Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2002
data_global
#===========================================================================


# 0. AUDIT DETAILS

_audit_creation_date                 '2001'
_audit_creation_method               'SHELX-97'
_audit_update_record
;
?
;

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

_journal_coden_Cambridge      186

loop_
_publ_author_name
_publ_author_address

'Du, Shaowu'
;
Department of Chemistry and Biochemistry
Baylor University
Waco
TX, 76798-7348
USA
;

'Kautz, Jason A.'
;
Department of Chemistry and Biochemistry
Baylor University
Waco
TX, 76798-7348
USA
;

'McGrath, Thomas D.'
;
Department of Chemistry and Biochemistry
Baylor University
Waco
TX, 76798-7348
USA
;

'Stone, F Gordon A.'
;
Department of Chemistry and Biochemistry
Baylor University
Waco
TX, 76798-7348
USA
;


_publ_contact_author_name            'Prof. F. Gordon A. Stone'   
_publ_contact_author_address             
; 
Department of Chemistry & Biochemistry
Baylor University
Waco
TX 76798-7348
UNITED STATES OF AMERICA
;

_publ_contact_author_email           Gordon_Stone@baylor.edu

_publ_contact_author_fax             '254 710 2403'
_publ_contact_author_phone           '254 710 4427'

_publ_requested_journal                'J. Chem. Soc, Dalton Trans.'
_publ_requested_category             ?
_publ_requested_coeditor_name        ?

_publ_contact_letter
;
Please consider this CIF submission as supporting information for a
manuscript submitted to J. Chem. Soc, Dalton Trans.

Date of submission: December 2001
;

_publ_section_title		
;
Amine-nitrile coupling in amino-monocarbollide complexes of
molybdenum
;


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

_publ_section_exptl_refinement
; 
Diffracted intensities for 3a were collected on an Enraf-Nonius CAD-4
operating
in the \w-2\q scan mode, using graphite-monochromated Mo-K\a X-radiation.
The
final unit cell dimensions were determined from the setting angle values 
of 25 accurately centered reflections. The stability of the crystal during 
the period of the data collection was monitored by measuring the intensities

of three standard reflections every two hours. Data were collected at a 
constant scan speed of 5.17\% min^-1^ in \w, with a scan range of 1.15 +
0.34tan\q. The data were corrected for Lorentz, polarization and X-ray
absorption effects, the latter by a numerical method based on the 
measurement of the various crystal faces.

Intensity data for 4b were measured on a Siemens SMART CCD diffractometer
using MoKa X-radiation.  Data were integrated using SAINT and
corrected for absorption with use of the program SADABS.

The structures were solved by direct methods and successive difference
Fourier syntheses were used to locate all non-hydrogen atoms using SHELXTL
version 5.03.  Refinements were made by full-matrix least-squares on all F2
data using SHELXL-97.  Anisotropic thermal parameters were included for
all non-hydrogen atoms.  For all structures, cage carbon atoms were assigned
by comparison of the bond lengths to adjacent boron atoms in conjunction
with the magnitudes of their isotropic thermal parameters. Protons on the
various pendant groups were located in difference Fourier syntheses and
refined with fixed isotropic thermal parameters, U(H) = 1.2U~iso~(parent)
All remaining hydrogen atoms were included in calculated positions and
allowed to ride on their parent boron or carbon atoms with fixed isotropic
thermal parameters [Uiso(H) = 1.2Uiso(parent) or Uiso(H) = 1.5Uiso(C) for
methyl protons].  The amine protons in all three structures were located in
difference Fourier maps; their positional parameters were allowed to refine
with fixed isotropic thermal parameters, Uiso(H) = 1.2Uiso(N).

Compound 3a co-crystallized with 0.25 molecules of dicholormethane per
formula unit.  The C-CL bond was restrained to 1.75(2) ang. with the
SHELX-97 DFIX card; hydrogen atoms were included in calculated positions.

The asymmetric unit of 4b contained two independent molybdenacarborane
molecules plus one molecule each of H2O and CH2Cl2.  The water molecule was
disordered over two sites with 50% occupancy in each site.  Both oxygen
potions were refined with equivalent anisotropic displacement parameters;
no hydrogen atoms were included.  The dichloromethane molecule was fully
ordered and refined with hydrogen atoms in calculated positions.  The two
chlorine atoms were refined with equivalent anisotropic displacement
parameters.

One of the CNBu(t) groups in 4b was disordered by a 60 degree rotation
of the methyl groups around the C(21)-N(20) bond axis.  Major and minor
components were refined in parts with occupancies of 0.70 and 0.30,
respectively.  The atoms in each component were refined with equivalent
anisotropic displacement parameters.

;

# Insert blank lines between references

_publ_section_references
;

Siemens (1995). SHELXTL-PC. Version 5.03. Bruker Analytical X-ray
Instruments
Inc. (1995), Madison, Wisconsin, USA.

Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft,
The Netherlands.

Harms, K. (1993). XCAD4 A Program to extract intensities from a CAD-4 file.
University of Marburg, Germany.

Sheldrick, G.M. (1997). SHELXL97. Program for crystal structure
refinement. University of Gottingen, Germany.

Sheldrick, G.M. (1997). SHELXS97. Program for Crystal Structure
solution. University of Gottingen, Germany.

Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_figure_captions
;
View of the title compound with the atom numbering scheme
Displacement ellipsoids for non-H atoms are drawn at the 40% probability
level
;

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



data_3a

_database_code_CSD	176997


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C42.25 H45.50 B10 Cl0.50 Mo N3 O3 P2' 
_chemical_formula_weight          927.02 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'P'  'P'   0.1023   0.0942 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Mo'  'Mo'  -1.6832   0.6857 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'B'  'B'   0.0013   0.0007 
'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' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    C2/c

loop_ 
_symmetry_equiv_pos_as_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                    31.235(4) 
_cell_length_b                    12.4030(11) 
_cell_length_c                    24.7331(18) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  101.160(11) 
_cell_angle_gamma                 90.00 
_cell_volume                      9400.6(16) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       15 
_cell_measurement_theta_max       20 

_exptl_crystal_description        plates
_exptl_crystal_colour             brick-red 
_exptl_crystal_size_max           0.57 
_exptl_crystal_size_mid           0.44 
_exptl_crystal_size_min           0.18 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.310 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3796 
_exptl_absorpt_coefficient_mu     0.417 
_exptl_absorpt_correction_type    Numerical
_exptl_absorpt_correction_T_min   0.8342 
_exptl_absorpt_correction_T_max   0.9299 

_exptl_special_details
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoKa 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf-Nonius CAD4'
_diffrn_measurement_method        \w-2\q 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   120 
_diffrn_standards_decay_%         3.01 
_diffrn_reflns_number             8493 
_diffrn_reflns_av_R_equivalents   0.0362 
_diffrn_reflns_av_sigmaI/netI     0.0484 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        37 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -29 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          1.68
_diffrn_reflns_theta_max          25.07 
_reflns_number_total              8329 
_reflns_number_gt                 5936 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Enraf-Nonius CAD4 (1989)' 
_computing_cell_refinement        'Enraf-Nonius CAD4 (1989)' 
_computing_data_reduction         'XCAD4 Siemens Software (Harms, 1993)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'XP in SHELXTL-PC (Bruker, 1995)' 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 


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

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
;
calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+29.0821P] where P=(Fo^2^+2Fc^2^)/3
;
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8329 
_refine_ls_number_parameters      576 
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0790 
_refine_ls_R_factor_gt            0.0440 
_refine_ls_wR_factor_ref          0.0983 
_refine_ls_wR_factor_gt           0.0825 
_refine_ls_goodness_of_fit_ref    1.050 
_refine_ls_restrained_S_all       1.052 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Mo Mo 0.065116(10) 0.08773(3) 0.193273(13) 0.03509(10) Uani 1 d . . . 
C1 C 0.04226(11) 0.0500(3) 0.09758(14) 0.0350(9) Uani 1 d . . . 
B2 B 0.07452(15) -0.0516(4) 0.13003(18) 0.0418(11) Uani 1 d . . . 
H2 H 0.0621 -0.1263 0.1454 0.050 Uiso 1 calc R . . 
B3 B 0.12533(15) 0.0115(4) 0.1625(2) 0.0454(12) Uani 1 d . . . 
H3 H 0.1472 -0.0225 0.1987 0.054 Uiso 1 calc R . . 
B4 B 0.11883(14) 0.1561(4) 0.14890(19) 0.0419(11) Uani 1 d . . . 
H4 H 0.1365 0.2181 0.1763 0.050 Uiso 1 calc R . . 
B5 B 0.06435(14) 0.1764(4) 0.10828(17) 0.0383(10) Uani 1 d . . . 
H5 H 0.0453 0.2507 0.1092 0.046 Uiso 1 calc R . . 
B6 B 0.06766(15) -0.0303(4) 0.05839(19) 0.0455(12) Uani 1 d . . . 
H6 H 0.0508 -0.0904 0.0291 0.055 Uiso 1 calc R . . 
B7 B 0.12038(16) -0.0531(4) 0.0970(2) 0.0528(13) Uani 1 d . . . 
H7 H 0.1384 -0.1279 0.0928 0.063 Uiso 1 calc R . . 
B8 B 0.14668(15) 0.0723(5) 0.10800(19) 0.0518(13) Uani 1 d . . . 
H8 H 0.1822 0.0798 0.1111 0.062 Uiso 1 calc R . . 
B9 B 0.11057(16) 0.1725(4) 0.0760(2) 0.0516(13) Uani 1 d . . . 
H9 H 0.1223 0.2455 0.0582 0.062 Uiso 1 calc R . .
B10 B 0.06147(15) 0.1089(4) 0.04515(18) 0.0452(12) Uani 1 d . . . 
H10 H 0.0407 0.1400 0.0073 0.054 Uiso 1 calc R . . 
B11 B 0.11216(15) 0.0451(5) 0.0445(2) 0.0550(14) Uani 1 d . . . 
H11 H 0.1248 0.0347 0.0063 0.066 Uiso 1 calc R . . 
C2 C 0.05979(14) -0.0414(4) 0.24023(17) 0.0523(11) Uani 1 d . . . 
O2 O 0.05979(13) -0.1188(3) 0.26518(14) 0.0813(11) Uani 1 d . . . 
C3 C 0.11247(14) 0.1152(4) 0.25673(17) 0.0575(12) Uani 1 d . . . 
O3 O 0.14057(10) 0.1325(3) 0.29359(14) 0.0848(12) Uani 1 d . . . 
C4 C 0.05177(13) 0.2356(4) 0.21974(18) 0.0512(11) Uani 1 d . . . 
O4 O 0.04615(12) 0.3218(3) 0.23271(15) 0.0804(11) Uani 1 d . . . 
N1 N -0.00460(10) 0.0368(3) 0.08699(14) 0.0401(8) Uani 1 d . . . 
H1A H -0.0169(13) 0.020(3) 0.0581(16) 0.053(14) Uiso 1 d . . . 
C5 C -0.02739(12) 0.0527(3) 0.12672(16) 0.0384(9) Uani 1 d . . . 
C6 C -0.07593(12) 0.0398(4) 0.11201(17) 0.0541(12) Uani 1 d . . .
H6A H -0.0842 0.0209 0.0738 0.081 Uiso 1 calc R . . 
H6B H -0.0897 0.1063 0.1186 0.081 Uiso 1 calc R . . 
H6C H -0.0849 -0.0162 0.1342 0.081 Uiso 1 calc R . . 
N2 N -0.00622(10) 0.0771(3) 0.17513(13) 0.0399(8) Uani 1 d . . . 
H2A H -0.0222(12) 0.084(3) 0.1967(15) 0.047(12) Uiso 1 d . . . 
P1 P -0.18144(3) -0.56849(8) 0.10717(4) 0.0412(3) Uani 1 d . . . 
C11 C -0.13389(13) -0.6259(3) 0.08706(17) 0.0456(10) Uani 1 d . . . 
C12 C -0.13532(15) -0.6656(4) 0.03411(18) 0.0568(12) Uani 1 d . . . 
H12 H -0.1615 -0.6642 0.0086 0.068 Uiso 1 calc R . . 
C13 C -0.09829(17) -0.7071(4) 0.0190(2) 0.0688(14) Uani 1 d . . . 
H13 H -0.0996 -0.7342 -0.0163 0.083 Uiso 1 calc R . . 
C14 C -0.05964(18) -0.7082(4) 0.0565(2) 0.0759(15) Uani 1 d . . . 
H14 H -0.0345 -0.7350 0.0463 0.091 Uiso 1 calc R . . 
C15 C -0.05785(16) -0.6701(4) 0.1088(2) 0.0753(15) Uani 1 d . . . 
H15 H -0.0315 -0.6713 0.1339 0.090 Uiso 1 calc R . . 
C16 C -0.09472(15) -0.6298(4) 0.12469(19) 0.0581(12) Uani 1 d . . . 
H16 H -0.0933 -0.6053 0.1605 0.070 Uiso 1 calc R . . 
C21 C -0.20905(13) -0.4920(3) 0.04895(16) 0.0434(10) Uani 1 d . . . 
C22 C -0.18585(14) -0.4340(3) 0.01593(17) 0.0521(11) Uani 1 d . . . 
H22 H -0.1555 -0.4377 0.0228 0.063 Uiso 1 calc R . . 
C23 C -0.20732(15) -0.3711(4) -0.02696(18) 0.0587(12) Uani 1 d . . . 
H23 H -0.1915 -0.3331 -0.0489 0.070 Uiso 1 calc R . . 
C24 C -0.25153(15) -0.3650(4) -0.03705(19) 0.0602(12) Uani 1 d . . . 
H24 H -0.2659 -0.3226 -0.0659 0.072 Uiso 1 calc R . . 
C25 C -0.27516(14) -0.4209(4) -0.00501(19) 0.0635(13) Uani 1 d . . . 
H25 H -0.3054 -0.4157 -0.0120 0.076 Uiso 1 calc R . .
C26 C -0.25399(14) -0.4850(4) 0.03770(18) 0.0552(12) Uani 1 d . . . 
H26 H -0.2702 -0.5237 0.0590 0.066 Uiso 1 calc R . . 
C31 C -0.21784(13) -0.6749(3) 0.11855(16) 0.0446(10) Uani 1 d . . . 
C32 C -0.22416(16) -0.7657(4) 0.0860(2) 0.0699(14) Uani 1 d . . . 
H32 H -0.2081 -0.7753 0.0584 0.084 Uiso 1 calc R . . 
C33 C -0.25407(18) -0.8426(4) 0.0941(3) 0.0804(17) Uani 1 d . . . 
H33 H -0.2578 -0.9039 0.0721 0.097 Uiso 1 calc R . . 
C34 C -0.27801(18) -0.8300(4) 0.1336(2) 0.0784(16) Uani 1 d . . . 
H34 H -0.2984 -0.8820 0.1385 0.094 Uiso 1 calc R . . 
C35 C -0.27222(19) -0.7409(5) 0.1662(2) 0.0886(18) Uani 1 d . . . 
H35 H -0.2886 -0.7323 0.1935 0.106 Uiso 1 calc R . . 
C36 C -0.24227(17) -0.6633(4) 0.1591(2) 0.0705(15) Uani 1 d . . . 
H36 H -0.2385 -0.6028 0.1817 0.085 Uiso 1 calc R . . 
N3 N -0.16969(11) -0.5032(3) 0.16268(13) 0.0481(9) Uani 1 d . . .
P2 P -0.14926(3) -0.39486(8) 0.18934(4) 0.0397(2) Uani 1 d . . . 
C41 C -0.13136(12) -0.4192(3) 0.26206(15) 0.0405(9) Uani 1 d . . . 
C42 C -0.13387(15) -0.5203(3) 0.28389(18) 0.0573(12) Uani 1 d . . . 
H42 H -0.1443 -0.5777 0.2609 0.069 Uiso 1 calc R . . 
C43 C -0.12094(18) -0.5372(4) 0.3398(2) 0.0735(15) Uani 1 d . . . 
H43 H -0.1229 -0.6058 0.3544 0.088 Uiso 1 calc R . . 
C44 C -0.10540(17) -0.4542(4) 0.3737(2) 0.0704(15) Uani 1 d . . . 
H44 H -0.0968 -0.4661 0.4114 0.085 Uiso 1 calc R . . 
C45 C -0.10234(17) -0.3535(4) 0.35281(18) 0.0639(14) Uani 1 d . . . 
H45 H -0.0913 -0.2971 0.3762 0.077 Uiso 1 calc R . . 
C46 C -0.11549(15) -0.3349(3) 0.29725(17) 0.0546(12) Uani 1 d . . . 
H46 H -0.1138 -0.2659 0.2832 0.066 Uiso 1 calc R . . 
C51 C -0.10321(12) -0.3463(3) 0.16259(16) 0.0429(10) Uani 1 d . . . 
C52 C -0.06126(14) -0.3716(4) 0.18777(19) 0.0635(13) Uani 1 d . . . 
H52 H -0.0561 -0.4113 0.2203 0.076 Uiso 1 calc R . . 
C53 C -0.02672(16) -0.3380(6) 0.1644(2) 0.0902(19) Uani 1 d . . . 
H53 H 0.0017 -0.3547 0.1816 0.108 Uiso 1 calc R . . 
C54 C -0.0339(2) -0.2806(5) 0.1167(3) 0.095(2) Uani 1 d . . . 
H54 H -0.0104 -0.2578 0.1016 0.114 Uiso 1 calc R . . 
C55 C -0.0754(2) -0.2564(5) 0.0908(2) 0.0818(17) Uani 1 d . . . 
H55 H -0.0803 -0.2186 0.0578 0.098 Uiso 1 calc R . . 
C56 C -0.11015(15) -0.2882(4) 0.11382(19) 0.0601(12) Uani 1 d . . . 
H56 H -0.1384 -0.2707 0.0965 0.072 Uiso 1 calc R . . 
C61 C -0.18875(12) -0.2877(3) 0.18307(16) 0.0422(10) Uani 1 d . . . 
C62 C -0.17673(14) -0.1800(3) 0.18972(18) 0.0532(11) Uani 1 d . . . 
H62 H -0.1475 -0.1612 0.1938 0.064 Uiso 1 calc R . .
C63 C -0.20751(15) -0.1003(4) 0.19044(19) 0.0626(13) Uani 1 d . . . 
H63 H -0.1991 -0.0285 0.1953 0.075 Uiso 1 calc R . . 
C64 C -0.25054(16) -0.1285(4) 0.1840(2) 0.0697(14) Uani 1 d . . . 
H64 H -0.2715 -0.0755 0.1847 0.084 Uiso 1 calc R . . 
C65 C -0.26303(15) -0.2338(5) 0.1765(2) 0.0742(15) Uani 1 d . . . 
H65 H -0.2924 -0.2519 0.1717 0.089 Uiso 1 calc R . . 
C66 C -0.23244(14) -0.3131(4) 0.17600(19) 0.0582(12) Uani 1 d . . . 
H66 H -0.2413 -0.3845 0.1709 0.070 Uiso 1 calc R . . 
C90 C 0.0113(7) -0.472(2) 0.0388(9) 0.138(13) Uani 0.25 d PD . . 
H90A H 0.0049 -0.5021 0.0724 0.165 Uiso 0.25 calc PR . . 
H90B H 0.0317 -0.4126 0.0484 0.165 Uiso 0.25 calc PR . . 
Cl1 Cl -0.0336(2) -0.4290(5) -0.0012(3) 0.214(3) Uani 0.50 d PD . . 

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 
Mo 0.03341(17) 0.04048(19) 0.03124(16) -0.00236(16) 0.00590(12) 0.00157(17) 
C1 0.033(2) 0.041(2) 0.0315(19) -0.0011(16) 0.0080(16) -0.0022(17) 
B2 0.048(3) 0.036(3) 0.042(3) -0.002(2) 0.009(2) 0.005(2) 
B3 0.038(3) 0.054(3) 0.043(3) -0.010(2) 0.004(2) 0.007(2) 
B4 0.031(2) 0.050(3) 0.045(3) -0.012(2) 0.009(2) -0.003(2) 
B5 0.039(2) 0.039(3) 0.038(3) 0.000(2) 0.013(2) -0.001(2) 
B6 0.042(3) 0.053(3) 0.042(3) -0.016(2) 0.009(2) 0.000(2) 
B7 0.043(3) 0.059(3) 0.054(3) -0.020(3) 0.004(2) 0.010(2) 
B8 0.031(2) 0.077(4) 0.049(3) -0.023(3) 0.013(2) -0.002(3) 
B9 0.047(3) 0.062(3) 0.050(3) -0.004(3) 0.020(2) -0.016(3) 
B10 0.044(3) 0.062(3) 0.031(2) 0.005(2) 0.0096(19) -0.008(2) 
B11 0.036(3) 0.086(4) 0.047(3) -0.020(3) 0.017(2) -0.004(3) 
C2 0.057(3) 0.056(3) 0.045(3) 0.007(2) 0.012(2) 0.012(2) 
O2 0.111(3) 0.065(2) 0.074(2) 0.031(2) 0.033(2) 0.025(2) 
C3 0.049(3) 0.078(4) 0.043(2) -0.008(2) 0.003(2) -0.002(2) 
O3 0.055(2) 0.131(3) 0.061(2) -0.019(2) -0.0099(17) -0.002(2) 
C4 0.043(2) 0.058(3) 0.056(3) -0.010(2) 0.018(2) -0.006(2) 
O4 0.089(3) 0.057(2) 0.101(3) -0.031(2) 0.033(2) -0.003(2) 
N1 0.0323(18) 0.055(2) 0.0321(19) -0.0043(17) 0.0049(15) -0.0061(16)
C5 0.035(2) 0.039(2) 0.043(2) 0.0010(18) 0.0109(18) -0.0015(17) 
C6 0.038(2) 0.077(3) 0.048(3) -0.007(2) 0.0113(19) -0.011(2) 
N2 0.0362(18) 0.054(2) 0.0318(17) -0.0031(17) 0.0107(15) -0.0014(17) 
P1 0.0449(6) 0.0391(6) 0.0402(6) -0.0091(5) 0.0098(5) -0.0051(5) 
C11 0.048(2) 0.041(2) 0.048(2) -0.0038(19) 0.0079(19) 0.0031(19) 
C12 0.061(3) 0.059(3) 0.051(3) -0.006(2) 0.013(2) 0.009(2) 
C13 0.081(4) 0.069(3) 0.061(3) -0.002(3) 0.026(3) 0.020(3) 
C14 0.074(4) 0.064(3) 0.095(4) 0.002(3) 0.028(3) 0.026(3) 
C15 0.057(3) 0.073(4) 0.090(4) -0.001(3) 0.000(3) 0.024(3) 
C16 0.059(3) 0.053(3) 0.058(3) -0.004(2) 0.001(2) 0.012(2) 
C21 0.045(2) 0.042(2) 0.044(2) -0.0114(19) 0.0112(19) -0.0010(19) 
C22 0.046(2) 0.051(3) 0.060(3) 0.000(2) 0.011(2) -0.006(2) 
C23 0.062(3) 0.056(3) 0.060(3) 0.009(2) 0.015(2) -0.007(2) 
C24 0.063(3) 0.061(3) 0.055(3) 0.005(2) 0.009(2) 0.014(3)
C25 0.046(3) 0.074(3) 0.072(3) -0.001(3) 0.015(2) 0.011(3) 
C26 0.057(3) 0.055(3) 0.059(3) 0.001(2) 0.027(2) 0.004(2) 
C31 0.047(2) 0.037(2) 0.048(2) -0.0053(19) 0.0041(19) -0.0074(19) 
C32 0.078(3) 0.060(3) 0.077(3) -0.028(3) 0.027(3) -0.021(3) 
C33 0.083(4) 0.044(3) 0.115(5) -0.026(3) 0.021(4) -0.023(3) 
C34 0.076(4) 0.051(3) 0.108(5) 0.008(3) 0.017(3) -0.025(3) 
C35 0.106(5) 0.079(4) 0.093(4) -0.009(3) 0.050(4) -0.036(4) 
C36 0.094(4) 0.061(3) 0.066(3) -0.020(3) 0.038(3) -0.032(3) 
N3 0.057(2) 0.047(2) 0.0421(19) -0.0120(16) 0.0129(16) -0.0161(17) 
P2 0.0400(6) 0.0396(6) 0.0399(5) -0.0068(5) 0.0087(4) -0.0078(5) 
C41 0.043(2) 0.036(2) 0.044(2) -0.0048(19) 0.0108(17) -0.0052(19) 
C42 0.082(3) 0.035(2) 0.053(3) -0.007(2) 0.010(2) -0.006(2) 
C43 0.118(5) 0.040(3) 0.059(3) 0.008(2) 0.007(3) -0.002(3) 
C44 0.099(4) 0.058(3) 0.048(3) 0.006(2) 0.000(3) -0.001(3) 
C45 0.093(4) 0.049(3) 0.046(3) -0.010(2) 0.004(3) -0.012(3) 
C46 0.074(3) 0.038(2) 0.051(3) -0.001(2) 0.008(2) -0.014(2) 
C51 0.038(2) 0.046(2) 0.047(2) -0.009(2) 0.0128(18) -0.0087(19) 
C52 0.044(3) 0.087(4) 0.060(3) -0.002(3) 0.013(2) -0.005(2) 
C53 0.045(3) 0.140(6) 0.087(4) -0.006(4) 0.016(3) -0.013(3) 
C54 0.076(4) 0.121(6) 0.100(5) -0.009(4) 0.044(4) -0.038(4) 
C55 0.090(4) 0.090(4) 0.073(4) 0.013(3) 0.035(3) -0.022(4) 
C56 0.061(3) 0.059(3) 0.064(3) 0.004(2) 0.020(2) -0.009(2) 
C61 0.037(2) 0.046(2) 0.042(2) -0.0078(19) 0.0034(18) -0.0065(19) 
C62 0.045(2) 0.047(3) 0.063(3) -0.005(2) -0.001(2) -0.004(2) 
C63 0.063(3) 0.046(3) 0.073(3) -0.006(2) -0.003(2) 0.006(2) 
C64 0.054(3) 0.072(4) 0.081(4) -0.010(3) 0.007(3) 0.017(3)
C65 0.037(3) 0.082(4) 0.104(4) -0.012(3) 0.014(3) -0.006(3) 
C66 0.048(3) 0.055(3) 0.073(3) -0.011(2) 0.014(2) -0.009(2) 
C90 0.10(2) 0.23(4) 0.080(19) -0.03(2) 0.012(16) 0.02(2) 
Cl1 0.307(8) 0.162(5) 0.171(5) -0.053(4) 0.039(5) -0.036(5) 

_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 
Mo C3 1.967(4) . y 
Mo C2 2.005(5) . y 
Mo C4 2.018(5) . y 
Mo N2 2.190(3) . y 
Mo B4 2.335(5) . y 
Mo B3 2.359(5) . y 
Mo B5 2.368(4) . y 
Mo C1 2.383(3) . y 
Mo B2 2.386(4) . y 
C1 N1 1.445(4) . y 
C1 B6 1.691(5) . ? 
C1 B10 1.696(5) . ? 
C1 B2 1.712(6) . ? 
C1 B5 1.713(6) . ? 
B2 B6 1.763(6) . ? 
B2 B7 1.782(7) . ? 
B2 B3 1.812(6) . ? 
B3 B8 1.783(7) . ? 
B3 B7 1.787(6) . ?
B3 B4 1.829(7) . ? 
B4 B9 1.783(7) . ? 
B4 B8 1.789(6) . ? 
B4 B5 1.818(6) . ? 
B5 B10 1.758(6) . ? 
B5 B9 1.781(6) . ? 
B6 B7 1.759(6) . ? 
B6 B10 1.761(7) . ? 
B6 B11 1.764(7) . ? 
B7 B8 1.756(7) . ? 
B7 B11 1.763(8) . ? 
B8 B11 1.758(6) . ? 
B8 B9 1.760(7) . ? 
B9 B10 1.762(6) . ?
B9 B11 1.767(7) . ? 
B10 B11 1.773(7) . ? 
C2 O2 1.140(5) . y 
C3 O3 1.157(5) . y 
C4 O4 1.140(5) . y 
N1 H1A 0.77(4) . y 
N1 C5 1.335(5) . y 
C5 N2 1.287(5) . y 
C5 C6 1.498(5) . y 
N2 H2A 0.80(4) . y 
P1 N3 1.575(3) . ? 
P1 C31 1.799(4) . ? 
P1 C21 1.799(4) . ? 
P1 C11 1.802(4) . ? 
C11 C16 1.387(5) . ? 
C11 C12 1.392(5) . ? 
C12 C13 1.382(6) . ? 
C13 C14 1.372(7) . ? 
C14 C15 1.369(7) . ? 
C15 C16 1.380(6) . ? 
C21 C26 1.380(5) . ? 
C21 C22 1.392(5) . ? 
C22 C23 1.381(6) . ? 
C23 C24 1.357(6) . ? 
C24 C25 1.371(6) . ? 
C25 C26 1.384(6) . ?
C31 C32 1.377(6) . ? 
C31 C36 1.380(6) . ? 
C32 C33 1.375(6) . ? 
C33 C34 1.349(7) . ? 
C34 C35 1.359(7) . ? 
C35 C36 1.377(6) . ? 
N3 P2 1.577(3) . ? 
P2 C51 1.800(4) . ? 
P2 C61 1.800(4) . ? 
P2 C41 1.803(4) . ? 
C41 C42 1.374(5) . ? 
C41 C46 1.389(5) . ? 
C42 C43 1.380(6) . ? 
C43 C44 1.357(6) . ?
C44 C45 1.362(6) . ? 
C45 C46 1.375(6) . ? 
C51 C52 1.374(6) . ? 
C51 C56 1.385(6) . ? 
C52 C53 1.383(6) . ? 
C53 C54 1.359(8) . ? 
C54 C55 1.364(8) . ? 
C55 C56 1.376(6) . ? 
C61 C66 1.378(5) . ? 
C61 C62 1.389(5) . ? 
C62 C63 1.381(6) . ? 
C63 C64 1.368(6) . ? 
C64 C65 1.365(7) . ? 
C65 C66 1.373(6) . ? 
C90 Cl1 1.641(16) . ? 
C90 Cl1 1.765(17) 5_545 ? 
Cl1 C90 1.765(17) 5_545 ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag
C3 Mo C2 79.05(19) . . y 
C3 Mo C4 75.78(18) . . y 
C2 Mo C4 119.54(17) . . y 
C3 Mo N2 138.77(15) . . y 
C2 Mo N2 82.85(15) . . y 
C4 Mo N2 81.67(15) . . y 
C3 Mo B4 79.30(17) . . y 
C2 Mo B4 135.27(17) . . y 
C4 Mo B4 91.99(17) . . y 
N2 Mo B4 136.11(14) . . y 
C3 Mo B3 78.68(17) . . y 
C2 Mo B3 91.57(18) . . y 
C4 Mo B3 134.16(17) . . y 
N2 Mo B3 138.84(15) . . y
B4 Mo B3 45.86(16) . . ? 
C3 Mo B5 120.31(17) . . y 
C2 Mo B5 153.84(17) . . y 
C4 Mo B5 84.19(17) . . y 
N2 Mo B5 90.62(14) . . y 
B4 Mo B5 45.48(15) . . ? 
B3 Mo B5 76.77(17) . . ? 
C3 Mo C1 149.45(15) . . y 
C2 Mo C1 112.08(15) . . y 
C4 Mo C1 117.38(16) . . y 
N2 Mo C1 71.78(12) . . y 
B4 Mo C1 73.08(14) . . ? 
B3 Mo C1 72.83(14) . . ? 
B5 Mo C1 42.26(14) . . ? 
C3 Mo B2 118.65(17) . . y 
C2 Mo B2 80.54(17) . . y 
C4 Mo B2 158.43(17) . . y 
N2 Mo B2 94.10(14) . . y 
B4 Mo B2 76.36(16) . . ? 
B3 Mo B2 44.88(16) . . ? 
B5 Mo B2 74.67(16) . . ? 
C1 Mo B2 42.08(14) . . ? 
N1 C1 B6 113.6(3) . . y 
N1 C1 B10 113.9(3) . . y 
B6 C1 B10 62.7(3) . . ? 
N1 C1 B2 119.0(3) . . y
B6 C1 B2 62.4(3) . . ? 
B10 C1 B2 114.3(3) . . ? 
N1 C1 B5 119.7(3) . . y 
B6 C1 B5 114.1(3) . . ? 
B10 C1 B5 62.1(2) . . ? 
B2 C1 B5 114.7(3) . . ? 
N1 C1 Mo 107.5(2) . . y 
B6 C1 Mo 127.0(2) . . ? 
B10 C1 Mo 126.3(2) . . ? 
B2 C1 Mo 69.08(19) . . ? 
B5 C1 Mo 68.42(18) . . ? 
C1 B2 B6 58.2(2) . . ? 
C1 B2 B7 104.2(3) . . ? 
B6 B2 B7 59.5(3) . . ?
C1 B2 B3 106.0(3) . . ? 
B6 B2 B3 107.8(3) . . ? 
B7 B2 B3 59.6(3) . . ? 
C1 B2 Mo 68.83(19) . . ? 
B6 B2 Mo 123.0(3) . . ? 
B7 B2 Mo 121.4(3) . . ? 
B3 B2 Mo 66.8(2) . . ? 
B8 B3 B7 58.9(3) . . ? 
B8 B3 B2 105.8(3) . . ? 
B7 B3 B2 59.4(3) . . ? 
B8 B3 B4 59.4(3) . . ? 
B7 B3 B4 106.6(3) . . ? 
B2 B3 B4 106.6(3) . . ? 
B8 B3 Mo 120.8(3) . . ? 
B7 B3 Mo 122.5(3) . . ? 
B2 B3 Mo 68.4(2) . . ? 
B4 B3 Mo 66.4(2) . . ? 
B9 B4 B8 59.0(3) . . ? 
B9 B4 B5 59.3(2) . . ? 
B8 B4 B5 105.9(3) . . ? 
B9 B4 B3 106.7(3) . . ? 
B8 B4 B3 59.0(3) . . ? 
B5 B4 B3 107.2(3) . . ? 
B9 B4 Mo 122.7(3) . . ? 
B8 B4 Mo 121.8(3) . . ? 
B5 B4 Mo 68.23(19) . . ?
B3 B4 Mo 67.8(2) . . ? 
C1 B5 B10 58.5(2) . . ? 
C1 B5 B9 104.1(3) . . ? 
B10 B5 B9 59.7(3) . . ? 
C1 B5 B4 105.4(3) . . ? 
B10 B5 B4 107.8(3) . . ? 
B9 B5 B4 59.4(3) . . ? 
C1 B5 Mo 69.32(19) . . ? 
B10 B5 Mo 123.9(3) . . ? 
B9 B5 Mo 121.1(3) . . ? 
B4 B5 Mo 66.3(2) . . ? 
C1 B6 B7 106.1(3) . . ? 
C1 B6 B10 58.8(2) . . ? 
B7 B6 B10 108.4(3) . . ?
C1 B6 B2 59.4(2) . . ? 
B7 B6 B2 60.8(3) . . ? 
B10 B6 B2 108.7(3) . . ? 
C1 B6 B11 105.9(3) . . ? 
B7 B6 B11 60.0(3) . . ? 
B10 B6 B11 60.4(3) . . ? 
B2 B6 B11 109.2(3) . . ? 
B8 B7 B6 107.6(4) . . ? 
B8 B7 B11 59.9(3) . . ? 
B6 B7 B11 60.1(3) . . ? 
B8 B7 B2 108.2(3) . . ? 
B6 B7 B2 59.7(3) . . ? 
B11 B7 B2 108.4(3) . . ? 
B8 B7 B3 60.4(3) . . ? 
B6 B7 B3 109.1(3) . . ? 
B11 B7 B3 109.4(4) . . ? 
B2 B7 B3 61.0(3) . . ? 
B7 B8 B11 60.2(3) . . ? 
B7 B8 B9 108.4(3) . . ? 
B11 B8 B9 60.3(3) . . ? 
B7 B8 B3 60.7(3) . . ? 
B11 B8 B3 109.9(3) . . ? 
B9 B8 B3 109.8(3) . . ? 
B7 B8 B4 109.8(3) . . ? 
B11 B8 B4 109.6(3) . . ? 
B9 B8 B4 60.3(3) . . ?
B3 B8 B4 61.6(3) . . ? 
B8 B9 B10 107.9(4) . . ? 
B8 B9 B11 59.8(3) . . ? 
B10 B9 B11 60.3(3) . . ? 
B8 B9 B5 108.8(3) . . ? 
B10 B9 B5 59.5(2) . . ? 
B11 B9 B5 108.4(3) . . ? 
B8 B9 B4 60.6(3) . . ? 
B10 B9 B4 109.3(3) . . ? 
B11 B9 B4 109.5(4) . . ? 
B5 B9 B4 61.3(2) . . ? 
C1 B10 B5 59.4(2) . . ? 
C1 B10 B6 58.5(2) . . ? 
B5 B10 B6 108.5(3) . . ?
C1 B10 B9 105.6(3) . . ? 
B5 B10 B9 60.8(3) . . ? 
B6 B10 B9 107.7(4) . . ? 
C1 B10 B11 105.3(3) . . ? 
B5 B10 B11 109.2(3) . . ? 
B6 B10 B11 59.9(3) . . ? 
B9 B10 B11 60.0(3) . . ? 
B8 B11 B7 59.8(3) . . ? 
B8 B11 B6 107.3(4) . . ? 
B7 B11 B6 59.8(3) . . ? 
B8 B11 B9 59.9(3) . . ? 
B7 B11 B9 107.8(3) . . ? 
B6 B11 B9 107.3(3) . . ? 
B8 B11 B10 107.5(3) . . ? 
B7 B11 B10 107.7(3) . . ? 
B6 B11 B10 59.7(3) . . ? 
B9 B11 B10 59.7(3) . . ? 
O2 C2 Mo 173.9(4) . . y 
O3 C3 Mo 179.0(4) . . y 
O4 C4 Mo 175.4(4) . . y 
H1A N1 C5 119(3) . . y 
H1A N1 C1 120(3) . . y 
C5 N1 C1 121.0(3) . . y 
N2 C5 N1 117.9(3) . . y 
N2 C5 C6 124.4(3) . . y 
N1 C5 C6 117.7(3) . . y
H2A N2 C5 112(3) . . y 
H2A N2 Mo 127(3) . . y 
C5 N2 Mo 121.6(3) . . y 
N3 P1 C31 106.75(18) . . ? 
N3 P1 C21 114.94(19) . . ? 
C31 P1 C21 107.00(19) . . ? 
N3 P1 C11 112.23(19) . . ? 
C31 P1 C11 109.45(19) . . ? 
C21 P1 C11 106.29(18) . . ? 
C16 C11 C12 118.9(4) . . ? 
C16 C11 P1 119.7(3) . . ? 
C12 C11 P1 121.4(3) . . ? 
C13 C12 C11 120.6(4) . . ? 
C14 C13 C12 119.7(5) . . ?
C15 C14 C13 120.3(5) . . ? 
C14 C15 C16 120.7(5) . . ? 
C15 C16 C11 119.8(4) . . ? 
C26 C21 C22 118.3(4) . . ? 
C26 C21 P1 120.4(3) . . ? 
C22 C21 P1 121.2(3) . . ? 
C23 C22 C21 120.8(4) . . ? 
C24 C23 C22 119.9(4) . . ? 
C23 C24 C25 120.5(4) . . ? 
C24 C25 C26 120.0(4) . . ? 
C21 C26 C25 120.5(4) . . ? 
C32 C31 C36 118.2(4) . . ? 
C32 C31 P1 122.2(3) . . ? 
C36 C31 P1 119.5(3) . . ? 
C33 C32 C31 120.5(5) . . ? 
C34 C33 C32 120.8(5) . . ? 
C33 C34 C35 119.6(5) . . ? 
C34 C35 C36 120.6(5) . . ? 
C35 C36 C31 120.3(5) . . ? 
P1 N3 P2 144.1(2) . . ? 
N3 P2 C51 114.80(18) . . ? 
N3 P2 C61 112.25(18) . . ? 
C51 P2 C61 107.71(19) . . ? 
N3 P2 C41 107.25(18) . . ? 
C51 P2 C41 107.90(18) . . ? 
C61 P2 C41 106.54(18) . . ?
C42 C41 C46 118.8(4) . . ? 
C42 C41 P2 121.0(3) . . ? 
C46 C41 P2 120.2(3) . . ? 
C41 C42 C43 120.3(4) . . ? 
C44 C43 C42 120.3(4) . . ? 
C43 C44 C45 120.3(4) . . ? 
C44 C45 C46 120.2(4) . . ? 
C45 C46 C41 120.1(4) . . ? 
C52 C51 C56 119.3(4) . . ? 
C52 C51 P2 121.1(3) . . ? 
C56 C51 P2 119.5(3) . . ? 
C51 C52 C53 119.6(5) . . ? 
C54 C53 C52 120.6(5) . . ? 
C53 C54 C55 120.3(5) . . ?
C54 C55 C56 119.8(5) . . ? 
C55 C56 C51 120.4(5) . . ? 
C66 C61 C62 118.2(4) . . ? 
C66 C61 P2 119.2(3) . . ? 
C62 C61 P2 122.4(3) . . ? 
C63 C62 C61 121.1(4) . . ? 
C64 C63 C62 119.1(5) . . ? 
C65 C64 C63 120.6(5) . . ? 
C64 C65 C66 120.4(4) . . ? 
C65 C66 C61 120.6(4) . . ? 
Cl1 C90 Cl1 106.7(12) . 5_545 ? 
C90 Cl1 C90 73.3(12) . 5_545 ? 

_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              25.07 
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    0.406 
_refine_diff_density_min   -0.442 
_refine_diff_density_rms    0.068 

#===END

data_4b

_database_code_CSD	176998


_audit_creation_method            SHELXL-97 
_chemical_name_systematic
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C18.50 H44 B10 Cl I Mo N5 O0.50' 
_chemical_formula_weight          710.98 

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' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'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' 
'I'  'I'  -0.4742   1.8119 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    P212121 

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

_cell_length_a                    9.9624(10) 
_cell_length_b                    19.5906(17) 
_cell_length_c                    34.329(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      6699.9(11) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     418 
_cell_measurement_theta_min       5
_cell_measurement_theta_max       25

_exptl_crystal_description        plates 
_exptl_crystal_colour             yellow-green 
_exptl_crystal_size_max           0.65
_exptl_crystal_size_mid           0.50
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.410 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2848 
_exptl_absorpt_coefficient_mu     1.412 
_exptl_absorpt_correction_type    'empirical, SADABS'
_exptl_absorpt_correction_T_min   0.3994
_exptl_absorpt_correction_T_max   0.7540 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Siemens SMART CCD area detector'
_diffrn_measurement_method        '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean  60 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             41803 
_diffrn_reflns_av_R_equivalents   0.0408 
_diffrn_reflns_av_sigmaI/netI     0.0562 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -25 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -44
_diffrn_reflns_limit_l_max        43 
_diffrn_reflns_theta_min          1.58 
_diffrn_reflns_theta_max          27.49 
_reflns_number_total              15318 
_reflns_number_gt                 12563 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'SMART (Siemens, 1995)'
_computing_cell_refinement        'SAINT (Siemens, 1995)'
_computing_data_reduction         'SAINT (Siemens, 1995)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL (Siemens, 1995)'
_computing_publication_material   'SHELXTL (Siemens, 1995)'

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

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+7.4500P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.06(2) 
_refine_ls_number_reflns          15318
_refine_ls_number_parameters      681 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0607 
_refine_ls_R_factor_gt            0.0458 
_refine_ls_wR_factor_ref          0.1074 
_refine_ls_wR_factor_gt           0.1025 
_refine_ls_goodness_of_fit_ref    1.019 
_refine_ls_restrained_S_all       1.019 
_refine_ls_shift/su_max           0.005 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Mo1 Mo 1.01113(4) 0.13137(2) 0.871384(13) 0.01903(10) Uani 1 d . . . 
C1 C 0.9424(5) 0.0122(3) 0.85867(15) 0.0210(11) Uani 1 d . . .
B2 B 0.9859(7) 0.0521(3) 0.81721(18) 0.0242(13) Uani 1 d . . . 
H2 H 0.9119 0.0764 0.7969 0.029 Uiso 1 calc R . . 
B3 B 1.1571(6) 0.0834(3) 0.82424(18) 0.0235(13) Uani 1 d . . . 
H3 H 1.2006 0.1275 0.8078 0.028 Uiso 1 calc R . . 
B4 B 1.2032(6) 0.0613(3) 0.87391(19) 0.0243(13) Uani 1 d . . . 
H4 H 1.2793 0.0908 0.8911 0.029 Uiso 1 calc R . . 
B5 B 1.0583(6) 0.0186(3) 0.89524(18) 0.0207(12) Uani 1 d . . . 
H5 H 1.0323 0.0208 0.9270 0.025 Uiso 1 calc R . . 
B6 B 0.9870(7) -0.0379(3) 0.82123(18) 0.0263(13) Uani 1 d . . . 
H6 H 0.9161 -0.0704 0.8040 0.032 Uiso 1 calc R . . 
B7 B 1.1253(7) 0.0044(3) 0.79937(18) 0.0270(14) Uani 1 d . . . 
H7 H 1.1465 0.0000 0.7674 0.032 Uiso 1 calc R . . 
B8 B 1.2552(7) 0.0079(3) 0.83476(18) 0.0269(14) Uani 1 d . . . 
H8 H 1.3637 0.0050 0.8263 0.032 Uiso 1 calc R . .
B9 B 1.1956(7) -0.0300(3) 0.8780(2) 0.0295(15) Uani 1 d . . . 
H9 H 1.2635 -0.0576 0.8987 0.035 Uiso 1 calc R . . 
B10 B 1.0324(7) -0.0584(3) 0.8696(2) 0.0309(14) Uani 1 d . . . 
H10 H 0.9911 -0.1047 0.8846 0.037 Uiso 1 calc R . . 
B11 B 1.1534(7) -0.0649(3) 0.83236(19) 0.0282(14) Uani 1 d . . . 
H11 H 1.1939 -0.1152 0.8223 0.034 Uiso 1 calc R . . 
N1 N 0.8013(5) 0.0064(2) 0.86980(15) 0.0300(11) Uani 1 d . . . 
H1A H 0.7595 -0.0328 0.8666 0.036 Uiso 1 calc R . . 
C2 C 0.7357(6) 0.0583(3) 0.88451(15) 0.0254(12) Uani 1 d . . . 
C3 C 0.5920(6) 0.0482(4) 0.8963(2) 0.0442(16) Uani 1 d . . . 
H3B H 0.5653 0.0010 0.8909 0.066 Uiso 1 calc R . . 
H3C H 0.5347 0.0794 0.8814 0.066 Uiso 1 calc R . . 
H3D H 0.5821 0.0577 0.9241 0.066 Uiso 1 calc R . . 
N2 N 0.8011(5) 0.1158(3) 0.88802(14) 0.0300(11) Uani 1 d . . . 
H2B H 0.7574 0.1509 0.8978 0.036 Uiso 1 calc R . . 
I1 I 0.92981(4) 0.266230(19) 0.898277(12) 0.03796(11) Uani 1 d . . . 
C10 C 0.9420(5) 0.1835(3) 0.82110(14) 0.0216(11) Uani 1 d . . . 
N10 N 0.9187(5) 0.2157(2) 0.79408(13) 0.0313(11) Uani 1 d . . . 
C11 C 0.9013(6) 0.2631(3) 0.76173(15) 0.0321(13) Uani 1 d . . . 
C12 C 1.0200(8) 0.3114(4) 0.7621(2) 0.0543(19) Uani 1 d . . . 
H12A H 1.1030 0.2856 0.7578 0.082 Uiso 1 calc R . . 
H12B H 1.0246 0.3347 0.7873 0.082 Uiso 1 calc R . . 
H12C H 1.0094 0.3453 0.7413 0.082 Uiso 1 calc R . . 
C13 C 0.8975(8) 0.2200(4) 0.72413(17) 0.0466(18) Uani 1 d . . . 
H13A H 0.8196 0.1895 0.7248 0.070 Uiso 1 calc R . . 
H13B H 0.9799 0.1929 0.7222 0.070 Uiso 1 calc R . .
H13C H 0.8905 0.2504 0.7015 0.070 Uiso 1 calc R . . 
C14 C 0.7676(7) 0.3004(4) 0.7682(2) 0.0483(19) Uani 1 d . . . 
H14A H 0.6939 0.2673 0.7677 0.072 Uiso 1 calc R . . 
H14B H 0.7544 0.3341 0.7475 0.072 Uiso 1 calc R . . 
H14C H 0.7692 0.3235 0.7935 0.072 Uiso 1 calc R . . 
C20 C 1.1772(6) 0.1941(3) 0.86509(15) 0.0277(13) Uani 1 d . . . 
N20 N 1.2710(5) 0.2283(3) 0.86179(15) 0.0346(12) Uani 1 d . . . 
C21 C 1.3896(8) 0.2702(4) 0.8561(2) 0.0497(19) Uani 1 d . . . 
C22 C 1.487(2) 0.2232(13) 0.8337(9) 0.217(15) Uani 0.70 d P A 1 
H22A H 1.5072 0.1829 0.8496 0.326 Uiso 0.70 calc PR A 1 
H22B H 1.5702 0.2480 0.8282 0.326 Uiso 0.70 calc PR A 1 
H22C H 1.4453 0.2089 0.8092 0.326 Uiso 0.70 calc PR A 1 
C23 C 1.362(2) 0.3275(10) 0.8322(5) 0.147(10) Uani 0.70 d P A 1 
H23A H 1.3175 0.3122 0.8082 0.221 Uiso 0.70 calc PR A 1
H23B H 1.4462 0.3505 0.8255 0.221 Uiso 0.70 calc PR A 1 
H23C H 1.3031 0.3592 0.8461 0.221 Uiso 0.70 calc PR A 1 
C24 C 1.455(2) 0.2824(11) 0.8943(5) 0.152(10) Uani 0.70 d P A 1 
H24A H 1.4703 0.2386 0.9074 0.228 Uiso 0.70 calc PR A 1 
H24B H 1.3978 0.3113 0.9104 0.228 Uiso 0.70 calc PR A 1 
H24C H 1.5419 0.3052 0.8901 0.228 Uiso 0.70 calc PR A 1 
C22B C 1.391(3) 0.2817(12) 0.8117(7) 0.043(3) Uani 0.30 d P A 2 
H22D H 1.4080 0.2382 0.7984 0.064 Uiso 0.30 calc PR A 2 
H22E H 1.4624 0.3142 0.8050 0.064 Uiso 0.30 calc PR A 2 
H22F H 1.3043 0.3000 0.8033 0.064 Uiso 0.30 calc PR A 2 
C23B C 1.363(2) 0.3374(11) 0.8760(7) 0.043(3) Uani 0.30 d P A 2 
H23D H 1.3613 0.3307 0.9043 0.064 Uiso 0.30 calc PR A 2 
H23E H 1.2761 0.3554 0.8673 0.064 Uiso 0.30 calc PR A 2 
H23F H 1.4341 0.3699 0.8692 0.064 Uiso 0.30 calc PR A 2 
C24B C 1.516(3) 0.2292(11) 0.8705(7) 0.043(3) Uani 0.30 d P A 2 
H24D H 1.5246 0.1872 0.8552 0.064 Uiso 0.30 calc PR A 2 
H24E H 1.5049 0.2177 0.8981 0.064 Uiso 0.30 calc PR A 2 
H24F H 1.5964 0.2572 0.8671 0.064 Uiso 0.30 calc PR A 2 
C30 C 1.0667(6) 0.1354(3) 0.93038(16) 0.0302(13) Uani 1 d . . . 
N30 N 1.1136(5) 0.1420(3) 0.96117(13) 0.0330(12) Uani 1 d . . . 
C31 C 1.1858(7) 0.1584(4) 0.99665(17) 0.0434(17) Uani 1 d . . . 
C32 C 1.1234(13) 0.1292(9) 1.0303(2) 0.168(8) Uani 1 d . . . 
H32A H 1.1256 0.0793 1.0283 0.253 Uiso 1 calc R . . 
H32B H 1.0300 0.1447 1.0319 0.253 Uiso 1 calc R . . 
H32C H 1.1720 0.1436 1.0537 0.253 Uiso 1 calc R . . 
C33 C 1.180(2) 0.2326(6) 1.0011(4) 0.173(9) Uani 1 d . . .
H33A H 1.2218 0.2545 0.9785 0.259 Uiso 1 calc R . . 
H33B H 1.2276 0.2460 1.0249 0.259 Uiso 1 calc R . . 
H33C H 1.0858 0.2471 1.0030 0.259 Uiso 1 calc R . . 
C34 C 1.3300(10) 0.1378(7) 0.9899(3) 0.108(4) Uani 1 d . . . 
H34A H 1.3638 0.1601 0.9663 0.162 Uiso 1 calc R . . 
H34B H 1.3353 0.0881 0.9868 0.162 Uiso 1 calc R . . 
H34C H 1.3846 0.1517 1.0123 0.162 Uiso 1 calc R . . 
Mo2 Mo 1.47591(5) 0.15350(2) 0.627125(13) 0.02137(10) Uani 1 d . . . 
C1A C 1.5557(6) 0.2709(3) 0.64104(16) 0.0257(12) Uani 1 d . . . 
B2A B 1.4411(7) 0.2693(3) 0.6038(2) 0.0283(14) Uani 1 d . . . 
H2A H 1.4694 0.2678 0.5722 0.034 Uiso 1 calc R . . 
B3A B 1.2901(6) 0.2295(4) 0.62351(19) 0.0270(13) Uani 1 d . . . 
H3A H 1.2131 0.2024 0.6054 0.032 Uiso 1 calc R . . 
B4A B 1.3284(7) 0.2052(3) 0.67331(18) 0.0270(14) Uani 1 d . . .
H4A H 1.2784 0.1624 0.6893 0.032 Uiso 1 calc R . . 
B5A B 1.5045(7) 0.2307(3) 0.68173(17) 0.0287(14) Uani 1 d . . . 
H5A H 1.5745 0.2037 0.7021 0.034 Uiso 1 calc R . . 
B6A B 1.4746(7) 0.3453(3) 0.63056(18) 0.0264(13) Uani 1 d . . . 
H6A H 1.5229 0.3911 0.6169 0.032 Uiso 1 calc R . . 
B7A B 1.3072(7) 0.3198(4) 0.6198(2) 0.0312(16) Uani 1 d . . . 
H7A H 1.2445 0.3493 0.5986 0.037 Uiso 1 calc R . . 
B8A B 1.2383(7) 0.2819(4) 0.6624(2) 0.0297(15) Uani 1 d . . . 
H8A H 1.1293 0.2869 0.6699 0.036 Uiso 1 calc R . . 
B9A B 1.3665(7) 0.2826(3) 0.69857(19) 0.0294(15) Uani 1 d . . . 
H9A H 1.3429 0.2873 0.7304 0.035 Uiso 1 calc R . . 
B10A B 1.5092(7) 0.3218(3) 0.67854(19) 0.0298(14) Uani 1 d . . . 
H10A H 1.5800 0.3524 0.6968 0.036 Uiso 1 calc R . . 
B11A B 1.3493(7) 0.3515(3) 0.6665(2) 0.0324(15) Uani 1 d . . . 
H11A H 1.3121 0.4023 0.6768 0.039 Uiso 1 calc R . . 
N1A N 1.6965(5) 0.2732(3) 0.63212(14) 0.0296(11) Uani 1 d . . . 
H1AA H 1.7416 0.3112 0.6361 0.036 Uiso 1 calc R . . 
C2A C 1.7600(6) 0.2189(3) 0.61791(15) 0.0250(12) Uani 1 d . . . 
C3A C 1.9087(6) 0.2243(3) 0.61056(19) 0.0393(15) Uani 1 d . . . 
H3AA H 1.9395 0.2703 0.6172 0.059 Uiso 1 calc R . . 
H3AB H 1.9271 0.2151 0.5830 0.059 Uiso 1 calc R . . 
H3AC H 1.9562 0.1908 0.6267 0.059 Uiso 1 calc R . . 
N2A N 1.6889(5) 0.1651(3) 0.61220(13) 0.0284(11) Uani 1 d . . . 
H2AA H 1.7290 0.1298 0.6014 0.034 Uiso 1 calc R . . 
I2 I 1.54924(5) 0.01793(2) 0.599839(13) 0.04531(12) Uani 1 d . . . 
C10A C 1.4259(6) 0.1536(3) 0.56706(16) 0.0310(13) Uani 1 d . . .
N10A N 1.3846(6) 0.1512(3) 0.53654(14) 0.0417(14) Uani 1 d . . . 
C11A C 1.3147(11) 0.1540(6) 0.4990(2) 0.076(3) Uani 1 d . . . 
C12A C 1.4114(15) 0.1417(5) 0.4677(2) 0.117(5) Uani 1 d . . . 
H12D H 1.4821 0.1764 0.4687 0.175 Uiso 1 calc R . . 
H12E H 1.3654 0.1442 0.4425 0.175 Uiso 1 calc R . . 
H12F H 1.4513 0.0964 0.4708 0.175 Uiso 1 calc R . . 
C13A C 1.206(2) 0.1067(13) 0.5010(4) 0.35(2) Uani 1 d . . . 
H13D H 1.1473 0.1188 0.5228 0.524 Uiso 1 calc R . . 
H13E H 1.2417 0.0606 0.5050 0.524 Uiso 1 calc R . . 
H13F H 1.1552 0.1083 0.4766 0.524 Uiso 1 calc R . . 
C14A C 1.270(2) 0.2253(11) 0.4947(4) 0.210(12) Uani 1 d . . . 
H14D H 1.3484 0.2554 0.4936 0.315 Uiso 1 calc R . . 
H14E H 1.2138 0.2379 0.5170 0.315 Uiso 1 calc R . . 
H14F H 1.2179 0.2299 0.4706 0.315 Uiso 1 calc R . .
C20A C 1.3041(7) 0.0932(3) 0.63178(18) 0.0344(14) Uani 1 d . . . 
N20A N 1.2104(6) 0.0590(3) 0.63389(16) 0.0380(13) Uani 1 d . . . 
C21A C 1.1006(8) 0.0111(4) 0.6374(2) 0.0495(19) Uani 1 d . . . 
C22A C 1.1600(14) -0.0511(5) 0.6571(4) 0.126(5) Uani 1 d . . . 
H22G H 1.1922 -0.0386 0.6831 0.189 Uiso 1 calc R . . 
H22H H 1.2351 -0.0684 0.6415 0.189 Uiso 1 calc R . . 
H22I H 1.0911 -0.0866 0.6594 0.189 Uiso 1 calc R . . 
C23A C 0.9952(13) 0.0417(7) 0.6635(5) 0.160(7) Uani 1 d . . . 
H23G H 1.0352 0.0529 0.6888 0.240 Uiso 1 calc R . . 
H23H H 0.9222 0.0089 0.6673 0.240 Uiso 1 calc R . . 
H23I H 0.9597 0.0834 0.6515 0.240 Uiso 1 calc R . . 
C24A C 1.0513(14) -0.0083(7) 0.5976(3) 0.152(7) Uani 1 d . . . 
H24G H 1.1254 -0.0278 0.5825 0.228 Uiso 1 calc R . . 
H24H H 1.0170 0.0323 0.5843 0.228 Uiso 1 calc R . . 
H24I H 0.9792 -0.0421 0.6000 0.228 Uiso 1 calc R . . 
C30A C 1.5372(6) 0.0996(3) 0.67793(16) 0.0297(13) Uani 1 d . . . 
N30A N 1.5639(5) 0.0668(2) 0.70429(13) 0.0313(11) Uani 1 d . . . 
C31A C 1.5876(6) 0.0229(3) 0.73815(15) 0.0311(13) Uani 1 d . . . 
C32A C 1.4725(8) -0.0288(3) 0.7391(2) 0.0474(17) Uani 1 d . . . 
H32D H 1.4742 -0.0562 0.7152 0.071 Uiso 1 calc R . . 
H32E H 1.3867 -0.0045 0.7409 0.071 Uiso 1 calc R . . 
H32F H 1.4829 -0.0587 0.7617 0.071 Uiso 1 calc R . . 
C33A C 1.7213(8) -0.0126(4) 0.7320(2) 0.0503(19) Uani 1 d . . . 
H33D H 1.7170 -0.0405 0.7083 0.075 Uiso 1 calc R . . 
H33E H 1.7409 -0.0418 0.7544 0.075 Uiso 1 calc R . . 
H33F H 1.7923 0.0217 0.7292 0.075 Uiso 1 calc R . .
C34A C 1.5896(8) 0.0664(4) 0.77412(17) 0.0452(17) Uani 1 d . . . 
H34D H 1.5022 0.0887 0.7773 0.068 Uiso 1 calc R . . 
H34E H 1.6597 0.1012 0.7716 0.068 Uiso 1 calc R . . 
H34F H 1.6083 0.0378 0.7969 0.068 Uiso 1 calc R . . 
Cl1 Cl 1.8251(8) 0.0640(4) 0.4945(2) 0.231(2) Uani 1 d . . . 
Cl2 Cl 1.7839(8) -0.0786(4) 0.5059(2) 0.231(2) Uani 1 d . . . 
C100 C 1.7109(14) -0.0080(9) 0.4931(3) 0.128(6) Uani 1 d . . . 
H10B H 1.6344 0.0010 0.5108 0.154 Uiso 1 calc R . . 
H10C H 1.6749 -0.0130 0.4664 0.154 Uiso 1 calc R . . 
O1 O 1.2357(15) 0.1417(8) 0.7814(4) 0.094(3) Uani 0.50 d P . . 
O1A O 1.2390(15) 0.1451(8) 0.7148(4) 0.094(3) Uani 0.50 d P . . 

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 0.0203(2) 0.0196(2) 0.01719(19) -0.00018(17) -0.00106(18) -0.00038(16) 
C1 0.013(3) 0.022(3) 0.028(3) 0.005(2) 0.001(2) 0.003(2) 
B2 0.024(3) 0.018(3) 0.030(3) -0.006(2) -0.004(3) 0.004(3) 
B3 0.024(3) 0.025(3) 0.021(3) -0.001(2) 0.000(2) 0.002(3) 
B4 0.021(3) 0.031(3) 0.021(3) 0.003(3) -0.004(3) -0.001(2) 
B5 0.020(3) 0.017(3) 0.025(3) -0.001(2) 0.001(2) -0.001(2) 
B6 0.028(3) 0.022(3) 0.028(3) -0.005(2) 0.002(3) 0.003(3) 
B7 0.029(3) 0.032(3) 0.020(3) -0.004(3) -0.002(3) 0.005(3) 
B8 0.027(3) 0.032(4) 0.022(3) -0.002(3) 0.004(3) 0.001(3) 
B9 0.029(4) 0.027(3) 0.033(4) 0.006(3) 0.006(3) 0.006(3) 
B10 0.025(3) 0.025(3) 0.043(4) -0.001(3) 0.003(3) 0.002(3) 
B11 0.027(4) 0.030(4) 0.027(3) -0.003(3) 0.001(3) 0.006(3) 
N1 0.023(2) 0.026(3) 0.040(3) -0.007(2) 0.003(2) -0.0084(19) 
C2 0.021(3) 0.034(3) 0.021(3) 0.000(2) 0.003(2) 0.002(2) 
C3 0.022(3) 0.055(4) 0.055(4) -0.010(4) 0.005(3) -0.002(3) 
N2 0.025(3) 0.029(3) 0.037(3) -0.009(2) 0.002(2) 0.003(2) 
I1 0.0518(3) 0.02454(19) 0.0375(2) -0.00703(17) 0.0045(2) 0.00456(18) 
C10 0.026(3) 0.024(3) 0.015(2) 0.002(2) -0.005(2) -0.004(2) 
N10 0.038(3) 0.034(3) 0.022(2) -0.001(2) -0.002(2) 0.008(2) 
C11 0.042(4) 0.034(3) 0.021(3) 0.006(2) -0.005(2) 0.006(3)
C12 0.062(5) 0.055(4) 0.047(4) 0.010(3) 0.010(4) -0.019(4) 
C13 0.052(4) 0.064(5) 0.025(3) -0.003(3) 0.003(3) 0.009(4) 
C14 0.044(4) 0.062(5) 0.039(4) 0.006(4) -0.005(3) 0.019(4) 
C20 0.036(3) 0.028(3) 0.019(3) 0.000(2) -0.003(2) 0.005(3) 
N20 0.037(3) 0.029(3) 0.038(3) 0.000(2) 0.001(2) -0.008(2) 
C21 0.044(4) 0.053(4) 0.052(4) 0.020(4) -0.010(3) -0.032(4) 
C22 0.072(14) 0.20(3) 0.38(4) 0.05(3) 0.09(2) -0.057(16) 
C23 0.18(2) 0.137(15) 0.130(15) 0.113(13) -0.075(14) -0.119(15) 
C24 0.166(19) 0.20(2) 0.092(11) 0.015(14) -0.023(13) -0.156(18) 
C22B 0.051(8) 0.029(6) 0.047(8) -0.012(6) -0.002(7) -0.012(6) 
C23B 0.051(8) 0.029(6) 0.047(8) -0.012(6) -0.002(7) -0.012(6) 
C24B 0.051(8) 0.029(6) 0.047(8) -0.012(6) -0.002(7) -0.012(6) 
C30 0.029(3) 0.032(3) 0.030(3) 0.001(2) 0.002(3) 0.002(3) 
N30 0.042(3) 0.037(3) 0.021(2) 0.000(2) -0.005(2) -0.003(2)
C31 0.044(4) 0.067(5) 0.019(3) -0.004(3) -0.012(3) -0.012(4) 
C32 0.146(12) 0.34(2) 0.015(4) 0.020(8) -0.008(5) -0.126(14) 
C33 0.31(2) 0.089(9) 0.124(10) -0.051(8) -0.151(13) 0.010(12) 
C34 0.059(6) 0.190(13) 0.076(7) -0.039(8) -0.024(5) -0.001(8) 
Mo2 0.0262(2) 0.0201(2) 0.0178(2) 0.00029(18) -0.00195(19) -0.00123(17) 
C1A 0.025(3) 0.015(2) 0.037(3) 0.000(2) -0.002(2) 0.000(2) 
B2A 0.033(4) 0.019(3) 0.033(3) 0.004(3) 0.006(3) -0.010(3) 
B3A 0.020(3) 0.032(3) 0.029(3) -0.006(3) -0.001(3) -0.001(3) 
B4A 0.027(3) 0.031(3) 0.023(3) -0.002(3) -0.001(3) -0.003(3) 
B5A 0.040(4) 0.027(3) 0.020(3) -0.007(2) 0.002(3) 0.000(3) 
B6A 0.036(3) 0.015(3) 0.028(3) 0.003(3) 0.002(3) 0.006(2) 
B7A 0.031(4) 0.033(4) 0.029(4) -0.001(3) -0.003(3) 0.007(3) 
B8A 0.021(3) 0.029(4) 0.039(4) -0.005(3) 0.006(3) 0.001(3) 
B9A 0.034(4) 0.032(4) 0.023(3) -0.001(3) 0.004(3) -0.001(3) 
B10A 0.031(4) 0.027(3) 0.032(3) -0.009(3) -0.002(3) 0.004(3) 
B11A 0.039(4) 0.020(3) 0.038(4) -0.008(3) 0.000(3) -0.001(3) 
N1A 0.025(2) 0.032(3) 0.032(3) -0.007(2) -0.001(2) -0.003(2) 
C2A 0.023(3) 0.035(3) 0.016(3) 0.001(2) 0.000(2) 0.006(2) 
C3A 0.029(3) 0.041(4) 0.048(4) -0.008(3) 0.000(3) 0.002(3) 
N2A 0.032(3) 0.026(3) 0.027(2) -0.002(2) 0.004(2) 0.005(2) 
I2 0.0631(3) 0.0264(2) 0.0465(2) -0.01019(18) 0.0000(2) 0.00341(19) 
C10A 0.043(4) 0.030(3) 0.020(3) -0.001(2) 0.012(3) -0.003(3) 
N10A 0.061(4) 0.042(3) 0.022(3) -0.004(2) -0.006(2) -0.001(3) 
C11A 0.094(7) 0.105(8) 0.029(4) 0.000(5) -0.022(4) -0.014(6) 
C12A 0.233(15) 0.089(7) 0.027(4) -0.007(5) 0.010(7) 0.021(9) 
C13A 0.37(3) 0.58(5) 0.093(11) 0.127(19) -0.130(15) -0.41(4)
C14A 0.23(2) 0.33(3) 0.072(8) 0.036(12) -0.035(10) 0.20(2) 
C20A 0.050(4) 0.027(3) 0.026(3) 0.000(3) -0.005(3) -0.004(3) 
N20A 0.040(3) 0.036(3) 0.038(3) 0.001(2) -0.005(2) -0.015(3) 
C21A 0.054(5) 0.043(4) 0.051(4) 0.005(3) -0.005(3) -0.033(4) 
C22A 0.164(13) 0.048(6) 0.165(12) 0.038(7) -0.056(10) -0.044(7) 
C23A 0.103(10) 0.135(12) 0.242(18) 0.005(11) 0.107(12) -0.050(9) 
C24A 0.201(15) 0.189(13) 0.066(6) 0.034(8) -0.062(9) -0.138(12) 
C30A 0.032(3) 0.030(3) 0.027(3) -0.005(2) 0.004(2) -0.002(3) 
N30A 0.037(3) 0.034(3) 0.023(2) 0.009(2) -0.001(2) 0.005(2) 
C31A 0.036(3) 0.037(3) 0.020(3) 0.010(2) -0.003(2) 0.002(3) 
C32A 0.054(5) 0.040(4) 0.048(4) 0.010(3) 0.002(3) -0.013(3) 
C33A 0.048(4) 0.054(5) 0.048(4) 0.007(4) -0.001(3) 0.018(4) 
C34A 0.047(4) 0.063(5) 0.026(3) 0.000(3) -0.002(3) -0.008(4) 
Cl1 0.250(6) 0.194(4) 0.248(5) 0.013(4) 0.047(4) -0.005(4)
Cl2 0.250(6) 0.194(4) 0.248(5) 0.013(4) 0.047(4) -0.005(4) 
C100 0.088(9) 0.234(18) 0.063(7) 0.002(9) 0.003(6) -0.031(11) 
O1 0.105(8) 0.103(7) 0.075(6) -0.013(5) 0.004(5) 0.023(6) 
O1A 0.105(8) 0.103(7) 0.075(6) -0.013(5) 0.004(5) 0.023(6) 

_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 C20 2.073(6) . y 
Mo1 C30 2.101(6) . y 
Mo1 C10 2.121(5) . y 
Mo1 N2 2.191(5) . y 
Mo1 B4 2.356(6) . ?
Mo1 B3 2.371(6) . ? 
Mo1 B5 2.402(6) . ? 
Mo1 B2 2.436(6) . ? 
Mo1 C1 2.472(5) . ? 
Mo1 I1 2.9135(6) . y 
C1 N1 1.462(7) . ? 
C1 B6 1.677(8) . ? 
C1 B2 1.680(8) . ? 
C1 B10 1.691(8) . ? 
C1 B5 1.710(8) . ? 
B2 B6 1.768(8) . ? 
B2 B7 1.782(9) . ? 
B2 B3 1.829(9) . ? 
B3 B7 1.795(9) . ?
B3 B8 1.808(9) . ? 
B3 B4 1.818(9) . ? 
B4 B8 1.780(9) . ? 
B4 B9 1.797(9) . ? 
B4 B5 1.822(8) . ? 
B5 B10 1.767(8) . ? 
B5 B9 1.768(9) . ? 
B6 B10 1.768(9) . ? 
B6 B7 1.774(9) . ? 
B6 B11 1.781(9) . ? 
B7 B8 1.777(9) . ? 
B7 B11 1.790(9) . ? 
B8 B11 1.753(10) . ? 
B8 B9 1.764(9) . ? 
B9 B10 1.743(10) . ? 
B9 B11 1.761(10) . ? 
B10 B11 1.762(9) . ? 
N1 C2 1.311(7) . ? 
C2 N2 1.307(8) . ? 
C2 C3 1.500(8) . ? 
C10 N10 1.146(6) . ? 
N10 C11 1.457(7) . ? 
C11 C12 1.515(9) . ? 
C11 C14 1.535(9) . ? 
C11 C13 1.542(8) . ? 
C20 N20 1.155(8) . ?
N20 C21 1.452(8) . ? 
C21 C23 1.418(16) . ? 
C21 C24 1.483(16) . ? 
C21 C23B 1.51(2) . ? 
C21 C22 1.54(3) . ? 
C21 C22B 1.54(2) . ? 
C21 C24B 1.57(3) . ? 
C30 N30 1.163(7) . ? 
N30 C31 1.451(7) . ? 
C31 C32 1.431(11) . ? 
C31 C33 1.463(14) . ? 
C31 C34 1.511(13) . ? 
Mo2 C20A 2.086(7) . ? 
Mo2 C10A 2.121(6) . ?
Mo2 C30A 2.128(6) . ? 
Mo2 N2A 2.194(5) . ? 
Mo2 B3A 2.378(7) . ? 
Mo2 B4A 2.388(7) . ? 
Mo2 B5A 2.425(6) . ? 
Mo2 B2A 2.431(6) . ? 
Mo2 C1A 2.480(5) . ? 
Mo2 I2 2.9093(6) . ? 
C1A N1A 1.437(7) . ? 
C1A B5A 1.683(8) . ? 
C1A B10A 1.692(8) . ? 
C1A B6A 1.705(7) . ? 
C1A B2A 1.714(9) . ? 
B2A B7A 1.750(9) . ? 
B2A B6A 1.782(9) . ? 
B2A B3A 1.825(9) . ? 
B3A B8A 1.763(9) . ? 
B3A B7A 1.783(10) . ? 
B3A B4A 1.815(9) . ? 
B4A B9A 1.788(9) . ? 
B4A B8A 1.790(10) . ? 
B4A B5A 1.846(10) . ? 
B5A B10A 1.788(9) . ? 
B5A B9A 1.805(10) . ? 
B6A B10A 1.745(9) . ? 
B6A B11A 1.759(9) . ?
B6A B7A 1.780(10) . ? 
B7A B11A 1.769(9) . ? 
B7A B8A 1.779(10) . ? 
B8A B11A 1.760(10) . ? 
B8A B9A 1.780(10) . ? 
B9A B11A 1.751(10) . ? 
B9A B10A 1.755(10) . ? 
B10A B11A 1.746(10) . ? 
N1A C2A 1.331(7) . ? 
C2A N2A 1.285(8) . ? 
C2A C3A 1.506(8) . ? 
C10A N10A 1.127(7) . ? 
N10A C11A 1.465(9) . ? 
C11A C13A 1.424(17) . ?
C11A C12A 1.465(14) . ? 
C11A C14A 1.474(19) . ? 
C20A N20A 1.151(8) . ? 
N20A C21A 1.447(8) . ? 
C21A C24A 1.501(11) . ? 
C21A C23A 1.506(14) . ? 
C21A C22A 1.514(13) . ? 
C30A N30A 1.141(7) . ? 
N30A C31A 1.466(7) . ? 
C31A C34A 1.501(8) . ? 
C31A C33A 1.517(9) . ? 
C31A C32A 1.529(9) . ? 
Cl1 C100 1.813(15) . ? 
Cl2 C100 1.625(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 
C20 Mo1 C30 82.4(2) . . y 
C20 Mo1 C10 83.6(2) . . y
C30 Mo1 C10 148.4(2) . . y
C20 Mo1 N2 150.7(2) . . y 
C30 Mo1 N2 90.3(2) . . y 
C10 Mo1 N2 88.2(2) . . y 
C20 Mo1 B4 72.6(2) . . ? 
C30 Mo1 B4 76.9(2) . . ? 
C10 Mo1 B4 125.0(2) . . ? 
N2 Mo1 B4 133.3(2) . . ? 
C20 Mo1 B3 71.0(2) . . ? 
C30 Mo1 B3 120.8(2) . . ? 
C10 Mo1 B3 80.5(2) . . ? 
N2 Mo1 B3 135.2(2) . . ? 
B4 Mo1 B3 45.2(2) . . ? 
C20 Mo1 B5 115.1(2) . . ? 
C30 Mo1 B5 69.8(2) . . ?
C10 Mo1 B5 141.6(2) . . ? 
N2 Mo1 B5 88.30(19) . . ? 
B4 Mo1 B5 45.0(2) . . ? 
B3 Mo1 B5 75.4(2) . . ? 
C20 Mo1 B2 112.4(2) . . ? 
C30 Mo1 B2 141.9(2) . . ? 
C10 Mo1 B2 69.7(2) . . ? 
N2 Mo1 B2 90.7(2) . . ? 
B4 Mo1 B2 75.0(2) . . ? 
B3 Mo1 B2 44.7(2) . . ? 
B5 Mo1 B2 72.2(2) . . ? 
C20 Mo1 C1 139.73(19) . . ? 
C30 Mo1 C1 106.2(2) . . ? 
C10 Mo1 C1 102.79(18) . . ? 
N2 Mo1 C1 69.53(17) . . y
B4 Mo1 C1 71.4(2) . . ? 
B3 Mo1 C1 71.0(2) . . ? 
B5 Mo1 C1 41.05(18) . . ? 
B2 Mo1 C1 40.03(19) . . ? 
C20 Mo1 I1 73.56(16) . . y
C30 Mo1 I1 74.54(16) . . y 
C10 Mo1 I1 74.39(14) . . y 
N2 Mo1 I1 77.15(13) . . y 
B4 Mo1 I1 137.92(16) . . ? 
B3 Mo1 I1 138.31(16) . . ? 
B5 Mo1 I1 141.28(14) . . ?
B2 Mo1 I1 142.32(15) . . ? 
C1 Mo1 I1 146.66(12) . . ? 
N1 C1 B6 114.2(5) . . ? 
N1 C1 B2 120.4(4) . . ? 
B6 C1 B2 63.6(3) . . ? 
N1 C1 B10 112.8(4) . . ? 
B6 C1 B10 63.3(4) . . ? 
B2 C1 B10 115.6(4) . . ? 
N1 C1 B5 117.6(4) . . ? 
B6 C1 B5 115.3(4) . . ? 
B2 C1 B5 114.4(4) . . ? 
B10 C1 B5 62.6(3) . . ? 
N1 C1 Mo1 107.1(3) . . ? 
B6 C1 Mo1 127.9(3) . . ?
B2 C1 Mo1 68.8(3) . . ? 
B10 C1 Mo1 125.9(3) . . ? 
B5 C1 Mo1 67.3(2) . . ? 
C1 B2 B6 58.1(3) . . ? 
C1 B2 B7 104.4(4) . . ? 
B6 B2 B7 60.0(4) . . ? 
C1 B2 B3 106.5(4) . . ? 
B6 B2 B3 108.5(4) . . ? 
B7 B2 B3 59.6(4) . . ? 
C1 B2 Mo1 71.1(3) . . ? 
B6 B2 Mo1 125.1(4) . . ? 
B7 B2 Mo1 121.1(4) . . ? 
B3 B2 Mo1 65.7(3) . . ? 
B7 B3 B8 59.1(3) . . ? 
B7 B3 B4 106.6(4) . . ? 
B8 B3 B4 58.8(3) . . ? 
B7 B3 B2 58.9(3) . . ? 
B8 B3 B2 104.9(4) . . ? 
B4 B3 B2 106.2(4) . . ? 
B7 B3 Mo1 123.9(4) . . ? 
B8 B3 Mo1 121.3(4) . . ? 
B4 B3 Mo1 67.0(3) . . ? 
B2 B3 Mo1 69.6(3) . . ? 
B8 B4 B9 59.1(4) . . ? 
B8 B4 B3 60.3(4) . . ? 
B9 B4 B3 107.4(5) . . ?
B8 B4 B5 105.3(4) . . ? 
B9 B4 B5 58.5(3) . . ? 
B3 B4 B5 106.6(4) . . ? 
B8 B4 Mo1 123.4(4) . . ? 
B9 B4 Mo1 123.3(4) . . ? 
B3 B4 Mo1 67.8(3) . . ? 
B5 B4 Mo1 68.8(3) . . ? 
C1 B5 B10 58.2(3) . . ? 
C1 B5 B9 103.7(4) . . ? 
B10 B5 B9 59.1(4) . . ? 
C1 B5 B4 105.9(4) . . ? 
B10 B5 B4 108.0(4) . . ? 
B9 B5 B4 60.0(3) . . ? 
C1 B5 Mo1 71.7(3) . . ?
B10 B5 Mo1 126.0(4) . . ? 
B9 B5 Mo1 122.2(4) . . ? 
B4 B5 Mo1 66.2(3) . . ? 
C1 B6 B10 58.7(3) . . ? 
C1 B6 B2 58.3(3) . . ? 
B10 B6 B2 107.6(4) . . ? 
C1 B6 B7 104.8(4) . . ? 
B10 B6 B7 107.8(5) . . ? 
B2 B6 B7 60.4(4) . . ? 
C1 B6 B11 104.8(4) . . ? 
B10 B6 B11 59.5(4) . . ? 
B2 B6 B11 108.6(5) . . ? 
B7 B6 B11 60.5(4) . . ? 
B6 B7 B8 107.1(4) . . ? 
B6 B7 B2 59.6(3) . . ? 
B8 B7 B2 108.2(4) . . ? 
B6 B7 B11 60.0(4) . . ? 
B8 B7 B11 58.9(4) . . ? 
B2 B7 B11 107.6(4) . . ? 
B6 B7 B3 109.8(4) . . ? 
B8 B7 B3 60.8(4) . . ? 
B2 B7 B3 61.5(3) . . ? 
B11 B7 B3 109.0(4) . . ? 
B11 B8 B9 60.1(4) . . ? 
B11 B8 B7 60.9(4) . . ? 
B9 B8 B7 108.3(5) . . ?
B11 B8 B4 110.2(5) . . ? 
B9 B8 B4 60.9(3) . . ? 
B7 B8 B4 109.1(5) . . ? 
B11 B8 B3 110.0(5) . . ? 
B9 B8 B3 109.3(4) . . ? 
B7 B8 B3 60.1(4) . . ? 
B4 B8 B3 60.9(4) . . ? 
B10 B9 B11 60.4(4) . . ? 
B10 B9 B8 108.0(5) . . ? 
B11 B9 B8 59.6(4) . . ? 
B10 B9 B5 60.4(4) . . ? 
B11 B9 B5 108.8(5) . . ? 
B8 B9 B5 108.3(5) . . ? 
B10 B9 B4 110.2(5) . . ?
B11 B9 B4 109.1(5) . . ? 
B8 B9 B4 60.0(4) . . ? 
B5 B9 B4 61.5(3) . . ? 
C1 B10 B9 105.6(4) . . ? 
C1 B10 B11 105.1(5) . . ? 
B9 B10 B11 60.3(4) . . ? 
C1 B10 B5 59.2(3) . . ? 
B9 B10 B5 60.5(4) . . ? 
B11 B10 B5 108.8(5) . . ? 
C1 B10 B6 58.0(3) . . ? 
B9 B10 B6 108.8(5) . . ? 
B11 B10 B6 60.6(4) . . ? 
B5 B10 B6 108.1(4) . . ? 
B8 B11 B9 60.3(4) . . ? 
B8 B11 B10 107.7(5) . . ? 
B9 B11 B10 59.3(4) . . ? 
B8 B11 B6 107.9(5) . . ? 
B9 B11 B6 107.3(4) . . ? 
B10 B11 B6 59.9(4) . . ? 
B8 B11 B7 60.2(4) . . ? 
B9 B11 B7 107.8(5) . . ? 
B10 B11 B7 107.3(5) . . ? 
B6 B11 B7 59.6(4) . . ? 
C2 N1 C1 121.3(5) . . y 
N2 C2 N1 117.2(5) . . y 
N2 C2 C3 124.4(6) . . y
N1 C2 C3 118.5(5) . . y 
C2 N2 Mo1 124.9(4) . . y 
N10 C10 Mo1 172.0(5) . . ? 
C10 N10 C11 172.6(6) . . ? 
N10 C11 C12 107.4(5) . . ? 
N10 C11 C14 107.2(5) . . ? 
C12 C11 C14 112.3(6) . . ? 
N10 C11 C13 107.0(5) . . ? 
C12 C11 C13 111.6(6) . . ? 
C14 C11 C13 111.1(5) . . ? 
N20 C20 Mo1 178.9(5) . . ? 
C20 N20 C21 177.8(6) . . ? 
C23 C21 N20 111.5(9) . . ? 
C23 C21 C24 118.1(12) . . ?
N20 C21 C24 109.5(7) . . ? 
C23 C21 C23B 62.4(13) . . ? 
N20 C21 C23B 106.9(11) . . ? 
C24 C21 C23B 62.5(13) . . ? 
C23 C21 C22 107.7(14) . . ? 
N20 C21 C22 103.9(9) . . ? 
C24 C21 C22 104.9(15) . . ? 
C23B C21 C22 149.1(13) . . ? 
C23 C21 C22B 46.5(12) . . ? 
N20 C21 C22B 102.9(10) . . ? 
C24 C21 C22B 147.6(12) . . ? 
C23B C21 C22B 108.7(14) . . ? 
C22 C21 C22B 65.7(14) . . ? 
C23 C21 C24B 137.9(13) . . ? 
N20 C21 C24B 108.7(10) . . ? 
C24 C21 C24B 56.7(12) . . ? 
C23B C21 C24B 116.5(13) . . ? 
C22 C21 C24B 49.3(13) . . ? 
C22B C21 C24B 112.1(15) . . ? 
N30 C30 Mo1 170.5(5) . . ? 
C30 N30 C31 170.8(6) . . ? 
C32 C31 N30 112.0(7) . . ? 
C32 C31 C33 107.1(11) . . ? 
N30 C31 C33 106.7(6) . . ? 
C32 C31 C34 115.4(9) . . ? 
N30 C31 C34 106.5(6) . . ?
C33 C31 C34 108.7(11) . . ? 
C20A Mo2 C10A 83.2(2) . . ? 
C20A Mo2 C30A 83.8(2) . . ? 
C10A Mo2 C30A 149.8(2) . . ? 
C20A Mo2 N2A 150.4(2) . . ? 
C10A Mo2 N2A 90.0(2) . . ? 
C30A Mo2 N2A 88.0(2) . . ? 
C20A Mo2 B3A 73.7(2) . . ? 
C10A Mo2 B3A 76.5(2) . . ? 
C30A Mo2 B3A 125.2(2) . . ? 
N2A Mo2 B3A 132.5(2) . . ? 
C20A Mo2 B4A 71.6(2) . . ? 
C10A Mo2 B4A 120.0(2) . . ? 
C30A Mo2 B4A 81.0(2) . . ?
N2A Mo2 B4A 134.9(2) . . ? 
B3A Mo2 B4A 44.8(2) . . ? 
C20A Mo2 B5A 113.0(2) . . ? 
C10A Mo2 B5A 141.1(2) . . ? 
C30A Mo2 B5A 69.0(2) . . ? 
N2A Mo2 B5A 90.2(2) . . ? 
B3A Mo2 B5A 75.0(2) . . ? 
B4A Mo2 B5A 45.1(2) . . ? 
C20A Mo2 B2A 115.9(2) . . ? 
C10A Mo2 B2A 69.2(2) . . ? 
C30A Mo2 B2A 140.7(2) . . ? 
N2A Mo2 B2A 88.0(2) . . ? 
B3A Mo2 B2A 44.6(2) . . ? 
B4A Mo2 B2A 74.6(2) . . ? 
B5A Mo2 B2A 71.9(2) . . ? 
C20A Mo2 C1A 140.7(2) . . ? 
C10A Mo2 C1A 105.2(2) . . ? 
C30A Mo2 C1A 102.1(2) . . ? 
N2A Mo2 C1A 68.87(18) . . ? 
B3A Mo2 C1A 71.3(2) . . ? 
B4A Mo2 C1A 71.1(2) . . ? 
B5A Mo2 C1A 40.1(2) . . ? 
B2A Mo2 C1A 40.8(2) . . ? 
C20A Mo2 I2 73.35(17) . . ? 
C10A Mo2 I2 75.33(16) . . ? 
C30A Mo2 I2 74.87(15) . . ?
N2A Mo2 I2 77.08(13) . . ? 
B3A Mo2 I2 138.57(16) . . ? 
B4A Mo2 I2 139.10(17) . . ? 
B5A Mo2 I2 142.06(16) . . ? 
B2A Mo2 I2 141.40(16) . . ? 
C1A Mo2 I2 145.92(13) . . ? 
N1A C1A B5A 119.2(5) . . ? 
N1A C1A B10A 114.3(5) . . ? 
B5A C1A B10A 64.0(4) . . ? 
N1A C1A B6A 113.0(5) . . ? 
B5A C1A B6A 115.6(4) . . ? 
B10A C1A B6A 61.8(3) . . ? 
N1A C1A B2A 119.4(5) . . ? 
B5A C1A B2A 114.1(4) . . ?
B10A C1A B2A 113.4(4) . . ? 
B6A C1A B2A 62.8(3) . . ? 
N1A C1A Mo2 107.5(3) . . ? 
B5A C1A Mo2 68.2(3) . . ? 
B10A C1A Mo2 127.2(4) . . ? 
B6A C1A Mo2 126.9(3) . . ? 
B2A C1A Mo2 68.0(3) . . ? 
C1A B2A B7A 105.2(5) . . ? 
C1A B2A B6A 58.3(3) . . ? 
B7A B2A B6A 60.5(4) . . ? 
C1A B2A B3A 106.2(4) . . ? 
B7A B2A B3A 59.8(4) . . ? 
B6A B2A B3A 108.7(5) . . ? 
C1A B2A Mo2 71.1(3) . . ? 
B7A B2A Mo2 122.2(4) . . ? 
B6A B2A Mo2 125.7(4) . . ? 
B3A B2A Mo2 66.2(3) . . ? 
B8A B3A B7A 60.2(4) . . ? 
B8A B3A B4A 60.0(4) . . ? 
B7A B3A B4A 107.9(5) . . ? 
B8A B3A B2A 105.8(5) . . ? 
B7A B3A B2A 58.0(4) . . ? 
B4A B3A B2A 106.7(4) . . ? 
B8A B3A Mo2 123.6(4) . . ? 
B7A B3A Mo2 123.4(4) . . ? 
B4A B3A Mo2 67.9(3) . . ?
B2A B3A Mo2 69.2(3) . . ? 
B9A B4A B8A 59.7(4) . . ? 
B9A B4A B3A 106.2(5) . . ? 
B8A B4A B3A 58.6(4) . . ? 
B9A B4A B5A 59.5(4) . . ? 
B8A B4A B5A 106.4(5) . . ? 
B3A B4A B5A 106.1(4) . . ? 
B9A B4A Mo2 123.5(4) . . ? 
B8A B4A Mo2 121.8(4) . . ? 
B3A B4A Mo2 67.3(3) . . ? 
B5A B4A Mo2 68.5(3) . . ? 
C1A B5A B10A 58.3(3) . . ? 
C1A B5A B9A 103.4(4) . . ? 
B10A B5A B9A 58.5(4) . . ?
C1A B5A B4A 106.5(4) . . ? 
B10A B5A B4A 106.6(5) . . ? 
B9A B5A B4A 58.6(4) . . ? 
C1A B5A Mo2 71.7(3) . . ? 
B10A B5A Mo2 125.3(4) . . ? 
B9A B5A Mo2 120.7(4) . . ? 
B4A B5A Mo2 66.4(3) . . ? 
C1A B6A B10A 58.7(3) . . ? 
C1A B6A B11A 104.3(4) . . ? 
B10A B6A B11A 59.8(4) . . ? 
C1A B6A B7A 104.3(4) . . ? 
B10A B6A B7A 107.9(5) . . ? 
B11A B6A B7A 60.0(4) . . ? 
C1A B6A B2A 58.8(3) . . ? 
B10A B6A B2A 107.6(4) . . ? 
B11A B6A B2A 106.6(4) . . ? 
B7A B6A B2A 58.8(4) . . ? 
B2A B7A B11A 107.6(5) . . ? 
B2A B7A B8A 108.4(5) . . ? 
B11A B7A B8A 59.5(4) . . ? 
B2A B7A B6A 60.6(4) . . ? 
B11A B7A B6A 59.4(4) . . ? 
B8A B7A B6A 107.9(5) . . ? 
B2A B7A B3A 62.2(4) . . ? 
B11A B7A B3A 107.8(5) . . ? 
B8A B7A B3A 59.3(4) . . ?
B6A B7A B3A 110.7(5) . . ? 
B11A B8A B3A 109.1(5) . . ? 
B11A B8A B7A 60.0(4) . . ? 
B3A B8A B7A 60.4(4) . . ? 
B11A B8A B9A 59.3(4) . . ? 
B3A B8A B9A 108.8(5) . . ? 
B7A B8A B9A 107.1(5) . . ? 
B11A B8A B4A 108.6(5) . . ? 
B3A B8A B4A 61.4(4) . . ? 
B7A B8A B4A 109.2(5) . . ? 
B9A B8A B4A 60.1(4) . . ? 
B11A B9A B10A 59.7(4) . . ? 
B11A B9A B8A 59.8(4) . . ? 
B10A B9A B8A 108.1(5) . . ?
B11A B9A B4A 109.1(5) . . ? 
B10A B9A B4A 110.6(5) . . ? 
B8A B9A B4A 60.2(4) . . ? 
B11A B9A B5A 107.9(5) . . ? 
B10A B9A B5A 60.3(4) . . ? 
B8A B9A B5A 108.6(4) . . ? 
B4A B9A B5A 61.8(4) . . ? 
C1A B10A B6A 59.4(3) . . ? 
C1A B10A B11A 105.4(5) . . ? 
B6A B10A B11A 60.5(4) . . ? 
C1A B10A B9A 105.2(5) . . ? 
B6A B10A B9A 109.0(5) . . ? 
B11A B10A B9A 60.0(4) . . ? 
C1A B10A B5A 57.8(3) . . ? 
B6A B10A B5A 108.5(4) . . ? 
B11A B10A B5A 108.9(5) . . ? 
B9A B10A B5A 61.2(4) . . ? 
B10A B11A B9A 60.3(4) . . ? 
B10A B11A B6A 59.7(4) . . ? 
B9A B11A B6A 108.6(5) . . ? 
B10A B11A B8A 109.4(5) . . ? 
B9A B11A B8A 60.9(4) . . ? 
B6A B11A B8A 109.7(5) . . ? 
B10A B11A B7A 108.3(5) . . ? 
B9A B11A B7A 108.8(5) . . ? 
B6A B11A B7A 60.6(4) . . ?
B8A B11A B7A 60.5(4) . . ? 
C2A N1A C1A 121.1(5) . . ? 
N2A C2A N1A 116.7(5) . . ? 
N2A C2A C3A 125.0(5) . . ? 
N1A C2A C3A 118.2(5) . . ? 
C2A N2A Mo2 125.6(4) . . ? 
N10A C10A Mo2 171.8(6) . . ? 
C10A N10A C11A 171.7(8) . . ? 
C13A C11A N10A 107.2(9) . . ? 
C13A C11A C12A 115.3(14) . . ? 
N10A C11A C12A 109.1(9) . . ? 
C13A C11A C14A 113.1(16) . . ? 
N10A C11A C14A 105.5(9) . . ? 
C12A C11A C14A 106.2(11) . . ?
N20A C20A Mo2 178.7(6) . . ? 
C20A N20A C21A 174.8(7) . . ? 
N20A C21A C24A 109.6(7) . . ? 
N20A C21A C23A 108.5(7) . . ? 
C24A C21A C23A 114.5(10) . . ? 
N20A C21A C22A 105.3(7) . . ? 
C24A C21A C22A 109.3(9) . . ? 
C23A C21A C22A 109.1(9) . . ? 
N30A C30A Mo2 174.9(5) . . ? 
C30A N30A C31A 175.6(6) . . ? 
N30A C31A C34A 108.7(5) . . ? 
N30A C31A C33A 107.4(5) . . ? 
C34A C31A C33A 111.3(6) . . ? 
N30A C31A C32A 106.5(5) . . ? 
C34A C31A C32A 111.7(5) . . ? 
C33A C31A C32A 111.0(6) . . ? 
Cl2 C100 Cl1 112.0(8) . . ? 

_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              27.49 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.705 
_refine_diff_density_min   -1.327 
_refine_diff_density_rms    0.105