# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Carl Redshaw'
_publ_contact_author_address     
;
School of Chemical Sciences & Pharmacy
The University of East Anglia
Norwich
NR4 7TJ
UNITED KINGDOM
;

_publ_contact_author_email       CARL.REDSHAW@UEA.AC.UK

_publ_section_title              
;
New Coordination Modes at Molybdenum for
2-diphenylphosphinoaniline derived ligands.
;
loop_
_publ_author_name
C.Redshaw
W.Clegg
M.Elsegood
V.C.Gibson

data_1
_database_code_depnum_ccdc_archive 'CCDC 231263'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H29.50 Cl3 Mo N2.50 P2'
_chemical_formula_weight         773.36

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.3107(8)
_cell_length_b                   13.0253(8)
_cell_length_c                   21.6485(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.913(2)
_cell_angle_gamma                90.00
_cell_volume                     3396.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    14771
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      160(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 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17942
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         26.35
_reflns_number_total             6718
_reflns_number_gt                6211
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'local programs'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'

_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
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0168P)^2^+3.3211P] 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       0.00138(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6718
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.371866(13) 0.788777(11) 0.863006(7) 0.01741(6) Uani 1 d . . .
Cl1 Cl 0.56960(4) 0.76756(4) 0.88853(3) 0.03202(12) Uani 1 d . . .
Cl2 Cl 0.37757(4) 0.79800(4) 0.97708(2) 0.02605(11) Uani 1 d . . .
Cl3 Cl 0.33468(5) 0.60978(4) 0.86376(2) 0.03094(12) Uani 1 d . . .
N1 N 0.35966(13) 0.81011(12) 0.78253(8) 0.0207(3) Uani 1 d . . .
C1 C 0.34968(15) 0.87041(15) 0.72899(9) 0.0216(4) Uani 1 d . . .
C2 C 0.31427(16) 0.83109(17) 0.66822(10) 0.0271(4) Uani 1 d . . .
H2 H 0.2949 0.7607 0.6621 0.032 Uiso 1 calc R . .
C3 C 0.30772(18) 0.89620(19) 0.61697(10) 0.0326(5) Uani 1 d . . .
H3 H 0.2838 0.8701 0.5754 0.039 Uiso 1 calc R . .
C4 C 0.33574(19) 0.99897(18) 0.62574(10) 0.0332(5) Uani 1 d . . .
H4 H 0.3314 1.0426 0.5902 0.040 Uiso 1 calc R . .
C5 C 0.37019(18) 1.03871(17) 0.68614(10) 0.0289(4) Uani 1 d . . .
H5 H 0.3890 1.1093 0.6918 0.035 Uiso 1 calc R . .
C6 C 0.37715(16) 0.97486(15) 0.73851(9) 0.0219(4) Uani 1 d . . .
P1 P 0.42038(4) 1.02417(4) 0.81792(2) 0.01865(10) Uani 1 d . . .
C7 C 0.37150(16) 1.15420(14) 0.81339(9) 0.0227(4) Uani 1 d . . .
C8 C 0.26148(17) 1.17393(16) 0.78428(10) 0.0263(4) Uani 1 d . . .
H8 H 0.2161 1.1202 0.7634 0.032 Uiso 1 calc R . .
C9 C 0.21859(18) 1.27173(17) 0.78591(11) 0.0323(5) Uani 1 d . . .
H9 H 0.1435 1.2851 0.7664 0.039 Uiso 1 calc R . .
C10 C 0.2846(2) 1.34982(17) 0.81572(14) 0.0417(6) Uani 1 d . . .
H10 H 0.2545 1.4167 0.8171 0.050 Uiso 1 calc R . .
C11 C 0.3942(2) 1.33162(18) 0.84353(15) 0.0486(7) Uani 1 d . . .
H11 H 0.4398 1.3863 0.8630 0.058 Uiso 1 calc R . .
C12 C 0.43791(18) 1.23353(16) 0.84303(12) 0.0353(5) Uani 1 d . . .
H12 H 0.5130 1.2206 0.8629 0.042 Uiso 1 calc R . .
C13 C 0.56925(16) 1.02716(14) 0.83651(9) 0.0212(4) Uani 1 d . . .
C14 C 0.62258(17) 1.03544(16) 0.89945(10) 0.0272(4) Uani 1 d . . .
H14 H 0.5814 1.0301 0.9319 0.033 Uiso 1 calc R . .
C15 C 0.73606(18) 1.05155(18) 0.91456(11) 0.0336(5) Uani 1 d . . .
H15 H 0.7726 1.0597 0.9574 0.040 Uiso 1 calc R . .
C16 C 0.79644(18) 1.05577(17) 0.86715(12) 0.0345(5) Uani 1 d . . .
H16 H 0.8745 1.0659 0.8778 0.041 Uiso 1 calc R . .
C17 C 0.74401(18) 1.04532(18) 0.80459(11) 0.0347(5) Uani 1 d . . .
H17 H 0.7860 1.0471 0.7724 0.042 Uiso 1 calc R . .
C18 C 0.62995(17) 1.03215(17) 0.78892(10) 0.0293(4) Uani 1 d . . .
H18 H 0.5933 1.0266 0.7459 0.035 Uiso 1 calc R . .
N2 N 0.37012(13) 0.95792(12) 0.86983(7) 0.0195(3) Uani 1 d . . .
C19 C 0.29240(15) 1.00503(14) 0.90217(8) 0.0191(4) Uani 1 d . . .
C20 C 0.31783(17) 1.09255(15) 0.93938(9) 0.0239(4) Uani 1 d . . .
H20 H 0.3906 1.1206 0.9464 0.029 Uiso 1 calc R . .
C21 C 0.23677(18) 1.13899(16) 0.96626(10) 0.0278(4) Uani 1 d . . .
H21 H 0.2538 1.2003 0.9900 0.033 Uiso 1 calc R . .
C22 C 0.13149(18) 1.09678(16) 0.95875(10) 0.0278(4) Uani 1 d . . .
H22 H 0.0759 1.1301 0.9761 0.033 Uiso 1 calc R . .
C23 C 0.10800(16) 1.00545(15) 0.92572(9) 0.0231(4) Uani 1 d . . .
H23 H 0.0375 0.9739 0.9225 0.028 Uiso 1 calc R . .
C24 C 0.18756(15) 0.95971(14) 0.89717(8) 0.0188(4) Uani 1 d . . .
P2 P 0.17000(4) 0.83791(4) 0.85609(2) 0.01837(10) Uani 1 d . . .
C25 C 0.09571(15) 0.86570(16) 0.77582(9) 0.0235(4) Uani 1 d . . .
C26 C 0.08873(18) 0.78826(19) 0.73068(10) 0.0332(5) Uani 1 d . . .
H26 H 0.1204 0.7228 0.7424 0.040 Uiso 1 calc R . .
C27 C 0.0356(2) 0.8067(2) 0.66875(11) 0.0438(6) Uani 1 d . . .
H27 H 0.0304 0.7536 0.6382 0.053 Uiso 1 calc R . .
C28 C -0.0099(2) 0.9017(2) 0.65117(11) 0.0462(6) Uani 1 d . . .
H28 H -0.0459 0.9140 0.6086 0.055 Uiso 1 calc R . .
C29 C -0.0032(2) 0.9788(2) 0.69521(12) 0.0436(6) Uani 1 d . . .
H29 H -0.0345 1.0442 0.6830 0.052 Uiso 1 calc R . .
C30 C 0.04947(18) 0.96106(18) 0.75782(10) 0.0321(5) Uani 1 d . . .
H30 H 0.0537 1.0144 0.7882 0.039 Uiso 1 calc R . .
C31 C 0.07203(16) 0.76416(15) 0.89091(9) 0.0237(4) Uani 1 d . . .
C32 C 0.11027(18) 0.68979(17) 0.93607(11) 0.0326(5) Uani 1 d . . .
H32 H 0.1874 0.6753 0.9478 0.039 Uiso 1 calc R . .
C33 C 0.0350(2) 0.6363(2) 0.96418(12) 0.0425(6) Uani 1 d . . .
H33 H 0.0611 0.5858 0.9954 0.051 Uiso 1 calc R . .
C34 C -0.0774(2) 0.6567(2) 0.94683(12) 0.0424(6) Uani 1 d . . .
H34 H -0.1282 0.6203 0.9663 0.051 Uiso 1 calc R . .
C35 C -0.11610(19) 0.7291(2) 0.90164(12) 0.0380(5) Uani 1 d . . .
H35 H -0.1935 0.7423 0.8896 0.046 Uiso 1 calc R . .
C36 C -0.04163(17) 0.78329(17) 0.87345(10) 0.0300(5) Uani 1 d . . .
H36 H -0.0684 0.8335 0.8422 0.036 Uiso 1 calc R . .
N3 N 0.7474(4) 0.5640(4) 1.03388(17) 0.0428(10) Uani 0.50 d P . .
C37 C 0.6559(4) 0.5589(4) 1.0244(2) 0.0384(11) Uani 0.50 d P . .
C38 C 0.5348(5) 0.5411(7) 1.0083(3) 0.080(3) Uani 0.50 d P . .
H38A H 0.4961 0.6013 1.0202 0.121 Uiso 0.50 calc PR . .
H38B H 0.5164 0.4807 1.0311 0.121 Uiso 0.50 calc PR . .
H38C H 0.5116 0.5293 0.9627 0.121 Uiso 0.50 calc PR . .

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 0.01846(9) 0.01528(9) 0.01801(9) -0.00142(6) 0.00264(6) 0.00097(6)
Cl1 0.0202(2) 0.0326(3) 0.0415(3) -0.0066(2) 0.0024(2) 0.00594(19)
Cl2 0.0307(3) 0.0271(2) 0.0191(2) -0.00112(18) 0.00231(19) -0.00023(19)
Cl3 0.0435(3) 0.0162(2) 0.0309(3) -0.00159(19) 0.0025(2) -0.0005(2)
N1 0.0208(8) 0.0190(8) 0.0225(8) -0.0051(6) 0.0053(6) -0.0009(6)
C1 0.0178(9) 0.0278(10) 0.0192(9) 0.0001(8) 0.0042(7) 0.0009(7)
C2 0.0231(10) 0.0327(11) 0.0252(10) -0.0064(8) 0.0043(8) -0.0026(8)
C3 0.0284(11) 0.0494(14) 0.0182(9) -0.0025(9) 0.0009(8) 0.0029(10)
C4 0.0349(12) 0.0425(13) 0.0216(10) 0.0079(9) 0.0041(9) 0.0067(10)
C5 0.0316(11) 0.0292(11) 0.0257(10) 0.0044(9) 0.0056(9) 0.0021(9)
C6 0.0200(9) 0.0261(10) 0.0196(9) 0.0007(8) 0.0045(7) 0.0009(7)
P1 0.0189(2) 0.0173(2) 0.0198(2) 0.00033(18) 0.00422(18) -0.00058(17)
C7 0.0243(10) 0.0181(9) 0.0273(10) 0.0032(8) 0.0090(8) 0.0003(7)
C8 0.0243(10) 0.0255(10) 0.0280(10) 0.0000(8) 0.0029(8) -0.0002(8)
C9 0.0275(11) 0.0304(11) 0.0380(12) 0.0057(9) 0.0042(9) 0.0075(9)
C10 0.0344(12) 0.0201(11) 0.0703(18) 0.0032(11) 0.0105(12) 0.0044(9)
C11 0.0327(12) 0.0206(11) 0.089(2) -0.0068(12) 0.0057(13) -0.0048(9)
C12 0.0217(10) 0.0232(10) 0.0589(15) 0.0011(10) 0.0035(10) -0.0019(8)
C13 0.0215(9) 0.0181(9) 0.0244(9) 0.0008(7) 0.0055(8) 0.0009(7)
C14 0.0277(10) 0.0308(11) 0.0227(10) 0.0024(8) 0.0040(8) 0.0019(8)
C15 0.0293(11) 0.0381(12) 0.0293(11) 0.0038(9) -0.0036(9) 0.0023(9)
C16 0.0200(10) 0.0330(12) 0.0489(14) 0.0048(10) 0.0028(9) 0.0025(9)
C17 0.0257(11) 0.0435(13) 0.0382(12) 0.0007(10) 0.0137(9) -0.0013(9)
C18 0.0273(10) 0.0352(11) 0.0264(10) -0.0013(9) 0.0080(9) -0.0033(9)
N2 0.0221(8) 0.0165(7) 0.0207(8) -0.0002(6) 0.0064(6) -0.0005(6)
C19 0.0219(9) 0.0175(9) 0.0177(8) 0.0013(7) 0.0036(7) 0.0027(7)
C20 0.0276(10) 0.0202(9) 0.0240(10) -0.0019(8) 0.0057(8) -0.0032(8)
C21 0.0366(12) 0.0214(10) 0.0253(10) -0.0059(8) 0.0062(9) 0.0017(8)
C22 0.0302(11) 0.0284(10) 0.0259(10) -0.0017(8) 0.0084(9) 0.0090(8)
C23 0.0201(9) 0.0265(10) 0.0225(9) 0.0010(8) 0.0034(8) 0.0033(8)
C24 0.0201(9) 0.0191(9) 0.0155(8) 0.0005(7) -0.0002(7) 0.0020(7)
P2 0.0170(2) 0.0186(2) 0.0187(2) -0.00093(18) 0.00175(18) -0.00088(17)
C25 0.0160(9) 0.0334(11) 0.0200(9) -0.0006(8) 0.0011(7) -0.0026(8)
C26 0.0238(10) 0.0440(13) 0.0299(11) -0.0088(10) 0.0013(9) 0.0019(9)
C27 0.0301(12) 0.0727(18) 0.0258(11) -0.0163(12) -0.0008(9) -0.0001(12)
C28 0.0339(13) 0.079(2) 0.0229(11) 0.0070(12) -0.0005(10) -0.0017(13)
C29 0.0399(13) 0.0516(15) 0.0348(13) 0.0166(11) -0.0029(11) 0.0022(11)
C30 0.0312(11) 0.0345(12) 0.0282(11) 0.0045(9) 0.0005(9) 0.0009(9)
C31 0.0226(10) 0.0248(10) 0.0242(9) -0.0047(8) 0.0062(8) -0.0060(8)
C32 0.0272(11) 0.0337(12) 0.0362(12) 0.0050(9) 0.0047(9) -0.0064(9)
C33 0.0412(14) 0.0417(13) 0.0457(14) 0.0128(11) 0.0119(11) -0.0098(11)
C34 0.0383(13) 0.0482(15) 0.0449(14) -0.0022(12) 0.0186(11) -0.0183(11)
C35 0.0216(10) 0.0509(14) 0.0432(13) -0.0088(11) 0.0104(10) -0.0056(10)
C36 0.0245(10) 0.0347(11) 0.0309(11) -0.0040(9) 0.0055(9) -0.0031(9)
N3 0.040(2) 0.067(3) 0.0214(18) 0.0128(18) 0.0070(17) -0.013(2)
C37 0.045(3) 0.057(3) 0.0169(19) 0.013(2) 0.0132(19) 0.012(2)
C38 0.037(3) 0.163(9) 0.042(3) 0.039(4) 0.009(3) 0.019(4)

_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 N1 1.7397(16) . ?
Mo1 N2 2.2085(15) . ?
Mo1 Cl3 2.3768(5) . ?
Mo1 Cl1 2.3984(5) . ?
Mo1 Cl2 2.4589(5) . ?
Mo1 P2 2.5406(5) . ?
N1 C1 1.384(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.394(3) . ?
C6 P1 1.8092(19) . ?
P1 N2 1.6362(15) . ?
P1 C7 1.7932(19) . ?
P1 C13 1.794(2) . ?
C7 C12 1.390(3) . ?
C7 C8 1.395(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.377(3) . ?
C10 C11 1.380(3) . ?
C11 C12 1.387(3) . ?
C13 C14 1.389(3) . ?
C13 C18 1.394(3) . ?
C14 C15 1.383(3) . ?
C15 C16 1.387(3) . ?
C16 C17 1.382(3) . ?
C17 C18 1.386(3) . ?
N2 C19 1.435(2) . ?
C19 C20 1.394(3) . ?
C19 C24 1.403(3) . ?
C20 C21 1.393(3) . ?
C21 C22 1.386(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.395(3) . ?
C24 P2 1.8097(19) . ?
P2 C31 1.822(2) . ?
P2 C25 1.825(2) . ?
C25 C30 1.388(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.379(4) . ?
C28 C29 1.375(4) . ?
C29 C30 1.396(3) . ?
C31 C32 1.388(3) . ?
C31 C36 1.394(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.383(4) . ?
C34 C35 1.372(4) . ?
C35 C36 1.394(3) . ?
N3 C37 1.105(6) . ?
C37 C38 1.477(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo1 N2 84.70(6) . . ?
N1 Mo1 Cl3 100.76(5) . . ?
N2 Mo1 Cl3 166.80(4) . . ?
N1 Mo1 Cl1 97.06(5) . . ?
N2 Mo1 Cl1 97.06(4) . . ?
Cl3 Mo1 Cl1 94.19(2) . . ?
N1 Mo1 Cl2 167.56(5) . . ?
N2 Mo1 Cl2 83.27(4) . . ?
Cl3 Mo1 Cl2 90.377(18) . . ?
Cl1 Mo1 Cl2 87.538(19) . . ?
N1 Mo1 P2 91.12(5) . . ?
N2 Mo1 P2 74.32(4) . . ?
Cl3 Mo1 P2 93.444(18) . . ?
Cl1 Mo1 P2 167.575(18) . . ?
Cl2 Mo1 P2 82.625(17) . . ?
C1 N1 Mo1 154.61(14) . . ?
N1 C1 C2 122.53(18) . . ?
N1 C1 C6 116.67(17) . . ?
C2 C1 C6 120.80(18) . . ?
C3 C2 C1 119.1(2) . . ?
C2 C3 C4 120.7(2) . . ?
C3 C4 C5 120.5(2) . . ?
C4 C5 C6 119.9(2) . . ?
C5 C6 C1 119.02(18) . . ?
C5 C6 P1 121.16(16) . . ?
C1 C6 P1 119.82(14) . . ?
N2 P1 C7 111.44(8) . . ?
N2 P1 C13 111.78(8) . . ?
C7 P1 C13 107.91(9) . . ?
N2 P1 C6 112.74(9) . . ?
C7 P1 C6 104.70(9) . . ?
C13 P1 C6 107.90(9) . . ?
C12 C7 C8 119.70(18) . . ?
C12 C7 P1 121.21(16) . . ?
C8 C7 P1 118.84(15) . . ?
C9 C8 C7 119.92(19) . . ?
C10 C9 C8 120.1(2) . . ?
C9 C10 C11 120.5(2) . . ?
C10 C11 C12 120.0(2) . . ?
C11 C12 C7 119.8(2) . . ?
C14 C13 C18 120.30(18) . . ?
C14 C13 P1 118.41(15) . . ?
C18 C13 P1 120.94(15) . . ?
C15 C14 C13 119.56(19) . . ?
C14 C15 C16 120.0(2) . . ?
C17 C16 C15 120.5(2) . . ?
C16 C17 C18 119.8(2) . . ?
C17 C18 C13 119.7(2) . . ?
C19 N2 P1 119.63(12) . . ?
C19 N2 Mo1 118.42(11) . . ?
P1 N2 Mo1 118.03(8) . . ?
C20 C19 C24 118.82(17) . . ?
C20 C19 N2 122.62(17) . . ?
C24 C19 N2 118.54(16) . . ?
C21 C20 C19 120.13(19) . . ?
C22 C21 C20 120.79(19) . . ?
C21 C22 C23 119.40(18) . . ?
C22 C23 C24 120.25(18) . . ?
C23 C24 C19 120.33(17) . . ?
C23 C24 P2 124.65(15) . . ?
C19 C24 P2 114.93(13) . . ?
C24 P2 C31 106.32(9) . . ?
C24 P2 C25 106.23(9) . . ?
C31 P2 C25 104.72(9) . . ?
C24 P2 Mo1 100.12(6) . . ?
C31 P2 Mo1 124.45(7) . . ?
C25 P2 Mo1 113.44(6) . . ?
C30 C25 C26 119.22(19) . . ?
C30 C25 P2 122.72(16) . . ?
C26 C25 P2 118.03(16) . . ?
C27 C26 C25 120.0(2) . . ?
C28 C27 C26 120.4(2) . . ?
C29 C28 C27 120.0(2) . . ?
C28 C29 C30 120.1(2) . . ?
C25 C30 C29 120.1(2) . . ?
C32 C31 C36 119.41(19) . . ?
C32 C31 P2 120.14(15) . . ?
C36 C31 P2 120.43(16) . . ?
C31 C32 C33 119.8(2) . . ?
C34 C33 C32 120.2(2) . . ?
C35 C34 C33 120.4(2) . . ?
C34 C35 C36 119.8(2) . . ?
C35 C36 C31 120.3(2) . . ?
N3 C37 C38 173.6(7) . . ?

_diffrn_measured_fraction_theta_max 0.926
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.056

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 231264'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H52 Cl2 Mo2 N6 P2'
_chemical_formula_weight         1037.68

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'
P P 0.1023 0.0942 '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'

_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                   11.2101(5)
_cell_length_b                   12.7462(6)
_cell_length_c                   18.1549(9)
_cell_angle_alpha                104.754(2)
_cell_angle_beta                 102.967(2)
_cell_angle_gamma                92.947(2)
_cell_volume                     2428.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.95

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   'SADABS, v.2.08, Sheldrick, G.M., (2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21768
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         28.95
_reflns_number_total             11278
_reflns_number_gt                8790
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+1.3363P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11278
_refine_ls_number_parameters     549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.622909(19) 0.955857(16) 0.256312(12) 0.01599(5) Uani 1 1 d . . .
Mo2 Mo 0.623826(19) 1.167965(16) 0.259535(12) 0.01661(6) Uani 1 1 d . . .
Cl1 Cl 0.68392(6) 0.87067(5) 0.36267(4) 0.02558(14) Uani 1 1 d . . .
Cl2 Cl 0.46567(6) 1.28932(5) 0.27436(4) 0.02935(15) Uani 1 1 d . . .
P1 P 0.41800(6) 0.83918(5) 0.23029(4) 0.01782(13) Uani 1 1 d . . .
P2 P 0.75100(6) 1.31472(5) 0.37893(4) 0.01865(13) Uani 1 1 d . . .
N1 N 0.67658(19) 0.87679(16) 0.18146(12) 0.0222(5) Uani 1 1 d . . .
C1 C 0.7528(2) 0.8134(2) 0.13498(15) 0.0236(5) Uani 1 1 d . . .
C2 C 0.8874(3) 0.8448(3) 0.18069(19) 0.0404(8) Uani 1 1 d . . .
H2A H 0.9100 0.9230 0.1889 0.061 Uiso 1 1 calc R . .
H2B H 0.9401 0.8027 0.1508 0.061 Uiso 1 1 calc R . .
H2C H 0.8983 0.8289 0.2317 0.061 Uiso 1 1 calc R . .
C3 C 0.7148(3) 0.6925(2) 0.12446(18) 0.0346(7) Uani 1 1 d . . .
H3A H 0.7271 0.6785 0.1761 0.052 Uiso 1 1 calc R . .
H3B H 0.7651 0.6479 0.0940 0.052 Uiso 1 1 calc R . .
H3C H 0.6276 0.6736 0.0965 0.052 Uiso 1 1 calc R . .
C4 C 0.7311(3) 0.8369(3) 0.05495(17) 0.0435(8) Uani 1 1 d . . .
H4A H 0.6437 0.8179 0.0277 0.065 Uiso 1 1 calc R . .
H4B H 0.7809 0.7933 0.0235 0.065 Uiso 1 1 calc R . .
H4C H 0.7547 0.9147 0.0622 0.065 Uiso 1 1 calc R . .
N2 N 0.69079(19) 1.19876(17) 0.19023(12) 0.0224(5) Uani 1 1 d . . .
C5 C 0.7341(3) 1.2051(2) 0.12158(15) 0.0269(6) Uani 1 1 d . . .
C6 C 0.6394(3) 1.1361(3) 0.04865(16) 0.0372(7) Uani 1 1 d . . .
H6A H 0.6269 1.0614 0.0529 0.056 Uiso 1 1 calc R . .
H6B H 0.6694 1.1349 0.0018 0.056 Uiso 1 1 calc R . .
H6C H 0.5611 1.1677 0.0445 0.056 Uiso 1 1 calc R . .
C7 C 0.8595(3) 1.1636(3) 0.1283(2) 0.0491(9) Uani 1 1 d . . .
H7A H 0.9179 1.2100 0.1754 0.074 Uiso 1 1 calc R . .
H7B H 0.8889 1.1656 0.0817 0.074 Uiso 1 1 calc R . .
H7C H 0.8527 1.0883 0.1322 0.074 Uiso 1 1 calc R . .
C8 C 0.7446(3) 1.3258(2) 0.12130(19) 0.0460(9) Uani 1 1 d . . .
H8A H 0.6627 1.3510 0.1154 0.069 Uiso 1 1 calc R . .
H8B H 0.7785 1.3335 0.0774 0.069 Uiso 1 1 calc R . .
H8C H 0.7992 1.3698 0.1709 0.069 Uiso 1 1 calc R . .
N3 N 0.49422(19) 1.04250(16) 0.21430(12) 0.0188(4) Uani 1 1 d . . .
C9 C 0.3720(2) 1.00971(19) 0.17113(13) 0.0188(5) Uani 1 1 d . . .
C10 C 0.3021(2) 1.0741(2) 0.13040(14) 0.0233(5) Uani 1 1 d . . .
H10 H 0.3381 1.1429 0.1297 0.028 Uiso 1 1 calc R . .
C11 C 0.1801(2) 1.0379(2) 0.09098(15) 0.0280(6) Uani 1 1 d . . .
H11 H 0.1331 1.0826 0.0638 0.034 Uiso 1 1 calc R . .
C12 C 0.1253(2) 0.9371(2) 0.09056(16) 0.0290(6) Uani 1 1 d . . .
H12 H 0.0416 0.9135 0.0635 0.035 Uiso 1 1 calc R . .
C13 C 0.1935(2) 0.8717(2) 0.12977(15) 0.0255(6) Uani 1 1 d . . .
H13 H 0.1566 0.8029 0.1297 0.031 Uiso 1 1 calc R . .
C14 C 0.3165(2) 0.9067(2) 0.16944(14) 0.0192(5) Uani 1 1 d . . .
C15 C 0.3519(2) 0.8466(2) 0.31392(14) 0.0202(5) Uani 1 1 d . . .
C16 C 0.3899(3) 0.9377(2) 0.37838(16) 0.0307(6) Uani 1 1 d . . .
H16 H 0.4534 0.9905 0.3791 0.037 Uiso 1 1 calc R . .
C17 C 0.3367(3) 0.9528(2) 0.44140(17) 0.0359(7) Uani 1 1 d . . .
H17 H 0.3628 1.0160 0.4847 0.043 Uiso 1 1 calc R . .
C18 C 0.2458(3) 0.8760(3) 0.44144(17) 0.0351(7) Uani 1 1 d . . .
H18 H 0.2094 0.8858 0.4848 0.042 Uiso 1 1 calc R . .
C19 C 0.2078(3) 0.7848(3) 0.37835(19) 0.0412(8) Uani 1 1 d . . .
H19 H 0.1453 0.7318 0.3785 0.049 Uiso 1 1 calc R . .
C20 C 0.2600(3) 0.7697(2) 0.31448(17) 0.0349(7) Uani 1 1 d . . .
H20 H 0.2329 0.7067 0.2711 0.042 Uiso 1 1 calc R . .
C21 C 0.4061(2) 0.6960(2) 0.17789(15) 0.0215(5) Uani 1 1 d . . .
C22 C 0.4507(3) 0.6223(2) 0.21919(16) 0.0301(6) Uani 1 1 d . . .
H22 H 0.4794 0.6459 0.2748 0.036 Uiso 1 1 calc R . .
C23 C 0.4534(3) 0.5139(2) 0.17918(18) 0.0400(8) Uani 1 1 d . . .
H23 H 0.4842 0.4637 0.2074 0.048 Uiso 1 1 calc R . .
C24 C 0.4112(3) 0.4796(2) 0.09845(18) 0.0403(8) Uani 1 1 d . . .
H24 H 0.4121 0.4054 0.0713 0.048 Uiso 1 1 calc R . .
C25 C 0.3680(3) 0.5521(2) 0.05719(17) 0.0393(7) Uani 1 1 d . . .
H25 H 0.3402 0.5282 0.0016 0.047 Uiso 1 1 calc R . .
C26 C 0.3648(3) 0.6603(2) 0.09653(15) 0.0297(6) Uani 1 1 d . . .
H26 H 0.3344 0.7100 0.0678 0.036 Uiso 1 1 calc R . .
N4 N 0.73668(18) 1.08745(16) 0.32040(11) 0.0182(4) Uani 1 1 d . . .
C27 C 0.8479(2) 1.12591(19) 0.37732(13) 0.0164(5) Uani 1 1 d . . .
C28 C 0.9350(2) 1.0581(2) 0.39944(14) 0.0208(5) Uani 1 1 d . . .
H28 H 0.9216 0.9819 0.3741 0.025 Uiso 1 1 calc R . .
C29 C 1.0411(2) 1.1013(2) 0.45828(15) 0.0241(5) Uani 1 1 d . . .
H29 H 1.0997 1.0543 0.4727 0.029 Uiso 1 1 calc R . .
C30 C 1.0636(2) 1.2130(2) 0.49680(15) 0.0259(6) Uani 1 1 d . . .
H30 H 1.1362 1.2415 0.5374 0.031 Uiso 1 1 calc R . .
C31 C 0.9783(2) 1.2816(2) 0.47489(15) 0.0235(5) Uani 1 1 d . . .
H31 H 0.9924 1.3575 0.5008 0.028 Uiso 1 1 calc R . .
C32 C 0.8725(2) 1.23951(19) 0.41514(14) 0.0181(5) Uani 1 1 d . . .
C33 C 0.8200(2) 1.43008(19) 0.35567(14) 0.0210(5) Uani 1 1 d . . .
C34 C 0.9378(2) 1.4324(2) 0.34292(16) 0.0266(6) Uani 1 1 d . . .
H34 H 0.9874 1.3766 0.3522 0.032 Uiso 1 1 calc R . .
C35 C 0.9830(3) 1.5158(2) 0.31669(17) 0.0338(7) Uani 1 1 d . . .
H35 H 1.0639 1.5176 0.3087 0.041 Uiso 1 1 calc R . .
C36 C 0.9106(3) 1.5959(2) 0.30227(17) 0.0349(7) Uani 1 1 d . . .
H36 H 0.9411 1.6522 0.2833 0.042 Uiso 1 1 calc R . .
C37 C 0.7938(3) 1.5948(2) 0.31525(17) 0.0332(7) Uani 1 1 d . . .
H37 H 0.7446 1.6508 0.3059 0.040 Uiso 1 1 calc R . .
C38 C 0.7486(3) 1.5122(2) 0.34181(16) 0.0275(6) Uani 1 1 d . . .
H38 H 0.6682 1.5115 0.3506 0.033 Uiso 1 1 calc R . .
C39 C 0.6835(2) 1.3706(2) 0.46081(15) 0.0237(5) Uani 1 1 d . . .
C40 C 0.7282(3) 1.4718(2) 0.51450(17) 0.0347(7) Uani 1 1 d . . .
H40 H 0.7939 1.5157 0.5078 0.042 Uiso 1 1 calc R . .
C41 C 0.6764(3) 1.5086(3) 0.57804(18) 0.0448(8) Uani 1 1 d . . .
H41 H 0.7068 1.5778 0.6145 0.054 Uiso 1 1 calc R . .
C42 C 0.5819(3) 1.4456(3) 0.58817(18) 0.0441(8) Uani 1 1 d . . .
H42 H 0.5467 1.4716 0.6314 0.053 Uiso 1 1 calc R . .
C43 C 0.5378(3) 1.3449(3) 0.53618(19) 0.0434(8) Uani 1 1 d . . .
H43 H 0.4733 1.3009 0.5441 0.052 Uiso 1 1 calc R . .
C44 C 0.5878(3) 1.3075(2) 0.47199(17) 0.0339(7) Uani 1 1 d . . .
H44 H 0.5563 1.2385 0.4356 0.041 Uiso 1 1 calc R . .
N5 N 0.1367(4) 0.2955(4) 0.2505(3) 0.123(2) Uani 1 1 d . . .
C45 C 0.1664(4) 0.2243(5) 0.2756(3) 0.0841(18) Uani 1 1 d . . .
C46 C 0.2040(6) 0.1348(5) 0.3080(3) 0.107(2) Uani 1 1 d . . .
H46A H 0.1838 0.1452 0.3590 0.160 Uiso 1 1 calc R . .
H46B H 0.2931 0.1332 0.3149 0.160 Uiso 1 1 calc R . .
H46C H 0.1606 0.0657 0.2720 0.160 Uiso 1 1 calc R . .
N6 N -0.0246(4) 0.6532(4) 0.0125(3) 0.1095(17) Uani 1 1 d . . .
C47 C -0.0526(5) 0.5987(4) -0.0515(3) 0.0895(17) Uani 1 1 d . . .
C48 C -0.0847(5) 0.5233(5) -0.1276(3) 0.126(3) Uani 1 1 d . . .
H48A H -0.0443 0.4573 -0.1260 0.189 Uiso 1 1 calc R . .
H48B H -0.0576 0.5567 -0.1650 0.189 Uiso 1 1 calc R . .
H48C H -0.1743 0.5040 -0.1443 0.189 Uiso 1 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 0.01725(11) 0.01378(10) 0.01626(11) 0.00239(8) 0.00481(8) 0.00132(8)
Mo2 0.01873(11) 0.01509(10) 0.01590(11) 0.00463(8) 0.00386(8) 0.00067(8)
Cl1 0.0275(3) 0.0231(3) 0.0267(3) 0.0110(3) 0.0028(3) 0.0030(3)
Cl2 0.0272(3) 0.0219(3) 0.0353(4) 0.0046(3) 0.0026(3) 0.0083(3)
P1 0.0202(3) 0.0168(3) 0.0157(3) 0.0035(2) 0.0046(2) 0.0000(2)
P2 0.0203(3) 0.0156(3) 0.0188(3) 0.0035(2) 0.0038(3) 0.0020(2)
N1 0.0233(11) 0.0177(11) 0.0238(11) 0.0018(9) 0.0072(9) -0.0006(9)
C1 0.0265(14) 0.0225(13) 0.0233(13) 0.0044(11) 0.0106(11) 0.0040(11)
C2 0.0262(16) 0.0437(19) 0.0480(19) 0.0033(15) 0.0132(14) 0.0045(14)
C3 0.0420(18) 0.0239(14) 0.0408(17) 0.0057(13) 0.0194(14) 0.0057(13)
C4 0.068(2) 0.0420(18) 0.0310(17) 0.0133(14) 0.0260(16) 0.0187(17)
N2 0.0269(12) 0.0200(11) 0.0201(11) 0.0055(9) 0.0065(9) -0.0019(9)
C5 0.0301(15) 0.0289(14) 0.0230(14) 0.0072(11) 0.0099(12) 0.0007(12)
C6 0.0435(18) 0.0414(18) 0.0227(15) 0.0050(13) 0.0052(13) -0.0002(14)
C7 0.0342(18) 0.067(2) 0.048(2) 0.0125(18) 0.0171(16) 0.0095(17)
C8 0.069(2) 0.0364(18) 0.0343(17) 0.0183(14) 0.0098(16) -0.0116(16)
N3 0.0210(11) 0.0158(10) 0.0190(10) 0.0049(8) 0.0038(8) 0.0012(8)
C9 0.0204(12) 0.0208(12) 0.0138(11) 0.0015(9) 0.0051(10) 0.0011(10)
C10 0.0255(13) 0.0245(13) 0.0201(13) 0.0075(10) 0.0042(11) 0.0038(11)
C11 0.0257(14) 0.0364(16) 0.0227(14) 0.0106(12) 0.0036(11) 0.0074(12)
C12 0.0202(13) 0.0389(16) 0.0250(14) 0.0080(12) 0.0014(11) -0.0007(12)
C13 0.0228(13) 0.0271(14) 0.0242(14) 0.0031(11) 0.0065(11) -0.0030(11)
C14 0.0207(12) 0.0207(12) 0.0165(12) 0.0036(10) 0.0068(10) 0.0024(10)
C15 0.0207(13) 0.0245(13) 0.0166(12) 0.0059(10) 0.0065(10) 0.0037(10)
C16 0.0353(16) 0.0298(15) 0.0276(15) 0.0049(12) 0.0137(12) -0.0024(12)
C17 0.0455(18) 0.0376(17) 0.0234(15) 0.0003(12) 0.0149(13) 0.0055(14)
C18 0.0386(17) 0.0469(18) 0.0337(16) 0.0217(14) 0.0221(14) 0.0181(14)
C19 0.0385(18) 0.0463(19) 0.0458(19) 0.0149(16) 0.0239(15) -0.0028(15)
C20 0.0345(16) 0.0356(16) 0.0330(16) 0.0033(13) 0.0142(13) -0.0062(13)
C21 0.0222(13) 0.0205(13) 0.0227(13) 0.0050(10) 0.0087(11) 0.0002(10)
C22 0.0425(17) 0.0219(14) 0.0230(14) 0.0052(11) 0.0033(12) 0.0033(12)
C23 0.055(2) 0.0248(15) 0.0396(18) 0.0111(13) 0.0083(15) 0.0093(14)
C24 0.055(2) 0.0197(14) 0.0382(17) -0.0018(13) 0.0073(15) 0.0042(14)
C25 0.054(2) 0.0299(16) 0.0248(15) -0.0010(12) 0.0019(14) 0.0034(14)
C26 0.0422(17) 0.0221(14) 0.0226(14) 0.0046(11) 0.0055(12) 0.0032(12)
N4 0.0192(10) 0.0157(10) 0.0194(10) 0.0045(8) 0.0049(8) 0.0015(8)
C27 0.0163(12) 0.0186(12) 0.0151(11) 0.0039(9) 0.0063(9) 0.0007(9)
C28 0.0241(13) 0.0164(12) 0.0235(13) 0.0056(10) 0.0091(11) 0.0035(10)
C29 0.0215(13) 0.0261(14) 0.0260(14) 0.0104(11) 0.0044(11) 0.0053(11)
C30 0.0217(13) 0.0299(14) 0.0211(13) 0.0036(11) 0.0001(11) -0.0007(11)
C31 0.0260(14) 0.0193(13) 0.0224(13) 0.0037(10) 0.0032(11) -0.0001(10)
C32 0.0200(12) 0.0168(12) 0.0182(12) 0.0054(9) 0.0053(10) 0.0025(10)
C33 0.0254(13) 0.0167(12) 0.0185(12) 0.0027(10) 0.0037(10) 0.0010(10)
C34 0.0293(15) 0.0211(13) 0.0302(15) 0.0089(11) 0.0066(12) 0.0029(11)
C35 0.0303(15) 0.0334(16) 0.0394(17) 0.0141(13) 0.0085(13) -0.0019(13)
C36 0.0400(17) 0.0270(15) 0.0382(17) 0.0157(13) 0.0048(14) -0.0050(13)
C37 0.0407(17) 0.0219(14) 0.0347(16) 0.0106(12) 0.0011(13) 0.0054(12)
C38 0.0264(14) 0.0240(14) 0.0315(15) 0.0072(11) 0.0062(12) 0.0045(11)
C39 0.0255(14) 0.0268(14) 0.0205(13) 0.0076(11) 0.0060(11) 0.0100(11)
C40 0.0355(17) 0.0333(16) 0.0305(16) 0.0001(13) 0.0078(13) 0.0063(13)
C41 0.056(2) 0.0428(19) 0.0291(17) -0.0038(14) 0.0108(15) 0.0153(17)
C42 0.049(2) 0.061(2) 0.0302(17) 0.0148(16) 0.0187(15) 0.0307(18)
C43 0.0449(19) 0.054(2) 0.0441(19) 0.0214(17) 0.0258(16) 0.0149(16)
C44 0.0375(17) 0.0356(16) 0.0318(16) 0.0102(13) 0.0135(13) 0.0057(13)
N5 0.054(3) 0.090(4) 0.170(5) -0.033(3) -0.012(3) 0.028(3)
C45 0.036(2) 0.084(4) 0.102(4) -0.033(3) 0.024(2) 0.000(2)
C46 0.137(5) 0.098(4) 0.103(4) 0.014(4) 0.083(4) -0.001(4)
N6 0.091(3) 0.086(3) 0.122(4) -0.035(3) 0.044(3) -0.013(3)
C47 0.077(3) 0.073(3) 0.107(4) -0.015(3) 0.052(3) -0.016(3)
C48 0.110(5) 0.153(6) 0.081(4) -0.039(4) 0.054(3) -0.054(4)

_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 N1 1.719(2) . ?
Mo1 N4 1.978(2) . ?
Mo1 N3 1.995(2) . ?
Mo1 Cl1 2.4345(6) . ?
Mo1 P1 2.5525(7) . ?
Mo1 Mo2 2.6887(3) . ?
Mo2 N2 1.716(2) . ?
Mo2 N3 1.975(2) . ?
Mo2 N4 1.990(2) . ?
Mo2 Cl2 2.4274(7) . ?
Mo2 P2 2.5502(7) . ?
P1 C14 1.810(2) . ?
P1 C21 1.813(3) . ?
P1 C15 1.817(2) . ?
P2 C32 1.805(2) . ?
P2 C33 1.812(3) . ?
P2 C39 1.820(3) . ?
N1 C1 1.464(3) . ?
C1 C2 1.526(4) . ?
C1 C4 1.527(4) . ?
C1 C3 1.530(4) . ?
N2 C5 1.454(3) . ?
C5 C7 1.518(4) . ?
C5 C6 1.528(4) . ?
C5 C8 1.538(4) . ?
N3 C9 1.400(3) . ?
C9 C10 1.397(3) . ?
C9 C14 1.414(3) . ?
C10 C11 1.387(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.395(3) . ?
C15 C20 1.389(4) . ?
C15 C16 1.390(4) . ?
C16 C17 1.381(4) . ?
C17 C18 1.376(4) . ?
C18 C19 1.377(4) . ?
C19 C20 1.388(4) . ?
C21 C26 1.390(4) . ?
C21 C22 1.391(4) . ?
C22 C23 1.393(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.374(4) . ?
C25 C26 1.388(4) . ?
N4 C27 1.401(3) . ?
C27 C28 1.397(3) . ?
C27 C32 1.418(3) . ?
C28 C29 1.386(3) . ?
C29 C30 1.398(4) . ?
C30 C31 1.389(4) . ?
C31 C32 1.390(3) . ?
C33 C38 1.389(3) . ?
C33 C34 1.390(4) . ?
C34 C35 1.388(4) . ?
C35 C36 1.377(4) . ?
C36 C37 1.381(4) . ?
C37 C38 1.384(4) . ?
C39 C44 1.389(4) . ?
C39 C40 1.393(4) . ?
C40 C41 1.393(4) . ?
C41 C42 1.370(5) . ?
C42 C43 1.376(5) . ?
C43 C44 1.392(4) . ?
N5 C45 1.146(7) . ?
C45 C46 1.450(8) . ?
N6 C47 1.155(6) . ?
C47 C48 1.424(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo1 N4 113.92(9) . . ?
N1 Mo1 N3 110.54(9) . . ?
N4 Mo1 N3 93.33(8) . . ?
N1 Mo1 Cl1 103.56(7) . . ?
N4 Mo1 Cl1 89.10(6) . . ?
N3 Mo1 Cl1 141.27(6) . . ?
N1 Mo1 P1 97.68(7) . . ?
N4 Mo1 P1 148.40(6) . . ?
N3 Mo1 P1 74.63(6) . . ?
Cl1 Mo1 P1 83.31(2) . . ?
N1 Mo1 Mo2 114.75(7) . . ?
N4 Mo1 Mo2 47.52(6) . . ?
N3 Mo1 Mo2 47.05(6) . . ?
Cl1 Mo1 Mo2 130.334(18) . . ?
P1 Mo1 Mo2 119.441(17) . . ?
N2 Mo2 N3 112.49(9) . . ?
N2 Mo2 N4 108.75(9) . . ?
N3 Mo2 N4 93.62(8) . . ?
N2 Mo2 Cl2 106.21(7) . . ?
N3 Mo2 Cl2 89.46(6) . . ?
N4 Mo2 Cl2 140.55(6) . . ?
N2 Mo2 P2 97.93(7) . . ?
N3 Mo2 P2 149.58(6) . . ?
N4 Mo2 P2 75.11(6) . . ?
Cl2 Mo2 P2 82.57(2) . . ?
N2 Mo2 Mo1 112.21(7) . . ?
N3 Mo2 Mo1 47.70(6) . . ?
N4 Mo2 Mo1 47.17(6) . . ?
Cl2 Mo2 Mo1 130.509(19) . . ?
P2 Mo2 Mo1 120.263(17) . . ?
C14 P1 C21 108.65(11) . . ?
C14 P1 C15 104.36(11) . . ?
C21 P1 C15 107.15(11) . . ?
C14 P1 Mo1 100.80(8) . . ?
C21 P1 Mo1 117.83(8) . . ?
C15 P1 Mo1 116.76(8) . . ?
C32 P2 C33 108.39(12) . . ?
C32 P2 C39 106.29(11) . . ?
C33 P2 C39 106.71(12) . . ?
C32 P2 Mo2 100.71(8) . . ?
C33 P2 Mo2 114.33(8) . . ?
C39 P2 Mo2 119.52(9) . . ?
C1 N1 Mo1 164.29(18) . . ?
N1 C1 C2 108.1(2) . . ?
N1 C1 C4 109.6(2) . . ?
C2 C1 C4 111.4(2) . . ?
N1 C1 C3 107.6(2) . . ?
C2 C1 C3 110.1(2) . . ?
C4 C1 C3 110.0(2) . . ?
C5 N2 Mo2 168.89(18) . . ?
N2 C5 C7 108.6(2) . . ?
N2 C5 C6 108.0(2) . . ?
C7 C5 C6 111.7(2) . . ?
N2 C5 C8 107.4(2) . . ?
C7 C5 C8 110.2(3) . . ?
C6 C5 C8 110.7(2) . . ?
C9 N3 Mo2 144.30(16) . . ?
C9 N3 Mo1 130.42(16) . . ?
Mo2 N3 Mo1 85.25(8) . . ?
C10 C9 N3 123.2(2) . . ?
C10 C9 C14 118.6(2) . . ?
N3 C9 C14 118.2(2) . . ?
C11 C10 C9 120.1(2) . . ?
C10 C11 C12 121.1(3) . . ?
C13 C12 C11 119.6(2) . . ?
C12 C13 C14 120.0(2) . . ?
C13 C14 C9 120.6(2) . . ?
C13 C14 P1 127.08(19) . . ?
C9 C14 P1 112.07(18) . . ?
C20 C15 C16 118.6(2) . . ?
C20 C15 P1 123.3(2) . . ?
C16 C15 P1 118.02(19) . . ?
C17 C16 C15 121.1(3) . . ?
C18 C17 C16 119.9(3) . . ?
C17 C18 C19 119.8(3) . . ?
C18 C19 C20 120.7(3) . . ?
C19 C20 C15 120.0(3) . . ?
C26 C21 C22 119.2(2) . . ?
C26 C21 P1 121.4(2) . . ?
C22 C21 P1 119.07(19) . . ?
C21 C22 C23 120.1(3) . . ?
C24 C23 C22 119.9(3) . . ?
C25 C24 C23 120.3(3) . . ?
C24 C25 C26 120.2(3) . . ?
C25 C26 C21 120.2(3) . . ?
C27 N4 Mo1 144.87(16) . . ?
C27 N4 Mo2 129.66(15) . . ?
Mo1 N4 Mo2 85.31(8) . . ?
C28 C27 N4 123.4(2) . . ?
C28 C27 C32 118.3(2) . . ?
N4 C27 C32 118.2(2) . . ?
C29 C28 C27 120.3(2) . . ?
C28 C29 C30 121.2(2) . . ?
C31 C30 C29 119.1(2) . . ?
C30 C31 C32 120.2(2) . . ?
C31 C32 C27 120.7(2) . . ?
C31 C32 P2 126.84(19) . . ?
C27 C32 P2 112.38(18) . . ?
C38 C33 C34 119.2(2) . . ?
C38 C33 P2 118.9(2) . . ?
C34 C33 P2 121.50(19) . . ?
C35 C34 C33 120.2(3) . . ?
C36 C35 C34 120.0(3) . . ?
C35 C36 C37 120.3(3) . . ?
C36 C37 C38 120.0(3) . . ?
C37 C38 C33 120.4(3) . . ?
C44 C39 C40 119.1(3) . . ?
C44 C39 P2 118.6(2) . . ?
C40 C39 P2 122.3(2) . . ?
C41 C40 C39 119.9(3) . . ?
C42 C41 C40 120.3(3) . . ?
C41 C42 C43 120.5(3) . . ?
C42 C43 C44 119.8(3) . . ?
C39 C44 C43 120.4(3) . . ?
N5 C45 C46 179.4(6) . . ?
N6 C47 C48 174.8(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Mo1 Mo2 N2 -5.11(11) . . . . ?
N4 Mo1 Mo2 N2 95.45(11) . . . . ?
N3 Mo1 Mo2 N2 -100.78(11) . . . . ?
Cl1 Mo1 Mo2 N2 131.79(8) . . . . ?
P1 Mo1 Mo2 N2 -120.53(8) . . . . ?
N1 Mo1 Mo2 N3 95.67(11) . . . . ?
N4 Mo1 Mo2 N3 -163.78(11) . . . . ?
Cl1 Mo1 Mo2 N3 -127.43(8) . . . . ?
P1 Mo1 Mo2 N3 -19.75(8) . . . . ?
N1 Mo1 Mo2 N4 -100.56(11) . . . . ?
N3 Mo1 Mo2 N4 163.78(11) . . . . ?
Cl1 Mo1 Mo2 N4 36.34(8) . . . . ?
P1 Mo1 Mo2 N4 144.02(8) . . . . ?
N1 Mo1 Mo2 Cl2 133.09(8) . . . . ?
N4 Mo1 Mo2 Cl2 -126.36(8) . . . . ?
N3 Mo1 Mo2 Cl2 37.42(8) . . . . ?
Cl1 Mo1 Mo2 Cl2 -90.01(3) . . . . ?
P1 Mo1 Mo2 Cl2 17.67(3) . . . . ?
N1 Mo1 Mo2 P2 -119.36(8) . . . . ?
N4 Mo1 Mo2 P2 -18.80(8) . . . . ?
N3 Mo1 Mo2 P2 144.97(8) . . . . ?
Cl1 Mo1 Mo2 P2 17.54(3) . . . . ?
P1 Mo1 Mo2 P2 125.22(3) . . . . ?
N1 Mo1 P1 C14 -94.58(11) . . . . ?
N4 Mo1 P1 C14 85.33(14) . . . . ?
N3 Mo1 P1 C14 14.69(10) . . . . ?
Cl1 Mo1 P1 C14 162.57(8) . . . . ?
Mo2 Mo1 P1 C14 29.56(8) . . . . ?
N1 Mo1 P1 C21 23.38(12) . . . . ?
N4 Mo1 P1 C21 -156.71(14) . . . . ?
N3 Mo1 P1 C21 132.65(11) . . . . ?
Cl1 Mo1 P1 C21 -79.48(10) . . . . ?
Mo2 Mo1 P1 C21 147.52(9) . . . . ?
N1 Mo1 P1 C15 153.14(12) . . . . ?
N4 Mo1 P1 C15 -26.95(15) . . . . ?
N3 Mo1 P1 C15 -97.58(11) . . . . ?
Cl1 Mo1 P1 C15 50.29(9) . . . . ?
Mo2 Mo1 P1 C15 -82.72(9) . . . . ?
N2 Mo2 P2 C32 -93.65(11) . . . . ?
N3 Mo2 P2 C32 84.85(14) . . . . ?
N4 Mo2 P2 C32 13.74(10) . . . . ?
Cl2 Mo2 P2 C32 160.92(8) . . . . ?
Mo1 Mo2 P2 C32 27.89(8) . . . . ?
N2 Mo2 P2 C33 22.33(12) . . . . ?
N3 Mo2 P2 C33 -159.17(15) . . . . ?
N4 Mo2 P2 C33 129.72(11) . . . . ?
Cl2 Mo2 P2 C33 -83.10(9) . . . . ?
Mo1 Mo2 P2 C33 143.87(9) . . . . ?
N2 Mo2 P2 C39 150.55(12) . . . . ?
N3 Mo2 P2 C39 -30.95(16) . . . . ?
N4 Mo2 P2 C39 -102.06(11) . . . . ?
Cl2 Mo2 P2 C39 45.12(10) . . . . ?
Mo1 Mo2 P2 C39 -87.91(10) . . . . ?
N4 Mo1 N1 C1 47.8(7) . . . . ?
N3 Mo1 N1 C1 151.3(6) . . . . ?
Cl1 Mo1 N1 C1 -47.3(7) . . . . ?
P1 Mo1 N1 C1 -132.2(7) . . . . ?
Mo2 Mo1 N1 C1 100.3(7) . . . . ?
Mo1 N1 C1 C2 -17.8(8) . . . . ?
Mo1 N1 C1 C4 -139.4(6) . . . . ?
Mo1 N1 C1 C3 101.0(7) . . . . ?
N3 Mo2 N2 C5 -9.3(10) . . . . ?
N4 Mo2 N2 C5 93.0(10) . . . . ?
Cl2 Mo2 N2 C5 -105.6(10) . . . . ?
P2 Mo2 N2 C5 169.9(10) . . . . ?
Mo1 Mo2 N2 C5 42.6(10) . . . . ?
Mo2 N2 C5 C7 -97.8(10) . . . . ?
Mo2 N2 C5 C6 23.6(11) . . . . ?
Mo2 N2 C5 C8 143.0(9) . . . . ?
N2 Mo2 N3 C9 -77.8(3) . . . . ?
N4 Mo2 N3 C9 170.2(3) . . . . ?
Cl2 Mo2 N3 C9 29.5(3) . . . . ?
P2 Mo2 N3 C9 103.8(3) . . . . ?
Mo1 Mo2 N3 C9 -178.0(3) . . . . ?
N2 Mo2 N3 Mo1 100.16(9) . . . . ?
N4 Mo2 N3 Mo1 -11.85(8) . . . . ?
Cl2 Mo2 N3 Mo1 -152.48(6) . . . . ?
P2 Mo2 N3 Mo1 -78.23(13) . . . . ?
N1 Mo1 N3 C9 73.3(2) . . . . ?
N4 Mo1 N3 C9 -169.6(2) . . . . ?
Cl1 Mo1 N3 C9 -76.9(2) . . . . ?
P1 Mo1 N3 C9 -19.30(19) . . . . ?
Mo2 Mo1 N3 C9 178.5(2) . . . . ?
N1 Mo1 N3 Mo2 -105.19(9) . . . . ?
N4 Mo1 N3 Mo2 11.91(8) . . . . ?
Cl1 Mo1 N3 Mo2 104.63(8) . . . . ?
P1 Mo1 N3 Mo2 162.23(7) . . . . ?
Mo2 N3 C9 C10 12.8(4) . . . . ?
Mo1 N3 C9 C10 -164.55(18) . . . . ?
Mo2 N3 C9 C14 -166.5(2) . . . . ?
Mo1 N3 C9 C14 16.1(3) . . . . ?
N3 C9 C10 C11 -177.8(2) . . . . ?
C14 C9 C10 C11 1.5(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C9 1.0(4) . . . . ?
C12 C13 C14 P1 174.9(2) . . . . ?
C10 C9 C14 C13 -1.8(4) . . . . ?
N3 C9 C14 C13 177.6(2) . . . . ?
C10 C9 C14 P1 -176.45(18) . . . . ?
N3 C9 C14 P1 2.9(3) . . . . ?
C21 P1 C14 C13 48.0(2) . . . . ?
C15 P1 C14 C13 -66.1(2) . . . . ?
Mo1 P1 C14 C13 172.4(2) . . . . ?
C21 P1 C14 C9 -137.78(18) . . . . ?
C15 P1 C14 C9 108.16(19) . . . . ?
Mo1 P1 C14 C9 -13.31(18) . . . . ?
C14 P1 C15 C20 86.7(3) . . . . ?
C21 P1 C15 C20 -28.4(3) . . . . ?
Mo1 P1 C15 C20 -163.0(2) . . . . ?
C14 P1 C15 C16 -89.0(2) . . . . ?
C21 P1 C15 C16 155.9(2) . . . . ?
Mo1 P1 C15 C16 21.3(2) . . . . ?
C20 C15 C16 C17 -0.9(4) . . . . ?
P1 C15 C16 C17 175.0(2) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C18 C19 C20 C15 0.3(5) . . . . ?
C16 C15 C20 C19 0.2(4) . . . . ?
P1 C15 C20 C19 -175.4(2) . . . . ?
C14 P1 C21 C26 22.4(3) . . . . ?
C15 P1 C21 C26 134.6(2) . . . . ?
Mo1 P1 C21 C26 -91.3(2) . . . . ?
C14 P1 C21 C22 -164.1(2) . . . . ?
C15 P1 C21 C22 -51.9(2) . . . . ?
Mo1 P1 C21 C22 82.2(2) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
P1 C21 C22 C23 -173.9(2) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 C21 0.4(5) . . . . ?
C22 C21 C26 C25 0.2(4) . . . . ?
P1 C21 C26 C25 173.6(2) . . . . ?
N1 Mo1 N4 C27 -72.8(3) . . . . ?
N3 Mo1 N4 C27 173.0(3) . . . . ?
Cl1 Mo1 N4 C27 31.7(3) . . . . ?
P1 Mo1 N4 C27 107.3(3) . . . . ?
Mo2 Mo1 N4 C27 -175.2(3) . . . . ?
N1 Mo1 N4 Mo2 102.41(10) . . . . ?
N3 Mo1 N4 Mo2 -11.82(8) . . . . ?
Cl1 Mo1 N4 Mo2 -153.14(6) . . . . ?
P1 Mo1 N4 Mo2 -77.50(12) . . . . ?
N2 Mo2 N4 C27 73.1(2) . . . . ?
N3 Mo2 N4 C27 -171.7(2) . . . . ?
Cl2 Mo2 N4 C27 -78.1(2) . . . . ?
P2 Mo2 N4 C27 -20.35(18) . . . . ?
Mo1 Mo2 N4 C27 176.4(2) . . . . ?
N2 Mo2 N4 Mo1 -103.28(9) . . . . ?
N3 Mo2 N4 Mo1 11.95(8) . . . . ?
Cl2 Mo2 N4 Mo1 105.51(8) . . . . ?
P2 Mo2 N4 Mo1 163.26(7) . . . . ?
Mo1 N4 C27 C28 12.6(4) . . . . ?
Mo2 N4 C27 C28 -161.16(18) . . . . ?
Mo1 N4 C27 C32 -166.6(2) . . . . ?
Mo2 N4 C27 C32 19.7(3) . . . . ?
N4 C27 C28 C29 -177.7(2) . . . . ?
C32 C27 C28 C29 1.5(3) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C30 C31 C32 C27 1.9(4) . . . . ?
C30 C31 C32 P2 179.5(2) . . . . ?
C28 C27 C32 C31 -2.5(3) . . . . ?
N4 C27 C32 C31 176.7(2) . . . . ?
C28 C27 C32 P2 179.57(18) . . . . ?
N4 C27 C32 P2 -1.2(3) . . . . ?
C33 P2 C32 C31 51.6(3) . . . . ?
C39 P2 C32 C31 -62.8(2) . . . . ?
Mo2 P2 C32 C31 171.9(2) . . . . ?
C33 P2 C32 C27 -130.68(18) . . . . ?
C39 P2 C32 C27 114.93(18) . . . . ?
Mo2 P2 C32 C27 -10.36(18) . . . . ?
C32 P2 C33 C38 -167.2(2) . . . . ?
C39 P2 C33 C38 -53.1(2) . . . . ?
Mo2 P2 C33 C38 81.4(2) . . . . ?
C32 P2 C33 C34 20.0(2) . . . . ?
C39 P2 C33 C34 134.1(2) . . . . ?
Mo2 P2 C33 C34 -91.4(2) . . . . ?
C38 C33 C34 C35 0.0(4) . . . . ?
P2 C33 C34 C35 172.8(2) . . . . ?
C33 C34 C35 C36 -0.8(4) . . . . ?
C34 C35 C36 C37 1.2(5) . . . . ?
C35 C36 C37 C38 -0.9(5) . . . . ?
C36 C37 C38 C33 0.1(4) . . . . ?
C34 C33 C38 C37 0.3(4) . . . . ?
P2 C33 C38 C37 -172.6(2) . . . . ?
C32 P2 C39 C44 -88.3(2) . . . . ?
C33 P2 C39 C44 156.2(2) . . . . ?
Mo2 P2 C39 C44 24.6(2) . . . . ?
C32 P2 C39 C40 88.7(2) . . . . ?
C33 P2 C39 C40 -26.8(3) . . . . ?
Mo2 P2 C39 C40 -158.5(2) . . . . ?
C44 C39 C40 C41 -0.3(4) . . . . ?
P2 C39 C40 C41 -177.3(2) . . . . ?
C39 C40 C41 C42 0.2(5) . . . . ?
C40 C41 C42 C43 0.6(5) . . . . ?
C41 C42 C43 C44 -1.2(5) . . . . ?
C40 C39 C44 C43 -0.3(4) . . . . ?
P2 C39 C44 C43 176.7(2) . . . . ?
C42 C43 C44 C39 1.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.877
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.084

#===END