Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge         222

#===================================================
_audit_creation_date             'December 21 2002'
_audit_creation_method           
'from NRCVAX CIF routine and SHELXL97 with Word-Perfect Macro PREP8'
_audit_update_record             
;   
December 21 2002: Assembled from three individual CIFs.
Passes EnCIFer checks.
Passes PLATON Check.def tests
[No H-atom geometry in CIFs for 2 and 3 which
are disordered and for which not all H atoms
were located.]
;
#=========================================================
# 1. SUBMISSION DETAILS
_publ_contact_author_name        'Professor T.R. Spalding'
_publ_contact_author_address     
;
Department of Chemistry, 
University College, Cork
Ireland
;
_publ_contact_author_phone       (353)-21-902602
_publ_contact_author_fax         (353)-21-274097
_publ_contact_author_email       t.spalding@ucc.ie

_publ_requested_journal          'Dalton Transactions'

#=============================================================
_publ_section_title              
;

Metallaheteroborane Chemistry Part 16^1^. 
Contrasting Metal to Heteroborane Bonding Modes in Isoelectronic Clusters 
of {MC~2~B~9~} and {MAs~2~B~9~} Cages.  Synthesis and Characterisation of 
[9-{Fe(CO)~2~(?^5^-C~5~H~5~)}-nido-7,8-C~2~B~9~H~12~], 
[7-{Fe(CO)~2~(?^5^-C~5~H~5~)}-nido-7,8-As~2~B~9~H~10~] and 
[7-{M(CO)~2~(?^7^-C~7~H~7~)}-nido-7,8-As~2~B~9~H~10~], where M is Mo or W.
;
#=============================================================
loop_
_publ_author_name
'Jonathan Bould'
'John D. Kennedy'
'George Ferguson'
'F. Tony Deeney'
;
Gerald M. O'Riordan
;
;
T.R.Spalding
;

#=============================================================

_publ_section_exptl_refinement   
;
During the structure solution of (1) all hydrogen atoms were visible in 
difference maps. The two hydrogen atoms involved in bridging, viz. H9 to B9 
and Fe1, and H10, H11 to B10 and B11, were allowed freely to refine 
isotropically.  Hydrogen atoms bonded to C7, C8, B10 and B11 were positioned 
at coordinates obtained from a difference map and were not refined.  All other 
hydrogen atoms were treated as riding atoms using the SHELXL defaults (AFIX 43 
for cyclopentadienyl H atoms (C-H 0.93\%A) and AFIX 153 for the H atoms bonded
to B1 to B6 (B-H 1.10\%A)). 

For compound (2) it soon became apparent that there was considerable disorder 
present in the structure; all atoms except those of the {Fe(CO)~2~} moiety were 
disordered. A quasi-toroidal electron-density distribution found for the 
cyclopentadiene unit was consistent with the atoms of this ring system being 
equally disordered over two sets of sites; in the subsequent refinement process,
the atoms were constrained to be planar pentagons with standard geometry.  It 
was evident that the arsenic atom bonded to iron was disordered unequally over 
two adjacent locations and that the diarsenaborane cage was grossly disordered
unequally over at least three orientations that occupied substantially the same 
volume element in the crystal lattice.  After many trial refinements using 
combinations of DFIX restraints available in SHELXL-97, the best diarsenaborane 
cage models had overall occupancies of 0.811(3) and 0.189(3) for the two As 
atoms bonded to iron.  Because of the disorder no hydrogen atoms were visible 
in difference maps; those hydrogen atoms whose coordinates could be assigned 
on the basis of known geometry (using the HFIX options in SHELXL-97) were 
included in the refinement cycles as riding atoms. The boron atoms of the 
minor diarsenaborane cage were only allowed isotropic motion; all other 
non-H atoms were refined anisotropically.

For molecule (3) several atoms of the As~2~B~9~ cage were disordered, with 
As/B mixing.  This was allowed for by a suitable choice of restraints in 
the refinement, so that the electron count in the As~2~B~9~ moiety summed 
to 111 electrons.  All 9 terminal H atoms bonded to what were essentially 
"pure" B atoms were visible in difference maps. Two H atoms of the 
As~2~B~9~H~11~ (that involved in a B-B bridge and that at disordered 
As site) were not located.  H atoms which could be positioned were treated 
as riding atoms (C-H 0.93, B-H 1.10\%A).
;

_publ_section_references         
;
Enraf-Nonius (1992).  CAD4-PC Software, Version 1.1.  Enraf-Nonius, Delft,
Holland.

Ferguson, G. (1998).  PREP8 - a WordPerfect-5.1 macro to merge and
polish CIF format files from NRCVAX and SHELXL97 programs.  University of
Guelph, Canada.

Gabe, E.J., Le Page, Y., Charland, J.-P., Lee, F.L. & White, P.S. (1989). 
J. Appl. Cryst. 22, 384--387.

Johnson, C.K. (1976).  ORTEP - A Fortran Thermal Ellipsoid Plot Program,
Technical Report ORNL-5138, Oak Ridge National Laboratory, U.S.A.

Sheldrick, G.M. (1997).  SHELXL97.  Program for the refinement of crystal
structures.  University of G\"ottingen, Germany.

Spek, A.L. (1998).  PLATON Molecular Geometry Program, November 1998 version.
University of Utrecht, Utrecht, Holland.
;
#===========================================================

data_1 #  Molecule 1-98-12
_database_code_CSD               200271

#===========================================================

# 5. Chemical Data
_chemical_name_systematic        
;
?  #Insert the chemical name here.
;
_chemical_name_common            ?
_chemical_formula_moiety         'C9 H17 B9 Fe O2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C9 H17 B9 Fe O2'
_chemical_formula_weight         310.37
_chemical_compound_source        'synthesized by the authors, see text'

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

#================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   6.8776(4)
_cell_length_b                   9.9354(5)
_cell_length_c                   11.7304(13)
_cell_angle_alpha                86.065(6)
_cell_angle_beta                 78.903(8)
_cell_angle_gamma                74.073(5)
_cell_volume                     756.27(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(1)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      17.36
_cell_measurement_theta_max      24.50
_cell_special_details            
;
?  #Insert any comments here.
;
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .19
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             316
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSORB in NRCVAX, Gabe et al., 1989)'
_exptl_absorpt_correction_T_min  .6880
_exptl_absorpt_correction_T_max  .8368

#================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
?  #Insert any special details here.
;

_diffrn_ambient_temperature      294(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_standards_number         3
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        1.3
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 -3 0
-1 -5 0
-2 2 4

_diffrn_reflns_number            3455
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_reflns_number_total             3455
_reflns_number_gt                3133
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_cell_refinement       'SET4 & CELDIM (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_structure_solution    'NRCVAX96 via Patterson heavy-atom method'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'NRCVAX96, ORTEP (Johnson, 1976), PLATON (Spek, 1998)'
_computing_publication_material  
'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'

#===============================================================

_refine_special_details          
; 
During the structure solution of (1) all hydrogen atoms were visible in 
difference maps. The two hydrogen atoms involved in bridging, viz. H9 to B9 
and Fe1, and H10, H11 to B10 and B11, were allowed freely to refine 
isotropically.  Hydrogen atoms bonded to C7, C8, B10 and B11 were positioned 
at coordinates obtained from a difference map and were not refined.  All other 
hydrogen atoms were treated as riding atoms using the SHELXL defaults (AFIX 43 
for cyclopentadienyl H atoms (C-H 0.93\%A) and AFIX 153 for the H atoms bonded
to B1 to B6 (B-H 1.10\%A)). 

;
# 8. Refinement Data

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.1878P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0121(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3455
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.243

#===============================================================

# 9. Atomic Coordinates and Displacement Parameters

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_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.14207(3) 0.167630(19) 0.250398(16) 0.02867(7) Uani 1 d . . .
O1 O -0.0843(3) 0.1872(2) 0.06137(15) 0.0872(5) Uani 1 d . . .
C21 C 0.0054(3) 0.17828(18) 0.13355(15) 0.0474(4) Uani 1 d . . .
O2 O -0.1117(2) 0.01167(16) 0.40152(11) 0.0598(3) Uani 1 d . . .
C22 C -0.0113(2) 0.07074(16) 0.34230(13) 0.0381(3) Uani 1 d . . .
B1 B 0.6649(3) -0.31293(17) 0.14797(16) 0.0391(4) Uani 1 d . . .
B2 B 0.5464(3) -0.40840(17) 0.25738(17) 0.0400(4) Uani 1 d . . .
B3 B 0.4208(3) -0.33691(17) 0.14179(16) 0.0410(4) Uani 1 d . . .
B4 B 0.4697(3) -0.17220(16) 0.10447(14) 0.0354(3) Uani 1 d . . .
B5 B 0.6219(2) -0.14075(16) 0.19936(14) 0.0335(3) Uani 1 d . . .
B6 B 0.6685(2) -0.28872(17) 0.29814(16) 0.0370(3) Uani 1 d . . .
C7 C 0.2963(2) -0.31637(15) 0.28240(14) 0.0391(3) Uani 1 d . . .
C8 C 0.2540(2) -0.18482(14) 0.20257(13) 0.0333(3) Uani 1 d . . .
B9 B 0.3552(2) -0.06534(15) 0.22765(13) 0.0284(3) Uani 1 d . . .
B10 B 0.4869(2) -0.12727(17) 0.34581(14) 0.0333(3) Uani 1 d . . .
B11 B 0.4241(3) -0.29713(18) 0.38084(15) 0.0402(4) Uani 1 d . . .
C11 C 0.3118(3) 0.31362(18) 0.20140(17) 0.0555(5) Uani 1 d . . .
C12 C 0.3801(3) 0.23364(18) 0.2954(2) 0.0637(6) Uani 1 d . . .
C13 C 0.2183(4) 0.2522(2) 0.38818(18) 0.0656(6) Uani 1 d . . .
C14 C 0.0459(3) 0.3449(2) 0.35208(18) 0.0602(5) Uani 1 d . . .
C15 C 0.1053(3) 0.38284(16) 0.23796(18) 0.0552(4) Uani 1 d . . .
H1 H 0.8050 -0.3633 0.0870 0.047 Uiso 1 calc R . .
H2 H 0.6079 -0.5223 0.2665 0.048 Uiso 1 calc R . .
H3 H 0.3945 -0.4017 0.0769 0.049 Uiso 1 calc R . .
H4 H 0.4781 -0.1317 0.0145 0.043 Uiso 1 calc R . .
H5 H 0.7333 -0.0791 0.1697 0.040 Uiso 1 calc R . .
H6 H 0.8095 -0.3251 0.3354 0.044 Uiso 1 calc R . .
H7 H 0.1977 -0.3619 0.3017 0.053 Uiso 1 d . . .
H8 H 0.1289 -0.1657 0.1749 0.040 Uiso 1 d . . .
H9 H 0.315(3) 0.0498(18) 0.1751(15) 0.041(4) Uiso 1 d . . .
H10 H 0.5250 -0.0677 0.4073 0.043 Uiso 1 d . . .
H11 H 0.4119 -0.3463 0.4656 0.050 Uiso 1 d . . .
H111 H 0.340(3) -0.161(2) 0.3918(17) 0.054(5) Uiso 1 d . . .
H11A H 0.3895 0.3197 0.1279 0.067 Uiso 1 calc R . .
H12 H 0.5126 0.1772 0.2956 0.076 Uiso 1 calc R . .
H13 H 0.2226 0.2108 0.4615 0.079 Uiso 1 calc R . .
H14 H -0.0846 0.3751 0.3969 0.072 Uiso 1 calc R . .
H15 H 0.0215 0.4444 0.1929 0.066 Uiso 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.02772(11) 0.02510(11) 0.03240(11) -0.00115(7) -0.00827(7) -0.00361(7)
O1 0.0928(12) 0.1192(15) 0.0730(10) 0.0242(10) -0.0572(9) -0.0442(11)
C21 0.0470(9) 0.0503(9) 0.0492(9) 0.0067(7) -0.0191(7) -0.0147(7)
O2 0.0551(7) 0.0797(9) 0.0513(7) 0.0015(7) 0.0013(6) -0.0375(7)
C22 0.0331(7) 0.0442(8) 0.0372(7) -0.0052(6) -0.0062(6) -0.0095(6)
B1 0.0371(8) 0.0302(8) 0.0438(9) -0.0052(6) -0.0015(7) -0.0018(6)
B2 0.0403(8) 0.0274(7) 0.0515(10) 0.0003(7) -0.0112(7) -0.0057(6)
B3 0.0496(10) 0.0283(7) 0.0468(9) -0.0069(7) -0.0146(8) -0.0077(7)
B4 0.0426(8) 0.0296(7) 0.0314(7) -0.0033(6) -0.0051(6) -0.0054(6)
B5 0.0268(7) 0.0300(7) 0.0421(8) -0.0020(6) -0.0028(6) -0.0068(6)
B6 0.0304(7) 0.0324(8) 0.0473(9) 0.0003(7) -0.0124(6) -0.0033(6)
C7 0.0354(7) 0.0304(7) 0.0541(9) 0.0045(6) -0.0092(6) -0.0136(6)
C8 0.0304(6) 0.0298(6) 0.0425(7) -0.0021(5) -0.0131(5) -0.0075(5)
B9 0.0265(6) 0.0253(6) 0.0332(7) -0.0026(5) -0.0073(5) -0.0045(5)
B10 0.0325(7) 0.0321(7) 0.0359(8) -0.0032(6) -0.0108(6) -0.0057(6)
B11 0.0435(9) 0.0364(8) 0.0390(9) 0.0074(7) -0.0072(7) -0.0098(7)
C11 0.0702(12) 0.0413(9) 0.0585(11) -0.0136(8) 0.0083(9) -0.0314(8)
C12 0.0461(9) 0.0345(8) 0.1210(19) -0.0144(10) -0.0358(11) -0.0107(7)
C13 0.1178(19) 0.0510(10) 0.0501(10) 0.0050(8) -0.0402(12) -0.0435(12)
C14 0.0624(11) 0.0458(10) 0.0667(12) -0.0267(9) 0.0110(9) -0.0146(8)
C15 0.0714(12) 0.0247(7) 0.0703(12) -0.0001(7) -0.0265(10) -0.0050(7)

#===============================================================

# 10. Molecular Geometry

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
Fe1 C21 1.7874(16) . no
Fe1 C22 1.7829(16) . no
Fe1 C11 2.0864(16) . no
Fe1 C12 2.0880(17) . no
Fe1 C14 2.0751(17) . no
Fe1 C13 2.0851(17) . no
Fe1 C15 2.0813(16) . no
Fe1 B9 2.3769(14) . no
Fe1 H9 1.593(17) . no
O1 C21 1.125(2) . no
O2 C22 1.1337(19) . no
B1 B2 1.751(2) . no
B1 B3 1.775(3) . no
B1 B4 1.776(2) . no
B1 B5 1.781(2) . no
B1 B6 1.800(3) . no
B1 H1 1.10 . no
B2 C7 1.691(2) . no
B2 B3 1.753(3) . no
B2 B6 1.769(2) . no
B2 B11 1.808(3) . no
B2 H2 1.10 . no
B3 C7 1.703(2) . no
B3 C8 1.729(2) . no
B3 B4 1.769(2) . no
B3 H3 1.10 . no
B4 C8 1.722(2) . no
B4 B5 1.763(2) . no
B4 B9 1.775(2) . no
B4 H4 1.10 . no
B5 B9 1.755(2) . no
B5 B10 1.783(2) . no
B5 B6 1.805(2) . no
B5 H5 1.10 . no
B6 B10 1.789(2) . no
B6 B11 1.792(2) . no
B6 H6 1.10 . no
C7 C8 1.549(2) . no
C7 B11 1.629(2) . no
C7 H7 0.90 . no
C8 B9 1.5999(19) . no
C8 H8 0.94 . no
B9 B10 1.784(2) . no
B9 H9 1.249(17) . no
B10 B11 1.855(2) . no
B10 H10 1.07 . no
B10 H111 1.175(19) . no
B11 H11 1.08 . no
B11 H111 1.319(19) . no
C11 C15 1.394(3) . no
C11 C12 1.394(3) . no
C11 H11A 0.93 . no
C12 C13 1.381(3) . no
C12 H12 0.93 . no
C13 C14 1.404(3) . no
C13 H13 0.93 . no
C14 C15 1.381(3) . no
C14 H14 0.93 . no
C15 H15 0.93 . no

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
C21 Fe1 C22 93.40(7) . . no
C11 Fe1 C22 158.94(7) . . no
Fe1 C21 O1 178.41(19) . . no
Fe1 C22 O2 178.57(14) . . no
Fe1 H9 B9 113.0(12) . . no
B11 B10 H111 45.0(9) . . no
B10 B11 H111 39.1(8) . . no
B10 H111 B11 95.9(13) . . no
B2 B1 B3 59.61(10) . . no
B2 B1 B4 107.71(12) . . no
B3 B1 B4 59.77(9) . . no
B2 B1 B5 108.11(12) . . no
B3 B1 B5 107.15(11) . . no
B4 B1 B5 59.42(9) . . no
B2 B1 B6 59.73(10) . . no
B3 B1 B6 107.09(12) . . no
B4 B1 B6 107.71(11) . . no
B5 B1 B6 60.53(9) . . no
C7 B2 B1 104.57(11) . . no
C7 B2 B3 59.26(10) . . no
B1 B2 B3 60.87(10) . . no
C7 B2 B6 102.05(11) . . no
B1 B2 B6 61.51(10) . . no
B3 B2 B6 109.48(12) . . no
C7 B2 B11 55.39(10) . . no
B1 B2 B11 109.10(12) . . no
B3 B2 B11 107.09(12) . . no
B6 B2 B11 60.14(10) . . no
C7 B3 C8 53.63(9) . . no
C7 B3 B2 58.57(10) . . no
C8 B3 B2 101.24(12) . . no
C7 B3 B4 103.11(11) . . no
C8 B3 B4 58.97(9) . . no
B2 B3 B4 107.93(12) . . no
C7 B3 B1 103.04(12) . . no
C8 B3 B1 102.41(11) . . no
B2 B3 B1 59.52(10) . . no
B4 B3 B1 60.14(10) . . no
C8 B4 B5 100.34(10) . . no
C8 B4 B3 59.35(9) . . no
B5 B4 B3 108.20(12) . . no
C8 B4 B9 54.43(8) . . no
B5 B4 B9 59.50(8) . . no
B3 B4 B9 106.17(12) . . no
C8 B4 B1 102.64(11) . . no
B5 B4 B1 60.44(9) . . no
B3 B4 B1 60.08(10) . . no
B9 B4 B1 106.91(11) . . no
B9 B5 B4 60.59(9) . . no
B9 B5 B1 107.52(11) . . no
B4 B5 B1 60.14(9) . . no
B9 B5 B10 60.53(9) . . no
B4 B5 B10 111.19(11) . . no
B1 B5 B10 110.16(11) . . no
B9 B5 B6 105.79(11) . . no
B4 B5 B6 108.06(11) . . no
B1 B5 B6 60.25(9) . . no
B10 B5 B6 59.81(9) . . no
B2 B6 B10 111.54(11) . . no
B2 B6 B11 61.01(10) . . no
B10 B6 B11 62.39(9) . . no
B2 B6 B1 58.76(10) . . no
B10 B6 B1 109.04(11) . . no
B11 B6 B1 107.61(12) . . no
B2 B6 B5 106.29(12) . . no
B10 B6 B5 59.50(9) . . no
B11 B6 B5 107.23(11) . . no
B1 B6 B5 59.22(9) . . no
C8 C7 B11 111.36(11) . . no
C8 C7 B2 112.26(12) . . no
B11 C7 B2 65.94(10) . . no
C8 C7 B3 64.03(10) . . no
B11 C7 B3 118.45(12) . . no
B2 C7 B3 62.17(10) . . no
C7 C8 B9 114.73(11) . . no
C7 C8 B4 112.43(11) . . no
B9 C8 B4 64.45(9) . . no
C7 C8 B3 62.34(10) . . no
B9 C8 B3 116.62(11) . . no
B4 C8 B3 61.68(9) . . no
C8 B9 B5 105.72(10) . . no
C8 B9 B4 61.11(9) . . no
B5 B9 B4 59.92(9) . . no
C8 B9 B10 106.76(11) . . no
B5 B9 B10 60.51(9) . . no
B4 B9 B10 110.62(10) . . no
C8 B9 Fe1 118.11(9) . . no
B5 B9 Fe1 134.48(9) . . no
B4 B9 Fe1 132.90(9) . . no
B10 B9 Fe1 113.57(8) . . no
B5 B10 B9 58.95(9) . . no
B5 B10 B6 60.70(9) . . no
B9 B10 B6 105.27(11) . . no
B5 B10 B11 105.49(11) . . no
B9 B10 B11 101.29(10) . . no
B6 B10 B11 58.89(9) . . no
C7 B11 B6 103.56(12) . . no
C7 B11 B2 58.67(10) . . no
B6 B11 B2 58.85(10) . . no
C7 B11 B10 105.60(11) . . no
B6 B11 B10 58.72(9) . . no
B2 B11 B10 106.86(12) . . no
C15 C11 C12 107.26(17) . . no
C15 C11 Fe1 70.26(10) . . no
C12 C11 Fe1 70.55(10) . . no
C13 C12 C11 108.58(17) . . no
C13 C12 Fe1 70.57(10) . . no
C11 C12 Fe1 70.43(10) . . no
C12 C13 C14 107.82(18) . . no
C12 C13 Fe1 70.79(11) . . no
C14 C13 Fe1 69.89(10) . . no
C15 C14 C13 107.62(18) . . no
C15 C14 Fe1 70.84(10) . . no
C13 C14 Fe1 70.66(10) . . no
C14 C15 C11 108.70(17) . . no
C14 C15 Fe1 70.36(10) . . no
C11 C15 Fe1 70.66(9) . . no

#================================================================

data_2 #  Compound 2-94-103
_database_code_CSD               200272

#================================================================

# 5. Chemical Data

_chemical_name_systematic        
;
?  #Insert the chemical name here.
;
_chemical_name_common            ?
_chemical_formula_moiety         'C7 H15 As2 B9 Fe O2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C7 H15 As2 B9 Fe O2'
_chemical_formula_weight         434.17
_chemical_compound_source        'synthesized by the authors, see text'

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

#================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.7338(9)
_cell_length_b                   12.1033(11)
_cell_length_c                   13.3083(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.132(10)
_cell_angle_gamma                90.00
_cell_volume                     1612.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(1)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      9.45
_cell_measurement_theta_max      15.00
_cell_special_details            
;
?  #Insert any comments here.
;
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.26
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    4.997
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   'ABSO in NRCVAX (Gabe et al., 1989)'
_exptl_absorpt_correction_T_min  0.1996
_exptl_absorpt_correction_T_max  0.3523

#================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
?  #Insert any special details here.
;

_diffrn_ambient_temperature      294(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_standards_number         3
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        1.0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 -4 3
5 0 7
-4 -5 1

_diffrn_reflns_number            3650
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_full        26.90
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             3509
_reflns_number_gt                2404
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_cell_refinement       
'SET4 & CELDIM in CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_structure_solution    'NRCVAX96 via Patterson heavy-atom method'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'NRCVAX96, ORTEP (Johnson, 1976), PLATON (Spek, 1998)'
_computing_publication_material  
'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'

#====================================================================

_refine_special_details          
; 
For compound (2) it soon became apparent that there was considerable disorder 
present in the structure; all atoms except those of the {Fe(CO)~2~} moiety were 
disordered. A quasi-toroidal electron-density distribution found for the 
cyclopentadiene unit was consistent with the atoms of this ring system being 
equally disordered over two sets of sites; in the subsequent refinement process,
the atoms were constrained to be planar pentagons with standard geometry.  It 
was evident that the arsenic atom bonded to iron was disordered unequally over 
two adjacent locations and that the diarsenaborane cage was grossly disordered
unequally over at least three orientations that occupied substantially the same 
volume element in the crystal lattice.  After many trial refinements using 
combinations of DFIX restraints available in SHELXL-97, the best diarsenaborane 
cage models had overall occupancies of 0.811(3) and 0.189(3) for the two As 
atoms bonded to iron.  Because of the disorder no hydrogen atoms were visible 
in difference maps; those hydrogen atoms whose coordinates could be assigned 
on the basis of known geometry (using the HFIX options in SHELXL-97) were 
included in the refinement cycles as riding atoms. The boron atoms of the 
minor diarsenaborane cage were only allowed isotropic motion; all other 
non-H atoms were refined anisotropically.
;
# 8. Refinement Data

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+1.5764P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3509
_refine_ls_number_parameters     292
_refine_ls_number_restraints     373
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.665
_refine_diff_density_min         -1.178

#====================================================================

# 9. Atomic Coordinates and Displacement Parameters

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_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.15686(7) 0.30979(6) 0.70969(6) 0.0450(2) Uani 1 d . . .
C1 C -0.1003(6) 0.2171(5) 0.8206(5) 0.0595(14) Uani 1 d U . .
O1 O -0.0622(5) 0.1605(4) 0.8929(4) 0.0866(14) Uani 1 d U . .
C2 C -0.2432(6) 0.2088(5) 0.6152(6) 0.0617(15) Uani 1 d U . .
O2 O -0.3034(6) 0.1456(4) 0.5518(4) 0.0915(15) Uani 1 d U . .
C11 C -0.1307(16) 0.480(2) 0.6852(15) 0.071(6) Uani 0.50 d PDU A 1
C12 C -0.1364(15) 0.4615(18) 0.7875(11) 0.062(5) Uani 0.50 d PDU A 1
C13 C -0.2615(18) 0.4136(15) 0.7742(12) 0.061(5) Uani 0.50 d PDU A 1
C14 C -0.3343(11) 0.4041(14) 0.6618(14) 0.062(4) Uani 0.50 d PDU A 1
C15 C -0.2535(18) 0.4440(16) 0.6075(9) 0.066(4) Uani 0.50 d PDU A 1
C21 C -0.1059(12) 0.4698(19) 0.7697(14) 0.062(5) Uani 0.50 d PDU A 2
C22 C -0.1976(17) 0.4225(13) 0.8115(9) 0.059(4) Uani 0.50 d PDU A 2
C23 C -0.3154(13) 0.3965(13) 0.7236(16) 0.066(5) Uani 0.50 d PDU A 2
C24 C -0.2956(15) 0.4278(16) 0.6277(10) 0.068(5) Uani 0.50 d PDU A 2
C25 C -0.1669(19) 0.474(2) 0.6570(14) 0.062(4) Uani 0.50 d PDU A 2
B1 B 0.1884(7) 0.1123(6) 0.5750(7) 0.083(3) Uani 0.811(3) d PDU B 3
B2 B 0.0480(6) 0.2019(5) 0.5470(5) 0.057(2) Uani 0.811(3) d PDU B 3
B3 B 0.1157(7) 0.1237(6) 0.6767(6) 0.072(3) Uani 0.811(3) d PDU B 3
B4 B 0.2969(8) 0.1254(7) 0.7129(6) 0.101(4) Uani 0.811(3) d PDU B 3
B5 B 0.3357(7) 0.1974(7) 0.6135(7) 0.078(3) Uani 0.811(3) d PDU B 3
B6 B 0.1851(6) 0.2441(6) 0.5110(5) 0.046(2) Uani 0.811(3) d PDU B 3
As7 As 0.04595(10) 0.29107(9) 0.68394(9) 0.0440(3) Uani 0.811(3) d PDU B 3
As8 As 0.23558(10) 0.21422(16) 0.82104(8) 0.1269(7) Uani 0.762(2) d PDU B 3
B9 B 0.3604(8) 0.2668(9) 0.7370(6) 0.103(4) Uani 0.811(3) d PDU B 3
B10 B 0.2829(7) 0.3388(7) 0.6094(6) 0.063(2) Uani 0.811(3) d PDU B 3
B11 As 0.0979(5) 0.3536(4) 0.5536(4) 0.0850(18) Uani 0.171(2) d PDU B 3
B1A B 0.3372(13) 0.2070(14) 0.7320(19) 0.059(8) Uiso 0.189(3) d PDU B 4
B2A B 0.2113(12) 0.3082(12) 0.7258(16) 0.066(8) Uiso 0.189(3) d PDU B 4
B3A B 0.1827(11) 0.1644(10) 0.7453(11) 0.056(7) Uiso 0.189(3) d PDU B 4
B4A B 0.2578(11) 0.0814(15) 0.6695(18) 0.055(8) Uiso 0.189(3) d PDU B 4
B5A B 0.319(2) 0.177(2) 0.595(2) 0.080(11) Uiso 0.189(3) d PDU B 4
B6A B 0.299(2) 0.3164(19) 0.633(2) 0.061(10) Uiso 0.189(3) d PDU B 4
As7A As 0.0078(4) 0.2544(4) 0.6438(4) 0.0426(9) Uani 0.189(3) d PDU B 4
As8A As 0.0463(4) 0.0630(3) 0.6207(3) 0.0714(15) Uani 0.189(3) d PDU B 4
B9A B 0.167(2) 0.101(3) 0.5274(16) 0.094(15) Uiso 0.189(3) d PDU B 4
B10A B 0.165(4) 0.250(3) 0.527(3) 0.074(11) Uiso 0.189(3) d PDU B 4
B11A B 0.1303(18) 0.369(2) 0.595(2) 0.069(12) Uiso 0.189(3) d PDU B 4
H11 H -0.0590 0.5095 0.6708 0.085 Uiso 0.50 calc PR A 1
H12 H -0.0693 0.4781 0.8530 0.075 Uiso 0.50 calc PR A 1
H13 H -0.2908 0.3922 0.8291 0.074 Uiso 0.50 calc PR A 1
H14 H -0.4204 0.3763 0.6300 0.074 Uiso 0.50 calc PR A 1
H15 H -0.2764 0.4467 0.5332 0.080 Uiso 0.50 calc PR A 1
H21 H -0.0202 0.4943 0.8099 0.075 Uiso 0.50 calc PR A 2
H22 H -0.1830 0.4105 0.8839 0.071 Uiso 0.50 calc PR A 2
H23 H -0.3922 0.3647 0.7278 0.079 Uiso 0.50 calc PR A 2
H24 H -0.3568 0.4194 0.5578 0.082 Uiso 0.50 calc PR A 2
H25 H -0.1286 0.5015 0.6097 0.074 Uiso 0.50 calc PR A 2
H1 H 0.1793 0.0340 0.5310 0.100 Uiso 0.811(3) calc PR B 3
H2 H -0.0495 0.1779 0.4874 0.069 Uiso 0.811(3) calc PR B 3
H3 H 0.0592 0.0546 0.6931 0.086 Uiso 0.811(3) calc PR B 3
H4 H 0.3583 0.0544 0.7539 0.121 Uiso 0.811(3) calc PR B 3
H5 H 0.4233 0.1735 0.5941 0.093 Uiso 0.811(3) calc PR B 3
H6 H 0.1779 0.2483 0.4265 0.055 Uiso 0.811(3) calc PR B 3
H1A H 0.4337 0.2044 0.7995 0.071 Uiso 0.189(3) calc PR B 4
H2A H 0.2283 0.3648 0.7941 0.080 Uiso 0.189(3) calc PR B 4
H3A H 0.1832 0.1393 0.8249 0.068 Uiso 0.189(3) calc PR B 4
H4A H 0.3092 0.0029 0.6999 0.066 Uiso 0.189(3) calc PR B 4
H5A H 0.4031 0.1605 0.5688 0.096 Uiso 0.189(3) calc PR B 4
H6A H 0.3736 0.3777 0.6315 0.073 Uiso 0.189(3) calc PR B 4

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0431(4) 0.0433(4) 0.0594(5) -0.0017(3) 0.0313(4) -0.0017(3)
C1 0.063(4) 0.061(3) 0.067(4) 0.002(3) 0.038(3) -0.005(3)
O1 0.090(4) 0.100(3) 0.081(3) 0.030(3) 0.044(3) 0.003(3)
C2 0.063(4) 0.049(3) 0.079(4) -0.001(3) 0.033(3) -0.001(3)
O2 0.101(4) 0.073(3) 0.091(4) -0.023(3) 0.023(3) -0.019(3)
C11 0.080(11) 0.039(8) 0.097(12) 0.009(9) 0.038(9) -0.001(8)
C12 0.064(9) 0.058(8) 0.082(9) -0.010(7) 0.046(8) -0.017(8)
C13 0.060(12) 0.060(9) 0.086(12) -0.004(10) 0.053(10) 0.003(10)
C14 0.054(8) 0.061(8) 0.078(11) 0.001(9) 0.034(8) 0.011(6)
C15 0.068(11) 0.048(7) 0.098(10) 0.012(7) 0.049(9) 0.007(8)
C21 0.067(8) 0.050(7) 0.100(11) -0.019(7) 0.066(8) -0.027(6)
C22 0.067(10) 0.049(7) 0.081(9) -0.021(7) 0.051(8) -0.011(8)
C23 0.046(9) 0.060(8) 0.098(14) -0.013(12) 0.035(10) 0.000(7)
C24 0.063(11) 0.068(12) 0.085(10) 0.007(9) 0.040(8) 0.020(9)
C25 0.064(9) 0.046(8) 0.097(10) 0.001(9) 0.056(9) 0.000(8)
B1 0.092(7) 0.050(5) 0.143(11) 0.005(6) 0.085(7) 0.017(4)
B2 0.049(4) 0.080(5) 0.050(4) -0.020(4) 0.026(3) -0.005(4)
B3 0.063(5) 0.058(5) 0.109(8) 0.010(5) 0.048(6) 0.005(4)
B4 0.067(6) 0.136(10) 0.117(9) 0.074(8) 0.052(6) 0.064(7)
B5 0.047(5) 0.115(8) 0.087(7) 0.031(6) 0.043(5) 0.039(5)
B6 0.034(4) 0.065(5) 0.047(4) -0.008(3) 0.026(3) 0.009(3)
As7 0.0390(5) 0.0526(5) 0.0484(5) -0.0022(4) 0.0252(4) -0.0014(4)
As8 0.0484(6) 0.281(2) 0.0526(6) 0.0588(8) 0.0195(4) 0.0146(8)
B9 0.049(5) 0.207(13) 0.054(5) 0.029(7) 0.021(4) -0.019(7)
B10 0.051(5) 0.100(7) 0.044(5) 0.001(5) 0.022(4) -0.011(5)
B11 0.083(3) 0.107(4) 0.089(4) -0.017(3) 0.059(3) -0.012(3)
As7A 0.0358(19) 0.043(2) 0.055(2) 0.0024(16) 0.0234(18) 0.0017(14)
As8A 0.089(3) 0.046(2) 0.102(3) -0.0007(18) 0.062(3) 0.0003(17)

#====================================================================

# 10. Molecular Geometry

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
Fe1 C2 1.759(6) . no
Fe1 C1 1.778(7) . no
Fe1 C23 2.064(15) . no
Fe1 C13 2.067(15) . no
Fe1 C24 2.068(15) . no
Fe1 C22 2.077(14) . no
Fe1 C12 2.08(2) . no
Fe1 C21 2.09(2) . no
Fe1 C25 2.09(2) . no
Fe1 C14 2.112(15) . no
Fe1 C11 2.11(2) . no
Fe1 C15 2.132(17) . no
Fe1 As7 2.3336(14) . no
Fe1 As7A 2.337(5) . no
C1 O1 1.130(7) . no
C2 O2 1.149(7) . no
C11 C12 1.403(9) . no
C11 C15 1.417(9) . no
C12 C13 1.414(9) . no
C13 C14 1.421(9) . no
C14 C15 1.400(8) . no
C21 C25 1.405(9) . no
C21 C22 1.415(8) . no
C22 C23 1.414(9) . no
C23 C24 1.419(9) . no
C24 C25 1.406(9) . no
B1 B2 1.784(8) . no
B1 B4 1.791(9) . no
B1 B3 1.794(8) . no
B1 B5 1.799(8) . no
B1 B6 1.804(8) . no
B2 B6 1.780(7) . no
B2 B3 1.870(8) . no
B2 B11 1.906(7) . no
B2 As7 2.125(6) . no
B3 B4 1.828(8) . no
B3 As7 2.174(6) . no
B3 As8 2.183(7) . no
B4 B5 1.755(8) . no
B4 B9 1.827(9) . no
B4 As8 2.084(7) . no
B5 B9 1.779(9) . no
B5 B6 1.790(8) . no
B5 B10 1.798(8) . no
B6 B10 1.772(8) . no
B6 B11 1.827(7) . no
As7 B11 2.143(4) . no
As7 As8 2.3789(14) . no
As8 B9 2.128(7) . no
B9 B10 1.821(8) . no
B10 B11 1.861(7) . no
B1A B4A 1.794(10) . no
B1A B5A 1.797(11) . no
B1A B2A 1.804(10) . no
B1A B6A 1.804(10) . no
B1A B3A 1.805(10) . no
B2A B11A 1.796(10) . no
B2A B6A 1.800(11) . no
B2A B3A 1.802(10) . no
B2A As7A 2.160(10) . no
B3A B4A 1.805(10) . no
B3A As8A 2.156(10) . no
B3A As7A 2.170(10) . no
B4A B5A 1.793(11) . no
B4A B9A 1.804(11) . no
B4A As8A 2.135(10) . no
B5A B9A 1.798(11) . no
B5A B6A 1.799(11) . no
B5A B10A 1.801(11) . no
B6A B10A 1.797(11) . no
B6A B11A 1.808(10) . no
As7A B11A 2.161(10) . no
As7A As8A 2.393(5) . no
As8A B9A 2.146(10) . no
B9A B10A 1.801(11) . no
B10A B11A 1.802(11) . no

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 Fe1 C1 95.1(3) . . no
C2 Fe1 C23 100.3(5) . . no
C1 Fe1 C23 107.0(6) . . no
C2 Fe1 C13 119.6(6) . . no
C1 Fe1 C13 96.5(4) . . no
C23 Fe1 C13 20.7(4) . . no
C2 Fe1 C24 90.5(5) . . no
C1 Fe1 C24 147.1(6) . . no
C23 Fe1 C24 40.2(3) . . no
C13 Fe1 C24 53.4(5) . . no
C2 Fe1 C22 137.9(5) . . no
C1 Fe1 C22 87.8(4) . . no
C23 Fe1 C22 39.9(3) . . no
C13 Fe1 C22 19.3(4) . . no
C24 Fe1 C22 67.1(4) . . no
C2 Fe1 C12 154.6(5) . . no
C1 Fe1 C12 101.6(5) . . no
C23 Fe1 C12 56.6(5) . . no
C13 Fe1 C12 39.9(4) . . no
C24 Fe1 C12 65.2(6) . . no
C22 Fe1 C12 26.5(5) . . no
C2 Fe1 C21 156.1(6) . . no
C1 Fe1 C21 107.7(6) . . no
C23 Fe1 C21 66.7(4) . . no
C13 Fe1 C21 52.0(5) . . no
C24 Fe1 C21 66.5(5) . . no
C22 Fe1 C21 39.7(3) . . no
C12 Fe1 C21 13.2(5) . . no
C2 Fe1 C25 117.9(6) . . no
C1 Fe1 C25 146.8(6) . . no
C23 Fe1 C25 66.6(5) . . no
C13 Fe1 C25 66.0(6) . . no
C24 Fe1 C25 39.5(4) . . no
C22 Fe1 C25 66.4(5) . . no
C12 Fe1 C25 46.7(6) . . no
C21 Fe1 C25 39.2(4) . . no
C2 Fe1 C14 88.5(4) . . no
C1 Fe1 C14 126.3(5) . . no
C23 Fe1 C14 21.4(4) . . no
C13 Fe1 C14 39.7(3) . . no
C24 Fe1 C14 21.3(4) . . no
C22 Fe1 C14 57.5(4) . . no
C12 Fe1 C14 66.1(4) . . no
C21 Fe1 C14 72.4(6) . . no
C25 Fe1 C14 57.0(5) . . no
C2 Fe1 C11 129.0(6) . . no
C1 Fe1 C11 135.8(6) . . no
C23 Fe1 C11 71.3(6) . . no
C13 Fe1 C11 66.2(5) . . no
C24 Fe1 C11 50.1(6) . . no
C22 Fe1 C11 62.2(6) . . no
C12 Fe1 C11 39.1(4) . . no
C21 Fe1 C11 29.3(6) . . no
C25 Fe1 C11 12.0(6) . . no
C14 Fe1 C11 65.4(5) . . no
C2 Fe1 C15 93.7(5) . . no
C1 Fe1 C15 162.3(4) . . no
C23 Fe1 C15 56.1(4) . . no
C13 Fe1 C15 65.8(4) . . no
C24 Fe1 C15 17.3(4) . . no
C22 Fe1 C15 75.4(5) . . no
C12 Fe1 C15 65.5(5) . . no
C21 Fe1 C15 62.5(7) . . no
C25 Fe1 C15 27.1(6) . . no
C14 Fe1 C15 38.5(3) . . no
C11 Fe1 C15 39.0(4) . . no
O1 C1 Fe1 178.0(6) . . no
O2 C2 Fe1 177.5(6) . . no
C12 C11 C15 107.8(6) . . no
C12 C11 Fe1 69.1(8) . . no
C15 C11 Fe1 71.2(10) . . no
C11 C12 C13 108.3(6) . . no
C11 C12 Fe1 71.8(9) . . no
C13 C12 Fe1 69.6(8) . . no
C12 C13 C14 107.5(5) . . no
C12 C13 Fe1 70.6(9) . . no
C14 C13 Fe1 71.8(8) . . no
C15 C14 C13 107.9(6) . . no
C15 C14 Fe1 71.5(10) . . no
C13 C14 Fe1 68.4(8) . . no
C14 C15 C11 108.3(6) . . no
C14 C15 Fe1 70.0(10) . . no
C11 C15 Fe1 69.8(11) . . no
C25 C21 C22 108.1(6) . . no
C25 C21 Fe1 70.4(9) . . no
C22 C21 Fe1 69.6(8) . . no
C23 C22 C21 107.8(6) . . no
C23 C22 Fe1 69.5(8) . . no
C21 C22 Fe1 70.7(9) . . no
C22 C23 C24 107.8(6) . . no
C22 C23 Fe1 70.5(8) . . no
C24 C23 Fe1 70.1(8) . . no
C25 C24 C23 107.8(6) . . no
C25 C24 Fe1 71.2(11) . . no
C23 C24 Fe1 69.8(8) . . no
C21 C25 C24 108.4(5) . . no
C21 C25 Fe1 70.4(9) . . no
C24 C25 Fe1 69.3(10) . . no
B2 B1 B4 110.4(5) . . no
B2 B1 B3 63.0(3) . . no
B4 B1 B3 61.3(4) . . no
B2 B1 B5 107.5(4) . . no
B4 B1 B5 58.5(4) . . no
B3 B1 B5 108.5(5) . . no
B2 B1 B6 59.5(3) . . no
B4 B1 B6 107.5(5) . . no
B3 B1 B6 110.4(5) . . no
B5 B1 B6 59.6(3) . . no
B6 B2 B1 60.8(3) . . no
B6 B2 B3 108.1(4) . . no
B1 B2 B3 58.8(3) . . no
B6 B2 B11 59.3(3) . . no
B1 B2 B11 111.9(4) . . no
B3 B2 B11 115.8(4) . . no
B6 B2 As7 110.5(4) . . no
B1 B2 As7 113.5(4) . . no
B3 B2 As7 65.6(3) . . no
B11 B2 As7 63.9(2) . . no
B1 B3 B4 59.2(3) . . no
B1 B3 B2 58.2(3) . . no
B4 B3 B2 105.1(4) . . no
B1 B3 As7 110.9(4) . . no
B4 B3 As7 109.2(4) . . no
B2 B3 As7 62.9(3) . . no
B1 B3 As8 115.1(4) . . no
B4 B3 As8 61.9(3) . . no
B2 B3 As8 117.9(4) . . no
As7 B3 As8 66.2(2) . . no
B5 B4 B1 61.0(4) . . no
B5 B4 B9 59.5(4) . . no
B1 B4 B9 109.1(5) . . no
B5 B4 B3 109.0(5) . . no
B1 B4 B3 59.4(3) . . no
B9 B4 B3 110.5(5) . . no
B5 B4 As8 118.9(5) . . no
B1 B4 As8 120.2(4) . . no
B9 B4 As8 65.5(3) . . no
B3 B4 As8 67.5(3) . . no
B4 B5 B9 62.3(4) . . no
B4 B5 B6 109.7(5) . . no
B9 B5 B6 110.4(5) . . no
B4 B5 B10 109.7(5) . . no
B9 B5 B10 61.2(4) . . no
B6 B5 B10 59.2(3) . . no
B4 B5 B1 60.5(4) . . no
B9 B5 B1 110.9(5) . . no
B6 B5 B1 60.3(3) . . no
B10 B5 B1 107.6(4) . . no
B10 B6 B2 108.3(5) . . no
B10 B6 B5 60.6(3) . . no
B2 B6 B5 108.1(4) . . no
B10 B6 B1 108.5(5) . . no
B2 B6 B1 59.7(3) . . no
B5 B6 B1 60.1(3) . . no
B10 B6 B11 62.2(3) . . no
B2 B6 B11 63.8(3) . . no
B5 B6 B11 114.5(4) . . no
B1 B6 B11 114.8(4) . . no
B2 As7 B11 53.1(2) . . no
B2 As7 B3 51.5(2) . . no
B11 As7 B3 95.7(2) . . no
B2 As7 Fe1 118.28(18) . . no
B11 As7 Fe1 127.85(15) . . no
B3 As7 Fe1 116.83(19) . . no
B2 As7 As8 100.87(19) . . no
B11 As7 As8 111.00(15) . . no
B3 As7 As8 57.09(19) . . no
Fe1 As7 As8 120.72(5) . . no
B4 As8 B9 51.4(3) . . no
B4 As8 B3 50.7(3) . . no
B9 As8 B3 88.3(3) . . no
B4 As8 As7 93.9(2) . . no
B9 As8 As7 90.4(3) . . no
B3 As8 As7 56.71(17) . . no
B5 B9 B10 59.9(3) . . no
B5 B9 B4 58.2(4) . . no
B10 B9 B4 105.6(5) . . no
B5 B9 As8 115.6(5) . . no
B10 B9 As8 118.1(5) . . no
B4 B9 As8 63.1(3) . . no
B6 B10 B5 60.2(3) . . no
B6 B10 B9 109.2(5) . . no
B5 B10 B9 58.9(4) . . no
B6 B10 B11 60.3(3) . . no
B5 B10 B11 112.5(4) . . no
B9 B10 B11 118.8(5) . . no
B6 B11 B10 57.4(3) . . no
B6 B11 B2 56.9(3) . . no
B10 B11 B2 99.6(4) . . no
B6 B11 As7 107.9(3) . . no
B10 B11 As7 101.2(4) . . no
B2 B11 As7 63.0(2) . . no
B4A B1A B5A 59.9(5) . . no
B4A B1A B2A 109.3(7) . . no
B5A B1A B2A 106.5(7) . . no
B4A B1A B6A 109.8(7) . . no
B5A B1A B6A 59.9(5) . . no
B2A B1A B6A 59.8(5) . . no
B4A B1A B3A 60.2(5) . . no
B5A B1A B3A 105.8(7) . . no
B2A B1A B3A 59.9(5) . . no
B6A B1A B3A 107.7(7) . . no
B11A B2A B6A 60.4(5) . . no
B11A B2A B3A 119.0(9) . . no
B6A B2A B3A 108.1(8) . . no
B11A B2A B1A 114.5(8) . . no
B6A B2A B1A 60.1(5) . . no
B3A B2A B1A 60.1(5) . . no
B11A B2A As7A 65.5(5) . . no
B6A B2A As7A 110.7(8) . . no
B3A B2A As7A 65.7(4) . . no
B1A B2A As7A 115.0(7) . . no
B2A B3A B4A 108.9(8) . . no
B2A B3A B1A 60.0(5) . . no
B4A B3A B1A 59.6(5) . . no
B2A B3A As8A 122.8(7) . . no
B4A B3A As8A 64.5(4) . . no
B1A B3A As8A 118.7(7) . . no
B2A B3A As7A 65.1(4) . . no
B4A B3A As7A 113.1(8) . . no
B1A B3A As7A 114.5(7) . . no
As8A B3A As7A 67.2(3) . . no
B5A B4A B1A 60.1(5) . . no
B5A B4A B9A 60.0(5) . . no
B1A B4A B9A 111.0(8) . . no
B5A B4A B3A 106.0(8) . . no
B1A B4A B3A 60.2(5) . . no
B9A B4A B3A 109.3(10) . . no
B5A B4A As8A 117.3(8) . . no
B1A B4A As8A 120.4(7) . . no
B9A B4A As8A 65.4(5) . . no
B3A B4A As8A 65.7(4) . . no
B4A B5A B1A 60.0(5) . . no
B4A B5A B9A 60.3(5) . . no
B1A B5A B9A 111.1(8) . . no
B4A B5A B6A 110.1(7) . . no
B1A B5A B6A 60.2(5) . . no
B9A B5A B6A 116.1(10) . . no
B4A B5A B10A 98.2(16) . . no
B1A B5A B10A 98.8(14) . . no
B9A B5A B10A 60.0(5) . . no
B6A B5A B10A 59.9(5) . . no
B10A B6A B5A 60.1(5) . . no
B10A B6A B2A 92.6(16) . . no
B5A B6A B2A 106.6(7) . . no
B10A B6A B1A 98.7(14) . . no
B5A B6A B1A 59.8(5) . . no
B2A B6A B1A 60.1(5) . . no
B10A B6A B11A 60.0(5) . . no
B5A B6A B11A 117.2(9) . . no
B2A B6A B11A 59.7(5) . . no
B1A B6A B11A 113.9(7) . . no
B2A As7A B11A 49.1(3) . . no
B2A As7A B3A 49.2(3) . . no
B11A As7A B3A 91.4(5) . . no
B2A As7A Fe1 119.2(6) . . no
B11A As7A Fe1 123.6(8) . . no
B3A As7A Fe1 120.8(5) . . no
B2A As7A As8A 99.6(4) . . no
B11A As7A As8A 115.4(8) . . no
B3A As7A As8A 56.1(3) . . no
Fe1 As7A As8A 121.00(18) . . no
B4A As8A B9A 49.8(4) . . no
B4A As8A B3A 49.7(3) . . no
B9A As8A B3A 86.4(6) . . no
B4A As8A As7A 94.2(5) . . no
B9A As8A As7A 91.9(11) . . no
B3A As8A As7A 56.7(3) . . no
B5A B9A B10A 60.1(5) . . no
B5A B9A B4A 59.7(5) . . no
B10A B9A B4A 97.8(16) . . no
B5A B9A As8A 116.5(8) . . no
B10A B9A As8A 102(3) . . no
B4A B9A As8A 64.8(5) . . no
B6A B10A B9A 116.1(10) . . no
B6A B10A B5A 60.0(5) . . no
B9A B10A B5A 59.9(5) . . no
B6A B10A B11A 60.3(5) . . no
B9A B10A B11A 143(4) . . no
B5A B10A B11A 117.4(9) . . no
B2A B11A B10A 92.5(15) . . no
B2A B11A B6A 59.9(5) . . no
B10A B11A B6A 59.7(5) . . no
B2A B11A As7A 65.4(5) . . no
B10A B11A As7A 84(2) . . no
B6A B11A As7A 110.3(7) . . no

#=================================================================

#================================================================

data_3 # Compound 3-95-23
_database_code_CSD               200273

#================================================================

# 5. Chemical Data
_chemical_name_systematic        
;
?  #Insert the chemical name here.
;
_chemical_name_common            ?
_chemical_formula_moiety         'C9 H17 As2 B9 Mo O2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C9 H17 As2 B9 Mo O2'
_chemical_formula_weight         500.30
_chemical_compound_source        'synthesized by the authors, see text'
_chemical_absolute_configuration ad

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

#=====================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   11.6069(14)
_cell_length_b                   10.8092(14)
_cell_length_c                   14.188(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1780.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(1)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      9.56
_cell_measurement_theta_max      20.14
_cell_special_details            
;
?  #Insert any comments here.
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          .412
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .3325
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    4.422
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_absorpt_correction_T_min  0.1869
_exptl_absorpt_correction_T_max  0.2287

#=====================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
?  #Insert any special details here.
;

_diffrn_ambient_temperature      294(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_standards_number         3
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        0.5
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 5 -1
3 5 -3
3 5 3
_diffrn_reflns_number            4244
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_full        26.90
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_reflns_number_total             3871
_reflns_number_gt                3191
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_cell_refinement       'SET4 & CELDIM (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_structure_solution    'NRCVAX96 via Patterson heavy-atom method'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'NRCVAX96, ORTEP (Johnson, 1976), PLATON (Spek, 1998)'
_computing_publication_material  
'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'

#====================================================================

_refine_special_details          
; 

For molecule (3) several atoms of the As~2~B~9~ cage were disordered, with 
As/B mixing.  This was allowed for by a suitable choice of restraints in 
the refinement, so that the electron count in the As~2~B~9~ moiety summed 
to 111 electrons.  All 9 terminal H atoms bonded to what were essentially 
"pure" B atoms were visible in difference maps. Two H atoms of the 
As~2~B~9~H~11~ (that involved in a B-B bridge and that at disordered 
As site) were not located.  H atoms which could be positioned were treated 
as riding atoms (C-H 0.93, B-H 1.10\%A).
;
# 8. Refinement Data

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack (1983), 1664 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(16)
_refine_ls_number_reflns         3871
_refine_ls_number_parameters     232
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.881

#====================================================================

# 9. Atomic Coordinates and Displacement Parameters

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_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.58565(4) 0.05032(5) 0.11265(4) 0.03853(16) Uani 1 d . . .
B1 B 0.1114(7) 0.0963(9) 0.1547(7) 0.060(2) Uani 1 d . A -1
B2 B 0.2274(11) 0.0506(12) 0.0841(8) 0.052(3) Uani 0.663(6) d P A -1
B3 B 0.2530(7) 0.1388(8) 0.1917(6) 0.065(3) Uani 1.13(3) d P A -1
B4 B 0.1550(7) 0.0801(9) 0.2729(6) 0.058(2) Uani 1 d . A -1
B5 B 0.0648(6) -0.0359(9) 0.2200(6) 0.059(2) Uani 1 d . A -1
B6 B 0.1036(7) -0.0524(9) 0.1034(6) 0.061(2) Uani 1 d . A -1
As7 As 0.37989(9) -0.01235(17) 0.16673(15) 0.0378(5) Uani 0.663(6) d P A -1
As7A As 0.36487(17) 0.0377(3) 0.1250(3) 0.0352(9) Uani 0.337(6) d P A -2
As8 As 0.3105(4) 0.0259(4) 0.3127(4) 0.0923(17) Uani 0.250(3) d P A -1
B9 B 0.1798(7) -0.0812(9) 0.2975(7) 0.059(2) Uani 1 d D A -1
B10 B 0.1465(8) -0.1664(9) 0.1926(7) 0.059(2) Uani 1 d D A -1
As11 As 0.25937(7) -0.14535(9) 0.07298(8) 0.0633(3) Uani 0.882(3) d P A -1
B12 B 0.304(2) -0.118(2) 0.2160(18) 0.055(6) Uiso 0.337(6) d P A -1
O1 O 0.4968(7) 0.3257(6) 0.1008(6) 0.100(2) Uani 1 d . . .
C11 C 0.5329(7) 0.2279(7) 0.1069(6) 0.067(2) Uani 1 d . . .
O2 O 0.6111(8) 0.0869(9) 0.3315(4) 0.123(3) Uani 1 d . . .
C12 C 0.6018(7) 0.0751(8) 0.2519(5) 0.065(2) Uani 1 d . . .
C1 C 0.5805(8) -0.1312(8) 0.0340(8) 0.082(3) Uani 1 d . . .
C2 C 0.5713(9) -0.0370(10) -0.0340(6) 0.085(3) Uani 1 d . . .
C3 C 0.6404(12) 0.0672(11) -0.0422(7) 0.094(4) Uani 1 d . . .
C4 C 0.7304(10) 0.1042(9) 0.0154(10) 0.099(4) Uani 1 d . . .
C5 C 0.7792(7) 0.0415(13) 0.0917(9) 0.103(4) Uani 1 d . . .
C6 C 0.7473(8) -0.0709(10) 0.1288(8) 0.087(3) Uani 1 d . . .
C7 C 0.6624(9) -0.1451(8) 0.1040(8) 0.085(3) Uani 1 d . . .
H1 H 0.0515 0.1689 0.1312 0.072 Uiso 1 calc R A -1
H2 H 0.2447 0.0982 0.0171 0.062 Uiso 0.663(6) calc PR A -1
H3 H 0.2817 0.2356 0.1872 0.078 Uiso 1 calc R A -1
H4 H 0.1201 0.1458 0.3248 0.069 Uiso 1 calc R A -1
H5 H -0.0258 -0.0484 0.2405 0.071 Uiso 1 calc R A -1
H6 H 0.0381 -0.0720 0.0494 0.073 Uiso 1 calc R A -1
H9 H 0.149(7) -0.105(7) 0.368(3) 0.080 Uiso 1 d D B -1
H10 H 0.115(7) -0.262(3) 0.200(6) 0.080 Uiso 1 d D C -1
H12 H 0.3730 -0.1856 0.2281 0.066 Uiso 0.337(6) calc PR A -1
H1A H 0.5241 -0.1921 0.0315 0.098 Uiso 1 calc R . .
H2A H 0.5127 -0.0455 -0.0782 0.102 Uiso 1 calc R . .
H3A H 0.6243 0.1189 -0.0930 0.113 Uiso 1 calc R . .
H4A H 0.7625 0.1809 0.0016 0.118 Uiso 1 calc R . .
H5A H 0.8408 0.0806 0.1211 0.123 Uiso 1 calc R . .
H6A H 0.7923 -0.0987 0.1787 0.104 Uiso 1 calc R . .
H7 H 0.6567 -0.2178 0.1389 0.101 Uiso 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0269(2) 0.0432(3) 0.0455(3) -0.0002(2) -0.0033(2) -0.0011(2)
B1 0.042(5) 0.065(5) 0.073(5) 0.002(4) 0.011(4) 0.017(4)
B2 0.045(6) 0.056(7) 0.054(6) 0.001(6) -0.006(5) 0.000(6)
B3 0.053(5) 0.066(5) 0.077(6) -0.019(4) 0.014(4) -0.005(4)
B4 0.046(4) 0.069(6) 0.058(5) -0.007(4) 0.014(4) 0.011(4)
B5 0.030(4) 0.074(6) 0.073(5) 0.001(5) 0.002(3) -0.004(4)
B6 0.036(4) 0.075(5) 0.071(5) -0.003(5) -0.003(4) -0.013(4)
As7 0.0278(5) 0.0395(8) 0.0461(9) -0.0059(7) 0.0021(4) -0.0004(4)
As7A 0.0284(9) 0.0349(14) 0.0423(16) 0.0000(14) -0.0024(8) -0.0034(8)
As8 0.064(2) 0.072(3) 0.142(4) -0.005(2) 0.034(2) -0.0028(18)
B9 0.044(4) 0.064(6) 0.069(5) 0.000(4) -0.015(4) 0.000(4)
B10 0.051(5) 0.057(5) 0.070(6) -0.003(4) -0.009(4) -0.010(4)
As11 0.0400(5) 0.0655(6) 0.0843(7) -0.0340(5) 0.0000(4) -0.0084(4)
O1 0.093(5) 0.055(3) 0.152(6) 0.003(4) 0.004(5) 0.016(3)
C11 0.048(4) 0.053(4) 0.099(6) -0.002(4) 0.001(4) 0.003(3)
O2 0.144(7) 0.173(7) 0.051(3) -0.006(4) -0.018(4) -0.073(6)
C12 0.052(5) 0.082(6) 0.062(4) -0.011(4) -0.004(3) -0.025(4)
C1 0.050(5) 0.065(5) 0.129(8) -0.040(6) 0.035(6) -0.008(5)
C2 0.075(6) 0.119(9) 0.062(5) -0.043(6) -0.016(4) 0.038(6)
C3 0.126(10) 0.089(7) 0.067(6) 0.024(5) 0.029(6) 0.033(7)
C4 0.078(7) 0.063(6) 0.155(11) 0.004(7) 0.062(7) -0.011(5)
C5 0.025(4) 0.133(11) 0.150(11) -0.024(9) 0.001(5) 0.009(5)
C6 0.051(5) 0.094(7) 0.114(8) 0.015(6) -0.012(5) 0.034(5)
C7 0.074(6) 0.059(5) 0.120(8) 0.018(6) 0.024(6) 0.028(5)

#====================================================================

# 10. Molecular Geometry

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 C11 2.016(8) . no
Mo1 C12 2.003(8) . no
Mo1 C1 2.258(8) . no
Mo1 C2 2.291(7) . no
Mo1 C3 2.295(9) . no
Mo1 C4 2.250(9) . no
Mo1 C5 2.268(8) . no
Mo1 C6 2.300(8) . no
Mo1 C7 2.296(8) . no
Mo1 As7 2.5983(12) . no
Mo1 As7A 2.5721(19) . no
B1 B2 1.750(15) . no
B1 B3 1.785(12) . no
B1 B4 1.760(13) . no
B1 B5 1.787(13) . no
B1 B6 1.768(14) . no
B2 B3 1.824(15) . no
B2 B6 1.838(16) . no
B2 As7 2.229(12) . no
B2 As11 2.156(13) . no
B3 B4 1.738(12) . no
B3 As7 2.228(9) . no
B3 As8 2.210(11) . no
B4 B5 1.797(13) . no
B4 As8 1.980(10) . no
B4 B9 1.801(13) . no
B5 B6 1.724(12) . no
B5 B9 1.796(12) . no
B5 B10 1.743(13) . no
B6 B10 1.836(13) . no
B6 As11 2.113(8) . no
As7 As8 2.260(5) . no
As7 As11 2.4069(13) . no
As7 B12 1.60(3) . no
As8 B9 1.921(10) . no
As8 B12 2.07(3) . no
B9 B10 1.791(13) . no
B9 B12 1.89(3) . no
B10 As11 2.156(10) . no
B10 B12 1.93(3) . no
As11 B12 2.12(3) . no
O1 C11 1.141(9) . no
O2 C12 1.141(9) . no
C1 C2 1.406(13) . no
C1 C7 1.383(14) . no
C2 C3 1.388(16) . no
C3 C4 1.386(16) . no
C4 C5 1.397(17) . no
C5 C6 1.374(15) . no
C6 C7 1.318(14) . no

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
C12 Mo1 C11 86.6(4) . . no
C12 Mo1 C4 120.0(5) . . no
C11 Mo1 C4 87.4(4) . . no
C12 Mo1 C1 127.3(4) . . no
C11 Mo1 C1 143.0(4) . . no
C4 Mo1 C1 86.6(4) . . no
C12 Mo1 C5 92.4(4) . . no
C11 Mo1 C5 109.6(4) . . no
C4 Mo1 C5 36.0(4) . . no
C1 Mo1 C5 85.7(4) . . no
C12 Mo1 C2 163.3(4) . . no
C11 Mo1 C2 109.5(4) . . no
C4 Mo1 C2 66.7(4) . . no
C1 Mo1 C2 36.0(3) . . no
C5 Mo1 C2 86.3(4) . . no
C12 Mo1 C3 155.3(5) . . no
C11 Mo1 C3 88.2(4) . . no
C4 Mo1 C3 35.5(4) . . no
C1 Mo1 C3 66.6(4) . . no
C5 Mo1 C3 66.6(4) . . no
C2 Mo1 C3 35.2(4) . . no
C12 Mo1 C7 98.0(4) . . no
C11 Mo1 C7 172.5(4) . . no
C4 Mo1 C7 85.2(4) . . no
C1 Mo1 C7 35.4(4) . . no
C5 Mo1 C7 64.5(4) . . no
C2 Mo1 C7 66.5(4) . . no
C3 Mo1 C7 85.1(4) . . no
C12 Mo1 C6 84.4(4) . . no
C11 Mo1 C6 142.6(4) . . no
C4 Mo1 C6 66.4(4) . . no
C1 Mo1 C6 64.9(4) . . no
C5 Mo1 C6 35.0(4) . . no
C2 Mo1 C6 85.1(4) . . no
C3 Mo1 C6 85.1(4) . . no
C7 Mo1 C6 33.3(4) . . no
C12 Mo1 As7A 91.9(2) . . no
C11 Mo1 As7A 75.6(2) . . no
C4 Mo1 As7A 143.0(4) . . no
C1 Mo1 As7A 87.8(2) . . no
C5 Mo1 As7A 173.4(3) . . no
C2 Mo1 As7A 88.1(3) . . no
C3 Mo1 As7A 110.2(4) . . no
C7 Mo1 As7A 110.0(3) . . no
C6 Mo1 As7A 140.9(3) . . no
C12 Mo1 As7 80.2(2) . . no
C11 Mo1 As7 88.9(2) . . no
C4 Mo1 As7 159.2(4) . . no
C1 Mo1 As7 84.0(2) . . no
C5 Mo1 As7 159.7(4) . . no
C2 Mo1 As7 95.4(3) . . no
C3 Mo1 As7 123.9(4) . . no
C7 Mo1 As7 97.6(3) . . no
C6 Mo1 As7 124.9(3) . . no
As7A Mo1 As7 18.27(6) . . no
B2 B1 B4 107.2(7) . . no
B2 B1 B6 63.0(6) . . no
B4 B1 B6 108.4(6) . . no
B2 B1 B3 62.1(6) . . no
B4 B1 B3 58.7(5) . . no
B6 B1 B3 113.7(6) . . no
B2 B1 B5 107.6(7) . . no
B4 B1 B5 60.9(5) . . no
B6 B1 B5 58.0(5) . . no
B3 B1 B5 109.4(6) . . no
B1 B2 B3 59.9(6) . . no
B1 B2 B6 59.0(6) . . no
B3 B2 B6 108.6(8) . . no
B1 B2 As11 116.9(7) . . no
B3 B2 As11 123.2(7) . . no
B6 B2 As11 63.3(5) . . no
B1 B2 As7 113.4(7) . . no
B3 B2 As7 65.8(5) . . no
B6 B2 As7 111.0(7) . . no
As11 B2 As7 66.6(4) . . no
B4 B3 B1 59.9(5) . . no
B4 B3 B2 104.9(7) . . no
B1 B3 B2 58.0(5) . . no
B4 B3 As8 58.8(4) . . no
B1 B3 As8 111.4(5) . . no
B2 B3 As8 114.2(6) . . no
B4 B3 As7 105.7(5) . . no
B1 B3 As7 111.9(5) . . no
B2 B3 As7 65.9(5) . . no
As8 B3 As7 61.2(3) . . no
B3 B4 B1 61.4(5) . . no
B3 B4 B5 111.1(6) . . no
B1 B4 B5 60.3(5) . . no
B3 B4 B9 112.2(6) . . no
B1 B4 B9 109.1(6) . . no
B5 B4 B9 59.9(5) . . no
B3 B4 As8 72.6(4) . . no
B1 B4 As8 124.3(5) . . no
B5 B4 As8 116.3(6) . . no
B9 B4 As8 60.9(4) . . no
B6 B5 B10 63.9(5) . . no
B6 B5 B1 60.4(5) . . no
B10 B5 B1 111.6(6) . . no
B6 B5 B9 111.4(6) . . no
B10 B5 B9 60.8(5) . . no
B1 B5 B9 108.1(6) . . no
B6 B5 B4 108.7(6) . . no
B10 B5 B4 109.9(6) . . no
B1 B5 B4 58.8(5) . . no
B9 B5 B4 60.2(5) . . no
B5 B6 B1 61.5(5) . . no
B5 B6 B10 58.5(5) . . no
B1 B6 B10 108.2(6) . . no
B5 B6 B2 106.5(7) . . no
B1 B6 B2 58.0(5) . . no
B10 B6 B2 107.3(6) . . no
B5 B6 As11 117.9(5) . . no
B1 B6 As11 118.2(5) . . no
B10 B6 As11 65.8(4) . . no
B2 B6 As11 65.7(5) . . no
B12 As7 B2 90.6(11) . . no
B12 As7 B3 95.1(10) . . no
B2 As7 B3 48.3(4) . . no
B12 As7 As8 62.2(9) . . no
B2 As7 As8 98.2(4) . . no
B3 As7 As8 59.0(3) . . no
B12 As7 As11 59.8(9) . . no
B2 As7 As11 55.3(3) . . no
B3 As7 As11 98.1(2) . . no
As8 As7 As11 114.12(12) . . no
B12 As7 Mo1 145.1(10) . . no
B2 As7 Mo1 119.7(3) . . no
B3 As7 Mo1 117.6(2) . . no
As8 As7 Mo1 123.38(13) . . no
As11 As7 Mo1 121.79(6) . . no
B9 As8 B4 55.0(4) . . no
B9 As8 B12 56.3(8) . . no
B4 As8 B12 90.0(9) . . no
B9 As8 B3 90.4(4) . . no
B4 As8 B3 48.6(3) . . no
B12 As8 B3 83.6(8) . . no
B9 As8 As7 93.9(4) . . no
B4 As8 As7 96.7(3) . . no
B12 As8 As7 43.1(7) . . no
B3 As8 As7 59.8(3) . . no
B10 B9 B5 58.1(5) . . no
B10 B9 B4 107.6(7) . . no
B5 B9 B4 59.9(5) . . no
B10 B9 B12 63.2(9) . . no
B5 B9 B12 104.4(10) . . no
B4 B9 B12 101.8(10) . . no
B10 B9 As8 125.0(6) . . no
B5 B9 As8 119.4(6) . . no
B4 B9 As8 64.2(4) . . no
B12 B9 As8 65.9(9) . . no
B5 B10 B9 61.1(5) . . no
B5 B10 B6 57.5(5) . . no
B9 B10 B6 106.6(6) . . no
B5 B10 B12 104.8(10) . . no
B9 B10 B12 60.9(9) . . no
B6 B10 B12 101.1(9) . . no
B5 B10 As11 114.9(6) . . no
B9 B10 As11 118.0(5) . . no
B6 B10 As11 63.3(4) . . no
B12 B10 As11 62.0(8) . . no
B6 As11 B12 86.9(8) . . no
B6 As11 B2 51.0(4) . . no
B12 As11 B2 80.4(8) . . no
B6 As11 B10 50.9(4) . . no
B12 As11 B10 53.7(8) . . no
B2 As11 B10 86.6(4) . . no
B6 As11 As7 95.8(2) . . no
B12 As11 As7 40.8(7) . . no
B2 As11 As7 58.2(3) . . no
B10 As11 As7 88.9(2) . . no
As7 B12 B9 122.6(16) . . no
As7 B12 B10 129.8(16) . . no
B9 B12 B10 55.9(9) . . no
As7 B12 As8 74.7(11) . . no
B9 B12 As8 57.8(8) . . no
B10 B12 As8 110.6(13) . . no
As7 B12 As11 79.4(10) . . no
B9 B12 As11 115.4(14) . . no
B10 B12 As11 64.2(9) . . no
As8 B12 As11 138.6(14) . . no
O1 C11 Mo1 175.6(8) . . no
O2 C12 Mo1 178.7(9) . . no
C7 C1 C2 128.6(9) . . no
C7 C1 Mo1 73.8(5) . . no
C2 C1 Mo1 73.3(4) . . no
C3 C2 C1 127.0(9) . . no
C3 C2 Mo1 72.5(5) . . no
C1 C2 Mo1 70.7(4) . . no
C4 C3 C2 128.3(10) . . no
C4 C3 Mo1 70.5(6) . . no
C2 C3 Mo1 72.2(5) . . no
C3 C4 C5 128.5(10) . . no
C3 C4 Mo1 74.0(5) . . no
C5 C4 Mo1 72.7(6) . . no
C6 C5 C4 128.0(10) . . no
C6 C5 Mo1 73.8(5) . . no
C4 C5 Mo1 71.3(5) . . no
C7 C6 C5 129.6(10) . . no
C7 C6 Mo1 73.2(5) . . no
C5 C6 Mo1 71.2(5) . . no
C6 C7 C1 129.7(9) . . no
C6 C7 Mo1 73.5(5) . . no
C1 C7 Mo1 70.8(5) . . no

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
B4 B1 B2 B3 -38.9(7) . . . . no
B6 B1 B2 B3 -141.2(7) . . . . no
B5 B1 B2 B3 -103.0(7) . . . . no
B4 B1 B2 B6 102.4(7) . . . . no
B3 B1 B2 B6 141.2(7) . . . . no
B5 B1 B2 B6 38.2(6) . . . . no
B4 B1 B2 As11 75.7(9) . . . . no
B6 B1 B2 As11 -26.7(6) . . . . no
B3 B1 B2 As11 114.5(8) . . . . no
B5 B1 B2 As11 11.5(10) . . . . no
B4 B1 B2 As7 1.1(10) . . . . no
B6 B1 B2 As7 -101.2(8) . . . . no
B3 B1 B2 As7 40.0(6) . . . . no
B5 B1 B2 As7 -63.0(9) . . . . no
B2 B1 B3 B4 -135.4(8) . . . . no
B6 B1 B3 B4 -97.9(7) . . . . no
B5 B1 B3 B4 -35.2(6) . . . . no
B4 B1 B3 B2 135.4(8) . . . . no
B6 B1 B3 B2 37.5(7) . . . . no
B5 B1 B3 B2 100.2(8) . . . . no
B2 B1 B3 As8 -106.0(7) . . . . no
B4 B1 B3 As8 29.5(5) . . . . no
B6 B1 B3 As8 -68.4(7) . . . . no
B5 B1 B3 As8 -5.7(7) . . . . no
B2 B1 B3 As7 -39.5(6) . . . . no
B4 B1 B3 As7 95.9(6) . . . . no
B6 B1 B3 As7 -2.0(8) . . . . no
B5 B1 B3 As7 60.7(7) . . . . no
B1 B2 B3 B4 38.9(6) . . . . no
B6 B2 B3 B4 4.5(10) . . . . no
As11 B2 B3 B4 -65.3(9) . . . . no
As7 B2 B3 B4 -100.8(6) . . . . no
B6 B2 B3 B1 -34.5(7) . . . . no
As11 B2 B3 B1 -104.2(9) . . . . no
As7 B2 B3 B1 -139.7(6) . . . . no
B1 B2 B3 As8 101.0(6) . . . . no
B6 B2 B3 As8 66.5(8) . . . . no
As11 B2 B3 As8 -3.2(10) . . . . no
As7 B2 B3 As8 -38.7(5) . . . . no
B1 B2 B3 As7 139.7(6) . . . . no
B6 B2 B3 As7 105.2(7) . . . . no
As11 B2 B3 As7 35.5(6) . . . . no
B2 B3 B4 B1 -38.0(7) . . . . no
As8 B3 B4 B1 -147.6(5) . . . . no
As7 B3 B4 B1 -106.6(5) . . . . no
B1 B3 B4 B5 35.4(6) . . . . no
B2 B3 B4 B5 -2.6(9) . . . . no
As8 B3 B4 B5 -112.2(6) . . . . no
As7 B3 B4 B5 -71.2(7) . . . . no
B1 B3 B4 B9 100.4(7) . . . . no
B2 B3 B4 B9 62.4(8) . . . . no
As8 B3 B4 B9 -47.2(5) . . . . no
As7 B3 B4 B9 -6.2(7) . . . . no
B1 B3 B4 As8 147.6(5) . . . . no
B2 B3 B4 As8 109.6(7) . . . . no
As7 B3 B4 As8 41.0(4) . . . . no
B2 B1 B4 B3 40.5(7) . . . . no
B6 B1 B4 B3 107.0(6) . . . . no
B5 B1 B4 B3 141.5(6) . . . . no
B2 B1 B4 B5 -101.0(8) . . . . no
B6 B1 B4 B5 -34.5(5) . . . . no
B3 B1 B4 B5 -141.5(6) . . . . no
B2 B1 B4 B9 -65.0(9) . . . . no
B6 B1 B4 B9 1.6(8) . . . . no
B3 B1 B4 B9 -105.5(7) . . . . no
B5 B1 B4 B9 36.0(6) . . . . no
B2 B1 B4 As8 2.2(10) . . . . no
B6 B1 B4 As8 68.8(8) . . . . no
B3 B1 B4 As8 -38.3(6) . . . . no
B5 B1 B4 As8 103.2(7) . . . . no
B2 B1 B5 B6 -40.5(7) . . . . no
B4 B1 B5 B6 -140.8(6) . . . . no
B3 B1 B5 B6 -106.4(6) . . . . no
B2 B1 B5 B10 -0.7(9) . . . . no
B4 B1 B5 B10 -100.9(6) . . . . no
B6 B1 B5 B10 39.9(6) . . . . no
B3 B1 B5 B10 -66.6(8) . . . . no
B2 B1 B5 B9 64.3(8) . . . . no
B4 B1 B5 B9 -35.9(6) . . . . no
B6 B1 B5 B9 104.8(7) . . . . no
B3 B1 B5 B9 -1.6(8) . . . . no
B2 B1 B5 B4 100.2(7) . . . . no
B6 B1 B5 B4 140.8(6) . . . . no
B3 B1 B5 B4 34.3(5) . . . . no
B3 B4 B5 B6 -0.3(9) . . . . no
B1 B4 B5 B6 35.5(6) . . . . no
B9 B4 B5 B6 -104.5(7) . . . . no
As8 B4 B5 B6 -80.7(7) . . . . no
B3 B4 B5 B10 67.9(8) . . . . no
B1 B4 B5 B10 103.7(7) . . . . no
B9 B4 B5 B10 -36.3(6) . . . . no
As8 B4 B5 B10 -12.5(8) . . . . no
B3 B4 B5 B1 -35.8(6) . . . . no
B9 B4 B5 B1 -140.0(6) . . . . no
As8 B4 B5 B1 -116.2(6) . . . . no
B3 B4 B5 B9 104.2(7) . . . . no
B1 B4 B5 B9 140.0(6) . . . . no
As8 B4 B5 B9 23.8(6) . . . . no
B10 B5 B6 B1 -138.4(6) . . . . no
B9 B5 B6 B1 -99.3(7) . . . . no
B4 B5 B6 B1 -34.8(6) . . . . no
B1 B5 B6 B10 138.4(6) . . . . no
B9 B5 B6 B10 39.1(6) . . . . no
B4 B5 B6 B10 103.6(6) . . . . no
B10 B5 B6 B2 -100.5(7) . . . . no
B1 B5 B6 B2 38.0(6) . . . . no
B9 B5 B6 B2 -61.3(9) . . . . no
B4 B5 B6 B2 3.1(9) . . . . no
B10 B5 B6 As11 -29.6(6) . . . . no
B1 B5 B6 As11 108.8(6) . . . . no
B9 B5 B6 As11 9.5(9) . . . . no
B4 B5 B6 As11 73.9(7) . . . . no
B2 B1 B6 B5 136.0(7) . . . . no
B4 B1 B6 B5 35.6(5) . . . . no
B3 B1 B6 B5 98.8(7) . . . . no
B2 B1 B6 B10 99.4(7) . . . . no
B4 B1 B6 B10 -0.9(7) . . . . no
B3 B1 B6 B10 62.2(8) . . . . no
B5 B1 B6 B10 -36.6(5) . . . . no
B4 B1 B6 B2 -100.3(7) . . . . no
B3 B1 B6 B2 -37.2(7) . . . . no
B5 B1 B6 B2 -136.0(7) . . . . no
B2 B1 B6 As11 27.7(6) . . . . no
B4 B1 B6 As11 -72.6(7) . . . . no
B3 B1 B6 As11 -9.5(9) . . . . no
B5 B1 B6 As11 -108.3(6) . . . . no
B1 B2 B6 B5 -39.6(7) . . . . no
B3 B2 B6 B5 -4.7(10) . . . . no
As11 B2 B6 B5 113.7(6) . . . . no
As7 B2 B6 B5 65.8(8) . . . . no
B3 B2 B6 B1 34.9(7) . . . . no
As11 B2 B6 B1 153.3(6) . . . . no
As7 B2 B6 B1 105.4(7) . . . . no
B1 B2 B6 B10 -101.0(7) . . . . no
B3 B2 B6 B10 -66.2(9) . . . . no
As11 B2 B6 B10 52.3(5) . . . . no
As7 B2 B6 B10 4.3(9) . . . . no
B1 B2 B6 As11 -153.3(6) . . . . no
B3 B2 B6 As11 -118.5(8) . . . . no
As7 B2 B6 As11 -48.0(5) . . . . no
B1 B2 As7 B12 58.7(12) . . . . no
B3 B2 As7 B12 96.3(10) . . . . no
B6 B2 As7 B12 -5.4(11) . . . . no
As11 B2 As7 B12 -51.7(10) . . . . no
B1 B2 As7 B3 -37.6(6) . . . . no
B6 B2 As7 B3 -101.7(8) . . . . no
As11 B2 As7 B3 -148.0(6) . . . . no
B1 B2 As7 As8 -3.3(8) . . . . no
B3 B2 As7 As8 34.3(5) . . . . no
B6 B2 As7 As8 -67.4(7) . . . . no
As11 B2 As7 As8 -113.7(2) . . . . no
B1 B2 As7 As11 110.5(8) . . . . no
B3 B2 As7 As11 148.0(6) . . . . no
B6 B2 As7 As11 46.3(5) . . . . no
B1 B2 As7 Mo1 -139.5(6) . . . . no
B3 B2 As7 Mo1 -101.9(5) . . . . no
B6 B2 As7 Mo1 156.3(5) . . . . no
As11 B2 As7 Mo1 110.0(3) . . . . no
B4 B3 As7 B12 13.4(11) . . . . no
B1 B3 As7 B12 -50.0(11) . . . . no
B2 B3 As7 B12 -86.2(11) . . . . no
As8 B3 As7 B12 53.2(10) . . . . no
B4 B3 As7 B2 99.6(7) . . . . no
B1 B3 As7 B2 36.2(6) . . . . no
As8 B3 As7 B2 139.4(6) . . . . no
B4 B3 As7 As8 -39.8(4) . . . . no
B1 B3 As7 As8 -103.2(6) . . . . no
B2 B3 As7 As8 -139.4(6) . . . . no
B4 B3 As7 As11 73.5(5) . . . . no
B1 B3 As7 As11 10.2(6) . . . . no
B2 B3 As7 As11 -26.1(5) . . . . no
As8 B3 As7 As11 113.31(19) . . . . no
B4 B3 As7 Mo1 -154.0(4) . . . . no
B1 B3 As7 Mo1 142.6(5) . . . . no
B2 B3 As7 Mo1 106.4(5) . . . . no
As8 B3 As7 Mo1 -114.2(2) . . . . no
C12 Mo1 As7 B12 -75.1(16) . . . . no
C11 Mo1 As7 B12 -161.9(16) . . . . no
C4 Mo1 As7 B12 118.2(18) . . . . no
C1 Mo1 As7 B12 54.4(16) . . . . no
C5 Mo1 As7 B12 -5.3(18) . . . . no
C2 Mo1 As7 B12 88.6(16) . . . . no
C3 Mo1 As7 B12 110.9(16) . . . . no
C7 Mo1 As7 B12 21.7(17) . . . . no
C6 Mo1 As7 B12 0.8(17) . . . . no
As7A Mo1 As7 B12 155.7(16) . . . . no
C12 Mo1 As7 B2 138.0(5) . . . . no
C11 Mo1 As7 B2 51.3(5) . . . . no
C4 Mo1 As7 B2 -28.7(9) . . . . no
C1 Mo1 As7 B2 -92.4(5) . . . . no
C5 Mo1 As7 B2 -152.1(9) . . . . no
C2 Mo1 As7 B2 -58.2(5) . . . . no
C3 Mo1 As7 B2 -35.9(5) . . . . no
C7 Mo1 As7 B2 -125.1(5) . . . . no
C6 Mo1 As7 B2 -146.0(5) . . . . no
As7A Mo1 As7 B2 8.9(4) . . . . no
C12 Mo1 As7 B3 82.5(4) . . . . no
C11 Mo1 As7 B3 -4.3(4) . . . . no
C4 Mo1 As7 B3 -84.2(8) . . . . no
C1 Mo1 As7 B3 -147.9(4) . . . . no
C5 Mo1 As7 B3 152.3(9) . . . . no
C2 Mo1 As7 B3 -113.7(4) . . . . no
C3 Mo1 As7 B3 -91.4(4) . . . . no
C7 Mo1 As7 B3 179.4(4) . . . . no
C6 Mo1 As7 B3 158.5(4) . . . . no
As7A Mo1 As7 B3 -46.7(3) . . . . no
C12 Mo1 As7 As8 13.1(3) . . . . no
C11 Mo1 As7 As8 -73.7(3) . . . . no
C4 Mo1 As7 As8 -153.6(8) . . . . no
C1 Mo1 As7 As8 142.7(4) . . . . no
C5 Mo1 As7 As8 82.9(9) . . . . no
C2 Mo1 As7 As8 176.9(3) . . . . no
C3 Mo1 As7 As8 -160.8(4) . . . . no
C7 Mo1 As7 As8 110.0(3) . . . . no
C6 Mo1 As7 As8 89.1(4) . . . . no
As7A Mo1 As7 As8 -116.1(2) . . . . no
C12 Mo1 As7 As11 -156.7(3) . . . . no
C11 Mo1 As7 As11 116.5(3) . . . . no
C4 Mo1 As7 As11 36.6(8) . . . . no
C1 Mo1 As7 As11 -27.1(3) . . . . no
C5 Mo1 As7 As11 -86.9(9) . . . . no
C2 Mo1 As7 As11 7.1(3) . . . . no
C3 Mo1 As7 As11 29.4(4) . . . . no
C7 Mo1 As7 As11 -59.8(3) . . . . no
C6 Mo1 As7 As11 -80.7(4) . . . . no
As7A Mo1 As7 As11 74.12(18) . . . . no
B3 B4 As8 B9 -128.9(6) . . . . no
B1 B4 As8 B9 -94.2(8) . . . . no
B5 B4 As8 B9 -23.5(6) . . . . no
B3 B4 As8 B12 -81.5(8) . . . . no
B1 B4 As8 B12 -46.8(10) . . . . no
B5 B4 As8 B12 23.9(9) . . . . no
B9 B4 As8 B12 47.4(8) . . . . no
B1 B4 As8 B3 34.7(6) . . . . no
B5 B4 As8 B3 105.4(7) . . . . no
B9 B4 As8 B3 128.9(6) . . . . no
B3 B4 As8 As7 -38.8(4) . . . . no
B1 B4 As8 As7 -4.1(7) . . . . no
B5 B4 As8 As7 66.5(6) . . . . no
B9 B4 As8 As7 90.0(4) . . . . no
B4 B3 As8 B9 39.6(5) . . . . no
B1 B3 As8 B9 9.7(6) . . . . no
B2 B3 As8 B9 -53.7(7) . . . . no
As7 B3 As8 B9 -94.3(4) . . . . no
B1 B3 As8 B4 -29.9(5) . . . . no
B2 B3 As8 B4 -93.3(7) . . . . no
As7 B3 As8 B4 -133.9(5) . . . . no
B4 B3 As8 B12 95.6(9) . . . . no
B1 B3 As8 B12 65.8(9) . . . . no
B2 B3 As8 B12 2.4(10) . . . . no
As7 B3 As8 B12 -38.3(8) . . . . no
B4 B3 As8 As7 133.9(5) . . . . no
B1 B3 As8 As7 104.0(5) . . . . no
B2 B3 As8 As7 40.6(6) . . . . no
B12 As7 As8 B9 -27.5(12) . . . . no
B2 As7 As8 B9 58.8(5) . . . . no
B3 As7 As8 B9 88.2(4) . . . . no
As11 As7 As8 B9 3.2(4) . . . . no
Mo1 As7 As8 B9 -167.3(3) . . . . no
B12 As7 As8 B4 -82.7(12) . . . . no
B2 As7 As8 B4 3.6(5) . . . . no
B3 As7 As8 B4 33.0(4) . . . . no
As11 As7 As8 B4 -51.9(3) . . . . no
Mo1 As7 As8 B4 137.6(3) . . . . no
B2 As7 As8 B12 86.3(12) . . . . no
B3 As7 As8 B12 115.7(11) . . . . no
As11 As7 As8 B12 30.8(11) . . . . no
Mo1 As7 As8 B12 -139.8(11) . . . . no
B12 As7 As8 B3 -115.7(11) . . . . no
B2 As7 As8 B3 -29.4(4) . . . . no
As11 As7 As8 B3 -84.9(3) . . . . no
Mo1 As7 As8 B3 104.6(3) . . . . no
B6 B5 B9 B10 -40.5(6) . . . . no
B1 B5 B9 B10 -105.1(7) . . . . no
B4 B5 B9 B10 -140.4(7) . . . . no
B6 B5 B9 B4 99.9(7) . . . . no
B10 B5 B9 B4 140.4(7) . . . . no
B1 B5 B9 B4 35.3(6) . . . . no
B6 B5 B9 B12 4.4(11) . . . . no
B10 B5 B9 B12 44.9(10) . . . . no
B1 B5 B9 B12 -60.1(11) . . . . no
B4 B5 B9 B12 -95.5(10) . . . . no
B6 B5 B9 As8 74.6(8) . . . . no
B10 B5 B9 As8 115.1(7) . . . . no
B1 B5 B9 As8 10.1(9) . . . . no
B4 B5 B9 As8 -25.3(6) . . . . no
B3 B4 B9 B10 -67.6(8) . . . . no
B1 B4 B9 B10 -1.6(8) . . . . no
B5 B4 B9 B10 34.6(6) . . . . no
As8 B4 B9 B10 -121.0(7) . . . . no
B3 B4 B9 B5 -102.2(7) . . . . no
B1 B4 B9 B5 -36.2(6) . . . . no
As8 B4 B9 B5 -155.6(6) . . . . no
B3 B4 B9 B12 -2.3(11) . . . . no
B1 B4 B9 B12 63.8(10) . . . . no
B5 B4 B9 B12 100.0(10) . . . . no
As8 B4 B9 B12 -55.6(9) . . . . no
B3 B4 B9 As8 53.3(6) . . . . no
B1 B4 B9 As8 119.4(6) . . . . no
B5 B4 B9 As8 155.6(6) . . . . no
B4 As8 B9 B10 94.1(8) . . . . no
B12 As8 B9 B10 -23.7(10) . . . . no
B3 As8 B9 B10 58.3(7) . . . . no
As7 As8 B9 B10 -1.4(7) . . . . no
B4 As8 B9 B5 24.3(6) . . . . no
B12 As8 B9 B5 -93.5(11) . . . . no
B3 As8 B9 B5 -11.5(7) . . . . no
As7 As8 B9 B5 -71.2(6) . . . . no
B12 As8 B9 B4 -117.8(10) . . . . no
B3 As8 B9 B4 -35.7(4) . . . . no
As7 As8 B9 B4 -95.5(4) . . . . no
B4 As8 B9 B12 117.8(10) . . . . no
B3 As8 B9 B12 82.0(9) . . . . no
As7 As8 B9 B12 22.3(9) . . . . no
B6 B5 B10 B9 137.7(6) . . . . no
B1 B5 B10 B9 99.3(7) . . . . no
B4 B5 B10 B9 36.0(6) . . . . no
B1 B5 B10 B6 -38.4(6) . . . . no
B9 B5 B10 B6 -137.7(6) . . . . no
B4 B5 B10 B6 -101.7(7) . . . . no
B6 B5 B10 B12 93.8(9) . . . . no
B1 B5 B10 B12 55.5(11) . . . . no
B9 B5 B10 B12 -43.8(9) . . . . no
B4 B5 B10 B12 -7.8(11) . . . . no
B6 B5 B10 As11 28.2(5) . . . . no
B1 B5 B10 As11 -10.2(8) . . . . no
B9 B5 B10 As11 -109.5(6) . . . . no
B4 B5 B10 As11 -73.5(7) . . . . no
B4 B9 B10 B5 -35.4(6) . . . . no
B12 B9 B10 B5 -130.0(11) . . . . no
As8 B9 B10 B5 -105.7(7) . . . . no
B5 B9 B10 B6 36.4(6) . . . . no
B4 B9 B10 B6 1.0(8) . . . . no
B12 B9 B10 B6 -93.6(10) . . . . no
As8 B9 B10 B6 -69.4(8) . . . . no
B5 B9 B10 B12 130.0(11) . . . . no
B4 B9 B10 B12 94.6(11) . . . . no
As8 B9 B10 B12 24.3(11) . . . . no
B5 B9 B10 As11 104.5(7) . . . . no
B4 B9 B10 As11 69.1(8) . . . . no
B12 B9 B10 As11 -25.5(10) . . . . no
As8 B9 B10 As11 -1.2(10) . . . . no
B1 B6 B10 B5 37.9(5) . . . . no
B2 B6 B10 B5 99.1(7) . . . . no
As11 B6 B10 B5 151.4(5) . . . . no
B5 B6 B10 B9 -37.9(6) . . . . no
B1 B6 B10 B9 0.0(8) . . . . no
B2 B6 B10 B9 61.2(8) . . . . no
As11 B6 B10 B9 113.4(6) . . . . no
B5 B6 B10 B12 -100.6(10) . . . . no
B1 B6 B10 B12 -62.7(10) . . . . no
B2 B6 B10 B12 -1.5(11) . . . . no
As11 B6 B10 B12 50.7(9) . . . . no
B5 B6 B10 As11 -151.4(5) . . . . no
B1 B6 B10 As11 -113.5(5) . . . . no
B2 B6 B10 As11 -52.2(6) . . . . no
B5 B6 As11 B12 -16.4(9) . . . . no
B1 B6 As11 B12 54.5(9) . . . . no
B10 B6 As11 B12 -44.0(8) . . . . no
B2 B6 As11 B12 80.1(9) . . . . no
B5 B6 As11 B2 -96.5(7) . . . . no
B1 B6 As11 B2 -25.6(6) . . . . no
B10 B6 As11 B2 -124.1(6) . . . . no
B5 B6 As11 B10 27.6(6) . . . . no
B1 B6 As11 B10 98.5(7) . . . . no
B2 B6 As11 B10 124.1(6) . . . . no
B5 B6 As11 As7 -56.3(6) . . . . no
B1 B6 As11 As7 14.6(6) . . . . no
B10 B6 As11 As7 -83.9(4) . . . . no
B2 B6 As11 As7 40.2(5) . . . . no
B1 B2 As11 B6 25.5(6) . . . . no
B3 B2 As11 B6 95.6(9) . . . . no
As7 B2 As11 B6 130.9(5) . . . . no
B1 B2 As11 B12 -68.3(10) . . . . no
B3 B2 As11 B12 1.8(11) . . . . no
B6 B2 As11 B12 -93.9(9) . . . . no
As7 B2 As11 B12 37.0(8) . . . . no
B1 B2 As11 B10 -14.6(7) . . . . no
B3 B2 As11 B10 55.5(8) . . . . no
B6 B2 As11 B10 -40.1(5) . . . . no
As7 B2 As11 B10 90.8(3) . . . . no
B1 B2 As11 As7 -105.4(8) . . . . no
B3 B2 As11 As7 -35.3(6) . . . . no
B6 B2 As11 As7 -130.9(5) . . . . no
B5 B10 As11 B6 -26.5(5) . . . . no
B9 B10 As11 B6 -95.5(7) . . . . no
B12 B10 As11 B6 -120.7(10) . . . . no
B5 B10 As11 B12 94.2(11) . . . . no
B9 B10 As11 B12 25.2(10) . . . . no
B6 B10 As11 B12 120.7(10) . . . . no
B5 B10 As11 B2 13.7(6) . . . . no
B9 B10 As11 B2 -55.3(7) . . . . no
B6 B10 As11 B2 40.2(5) . . . . no
B12 B10 As11 B2 -80.5(10) . . . . no
B5 B10 As11 As7 71.9(5) . . . . no
B9 B10 As11 As7 2.8(6) . . . . no
B6 B10 As11 As7 98.3(4) . . . . no
B12 B10 As11 As7 -22.3(9) . . . . no
B12 As7 As11 B6 78.5(12) . . . . no
B2 As7 As11 B6 -36.2(5) . . . . no
B3 As7 As11 B6 -12.6(4) . . . . no
As8 As7 As11 B6 46.9(3) . . . . no
Mo1 As7 As11 B6 -142.4(3) . . . . no
B2 As7 As11 B12 -114.7(12) . . . . no
B3 As7 As11 B12 -91.1(12) . . . . no
As8 As7 As11 B12 -31.6(12) . . . . no
Mo1 As7 As11 B12 139.1(12) . . . . no
B12 As7 As11 B2 114.7(12) . . . . no
B3 As7 As11 B2 23.6(5) . . . . no
As8 As7 As11 B2 83.1(4) . . . . no
Mo1 As7 As11 B2 -106.2(4) . . . . no
B12 As7 As11 B10 28.0(12) . . . . no
B2 As7 As11 B10 -86.7(5) . . . . no
B3 As7 As11 B10 -63.2(4) . . . . no
As8 As7 As11 B10 -3.6(3) . . . . no
Mo1 As7 As11 B10 167.1(3) . . . . no
B2 As7 B12 B9 -65.2(16) . . . . no
B3 As7 B12 B9 -17.0(17) . . . . no
As8 As7 B12 B9 33.8(12) . . . . no
As11 As7 B12 B9 -113.5(19) . . . . no
Mo1 As7 B12 B9 143.2(10) . . . . no
B2 As7 B12 B10 5.3(19) . . . . no
B3 As7 B12 B10 53.5(19) . . . . no
As8 As7 B12 B10 104(2) . . . . no
As11 As7 B12 B10 -43.0(15) . . . . no
Mo1 As7 B12 B10 -146.3(11) . . . . no
B2 As7 B12 As8 -99.0(6) . . . . no
B3 As7 B12 As8 -50.8(6) . . . . no
As11 As7 B12 As8 -147.3(11) . . . . no
Mo1 As7 B12 As8 109.4(13) . . . . no
B2 As7 B12 As11 48.3(7) . . . . no
B3 As7 B12 As11 96.5(6) . . . . no
As8 As7 B12 As11 147.3(11) . . . . no
Mo1 As7 B12 As11 -103.3(13) . . . . no
B10 B9 B12 As7 119.0(19) . . . . no
B5 B9 B12 As7 76.8(18) . . . . no
B4 B9 B12 As7 15.1(19) . . . . no
As8 B9 B12 As7 -39.4(14) . . . . no
B5 B9 B12 B10 -42.2(8) . . . . no
B4 B9 B12 B10 -103.9(8) . . . . no
As8 B9 B12 B10 -158.4(9) . . . . no
B10 B9 B12 As8 158.4(9) . . . . no
B5 B9 B12 As8 116.1(7) . . . . no
B4 B9 B12 As8 54.5(6) . . . . no
B10 B9 B12 As11 25.4(9) . . . . no
B5 B9 B12 As11 -16.8(15) . . . . no
B4 B9 B12 As11 -78.5(13) . . . . no
As8 B9 B12 As11 -133.0(15) . . . . no
B5 B10 B12 As7 -62(2) . . . . no
B9 B10 B12 As7 -106(2) . . . . no
B6 B10 B12 As7 -3(2) . . . . no
As11 B10 B12 As7 48.1(16) . . . . no
B5 B10 B12 B9 43.9(8) . . . . no
B6 B10 B12 B9 103.0(8) . . . . no
As11 B10 B12 B9 154.5(10) . . . . no
B5 B10 B12 As8 24.5(14) . . . . no
B9 B10 B12 As8 -19.5(8) . . . . no
B6 B10 B12 As8 83.5(12) . . . . no
As11 B10 B12 As8 135.1(14) . . . . no
B5 B10 B12 As11 -110.6(7) . . . . no
B9 B10 B12 As11 -154.5(10) . . . . no
B6 B10 B12 As11 -51.5(7) . . . . no
B9 As8 B12 As7 146.4(13) . . . . no
B4 As8 B12 As7 99.9(9) . . . . no
B3 As8 B12 As7 51.6(8) . . . . no
B4 As8 B12 B9 -46.4(7) . . . . no
B3 As8 B12 B9 -94.8(7) . . . . no
As7 As8 B12 B9 -146.4(13) . . . . no
B9 As8 B12 B10 19.0(8) . . . . no
B4 As8 B12 B10 -27.4(12) . . . . no
B3 As8 B12 B10 -75.7(12) . . . . no
As7 As8 B12 B10 -127.3(17) . . . . no
B9 As8 B12 As11 93(2) . . . . no
B4 As8 B12 As11 47(2) . . . . no
B3 As8 B12 As11 -1.7(19) . . . . no
As7 As8 B12 As11 -53.4(16) . . . . no
B6 As11 B12 As7 -102.5(9) . . . . no
B2 As11 B12 As7 -51.5(9) . . . . no
B10 As11 B12 As7 -144.4(14) . . . . no
B6 As11 B12 B9 18.7(13) . . . . no
B2 As11 B12 B9 69.7(13) . . . . no
B10 As11 B12 B9 -23.2(9) . . . . no
As7 As11 B12 B9 121.2(19) . . . . no
B6 As11 B12 B10 42.0(6) . . . . no
B2 As11 B12 B10 92.9(7) . . . . no
As7 As11 B12 B10 144.4(14) . . . . no
B6 As11 B12 As8 -51(2) . . . . no
B2 As11 B12 As8 0.4(19) . . . . no
B10 As11 B12 As8 -93(2) . . . . no
As7 As11 B12 As8 51.9(16) . . . . no
C12 Mo1 C11 O1 -125(11) . . . . no
C4 Mo1 C11 O1 115(11) . . . . no
C1 Mo1 C11 O1 34(11) . . . . no
C5 Mo1 C11 O1 144(11) . . . . no
C2 Mo1 C11 O1 51(11) . . . . no
C3 Mo1 C11 O1 80(11) . . . . no
C7 Mo1 C11 O1 107(10) . . . . no
C6 Mo1 C11 O1 159(10) . . . . no
As7A Mo1 C11 O1 -32(11) . . . . no
As7 Mo1 C11 O1 -44(11) . . . . no
C11 Mo1 C12 O2 165(35) . . . . no
C4 Mo1 C12 O2 -110(35) . . . . no
C1 Mo1 C12 O2 1(36) . . . . no
C5 Mo1 C12 O2 -86(35) . . . . no
C2 Mo1 C12 O2 0(36) . . . . no
C3 Mo1 C12 O2 -117(35) . . . . no
C7 Mo1 C12 O2 -21(35) . . . . no
C6 Mo1 C12 O2 -51(35) . . . . no
As7A Mo1 C12 O2 90(35) . . . . no
As7 Mo1 C12 O2 75(35) . . . . no
C12 Mo1 C1 C7 -39.4(7) . . . . no
C11 Mo1 C1 C7 167.6(6) . . . . no
C4 Mo1 C1 C7 86.4(6) . . . . no
C5 Mo1 C1 C7 50.3(6) . . . . no
C2 Mo1 C1 C7 139.9(8) . . . . no
C3 Mo1 C1 C7 116.7(7) . . . . no
C6 Mo1 C1 C7 20.9(6) . . . . no
As7A Mo1 C1 C7 -130.2(5) . . . . no
As7 Mo1 C1 C7 -112.2(5) . . . . no
C12 Mo1 C1 C2 -179.4(5) . . . . no
C11 Mo1 C1 C2 27.7(8) . . . . no
C4 Mo1 C1 C2 -53.6(6) . . . . no
C5 Mo1 C1 C2 -89.7(6) . . . . no
C3 Mo1 C1 C2 -23.3(6) . . . . no
C7 Mo1 C1 C2 -139.9(8) . . . . no
C6 Mo1 C1 C2 -119.0(6) . . . . no
As7A Mo1 C1 C2 89.9(6) . . . . no
As7 Mo1 C1 C2 107.8(6) . . . . no
C7 C1 C2 C3 -3.7(15) . . . . no
Mo1 C1 C2 C3 48.6(8) . . . . no
C7 C1 C2 Mo1 -52.3(8) . . . . no
C12 Mo1 C2 C3 -139.4(12) . . . . no
C11 Mo1 C2 C3 56.1(6) . . . . no
C4 Mo1 C2 C3 -22.1(6) . . . . no
C1 Mo1 C2 C3 -141.1(9) . . . . no
C5 Mo1 C2 C3 -53.3(7) . . . . no
C7 Mo1 C2 C3 -117.1(7) . . . . no
C6 Mo1 C2 C3 -88.4(6) . . . . no
As7A Mo1 C2 C3 130.1(6) . . . . no
As7 Mo1 C2 C3 146.9(6) . . . . no
C12 Mo1 C2 C1 1.7(15) . . . . no
C11 Mo1 C2 C1 -162.8(5) . . . . no
C4 Mo1 C2 C1 119.0(7) . . . . no
C5 Mo1 C2 C1 87.7(6) . . . . no
C3 Mo1 C2 C1 141.1(9) . . . . no
C7 Mo1 C2 C1 24.0(5) . . . . no
C6 Mo1 C2 C1 52.6(6) . . . . no
As7A Mo1 C2 C1 -88.8(6) . . . . no
As7 Mo1 C2 C1 -72.0(5) . . . . no
C1 C2 C3 C4 -2.3(16) . . . . no
Mo1 C2 C3 C4 45.6(10) . . . . no
C1 C2 C3 Mo1 -47.9(8) . . . . no
C12 Mo1 C3 C4 10.0(13) . . . . no
C11 Mo1 C3 C4 88.1(7) . . . . no
C1 Mo1 C3 C4 -119.8(7) . . . . no
C5 Mo1 C3 C4 -24.2(7) . . . . no
C2 Mo1 C3 C4 -143.5(10) . . . . no
C7 Mo1 C3 C4 -88.5(7) . . . . no
C6 Mo1 C3 C4 -55.1(7) . . . . no
As7A Mo1 C3 C4 162.0(6) . . . . no
As7 Mo1 C3 C4 175.6(5) . . . . no
C12 Mo1 C3 C2 153.5(8) . . . . no
C11 Mo1 C3 C2 -128.4(6) . . . . no
C4 Mo1 C3 C2 143.5(10) . . . . no
C1 Mo1 C3 C2 23.7(5) . . . . no
C5 Mo1 C3 C2 119.3(7) . . . . no
C7 Mo1 C3 C2 55.0(6) . . . . no
C6 Mo1 C3 C2 88.5(6) . . . . no
As7A Mo1 C3 C2 -54.5(6) . . . . no
As7 Mo1 C3 C2 -40.9(6) . . . . no
C2 C3 C4 C5 5.2(18) . . . . no
Mo1 C3 C4 C5 51.4(10) . . . . no
C2 C3 C4 Mo1 -46.2(10) . . . . no
C12 Mo1 C4 C3 -175.2(6) . . . . no
C11 Mo1 C4 C3 -90.6(7) . . . . no
C1 Mo1 C4 C3 52.9(7) . . . . no
C5 Mo1 C4 C3 140.2(10) . . . . no
C2 Mo1 C4 C3 21.9(6) . . . . no
C7 Mo1 C4 C3 88.3(7) . . . . no
C6 Mo1 C4 C3 116.9(7) . . . . no
As7A Mo1 C4 C3 -28.9(9) . . . . no
As7 Mo1 C4 C3 -10.4(12) . . . . no
C12 Mo1 C4 C5 44.6(8) . . . . no
C11 Mo1 C4 C5 129.2(8) . . . . no
C1 Mo1 C4 C5 -87.3(8) . . . . no
C2 Mo1 C4 C5 -118.3(8) . . . . no
C3 Mo1 C4 C5 -140.2(10) . . . . no
C7 Mo1 C4 C5 -51.9(8) . . . . no
C6 Mo1 C4 C5 -23.3(7) . . . . no
As7A Mo1 C4 C5 -169.1(6) . . . . no
As7 Mo1 C4 C5 -150.6(7) . . . . no
C3 C4 C5 C6 -1.6(19) . . . . no
Mo1 C4 C5 C6 50.3(10) . . . . no
C3 C4 C5 Mo1 -51.9(10) . . . . no
C12 Mo1 C5 C6 76.6(7) . . . . no
C11 Mo1 C5 C6 163.9(7) . . . . no
C4 Mo1 C5 C6 -140.9(11) . . . . no
C1 Mo1 C5 C6 -50.7(7) . . . . no
C2 Mo1 C5 C6 -86.8(7) . . . . no
C3 Mo1 C5 C6 -117.0(8) . . . . no
C7 Mo1 C5 C6 -21.1(7) . . . . no
As7A Mo1 C5 C6 -55(4) . . . . no
As7 Mo1 C5 C6 8.8(14) . . . . no
C12 Mo1 C5 C4 -142.5(7) . . . . no
C11 Mo1 C5 C4 -55.2(8) . . . . no
C1 Mo1 C5 C4 90.2(7) . . . . no
C2 Mo1 C5 C4 54.1(7) . . . . no
C3 Mo1 C5 C4 23.9(7) . . . . no
C7 Mo1 C5 C4 119.8(8) . . . . no
C6 Mo1 C5 C4 140.9(11) . . . . no
As7A Mo1 C5 C4 86(3) . . . . no
As7 Mo1 C5 C4 149.7(8) . . . . no
C4 C5 C6 C7 -2.0(19) . . . . no
Mo1 C5 C6 C7 47.3(11) . . . . no
C4 C5 C6 Mo1 -49.3(10) . . . . no
C12 Mo1 C6 C7 113.9(7) . . . . no
C11 Mo1 C6 C7 -169.2(7) . . . . no
C4 Mo1 C6 C7 -119.8(8) . . . . no
C1 Mo1 C6 C7 -22.1(6) . . . . no
C5 Mo1 C6 C7 -143.7(11) . . . . no
C2 Mo1 C6 C7 -53.2(7) . . . . no
C3 Mo1 C6 C7 -88.5(8) . . . . no
As7A Mo1 C6 C7 27.8(9) . . . . no
As7 Mo1 C6 C7 40.0(8) . . . . no
C12 Mo1 C6 C5 -102.4(7) . . . . no
C11 Mo1 C6 C5 -25.5(10) . . . . no
C4 Mo1 C6 C5 23.9(7) . . . . no
C1 Mo1 C6 C5 121.6(8) . . . . no
C2 Mo1 C6 C5 90.5(7) . . . . no
C3 Mo1 C6 C5 55.2(7) . . . . no
C7 Mo1 C6 C5 143.7(11) . . . . no
As7A Mo1 C6 C5 171.5(5) . . . . no
As7 Mo1 C6 C5 -176.3(6) . . . . no
C5 C6 C7 C1 -0.4(18) . . . . no
Mo1 C6 C7 C1 46.3(10) . . . . no
C5 C6 C7 Mo1 -46.6(11) . . . . no
C2 C1 C7 C6 4.9(16) . . . . no
Mo1 C1 C7 C6 -47.2(10) . . . . no
C2 C1 C7 Mo1 52.1(8) . . . . no
C12 Mo1 C7 C6 -66.8(7) . . . . no
C11 Mo1 C7 C6 61(3) . . . . no
C4 Mo1 C7 C6 52.9(8) . . . . no
C1 Mo1 C7 C6 143.9(10) . . . . no
C5 Mo1 C7 C6 22.1(7) . . . . no
C2 Mo1 C7 C6 119.5(8) . . . . no
C3 Mo1 C7 C6 88.5(8) . . . . no
As7A Mo1 C7 C6 -161.8(6) . . . . no
As7 Mo1 C7 C6 -147.9(7) . . . . no
C12 Mo1 C7 C1 149.3(6) . . . . no
C11 Mo1 C7 C1 -83(3) . . . . no
C4 Mo1 C7 C1 -91.0(7) . . . . no
C5 Mo1 C7 C1 -121.8(7) . . . . no
C2 Mo1 C7 C1 -24.4(6) . . . . no
C3 Mo1 C7 C1 -55.4(6) . . . . no
C6 Mo1 C7 C1 -143.9(10) . . . . no
As7A Mo1 C7 C1 54.3(6) . . . . no
As7 Mo1 C7 C1 68.2(5) . . . . no

_geom_special_details            
;
Mean plane data ex final SHELXL run

Least-squares planes (x,y,z in crystal coordinates) and deviations from
them
(* indicates atom used to define plane)

7.1924 (0.0278) x - 5.2245 (0.0281) y - 8.7735 (0.0328) z = 4.5958
(0.0189) 

*   -0.0332 (0.0062)  C1
*    0.0054 (0.0062)  C2
*    0.0298 (0.0070)  C3
*   -0.0224 (0.0077)  C4
*   -0.0132 (0.0077)  C5
*    0.0196 (0.0073)  C6
*    0.0140 (0.0068)  C7
-1.6349 (0.0034)  Mo1

Rms deviation of fitted atoms =   0.0216
;

#=================================================================
#===============================================================
#          END of CIF
#===============================================================