# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1437525'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_audit_creation_date             2015-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H50 Cl Mo N3 Si'
_chemical_formula_sum            'C30 H50 Cl Mo N3 Si'
_chemical_formula_weight         612.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

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

_cell_length_a                   10.1926(8)
_cell_length_b                   10.7193(9)
_cell_length_c                   16.7763(17)
_cell_angle_alpha                71.491(3)
_cell_angle_beta                 86.247(5)
_cell_angle_gamma                69.622(3)
_cell_volume                     1627.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3641
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      29.185
_cell_measurement_theta_min      2.433
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.8456
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brownish-red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14571
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.28
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5446
_reflns_number_total             8098
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v7.46A (Bruker, 2008)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.46A (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.242
_refine_diff_density_min         -2.595
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         8098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0822P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1477
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C7A(H7A), C8A(H8A)
2.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F),
 C12A(H12D,H12E,H12F), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C3A(H3A), C4A(H4A), C5A(H5A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mo1 Mo -0.35765(4) 0.28945(4) -0.30466(2) 0.01712(11) Uani 1 d . . .
Si1 Si -0.24929(13) 0.32169(12) -0.47312(7) 0.0246(3) Uani 1 d . . .
Cl1 Cl -0.51623(12) 0.18246(11) -0.31821(7) 0.0282(2) Uani 1 d . . .
N1 N -0.4462(4) 0.4705(3) -0.3195(2) 0.0195(7) Uani 1 d . . .
N1A N -0.2958(4) 0.2072(3) -0.1997(2) 0.0208(7) Uani 1 d . . .
N1B N -0.1861(4) 0.2521(3) -0.3681(2) 0.0207(7) Uani 1 d . . .
C1 C -0.5053(4) 0.5852(4) -0.2898(2) 0.0178(8) Uani 1 d . . .
C2 C -0.4440(4) 0.6902(4) -0.3095(3) 0.0216(8) Uani 1 d . . .
C3 C -0.5034(5) 0.8032(4) -0.2776(3) 0.0253(9) Uani 1 d . . .
H3 H -0.4625 0.8740 -0.2892 0.030 Uiso 1 calc . . R
C4 C -0.6201(5) 0.8131(5) -0.2299(3) 0.0284(10) Uani 1 d . . .
H4 H -0.6581 0.8894 -0.2081 0.034 Uiso 1 calc . . R
C5 C -0.6815(5) 0.7110(4) -0.2139(3) 0.0241(9) Uani 1 d . . .
H5 H -0.7624 0.7192 -0.1816 0.029 Uiso 1 calc . . R
C6 C -0.6275(4) 0.5972(4) -0.2439(2) 0.0195(8) Uani 1 d . . .
C7 C -0.3239(5) 0.6867(5) -0.3673(3) 0.0264(9) Uani 1 d . . .
H7 H -0.2732 0.5869 -0.3643 0.032 Uiso 1 calc . . R
C8 C -0.7009(5) 0.4905(4) -0.2297(3) 0.0240(9) Uani 1 d . . .
H8 H -0.6687 0.4414 -0.2729 0.029 Uiso 1 calc . . R
C9 C -0.2174(6) 0.7439(8) -0.3450(4) 0.0565(17) Uani 1 d . . .
H9A H -0.1797 0.6911 -0.2871 0.085 Uiso 1 calc . . R
H9B H -0.2636 0.8432 -0.3502 0.085 Uiso 1 calc . . R
H9C H -0.1407 0.7338 -0.3836 0.085 Uiso 1 calc . . R
C10 C -0.3815(6) 0.7683(7) -0.4571(3) 0.0494(15) Uani 1 d . . .
H10A H -0.4492 0.7316 -0.4716 0.074 Uiso 1 calc . . R
H10B H -0.3045 0.7583 -0.4954 0.074 Uiso 1 calc . . R
H10C H -0.4281 0.8676 -0.4623 0.074 Uiso 1 calc . . R
C11 C -0.6619(6) 0.3798(5) -0.1439(3) 0.0371(12) Uani 1 d . . .
H11A H -0.5597 0.3351 -0.1368 0.056 Uiso 1 calc . . R
H11B H -0.7045 0.3090 -0.1395 0.056 Uiso 1 calc . . R
H11C H -0.6962 0.4239 -0.1000 0.056 Uiso 1 calc . . R
C12 C -0.8602(5) 0.5617(5) -0.2429(3) 0.0351(11) Uani 1 d . . .
H12A H -0.9039 0.4903 -0.2337 0.053 Uiso 1 calc . . R
H12B H -0.8838 0.6261 -0.3006 0.053 Uiso 1 calc . . R
H12C H -0.8950 0.6142 -0.2030 0.053 Uiso 1 calc . . R
C1A C -0.2565(4) 0.1509(4) -0.1144(2) 0.0182(8) Uani 1 d . . .
C2A C -0.2245(4) 0.2311(4) -0.0710(2) 0.0190(8) Uani 1 d . . .
C3A C -0.1791(5) 0.1665(5) 0.0136(2) 0.0239(9) Uani 1 d . . .
H3A H -0.1561 0.2182 0.0437 0.029 Uiso 1 calc . . R
C4A C -0.1671(5) 0.0294(5) 0.0543(3) 0.0260(9) Uani 1 d . . .
H4A H -0.1349 -0.0126 0.1118 0.031 Uiso 1 calc . . R
C5A C -0.2016(5) -0.0481(4) 0.0119(3) 0.0236(9) Uani 1 d . . .
H5A H -0.1943 -0.1422 0.0412 0.028 Uiso 1 calc . . R
C6A C -0.2467(4) 0.0101(4) -0.0728(2) 0.0193(8) Uani 1 d . . .
C7A C -0.2375(5) 0.3833(4) -0.1130(3) 0.0214(8) Uani 1 d . . .
H7A H -0.2625 0.4089 -0.1741 0.026 Uiso 1 calc . . R
C8A C -0.2906(5) -0.0732(4) -0.1172(3) 0.0247(9) Uani 1 d . . .
H8A H -0.3007 -0.0211 -0.1788 0.030 Uiso 1 calc . . R
C9A C -0.3557(5) 0.4784(5) -0.0750(3) 0.0300(10) Uani 1 d . . .
H9AA H -0.4432 0.4626 -0.0806 0.045 Uiso 1 calc . . R
H9AB H -0.3674 0.5768 -0.1047 0.045 Uiso 1 calc . . R
H9AC H -0.3320 0.4567 -0.0152 0.045 Uiso 1 calc . . R
C10A C -0.1002(5) 0.4072(5) -0.1052(3) 0.0302(10) Uani 1 d . . .
H10D H -0.0257 0.3464 -0.1300 0.045 Uiso 1 calc . . R
H10E H -0.0751 0.3851 -0.0457 0.045 Uiso 1 calc . . R
H10F H -0.1117 0.5055 -0.1350 0.045 Uiso 1 calc . . R
C11A C -0.4330(6) -0.0831(6) -0.0889(3) 0.0383(12) Uani 1 d . . .
H11D H -0.5018 0.0114 -0.0986 0.058 Uiso 1 calc . . R
H11E H -0.4255 -0.1360 -0.0288 0.058 Uiso 1 calc . . R
H11F H -0.4631 -0.1311 -0.1212 0.058 Uiso 1 calc . . R
C12A C -0.1813(6) -0.2194(5) -0.1043(3) 0.0389(12) Uani 1 d . . .
H12D H -0.2142 -0.2691 -0.1340 0.058 Uiso 1 calc . . R
H12E H -0.1672 -0.2721 -0.0440 0.058 Uiso 1 calc . . R
H12F H -0.0924 -0.2106 -0.1265 0.058 Uiso 1 calc . . R
C13 C -0.0355(4) 0.1738(4) -0.3369(2) 0.0223(9) Uani 1 d . . .
C14 C -0.0174(5) 0.0236(5) -0.2861(4) 0.0420(13) Uani 1 d . . .
H14A H -0.0432 -0.0219 -0.3217 0.063 Uiso 1 calc . . R
H14B H -0.0778 0.0226 -0.2381 0.063 Uiso 1 calc . . R
H14C H 0.0807 -0.0271 -0.2655 0.063 Uiso 1 calc . . R
C15 C 0.0604(5) 0.1755(6) -0.4103(3) 0.0382(12) Uani 1 d . . .
H15A H 0.0375 0.1281 -0.4458 0.057 Uiso 1 calc . . R
H15B H 0.1581 0.1268 -0.3888 0.057 Uiso 1 calc . . R
H15C H 0.0473 0.2728 -0.4436 0.057 Uiso 1 calc . . R
C16 C 0.0035(5) 0.2486(6) -0.2828(3) 0.0382(12) Uani 1 d . . .
H16A H -0.0093 0.3454 -0.3169 0.057 Uiso 1 calc . . R
H16B H 0.1016 0.1994 -0.2621 0.057 Uiso 1 calc . . R
H16C H -0.0570 0.2486 -0.2349 0.057 Uiso 1 calc . . R
C17 C -0.2222(5) 0.1871(5) -0.5267(3) 0.0337(11) Uani 1 d . . .
H17A H -0.1854 0.2173 -0.5822 0.051 Uiso 1 calc . . R
H17B H -0.3118 0.1757 -0.5333 0.051 Uiso 1 calc . . R
H17C H -0.1553 0.0974 -0.4927 0.051 Uiso 1 calc . . R
C18 C -0.1970(6) 0.4710(5) -0.5383(3) 0.0392(12) Uani 1 d . . .
H18A H -0.1643 0.4562 -0.5920 0.059 Uiso 1 calc . . R
H18B H -0.1214 0.4774 -0.5084 0.059 Uiso 1 calc . . R
H18C H -0.2777 0.5583 -0.5490 0.059 Uiso 1 calc . . R
H1 H -0.387(4) 0.370(4) -0.458(3) 0.013(10) Uiso 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Si1 2.9264(12) . ?
Mo1 Cl1 2.3418(12) . ?
Mo1 N1 1.773(3) . ?
Mo1 N1A 1.745(3) . ?
Mo1 N1B 1.972(3) . ?
Si1 N1B 1.748(4) . ?
Si1 C17 1.865(5) . ?
Si1 C18 1.857(5) . ?
Si1 H1 1.36(4) . ?
N1 C1 1.398(5) . ?
N1A C1A 1.390(5) . ?
N1B C13 1.505(5) . ?
C1 C2 1.412(6) . ?
C1 C6 1.409(6) . ?
C2 C3 1.405(6) . ?
C2 C7 1.509(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
C6 C8 1.525(6) . ?
C7 H7 1.0000 . ?
C7 C9 1.535(7) . ?
C7 C10 1.517(6) . ?
C8 H8 1.0000 . ?
C8 C11 1.517(6) . ?
C8 C12 1.531(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1A C2A 1.414(6) . ?
C1A C6A 1.418(5) . ?
C2A C3A 1.395(5) . ?
C2A C7A 1.519(5) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.374(6) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.390(6) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.394(5) . ?
C6A C8A 1.516(6) . ?
C7A H7A 1.0000 . ?
C7A C9A 1.535(6) . ?
C7A C10A 1.528(6) . ?
C8A H8A 1.0000 . ?
C8A C11A 1.526(7) . ?
C8A C12A 1.531(6) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 C14 1.515(6) . ?
C13 C15 1.521(6) . ?
C13 C16 1.534(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
Cl1 Mo1 Si1 97.45(4) . . ?
N1 Mo1 Si1 96.71(11) . . ?
N1 Mo1 Cl1 110.47(12) . . ?
N1 Mo1 N1B 113.11(14) . . ?
N1A Mo1 Si1 138.96(12) . . ?
N1A Mo1 Cl1 103.24(12) . . ?
N1A Mo1 N1 108.33(16) . . ?
N1A Mo1 N1B 103.65(15) . . ?
N1B Mo1 Si1 35.48(10) . . ?
N1B Mo1 Cl1 116.97(11) . . ?
Mo1 Si1 H1 56.1(17) . . ?
N1B Si1 Mo1 40.92(12) . . ?
N1B Si1 C17 113.98(19) . . ?
N1B Si1 C18 115.3(2) . . ?
N1B Si1 H1 97.0(17) . . ?
C17 Si1 Mo1 122.13(17) . . ?
C17 Si1 H1 108.0(17) . . ?
C18 Si1 Mo1 125.80(17) . . ?
C18 Si1 C17 112.1(2) . . ?
C18 Si1 H1 109.1(16) . . ?
C1 N1 Mo1 152.7(3) . . ?
C1A N1A Mo1 174.9(3) . . ?
Si1 N1B Mo1 103.60(17) . . ?
C13 N1B Mo1 130.0(3) . . ?
C13 N1B Si1 126.3(3) . . ?
N1 C1 C2 119.0(4) . . ?
N1 C1 C6 119.9(4) . . ?
C6 C1 C2 121.1(4) . . ?
C1 C2 C7 121.2(4) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C7 120.6(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C8 120.9(4) . . ?
C5 C6 C1 118.2(4) . . ?
C5 C6 C8 120.8(4) . . ?
C2 C7 H7 107.9 . . ?
C2 C7 C9 114.5(4) . . ?
C2 C7 C10 109.3(4) . . ?
C9 C7 H7 107.9 . . ?
C10 C7 H7 107.9 . . ?
C10 C7 C9 109.3(4) . . ?
C6 C8 H8 107.3 . . ?
C6 C8 C12 111.7(4) . . ?
C11 C8 C6 112.2(4) . . ?
C11 C8 H8 107.3 . . ?
C11 C8 C12 110.7(4) . . ?
C12 C8 H8 107.3 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1A C1A C2A 120.8(3) . . ?
N1A C1A C6A 118.0(4) . . ?
C2A C1A C6A 121.1(3) . . ?
C1A C2A C7A 122.5(3) . . ?
C3A C2A C1A 118.0(4) . . ?
C3A C2A C7A 119.4(4) . . ?
C2A C3A H3A 119.3 . . ?
C4A C3A C2A 121.4(4) . . ?
C4A C3A H3A 119.3 . . ?
C3A C4A H4A 119.8 . . ?
C3A C4A C5A 120.4(4) . . ?
C5A C4A H4A 119.8 . . ?
C4A C5A H5A 119.5 . . ?
C4A C5A C6A 121.0(4) . . ?
C6A C5A H5A 119.5 . . ?
C1A C6A C8A 121.5(3) . . ?
C5A C6A C1A 118.0(4) . . ?
C5A C6A C8A 120.5(4) . . ?
C2A C7A H7A 108.2 . . ?
C2A C7A C9A 109.9(3) . . ?
C2A C7A C10A 112.0(3) . . ?
C9A C7A H7A 108.2 . . ?
C10A C7A H7A 108.2 . . ?
C10A C7A C9A 110.2(4) . . ?
C6A C8A H8A 107.7 . . ?
C6A C8A C11A 110.4(4) . . ?
C6A C8A C12A 112.5(4) . . ?
C11A C8A H8A 107.7 . . ?
C11A C8A C12A 110.7(4) . . ?
C12A C8A H8A 107.7 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8A C11A H11D 109.5 . . ?
C8A C11A H11E 109.5 . . ?
C8A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C8A C12A H12D 109.5 . . ?
C8A C12A H12E 109.5 . . ?
C8A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
N1B C13 C14 109.6(4) . . ?
N1B C13 C15 110.6(3) . . ?
N1B C13 C16 108.2(3) . . ?
C14 C13 C15 109.6(4) . . ?
C14 C13 C16 110.9(4) . . ?
C15 C13 C16 108.0(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 Si1 N1B C13 176.1(4) . . . . ?
Mo1 N1 C1 C2 114.0(6) . . . . ?
Mo1 N1 C1 C6 -68.4(8) . . . . ?
Mo1 N1A C1A C2A -59(4) . . . . ?
Mo1 N1A C1A C6A 122(3) . . . . ?
Mo1 N1B C13 C14 60.3(5) . . . . ?
Mo1 N1B C13 C15 -178.8(3) . . . . ?
Mo1 N1B C13 C16 -60.8(5) . . . . ?
Si1 Mo1 N1 C1 -157.3(6) . . . . ?
Si1 Mo1 N1A C1A 153(3) . . . . ?
Si1 Mo1 N1B C13 -175.9(5) . . . . ?
Si1 N1B C13 C14 -114.8(4) . . . . ?
Si1 N1B C13 C15 6.2(5) . . . . ?
Si1 N1B C13 C16 124.2(4) . . . . ?
Cl1 Mo1 Si1 N1B -127.20(18) . . . . ?
Cl1 Mo1 Si1 C17 -36.7(2) . . . . ?
Cl1 Mo1 Si1 C18 144.3(2) . . . . ?
Cl1 Mo1 N1 C1 102.2(6) . . . . ?
Cl1 Mo1 N1A C1A -89(3) . . . . ?
Cl1 Mo1 N1B Si1 62.39(17) . . . . ?
Cl1 Mo1 N1B C13 -113.5(3) . . . . ?
N1 Mo1 Si1 N1B 121.1(2) . . . . ?
N1 Mo1 Si1 C17 -148.5(2) . . . . ?
N1 Mo1 Si1 C18 32.6(2) . . . . ?
N1 Mo1 N1A C1A 28(4) . . . . ?
N1 Mo1 N1B Si1 -67.7(2) . . . . ?
N1 Mo1 N1B C13 116.4(3) . . . . ?
N1 C1 C2 C3 -178.7(4) . . . . ?
N1 C1 C2 C7 5.0(6) . . . . ?
N1 C1 C6 C5 178.6(3) . . . . ?
N1 C1 C6 C8 -3.2(5) . . . . ?
N1A Mo1 Si1 N1B -7.1(2) . . . . ?
N1A Mo1 Si1 C17 83.4(3) . . . . ?
N1A Mo1 Si1 C18 -95.5(3) . . . . ?
N1A Mo1 N1 C1 -10.2(7) . . . . ?
N1A Mo1 N1B Si1 175.22(17) . . . . ?
N1A Mo1 N1B C13 -0.7(4) . . . . ?
N1A C1A C2A C3A -176.9(4) . . . . ?
N1A C1A C2A C7A 2.9(6) . . . . ?
N1A C1A C6A C5A 177.4(4) . . . . ?
N1A C1A C6A C8A -5.7(6) . . . . ?
N1B Mo1 Si1 C17 90.5(3) . . . . ?
N1B Mo1 Si1 C18 -88.4(3) . . . . ?
N1B Mo1 N1 C1 -124.6(6) . . . . ?
N1B Mo1 N1A C1A 149(3) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C1 C2 C7 C9 -146.1(5) . . . . ?
C1 C2 C7 C10 90.9(5) . . . . ?
C1 C6 C8 C11 98.5(5) . . . . ?
C1 C6 C8 C12 -136.6(4) . . . . ?
C2 C1 C6 C5 -3.9(6) . . . . ?
C2 C1 C6 C8 174.3(4) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C2 C7 C9 37.7(6) . . . . ?
C3 C2 C7 C10 -85.2(5) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C4 C5 C6 C1 1.6(6) . . . . ?
C4 C5 C6 C8 -176.6(4) . . . . ?
C5 C6 C8 C11 -83.4(5) . . . . ?
C5 C6 C8 C12 41.6(5) . . . . ?
C6 C1 C2 C3 3.7(6) . . . . ?
C6 C1 C2 C7 -172.6(4) . . . . ?
C7 C2 C3 C4 175.0(4) . . . . ?
C1A C2A C3A C4A -0.8(6) . . . . ?
C1A C2A C7A C9A 113.0(4) . . . . ?
C1A C2A C7A C10A -124.1(4) . . . . ?
C1A C6A C8A C11A -103.3(5) . . . . ?
C1A C6A C8A C12A 132.5(4) . . . . ?
C2A C1A C6A C5A -1.3(6) . . . . ?
C2A C1A C6A C8A 175.6(4) . . . . ?
C2A C3A C4A C5A -0.7(7) . . . . ?
C3A C2A C7A C9A -67.2(5) . . . . ?
C3A C2A C7A C10A 55.7(5) . . . . ?
C3A C4A C5A C6A 1.1(7) . . . . ?
C4A C5A C6A C1A -0.1(6) . . . . ?
C4A C5A C6A C8A -177.1(4) . . . . ?
C5A C6A C8A C11A 73.6(5) . . . . ?
C5A C6A C8A C12A -50.6(6) . . . . ?
C6A C1A C2A C3A 1.8(6) . . . . ?
C6A C1A C2A C7A -178.4(4) . . . . ?
C7A C2A C3A C4A 179.4(4) . . . . ?
C17 Si1 N1B Mo1 -112.1(2) . . . . ?
C17 Si1 N1B C13 64.0(4) . . . . ?
C18 Si1 N1B Mo1 116.2(2) . . . . ?
C18 Si1 N1B C13 -67.7(4) . . . . ?

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

data_gn033
_database_code_depnum_ccdc_archive 'CCDC 1437526'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H53 Mo N3 Si'
_chemical_formula_weight         591.79

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'
Si Si 0.0817 0.0704 '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'

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

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

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

_cell_length_a                   10.8122(14)
_cell_length_b                   10.8705(14)
_cell_length_c                   16.219(2)
_cell_angle_alpha                108.896(2)
_cell_angle_beta                 90.882(3)
_cell_angle_gamma                110.844(2)
_cell_volume                     1667.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2565
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      22.09

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.451
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6227
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11842
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         24.855
_diffrn_reflns_theta_full        24.855
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5716
_reflns_number_gt                4283
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.1350P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5716
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.63637(4) 0.32689(4) 0.30459(2) 0.03059(12) Uani 1 1 d . . . . .
Si1 Si 0.41760(12) 0.21263(13) 0.39256(8) 0.0432(3) Uani 1 1 d . . . . .
N1 N 0.4584(3) 0.1765(3) 0.2877(2) 0.0366(8) Uani 1 1 d . . . . .
N2 N 0.6432(3) 0.5003(3) 0.3336(2) 0.0322(8) Uani 1 1 d . . . . .
N3 N 0.7058(3) 0.2837(3) 0.2083(2) 0.0357(8) Uani 1 1 d . . . . .
C1 C 0.7873(4) 0.3415(5) 0.3986(3) 0.0507(12) Uani 1 1 d . . . . .
H1A H 0.7611 0.3659 0.4574 0.076 Uiso 1 1 calc R U . . .
H1B H 0.7972 0.2509 0.3829 0.076 Uiso 1 1 calc R U . . .
H1C H 0.8726 0.4144 0.3983 0.076 Uiso 1 1 calc R U . . .
C2 C 0.4121(5) 0.0826(5) 0.4440(3) 0.0641(15) Uani 1 1 d . . . . .
H2A H 0.4060 0.1206 0.5068 0.096 Uiso 1 1 calc R U . . .
H2B H 0.4936 0.0626 0.4374 0.096 Uiso 1 1 calc R U . . .
H2C H 0.3338 -0.0043 0.4153 0.096 Uiso 1 1 calc R U . . .
C3 C 0.2758(5) 0.2692(6) 0.4148(3) 0.0657(15) Uani 1 1 d . . . . .
H3A H 0.1934 0.1868 0.4056 0.098 Uiso 1 1 calc R U . . .
H3B H 0.2665 0.3174 0.3748 0.098 Uiso 1 1 calc R U . . .
H3C H 0.2922 0.3336 0.4759 0.098 Uiso 1 1 calc R U . . .
C4 C 0.3701(4) 0.0662(4) 0.2050(3) 0.0420(11) Uani 1 1 d . . . . .
C5 C 0.2513(5) -0.0371(6) 0.2285(3) 0.089(2) Uani 1 1 d . . . . .
H5A H 0.1939 -0.1090 0.1743 0.133 Uiso 1 1 calc R U . . .
H5B H 0.2836 -0.0823 0.2625 0.133 Uiso 1 1 calc R U . . .
H5C H 0.1999 0.0134 0.2636 0.133 Uiso 1 1 calc R U . . .
C6 C 0.3178(5) 0.1405(5) 0.1567(3) 0.0683(16) Uani 1 1 d . . . . .
H6A H 0.2595 0.0713 0.1021 0.102 Uiso 1 1 calc R U . . .
H6B H 0.2669 0.1889 0.1942 0.102 Uiso 1 1 calc R U . . .
H6C H 0.3933 0.2093 0.1425 0.102 Uiso 1 1 calc R U . . .
C7 C 0.4465(5) -0.0109(5) 0.1464(3) 0.0741(17) Uani 1 1 d . . . . .
H7A H 0.3863 -0.0820 0.0931 0.111 Uiso 1 1 calc R U . . .
H7B H 0.5205 0.0562 0.1299 0.111 Uiso 1 1 calc R U . . .
H7C H 0.4822 -0.0568 0.1781 0.111 Uiso 1 1 calc R U . . .
C8 C 0.6676(4) 0.6327(4) 0.3283(2) 0.0352(10) Uani 1 1 d . . . . .
C9 C 0.7990(4) 0.7323(4) 0.3495(3) 0.0437(11) Uani 1 1 d . . . . .
C10 C 0.8200(5) 0.8636(5) 0.3443(3) 0.0557(13) Uani 1 1 d . . . . .
H10A H 0.9082 0.9333 0.3579 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7165(6) 0.8935(5) 0.3201(3) 0.0639(15) Uani 1 1 d . . . . .
H11A H 0.7335 0.9837 0.3170 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5882(5) 0.7963(5) 0.3002(3) 0.0572(13) Uani 1 1 d . . . . .
H12A H 0.5175 0.8200 0.2836 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5593(4) 0.6620(4) 0.3039(3) 0.0416(11) Uani 1 1 d . . . . .
C14 C 0.9146(4) 0.6990(5) 0.3758(3) 0.0571(14) Uani 1 1 d . . . . .
H14A H 0.8772 0.6209 0.3994 0.069 Uiso 1 1 calc R U . . .
C15 C 1.0220(5) 0.8213(6) 0.4477(4) 0.0845(19) Uani 1 1 d . . . . .
H15A H 1.0933 0.7917 0.4611 0.127 Uiso 1 1 calc R U . . .
H15B H 1.0596 0.9008 0.4273 0.127 Uiso 1 1 calc R U . . .
H15C H 0.9822 0.8500 0.5010 0.127 Uiso 1 1 calc R U . . .
C16 C 0.9781(6) 0.6458(6) 0.2965(4) 0.0815(18) Uani 1 1 d . . . . .
H16A H 1.0527 0.6249 0.3151 0.122 Uiso 1 1 calc R U . . .
H16B H 0.9114 0.5601 0.2535 0.122 Uiso 1 1 calc R U . . .
H16C H 1.0114 0.7179 0.2696 0.122 Uiso 1 1 calc R U . . .
C17 C 0.4163(4) 0.5580(5) 0.2842(3) 0.0478(12) Uani 1 1 d . . . . .
H17A H 0.4179 0.4656 0.2820 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3382(5) 0.6026(6) 0.3575(3) 0.0786(18) Uani 1 1 d . . . . .
H18A H 0.2457 0.5338 0.3434 0.118 Uiso 1 1 calc R U . . .
H18B H 0.3799 0.6075 0.4131 0.118 Uiso 1 1 calc R U . . .
H18C H 0.3384 0.6952 0.3632 0.118 Uiso 1 1 calc R U . . .
C19 C 0.3438(6) 0.5353(6) 0.1967(3) 0.0797(17) Uani 1 1 d . . . . .
H19A H 0.2519 0.4670 0.1879 0.119 Uiso 1 1 calc R U . . .
H19B H 0.3422 0.6248 0.1965 0.119 Uiso 1 1 calc R U . . .
H19C H 0.3904 0.4994 0.1491 0.119 Uiso 1 1 calc R U . . .
C20 C 0.7747(4) 0.2826(4) 0.1364(3) 0.0342(10) Uani 1 1 d . . . . .
C21 C 0.8576(4) 0.2055(4) 0.1195(3) 0.0402(11) Uani 1 1 d . . . . .
C22 C 0.9345(4) 0.2138(5) 0.0524(3) 0.0486(12) Uani 1 1 d . . . . .
H22A H 0.9929 0.1643 0.0408 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9277(5) 0.2925(5) 0.0023(3) 0.0557(14) Uani 1 1 d . . . . .
H23A H 0.9826 0.2991 -0.0425 0.067 Uiso 1 1 calc R U . . .
C24 C 0.8414(5) 0.3614(5) 0.0174(3) 0.0486(12) Uani 1 1 d . . . . .
H24A H 0.8356 0.4130 -0.0189 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7629(4) 0.3587(4) 0.0831(3) 0.0382(10) Uani 1 1 d . . . . .
C26 C 0.6644(4) 0.4297(4) 0.0949(3) 0.0445(11) Uani 1 1 d . . . . .
H26A H 0.6312 0.4317 0.1523 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5443(5) 0.3437(5) 0.0212(3) 0.0601(14) Uani 1 1 d . . . . .
H27A H 0.4803 0.3902 0.0291 0.090 Uiso 1 1 calc R U . . .
H27B H 0.5751 0.3369 -0.0360 0.090 Uiso 1 1 calc R U . . .
H27C H 0.5009 0.2492 0.0235 0.090 Uiso 1 1 calc R U . . .
C28 C 0.7240(5) 0.5807(5) 0.0964(3) 0.0614(14) Uani 1 1 d . . . . .
H28A H 0.6550 0.6207 0.1042 0.092 Uiso 1 1 calc R U . . .
H28B H 0.7980 0.6371 0.1452 0.092 Uiso 1 1 calc R U . . .
H28C H 0.7574 0.5813 0.0406 0.092 Uiso 1 1 calc R U . . .
C29 C 0.8653(5) 0.1187(5) 0.1743(3) 0.0510(12) Uani 1 1 d . . . . .
H29A H 0.7849 0.1036 0.2053 0.061 Uiso 1 1 calc R U . . .
C30 C 0.8633(7) -0.0252(6) 0.1202(4) 0.099(2) Uani 1 1 d . . . . .
H30A H 0.8685 -0.0759 0.1595 0.148 Uiso 1 1 calc R U . . .
H30B H 0.7802 -0.0785 0.0784 0.148 Uiso 1 1 calc R U . . .
H30C H 0.9400 -0.0141 0.0879 0.148 Uiso 1 1 calc R U . . .
C31 C 0.9888(5) 0.2011(7) 0.2450(4) 0.0840(19) Uani 1 1 d . . . . .
H31A H 0.9934 0.1445 0.2804 0.126 Uiso 1 1 calc R U . . .
H31B H 1.0694 0.2228 0.2168 0.126 Uiso 1 1 calc R U . . .
H31C H 0.9828 0.2889 0.2832 0.126 Uiso 1 1 calc R U . . .
H H 0.532(3) 0.323(3) 0.429(2) 0.029(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N3 1.742(3) . ?
Mo1 N2 1.762(3) . ?
Mo1 N1 1.976(3) . ?
Mo1 C1 2.143(4) . ?
Mo1 Si1 2.8869(13) . ?
Si1 N1 1.719(3) . ?
Si1 C2 1.845(5) . ?
Si1 C3 1.845(5) . ?
Si1 H 1.34(3) . ?
N1 C4 1.500(5) . ?
N2 C8 1.400(5) . ?
N3 C20 1.392(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C7 1.513(6) . ?
C4 C6 1.520(6) . ?
C4 C5 1.524(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.398(5) . ?
C8 C13 1.401(6) . ?
C9 C10 1.395(6) . ?
C9 C14 1.510(6) . ?
C10 C11 1.357(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.367(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.402(6) . ?
C12 H12A 0.9500 . ?
C13 C17 1.510(6) . ?
C14 C16 1.512(7) . ?
C14 C15 1.528(6) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.513(6) . ?
C17 C18 1.519(6) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.406(5) . ?
C20 C25 1.409(5) . ?
C21 C22 1.387(6) . ?
C21 C29 1.511(6) . ?
C22 C23 1.374(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.370(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.372(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.505(6) . ?
C26 C28 1.527(6) . ?
C26 C27 1.533(6) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.518(6) . ?
C29 C31 1.528(6) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
N3 Mo1 N2 109.70(15) . . ?
N3 Mo1 N1 107.67(14) . . ?
N2 Mo1 N1 117.15(14) . . ?
N3 Mo1 C1 100.25(16) . . ?
N2 Mo1 C1 104.25(16) . . ?
N1 Mo1 C1 116.44(16) . . ?
N3 Mo1 Si1 142.10(11) . . ?
N2 Mo1 Si1 100.10(11) . . ?
N1 Mo1 Si1 35.55(9) . . ?
C1 Mo1 Si1 94.34(13) . . ?
N1 Si1 C2 115.3(2) . . ?
N1 Si1 C3 118.3(2) . . ?
C2 Si1 C3 110.9(2) . . ?
N1 Si1 Mo1 41.93(11) . . ?
C2 Si1 Mo1 122.89(18) . . ?
C3 Si1 Mo1 125.94(18) . . ?
N1 Si1 H 94.6(14) . . ?
C2 Si1 H 106.5(14) . . ?
C3 Si1 H 109.2(14) . . ?
Mo1 Si1 H 52.6(14) . . ?
C4 N1 Si1 126.6(3) . . ?
C4 N1 Mo1 130.6(3) . . ?
Si1 N1 Mo1 102.52(15) . . ?
C8 N2 Mo1 159.4(3) . . ?
C20 N3 Mo1 166.8(3) . . ?
Mo1 C1 H1A 109.5 . . ?
Mo1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Mo1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C7 111.4(3) . . ?
N1 C4 C6 107.3(3) . . ?
C7 C4 C6 109.5(4) . . ?
N1 C4 C5 109.8(4) . . ?
C7 C4 C5 110.4(4) . . ?
C6 C4 C5 108.4(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N2 118.8(4) . . ?
C9 C8 C13 122.3(4) . . ?
N2 C8 C13 118.8(4) . . ?
C10 C9 C8 117.5(4) . . ?
C10 C9 C14 120.9(4) . . ?
C8 C9 C14 121.6(4) . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 121.2(5) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C8 C13 C12 116.9(4) . . ?
C8 C13 C17 123.1(4) . . ?
C12 C13 C17 119.9(4) . . ?
C9 C14 C16 110.9(4) . . ?
C9 C14 C15 114.3(4) . . ?
C16 C14 C15 109.6(4) . . ?
C9 C14 H14A 107.2 . . ?
C16 C14 H14A 107.2 . . ?
C15 C14 H14A 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C19 113.5(4) . . ?
C13 C17 C18 110.8(4) . . ?
C19 C17 C18 109.6(4) . . ?
C13 C17 H17A 107.6 . . ?
C19 C17 H17A 107.6 . . ?
C18 C17 H17A 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 118.2(4) . . ?
N3 C20 C25 120.7(4) . . ?
C21 C20 C25 121.1(4) . . ?
C22 C21 C20 118.1(4) . . ?
C22 C21 C29 120.9(4) . . ?
C20 C21 C29 121.0(4) . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C25 122.5(5) . . ?
C23 C24 H24A 118.8 . . ?
C25 C24 H24A 118.8 . . ?
C24 C25 C20 117.5(4) . . ?
C24 C25 C26 121.0(4) . . ?
C20 C25 C26 121.5(4) . . ?
C25 C26 C28 113.6(4) . . ?
C25 C26 C27 109.6(4) . . ?
C28 C26 C27 109.3(4) . . ?
C25 C26 H26A 108.1 . . ?
C28 C26 H26A 108.1 . . ?
C27 C26 H26A 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 C30 113.5(4) . . ?
C21 C29 C31 109.7(4) . . ?
C30 C29 C31 111.0(5) . . ?
C21 C29 H29A 107.4 . . ?
C30 C29 H29A 107.4 . . ?
C31 C29 H29A 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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
C2 Si1 N1 C4 74.0(4) . . . . ?
C3 Si1 N1 C4 -60.7(4) . . . . ?
Mo1 Si1 N1 C4 -174.2(4) . . . . ?
C2 Si1 N1 Mo1 -111.8(2) . . . . ?
C3 Si1 N1 Mo1 113.5(2) . . . . ?
N3 Mo1 N2 C8 2.8(8) . . . . ?
N1 Mo1 N2 C8 -120.2(8) . . . . ?
C1 Mo1 N2 C8 109.5(8) . . . . ?
Si1 Mo1 N2 C8 -153.4(8) . . . . ?
N2 Mo1 N3 C20 18.9(13) . . . . ?
N1 Mo1 N3 C20 147.4(12) . . . . ?
C1 Mo1 N3 C20 -90.4(13) . . . . ?
Si1 Mo1 N3 C20 158.6(12) . . . . ?
Si1 N1 C4 C7 -137.7(4) . . . . ?
Mo1 N1 C4 C7 49.8(5) . . . . ?
Si1 N1 C4 C6 102.5(4) . . . . ?
Mo1 N1 C4 C6 -70.0(5) . . . . ?
Si1 N1 C4 C5 -15.1(5) . . . . ?
Mo1 N1 C4 C5 172.3(4) . . . . ?
Mo1 N2 C8 C9 -76.9(9) . . . . ?
Mo1 N2 C8 C13 104.6(8) . . . . ?
N2 C8 C9 C10 -179.4(4) . . . . ?
C13 C8 C9 C10 -1.0(6) . . . . ?
N2 C8 C9 C14 1.4(6) . . . . ?
C13 C8 C9 C14 179.9(4) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C14 C9 C10 C11 179.6(4) . . . . ?
C9 C10 C11 C12 0.1(8) . . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C9 C8 C13 C12 1.0(6) . . . . ?
N2 C8 C13 C12 179.5(4) . . . . ?
C9 C8 C13 C17 -177.5(4) . . . . ?
N2 C8 C13 C17 0.9(6) . . . . ?
C11 C12 C13 C8 -0.4(7) . . . . ?
C11 C12 C13 C17 178.2(4) . . . . ?
C10 C9 C14 C16 -86.4(5) . . . . ?
C8 C9 C14 C16 92.7(5) . . . . ?
C10 C9 C14 C15 38.1(6) . . . . ?
C8 C9 C14 C15 -142.8(4) . . . . ?
C8 C13 C17 C19 -128.2(5) . . . . ?
C12 C13 C17 C19 53.3(6) . . . . ?
C8 C13 C17 C18 108.0(5) . . . . ?
C12 C13 C17 C18 -70.5(6) . . . . ?
Mo1 N3 C20 C21 127.7(12) . . . . ?
Mo1 N3 C20 C25 -51.3(14) . . . . ?
N3 C20 C21 C22 -174.8(3) . . . . ?
C25 C20 C21 C22 4.2(6) . . . . ?
N3 C20 C21 C29 3.8(6) . . . . ?
C25 C20 C21 C29 -177.2(4) . . . . ?
C20 C21 C22 C23 -1.5(6) . . . . ?
C29 C21 C22 C23 179.9(4) . . . . ?
C21 C22 C23 C24 -1.5(7) . . . . ?
C22 C23 C24 C25 2.0(7) . . . . ?
C23 C24 C25 C20 0.7(6) . . . . ?
C23 C24 C25 C26 -177.0(4) . . . . ?
N3 C20 C25 C24 175.2(3) . . . . ?
C21 C20 C25 C24 -3.8(6) . . . . ?
N3 C20 C25 C26 -7.1(6) . . . . ?
C21 C20 C25 C26 173.8(4) . . . . ?
C24 C25 C26 C28 -49.2(5) . . . . ?
C20 C25 C26 C28 133.2(4) . . . . ?
C24 C25 C26 C27 73.4(5) . . . . ?
C20 C25 C26 C27 -104.2(4) . . . . ?
C22 C21 C29 C30 -44.7(6) . . . . ?
C20 C21 C29 C30 136.8(5) . . . . ?
C22 C21 C29 C31 80.2(5) . . . . ?
C20 C21 C29 C31 -98.4(5) . . . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.076



