.0 . . ?
C10 C14 Mo2 73.1(4) . . ?
C13 C14 C10 108.1(7) . . ?
C13 C14 H14 126.0 . . ?
C13 C14 Mo2 72.8(4) . . ?
Mo2 C14 H14 120.0 . . ?
C16 C15 Hg1 120.8(5) . . ?
C20 C15 C16 117.2(7) . . ?
C20 C15 Hg1 121.7(6) . . ?
C15 C16 Hg2 121.5(5) . . ?
C17 C16 C15 118.4(6) . . ?
C17 C16 Hg2 119.5(5) . . ?
C16 C17 C18 122.3(7) . . ?
F1 C17 C16 119.3(6) . . ?
F1 C17 C18 118.4(7) . . ?
C19 C18 C17 119.3(8) . . ?
F2 C18 C17 120.0(8) . . ?
F2 C18 C19 120.7(7) . . ?
C18 C19 C20 120.3(8) . . ?
F3 C19 C18 118.6(8) . . ?
F3 C19 C20 121.1(8) . . ?
C19 C20 C15 122.5(7) . . ?
F4 C20 C15 119.4(8) . . ?
F4 C20 C19 118.1(7) . . ?
C22 C21 Hg2 121.2(5) . . ?
C26 C21 C22 118.7(6) . . ?
C26 C21 Hg2 119.2(5) . . ?
C21 C22 Hg3 121.8(4) . . ?
C23 C22 C21 116.8(6) . . ?
C23 C22 Hg3 121.4(5) . . ?
C24 C23 C22 123.9(6) . . ?
C24 C23 F5 117.0(6) . . ?
F5 C23 C22 119.1(6) . . ?
C23 C24 C25 118.5(6) . . ?
F6 C24 C23 121.6(6) . . ?
F6 C24 C25 119.8(6) . . ?
C26 C25 C24 119.6(6) . . ?
F7 C25 C24 119.5(6) . . ?
F7 C25 C26 120.9(6) . . ?
C25 C26 C21 122.4(6) . . ?
F8 C26 C21 119.1(6) . . ?
F8 C26 C25 118.4(6) . . ?
C28 C27 Hg3 121.2(5) . . ?
C32 C27 C28 119.2(7) . . ?
C32 C27 Hg3 119.6(6) . . ?
C27 C28 Hg1 123.8(5) . . ?
C29 C28 C27 117.9(7) . . ?
C29 C28 Hg1 118.1(6) . . ?
C30 C29 C28 121.5(9) . . ?
F9 C29 C28 120.2(8) . . ?
F9 C29 C30 118.2(8) . . ?
C31 C30 C29 120.5(8) . . ?
F10 C30 C29 119.7(10) . . ?
F10 C30 C31 119.8(9) . . ?
C32 C31 C30 118.7(8) . . ?
F11 C31 C30 120.0(8) . . ?
F11 C31 C32 121.3(10) . . ?
C31 C32 C27 122.1(9) . . ?
F12 C32 C27 120.7(7) . . ?
F12 C32 C31 117.1(8) . . ?
C1 Mo1 C2 89.7(3) . . ?
C1 Mo1 C3 84.5(2) . . ?
C1 Mo1 C4 93.8(2) . . ?
C1 Mo1 C5 128.5(2) . . ?
C1 Mo1 C6 142.9(2) . . ?
C1 Mo1 C7 111.3(2) . . ?
C1 Mo1 Mo2 85.74(18) . . ?
C1 Mo1 Sb1 72.69(17) . . ?
C1 Mo1 Sb2 128.66(17) . . ?
C2 Mo1 C3 123.8(2) . . ?
C2 Mo1 C4 89.2(2) . . ?
C2 Mo1 C5 83.0(3) . . ?
C2 Mo1 C6 112.6(3) . . ?
C2 Mo1 C7 141.5(3) . . ?
C2 Mo1 Mo2 129.73(18) . . ?
C2 Mo1 Sb1 76.02(19) . . ?
C2 Mo1 Sb2 88.93(17) . . ?
C3 Mo1 C6 58.5(2) . . ?
C3 Mo1 C7 35.0(2) . . ?
C3 Mo1 Mo2 105.54(16) . . ?
C3 Mo1 Sb1 150.16(18) . . ?
C3 Mo1 Sb2 135.76(17) . . ?
C4 Mo1 C3 36.0(2) . . ?
C4 Mo1 C5 35.6(2) . . ?
C4 Mo1 C6 59.0(2) . . ?
C4 Mo1 C7 58.6(2) . . ?
C4 Mo1 Mo2 141.00(16) . . ?
C4 Mo1 Sb1 159.74(16) . . ?
C4 Mo1 Sb2 137.53(17) . . ?
C5 Mo1 C3 59.5(2) . . ?
C5 Mo1 C6 35.7(2) . . ?
C5 Mo1 C7 58.6(2) . . ?
C5 Mo1 Mo2 135.83(17) . . ?
C5 Mo1 Sb1 150.33(16) . . ?
C5 Mo1 Sb2 102.18(16) . . ?
C6 Mo1 C7 34.5(2) . . ?
C6 Mo1 Mo2 100.13(16) . . ?
C6 Mo1 Sb1 139.66(15) . . ?
C6 Mo1 Sb2 82.94(15) . . ?
C7 Mo1 Mo2 85.25(16) . . ?
C7 Mo1 Sb1 139.95(16) . . ?
C7 Mo1 Sb2 100.83(15) . . ?
Sb1 Mo1 Mo2 54.853(17) . . ?
Sb2 Mo1 Mo2 57.553(16) . . ?
Sb2 Mo1 Sb1 57.264(16) . . ?
C8 Mo2 C9 87.7(3) . . ?
C8 Mo2 C10 130.3(3) . . ?
C8 Mo2 C11 142.5(3) . . ?
C8 Mo2 C12 110.8(3) . . ?
C8 Mo2 C13 84.5(3) . . ?
C8 Mo2 C14 94.7(3) . . ?
C8 Mo2 Mo1 85.78(18) . . ?
C8 Mo2 Sb1 126.82(18) . . ?
C8 Mo2 Sb2 70.41(18) . . ?
C9 Mo2 C10 84.0(3) . . ?
C9 Mo2 C11 114.5(3) . . ?
C9 Mo2 C12 141.5(3) . . ?
C9 Mo2 C13 120.8(3) . . ?
C9 Mo2 C14 87.6(3) . . ?
C9 Mo2 Mo1 130.84(18) . . ?
C9 Mo2 Sb1 89.60(19) . . ?
C9 Mo2 Sb2 77.05(18) . . ?
C10 Mo2 C11 35.1(2) . . ?
C10 Mo2 C12 58.1(3) . . ?
C10 Mo2 Mo1 134.2(2) . . ?
C10 Mo2 Sb1 102.1(2) . . ?
C10 Mo2 Sb2 151.6(2) . . ?
C11 Mo2 C12 34.1(2) . . ?
C11 Mo2 Mo1 99.2(2) . . ?
C11 Mo2 Sb1 85.11(19) . . ?
C11 Mo2 Sb2 141.36(19) . . ?
C12 Mo2 Mo1 85.34(19) . . ?
C12 Mo2 Sb1 103.66(18) . . ?
C12 Mo2 Sb2 140.27(19) . . ?
C13 Mo2 C10 59.3(3) . . ?
C13 Mo2 C11 58.4(3) . . ?
C13 Mo2 C12 35.4(2) . . ?
C13 Mo2 Mo1 106.94(18) . . ?
C13 Mo2 Sb1 138.97(18) . . ?
C13 Mo2 Sb2 149.1(2) . . ?
C14 Mo2 C10 36.2(2) . . ?
C14 Mo2 C11 58.8(3) . . ?
C14 Mo2 C12 58.5(2) . . ?
C14 Mo2 C13 35.4(2) . . ?
C14 Mo2 Mo1 141.51(17) . . ?
C14 Mo2 Sb1 138.2(2) . . ?
C14 Mo2 Sb2 158.74(18) . . ?
Sb1 Mo2 Mo1 57.611(17) . . ?
Sb1 Mo2 Sb2 57.312(17) . . ?
Sb2 Mo2 Mo1 54.930(16) . . ?
Mo2 Sb1 Mo1 67.536(19) . . ?
Sb2 Sb1 Mo1 59.735(16) . . ?
Sb2 Sb1 Mo2 63.005(18) . . ?
Mo1 Sb2 Mo2 67.517(18) . . ?
Sb1 Sb2 Mo1 63.001(17) . . ?
Sb1 Sb2 Mo2 59.683(17) . . ?
C28 Hg1 C15 172.6(2) . . ?
C16 Hg2 C21 172.2(2) . . ?
C22 Hg3 C27 171.6(2) . . ?
H33A C33 H33B 107.3 . . ?
Cl1 C33 H33A 108.1 . . ?
Cl1 C33 H33B 108.1 . . ?
Cl2 C33 H33A 108.1 . . ?
Cl2 C33 H33B 108.1 . . ?
Cl2 C33 Cl1 116.7(8) . . ?
H34A C34 H34B 108.3 . . ?
Cl3 C34 H34A 109.9 . . ?
Cl3 C34 H34B 109.9 . . ?
Cl4 C34 H34A 109.9 . . ?
Cl4 C34 H34B 109.9 . . ?
Cl4 C34 Cl3 109.0(12) . . ?
C34 Cl3 Cl3 100.7(10) . 2_566 ?

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
C3 C4 C5 C6 0.5(7) . . . . ?
C3 C4 C5 Mo1 -65.6(4) . . . . ?
C4 C3 C7 C6 0.2(7) . . . . ?
C4 C3 C7 Mo1 62.8(4) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C4 C5 C6 Mo1 -64.4(5) . . . . ?
C5 C6 C7 C3 0.1(7) . . . . ?
C5 C6 C7 Mo1 -61.9(4) . . . . ?
C7 C3 C4 C5 -0.4(7) . . . . ?
C7 C3 C4 Mo1 -65.3(4) . . . . ?
C10 C11 C12 C13 -1.8(8) . . . . ?
C10 C11 C12 Mo2 -62.7(5) . . . . ?
C11 C10 C14 C13 0.6(7) . . . . ?
C11 C10 C14 Mo2 65.5(5) . . . . ?
C11 C12 C13 C14 2.2(7) . . . . ?
C11 C12 C13 Mo2 -62.6(5) . . . . ?
C12 C13 C14 C10 -1.7(7) . . . . ?
C12 C13 C14 Mo2 -66.8(4) . . . . ?
C14 C10 C11 C12 0.8(8) . . . . ?
C14 C10 C11 Mo2 -63.4(5) . . . . ?
C15 C16 C17 C18 1.7(9) . . . . ?
C15 C16 C17 F1 179.6(5) . . . . ?
C16 C15 C20 C19 -1.8(9) . . . . ?
C16 C15 C20 F4 179.0(5) . . . . ?
C16 C17 C18 C19 -2.1(9) . . . . ?
C16 C17 C18 F2 176.7(5) . . . . ?
C17 C18 C19 C20 0.5(10) . . . . ?
C17 C18 C19 F3 179.5(5) . . . . ?
C18 C19 C20 C15 1.4(10) . . . . ?
C18 C19 C20 F4 -179.3(5) . . . . ?
C20 C15 C16 C17 0.2(8) . . . . ?
C20 C15 C16 Hg2 172.0(4) . . . . ?
C21 C22 C23 C24 2.2(9) . . . . ?
C21 C22 C23 F5 -179.9(5) . . . . ?
C22 C21 C26 C25 0.2(9) . . . . ?
C22 C21 C26 F8 -177.1(5) . . . . ?
C22 C23 C24 C25 -0.4(10) . . . . ?
C22 C23 C24 F6 178.1(6) . . . . ?
C23 C24 C25 C26 -1.5(9) . . . . ?
C23 C24 C25 F7 179.3(5) . . . . ?
C24 C25 C26 C21 1.6(10) . . . . ?
C24 C25 C26 F8 178.9(5) . . . . ?
C26 C21 C22 C23 -2.0(8) . . . . ?
C26 C21 C22 Hg3 179.0(4) . . . . ?
C27 C28 C29 C30 2.6(9) . . . . ?
C27 C28 C29 F9 178.4(5) . . . . ?
C28 C27 C32 C31 -1.2(9) . . . . ?
C28 C27 C32 F12 179.1(5) . . . . ?
C28 C29 C30 C31 -3.4(11) . . . . ?
C28 C29 C30 F10 177.5(6) . . . . ?
C29 C30 C31 C32 1.9(11) . . . . ?
C29 C30 C31 F11 -179.1(6) . . . . ?
C30 C31 C32 C27 0.4(10) . . . . ?
C30 C31 C32 F12 -179.9(6) . . . . ?
C32 C27 C28 C29 -0.3(9) . . . . ?
C32 C27 C28 Hg1 175.0(4) . . . . ?
F1 C17 C18 C19 180.0(5) . . . . ?
F1 C17 C18 F2 -1.2(8) . . . . ?
F2 C18 C19 C20 -178.3(6) . . . . ?
F2 C18 C19 F3 0.7(9) . . . . ?
F3 C19 C20 C15 -177.5(5) . . . . ?
F3 C19 C20 F4 1.7(9) . . . . ?
F5 C23 C24 C25 -178.4(5) . . . . ?
F5 C23 C24 F6 0.1(9) . . . . ?
F6 C24 C25 C26 180.0(6) . . . . ?
F6 C24 C25 F7 0.8(9) . . . . ?
F7 C25 C26 C21 -179.2(5) . . . . ?
F7 C25 C26 F8 -1.9(9) . . . . ?
F9 C29 C30 C31 -179.3(6) . . . . ?
F9 C29 C30 F10 1.6(10) . . . . ?
F10 C30 C31 C32 -179.0(5) . . . . ?
F10 C30 C31 F11 0.0(11) . . . . ?
F11 C31 C32 C27 -178.6(6) . . . . ?
F11 C31 C32 F12 1.1(10) . . . . ?
Mo1 C3 C4 C5 64.9(4) . . . . ?
Mo1 C3 C7 C6 -62.6(5) . . . . ?
Mo1 C4 C5 C6 66.1(4) . . . . ?
Mo1 C5 C6 C7 64.1(5) . . . . ?
Mo1 C6 C7 C3 62.0(5) . . . . ?
Mo2 C10 C11 C12 64.2(5) . . . . ?
Mo2 C10 C14 C13 -64.8(5) . . . . ?
Mo2 C11 C12 C13 60.9(4) . . . . ?
Mo2 C12 C13 C14 64.8(4) . . . . ?
Mo2 C13 C14 C10 65.1(4) . . . . ?
Hg1 C15 C16 C17 -173.2(4) . . . . ?
Hg1 C15 C16 Hg2 -1.5(6) . . . . ?
Hg1 C15 C20 C19 171.6(5) . . . . ?
Hg1 C15 C20 F4 -7.7(8) . . . . ?
Hg1 C28 C29 C30 -173.0(5) . . . . ?
Hg1 C28 C29 F9 2.8(8) . . . . ?
Hg2 C16 C17 C18 -170.2(4) . . . . ?
Hg2 C16 C17 F1 7.7(7) . . . . ?
Hg2 C21 C22 C23 -171.2(4) . . . . ?
Hg2 C21 C22 Hg3 9.7(6) . . . . ?
Hg2 C21 C26 C25 169.6(5) . . . . ?
Hg2 C21 C26 F8 -7.6(7) . . . . ?
Hg3 C22 C23 C24 -178.8(5) . . . . ?
Hg3 C22 C23 F5 -0.9(8) . . . . ?
Hg3 C27 C28 C29 -178.4(4) . . . . ?
Hg3 C27 C28 Hg1 -3.1(7) . . . . ?
Hg3 C27 C32 C31 176.9(5) . . . . ?
Hg3 C27 C32 F12 -2.7(8) . . . . ?
Cl4 C34 Cl3 Cl3 150.6(14) . . . 2_566 ?

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
-14 0 -13 0.0103 -14.0675 -0.0605 -13.4721 -0.6225 0.7293 -0.2839
-3 -6 17 0.0490 -2.8139 -6.0741 16.6506 0.4231 -0.4902 -0.7621
0 -10 15 0.0505 -0.4965 -9.5223 15.3880 0.6876 -0.4222 -0.5907
6 -13 4 0.0283 5.7149 -13.0566 3.8895 0.9858 -0.0246 0.1662
-12 -8 9 0.0471 -12.3974 -7.8100 8.5176 0.1069 -0.0056 -0.9943
-10 8 0 0.0259 -10.2369 8.2690 0.1271 -0.8263 0.0194 -0.5629
-9 0 11 0.0420 -9.4761 0.0954 11.3736 -0.2153 -0.2869 -0.9334
-10 -18 -9 0.0374 -9.8344 -17.8509 -8.7205 0.5921 0.7715 -0.2328
-15 2 -6 0.0228 -14.5545 2.3398 -6.3762 -0.7034 0.4287 -0.5670
8 17 10 0.0394 7.6662 17.1273 10.4706 -0.6075 -0.7927 0.0498
-14 2 -13 0.0119 -13.5226 1.6937 -12.6208 -0.6953 0.6602 -0.2840
13 -4 9 0.0345 13.4088 -3.8599 8.6440 0.7743 -0.4725 0.4210
7 -4 -13 0.0502 6.5682 -4.3422 -12.7728 0.3436 0.4536 0.8223
13 0 14 0.0246 13.3528 -0.4254 14.3285 0.6345 -0.7429 0.2133
0 13 -11 0.0430 -0.4769 13.3750 -11.1364 -0.8980 0.2136 0.3848

_olex2_exptl_crystal_mounting_method 'mineral oil'
_olex2_submission_original_sample_id MF179_orangeblock
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abs2
_database_code_depnum_ccdc_archive 'CCDC 1486630'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_audit_creation_date             2015-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H20 Bi4 F12 Hg3 Mo4 O8, 2(C H2 Cl2)'
_chemical_formula_sum            'C48 H24 Bi4 Cl4 F12 Hg3 Mo4 O8'
_chemical_formula_weight         2919.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         Hg3C18F12(Mo2Bi2C14O4H10)2(CH2Cl2)2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5154(2)
_cell_length_b                   14.6000(2)
_cell_length_c                   17.6515(3)
_cell_angle_alpha                111.087(2)
_cell_angle_beta                 103.308(2)
_cell_angle_gamma                104.4830(10)
_cell_volume                     2942.32(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23860
_cell_measurement_temperature    123.05(10)
_cell_measurement_theta_max      29.7210
_cell_measurement_theta_min      2.9410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.797
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Crystallization from DCM.'
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.0807
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            74152
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.705
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00    4.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.8018   19.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00   17.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.8018  -57.0000   90.0000 194

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00   62.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.8018   19.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega   42.00   77.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955   77.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00   82.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955   57.0000   30.0000 186

#__ type_ start__ end____ width___ exp.time_
  6 omega  -14.00   16.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955   77.0000  150.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega  -56.00   40.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955  -57.0000 -120.0000 192

#__ type_ start__ end____ width___ exp.time_
  8 omega  -39.00   63.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.8018   38.0000   90.0000 204

#__ type_ start__ end____ width___ exp.time_
  9 omega -103.00  -35.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.8018 -178.0000 -150.0000 136

#__ type_ start__ end____ width___ exp.time_
 10 omega  -87.00   17.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.8018  -57.0000  -60.0000 208

#__ type_ start__ end____ width___ exp.time_
 11 omega   57.00  104.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955  178.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 12 omega   -4.00   56.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955  -99.0000 -180.0000 120

#__ type_ start__ end____ width___ exp.time_
 13 omega  -13.00   90.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955   38.0000  -90.0000 206

#__ type_ start__ end____ width___ exp.time_
 14 omega  -60.00   -8.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955  -57.0000 -120.0000 104

#__ type_ start__ end____ width___ exp.time_
 15 omega    9.00   64.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8955 -114.0000   69.0000 110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0346490000
_diffrn_orient_matrix_UB_12      -0.0212965000
_diffrn_orient_matrix_UB_13      -0.0193857000
_diffrn_orient_matrix_UB_21      0.0329786000
_diffrn_orient_matrix_UB_22      0.0076206000
_diffrn_orient_matrix_UB_23      0.0409782000
_diffrn_orient_matrix_UB_31      -0.0327404000
_diffrn_orient_matrix_UB_32      -0.0511930000
_diffrn_orient_matrix_UB_33      -0.0081390000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9609
_reflns_number_total             12972
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.491
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         12972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      0.834
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0134P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0395
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1142(5) 0.0742(4) 0.2718(4) 0.0286(14) Uani 1 1 d . . . . .
H1 H 0.1130 0.0057 0.2468 0.034 Uiso 1 1 calc R . . . .
C2 C 0.0219(5) 0.1019(5) 0.2740(4) 0.0327(15) Uani 1 1 d . . . . .
H2 H -0.0505 0.0560 0.2506 0.039 Uiso 1 1 calc R . . . .
C3 C 0.0607(6) 0.2126(5) 0.3184(4) 0.0402(17) Uani 1 1 d . . . . .
H3 H 0.0181 0.2532 0.3301 0.048 Uiso 1 1 calc R . . . .
C4 C 0.1736(5) 0.2509(5) 0.3418(4) 0.0358(16) Uani 1 1 d . . . . .
H4 H 0.2196 0.3215 0.3717 0.043 Uiso 1 1 calc R . . . .
C5 C 0.2060(5) 0.1642(5) 0.3125(4) 0.0359(16) Uani 1 1 d . . . . .
H5 H 0.2773 0.1673 0.3194 0.043 Uiso 1 1 calc R . . . .
C6 C 0.0906(4) 0.0064(5) 0.4034(4) 0.0249(13) Uani 1 1 d . . . . .
C7 C -0.0075(5) 0.1540(5) 0.4417(4) 0.0331(15) Uani 1 1 d . . . . .
C8 C 0.4373(5) 0.0916(5) 0.4472(4) 0.0328(15) Uani 1 1 d . . . . .
H8 H 0.4602 0.1093 0.4068 0.039 Uiso 1 1 calc R . . . .
C9 C 0.4994(5) 0.1308(4) 0.5362(4) 0.0319(15) Uani 1 1 d . . . . .
H9 H 0.5708 0.1794 0.5649 0.038 Uiso 1 1 calc R . . . .
C10 C 0.4352(4) 0.0838(4) 0.5732(4) 0.0242(13) Uani 1 1 d . . . . .
H10 H 0.4570 0.0950 0.6308 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3328(5) 0.0170(4) 0.5095(4) 0.0263(14) Uani 1 1 d . . . . .
H11 H 0.2742 -0.0229 0.5175 0.032 Uiso 1 1 calc R . . . .
C12 C 0.3339(5) 0.0206(4) 0.4315(4) 0.0304(15) Uani 1 1 d . . . . .
H12 H 0.2764 -0.0172 0.3784 0.036 Uiso 1 1 calc R . . . .
C13 C 0.4131(5) 0.2919(4) 0.4863(4) 0.0295(14) Uani 1 1 d . . . . .
C14 C 0.4447(5) 0.2986(4) 0.6516(4) 0.0260(14) Uani 1 1 d . . . . .
C15 C 0.3878(5) 0.7882(5) 1.2048(4) 0.0406(17) Uani 1 1 d . . . . .
H15 H 0.4408 0.7581 1.2041 0.049 Uiso 1 1 calc R . . . .
C16 C 0.2972(5) 0.7587(5) 1.2291(4) 0.0359(16) Uani 1 1 d . . . . .
H16 H 0.2809 0.7072 1.2483 0.043 Uiso 1 1 calc R . . . .
C17 C 0.2361(5) 0.8206(4) 1.2191(4) 0.0309(15) Uani 1 1 d . . . . .
H17 H 0.1709 0.8164 1.2291 0.037 Uiso 1 1 calc R . . . .
C18 C 0.2907(5) 0.8909(4) 1.1911(4) 0.0310(15) Uani 1 1 d . . . . .
H18 H 0.2684 0.9418 1.1804 0.037 Uiso 1 1 calc R . . . .
C19 C 0.3850(5) 0.8703(4) 1.1820(4) 0.0321(15) Uani 1 1 d . . . . .
H19 H 0.4359 0.9048 1.1643 0.038 Uiso 1 1 calc R . . . .
C20 C 0.2532(5) 0.5804(5) 1.0630(4) 0.0298(14) Uani 1 1 d . . . . .
C21 C 0.0780(5) 0.6486(4) 1.0628(4) 0.0240(13) Uani 1 1 d . . . . .
C22 C -0.0317(4) 0.7623(4) 0.9532(4) 0.0252(14) Uani 1 1 d . . . . .
H22 H -0.0754 0.6940 0.9393 0.030 Uiso 1 1 calc R . . . .
C23 C 0.0366(4) 0.8425(4) 1.0376(4) 0.0262(14) Uani 1 1 d . . . . .
H23 H 0.0457 0.8357 1.0889 0.031 Uiso 1 1 calc R . . . .
C24 C 0.0875(5) 0.9332(4) 1.0307(4) 0.0303(15) Uani 1 1 d . . . . .
H24 H 0.1358 0.9974 1.0766 0.036 Uiso 1 1 calc R . . . .
C25 C 0.0532(5) 0.9107(5) 0.9416(4) 0.0307(15) Uani 1 1 d . . . . .
H25 H 0.0754 0.9570 0.9186 0.037 Uiso 1 1 calc R . . . .
C26 C -0.0208(4) 0.8054(4) 0.8943(4) 0.0273(14) Uani 1 1 d . . . . .
H26 H -0.0565 0.7701 0.8344 0.033 Uiso 1 1 calc R . . . .
C27 C 0.2919(5) 0.9287(5) 1.0143(4) 0.0279(14) Uani 1 1 d . . . . .
C28 C 0.1634(4) 0.7830(4) 0.8435(4) 0.0231(13) Uani 1 1 d . . . . .
C29 C 0.0323(4) 0.4694(4) 0.6431(3) 0.0216(13) Uani 1 1 d . . . . .
C30 C -0.0104(4) 0.3808(4) 0.6558(4) 0.0197(12) Uani 1 1 d . . . . .
C31 C -0.1213(4) 0.3213(4) 0.6126(4) 0.0214(13) Uani 1 1 d . . . . .
C32 C -0.1879(4) 0.3453(4) 0.5571(4) 0.0241(13) Uani 1 1 d . . . . .
C33 C -0.1459(5) 0.4341(4) 0.5470(4) 0.0265(14) Uani 1 1 d . . . . .
C34 C -0.0356(5) 0.4952(4) 0.5905(4) 0.0254(14) Uani 1 1 d . . . . .
C35 C 0.1962(4) 0.3097(4) 0.8207(4) 0.0198(12) Uani 1 1 d . . . . .
C36 C 0.3097(4) 0.3659(4) 0.8553(4) 0.0249(13) Uani 1 1 d . . . . .
C37 C 0.3747(4) 0.3372(4) 0.9086(4) 0.0248(13) Uani 1 1 d . . . . .
C38 C 0.3335(5) 0.2567(4) 0.9285(4) 0.0241(13) Uani 1 1 d . . . . .
C39 C 0.2224(5) 0.2022(4) 0.8953(4) 0.0243(13) Uani 1 1 d . . . . .
C40 C 0.1566(4) 0.2293(4) 0.8423(4) 0.0226(13) Uani 1 1 d . . . . .
C41 C 0.4404(5) 0.6097(4) 0.7955(4) 0.0280(14) Uani 1 1 d . . . . .
C42 C 0.3691(4) 0.6368(4) 0.7437(4) 0.0237(13) Uani 1 1 d . . . . .
C43 C 0.4144(5) 0.7196(4) 0.7254(4) 0.0266(14) Uani 1 1 d . . . . .
C44 C 0.5251(5) 0.7757(4) 0.7579(4) 0.0304(15) Uani 1 1 d . . . . .
C45 C 0.5930(5) 0.7496(4) 0.8091(4) 0.0314(15) Uani 1 1 d . . . . .
C46 C 0.5503(5) 0.6663(4) 0.8268(4) 0.0264(14) Uani 1 1 d . . . . .
C47 C 0.3196(6) -0.0487(5) 0.7427(5) 0.055(2) Uani 1 1 d . . . . .
H47A H 0.3650 -0.0714 0.7102 0.066 Uiso 1 1 calc R . . . .
H47B H 0.2496 -0.1065 0.7177 0.066 Uiso 1 1 calc R . . . .
C48 C 0.2829(5) 0.4533(6) 0.2514(5) 0.059(2) Uani 1 1 d . . . . .
H48A H 0.2603 0.3773 0.2201 0.071 Uiso 1 1 calc R . . . .
H48B H 0.3277 0.4847 0.2249 0.071 Uiso 1 1 calc R . . . .
O1 O 0.0659(3) -0.0828(3) 0.3868(3) 0.0351(11) Uani 1 1 d . . . . .
O2 O -0.0888(4) 0.1549(3) 0.4519(3) 0.0466(12) Uani 1 1 d . . . . .
O3 O 0.4524(3) 0.3441(3) 0.4570(3) 0.0446(12) Uani 1 1 d . . . . .
O4 O 0.5013(3) 0.3569(3) 0.7227(3) 0.0361(11) Uani 1 1 d . . . . .
O5 O 0.2687(4) 0.5042(3) 1.0589(3) 0.0442(12) Uani 1 1 d . . . . .
O6 O -0.0110(3) 0.6144(3) 1.0621(3) 0.0341(10) Uani 1 1 d . . . . .
O7 O 0.3664(3) 1.0074(3) 1.0491(3) 0.0364(11) Uani 1 1 d . . . . .
O8 O 0.1635(3) 0.7694(3) 0.7749(3) 0.0279(9) Uani 1 1 d . . . . .
F1 F -0.1688(2) 0.2360(2) 0.6235(2) 0.0316(8) Uani 1 1 d . . . . .
F2 F -0.2956(2) 0.2853(2) 0.5157(2) 0.0350(9) Uani 1 1 d . . . . .
F3 F -0.2104(3) 0.4598(2) 0.4937(2) 0.0359(8) Uani 1 1 d . . . . .
F4 F 0.0026(3) 0.5816(2) 0.5777(2) 0.0314(8) Uani 1 1 d . . . . .
F5 F 0.4860(2) 0.3880(2) 0.9418(2) 0.0379(9) Uani 1 1 d . . . . .
F6 F 0.3995(3) 0.2277(2) 0.9763(2) 0.0357(8) Uani 1 1 d . . . . .
F7 F 0.1807(3) 0.1220(2) 0.9133(2) 0.0363(9) Uani 1 1 d . . . . .
F8 F 0.0473(2) 0.1722(2) 0.8091(2) 0.0293(8) Uani 1 1 d . . . . .
F9 F 0.3487(3) 0.7476(2) 0.6746(2) 0.0342(8) Uani 1 1 d . . . . .
F10 F 0.5654(3) 0.8570(2) 0.7401(2) 0.0417(9) Uani 1 1 d . . . . .
F11 F 0.7028(3) 0.8039(2) 0.8409(2) 0.0427(10) Uani 1 1 d . . . . .
F12 F 0.6210(3) 0.6421(2) 0.8772(2) 0.0364(9) Uani 1 1 d . . . . .
Cl1 Cl 0.38108(14) -0.02268(15) 0.85019(12) 0.0586(6) Uani 1 1 d . . . . .
Cl2 Cl 0.29895(16) 0.05877(13) 0.73087(12) 0.0537(5) Uani 1 1 d . . . . .
Cl3 Cl 0.36153(15) 0.49323(16) 0.35786(15) 0.0743(7) Uani 1 1 d . . . . .
Cl4 Cl 0.16755(14) 0.48644(15) 0.23968(12) 0.0581(5) Uani 1 1 d . . . . .
Mo1 Mo 0.12452(3) 0.15037(3) 0.41429(3) 0.01533(10) Uani 1 1 d . . . . .
Mo2 Mo 0.35955(3) 0.19103(3) 0.53244(3) 0.01373(10) Uani 1 1 d . . . . .
Mo3 Mo 0.23279(4) 0.71578(3) 1.08450(3) 0.01608(10) Uani 1 1 d . . . . .
Mo4 Mo 0.15062(3) 0.80785(3) 0.95723(3) 0.01262(10) Uani 1 1 d . . . . .
Hg1 Hg 0.20013(2) 0.55961(2) 0.69570(2) 0.02278(5) Uani 1 1 d . . . . .
Hg2 Hg 0.08857(2) 0.33933(2) 0.73594(2) 0.02043(5) Uani 1 1 d . . . . .
Hg3 Hg 0.38014(2) 0.48892(2) 0.82829(2) 0.02482(6) Uani 1 1 d . . . . .
Bi1 Bi 0.24997(2) 0.34473(2) 0.56567(2) 0.03172(6) Uani 1 1 d . . . . .
Bi2 Bi 0.17818(2) 0.15937(2) 0.58906(2) 0.02826(6) Uani 1 1 d . . . . .
Bi3 Bi 0.11346(2) 0.58788(2) 0.89681(2) 0.02485(6) Uani 1 1 d . . . . .
Bi4 Bi 0.33366(2) 0.73159(2) 0.96228(2) 0.02670(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.409(8) . ?
C1 C5 1.370(8) . ?
C1 Mo1 2.308(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.406(8) . ?
C2 Mo1 2.286(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(8) . ?
C3 Mo1 2.293(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(8) . ?
C4 Mo1 2.342(6) . ?
C5 H5 0.9300 . ?
C5 Mo1 2.355(6) . ?
C6 O1 1.165(6) . ?
C6 Mo1 1.963(6) . ?
C7 O2 1.156(7) . ?
C7 Mo1 1.961(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.417(8) . ?
C8 C12 1.411(8) . ?
C8 Mo2 2.322(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(8) . ?
C9 Mo2 2.274(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(7) . ?
C10 Mo2 2.300(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.402(8) . ?
C11 Mo2 2.342(5) . ?
C12 H12 0.9300 . ?
C12 Mo2 2.362(5) . ?
C13 O3 1.156(6) . ?
C13 Mo2 1.989(6) . ?
C14 O4 1.162(7) . ?
C14 Mo2 1.954(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.406(8) . ?
C15 C19 1.401(8) . ?
C15 Mo3 2.290(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(8) . ?
C16 Mo3 2.284(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.412(7) . ?
C17 Mo3 2.299(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.412(8) . ?
C18 Mo3 2.356(5) . ?
C19 H19 0.9300 . ?
C19 Mo3 2.353(5) . ?
C20 O5 1.163(6) . ?
C20 Mo3 1.977(6) . ?
C21 O6 1.176(6) . ?
C21 Mo3 1.955(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.419(8) . ?
C22 C26 1.411(8) . ?
C22 Mo4 2.363(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(7) . ?
C23 Mo4 2.350(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.419(8) . ?
C24 Mo4 2.311(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.409(8) . ?
C25 Mo4 2.278(5) . ?
C26 H26 0.9300 . ?
C26 Mo4 2.313(5) . ?
C27 O7 1.157(6) . ?
C27 Mo4 1.981(6) . ?
C28 O8 1.154(6) . ?
C28 Mo4 1.965(6) . ?
C29 C30 1.396(7) . ?
C29 C34 1.370(7) . ?
C29 Hg1 2.098(5) . ?
C30 C31 1.389(7) . ?
C30 Hg2 2.075(5) . ?
C31 C32 1.375(7) . ?
C31 F1 1.352(5) . ?
C32 C33 1.371(7) . ?
C32 F2 1.354(6) . ?
C33 C34 1.387(8) . ?
C33 F3 1.351(6) . ?
C34 F4 1.358(6) . ?
C35 C36 1.407(7) . ?
C35 C40 1.381(7) . ?
C35 Hg2 2.079(5) . ?
C36 C37 1.386(8) . ?
C36 Hg3 2.080(5) . ?
C37 C38 1.368(7) . ?
C37 F5 1.371(6) . ?
C38 C39 1.376(7) . ?
C38 F6 1.336(6) . ?
C39 C40 1.373(8) . ?
C39 F7 1.344(6) . ?
C40 F8 1.361(6) . ?
C41 C42 1.403(8) . ?
C41 C46 1.368(8) . ?
C41 Hg3 2.084(5) . ?
C42 C43 1.394(7) . ?
C42 Hg1 2.082(5) . ?
C43 C44 1.376(8) . ?
C43 F9 1.357(6) . ?
C44 C45 1.358(8) . ?
C44 F10 1.351(6) . ?
C45 C46 1.383(7) . ?
C45 F11 1.362(6) . ?
C46 F12 1.354(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 Cl1 1.742(7) . ?
C47 Cl2 1.735(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 Cl3 1.726(8) . ?
C48 Cl4 1.735(7) . ?
Mo1 Mo2 3.1477(6) . ?
Mo1 Bi1 2.8493(5) . ?
Mo1 Bi2 2.9479(5) . ?
Mo2 Bi1 2.9476(5) . ?
Mo2 Bi2 2.8486(5) . ?
Mo3 Mo4 3.1399(6) . ?
Mo3 Bi3 2.9404(5) . ?
Mo3 Bi4 2.8498(5) . ?
Mo4 Bi3 2.8611(5) . ?
Mo4 Bi4 2.9522(5) . ?
Hg1 Bi1 3.4858(3) . ?
Hg2 Bi3 3.5889(3) . ?
Bi1 Bi2 2.8480(3) . ?
Bi3 Bi4 2.8538(3) . ?

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
C2 C1 H1 125.4 . . ?
C2 C1 Mo1 71.3(3) . . ?
C5 C1 H1 125.4 . . ?
C5 C1 C2 109.1(5) . . ?
C5 C1 Mo1 74.8(3) . . ?
Mo1 C1 H1 120.2 . . ?
C1 C2 H2 126.7 . . ?
C1 C2 Mo1 73.0(3) . . ?
C3 C2 C1 106.6(5) . . ?
C3 C2 H2 126.7 . . ?
C3 C2 Mo1 72.4(3) . . ?
Mo1 C2 H2 119.8 . . ?
C2 C3 H3 125.8 . . ?
C2 C3 Mo1 71.8(3) . . ?
C4 C3 C2 108.4(6) . . ?
C4 C3 H3 125.8 . . ?
C4 C3 Mo1 74.5(4) . . ?
Mo1 C3 H3 119.7 . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 107.9(5) . . ?
C3 C4 Mo1 70.7(3) . . ?
C5 C4 H4 126.0 . . ?
C5 C4 Mo1 73.1(3) . . ?
Mo1 C4 H4 121.9 . . ?
C1 C5 C4 108.0(6) . . ?
C1 C5 H5 126.0 . . ?
C1 C5 Mo1 71.1(3) . . ?
C4 C5 H5 126.0 . . ?
C4 C5 Mo1 72.1(3) . . ?
Mo1 C5 H5 122.5 . . ?
O1 C6 Mo1 172.2(5) . . ?
O2 C7 Mo1 175.1(5) . . ?
C9 C8 H8 126.5 . . ?
C9 C8 Mo2 70.2(3) . . ?
C12 C8 H8 126.5 . . ?
C12 C8 C9 107.0(5) . . ?
C12 C8 Mo2 74.0(3) . . ?
Mo2 C8 H8 121.1 . . ?
C8 C9 H9 125.9 . . ?
C8 C9 Mo2 73.9(3) . . ?
C10 C9 C8 108.1(5) . . ?
C10 C9 H9 125.9 . . ?
C10 C9 Mo2 73.3(3) . . ?
Mo2 C9 H9 118.7 . . ?
C9 C10 H10 125.6 . . ?
C9 C10 C11 108.7(5) . . ?
C9 C10 Mo2 71.3(3) . . ?
C11 C10 H10 125.6 . . ?
C11 C10 Mo2 74.1(3) . . ?
Mo2 C10 H10 120.7 . . ?
C10 C11 H11 126.1 . . ?
C10 C11 C12 107.8(5) . . ?
C10 C11 Mo2 70.8(3) . . ?
C12 C11 H11 126.1 . . ?
C12 C11 Mo2 73.4(3) . . ?
Mo2 C11 H11 121.4 . . ?
C8 C12 H12 125.8 . . ?
C8 C12 Mo2 70.9(3) . . ?
C11 C12 C8 108.3(5) . . ?
C11 C12 H12 125.8 . . ?
C11 C12 Mo2 71.9(3) . . ?
Mo2 C12 H12 123.0 . . ?
O3 C13 Mo2 171.8(5) . . ?
O4 C14 Mo2 173.5(5) . . ?
C16 C15 H15 125.6 . . ?
C16 C15 Mo3 71.9(3) . . ?
C19 C15 H15 125.6 . . ?
C19 C15 C16 108.9(6) . . ?
C19 C15 Mo3 74.9(4) . . ?
Mo3 C15 H15 119.4 . . ?
C15 C16 H16 126.1 . . ?
C15 C16 Mo3 72.3(3) . . ?
C17 C16 C15 107.7(5) . . ?
C17 C16 H16 126.1 . . ?
C17 C16 Mo3 72.8(3) . . ?
Mo3 C16 H16 120.5 . . ?
C16 C17 H17 126.0 . . ?
C16 C17 C18 108.1(5) . . ?
C16 C17 Mo3 71.6(3) . . ?
C18 C17 H17 126.0 . . ?
C18 C17 Mo3 74.5(3) . . ?
Mo3 C17 H17 119.7 . . ?
C17 C18 H18 126.0 . . ?
C17 C18 Mo3 70.2(3) . . ?
C19 C18 C17 108.0(5) . . ?
C19 C18 H18 126.0 . . ?
C19 C18 Mo3 72.5(3) . . ?
Mo3 C18 H18 123.0 . . ?
C15 C19 C18 107.3(5) . . ?
C15 C19 H19 126.3 . . ?
C15 C19 Mo3 70.0(3) . . ?
C18 C19 H19 126.3 . . ?
C18 C19 Mo3 72.6(3) . . ?
Mo3 C19 H19 122.7 . . ?
O5 C20 Mo3 173.4(5) . . ?
O6 C21 Mo3 170.7(5) . . ?
C23 C22 H22 126.4 . . ?
C23 C22 Mo4 72.0(3) . . ?
C26 C22 H22 126.4 . . ?
C26 C22 C23 107.2(5) . . ?
C26 C22 Mo4 70.5(3) . . ?
Mo4 C22 H22 122.8 . . ?
C22 C23 H23 125.7 . . ?
C22 C23 Mo4 73.0(3) . . ?
C24 C23 C22 108.6(5) . . ?
C24 C23 H23 125.7 . . ?
C24 C23 Mo4 71.1(3) . . ?
Mo4 C23 H23 121.9 . . ?
C23 C24 H24 125.9 . . ?
C23 C24 C25 108.2(5) . . ?
C23 C24 Mo4 74.2(3) . . ?
C25 C24 H24 125.9 . . ?
C25 C24 Mo4 70.7(3) . . ?
Mo4 C24 H24 121.0 . . ?
C24 C25 H25 126.3 . . ?
C24 C25 Mo4 73.3(3) . . ?
C26 C25 C24 107.5(5) . . ?
C26 C25 H25 126.3 . . ?
C26 C25 Mo4 73.5(3) . . ?
Mo4 C25 H25 118.9 . . ?
C22 C26 H26 125.7 . . ?
C22 C26 Mo4 74.4(3) . . ?
C25 C26 C22 108.5(6) . . ?
C25 C26 H26 125.7 . . ?
C25 C26 Mo4 70.8(3) . . ?
Mo4 C26 H26 120.8 . . ?
O7 C27 Mo4 171.1(5) . . ?
O8 C28 Mo4 174.8(5) . . ?
C30 C29 Hg1 121.9(4) . . ?
C34 C29 C30 119.7(5) . . ?
C34 C29 Hg1 118.3(4) . . ?
C29 C30 Hg2 121.2(4) . . ?
C31 C30 C29 117.6(5) . . ?
C31 C30 Hg2 121.2(4) . . ?
C32 C31 C30 122.3(5) . . ?
F1 C31 C30 120.8(5) . . ?
F1 C31 C32 116.8(4) . . ?
C33 C32 C31 119.6(5) . . ?
F2 C32 C31 120.8(5) . . ?
F2 C32 C33 119.5(5) . . ?
C32 C33 C34 118.8(5) . . ?
F3 C33 C32 120.5(5) . . ?
F3 C33 C34 120.7(5) . . ?
C29 C34 C33 122.0(5) . . ?
F4 C34 C29 121.3(5) . . ?
F4 C34 C33 116.7(5) . . ?
C36 C35 Hg2 122.6(4) . . ?
C40 C35 C36 117.8(5) . . ?
C40 C35 Hg2 119.5(4) . . ?
C35 C36 Hg3 121.8(4) . . ?
C37 C36 C35 118.0(5) . . ?
C37 C36 Hg3 120.2(4) . . ?
C38 C37 C36 123.0(5) . . ?
C38 C37 F5 117.0(5) . . ?
F5 C37 C36 120.0(5) . . ?
C37 C38 C39 119.0(5) . . ?
F6 C38 C37 121.2(5) . . ?
F6 C38 C39 119.7(5) . . ?
C40 C39 C38 118.8(5) . . ?
F7 C39 C38 119.8(5) . . ?
F7 C39 C40 121.3(5) . . ?
C39 C40 C35 123.2(5) . . ?
F8 C40 C35 119.5(5) . . ?
F8 C40 C39 117.3(5) . . ?
C42 C41 Hg3 120.7(4) . . ?
C46 C41 C42 119.0(5) . . ?
C46 C41 Hg3 120.3(5) . . ?
C41 C42 Hg1 122.4(4) . . ?
C43 C42 C41 117.9(5) . . ?
C43 C42 Hg1 119.7(4) . . ?
C44 C43 C42 122.2(6) . . ?
F9 C43 C42 120.0(5) . . ?
F9 C43 C44 117.9(5) . . ?
C45 C44 C43 119.2(5) . . ?
F10 C44 C43 120.2(6) . . ?
F10 C44 C45 120.6(5) . . ?
C44 C45 C46 119.8(5) . . ?
C44 C45 F11 119.7(5) . . ?
F11 C45 C46 120.5(6) . . ?
C41 C46 C45 122.0(6) . . ?
F12 C46 C41 120.2(5) . . ?
F12 C46 C45 117.8(5) . . ?
H47A C47 H47B 107.7 . . ?
Cl1 C47 H47A 108.8 . . ?
Cl1 C47 H47B 108.8 . . ?
Cl2 C47 H47A 108.8 . . ?
Cl2 C47 H47B 108.8 . . ?
Cl2 C47 Cl1 113.6(4) . . ?
H48A C48 H48B 107.6 . . ?
Cl3 C48 H48A 108.7 . . ?
Cl3 C48 H48B 108.7 . . ?
Cl3 C48 Cl4 114.1(4) . . ?
Cl4 C48 H48A 108.7 . . ?
Cl4 C48 H48B 108.7 . . ?
C1 Mo1 C4 57.7(2) . . ?
C1 Mo1 C5 34.16(19) . . ?
C1 Mo1 Mo2 107.35(15) . . ?
C1 Mo1 Bi1 137.35(14) . . ?
C1 Mo1 Bi2 150.57(15) . . ?
C2 Mo1 C1 35.7(2) . . ?
C2 Mo1 C3 35.8(2) . . ?
C2 Mo1 C4 58.6(2) . . ?
C2 Mo1 C5 58.4(2) . . ?
C2 Mo1 Mo2 142.22(16) . . ?
C2 Mo1 Bi1 135.74(15) . . ?
C2 Mo1 Bi2 158.38(15) . . ?
C3 Mo1 C1 58.7(2) . . ?
C3 Mo1 C4 34.8(2) . . ?
C3 Mo1 C5 58.1(2) . . ?
C3 Mo1 Mo2 133.74(17) . . ?
C3 Mo1 Bi1 99.99(16) . . ?
C3 Mo1 Bi2 150.71(16) . . ?
C4 Mo1 C5 34.8(2) . . ?
C4 Mo1 Mo2 99.09(16) . . ?
C4 Mo1 Bi1 83.41(15) . . ?
C4 Mo1 Bi2 141.27(15) . . ?
C5 Mo1 Mo2 85.64(16) . . ?
C5 Mo1 Bi1 103.49(15) . . ?
C5 Mo1 Bi2 141.24(16) . . ?
C6 Mo1 C1 84.5(2) . . ?
C6 Mo1 C2 95.8(2) . . ?
C6 Mo1 C3 131.3(2) . . ?
C6 Mo1 C4 141.5(2) . . ?
C6 Mo1 C5 108.5(2) . . ?
C6 Mo1 Mo2 84.31(16) . . ?
C6 Mo1 Bi1 128.27(17) . . ?
C6 Mo1 Bi2 70.87(17) . . ?
C7 Mo1 C1 120.5(2) . . ?
C7 Mo1 C2 86.8(2) . . ?
C7 Mo1 C3 84.1(3) . . ?
C7 Mo1 C4 114.5(2) . . ?
C7 Mo1 C5 141.4(2) . . ?
C7 Mo1 C6 89.6(2) . . ?
C7 Mo1 Mo2 130.93(18) . . ?
C7 Mo1 Bi1 89.73(17) . . ?
C7 Mo1 Bi2 76.40(18) . . ?
Bi1 Mo1 Mo2 58.629(12) . . ?
Bi1 Mo1 Bi2 58.818(11) . . ?
Bi2 Mo1 Mo2 55.606(12) . . ?
C8 Mo2 C11 58.5(2) . . ?
C8 Mo2 C12 35.05(19) . . ?
C8 Mo2 Mo1 108.67(16) . . ?
C8 Mo2 Bi1 150.48(16) . . ?
C8 Mo2 Bi2 139.02(15) . . ?
C9 Mo2 C8 35.9(2) . . ?
C9 Mo2 C10 35.41(19) . . ?
C9 Mo2 C11 58.8(2) . . ?
C9 Mo2 C12 58.7(2) . . ?
C9 Mo2 Mo1 143.19(16) . . ?
C9 Mo2 Bi1 158.22(15) . . ?
C9 Mo2 Bi2 134.65(16) . . ?
C10 Mo2 C8 58.9(2) . . ?
C10 Mo2 C11 35.01(18) . . ?
C10 Mo2 C12 58.0(2) . . ?
C10 Mo2 Mo1 132.77(13) . . ?
C10 Mo2 Bi1 150.57(15) . . ?
C10 Mo2 Bi2 99.25(14) . . ?
C11 Mo2 C12 34.7(2) . . ?
C11 Mo2 Mo1 98.06(14) . . ?
C11 Mo2 Bi1 141.03(14) . . ?
C11 Mo2 Bi2 83.45(14) . . ?
C12 Mo2 Mo1 85.76(14) . . ?
C12 Mo2 Bi1 141.36(14) . . ?
C12 Mo2 Bi2 104.42(15) . . ?
C13 Mo2 C8 83.2(2) . . ?
C13 Mo2 C9 95.9(2) . . ?
C13 Mo2 C10 131.2(2) . . ?
C13 Mo2 C11 140.8(2) . . ?
C13 Mo2 C12 107.8(2) . . ?
C13 Mo2 Mo1 85.57(17) . . ?
C13 Mo2 Bi1 71.46(17) . . ?
C13 Mo2 Bi2 129.11(17) . . ?
C14 Mo2 C8 121.8(2) . . ?
C14 Mo2 C9 88.2(2) . . ?
C14 Mo2 C10 85.3(2) . . ?
C14 Mo2 C11 115.2(2) . . ?
C14 Mo2 C12 142.7(2) . . ?
C14 Mo2 C13 90.9(2) . . ?
C14 Mo2 Mo1 128.58(16) . . ?
C14 Mo2 Bi1 74.66(16) . . ?
C14 Mo2 Bi2 86.30(16) . . ?
Bi1 Mo2 Mo1 55.623(12) . . ?
Bi2 Mo2 Mo1 58.640(12) . . ?
Bi2 Mo2 Bi1 58.828(11) . . ?
C15 Mo3 C17 59.1(2) . . ?
C15 Mo3 C18 58.3(2) . . ?
C15 Mo3 C19 35.1(2) . . ?
C15 Mo3 Mo4 130.13(16) . . ?
C15 Mo3 Bi3 151.38(18) . . ?
C15 Mo3 Bi4 98.34(18) . . ?
C16 Mo3 C15 35.8(2) . . ?
C16 Mo3 C17 35.5(2) . . ?
C16 Mo3 C18 58.7(2) . . ?
C16 Mo3 C19 59.0(2) . . ?
C16 Mo3 Mo4 141.37(16) . . ?
C16 Mo3 Bi3 159.64(15) . . ?
C16 Mo3 Bi4 134.12(16) . . ?
C17 Mo3 C18 35.30(18) . . ?
C17 Mo3 C19 58.8(2) . . ?
C17 Mo3 Mo4 107.72(15) . . ?
C17 Mo3 Bi3 149.48(16) . . ?
C17 Mo3 Bi4 139.28(14) . . ?
C18 Mo3 Mo4 83.54(15) . . ?
C18 Mo3 Bi3 139.47(15) . . ?
C18 Mo3 Bi4 104.59(14) . . ?
C19 Mo3 C18 34.9(2) . . ?
C19 Mo3 Mo4 95.38(15) . . ?
C19 Mo3 Bi3 140.12(15) . . ?
C19 Mo3 Bi4 83.04(15) . . ?
C20 Mo3 C15 85.6(2) . . ?
C20 Mo3 C16 87.0(2) . . ?
C20 Mo3 C17 119.7(2) . . ?
C20 Mo3 C18 142.7(2) . . ?
C20 Mo3 C19 116.6(2) . . ?
C20 Mo3 Mo4 131.58(17) . . ?
C20 Mo3 Bi3 77.12(17) . . ?
C20 Mo3 Bi4 88.46(17) . . ?
C21 Mo3 C15 133.2(2) . . ?
C21 Mo3 C16 97.4(2) . . ?
C21 Mo3 C17 83.5(2) . . ?
C21 Mo3 C18 107.0(2) . . ?
C21 Mo3 C19 140.8(2) . . ?
C21 Mo3 C20 90.3(2) . . ?
C21 Mo3 Mo4 85.26(16) . . ?
C21 Mo3 Bi3 70.31(17) . . ?
C21 Mo3 Bi4 128.23(17) . . ?
Bi3 Mo3 Mo4 56.025(12) . . ?
Bi4 Mo3 Mo4 58.823(12) . . ?
Bi4 Mo3 Bi3 59.033(11) . . ?
C22 Mo4 Mo3 96.57(14) . . ?
C22 Mo4 Bi3 86.29(13) . . ?
C22 Mo4 Bi4 142.72(13) . . ?
C23 Mo4 C22 35.04(19) . . ?
C23 Mo4 Mo3 83.43(14) . . ?
C23 Mo4 Bi3 106.60(13) . . ?
C23 Mo4 Bi4 138.77(14) . . ?
C24 Mo4 C22 58.5(2) . . ?
C24 Mo4 C23 34.76(18) . . ?
C24 Mo4 C26 59.1(2) . . ?
C24 Mo4 Mo3 106.26(16) . . ?
C24 Mo4 Bi3 141.11(14) . . ?
C24 Mo4 Bi4 146.08(16) . . ?
C25 Mo4 C22 59.1(2) . . ?
C25 Mo4 C23 58.9(2) . . ?
C25 Mo4 C24 36.0(2) . . ?
C25 Mo4 C26 35.74(19) . . ?
C25 Mo4 Mo3 141.01(15) . . ?
C25 Mo4 Bi3 137.90(16) . . ?
C25 Mo4 Bi4 157.81(15) . . ?
C26 Mo4 C22 35.12(19) . . ?
C26 Mo4 C23 58.5(2) . . ?
C26 Mo4 Mo3 131.52(14) . . ?
C26 Mo4 Bi3 102.17(14) . . ?
C26 Mo4 Bi4 154.80(15) . . ?
C27 Mo4 C22 141.4(2) . . ?
C27 Mo4 C23 109.2(2) . . ?
C27 Mo4 C24 83.1(2) . . ?
C27 Mo4 C25 92.8(2) . . ?
C27 Mo4 C26 128.1(2) . . ?
C27 Mo4 Mo3 90.18(16) . . ?
C27 Mo4 Bi3 128.36(16) . . ?
C27 Mo4 Bi4 69.75(16) . . ?
C28 Mo4 C22 113.7(2) . . ?
C28 Mo4 C23 142.8(2) . . ?
C28 Mo4 C24 123.8(2) . . ?
C28 Mo4 C25 89.4(2) . . ?
C28 Mo4 C26 84.5(2) . . ?
C28 Mo4 C27 89.8(2) . . ?
C28 Mo4 Mo3 129.52(15) . . ?
C28 Mo4 Bi3 83.22(15) . . ?
C28 Mo4 Bi4 77.32(16) . . ?
Bi3 Mo4 Mo3 58.459(12) . . ?
Bi3 Mo4 Bi4 58.775(10) . . ?
Bi4 Mo4 Mo3 55.679(12) . . ?
C29 Hg1 Bi1 90.11(14) . . ?
C42 Hg1 C29 175.0(2) . . ?
C42 Hg1 Bi1 85.11(14) . . ?
C30 Hg2 C35 175.6(2) . . ?
C30 Hg2 Bi3 81.48(15) . . ?
C35 Hg2 Bi3 95.34(15) . . ?
C36 Hg3 C41 176.2(2) . . ?
Mo1 Bi1 Mo2 65.748(13) . . ?
Mo1 Bi1 Hg1 136.466(12) . . ?
Mo2 Bi1 Hg1 154.604(13) . . ?
Bi2 Bi1 Mo1 62.318(11) . . ?
Bi2 Bi1 Mo2 58.851(10) . . ?
Bi2 Bi1 Hg1 115.272(10) . . ?
Mo2 Bi2 Mo1 65.754(13) . . ?
Bi1 Bi2 Mo1 58.864(11) . . ?
Bi1 Bi2 Mo2 62.321(11) . . ?
Mo3 Bi3 Hg2 135.770(12) . . ?
Mo4 Bi3 Mo3 65.516(13) . . ?
Mo4 Bi3 Hg2 151.703(12) . . ?
Bi4 Bi3 Mo3 58.900(11) . . ?
Bi4 Bi3 Mo4 62.207(10) . . ?
Bi4 Bi3 Hg2 108.984(9) . . ?
Mo3 Bi4 Mo4 65.498(13) . . ?
Mo3 Bi4 Bi3 62.067(11) . . ?
Bi3 Bi4 Mo4 59.018(10) . . ?

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 C2 C3 C4 0.5(7) . . . . ?
C1 C2 C3 Mo1 -65.6(4) . . . . ?
C2 C1 C5 C4 0.4(7) . . . . ?
C2 C1 C5 Mo1 63.5(4) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C2 C3 C4 Mo1 -64.3(4) . . . . ?
C3 C4 C5 C1 -0.1(7) . . . . ?
C3 C4 C5 Mo1 -62.5(4) . . . . ?
C5 C1 C2 C3 -0.6(7) . . . . ?
C5 C1 C2 Mo1 -65.7(4) . . . . ?
C8 C9 C10 C11 -1.1(6) . . . . ?
C8 C9 C10 Mo2 -66.3(4) . . . . ?
C9 C8 C12 C11 0.3(6) . . . . ?
C9 C8 C12 Mo2 62.9(4) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C9 C10 C11 Mo2 -63.3(4) . . . . ?
C10 C11 C12 C8 -1.0(6) . . . . ?
C10 C11 C12 Mo2 -62.9(4) . . . . ?
C12 C8 C9 C10 0.5(6) . . . . ?
C12 C8 C9 Mo2 -65.4(4) . . . . ?
C15 C16 C17 C18 -1.7(7) . . . . ?
C15 C16 C17 Mo3 64.4(4) . . . . ?
C16 C15 C19 C18 -0.8(7) . . . . ?
C16 C15 C19 Mo3 -64.4(4) . . . . ?
C16 C17 C18 C19 1.2(7) . . . . ?
C16 C17 C18 Mo3 64.3(4) . . . . ?
C17 C18 C19 C15 -0.2(7) . . . . ?
C17 C18 C19 Mo3 61.5(4) . . . . ?
C19 C15 C16 C17 1.6(7) . . . . ?
C19 C15 C16 Mo3 66.4(4) . . . . ?
C22 C23 C24 C25 -0.8(6) . . . . ?
C22 C23 C24 Mo4 -63.7(4) . . . . ?
C23 C22 C26 C25 0.1(6) . . . . ?
C23 C22 C26 Mo4 63.1(4) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C23 C24 C25 Mo4 -65.2(4) . . . . ?
C24 C25 C26 C22 -0.6(6) . . . . ?
C24 C25 C26 Mo4 -65.9(4) . . . . ?
C26 C22 C23 C24 0.4(6) . . . . ?
C26 C22 C23 Mo4 -62.1(4) . . . . ?
C29 C30 C31 C32 1.9(8) . . . . ?
C29 C30 C31 F1 -178.2(5) . . . . ?
C30 C29 C34 C33 -1.8(8) . . . . ?
C30 C29 C34 F4 179.0(5) . . . . ?
C30 C31 C32 C33 -3.7(9) . . . . ?
C30 C31 C32 F2 179.7(5) . . . . ?
C31 C32 C33 C34 2.7(8) . . . . ?
C31 C32 C33 F3 -179.1(5) . . . . ?
C32 C33 C34 C29 0.1(9) . . . . ?
C32 C33 C34 F4 179.2(5) . . . . ?
C34 C29 C30 C31 0.9(8) . . . . ?
C34 C29 C30 Hg2 -179.3(4) . . . . ?
C35 C36 C37 C38 0.4(9) . . . . ?
C35 C36 C37 F5 178.3(5) . . . . ?
C36 C35 C40 C39 0.0(8) . . . . ?
C36 C35 C40 F8 -179.1(5) . . . . ?
C36 C37 C38 C39 -0.9(9) . . . . ?
C36 C37 C38 F6 176.3(5) . . . . ?
C37 C38 C39 C40 0.9(8) . . . . ?
C37 C38 C39 F7 179.2(5) . . . . ?
C38 C39 C40 C35 -0.5(9) . . . . ?
C38 C39 C40 F8 178.6(5) . . . . ?
C40 C35 C36 C37 0.1(8) . . . . ?
C40 C35 C36 Hg3 -179.9(4) . . . . ?
C41 C42 C43 C44 -1.5(8) . . . . ?
C41 C42 C43 F9 179.1(5) . . . . ?
C42 C41 C46 C45 0.2(8) . . . . ?
C42 C41 C46 F12 179.8(5) . . . . ?
C42 C43 C44 C45 0.5(9) . . . . ?
C42 C43 C44 F10 -178.5(5) . . . . ?
C43 C44 C45 C46 0.9(9) . . . . ?
C43 C44 C45 F11 179.3(5) . . . . ?
C44 C45 C46 C41 -1.2(9) . . . . ?
C44 C45 C46 F12 179.2(5) . . . . ?
C46 C41 C42 C43 1.2(8) . . . . ?
C46 C41 C42 Hg1 -178.0(4) . . . . ?
F1 C31 C32 C33 176.4(5) . . . . ?
F1 C31 C32 F2 -0.2(8) . . . . ?
F2 C32 C33 C34 179.4(5) . . . . ?
F2 C32 C33 F3 -2.4(8) . . . . ?
F3 C33 C34 C29 -178.2(5) . . . . ?
F3 C33 C34 F4 0.9(8) . . . . ?
F5 C37 C38 C39 -178.9(5) . . . . ?
F5 C37 C38 F6 -1.7(8) . . . . ?
F6 C38 C39 C40 -176.3(5) . . . . ?
F6 C38 C39 F7 2.0(8) . . . . ?
F7 C39 C40 C35 -178.7(5) . . . . ?
F7 C39 C40 F8 0.4(8) . . . . ?
F9 C43 C44 C45 179.9(5) . . . . ?
F9 C43 C44 F10 1.0(8) . . . . ?
F10 C44 C45 C46 179.8(5) . . . . ?
F10 C44 C45 F11 -1.7(9) . . . . ?
F11 C45 C46 C41 -179.7(5) . . . . ?
F11 C45 C46 F12 0.7(8) . . . . ?
Mo1 C1 C2 C3 65.2(4) . . . . ?
Mo1 C1 C5 C4 -63.0(4) . . . . ?
Mo1 C2 C3 C4 66.1(4) . . . . ?
Mo1 C3 C4 C5 64.1(4) . . . . ?
Mo1 C4 C5 C1 62.4(4) . . . . ?
Mo2 C8 C9 C10 65.9(4) . . . . ?
Mo2 C8 C12 C11 -62.6(4) . . . . ?
Mo2 C9 C10 C11 65.2(4) . . . . ?
Mo2 C10 C11 C12 64.6(4) . . . . ?
Mo2 C11 C12 C8 61.9(4) . . . . ?
Mo3 C15 C16 C17 -64.7(4) . . . . ?
Mo3 C15 C19 C18 63.5(4) . . . . ?
Mo3 C16 C17 C18 -66.2(4) . . . . ?
Mo3 C17 C18 C19 -63.0(4) . . . . ?
Mo3 C18 C19 C15 -61.8(4) . . . . ?
Mo4 C22 C23 C24 62.5(4) . . . . ?
Mo4 C22 C26 C25 -63.0(4) . . . . ?
Mo4 C23 C24 C25 62.9(4) . . . . ?
Mo4 C24 C25 C26 66.1(4) . . . . ?
Mo4 C25 C26 C22 65.3(4) . . . . ?
Hg1 C29 C30 C31 -174.9(4) . . . . ?
Hg1 C29 C30 Hg2 5.0(6) . . . . ?
Hg1 C29 C34 C33 174.1(4) . . . . ?
Hg1 C29 C34 F4 -5.0(7) . . . . ?
Hg1 C42 C43 C44 177.7(4) . . . . ?
Hg1 C42 C43 F9 -1.7(7) . . . . ?
Hg2 C30 C31 C32 -178.0(4) . . . . ?
Hg2 C30 C31 F1 1.9(7) . . . . ?
Hg2 C35 C36 C37 -177.6(4) . . . . ?
Hg2 C35 C36 Hg3 2.5(6) . . . . ?
Hg2 C35 C40 C39 177.7(4) . . . . ?
Hg2 C35 C40 F8 -1.4(7) . . . . ?
Hg3 C36 C37 C38 -179.7(4) . . . . ?
Hg3 C36 C37 F5 -1.8(7) . . . . ?
Hg3 C41 C42 C43 178.9(4) . . . . ?
Hg3 C41 C42 Hg1 -0.3(6) . . . . ?
Hg3 C41 C46 C45 -177.6(4) . . . . ?
Hg3 C41 C46 F12 2.0(7) . . . . ?

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
7 -13 20 0.0052 6.5821 -13.4417 20.2272 0.1222 0.9435 0.3080
-5 15 -20 0.0315 -5.0984 15.4718 -20.2623 -0.1134 -0.8805 -0.4602
-8 -11 23 0.0134 -8.3204 -11.0224 22.7787 -0.4951 0.5750 0.6513
4 16 1 0.0353 3.5353 15.7856 0.9968 -0.2330 0.2777 -0.9320
8 11 -23 0.0617 8.3401 11.3796 -22.5146 0.4831 -0.5608 -0.6724
0 -12 -10 0.0429 -0.4907 -12.4101 -9.9649 0.4405 -0.5191 0.7325
-10 -14 7 0.0469 -9.5743 -14.0176 6.7995 -0.1650 -0.1439 0.9757
-16 14 -6 0.0229 -15.8460 14.4129 -5.5425 -0.7485 -0.6399 -0.1739
1 20 -9 0.0430 0.6312 19.6589 -8.8143 -0.2259 -0.1906 -0.9553
17 0 -1 0.0545 17.4669 0.1995 -1.0741 0.6218 0.5335 -0.5733
8 -20 9 0.0452 8.1653 -20.1712 8.5470 0.5468 0.4658 0.6957

_olex2_exptl_crystal_mounting_method 'mineral oil'
_olex2_submission_original_sample_id MF272_3F_2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abs2
_database_code_depnum_ccdc_archive 'CCDC 1486631'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_audit_creation_date             2015-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H10 Mo2 O4 Sb2, 2(C18 F12 Hg3)'
_chemical_formula_sum            'C50 H10 F24 Hg6 Mo2 O4 Sb2'
_chemical_formula_weight         2769.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         (Hg3C18F12)2Mo2Sb2C14O4H10
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.0707(2)
_cell_length_b                   7.4335(2)
_cell_length_c                   33.0847(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.819(2)
_cell_angle_gamma                90
_cell_volume                     2708.64(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5903
_cell_measurement_temperature    122.8(6)
_cell_measurement_theta_max      29.6580
_cell_measurement_theta_min      3.3940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.488
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Crystallization from DCM'
_exptl_crystal_size_max          0.0846
_exptl_crystal_size_mid          0.0643
_exptl_crystal_size_min          0.0294
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            15226
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.899
_diffrn_reflns_theta_min         3.398
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.8(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00   14.00   0.2500  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.9580  -57.0000  150.0000 396

#__ type_ start__ end____ width___ exp.time_
  2 omega -103.00  -35.00   0.2500  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.9580 -178.0000  -90.0000 272

#__ type_ start__ end____ width___ exp.time_
  3 omega -103.00  -40.00   0.2500  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.9580 -178.0000   90.0000 252
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0097608000
_diffrn_orient_matrix_UB_12      0.0519773000
_diffrn_orient_matrix_UB_13      0.0180105000
_diffrn_orient_matrix_UB_21      0.0031154000
_diffrn_orient_matrix_UB_22      0.0791789000
_diffrn_orient_matrix_UB_23      -0.0118156000
_diffrn_orient_matrix_UB_31      -0.0635866000
_diffrn_orient_matrix_UB_32      0.0118503000
_diffrn_orient_matrix_UB_33      -0.0000258000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5031
_reflns_number_total             6532
_reflns_odcompleteness_completeness 96.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.006
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0377
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1398(4) 0.6719(6) 0.81092(15) 0.0222(10) Uani 1 1 d . . . . .
C2 C -0.0059(5) 0.4269(7) 0.76069(15) 0.0294(12) Uani 1 1 d . . . . .
C3 C -0.0597(5) 0.7213(6) 0.71079(16) 0.0320(13) Uani 1 1 d . . . . .
H3 H -0.1234 0.6426 0.7034 0.038 Uiso 1 1 calc R . . . .
C4 C -0.0475(4) 0.8273(6) 0.74590(16) 0.0322(12) Uani 1 1 d . . . . .
H4 H -0.1012 0.8318 0.7657 0.039 Uiso 1 1 calc R . . . .
C5 C 0.0632(4) 0.9279(6) 0.74566(16) 0.0325(12) Uani 1 1 d . . . . .
H5 H 0.0946 1.0085 0.7655 0.039 Uiso 1 1 calc R . . . .
C6 C 0.1153(4) 0.8823(6) 0.71000(16) 0.0292(12) Uani 1 1 d . . . . .
H6 H 0.1870 0.9289 0.7019 0.035 Uiso 1 1 calc R . . . .
C7 C 0.0397(5) 0.7528(6) 0.68844(16) 0.0333(13) Uani 1 1 d . . . . .
H7 H 0.0533 0.6987 0.6640 0.040 Uiso 1 1 calc R . . . .
C8 C 0.1707(4) 0.3222(6) 0.59301(13) 0.0204(10) Uani 1 1 d . . . . .
C9 C 0.1211(4) 0.4716(6) 0.57121(14) 0.0215(11) Uani 1 1 d . . . . .
C10 C 0.0013(4) 0.4638(6) 0.55484(14) 0.0254(11) Uani 1 1 d . . . . .
C11 C -0.0708(4) 0.3142(6) 0.55880(14) 0.0252(11) Uani 1 1 d . . . . .
C12 C -0.0224(4) 0.1675(6) 0.58047(15) 0.0261(11) Uani 1 1 d . . . . .
C13 C 0.0967(4) 0.1742(6) 0.59714(13) 0.0221(10) Uani 1 1 d . . . . .
C14 C 0.3345(4) 0.9082(6) 0.54672(14) 0.0189(10) Uani 1 1 d . . . . .
C15 C 0.4578(4) 0.9078(6) 0.56167(13) 0.0203(10) Uani 1 1 d . . . . .
C16 C 0.5280(4) 1.0549(6) 0.55300(13) 0.0193(10) Uani 1 1 d . . . . .
C17 C 0.4803(4) 1.2006(6) 0.53066(14) 0.0220(10) Uani 1 1 d . . . . .
C18 C 0.3589(4) 1.1992(6) 0.51609(13) 0.0210(10) Uani 1 1 d . . . . .
C19 C 0.2880(4) 1.0498(6) 0.52421(14) 0.0195(10) Uani 1 1 d . . . . .
C20 C 0.6105(4) 0.4673(6) 0.62388(13) 0.0206(10) Uani 1 1 d . . . . .
C21 C 0.5367(4) 0.3224(6) 0.63417(13) 0.0210(10) Uani 1 1 d . . . . .
C22 C 0.5916(4) 0.1740(6) 0.65316(14) 0.0247(11) Uani 1 1 d . . . . .
C23 C 0.7150(4) 0.1630(6) 0.66337(15) 0.0300(12) Uani 1 1 d . . . . .
C24 C 0.7880(4) 0.3041(7) 0.65374(14) 0.0274(11) Uani 1 1 d . . . . .
C25 C 0.7341(4) 0.4518(6) 0.63437(14) 0.0242(11) Uani 1 1 d . . . . .
O1 O 0.1511(3) 0.7141(4) 0.84485(10) 0.0278(8) Uani 1 1 d . . . . .
O2 O -0.0793(3) 0.3219(5) 0.76322(10) 0.0367(9) Uani 1 1 d . . . . .
F1 F -0.0500(2) 0.6039(4) 0.53354(9) 0.0337(7) Uani 1 1 d . . . . .
F2 F -0.1864(2) 0.3107(4) 0.54193(9) 0.0391(8) Uani 1 1 d . . . . .
F3 F -0.0909(2) 0.0208(4) 0.58504(9) 0.0384(8) Uani 1 1 d . . . . .
F4 F 0.1413(2) 0.0272(3) 0.61790(8) 0.0312(7) Uani 1 1 d . . . . .
F5 F 0.6478(2) 1.0583(3) 0.56622(8) 0.0260(6) Uani 1 1 d . . . . .
F6 F 0.5489(2) 1.3439(3) 0.52348(8) 0.0290(6) Uani 1 1 d . . . . .
F7 F 0.3132(2) 1.3384(3) 0.49368(8) 0.0290(6) Uani 1 1 d . . . . .
F8 F 0.1699(2) 1.0543(3) 0.50891(8) 0.0271(6) Uani 1 1 d . . . . .
F9 F 0.5238(2) 0.0310(3) 0.66290(9) 0.0347(7) Uani 1 1 d . . . . .
F10 F 0.7651(3) 0.0172(4) 0.68244(10) 0.0457(8) Uani 1 1 d . . . . .
F11 F 0.9082(2) 0.2959(4) 0.66383(9) 0.0418(8) Uani 1 1 d . . . . .
F12 F 0.8085(2) 0.5870(4) 0.62429(9) 0.0363(7) Uani 1 1 d . . . . .
Mo1 Mo 0.10938(3) 0.62551(5) 0.75211(2) 0.02076(9) Uani 1 1 d . . . . .
Sb1 Sb 0.22385(3) 0.36833(4) 0.70946(2) 0.02317(8) Uani 1 1 d . . . . .
Hg1 Hg 0.35103(2) 0.31469(2) 0.61664(2) 0.01947(5) Uani 1 1 d . . . . .
Hg2 Hg 0.22200(2) 0.69477(2) 0.55847(2) 0.01959(5) Uani 1 1 d . . . . .
Hg3 Hg 0.54022(2) 0.69251(2) 0.59347(2) 0.01959(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.160(5) . ?
C1 Mo1 1.971(5) . ?
C2 O2 1.136(5) . ?
C2 Mo1 1.991(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.399(7) . ?
C3 C7 1.406(7) . ?
C3 Mo1 2.315(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.436(7) . ?
C4 Mo1 2.288(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.407(7) . ?
C5 Mo1 2.310(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.420(7) . ?
C6 Mo1 2.368(5) . ?
C7 H7 0.9300 . ?
C7 Mo1 2.366(5) . ?
C8 C9 1.405(6) . ?
C8 C13 1.387(6) . ?
C8 Hg1 2.070(4) . ?
C9 C10 1.382(6) . ?
C9 Hg2 2.067(4) . ?
C10 C11 1.383(6) . ?
C10 F1 1.350(5) . ?
C11 C12 1.383(6) . ?
C11 F2 1.344(5) . ?
C12 C13 1.377(6) . ?
C12 F3 1.346(5) . ?
C13 F4 1.357(5) . ?
C14 C15 1.404(5) . ?
C14 C19 1.360(6) . ?
C14 Hg2 2.078(4) . ?
C15 C16 1.388(6) . ?
C15 Hg3 2.075(4) . ?
C16 C17 1.385(6) . ?
C16 F5 1.354(4) . ?
C17 C18 1.381(6) . ?
C17 F6 1.343(5) . ?
C18 C19 1.402(6) . ?
C18 F7 1.342(5) . ?
C19 F8 1.354(4) . ?
C20 C21 1.414(6) . ?
C20 C25 1.382(6) . ?
C20 Hg3 2.064(4) . ?
C21 C22 1.380(6) . ?
C21 Hg1 2.079(4) . ?
C22 C23 1.376(6) . ?
C22 F9 1.359(5) . ?
C23 C24 1.381(7) . ?
C23 F10 1.345(5) . ?
C24 C25 1.376(6) . ?
C24 F11 1.341(5) . ?
C25 F12 1.362(5) . ?
Mo1 Mo1 3.1308(8) 2_556 ?
Mo1 Sb1 2.7594(5) . ?
Mo1 Sb1 2.8643(5) 2_556 ?
Sb1 Mo1 2.8642(5) 2_556 ?
Sb1 Sb1 2.6862(6) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mo1 173.4(4) . . ?
O2 C2 Mo1 173.7(4) . . ?
C4 C3 H3 125.4 . . ?
C4 C3 C7 109.2(4) . . ?
C4 C3 Mo1 71.3(3) . . ?
C7 C3 H3 125.4 . . ?
C7 C3 Mo1 74.5(3) . . ?
Mo1 C3 H3 120.5 . . ?
C3 C4 H4 126.3 . . ?
C3 C4 C5 107.4(5) . . ?
C3 C4 Mo1 73.4(3) . . ?
C5 C4 H4 126.3 . . ?
C5 C4 Mo1 72.6(3) . . ?
Mo1 C4 H4 119.6 . . ?
C4 C5 H5 126.2 . . ?
C4 C5 Mo1 71.0(3) . . ?
C6 C5 C4 107.6(5) . . ?
C6 C5 H5 126.2 . . ?
C6 C5 Mo1 74.8(3) . . ?
Mo1 C5 H5 119.9 . . ?
C5 C6 H6 125.9 . . ?
C5 C6 C7 108.3(5) . . ?
C5 C6 Mo1 70.3(3) . . ?
C7 C6 H6 125.9 . . ?
C7 C6 Mo1 72.5(3) . . ?
Mo1 C6 H6 123.0 . . ?
C3 C7 C6 107.6(5) . . ?
C3 C7 H7 126.2 . . ?
C3 C7 Mo1 70.6(3) . . ?
C6 C7 H7 126.2 . . ?
C6 C7 Mo1 72.6(3) . . ?
Mo1 C7 H7 122.3 . . ?
C9 C8 Hg1 121.8(3) . . ?
C13 C8 C9 118.3(4) . . ?
C13 C8 Hg1 119.9(3) . . ?
C8 C9 Hg2 123.2(3) . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 Hg2 118.1(3) . . ?
C9 C10 C11 122.4(4) . . ?
F1 C10 C9 120.6(4) . . ?
F1 C10 C11 117.0(4) . . ?
C10 C11 C12 119.1(4) . . ?
F2 C11 C10 120.7(4) . . ?
F2 C11 C12 120.2(4) . . ?
C13 C12 C11 118.9(4) . . ?
F3 C12 C11 120.3(4) . . ?
F3 C12 C13 120.8(4) . . ?
C12 C13 C8 122.7(4) . . ?
F4 C13 C8 120.0(4) . . ?
F4 C13 C12 117.3(4) . . ?
C15 C14 Hg2 120.8(3) . . ?
C19 C14 C15 119.7(4) . . ?
C19 C14 Hg2 119.5(3) . . ?
C14 C15 Hg3 122.8(3) . . ?
C16 C15 C14 118.0(4) . . ?
C16 C15 Hg3 119.1(3) . . ?
C17 C16 C15 122.4(4) . . ?
F5 C16 C15 119.9(4) . . ?
F5 C16 C17 117.8(4) . . ?
C18 C17 C16 119.0(4) . . ?
F6 C17 C16 121.5(4) . . ?
F6 C17 C18 119.5(4) . . ?
C17 C18 C19 118.9(4) . . ?
F7 C18 C17 119.1(4) . . ?
F7 C18 C19 121.9(4) . . ?
C14 C19 C18 122.0(4) . . ?
F8 C19 C14 121.5(4) . . ?
F8 C19 C18 116.6(4) . . ?
C21 C20 Hg3 122.4(3) . . ?
C25 C20 C21 117.3(4) . . ?
C25 C20 Hg3 120.3(3) . . ?
C20 C21 Hg1 122.2(3) . . ?
C22 C21 C20 118.7(4) . . ?
C22 C21 Hg1 118.8(3) . . ?
C23 C22 C21 122.7(4) . . ?
F9 C22 C21 120.3(4) . . ?
F9 C22 C23 117.0(4) . . ?
C22 C23 C24 119.2(4) . . ?
F10 C23 C22 121.0(5) . . ?
F10 C23 C24 119.8(4) . . ?
C25 C24 C23 118.5(4) . . ?
F11 C24 C23 119.8(4) . . ?
F11 C24 C25 121.6(4) . . ?
C24 C25 C20 123.7(4) . . ?
F12 C25 C20 119.0(4) . . ?
F12 C25 C24 117.3(4) . . ?
C1 Mo1 C2 92.1(2) . . ?
C1 Mo1 C3 125.18(19) . . ?
C1 Mo1 C4 91.51(18) . . ?
C1 Mo1 C5 86.28(18) . . ?
C1 Mo1 C6 115.32(18) . . ?
C1 Mo1 C7 144.74(17) . . ?
C1 Mo1 Mo1 88.44(13) . 2_556 ?
C1 Mo1 Sb1 125.77(12) . . ?
C1 Mo1 Sb1 68.93(12) . 2_556 ?
C2 Mo1 C3 79.68(19) . . ?
C2 Mo1 C4 90.41(19) . . ?
C2 Mo1 C5 126.55(19) . . ?
C2 Mo1 C6 137.57(18) . . ?
C2 Mo1 C7 105.52(19) . . ?
C2 Mo1 Mo1 131.40(13) . 2_556 ?
C2 Mo1 Sb1 83.88(14) . . ?
C2 Mo1 Sb1 80.53(13) . 2_556 ?
C3 Mo1 C6 58.24(17) . . ?
C3 Mo1 C7 34.92(18) . . ?
C3 Mo1 Mo1 136.19(14) . 2_556 ?
C3 Mo1 Sb1 107.27(13) . . ?
C3 Mo1 Sb1 156.00(12) . 2_556 ?
C4 Mo1 C3 35.36(17) . . ?
C4 Mo1 C5 36.39(17) . . ?
C4 Mo1 C6 59.00(18) . . ?
C4 Mo1 C7 58.79(19) . . ?
C4 Mo1 Mo1 138.18(13) . 2_556 ?
C4 Mo1 Sb1 157.91(14) . 2_556 ?
C4 Mo1 Sb1 142.36(14) . . ?
C5 Mo1 C3 59.20(17) . . ?
C5 Mo1 C6 34.97(17) . . ?
C5 Mo1 C7 58.63(18) . . ?
C5 Mo1 Mo1 101.99(13) . 2_556 ?
C5 Mo1 Sb1 137.37(14) . . ?
C5 Mo1 Sb1 144.80(12) . 2_556 ?
C6 Mo1 Mo1 83.49(12) . 2_556 ?
C6 Mo1 Sb1 102.47(12) . . ?
C6 Mo1 Sb1 138.08(12) . 2_556 ?
C7 Mo1 C6 34.90(17) . . ?
C7 Mo1 Mo1 101.32(14) . 2_556 ?
C7 Mo1 Sb1 86.97(13) . . ?
C7 Mo1 Sb1 143.08(13) . 2_556 ?
Sb1 Mo1 Mo1 54.593(11) 2_556 2_556 ?
Sb1 Mo1 Mo1 57.778(12) . 2_556 ?
Sb1 Mo1 Sb1 57.029(14) . 2_556 ?
Mo1 Sb1 Mo1 67.629(17) . 2_556 ?
Sb1 Sb1 Mo1 59.523(12) 2_556 2_556 ?
Sb1 Sb1 Mo1 63.451(12) 2_556 . ?
C8 Hg1 C21 173.27(18) . . ?
C9 Hg2 C14 175.90(17) . . ?
C20 Hg3 C15 175.71(17) . . ?

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
C3 C4 C5 C6 0.7(5) . . . . ?
C3 C4 C5 Mo1 -65.7(3) . . . . ?
C4 C3 C7 C6 -0.3(5) . . . . ?
C4 C3 C7 Mo1 63.3(3) . . . . ?
C4 C5 C6 C7 -0.9(5) . . . . ?
C4 C5 C6 Mo1 -63.9(3) . . . . ?
C5 C6 C7 C3 0.8(5) . . . . ?
C5 C6 C7 Mo1 -61.5(3) . . . . ?
C7 C3 C4 C5 -0.2(5) . . . . ?
C7 C3 C4 Mo1 -65.4(3) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C8 C9 C10 F1 -179.7(4) . . . . ?
C9 C8 C13 C12 0.7(7) . . . . ?
C9 C8 C13 F4 179.9(4) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C9 C10 C11 F2 -179.0(4) . . . . ?
C10 C11 C12 C13 -0.6(7) . . . . ?
C10 C11 C12 F3 179.5(4) . . . . ?
C11 C12 C13 C8 -0.2(7) . . . . ?
C11 C12 C13 F4 -179.5(4) . . . . ?
C13 C8 C9 C10 -0.2(7) . . . . ?
C13 C8 C9 Hg2 -175.2(3) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C14 C15 C16 F5 -178.8(4) . . . . ?
C15 C14 C19 C18 -1.5(7) . . . . ?
C15 C14 C19 F8 179.3(4) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C15 C16 C17 F6 178.3(4) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C16 C17 C18 F7 -178.6(4) . . . . ?
C17 C18 C19 C14 1.4(7) . . . . ?
C17 C18 C19 F8 -179.4(4) . . . . ?
C19 C14 C15 C16 0.5(7) . . . . ?
C19 C14 C15 Hg3 -176.4(3) . . . . ?
C20 C21 C22 C23 1.6(7) . . . . ?
C20 C21 C22 F9 -178.9(4) . . . . ?
C21 C20 C25 C24 0.5(7) . . . . ?
C21 C20 C25 F12 178.8(4) . . . . ?
C21 C22 C23 C24 -1.2(7) . . . . ?
C21 C22 C23 F10 179.0(4) . . . . ?
C22 C23 C24 C25 0.4(7) . . . . ?
C22 C23 C24 F11 179.4(4) . . . . ?
C23 C24 C25 C20 -0.1(7) . . . . ?
C23 C24 C25 F12 -178.4(4) . . . . ?
C25 C20 C21 C22 -1.2(6) . . . . ?
C25 C20 C21 Hg1 -175.1(3) . . . . ?
F1 C10 C11 C12 -179.8(4) . . . . ?
F1 C10 C11 F2 0.1(7) . . . . ?
F2 C11 C12 C13 179.5(4) . . . . ?
F2 C11 C12 F3 -0.4(7) . . . . ?
F3 C12 C13 C8 179.7(4) . . . . ?
F3 C12 C13 F4 0.4(7) . . . . ?
F5 C16 C17 C18 178.7(4) . . . . ?
F5 C16 C17 F6 -2.4(7) . . . . ?
F6 C17 C18 C19 -179.2(4) . . . . ?
F6 C17 C18 F7 2.5(6) . . . . ?
F7 C18 C19 C14 179.6(4) . . . . ?
F7 C18 C19 F8 -1.2(6) . . . . ?
F9 C22 C23 C24 179.3(4) . . . . ?
F9 C22 C23 F10 -0.5(7) . . . . ?
F10 C23 C24 C25 -179.8(4) . . . . ?
F10 C23 C24 F11 -0.7(7) . . . . ?
F11 C24 C25 C20 -179.1(4) . . . . ?
F11 C24 C25 F12 2.6(7) . . . . ?
Mo1 C3 C4 C5 65.2(3) . . . . ?
Mo1 C3 C7 C6 -63.6(3) . . . . ?
Mo1 C4 C5 C6 66.4(3) . . . . ?
Mo1 C5 C6 C7 62.9(3) . . . . ?
Mo1 C6 C7 C3 62.3(3) . . . . ?
Hg1 C8 C9 C10 177.3(3) . . . . ?
Hg1 C8 C9 Hg2 2.3(6) . . . . ?
Hg1 C8 C13 C12 -176.9(4) . . . . ?
Hg1 C8 C13 F4 2.4(6) . . . . ?
Hg1 C21 C22 C23 175.6(4) . . . . ?
Hg1 C21 C22 F9 -4.9(6) . . . . ?
Hg2 C9 C10 C11 174.6(4) . . . . ?
Hg2 C9 C10 F1 -4.5(6) . . . . ?
Hg2 C14 C15 C16 -179.5(3) . . . . ?
Hg2 C14 C15 Hg3 3.5(5) . . . . ?
Hg2 C14 C19 C18 178.6(3) . . . . ?
Hg2 C14 C19 F8 -0.6(6) . . . . ?
Hg3 C15 C16 C17 177.6(3) . . . . ?
Hg3 C15 C16 F5 -1.7(6) . . . . ?
Hg3 C20 C21 C22 177.6(3) . . . . ?
Hg3 C20 C21 Hg1 3.8(5) . . . . ?
Hg3 C20 C25 C24 -178.4(4) . . . . ?
Hg3 C20 C25 F12 -0.1(6) . . . . ?

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
-15 1 -6 0.0469 -15.0816 1.3995 -5.6362 -0.1760 0.1304 0.9757
-1 1 -46 0.0181 -1.0934 0.8572 -45.8236 -0.7914 0.6059 0.0809
15 -1 4 0.0283 15.2008 -1.3817 3.9488 0.1477 -0.1087 -0.9830
9 -1 35 0.0328 9.0460 -1.3591 34.6076 0.6410 -0.4883 -0.5922
-9 0 41 0.0332 -8.6758 0.0652 41.2187 0.6611 -0.5089 0.5514
-1 10 -8 0.0100 -0.5293 10.3193 -7.6973 0.3926 0.9064 0.1561
16 0 -5 0.0181 15.5918 -0.4480 -5.1417 0.0363 0.0739 -0.9966
-1 -10 8 0.0181 -0.6328 -10.3146 8.1024 -0.3964 -0.9144 -0.0822

_olex2_exptl_crystal_mounting_method 'mineral oil'
_olex2_submission_original_sample_id MF179
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abs2
_database_code_depnum_ccdc_archive 'CCDC 1486632'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_audit_creation_date             2015-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 F12 Hg3), C20 H20 As5 Cr4, 3(C H2 Cl2)'
_chemical_formula_sum            'C59 H26 As5 Cl6 Cr4 F24 Hg6'
_chemical_formula_weight         3189.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         Hg6F24Cr4Cl6As5C59H26
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.18520(10)
_cell_length_b                   19.78690(10)
_cell_length_c                   18.72880(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.0540(10)
_cell_angle_gamma                90
_cell_volume                     7021.16(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14637
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      66.3990
_cell_measurement_theta_min      3.7640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    33.451
_exptl_absorpt_correction_T_max  0.340
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5756
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Crystallization from DCM.'
_exptl_crystal_size_max          0.2399
_exptl_crystal_size_mid          0.0808
_exptl_crystal_size_min          0.0495
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21971
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.545
_diffrn_reflns_theta_max         67.679
_diffrn_reflns_theta_min         3.229
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   79.00  117.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5681   86.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega    0.00   96.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5681 -125.0000   60.0000 192

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00   46.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5681  -57.0000 -180.0000 134

#__ type_ start__ end____ width___ exp.time_
  4 omega  130.00  156.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   94.00  131.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000 -162.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   27.00   77.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  7 omega   10.00   81.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -120.0000 142

#__ type_ start__ end____ width___ exp.time_
  8 omega   16.00   48.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000    0.0000 64

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00   81.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega    9.00   61.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000 -162.0000 104

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00   69.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega   17.00   43.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   53.00   79.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   35.00   88.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   30.0000 106

#__ type_ start__ end____ width___ exp.time_
 15 omega   62.00  125.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   30.0000 126

#__ type_ start__ end____ width___ exp.time_
 16 omega   71.00  113.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 17 omega  125.00  160.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 18 omega   34.00   70.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -120.0000 72

#__ type_ start__ end____ width___ exp.time_
 19 omega   16.00   61.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 20 omega   42.00  119.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000   60.0000 154

#__ type_ start__ end____ width___ exp.time_
 21 omega -116.00  -27.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5681  -57.0000  120.0000 178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0492605000
_diffrn_orient_matrix_UB_12      -0.0335008000
_diffrn_orient_matrix_UB_13      -0.0471296000
_diffrn_orient_matrix_UB_21      -0.0097539000
_diffrn_orient_matrix_UB_22      0.0609102000
_diffrn_orient_matrix_UB_23      -0.0518547000
_diffrn_orient_matrix_UB_31      0.0639567000
_diffrn_orient_matrix_UB_32      0.0350279000
_diffrn_orient_matrix_UB_33      0.0450599000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5652
_reflns_number_total             6190
_reflns_odcompleteness_completeness 98.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.605
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl4(0.5) C30(0.5) H30A(0.5) H30B(0.5) Cl3(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B)
3.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C20(H20), C19(H19), C22(H22), C27(H27), C28(H28), C21(H21),
 C23(H23), C24(H24), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg2 Hg 0.50134(2) 0.52116(2) 0.38678(2) 0.02617(6) Uani 1 1 d . . . . .
Hg1 Hg 0.53004(2) 0.64193(2) 0.53547(2) 0.02288(6) Uani 1 1 d . . . . .
Hg3 Hg 0.35856(2) 0.61309(2) 0.43430(2) 0.02388(6) Uani 1 1 d . . . . .
As3 As 0.5000 0.63094(3) 0.2500 0.01973(15) Uani 1 2 d S T P . .
As2 As 0.47669(2) 0.69957(2) 0.35225(3) 0.01973(11) Uani 1 1 d . . . . .
As1 As 0.56344(3) 0.85797(2) 0.27778(3) 0.02178(11) Uani 1 1 d . . . . .
Cr1 Cr 0.57475(4) 0.73175(4) 0.27957(4) 0.01779(15) Uani 1 1 d . . . . .
Cr2 Cr 0.47319(4) 0.81870(4) 0.34623(4) 0.01965(16) Uani 1 1 d . . . . .
Cl1 Cl 0.66129(10) 0.79150(10) 0.54267(11) 0.0632(5) Uani 1 1 d . . . . .
Cl2 Cl 0.66039(11) 0.91166(11) 0.63082(14) 0.0761(6) Uani 1 1 d . . . . .
F10 F 0.39151(18) 0.78791(18) 0.71213(18) 0.0422(8) Uani 1 1 d . . . . .
F9 F 0.50925(16) 0.73930(17) 0.66688(18) 0.0380(7) Uani 1 1 d . . . . .
F8 F 0.43387(19) 0.40448(17) 0.2770(2) 0.0458(8) Uani 1 1 d . . . . .
F7 F 0.2992(2) 0.37752(18) 0.21794(19) 0.0467(9) Uani 1 1 d . . . . .
F6 F 0.19363(18) 0.4614(2) 0.2409(2) 0.0482(9) Uani 1 1 d . . . . .
F5 F 0.22067(17) 0.56818(18) 0.3311(2) 0.0433(8) Uani 1 1 d . . . . .
F1 F 0.6479(2) 0.45624(17) 0.37842(19) 0.0435(8) Uani 1 1 d . . . . .
C7 C 0.3989(3) 0.5017(3) 0.3361(3) 0.0279(11) Uani 1 1 d . . . . .
F4 F 0.69376(15) 0.63781(16) 0.59724(18) 0.0347(7) Uani 1 1 d . . . . .
F2 F 0.77815(19) 0.47116(19) 0.4545(2) 0.0531(10) Uani 1 1 d . . . . .
C29 C 0.6496(4) 0.8237(4) 0.6279(4) 0.0552(19) Uani 1 1 d . . . . .
H29A H 0.6027 0.8123 0.6373 0.066 Uiso 1 1 calc R . . . .
H29B H 0.6837 0.8030 0.6653 0.066 Uiso 1 1 calc R . . . .
C14 C 0.4409(3) 0.6861(2) 0.5660(3) 0.0248(10) Uani 1 1 d . . . . .
C12 C 0.3826(3) 0.4476(3) 0.2907(3) 0.0347(12) Uani 1 1 d . . . . .
C25 C 0.5081(3) 0.8899(3) 0.4369(3) 0.0350(12) Uani 1 1 d . . . . .
H25 H 0.5536 0.9072 0.4462 0.042 Uiso 1 1 calc R . . . .
C1 C 0.6121(3) 0.5859(2) 0.5048(3) 0.0258(10) Uani 1 1 d . . . . .
C2 C 0.6006(3) 0.5395(3) 0.4477(3) 0.0267(10) Uani 1 1 d . . . . .
C20 C 0.6798(2) 0.6945(3) 0.2587(3) 0.0272(11) Uani 1 1 d . . . . .
H20 H 0.6877 0.6786 0.2140 0.033 Uiso 1 1 calc R . . . .
F12 F 0.24977(14) 0.68070(16) 0.51873(18) 0.0337(7) Uani 1 1 d . . . . .
C19 C 0.6576(2) 0.6553(3) 0.3143(3) 0.0287(11) Uani 1 1 d . . . . .
H19 H 0.6479 0.6092 0.3124 0.034 Uiso 1 1 calc R . . . .
C13 C 0.3741(3) 0.6716(2) 0.5272(3) 0.0232(10) Uani 1 1 d . . . . .
C8 C 0.3431(3) 0.5437(3) 0.3504(3) 0.0284(11) Uani 1 1 d . . . . .
C15 C 0.4455(3) 0.7242(3) 0.6273(3) 0.0288(11) Uani 1 1 d . . . . .
C18 C 0.3155(3) 0.6956(3) 0.5537(3) 0.0270(11) Uani 1 1 d . . . . .
C22 C 0.6711(2) 0.7643(3) 0.3540(3) 0.0279(11) Uani 1 1 d . . . . .
H22 H 0.6722 0.8026 0.3830 0.033 Uiso 1 1 calc R . . . .
C16 C 0.3864(3) 0.7498(3) 0.6530(3) 0.0293(11) Uani 1 1 d . . . . .
C27 C 0.3915(3) 0.8773(3) 0.3919(3) 0.0347(12) Uani 1 1 d . . . . .
H27 H 0.3467 0.8848 0.3660 0.042 Uiso 1 1 calc R . . . .
C28 C 0.4112(3) 0.8222(3) 0.4377(3) 0.0296(11) Uani 1 1 d . . . . .
H28 H 0.3820 0.7872 0.4480 0.035 Uiso 1 1 calc R . . . .
C21 C 0.6876(2) 0.7617(3) 0.2828(3) 0.0268(11) Uani 1 1 d . . . . .
H21 H 0.7011 0.7981 0.2568 0.032 Uiso 1 1 calc R . . . .
C4 C 0.7247(3) 0.5092(3) 0.4707(4) 0.0394(14) Uani 1 1 d . . . . .
C9 C 0.2755(3) 0.5293(3) 0.3176(3) 0.0327(12) Uani 1 1 d . . . . .
C6 C 0.6802(3) 0.5934(3) 0.5419(3) 0.0287(11) Uani 1 1 d . . . . .
C10 C 0.2605(3) 0.4748(3) 0.2713(3) 0.0363(13) Uani 1 1 d . . . . .
C23 C 0.6529(2) 0.6989(3) 0.3728(3) 0.0292(11) Uani 1 1 d . . . . .
H23 H 0.6399 0.6863 0.4167 0.035 Uiso 1 1 calc R . . . .
C24 C 0.4843(3) 0.8297(3) 0.4655(3) 0.0274(11) Uani 1 1 d . . . . .
H24 H 0.5115 0.8001 0.4969 0.033 Uiso 1 1 calc R . . . .
C3 C 0.6571(3) 0.5019(3) 0.4326(3) 0.0336(12) Uani 1 1 d . . . . .
C11 C 0.3137(3) 0.4331(3) 0.2591(3) 0.0346(13) Uani 1 1 d . . . . .
C26 C 0.4500(4) 0.9190(3) 0.3915(3) 0.0377(13) Uani 1 1 d . . . . .
H26 H 0.4507 0.9591 0.3657 0.045 Uiso 1 1 calc R . . . .
F11 F 0.26242(16) 0.75850(17) 0.63761(18) 0.0386(7) Uani 1 1 d . . . . .
F3 F 0.80099(16) 0.56355(19) 0.5641(2) 0.0470(9) Uani 1 1 d . . . . .
C17 C 0.3211(3) 0.7353(3) 0.6148(3) 0.0292(11) Uani 1 1 d . . . . .
C5 C 0.7359(3) 0.5558(3) 0.5251(3) 0.0343(13) Uani 1 1 d . . . . .
Cl4 Cl 0.4456(2) 0.91608(18) 0.6111(2) 0.0584(9) Uani 0.5 1 d . . . A -1
C30 C 0.4401(7) 0.9462(7) 0.6985(9) 0.044(3) Uani 0.5 1 d . . . A -1
H30A H 0.4220 0.9921 0.6952 0.052 Uiso 0.5 1 calc R . . A -1
H30B H 0.4073 0.9184 0.7200 0.052 Uiso 0.5 1 calc R . . A -1
Cl3 Cl 0.5228(2) 0.9449(2) 0.7539(2) 0.0632(10) Uani 0.5 1 d . . . A -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
Hg2 C7 2.079(5) . ?
Hg2 C2 2.093(5) . ?
Hg1 C14 2.080(5) . ?
Hg1 C1 2.079(5) . ?
Hg3 C13 2.072(5) . ?
Hg3 C8 2.073(5) . ?
As3 As2 2.4455(6) . ?
As3 As2 2.4455(6) 2_655 ?
As3 Cr1 2.4683(9) . ?
As3 Cr1 2.4683(9) 2_655 ?
As2 Cr1 2.5697(9) . ?
As2 Cr1 2.5899(9) 2_655 ?
As2 Cr2 2.3604(9) . ?
As1 As1 2.4921(10) 2_655 ?
As1 Cr1 2.5067(8) . ?
As1 Cr2 2.4380(9) . ?
As1 Cr2 2.4451(9) 2_655 ?
Cr1 As2 2.5899(9) 2_655 ?
Cr1 Cr1 2.9076(14) 2_655 ?
Cr1 Cr2 2.9453(11) 2_655 ?
Cr1 C20 2.236(5) . ?
Cr1 C19 2.216(5) . ?
Cr1 C22 2.228(5) . ?
Cr1 C21 2.236(5) . ?
Cr1 C23 2.213(5) . ?
Cr2 As1 2.4451(9) 2_655 ?
Cr2 Cr1 2.9453(11) 2_655 ?
Cr2 C25 2.226(5) . ?
Cr2 C27 2.225(5) . ?
Cr2 C28 2.234(5) . ?
Cr2 C24 2.220(5) . ?
Cr2 C26 2.230(5) . ?
Cl1 C29 1.766(8) . ?
Cl2 C29 1.752(8) . ?
F10 C16 1.331(6) . ?
F9 C15 1.360(6) . ?
F8 C12 1.358(7) . ?
F7 C11 1.347(6) . ?
F6 C10 1.346(7) . ?
F5 C9 1.359(7) . ?
F1 C3 1.350(7) . ?
C7 C12 1.372(8) . ?
C7 C8 1.413(8) . ?
F4 C6 1.353(7) . ?
F2 C4 1.345(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C14 C13 1.399(7) . ?
C14 C15 1.365(8) . ?
C12 C11 1.390(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.411(8) . ?
C25 C26 1.413(9) . ?
C1 C2 1.401(8) . ?
C1 C6 1.387(7) . ?
C2 C3 1.379(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.417(8) . ?
C20 C21 1.405(8) . ?
F12 C18 1.359(6) . ?
C19 H19 0.9300 . ?
C19 C23 1.410(8) . ?
C13 C18 1.383(7) . ?
C8 C9 1.375(8) . ?
C15 C16 1.395(7) . ?
C18 C17 1.378(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.418(8) . ?
C22 C23 1.401(8) . ?
C16 C17 1.372(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.401(8) . ?
C27 C26 1.394(9) . ?
C28 H28 0.9300 . ?
C28 C24 1.424(8) . ?
C21 H21 0.9300 . ?
C4 C3 1.385(9) . ?
C4 C5 1.367(9) . ?
C9 C10 1.385(8) . ?
C6 C5 1.376(8) . ?
C10 C11 1.359(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
F11 C17 1.346(6) . ?
F3 C5 1.353(6) . ?
Cl4 C30 1.761(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 Cl3 1.755(17) . ?

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
C7 Hg2 C2 174.2(2) . . ?
C1 Hg1 C14 172.56(19) . . ?
C13 Hg3 C8 172.4(2) . . ?
As2 As3 As2 112.54(4) 2_655 . ?
As2 As3 Cr1 63.06(2) . . ?
As2 As3 Cr1 63.06(2) 2_655 2_655 ?
As2 As3 Cr1 63.61(2) 2_655 . ?
As2 As3 Cr1 63.61(2) . 2_655 ?
Cr1 As3 Cr1 72.17(4) . 2_655 ?
As3 As2 Cr1 58.62(2) . 2_655 ?
As3 As2 Cr1 58.90(2) . . ?
Cr1 As2 Cr1 68.60(3) . 2_655 ?
Cr2 As2 As3 121.63(3) . . ?
Cr2 As2 Cr1 72.86(3) . 2_655 ?
Cr2 As2 Cr1 75.22(3) . . ?
As1 As1 Cr1 94.73(2) 2_655 . ?
Cr2 As1 As1 59.45(3) . 2_655 ?
Cr2 As1 As1 59.17(3) 2_655 2_655 ?
Cr2 As1 Cr1 72.99(3) 2_655 . ?
Cr2 As1 Cr1 75.08(3) . . ?
Cr2 As1 Cr2 106.05(3) . 2_655 ?
As3 Cr1 As2 57.76(2) . 2_655 ?
As3 Cr1 As2 58.04(2) . . ?
As3 Cr1 As1 139.13(3) . . ?
As3 Cr1 Cr1 53.915(19) . 2_655 ?
As3 Cr1 Cr2 101.26(3) . 2_655 ?
As2 Cr1 As2 104.07(3) . 2_655 ?
As2 Cr1 Cr1 55.37(3) 2_655 2_655 ?
As2 Cr1 Cr1 56.03(3) . 2_655 ?
As2 Cr1 Cr2 49.98(2) 2_655 2_655 ?
As2 Cr1 Cr2 113.95(3) . 2_655 ?
As1 Cr1 As2 102.30(3) . 2_655 ?
As1 Cr1 As2 100.65(3) . . ?
As1 Cr1 Cr1 85.22(2) . 2_655 ?
As1 Cr1 Cr2 52.54(2) . 2_655 ?
Cr1 Cr1 Cr2 61.97(3) 2_655 2_655 ?
C20 Cr1 As3 101.67(14) . . ?
C20 Cr1 As2 88.34(14) . 2_655 ?
C20 Cr1 As2 139.97(14) . . ?
C20 Cr1 As1 113.84(14) . . ?
C20 Cr1 Cr1 142.67(14) . 2_655 ?
C20 Cr1 Cr2 103.23(14) . 2_655 ?
C19 Cr1 As3 83.03(13) . . ?
C19 Cr1 As2 103.09(14) . . ?
C19 Cr1 As2 105.05(15) . 2_655 ?
C19 Cr1 As1 137.79(14) . . ?
C19 Cr1 Cr1 136.93(13) . 2_655 ?
C19 Cr1 Cr2 138.81(15) . 2_655 ?
C19 Cr1 C20 37.10(19) . . ?
C19 Cr1 C22 61.83(19) . . ?
C19 Cr1 C21 61.75(18) . . ?
C22 Cr1 As3 140.32(14) . . ?
C22 Cr1 As2 145.25(14) . 2_655 ?
C22 Cr1 As2 110.17(14) . . ?
C22 Cr1 As1 77.40(14) . . ?
C22 Cr1 Cr1 155.50(14) . 2_655 ?
C22 Cr1 Cr2 117.09(14) . 2_655 ?
C22 Cr1 C20 61.52(19) . . ?
C22 Cr1 C21 37.0(2) . . ?
C21 Cr1 As3 138.28(14) . . ?
C21 Cr1 As2 108.27(14) . 2_655 ?
C21 Cr1 As2 146.88(14) . . ?
C21 Cr1 As1 79.48(14) . . ?
C21 Cr1 Cr1 154.58(14) . 2_655 ?
C21 Cr1 Cr2 92.64(13) . 2_655 ?
C21 Cr1 C20 36.62(19) . . ?
C23 Cr1 As3 103.72(15) . . ?
C23 Cr1 As2 142.13(15) . 2_655 ?
C23 Cr1 As2 88.31(14) . . ?
C23 Cr1 As1 110.47(15) . . ?
C23 Cr1 Cr1 143.68(14) . 2_655 ?
C23 Cr1 Cr2 152.94(14) . 2_655 ?
C23 Cr1 C20 61.60(19) . . ?
C23 Cr1 C19 37.1(2) . . ?
C23 Cr1 C22 36.8(2) . . ?
C23 Cr1 C21 61.56(19) . . ?
As2 Cr2 As1 111.38(3) . 2_655 ?
As2 Cr2 As1 109.04(3) . . ?
As2 Cr2 Cr1 57.17(2) . 2_655 ?
As1 Cr2 As1 61.37(3) . 2_655 ?
As1 Cr2 Cr1 85.63(3) . 2_655 ?
As1 Cr2 Cr1 54.47(2) 2_655 2_655 ?
C25 Cr2 As2 126.34(16) . . ?
C25 Cr2 As1 122.02(16) . 2_655 ?
C25 Cr2 As1 92.65(15) . . ?
C25 Cr2 Cr1 176.49(16) . 2_655 ?
C25 Cr2 C28 61.9(2) . . ?
C25 Cr2 C26 37.0(2) . . ?
C27 Cr2 As2 121.21(17) . . ?
C27 Cr2 As1 129.60(17) . . ?
C27 Cr2 As1 94.88(15) . 2_655 ?
C27 Cr2 Cr1 117.48(16) . 2_655 ?
C27 Cr2 C25 61.5(2) . . ?
C27 Cr2 C28 36.6(2) . . ?
C27 Cr2 C26 36.5(2) . . ?
C28 Cr2 As2 90.49(14) . . ?
C28 Cr2 As1 154.28(15) . . ?
C28 Cr2 As1 127.60(14) . 2_655 ?
C28 Cr2 Cr1 119.61(15) . 2_655 ?
C24 Cr2 As2 92.98(14) . . ?
C24 Cr2 As1 122.30(14) . . ?
C24 Cr2 As1 153.13(14) . 2_655 ?
C24 Cr2 Cr1 146.10(14) . 2_655 ?
C24 Cr2 C25 37.0(2) . . ?
C24 Cr2 C27 61.6(2) . . ?
C24 Cr2 C28 37.3(2) . . ?
C24 Cr2 C26 61.6(2) . . ?
C26 Cr2 As2 151.22(16) . . ?
C26 Cr2 As1 91.92(16) . 2_655 ?
C26 Cr2 As1 96.70(16) . . ?
C26 Cr2 Cr1 140.17(17) . 2_655 ?
C26 Cr2 C28 61.3(2) . . ?
C12 C7 Hg2 122.3(4) . . ?
C12 C7 C8 118.0(5) . . ?
C8 C7 Hg2 119.6(4) . . ?
Cl1 C29 H29A 109.5 . . ?
Cl1 C29 H29B 109.5 . . ?
Cl2 C29 Cl1 110.8(4) . . ?
Cl2 C29 H29A 109.5 . . ?
Cl2 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C13 C14 Hg1 119.7(4) . . ?
C15 C14 Hg1 121.1(4) . . ?
C15 C14 C13 118.9(5) . . ?
F8 C12 C7 120.4(5) . . ?
F8 C12 C11 117.3(5) . . ?
C7 C12 C11 122.3(5) . . ?
Cr2 C25 H25 122.5 . . ?
C24 C25 Cr2 71.3(3) . . ?
C24 C25 H25 126.2 . . ?
C24 C25 C26 107.5(5) . . ?
C26 C25 Cr2 71.6(3) . . ?
C26 C25 H25 126.2 . . ?
C2 C1 Hg1 121.7(4) . . ?
C6 C1 Hg1 120.0(4) . . ?
C6 C1 C2 118.3(5) . . ?
C1 C2 Hg2 123.4(4) . . ?
C3 C2 Hg2 118.1(4) . . ?
C3 C2 C1 118.4(5) . . ?
Cr1 C20 H20 123.4 . . ?
C19 C20 Cr1 70.7(3) . . ?
C19 C20 H20 125.9 . . ?
C21 C20 Cr1 71.7(3) . . ?
C21 C20 H20 125.9 . . ?
C21 C20 C19 108.1(5) . . ?
Cr1 C19 H19 121.9 . . ?
C20 C19 Cr1 72.2(3) . . ?
C20 C19 H19 126.3 . . ?
C23 C19 Cr1 71.3(3) . . ?
C23 C19 C20 107.4(5) . . ?
C23 C19 H19 126.3 . . ?
C14 C13 Hg3 123.4(4) . . ?
C18 C13 Hg3 118.4(4) . . ?
C18 C13 C14 118.2(5) . . ?
C7 C8 Hg3 120.7(4) . . ?
C9 C8 Hg3 119.2(4) . . ?
C9 C8 C7 118.9(5) . . ?
F9 C15 C14 120.9(5) . . ?
F9 C15 C16 116.3(5) . . ?
C14 C15 C16 122.8(5) . . ?
F12 C18 C13 119.8(5) . . ?
F12 C18 C17 117.9(4) . . ?
C17 C18 C13 122.2(5) . . ?
Cr1 C22 H22 122.8 . . ?
C21 C22 Cr1 71.8(3) . . ?
C21 C22 H22 126.1 . . ?
C23 C22 Cr1 71.0(3) . . ?
C23 C22 H22 126.1 . . ?
C23 C22 C21 107.8(5) . . ?
F10 C16 C15 122.4(5) . . ?
F10 C16 C17 119.6(5) . . ?
C17 C16 C15 118.0(5) . . ?
Cr2 C27 H27 122.1 . . ?
C28 C27 Cr2 72.0(3) . . ?
C28 C27 H27 125.5 . . ?
C26 C27 Cr2 71.9(3) . . ?
C26 C27 H27 125.5 . . ?
C26 C27 C28 108.9(5) . . ?
Cr2 C28 H28 123.2 . . ?
C27 C28 Cr2 71.3(3) . . ?
C27 C28 H28 126.3 . . ?
C27 C28 C24 107.3(5) . . ?
C24 C28 Cr2 70.8(3) . . ?
C24 C28 H28 126.3 . . ?
Cr1 C21 H21 122.8 . . ?
C20 C21 Cr1 71.7(3) . . ?
C20 C21 C22 108.0(5) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 Cr1 71.2(3) . . ?
C22 C21 H21 126.0 . . ?
F2 C4 C3 120.7(6) . . ?
F2 C4 C5 120.6(5) . . ?
C5 C4 C3 118.6(5) . . ?
F5 C9 C8 120.2(5) . . ?
F5 C9 C10 117.8(5) . . ?
C8 C9 C10 121.9(6) . . ?
F4 C6 C1 120.3(5) . . ?
F4 C6 C5 117.6(5) . . ?
C5 C6 C1 122.1(5) . . ?
F6 C10 C9 120.6(6) . . ?
F6 C10 C11 120.0(5) . . ?
C11 C10 C9 119.4(5) . . ?
Cr1 C23 H23 122.2 . . ?
C19 C23 Cr1 71.6(3) . . ?
C19 C23 H23 125.7 . . ?
C22 C23 Cr1 72.2(3) . . ?
C22 C23 C19 108.7(5) . . ?
C22 C23 H23 125.7 . . ?
Cr2 C24 H24 122.1 . . ?
C25 C24 Cr2 71.7(3) . . ?
C25 C24 C28 107.9(5) . . ?
C25 C24 H24 126.0 . . ?
C28 C24 Cr2 71.9(3) . . ?
C28 C24 H24 126.0 . . ?
F1 C3 C2 120.1(5) . . ?
F1 C3 C4 117.2(5) . . ?
C2 C3 C4 122.7(6) . . ?
F7 C11 C12 120.6(5) . . ?
F7 C11 C10 119.9(5) . . ?
C10 C11 C12 119.4(5) . . ?
Cr2 C26 H26 122.8 . . ?
C25 C26 Cr2 71.4(3) . . ?
C25 C26 H26 125.8 . . ?
C27 C26 Cr2 71.6(3) . . ?
C27 C26 C25 108.3(5) . . ?
C27 C26 H26 125.8 . . ?
C16 C17 C18 119.8(5) . . ?
F11 C17 C18 119.9(5) . . ?
F11 C17 C16 120.3(5) . . ?
C4 C5 C6 119.8(5) . . ?
F3 C5 C4 120.2(5) . . ?
F3 C5 C6 120.0(6) . . ?
Cl4 C30 H30A 109.4 . . ?
Cl4 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
Cl3 C30 Cl4 111.4(7) . . ?
Cl3 C30 H30A 109.4 . . ?
Cl3 C30 H30B 109.4 . . ?

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
Hg2 C7 C12 F8 -0.4(7) . . . . ?
Hg2 C7 C12 C11 177.4(4) . . . . ?
Hg2 C7 C8 Hg3 -11.1(6) . . . . ?
Hg2 C7 C8 C9 -178.7(4) . . . . ?
Hg2 C2 C3 F1 1.8(7) . . . . ?
Hg2 C2 C3 C4 -178.8(4) . . . . ?
Hg1 C14 C13 Hg3 -5.0(6) . . . . ?
Hg1 C14 C13 C18 172.8(4) . . . . ?
Hg1 C14 C15 F9 5.8(7) . . . . ?
Hg1 C14 C15 C16 -174.4(4) . . . . ?
Hg1 C1 C2 Hg2 0.4(6) . . . . ?
Hg1 C1 C2 C3 -177.1(4) . . . . ?
Hg1 C1 C6 F4 -1.1(6) . . . . ?
Hg1 C1 C6 C5 177.9(4) . . . . ?
Hg3 C13 C18 F12 0.0(6) . . . . ?
Hg3 C13 C18 C17 -179.5(4) . . . . ?
Hg3 C8 C9 F5 11.3(7) . . . . ?
Hg3 C8 C9 C10 -167.4(4) . . . . ?
Cr1 C20 C19 C23 -63.0(3) . . . . ?
Cr1 C20 C21 C22 62.3(3) . . . . ?
Cr1 C19 C23 C22 -63.1(3) . . . . ?
Cr1 C22 C21 C20 -62.7(3) . . . . ?
Cr1 C22 C23 C19 62.7(3) . . . . ?
Cr2 C25 C24 C28 -63.2(4) . . . . ?
Cr2 C25 C26 C27 62.4(4) . . . . ?
Cr2 C27 C28 C24 62.1(4) . . . . ?
Cr2 C27 C26 C25 -62.3(4) . . . . ?
Cr2 C28 C24 C25 63.1(4) . . . . ?
F10 C16 C17 C18 -179.7(5) . . . . ?
F10 C16 C17 F11 -1.0(8) . . . . ?
F9 C15 C16 F10 1.0(8) . . . . ?
F9 C15 C16 C17 -179.5(5) . . . . ?
F8 C12 C11 F7 1.4(8) . . . . ?
F8 C12 C11 C10 179.9(5) . . . . ?
F6 C10 C11 F7 -1.5(8) . . . . ?
F6 C10 C11 C12 179.9(5) . . . . ?
F5 C9 C10 F6 0.2(8) . . . . ?
F5 C9 C10 C11 -177.1(5) . . . . ?
C7 C12 C11 F7 -176.4(5) . . . . ?
C7 C12 C11 C10 2.1(9) . . . . ?
C7 C8 C9 F5 179.0(5) . . . . ?
C7 C8 C9 C10 0.4(8) . . . . ?
F4 C6 C5 C4 178.6(5) . . . . ?
F4 C6 C5 F3 0.8(7) . . . . ?
F2 C4 C3 F1 -1.1(8) . . . . ?
F2 C4 C3 C2 179.5(5) . . . . ?
F2 C4 C5 C6 -178.7(5) . . . . ?
F2 C4 C5 F3 -0.9(8) . . . . ?
C14 C13 C18 F12 -178.0(4) . . . . ?
C14 C13 C18 C17 2.6(8) . . . . ?
C14 C15 C16 F10 -178.8(5) . . . . ?
C14 C15 C16 C17 0.7(8) . . . . ?
C12 C7 C8 Hg3 166.5(4) . . . . ?
C12 C7 C8 C9 -1.1(8) . . . . ?
C1 C2 C3 F1 179.4(5) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C1 C6 C5 C4 -0.4(8) . . . . ?
C1 C6 C5 F3 -178.1(5) . . . . ?
C2 C1 C6 F4 179.8(4) . . . . ?
C2 C1 C6 C5 -1.2(8) . . . . ?
C20 C19 C23 Cr1 63.6(3) . . . . ?
C20 C19 C23 C22 0.6(5) . . . . ?
F12 C18 C17 C16 178.0(5) . . . . ?
F12 C18 C17 F11 -0.7(7) . . . . ?
C19 C20 C21 Cr1 -61.6(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C13 C14 C15 F9 179.7(5) . . . . ?
C13 C14 C15 C16 -0.5(8) . . . . ?
C13 C18 C17 C16 -2.5(8) . . . . ?
C13 C18 C17 F11 178.8(5) . . . . ?
C8 C7 C12 F8 -177.9(5) . . . . ?
C8 C7 C12 C11 -0.1(8) . . . . ?
C8 C9 C10 F6 178.9(5) . . . . ?
C8 C9 C10 C11 1.6(9) . . . . ?
C15 C14 C13 Hg3 -178.9(4) . . . . ?
C15 C14 C13 C18 -1.1(7) . . . . ?
C15 C16 C17 C18 0.8(8) . . . . ?
C15 C16 C17 F11 179.6(5) . . . . ?
C27 C28 C24 Cr2 -62.4(4) . . . . ?
C27 C28 C24 C25 0.7(6) . . . . ?
C28 C27 C26 Cr2 63.0(4) . . . . ?
C28 C27 C26 C25 0.6(6) . . . . ?
C21 C20 C19 Cr1 62.3(3) . . . . ?
C21 C20 C19 C23 -0.8(5) . . . . ?
C21 C22 C23 Cr1 -62.8(3) . . . . ?
C21 C22 C23 C19 -0.1(5) . . . . ?
C9 C10 C11 F7 175.8(5) . . . . ?
C9 C10 C11 C12 -2.8(9) . . . . ?
C6 C1 C2 Hg2 179.4(4) . . . . ?
C6 C1 C2 C3 1.9(7) . . . . ?
C23 C22 C21 Cr1 62.3(3) . . . . ?
C23 C22 C21 C20 -0.4(5) . . . . ?
C24 C25 C26 Cr2 -62.6(4) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C3 C4 C5 C6 1.2(8) . . . . ?
C3 C4 C5 F3 179.0(5) . . . . ?
C26 C25 C24 Cr2 62.9(4) . . . . ?
C26 C25 C24 C28 -0.3(6) . . . . ?
C26 C27 C28 Cr2 -62.9(4) . . . . ?
C26 C27 C28 C24 -0.8(6) . . . . ?
C5 C4 C3 F1 179.0(5) . . . . ?
C5 C4 C3 C2 -0.4(9) . . . . ?

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
10 -8 -2 0.0171 9.9985 -8.0016 -1.9982 0.8548 -0.4813 0.2692
7 10 3 0.0566 7.0019 9.9994 2.9990 -0.1314 0.3853 0.9332
-2 -11 -5 0.0359 -2.0019 -11.0004 -4.9985 0.5055 -0.3913 -0.7386
-9 9 2 0.0283 -8.9983 9.0014 1.9982 -0.8390 0.5324 -0.1702
8 10 -2 0.0525 8.0025 9.9985 -2.0009 0.1535 0.6347 0.7719
-7 -7 9 0.0961 -7.0026 -6.9976 9.0004 -0.5347 -0.8246 -0.2874
0 5 -11 0.1073 0.0023 4.9983 -11.0005 0.3511 0.8749 -0.3205
-8 -10 -2 0.0234 -8.0020 -9.9991 -1.9990 0.0350 -0.4273 -0.9521
-9 8 -1 0.0298 -8.9982 8.0010 -1.0017 -0.6641 0.6270 -0.3404
4 11 4 0.0597 4.0020 11.0000 3.9986 -0.3598 0.4236 0.8214
2 -1 11 0.1196 1.9985 -0.9986 11.0001 -0.3865 -0.6507 0.5885

_olex2_exptl_crystal_mounting_method 'mineral oil'
_olex2_submission_original_sample_id MF146
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d195
_database_code_depnum_ccdc_archive 'CCDC 1486633'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_audit_creation_date             2015-05-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H10 Mo2 O4 Sb2'
_chemical_formula_sum            'C14 H10 Mo2 O4 Sb2'
_chemical_formula_weight         677.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z+2/3'
3 'y, x, -z'
4 '-x+y, -x, z+1/3'
5 '-x, -x+y, -z+2/3'
6 'x-y, -y, -z+1/3'

_cell_length_a                   8.6935(4)
_cell_length_b                   8.6935(4)
_cell_length_c                   19.7356(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1291.73(17)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    4.537
_exptl_absorpt_correction_T_max  0.5920
_exptl_absorpt_correction_T_min  0.4495
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'numerical from crystal shape (X-SHAPE, X-RED. STOE, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10028
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         2.71
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE-IPDS diffractometer'
_diffrn_measurement_method       'phi scans'


_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1614
_reflns_number_total             1686
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0196
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0379P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0521
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mo1 Mo 0.56507(5) 0.73553(5) -0.044863(17) 0.02281(10) Uani 1 d . . .
C1 C 0.7507(9) 0.9963(7) 0.0186(3) 0.0445(13) Uani 1 d . . .
H1 H 0.8393 1.0045 0.0490 0.053 Uiso 1 calc . . R
C2 C 0.4868(8) 0.9483(7) -0.0237(3) 0.0410(12) Uani 1 d . . .
H2 H 0.3656 0.9174 -0.0269 0.049 Uiso 1 calc . . R
C3 C 0.6106(8) 1.0088(7) -0.0771(2) 0.0378(11) Uani 1 d . . .
H3 H 0.5870 1.0270 -0.1225 0.045 Uiso 1 calc . . R
C4 C 0.7754(8) 1.0383(7) -0.0524(3) 0.0408(12) Uani 1 d . . .
H4 H 0.8816 1.0779 -0.0777 0.049 Uiso 1 calc . . R
C5 C 0.5746(10) 0.9414(7) 0.0354(3) 0.0457(15) Uani 1 d . . .
H5 H 0.5229 0.9056 0.0791 0.055 Uiso 1 calc . . R
C6 C 0.3463(6) 0.6215(6) -0.1012(2) 0.0285(10) Uani 1 d . . .
C7 C 0.6960(6) 0.7095(6) -0.1228(2) 0.0285(9) Uani 1 d . . .
O1 O 0.2232(5) 0.5687(5) -0.13517(18) 0.0394(8) Uani 1 d . . .
O2 O 0.7771(5) 0.7134(5) -0.16920(17) 0.0394(8) Uani 1 d . . .
Sb1 Sb 0.37154(4) 0.48312(4) 0.053130(14) 0.02789(10) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo1 3.1184(7) 3 ?
Mo1 C1 2.378(6) . ?
Mo1 C2 2.306(5) . ?
Mo1 C3 2.295(5) . ?
Mo1 C4 2.341(5) . ?
Mo1 C5 2.361(5) . ?
Mo1 C6 1.987(5) . ?
Mo1 C7 1.992(4) . ?
Mo1 Sb1 2.8798(5) 3 ?
Mo1 Sb1 2.7738(5) . ?
C1 H1 0.9500 . ?
C1 C4 1.437(8) . ?
C1 C5 1.397(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(8) . ?
C2 C5 1.413(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.411(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1 1.147(6) . ?
C7 O2 1.146(6) . ?
Sb1 Mo1 2.8798(5) 3 ?
Sb1 Sb1 2.6871(6) 3 ?

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
C1 Mo1 Mo1 84.07(13) . 3 ?
C1 Mo1 Sb1 138.98(13) . 3 ?
C1 Mo1 Sb1 103.95(14) . . ?
C2 Mo1 Mo1 132.81(14) . 3 ?
C2 Mo1 C1 58.1(2) . . ?
C2 Mo1 C4 59.2(2) . . ?
C2 Mo1 C5 35.2(2) . . ?
C2 Mo1 Sb1 151.83(15) . 3 ?
C2 Mo1 Sb1 101.71(14) . . ?
C3 Mo1 Mo1 140.58(14) . 3 ?
C3 Mo1 C1 58.36(18) . . ?
C3 Mo1 C2 35.6(2) . . ?
C3 Mo1 C4 35.4(2) . . ?
C3 Mo1 C5 58.58(18) . . ?
C3 Mo1 Sb1 160.36(12) . 3 ?
C3 Mo1 Sb1 137.28(14) . . ?
C4 Mo1 Mo1 106.30(15) . 3 ?
C4 Mo1 C1 35.44(19) . . ?
C4 Mo1 C5 58.6(2) . . ?
C4 Mo1 Sb1 148.96(14) . 3 ?
C4 Mo1 Sb1 139.25(14) . . ?
C5 Mo1 Mo1 97.71(14) . 3 ?
C5 Mo1 C1 34.3(2) . . ?
C5 Mo1 Sb1 84.79(14) . . ?
C5 Mo1 Sb1 140.05(13) . 3 ?
C6 Mo1 Mo1 130.09(14) . 3 ?
C6 Mo1 C1 142.6(2) . . ?
C6 Mo1 C2 84.8(2) . . ?
C6 Mo1 C3 89.3(2) . . ?
C6 Mo1 C4 122.70(19) . . ?
C6 Mo1 C5 114.6(2) . . ?
C6 Mo1 C7 88.30(18) . . ?
C6 Mo1 Sb1 86.82(13) . . ?
C6 Mo1 Sb1 76.75(14) . 3 ?
C7 Mo1 Mo1 87.12(13) . 3 ?
C7 Mo1 C1 111.2(2) . . ?
C7 Mo1 C2 130.20(19) . . ?
C7 Mo1 C3 95.24(19) . . ?
C7 Mo1 C4 84.8(2) . . ?
C7 Mo1 C5 143.0(2) . . ?
C7 Mo1 Sb1 127.09(14) . . ?
C7 Mo1 Sb1 70.90(14) . 3 ?
Sb1 Mo1 Mo1 58.165(11) . 3 ?
Sb1 Mo1 Mo1 54.913(10) 3 3 ?
Sb1 Mo1 Sb1 56.719(14) . 3 ?
Mo1 C1 H1 122.9 . . ?
C4 C1 Mo1 70.9(3) . . ?
C4 C1 H1 125.7 . . ?
C5 C1 Mo1 72.2(3) . . ?
C5 C1 H1 125.7 . . ?
C5 C1 C4 108.5(5) . . ?
Mo1 C2 H2 119.5 . . ?
C3 C2 Mo1 71.8(3) . . ?
C3 C2 H2 126.1 . . ?
C3 C2 C5 107.8(5) . . ?
C5 C2 Mo1 74.5(3) . . ?
C5 C2 H2 126.1 . . ?
Mo1 C3 H3 119.6 . . ?
C2 C3 Mo1 72.6(3) . . ?
C2 C3 H3 125.5 . . ?
C2 C3 C4 109.1(4) . . ?
C4 C3 Mo1 74.1(3) . . ?
C4 C3 H3 125.5 . . ?
Mo1 C4 H4 120.8 . . ?
C1 C4 Mo1 73.7(3) . . ?
C1 C4 H4 126.8 . . ?
C3 C4 Mo1 70.5(3) . . ?
C3 C4 C1 106.4(5) . . ?
C3 C4 H4 126.8 . . ?
Mo1 C5 H5 122.0 . . ?
C1 C5 Mo1 73.5(3) . . ?
C1 C5 C2 108.2(5) . . ?
C1 C5 H5 125.9 . . ?
C2 C5 Mo1 70.3(3) . . ?
C2 C5 H5 125.9 . . ?
O1 C6 Mo1 174.6(4) . . ?
O2 C7 Mo1 172.5(4) . . ?
Mo1 Sb1 Mo1 66.920(16) . 3 ?
Sb1 Sb1 Mo1 59.649(11) 3 3 ?
Sb1 Sb1 Mo1 63.629(12) 3 . ?

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
Mo1 Mo1 C1 C4 129.2(4) 3 . . . ?
Mo1 Mo1 C1 C5 -113.1(3) 3 . . . ?
Mo1 Mo1 C2 C3 121.0(3) 3 . . . ?
Mo1 Mo1 C2 C5 5.8(5) 3 . . . ?
Mo1 Mo1 C3 C2 -98.0(4) 3 . . . ?
Mo1 Mo1 C3 C4 18.5(4) 3 . . . ?
Mo1 Mo1 C4 C1 -53.4(4) 3 . . . ?
Mo1 Mo1 C4 C3 -167.9(3) 3 . . . ?
Mo1 Mo1 C5 C1 67.4(3) 3 . . . ?
Mo1 Mo1 C5 C2 -175.7(3) 3 . . . ?
Mo1 Mo1 Sb1 Sb1 -66.309(15) 3 . . 3 ?
Mo1 C1 C4 C3 63.4(3) . . . . ?
Mo1 C1 C5 C2 -62.1(4) . . . . ?
Mo1 C2 C3 C4 -65.6(4) . . . . ?
Mo1 C2 C5 C1 64.2(4) . . . . ?
Mo1 C3 C4 C1 -65.5(3) . . . . ?
C1 Mo1 C2 C3 78.9(4) . . . . ?
C1 Mo1 C2 C5 -36.3(4) . . . . ?
C1 Mo1 C3 C2 -78.2(4) . . . . ?
C1 Mo1 C3 C4 38.3(3) . . . . ?
C1 Mo1 C4 C3 -114.5(5) . . . . ?
C1 Mo1 C5 C2 116.9(5) . . . . ?
C1 Mo1 Sb1 Mo1 -73.76(16) . . . 3 ?
C1 Mo1 Sb1 Sb1 -140.07(16) . . . 3 ?
C2 Mo1 C1 C4 -80.4(4) . . . . ?
C2 Mo1 C1 C5 37.3(3) . . . . ?
C2 Mo1 C3 C4 116.5(4) . . . . ?
C2 Mo1 C4 C1 77.2(4) . . . . ?
C2 Mo1 C4 C3 -37.4(3) . . . . ?
C2 Mo1 C5 C1 -116.9(5) . . . . ?
C2 Mo1 Sb1 Mo1 -133.49(16) . . . 3 ?
C2 Mo1 Sb1 Sb1 160.20(16) . . . 3 ?
C2 C3 C4 Mo1 64.7(4) . . . . ?
C2 C3 C4 C1 -0.8(6) . . . . ?
C3 Mo1 C1 C4 -38.3(3) . . . . ?
C3 Mo1 C1 C5 79.4(3) . . . . ?
C3 Mo1 C2 C5 -115.2(5) . . . . ?
C3 Mo1 C4 C1 114.5(5) . . . . ?
C3 Mo1 C5 C1 -78.7(3) . . . . ?
C3 Mo1 C5 C2 38.1(4) . . . . ?
C3 Mo1 Sb1 Mo1 -131.9(2) . . . 3 ?
C3 Mo1 Sb1 Sb1 161.8(2) . . . 3 ?
C3 C2 C5 Mo1 -64.5(4) . . . . ?
C3 C2 C5 C1 -0.3(6) . . . . ?
C4 Mo1 C1 C5 117.7(5) . . . . ?
C4 Mo1 C2 C3 37.2(3) . . . . ?
C4 Mo1 C2 C5 -78.0(4) . . . . ?
C4 Mo1 C3 C2 -116.5(4) . . . . ?
C4 Mo1 C5 C1 -37.0(3) . . . . ?
C4 Mo1 C5 C2 79.9(4) . . . . ?
C4 Mo1 Sb1 Mo1 -77.6(2) . . . 3 ?
C4 Mo1 Sb1 Sb1 -143.9(2) . . . 3 ?
C4 C1 C5 Mo1 61.9(4) . . . . ?
C4 C1 C5 C2 -0.2(6) . . . . ?
C5 Mo1 C1 C4 -117.7(5) . . . . ?
C5 Mo1 C2 C3 115.2(5) . . . . ?
C5 Mo1 C3 C2 -37.7(4) . . . . ?
C5 Mo1 C3 C4 78.7(3) . . . . ?
C5 Mo1 C4 C1 35.8(4) . . . . ?
C5 Mo1 C4 C3 -78.8(3) . . . . ?
C5 Mo1 Sb1 Mo1 -102.42(17) . . . 3 ?
C5 Mo1 Sb1 Sb1 -168.73(17) . . . 3 ?
C5 C1 C4 Mo1 -62.8(4) . . . . ?
C5 C1 C4 C3 0.6(6) . . . . ?
C5 C2 C3 Mo1 66.4(4) . . . . ?
C5 C2 C3 C4 0.7(6) . . . . ?
C6 Mo1 C1 C4 -72.3(5) . . . . ?
C6 Mo1 C1 C5 45.4(5) . . . . ?
C6 Mo1 C2 C3 -96.2(3) . . . . ?
C6 Mo1 C2 C5 148.6(4) . . . . ?
C6 Mo1 C3 C2 81.9(3) . . . . ?
C6 Mo1 C3 C4 -161.6(3) . . . . ?
C6 Mo1 C4 C1 136.6(4) . . . . ?
C6 Mo1 C4 C3 22.0(4) . . . . ?
C6 Mo1 C5 C1 -151.6(3) . . . . ?
C6 Mo1 C5 C2 -34.7(4) . . . . ?
C6 Mo1 Sb1 Mo1 142.53(13) . . . 3 ?
C6 Mo1 Sb1 Sb1 76.22(13) . . . 3 ?
C7 Mo1 C1 C4 44.7(4) . . . . ?
C7 Mo1 C1 C5 162.4(3) . . . . ?
C7 Mo1 C2 C3 -12.9(5) . . . . ?
C7 Mo1 C2 C5 -128.1(4) . . . . ?
C7 Mo1 C3 C2 170.2(3) . . . . ?
C7 Mo1 C3 C4 -73.4(3) . . . . ?
C7 Mo1 C4 C1 -138.8(4) . . . . ?
C7 Mo1 C4 C3 106.6(3) . . . . ?
C7 Mo1 C5 C1 -28.0(5) . . . . ?
C7 Mo1 C5 C2 88.8(5) . . . . ?
C7 Mo1 Sb1 Mo1 57.08(16) . . . 3 ?
C7 Mo1 Sb1 Sb1 -9.23(16) . . . 3 ?
Sb1 Mo1 C1 C4 129.5(3) 3 . . . ?
Sb1 Mo1 C1 C4 -175.7(3) . . . . ?
Sb1 Mo1 C1 C5 -58.0(3) . . . . ?
Sb1 Mo1 C1 C5 -112.8(3) 3 . . . ?
Sb1 Mo1 C2 C3 178.2(3) . . . . ?
Sb1 Mo1 C2 C3 -145.0(3) 3 . . . ?
Sb1 Mo1 C2 C5 99.8(5) 3 . . . ?
Sb1 Mo1 C2 C5 63.0(4) . . . . ?
Sb1 Mo1 C3 C2 -2.6(4) . . . . ?
Sb1 Mo1 C3 C2 126.3(4) 3 . . . ?
Sb1 Mo1 C3 C4 113.8(3) . . . . ?
Sb1 Mo1 C3 C4 -117.3(4) 3 . . . ?
Sb1 Mo1 C4 C1 -100.9(4) 3 . . . ?
Sb1 Mo1 C4 C1 6.5(5) . . . . ?
Sb1 Mo1 C4 C3 -108.1(3) . . . . ?
Sb1 Mo1 C4 C3 144.6(3) 3 . . . ?
Sb1 Mo1 C5 C1 124.3(3) . . . . ?
Sb1 Mo1 C5 C1 109.6(3) 3 . . . ?
Sb1 Mo1 C5 C2 -133.6(3) 3 . . . ?
Sb1 Mo1 C5 C2 -118.8(4) . . . . ?
Sb1 Mo1 Sb1 Mo1 66.309(15) 3 . . 3 ?

_olex2_submission_special_instructions 'No special instructions were received'

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

data_abs2
_database_code_depnum_ccdc_archive 'CCDC 1486634'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_audit_creation_date             2015-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H10 Bi2 Mo2 O4'
_chemical_formula_sum            'C14 H10 Bi2 Mo2 O4'
_chemical_formula_weight         852.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         Mo2Bi2C14O4H10
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.5867(11)
_cell_length_b                   7.6677(4)
_cell_length_c                   14.3800(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.265(7)
_cell_angle_gamma                90
_cell_volume                     1653.93(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1426
_cell_measurement_temperature    123.05(10)
_cell_measurement_theta_max      28.9230
_cell_measurement_theta_min      3.6200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.709
_exptl_absorpt_correction_T_max  0.435
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_recrystallization_method 'Crystallization from DCM'
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.1918
_exptl_crystal_size_min          0.0398
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3154
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_min         3.133
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -7.00   75.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       14.0518   38.0000   60.0000 164

#__ type_ start__ end____ width___ exp.time_
  2 omega   16.00   96.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       14.0518   19.0000  -30.0000 160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0218973000
_diffrn_orient_matrix_UB_12      -0.0105886000
_diffrn_orient_matrix_UB_13      0.0541118000
_diffrn_orient_matrix_UB_21      0.0336883000
_diffrn_orient_matrix_UB_22      -0.0503357000
_diffrn_orient_matrix_UB_23      -0.0053300000
_diffrn_orient_matrix_UB_31      0.0249695000
_diffrn_orient_matrix_UB_32      0.0769148000
_diffrn_orient_matrix_UB_33      0.0038189000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1426
_reflns_number_total             1812
_reflns_odcompleteness_completeness 98.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.554
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4134(5) 0.7249(11) 0.0681(7) 0.025(2) Uani 1 1 d . . . . .
C2 C 0.3139(5) 0.9810(11) 0.1140(6) 0.0209(18) Uani 1 1 d . . . . .
C3 C 0.3629(5) 0.6667(11) 0.3226(6) 0.0229(19) Uani 1 1 d . . . . .
H3 H 0.3839 0.7148 0.3882 0.027 Uiso 1 1 calc R . . . .
C4 C 0.4055(5) 0.5358(11) 0.2902(6) 0.025(2) Uani 1 1 d . . . . .
H4 H 0.4596 0.4830 0.3310 0.030 Uiso 1 1 calc R . . . .
C5 C 0.3527(5) 0.4995(11) 0.1867(6) 0.0216(19) Uani 1 1 d . . . . .
H5 H 0.3656 0.4187 0.1468 0.026 Uiso 1 1 calc R . . . .
C6 C 0.2760(5) 0.6068(11) 0.1528(6) 0.0210(19) Uani 1 1 d . . . . .
H6 H 0.2296 0.6085 0.0871 0.025 Uiso 1 1 calc R . . . .
C7 C 0.2824(5) 0.7111(12) 0.2369(6) 0.027(2) Uani 1 1 d . . . . .
H7 H 0.2412 0.7940 0.2362 0.032 Uiso 1 1 calc R . . . .
O1 O 0.4181(4) 0.6727(8) -0.0050(4) 0.0278(14) Uani 1 1 d . . . . .
O2 O 0.2606(4) 1.0802(8) 0.0676(4) 0.0278(14) Uani 1 1 d . . . . .
Mo1 Mo 0.39564(4) 0.78821(9) 0.19139(5) 0.01322(16) Uani 1 1 d . . . . .
Bi1 Bi 0.48705(2) 1.04794(4) 0.34208(2) 0.02482(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.157(10) . ?
C1 Mo1 1.978(9) . ?
C2 O2 1.141(9) . ?
C2 Mo1 1.994(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.416(12) . ?
C3 C7 1.419(11) . ?
C3 Mo1 2.366(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(11) . ?
C4 Mo1 2.365(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.416(12) . ?
C5 Mo1 2.318(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.416(12) . ?
C6 Mo1 2.289(8) . ?
C7 H7 0.9300 . ?
C7 Mo1 2.314(8) . ?
Mo1 Mo1 3.1378(13) 2_655 ?
Mo1 Bi1 2.9636(7) 2_655 ?
Mo1 Bi1 2.8559(7) . ?
Bi1 Mo1 2.9637(7) 2_655 ?
Bi1 Bi1 2.8580(7) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mo1 172.7(7) . . ?
O2 C2 Mo1 173.5(7) . . ?
C4 C3 H3 126.2 . . ?
C4 C3 C7 107.5(7) . . ?
C4 C3 Mo1 72.5(5) . . ?
C7 C3 H3 126.2 . . ?
C7 C3 Mo1 70.4(4) . . ?
Mo1 C3 H3 122.6 . . ?
C3 C4 H4 125.7 . . ?
C3 C4 Mo1 72.6(5) . . ?
C5 C4 C3 108.6(7) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 Mo1 70.8(5) . . ?
Mo1 C4 H4 122.5 . . ?
C4 C5 H5 125.9 . . ?
C4 C5 C6 108.3(8) . . ?
C4 C5 Mo1 74.5(5) . . ?
C6 C5 H5 125.9 . . ?
C6 C5 Mo1 71.0(5) . . ?
Mo1 C5 H5 120.4 . . ?
C5 C6 H6 126.1 . . ?
C5 C6 Mo1 73.2(4) . . ?
C7 C6 C5 107.8(7) . . ?
C7 C6 H6 126.1 . . ?
C7 C6 Mo1 73.0(5) . . ?
Mo1 C6 H6 119.5 . . ?
C3 C7 H7 126.1 . . ?
C3 C7 Mo1 74.4(4) . . ?
C6 C7 C3 107.9(7) . . ?
C6 C7 H7 126.1 . . ?
C6 C7 Mo1 71.1(4) . . ?
Mo1 C7 H7 120.2 . . ?
C1 Mo1 C2 90.4(3) . . ?
C1 Mo1 C3 142.3(3) . . ?
C1 Mo1 C4 109.8(3) . . ?
C1 Mo1 C5 84.3(3) . . ?
C1 Mo1 C6 94.5(3) . . ?
C1 Mo1 C7 129.8(3) . . ?
C1 Mo1 Mo1 85.9(2) . 2_655 ?
C1 Mo1 Bi1 128.1(2) . . ?
C1 Mo1 Bi1 70.1(2) . 2_655 ?
C2 Mo1 C3 113.9(3) . . ?
C2 Mo1 C4 143.0(3) . . ?
C2 Mo1 C5 124.4(3) . . ?
C2 Mo1 C6 90.1(3) . . ?
C2 Mo1 C7 84.6(3) . . ?
C2 Mo1 Mo1 129.2(2) . 2_655 ?
C2 Mo1 Bi1 85.5(2) . . ?
C2 Mo1 Bi1 75.4(2) . 2_655 ?
C3 Mo1 Mo1 98.49(19) . 2_655 ?
C3 Mo1 Bi1 84.1(2) . . ?
C3 Mo1 Bi1 141.64(19) . 2_655 ?
C4 Mo1 C3 34.8(3) . . ?
C4 Mo1 Mo1 84.24(19) . 2_655 ?
C4 Mo1 Bi1 103.7(2) . . ?
C4 Mo1 Bi1 140.0(2) . 2_655 ?
C5 Mo1 C3 58.3(3) . . ?
C5 Mo1 C4 34.7(3) . . ?
C5 Mo1 Mo1 105.7(2) . 2_655 ?
C5 Mo1 Bi1 138.2(2) . . ?
C5 Mo1 Bi1 148.4(2) . 2_655 ?
C6 Mo1 C3 58.9(3) . . ?
C6 Mo1 C4 58.6(3) . . ?
C6 Mo1 C5 35.8(3) . . ?
C6 Mo1 C7 35.8(3) . . ?
C6 Mo1 Mo1 140.7(2) . 2_655 ?
C6 Mo1 Bi1 137.1(2) . . ?
C6 Mo1 Bi1 158.5(2) . 2_655 ?
C7 Mo1 C3 35.3(3) . . ?
C7 Mo1 C4 58.5(3) . . ?
C7 Mo1 C5 59.2(3) . . ?
C7 Mo1 Mo1 133.7(2) . 2_655 ?
C7 Mo1 Bi1 152.4(2) . 2_655 ?
C7 Mo1 Bi1 101.3(2) . . ?
Bi1 Mo1 Mo1 59.045(17) . 2_655 ?
Bi1 Mo1 Mo1 55.730(17) 2_655 2_655 ?
Bi1 Mo1 Bi1 58.792(19) . 2_655 ?
Mo1 Bi1 Mo1 65.23(2) . 2_655 ?
Mo1 Bi1 Bi1 62.486(16) . 2_655 ?
Bi1 Bi1 Mo1 58.722(16) 2_655 2_655 ?

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
C3 C4 C5 C6 -0.2(9) . . . . ?
C3 C4 C5 Mo1 63.3(6) . . . . ?
C4 C3 C7 C6 0.3(9) . . . . ?
C4 C3 C7 Mo1 -63.4(6) . . . . ?
C4 C5 C6 C7 0.4(9) . . . . ?
C4 C5 C6 Mo1 65.7(6) . . . . ?
C5 C6 C7 C3 -0.4(9) . . . . ?
C5 C6 C7 Mo1 65.5(5) . . . . ?
C7 C3 C4 C5 -0.1(9) . . . . ?
C7 C3 C4 Mo1 62.0(6) . . . . ?
Mo1 C3 C4 C5 -62.1(6) . . . . ?
Mo1 C3 C7 C6 63.7(6) . . . . ?
Mo1 C4 C5 C6 -63.5(6) . . . . ?
Mo1 C5 C6 C7 -65.4(6) . . . . ?
Mo1 C6 C7 C3 -65.9(6) . . . . ?

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
-21 -4 13 0.0907 -21.2587 -3.5182 12.6257 0.2549 -0.6064 -0.7532
2 -7 13 0.1240 2.2390 -6.8067 13.2858 0.8400 0.3472 -0.4169
-6 9 10 0.0223 -6.4837 9.3470 10.1046 0.3058 -0.7428 0.5956
-14 -9 2 0.0777 -13.5114 -8.6104 1.7000 -0.1127 -0.0308 -0.9932
14 6 6 0.0515 14.1879 5.5281 5.9302 0.5730 0.1681 0.8021
15 6 4 0.0418 15.4285 5.8154 3.9325 0.4891 0.2061 0.8476
-12 -9 5 0.0846 -12.1633 -9.2329 4.6249 0.0817 0.0303 -0.9962
6 -9 -10 0.0164 6.1770 -9.4089 -9.9292 -0.3024 0.7346 -0.6074
-1 6 -15 0.0639 -1.2172 6.0089 -14.7455 -0.8882 -0.2649 0.3755

_olex2_exptl_crystal_mounting_method 'mineral oil'
_olex2_submission_original_sample_id MF272_3F
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf270_brown_oct15
_database_code_depnum_ccdc_archive 'CCDC 1486635'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_audit_creation_date             2015-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H15 Bi1 Mo3 O9'
_chemical_formula_sum            'C24 H15 Bi Mo3 O9'
_chemical_formula_weight         944.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         Bi(MoC3O3C5H5)3
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'
Bi Bi -4.1077 10.2566 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   14.8747(6)
_cell_length_b                   14.8747(6)
_cell_length_c                   7.4995(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1437.01(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1647
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      22.9700
_cell_measurement_theta_min      4.1360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.429
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_preparation       'Reaction of BiCl3 with Na[CpMo(CO)3] in THF.'
_exptl_crystal_recrystallization_method 'Cooling a concentrated THF solution.'
_exptl_crystal_size_max          0.2659
_exptl_crystal_size_mid          0.0249
_exptl_crystal_size_min          0.0169
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1451
_diffrn_reflns_av_unetI/netI     0.1541
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5998
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         3.143
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9702
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   43.00   0.2000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5716  -99.0000 -150.0000 315

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   81.00   0.2000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5716   77.0000    0.0000 485

#__ type_ start__ end____ width___ exp.time_
  3 omega  -18.00   33.00   0.2000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5716   77.0000 -180.0000 255

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   53.00   0.2000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5716  -99.0000   30.0000 365
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0271605000
_diffrn_orient_matrix_UB_12      -0.0422947000
_diffrn_orient_matrix_UB_13      0.0593386000
_diffrn_orient_matrix_UB_21      -0.0304312000
_diffrn_orient_matrix_UB_22      0.0217087000
_diffrn_orient_matrix_UB_23      0.0293192000
_diffrn_orient_matrix_UB_31      -0.0369639000
_diffrn_orient_matrix_UB_32      -0.0277444000
_diffrn_orient_matrix_UB_33      -0.0676047000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          
'The measured crystal was a very thin needle. Therefore, the diffraction is very weak.'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.791
_reflns_number_gt                986
_reflns_number_total             1680
_reflns_odcompleteness_completeness 90.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.324
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details 
;
 Flack x determined using 343 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1680
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0803P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.3333 0.6667 0.6395(3) 0.0552(7) Uani 1 3 d S T P . .
Mo1 Mo 0.5590(2) 0.78867(19) 0.5353(4) 0.0514(8) Uani 1 1 d . . . . .
O1 O 0.541(2) 0.571(2) 0.511(4) 0.085(8) Uani 1 1 d . . . . .
O2 O 0.701(2) 0.805(2) 0.219(4) 0.093(9) Uani 1 1 d . . . . .
O3 O 0.4387(17) 0.8072(18) 0.204(4) 0.072(7) Uani 1 1 d . . . . .
C1 C 0.538(3) 0.648(3) 0.522(5) 0.067(11) Uani 1 1 d . . . . .
C2 C 0.652(3) 0.797(3) 0.328(6) 0.068(10) Uani 1 1 d . . . . .
C3 C 0.479(3) 0.797(3) 0.323(5) 0.060(9) Uani 1 1 d . . . . .
C4 C 0.691(3) 0.852(4) 0.752(7) 0.098(14) Uani 1 1 d . . . . .
H4 H 0.7390 0.8279 0.7611 0.118 Uiso 1 1 calc R . . . .
C5 C 0.698(3) 0.935(3) 0.644(6) 0.094(15) Uani 1 1 d . . . . .
H5 H 0.7543 0.9727 0.5637 0.112 Uiso 1 1 calc R . . . .
C6 C 0.622(4) 0.958(3) 0.664(5) 0.079(11) Uani 1 1 d . . . . .
H6 H 0.6172 1.0129 0.6090 0.095 Uiso 1 1 calc R . . . .
C7 C 0.556(3) 0.889(4) 0.772(6) 0.080(15) Uani 1 1 d . . . . .
H7 H 0.4930 0.8854 0.8062 0.096 Uiso 1 1 calc R . . . .
C8 C 0.592(4) 0.813(3) 0.843(6) 0.096(14) Uani 1 1 d . . . . .
H8 H 0.5583 0.7570 0.9236 0.115 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
Bi1 Mo1 3.014(3) 2_665 ?
Bi1 Mo1 3.014(3) . ?
Bi1 Mo1 3.014(3) 3_565 ?
Mo1 C1 1.96(5) . ?
Mo1 C2 2.04(4) . ?
Mo1 C3 2.03(4) . ?
Mo1 C4 2.35(3) . ?
Mo1 C5 2.28(4) . ?
Mo1 C6 2.41(3) . ?
Mo1 C7 2.34(4) . ?
Mo1 C8 2.35(4) . ?
O1 C1 1.17(4) . ?
O2 C2 1.06(4) . ?
O3 C3 1.13(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.44(6) . ?
C4 C8 1.45(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.34(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.29(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.56(6) . ?
C8 H8 0.9500 . ?

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
Mo1 Bi1 Mo1 113.52(5) 2_665 3_565 ?
Mo1 Bi1 Mo1 113.52(5) 2_665 . ?
Mo1 Bi1 Mo1 113.52(5) 3_565 . ?
C1 Mo1 Bi1 80.6(10) . . ?
C1 Mo1 C2 76.5(15) . . ?
C1 Mo1 C3 104.0(15) . . ?
C1 Mo1 C4 96.8(16) . . ?
C1 Mo1 C5 128.6(16) . . ?
C1 Mo1 C6 155.5(15) . . ?
C1 Mo1 C7 133(2) . . ?
C1 Mo1 C8 97.3(16) . . ?
C2 Mo1 Bi1 138.8(10) . . ?
C2 Mo1 C4 95.5(17) . . ?
C2 Mo1 C5 87.1(16) . . ?
C2 Mo1 C6 110.0(15) . . ?
C2 Mo1 C7 140.0(15) . . ?
C2 Mo1 C8 130.8(17) . . ?
C3 Mo1 Bi1 74.2(9) . . ?
C3 Mo1 C2 78.7(15) . . ?
C3 Mo1 C4 156.2(17) . . ?
C3 Mo1 C5 120.1(17) . . ?
C3 Mo1 C6 100.5(15) . . ?
C3 Mo1 C7 110.9(14) . . ?
C3 Mo1 C8 147.4(16) . . ?
C4 Mo1 Bi1 121.1(14) . . ?
C4 Mo1 C6 59.5(16) . . ?
C5 Mo1 Bi1 133.5(11) . . ?
C5 Mo1 C4 36.1(15) . . ?
C5 Mo1 C6 33.2(14) . . ?
C5 Mo1 C7 54.0(15) . . ?
C5 Mo1 C8 58.6(17) . . ?
C6 Mo1 Bi1 105.0(12) . . ?
C7 Mo1 Bi1 79.5(11) . . ?
C7 Mo1 C4 59.7(14) . . ?
C7 Mo1 C6 31.5(14) . . ?
C7 Mo1 C8 38.9(15) . . ?
C8 Mo1 Bi1 85.6(14) . . ?
C8 Mo1 C4 36.0(14) . . ?
C8 Mo1 C6 60.1(14) . . ?
O1 C1 Mo1 171(3) . . ?
O2 C2 Mo1 177(3) . . ?
O3 C3 Mo1 176(3) . . ?
Mo1 C4 H4 122.3 . . ?
C5 C4 Mo1 69.4(19) . . ?
C5 C4 H4 128.3 . . ?
C5 C4 C8 103(4) . . ?
C8 C4 Mo1 72(2) . . ?
C8 C4 H4 128.3 . . ?
Mo1 C5 H5 116.2 . . ?
C4 C5 Mo1 75(2) . . ?
C4 C5 H5 121.9 . . ?
C6 C5 Mo1 78(2) . . ?
C6 C5 C4 116(4) . . ?
C6 C5 H5 121.9 . . ?
Mo1 C6 H6 124.8 . . ?
C5 C6 Mo1 68(2) . . ?
C5 C6 H6 127.1 . . ?
C7 C6 Mo1 71(2) . . ?
C7 C6 C5 106(4) . . ?
C7 C6 H6 127.1 . . ?
Mo1 C7 H7 119.8 . . ?
C6 C7 Mo1 77(2) . . ?
C6 C7 H7 123.5 . . ?
C6 C7 C8 113(4) . . ?
C8 C7 Mo1 71(2) . . ?
C8 C7 H7 123.5 . . ?
Mo1 C8 H8 120.8 . . ?
C4 C8 Mo1 72(2) . . ?
C4 C8 C7 101(4) . . ?
C4 C8 H8 129.3 . . ?
C7 C8 Mo1 70(2) . . ?
C7 C8 H8 129.3 . . ?

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
Mo1 C4 C5 C6 68(3) . . . . ?
Mo1 C4 C8 C7 -65(2) . . . . ?
Mo1 C5 C6 C7 62(3) . . . . ?
Mo1 C6 C7 C8 63(3) . . . . ?
Mo1 C7 C8 C4 66(3) . . . . ?
C4 C5 C6 Mo1 -66(3) . . . . ?
C4 C5 C6 C7 -4(5) . . . . ?
C5 C4 C8 Mo1 63(3) . . . . ?
C5 C4 C8 C7 -2(4) . . . . ?
C5 C6 C7 Mo1 -60(3) . . . . ?
C5 C6 C7 C8 3(5) . . . . ?
C6 C7 C8 Mo1 -66(3) . . . . ?
C6 C7 C8 C4 0(4) . . . . ?
C8 C4 C5 Mo1 -65(3) . . . . ?
C8 C4 C5 C6 4(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
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
20 -3 0 0.0154 19.9814 -2.9579 -0.0043 -0.4179 -0.6724 -0.6562
-3 8 10 0.1311 -2.9648 8.0339 9.9934 0.3337 0.5576 -0.7889
-8 21 -1 0.0010 -8.0248 20.9945 -0.9951 -0.7291 0.6708 -0.2186
8 -21 1 0.0159 8.0248 -20.9945 0.9951 0.7291 -0.6708 0.2186
3 -8 -10 0.1181 2.9648 -8.0339 -9.9934 -0.3337 -0.5576 0.7889
-20 3 0 0.0095 -19.9814 2.9579 0.0043 0.4179 0.6724 0.6562






# start Validation Reply Form
_vrf_PLAT342_mf270_brown_oct15   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.074 Ang.  
RESPONSE: This compound only crystallizes in very fine needles. The measured crystal 
was very small but it was the best measurement that could be obtained from this 
compound. Due to the low data precision and the rather low quality of the measurement
there are several issues with the refinement of this model. However, the molecular 
structure of this starting material, that has been characterized and described before
can clearly be identified from this structural model.
;
_vrf_PLAT369_mf270_brown_oct15   
;
PROBLEM: Long    C(sp2)-C(sp2) Bond  C7     -   C8     ..       1.57 Ang.  
RESPONSE: see explanation above.
;
_vrf_PLAT601_mf270_brown_oct15   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        159 Ang3  
RESPONSE: These voids have been found to be empty. There are columns of the molecules
along the threefold axis. Between these columns, there are some empty voids in the solid
state.
;
_vrf_RINTA01_mf270_brown_oct15   
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: see explanation above.
;
# end Validation Reply Form




_olex2_exptl_crystal_mounting_method 'mineral oil'
_olex2_submission_original_sample_id MF270_brown
_olex2_submission_special_instructions 'No special instructions were received'
