# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_2a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H56 Mo N2 O3 Si2, 0.5(C6 H14)'
_chemical_formula_sum            'C43 H63 Mo N2 O3 Si2'
_chemical_formula_weight         808.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8339(11)
_cell_length_b                   21.296(2)
_cell_length_c                   17.1916(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.9590(10)
_cell_angle_gamma                90
_cell_volume                     4222.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    11901
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             1716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.406
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            34127
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.037
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9672
_reflns_number_gt                7949
_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       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_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)+(0.0545P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9672
_refine_ls_number_parameters     506
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_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 0.20240(2) 0.69142(2) 0.18877(2) 0.01958(7) Uani 1 1 d . . . . .
Si1 Si 0.09596(6) 0.60230(3) 0.09769(4) 0.02640(15) Uani 1 1 d . . . . .
Si2 Si 0.50142(5) 0.69199(3) 0.30590(4) 0.01960(14) Uani 1 1 d . . . . .
O1 O 0.32623(14) 0.65617(8) 0.05309(10) 0.0293(4) Uani 1 1 d . . . . .
O2 O 0.17217(15) 0.57082(8) 0.28529(11) 0.0359(4) Uani 1 1 d . . . . .
O3 O 0.37157(13) 0.70659(7) 0.26796(9) 0.0233(3) Uani 1 1 d . . . . .
N1 N 0.54202(16) 0.62614(8) 0.24501(11) 0.0210(4) Uani 1 1 d . . . . .
N2 N 0.59697(17) 0.47001(9) 0.11190(12) 0.0272(4) Uani 1 1 d . . . . .
C1 C 0.28269(19) 0.66690(11) 0.10678(13) 0.0231(5) Uani 1 1 d . . . . .
C2 C 0.1887(2) 0.61493(12) 0.24818(14) 0.0263(5) Uani 1 1 d . . . . .
C3 C 0.0499(2) 0.62094(13) -0.01238(14) 0.0335(6) Uani 1 1 d . . . . .
H3A H -0.0057 0.6557 -0.0204 0.040 Uiso 1 1 calc R U . . .
H3B H 0.0135 0.5838 -0.0413 0.040 Uiso 1 1 calc R U . . .
H3C H 0.1180 0.6329 -0.0325 0.040 Uiso 1 1 calc R U . . .
C4 C -0.0422(2) 0.57016(14) 0.12235(17) 0.0418(7) Uani 1 1 d . . . . .
H4A H -0.0499 0.5255 0.1085 0.050 Uiso 1 1 calc R U . . .
H4B H -0.1093 0.5931 0.0917 0.050 Uiso 1 1 calc R U . . .
H4C H -0.0383 0.5754 0.1795 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1870(2) 0.52913(11) 0.09967(15) 0.0312(5) Uani 1 1 d . . . . .
H5A H 0.2611 0.5402 0.0868 0.037 Uiso 1 1 calc R U . . .
H5B H 0.1458 0.4990 0.0603 0.037 Uiso 1 1 calc R U . . .
H5C H 0.2014 0.5103 0.1530 0.037 Uiso 1 1 calc R U . . .
C6 C 0.60149(19) 0.75895(10) 0.29531(13) 0.0218(5) Uani 1 1 d . . . . .
C7 C 0.6663(2) 0.79266(11) 0.36113(14) 0.0238(5) Uani 1 1 d . . . . .
C8 C 0.7472(2) 0.83721(11) 0.34983(14) 0.0267(5) Uani 1 1 d . . . . .
H8 H 0.7899 0.8594 0.3948 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7676(2) 0.85040(11) 0.27476(15) 0.0261(5) Uani 1 1 d . . . . .
C10 C 0.6972(2) 0.82115(11) 0.20994(14) 0.0249(5) Uani 1 1 d . . . . .
H10 H 0.7062 0.8314 0.1579 0.030 Uiso 1 1 calc R U . . .
C11 C 0.61367(19) 0.77727(10) 0.21792(13) 0.0228(5) Uani 1 1 d . . . . .
C12 C 0.6504(2) 0.78354(12) 0.44526(13) 0.0283(5) Uani 1 1 d . . . . .
H12A H 0.5679 0.7775 0.4440 0.034 Uiso 1 1 calc R U . . .
H12B H 0.6788 0.8207 0.4773 0.034 Uiso 1 1 calc R U . . .
H12C H 0.6940 0.7465 0.4689 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8631(2) 0.89448(12) 0.26367(16) 0.0355(6) Uani 1 1 d . . . . .
H13A H 0.8288 0.9318 0.2343 0.043 Uiso 1 1 calc R U . . .
H13B H 0.9129 0.8731 0.2335 0.043 Uiso 1 1 calc R U . . .
H13C H 0.9095 0.9070 0.3160 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5367(2) 0.75214(11) 0.14156(14) 0.0289(5) Uani 1 1 d . . . . .
H14A H 0.4670 0.7333 0.1535 0.035 Uiso 1 1 calc R U . . .
H14B H 0.5791 0.7202 0.1184 0.035 Uiso 1 1 calc R U . . .
H14C H 0.5144 0.7866 0.1035 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5335(2) 0.64984(10) 0.40580(13) 0.0231(5) Uani 1 1 d . . . . .
C16 C 0.4459(2) 0.63907(11) 0.44901(13) 0.0257(5) Uani 1 1 d . . . . .
C17 C 0.4691(2) 0.59924(11) 0.51569(14) 0.0289(5) Uani 1 1 d . . . . .
H17 H 0.4089 0.5915 0.5429 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5752(2) 0.57084(11) 0.54362(14) 0.0303(6) Uani 1 1 d . . . . .
C19 C 0.6616(2) 0.58370(11) 0.50378(14) 0.0315(6) Uani 1 1 d . . . . .
H19 H 0.7364 0.5661 0.5233 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6433(2) 0.62168(11) 0.43586(14) 0.0273(5) Uani 1 1 d . . . . .
C21 C 0.3297(2) 0.67070(12) 0.43021(14) 0.0316(6) Uani 1 1 d . . . . .
H21A H 0.3073 0.6798 0.3729 0.038 Uiso 1 1 calc R U . . .
H21B H 0.3339 0.7100 0.4604 0.038 Uiso 1 1 calc R U . . .
H21C H 0.2718 0.6429 0.4450 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5945(3) 0.52898(12) 0.61590(15) 0.0396(7) Uani 1 1 d . . . . .
H22A H 0.5987 0.5546 0.6638 0.048 Uiso 1 1 calc R U . . .
H22B H 0.6673 0.5058 0.6206 0.048 Uiso 1 1 calc R U . . .
H22C H 0.5300 0.4992 0.6104 0.048 Uiso 1 1 calc R U . . .
C23 C 0.7466(2) 0.63102(13) 0.39862(16) 0.0353(6) Uani 1 1 d . . . . .
H23A H 0.7403 0.6718 0.3716 0.042 Uiso 1 1 calc R U . . .
H23B H 0.7483 0.5975 0.3598 0.042 Uiso 1 1 calc R U . . .
H23C H 0.8182 0.6298 0.4404 0.042 Uiso 1 1 calc R U . . .
C24 C 0.47094(19) 0.57538(10) 0.23624(13) 0.0224(5) Uani 1 1 d . . . . .
H24 H 0.4061 0.5765 0.2603 0.027 Uiso 1 1 calc R U . . .
C25 C 0.48726(19) 0.52296(11) 0.19494(14) 0.0249(5) Uani 1 1 d . . . . .
H25 H 0.4356 0.4884 0.1920 0.030 Uiso 1 1 calc R U . . .
C26 C 0.58086(19) 0.51974(10) 0.15642(13) 0.0226(5) Uani 1 1 d . . . . .
C27 C 0.6564(2) 0.57209(11) 0.16803(14) 0.0262(5) Uani 1 1 d . . . . .
H27 H 0.7226 0.5722 0.1453 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6350(2) 0.62231(11) 0.21139(14) 0.0250(5) Uani 1 1 d . . . . .
H28 H 0.6879 0.6565 0.2185 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5165(2) 0.41759(12) 0.09947(17) 0.0375(6) Uani 1 1 d . . . . .
H29A H 0.4379 0.4330 0.0770 0.045 Uiso 1 1 calc R U . . .
H29B H 0.5183 0.3968 0.1506 0.045 Uiso 1 1 calc R U . . .
H29C H 0.5389 0.3876 0.0624 0.045 Uiso 1 1 calc R U . . .
C30 C 0.6953(2) 0.46886(12) 0.07398(16) 0.0364(6) Uani 1 1 d . . . . .
H30A H 0.7676 0.4704 0.1150 0.044 Uiso 1 1 calc R U . . .
H30B H 0.6913 0.5052 0.0386 0.044 Uiso 1 1 calc R U . . .
H30C H 0.6931 0.4302 0.0428 0.044 Uiso 1 1 calc R U . . .
C31 C 0.1637(2) 0.78583(12) 0.25338(14) 0.0297(6) Uani 1 1 d . . . . .
C32 C 0.0616(2) 0.74999(12) 0.23978(14) 0.0287(5) Uani 1 1 d . . . . .
C33 C 0.0215(2) 0.74289(12) 0.15547(14) 0.0289(5) Uani 1 1 d . . . . .
C34 C 0.1000(2) 0.77558(12) 0.11682(14) 0.0290(5) Uani 1 1 d . . . . .
C35 C 0.1893(2) 0.80082(11) 0.17767(15) 0.0297(6) Uani 1 1 d . . . . .
C36 C 0.2325(3) 0.81009(12) 0.33152(17) 0.0429(7) Uani 1 1 d . . . . .
H36A H 0.3138 0.7976 0.3382 0.052 Uiso 1 1 calc R U . . .
H36B H 0.2015 0.7926 0.3752 0.052 Uiso 1 1 calc R U . . .
H36C H 0.2272 0.8560 0.3323 0.052 Uiso 1 1 calc R U . . .
C37 C 0.0004(2) 0.72626(14) 0.30163(16) 0.0415(7) Uani 1 1 d . . . . .
H37A H -0.0559 0.7577 0.3105 0.050 Uiso 1 1 calc R U . . .
H37B H 0.0572 0.7185 0.3517 0.050 Uiso 1 1 calc R U . . .
H37C H -0.0402 0.6871 0.2830 0.050 Uiso 1 1 calc R U . . .
C38 C -0.0991(2) 0.72242(15) 0.11524(18) 0.0445(7) Uani 1 1 d . . . . .
H38A H -0.0977 0.7022 0.0643 0.053 Uiso 1 1 calc R U . . .
H38B H -0.1503 0.7591 0.1056 0.053 Uiso 1 1 calc R U . . .
H38C H -0.1280 0.6926 0.1497 0.053 Uiso 1 1 calc R U . . .
C39 C 0.0813(3) 0.78697(14) 0.02929(15) 0.0402(7) Uani 1 1 d . . . . .
H39A H 0.1555 0.7837 0.0132 0.048 Uiso 1 1 calc R U . . .
H39B H 0.0488 0.8291 0.0167 0.048 Uiso 1 1 calc R U . . .
H39C H 0.0272 0.7556 0.0004 0.048 Uiso 1 1 calc R U . . .
C40 C 0.2891(2) 0.84079(13) 0.16701(19) 0.0466(7) Uani 1 1 d . . . . .
H40A H 0.2741 0.8847 0.1784 0.056 Uiso 1 1 calc R U . . .
H40B H 0.2983 0.8371 0.1119 0.056 Uiso 1 1 calc R U . . .
H40C H 0.3603 0.8266 0.2037 0.056 Uiso 1 1 calc R U . . .
C41A C 1.0863(7) 0.5246(3) 0.6875(4) 0.0694(18) Uani 0.690(7) 1 d D U P A 1
H41A H 1.0776 0.5704 0.6860 0.083 Uiso 0.690(7) 1 calc R U P A 1
H41B H 1.1670 0.5137 0.6884 0.083 Uiso 0.690(7) 1 calc R U P A 1
H41C H 1.0650 0.5080 0.7354 0.083 Uiso 0.690(7) 1 calc R U P A 1
C42A C 1.0058(6) 0.4956(3) 0.6121(4) 0.0853(19) Uani 0.690(7) 1 d D U P A 1
H42A H 1.0085 0.4492 0.6161 0.102 Uiso 0.690(7) 1 calc R U P A 1
H42B H 0.9248 0.5092 0.6089 0.102 Uiso 0.690(7) 1 calc R U P A 1
C43A C 1.0429(5) 0.5158(3) 0.5391(3) 0.0822(19) Uani 0.690(7) 1 d D U P A 1
H43A H 1.1238 0.5024 0.5421 0.099 Uiso 0.690(7) 1 calc R U P A 1
H43B H 1.0395 0.5621 0.5347 0.099 Uiso 0.690(7) 1 calc R U P A 1
C41B C 1.084(2) 0.5029(10) 0.6839(8) 0.106(6) Uani 0.310(7) 1 d D U P A 2
H41D H 1.0338 0.5187 0.7180 0.128 Uiso 0.310(7) 1 calc R U P A 2
H41E H 1.1644 0.5142 0.7071 0.128 Uiso 0.310(7) 1 calc R U P A 2
H41F H 1.0767 0.4571 0.6798 0.128 Uiso 0.310(7) 1 calc R U P A 2
C42B C 1.0456(16) 0.5323(6) 0.5995(9) 0.099(3) Uani 0.310(7) 1 d D U P A 2
H42C H 0.9918 0.5676 0.6011 0.118 Uiso 0.310(7) 1 calc R U P A 2
H42D H 1.1143 0.5490 0.5826 0.118 Uiso 0.310(7) 1 calc R U P A 2
C43B C 0.9871(15) 0.4843(6) 0.5410(6) 0.105(3) Uani 0.310(7) 1 d D U P A 2
H43C H 0.9030 0.4815 0.5391 0.126 Uiso 0.310(7) 1 calc R U P A 2
H43D H 1.0230 0.4423 0.5520 0.126 Uiso 0.310(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C1 1.940(2) . ?
Mo1 C2 1.948(2) . ?
Mo1 O3 2.1780(15) . ?
Mo1 C35 2.340(2) . ?
Mo1 C34 2.354(2) . ?
Mo1 C33 2.358(2) . ?
Mo1 C31 2.391(2) . ?
Mo1 C32 2.399(2) . ?
Mo1 Si1 2.5991(7) . ?
Si1 C3 1.890(3) . ?
Si1 C5 1.890(3) . ?
Si1 C4 1.906(3) . ?
Si2 O3 1.5600(16) . ?
Si2 N1 1.8759(19) . ?
Si2 C6 1.888(2) . ?
Si2 C15 1.899(2) . ?
O1 C1 1.176(3) . ?
O2 C2 1.176(3) . ?
N1 C28 1.355(3) . ?
N1 C24 1.357(3) . ?
N2 C26 1.345(3) . ?
N2 C29 1.452(3) . ?
N2 C30 1.456(3) . ?
C6 C7 1.412(3) . ?
C6 C11 1.425(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.512(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.381(3) . ?
C9 C13 1.514(3) . ?
C10 C11 1.389(3) . ?
C11 C14 1.517(3) . ?
C15 C20 1.420(3) . ?
C15 C16 1.422(3) . ?
C16 C17 1.403(3) . ?
C16 C21 1.501(3) . ?
C17 C18 1.379(4) . ?
C18 C19 1.380(4) . ?
C18 C22 1.504(3) . ?
C19 C20 1.397(3) . ?
C20 C23 1.515(3) . ?
C24 C25 1.360(3) . ?
C25 C26 1.414(3) . ?
C26 C27 1.415(3) . ?
C27 C28 1.359(3) . ?
C31 C32 1.403(4) . ?
C31 C35 1.437(3) . ?
C31 C36 1.498(3) . ?
C32 C33 1.429(3) . ?
C32 C37 1.502(3) . ?
C33 C34 1.437(3) . ?
C33 C38 1.504(3) . ?
C34 C35 1.416(4) . ?
C34 C39 1.491(3) . ?
C35 C40 1.501(4) . ?
C41A C42A 1.553(8) . ?
C42A C43A 1.483(7) . ?
C43A C43A 1.636(10) 3_766 ?
C41B C42B 1.551(10) . ?
C42B C43B 1.491(10) . ?
C43B C43B 1.649(13) 3_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mo1 C2 105.52(10) . . ?
C1 Mo1 O3 87.87(8) . . ?
C2 Mo1 O3 88.22(8) . . ?
C1 Mo1 C35 104.07(9) . . ?
C2 Mo1 C35 149.69(9) . . ?
O3 Mo1 C35 86.45(8) . . ?
C1 Mo1 C34 95.83(9) . . ?
C2 Mo1 C34 144.95(9) . . ?
O3 Mo1 C34 120.55(8) . . ?
C35 Mo1 C34 35.11(9) . . ?
C1 Mo1 C33 120.97(9) . . ?
C2 Mo1 C33 109.77(9) . . ?
O3 Mo1 C33 137.72(7) . . ?
C35 Mo1 C33 58.49(9) . . ?
C34 Mo1 C33 35.52(8) . . ?
C1 Mo1 C31 137.75(9) . . ?
C2 Mo1 C31 114.36(10) . . ?
O3 Mo1 C31 80.20(7) . . ?
C35 Mo1 C31 35.35(8) . . ?
C34 Mo1 C31 58.25(8) . . ?
C33 Mo1 C31 57.57(8) . . ?
C1 Mo1 C32 154.03(9) . . ?
C2 Mo1 C32 95.57(9) . . ?
O3 Mo1 C32 108.10(7) . . ?
C35 Mo1 C32 58.22(9) . . ?
C34 Mo1 C32 58.54(8) . . ?
C33 Mo1 C32 34.93(8) . . ?
C31 Mo1 C32 34.07(9) . . ?
C1 Mo1 Si1 67.41(7) . . ?
C2 Mo1 Si1 67.63(7) . . ?
O3 Mo1 Si1 137.59(4) . . ?
C35 Mo1 Si1 131.57(7) . . ?
C34 Mo1 Si1 96.70(7) . . ?
C33 Mo1 Si1 84.39(6) . . ?
C31 Mo1 Si1 140.94(6) . . ?
C32 Mo1 Si1 108.51(6) . . ?
C3 Si1 C5 103.09(12) . . ?
C3 Si1 C4 103.24(12) . . ?
C5 Si1 C4 102.35(12) . . ?
C3 Si1 Mo1 116.22(9) . . ?
C5 Si1 Mo1 113.19(8) . . ?
C4 Si1 Mo1 116.89(9) . . ?
O3 Si2 N1 105.50(9) . . ?
O3 Si2 C6 112.92(9) . . ?
N1 Si2 C6 105.44(9) . . ?
O3 Si2 C15 116.78(10) . . ?
N1 Si2 C15 97.30(9) . . ?
C6 Si2 C15 116.21(10) . . ?
Si2 O3 Mo1 155.91(10) . . ?
C28 N1 C24 116.54(19) . . ?
C28 N1 Si2 128.10(15) . . ?
C24 N1 Si2 115.31(15) . . ?
C26 N2 C29 121.1(2) . . ?
C26 N2 C30 119.8(2) . . ?
C29 N2 C30 119.02(19) . . ?
O1 C1 Mo1 174.2(2) . . ?
O2 C2 Mo1 174.4(2) . . ?
C7 C6 C11 117.3(2) . . ?
C7 C6 Si2 123.10(17) . . ?
C11 C6 Si2 119.59(16) . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 C12 117.3(2) . . ?
C6 C7 C12 122.6(2) . . ?
C7 C8 C9 122.3(2) . . ?
C10 C9 C8 117.2(2) . . ?
C10 C9 C13 120.7(2) . . ?
C8 C9 C13 122.1(2) . . ?
C9 C10 C11 122.5(2) . . ?
C10 C11 C6 120.0(2) . . ?
C10 C11 C14 117.0(2) . . ?
C6 C11 C14 123.0(2) . . ?
C20 C15 C16 117.2(2) . . ?
C20 C15 Si2 120.65(17) . . ?
C16 C15 Si2 121.83(17) . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 C21 116.7(2) . . ?
C15 C16 C21 123.7(2) . . ?
C18 C17 C16 123.1(2) . . ?
C17 C18 C19 117.3(2) . . ?
C17 C18 C22 120.3(2) . . ?
C19 C18 C22 122.4(2) . . ?
C18 C19 C20 122.4(2) . . ?
C19 C20 C15 120.4(2) . . ?
C19 C20 C23 116.1(2) . . ?
C15 C20 C23 123.4(2) . . ?
N1 C24 C25 123.7(2) . . ?
C24 C25 C26 120.2(2) . . ?
N2 C26 C25 122.0(2) . . ?
N2 C26 C27 122.4(2) . . ?
C25 C26 C27 115.6(2) . . ?
C28 C27 C26 120.5(2) . . ?
N1 C28 C27 123.4(2) . . ?
C32 C31 C35 108.6(2) . . ?
C32 C31 C36 127.7(2) . . ?
C35 C31 C36 123.6(3) . . ?
C32 C31 Mo1 73.30(14) . . ?
C35 C31 Mo1 70.40(13) . . ?
C36 C31 Mo1 125.76(17) . . ?
C31 C32 C33 107.7(2) . . ?
C31 C32 C37 126.8(2) . . ?
C33 C32 C37 125.4(2) . . ?
C31 C32 Mo1 72.63(13) . . ?
C33 C32 Mo1 70.98(13) . . ?
C37 C32 Mo1 124.65(17) . . ?
C32 C33 C34 108.4(2) . . ?
C32 C33 C38 124.2(2) . . ?
C34 C33 C38 124.9(2) . . ?
C32 C33 Mo1 74.09(13) . . ?
C34 C33 Mo1 72.05(13) . . ?
C38 C33 Mo1 133.86(18) . . ?
C35 C34 C33 107.2(2) . . ?
C35 C34 C39 127.0(2) . . ?
C33 C34 C39 125.5(2) . . ?
C35 C34 Mo1 71.92(13) . . ?
C33 C34 Mo1 72.43(13) . . ?
C39 C34 Mo1 126.64(18) . . ?
C34 C35 C31 108.1(2) . . ?
C34 C35 C40 127.1(2) . . ?
C31 C35 C40 124.6(2) . . ?
C34 C35 Mo1 72.97(14) . . ?
C31 C35 Mo1 74.25(14) . . ?
C40 C35 Mo1 122.36(17) . . ?
C43A C42A C41A 110.4(6) . . ?
C42A C43A C43A 109.3(6) . 3_766 ?
C43B C42B C41B 110.4(9) . . ?
C42B C43B C43B 98.8(13) . 3_766 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30C O1 0.98 2.45 3.417(3) 170.9 3_665

_refine_diff_density_max         0.711
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1008715'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2b

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H51 Mo1 N1 O4 Si2,C7 H8'
_chemical_formula_sum            'C45 H59 Mo N O4 Si2'
_chemical_formula_weight         830.05

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'
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                   11.73(2)
_cell_length_b                   11.98(3)
_cell_length_c                   15.85(6)
_cell_angle_alpha                99.65(9)
_cell_angle_beta                 91.68(8)
_cell_angle_gamma                97.94(9)
_cell_volume                     2172(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    63
_cell_measurement_theta_min      1.3052
_cell_measurement_theta_max      32.5754

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.398
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            19447
_diffrn_reflns_av_unetI/netI     0.1254
_diffrn_reflns_av_R_equivalents  0.1889
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.305
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.912
_reflns_number_total             7181
_reflns_number_gt                6129
_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       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_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)+(0.1380P)²+4.6356P] where P=(Fo²+2Fc²)/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         7181
_refine_ls_number_parameters     533
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.1162
_refine_ls_wR_factor_ref         0.3296
_refine_ls_wR_factor_gt          0.3162
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001

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
Mo Mo 0.53922(6) 0.26475(7) 0.77306(5) 0.0584(3) Uani 1 1 d . . . . .
Si1 Si 0.4450(3) 0.3124(3) 0.6335(2) 0.0901(10) Uani 1 1 d . . . . .
Si2 Si 0.7951(2) 0.1349(2) 0.79998(15) 0.0555(6) Uani 1 1 d . . . . .
O1 O 0.7245(8) 0.3917(9) 0.6736(7) 0.118(3) Uani 1 1 d . . . . .
O2 O 0.4071(8) 0.0496(7) 0.6550(5) 0.107(3) Uani 1 1 d . . . . .
O3 O 0.6711(5) 0.1654(5) 0.8053(4) 0.0593(14) Uani 1 1 d . . . . .
O4 O 0.8673(5) 0.2027(5) 0.7220(4) 0.0642(15) Uani 1 1 d . . . . .
N N 0.8499(7) 0.1605(7) 0.6396(5) 0.071(2) Uani 1 1 d . . . . .
C1 C 0.6544(9) 0.3375(10) 0.7065(8) 0.080(3) Uani 1 1 d . . . . .
C2 C 0.4638(10) 0.1312(9) 0.6944(6) 0.076(3) Uani 1 1 d . . . . .
C3 C 0.2835(11) 0.2578(12) 0.6109(8) 0.099(4) Uani 1 1 d . . . . .
H3A H 0.2390 0.3190 0.6325 0.149 Uiso 1 1 calc R U . . .
H3B H 0.2620 0.1922 0.6397 0.149 Uiso 1 1 calc R U . . .
H3C H 0.2672 0.2342 0.5490 0.149 Uiso 1 1 calc R U . . .
C4 C 0.5119(17) 0.2448(18) 0.5324(8) 0.153(8) Uani 1 1 d . . . . .
H4A H 0.4686 0.2568 0.4817 0.229 Uiso 1 1 calc R U . . .
H4B H 0.5093 0.1626 0.5318 0.229 Uiso 1 1 calc R U . . .
H4C H 0.5923 0.2804 0.5319 0.229 Uiso 1 1 calc R U . . .
C5 C 0.4648(13) 0.4708(14) 0.6275(10) 0.124(5) Uani 1 1 d . . . . .
H5A H 0.4632 0.4805 0.5674 0.186 Uiso 1 1 calc R U . . .
H5B H 0.5390 0.5077 0.6559 0.186 Uiso 1 1 calc R U . . .
H5C H 0.4023 0.5059 0.6563 0.186 Uiso 1 1 calc R U . . .
C6 C 0.8927(7) 0.1914(7) 0.8974(5) 0.0536(19) Uani 1 1 d . . . . .
C7 C 0.9656(6) 0.2992(6) 0.9108(5) 0.0495(17) Uani 1 1 d . . . . .
C8 C 1.0410(7) 0.3289(8) 0.9840(6) 0.061(2) Uani 1 1 d . . . . .
H8 H 1.0928 0.3986 0.9908 0.073 Uiso 1 1 calc R U . . .
C9 C 1.0435(8) 0.2621(8) 1.0463(6) 0.063(2) Uani 1 1 d . . . . .
C10 C 0.9666(8) 0.1621(8) 1.0345(6) 0.067(2) Uani 1 1 d . . . . .
H10 H 0.9654 0.1150 1.0772 0.080 Uiso 1 1 calc R U . . .
C11 C 0.8922(8) 0.1276(7) 0.9643(6) 0.059(2) Uani 1 1 d . . . . .
C12 C 0.9687(8) 0.3829(7) 0.8506(6) 0.064(2) Uani 1 1 d . . . . .
H12A H 1.0053 0.4583 0.8802 0.096 Uiso 1 1 calc R U . . .
H12B H 0.8899 0.3878 0.8308 0.096 Uiso 1 1 calc R U . . .
H12C H 1.0130 0.3576 0.8013 0.096 Uiso 1 1 calc R U . . .
C13 C 1.1286(11) 0.2959(10) 1.1220(7) 0.091(3) Uani 1 1 d . . . . .
H13A H 1.1365 0.2288 1.1483 0.136 Uiso 1 1 calc R U . . .
H13B H 1.1014 0.3547 1.1640 0.136 Uiso 1 1 calc R U . . .
H13C H 1.2037 0.3262 1.1029 0.136 Uiso 1 1 calc R U . . .
C14 C 0.8074(10) 0.0181(8) 0.9602(7) 0.078(3) Uani 1 1 d . . . . .
H14A H 0.8478 -0.0482 0.9452 0.117 Uiso 1 1 calc R U . . .
H14B H 0.7457 0.0155 0.9166 0.117 Uiso 1 1 calc R U . . .
H14C H 0.7743 0.0167 1.0161 0.117 Uiso 1 1 calc R U . . .
C15 C 0.8102(7) -0.0188(7) 0.7538(5) 0.059(2) Uani 1 1 d . . . . .
C16 C 0.9171(8) -0.0511(8) 0.7324(5) 0.060(2) Uani 1 1 d . . . . .
C17 C 0.9217(9) -0.1591(8) 0.6856(6) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.9949 -0.1795 0.6708 0.081 Uiso 1 1 calc R U . . .
C18 C 0.8247(11) -0.2381(8) 0.6596(6) 0.074(3) Uani 1 1 d . . . . .
C19 C 0.7225(10) -0.2104(8) 0.6854(7) 0.075(3) Uani 1 1 d . . . . .
H19 H 0.6553 -0.2648 0.6691 0.090 Uiso 1 1 calc R U . . .
C20 C 0.7107(8) -0.1057(8) 0.7346(7) 0.069(2) Uani 1 1 d . . . . .
C21 C 1.0283(8) 0.0266(9) 0.7594(7) 0.073(3) Uani 1 1 d . . . . .
H21A H 1.0905 -0.0024 0.7262 0.109 Uiso 1 1 calc R U . . .
H21B H 1.0461 0.0293 0.8206 0.109 Uiso 1 1 calc R U . . .
H21C H 1.0210 0.1037 0.7490 0.109 Uiso 1 1 calc R U . . .
C22 C 0.8389(16) -0.3557(10) 0.6079(9) 0.122(5) Uani 1 1 d . . . . .
H22A H 0.8422 -0.4106 0.6470 0.184 Uiso 1 1 calc R U . . .
H22B H 0.9103 -0.3491 0.5774 0.184 Uiso 1 1 calc R U . . .
H22C H 0.7732 -0.3823 0.5664 0.184 Uiso 1 1 calc R U . . .
C23 C 0.5923(10) -0.0917(10) 0.7651(10) 0.103(4) Uani 1 1 d . . . . .
H23A H 0.5495 -0.0599 0.7230 0.154 Uiso 1 1 calc R U . . .
H23B H 0.5992 -0.0397 0.8203 0.154 Uiso 1 1 calc R U . . .
H23C H 0.5511 -0.1664 0.7717 0.154 Uiso 1 1 calc R U . . .
C24 C 0.9385(11) 0.1735(11) 0.5925(7) 0.092(4) Uani 1 1 d . . . . .
H24 H 1.0093 0.2167 0.6169 0.110 Uiso 1 1 calc R U . . .
C25 C 0.9288(13) 0.1244(14) 0.5076(8) 0.107(4) Uani 1 1 d . . . . .
H25 H 0.9952 0.1272 0.4746 0.129 Uiso 1 1 calc R U . . .
C26 C 0.8250(13) 0.0717(13) 0.4699(8) 0.106(4) Uani 1 1 d . . . . .
H26 H 0.8170 0.0419 0.4103 0.127 Uiso 1 1 calc R U . . .
C27 C 0.7333(11) 0.0627(11) 0.5199(7) 0.090(3) Uani 1 1 d . . . . .
H27 H 0.6604 0.0256 0.4949 0.108 Uiso 1 1 calc R U . . .
C28 C 0.7445(9) 0.1069(9) 0.6065(6) 0.076(3) Uani 1 1 d . . . . .
H28 H 0.6806 0.1000 0.6417 0.091 Uiso 1 1 calc R U . . .
C29 C 0.4916(10) 0.2591(10) 0.9165(7) 0.077(3) Uani 1 1 d . . . . .
C30 C 0.5686(9) 0.3628(11) 0.9147(7) 0.088(4) Uani 1 1 d . . . . .
C31 C 0.5095(9) 0.4300(9) 0.8684(7) 0.078(3) Uani 1 1 d . . . . .
C32 C 0.3990(8) 0.3674(9) 0.8409(6) 0.069(2) Uani 1 1 d . . . . .
C33 C 0.3919(9) 0.2636(9) 0.8722(7) 0.076(3) Uani 1 1 d . . . . .
C34 C 0.5182(16) 0.1659(15) 0.9601(9) 0.135(7) Uani 1 1 d . . . . .
H34A H 0.4768 0.0929 0.9297 0.203 Uiso 1 1 calc R U . . .
H34B H 0.4943 0.1795 1.0192 0.203 Uiso 1 1 calc R U . . .
H34C H 0.6014 0.1631 0.9603 0.203 Uiso 1 1 calc R U . . .
C35 C 0.6875(12) 0.3953(18) 0.9590(9) 0.153(8) Uani 1 1 d . . . . .
H35A H 0.7356 0.4458 0.9273 0.229 Uiso 1 1 calc R U . . .
H35B H 0.7226 0.3260 0.9607 0.229 Uiso 1 1 calc R U . . .
H35C H 0.6812 0.4350 1.0176 0.229 Uiso 1 1 calc R U . . .
C36 C 0.5470(14) 0.5532(11) 0.8557(11) 0.124(6) Uani 1 1 d . . . . .
H36A H 0.4916 0.5742 0.8158 0.187 Uiso 1 1 calc R U . . .
H36B H 0.6236 0.5596 0.8323 0.187 Uiso 1 1 calc R U . . .
H36C H 0.5499 0.6048 0.9110 0.187 Uiso 1 1 calc R U . . .
C37 C 0.2999(12) 0.4146(14) 0.8092(9) 0.115(5) Uani 1 1 d . . . . .
H37A H 0.2782 0.4734 0.8542 0.173 Uiso 1 1 calc R U . . .
H37B H 0.2347 0.3533 0.7935 0.173 Uiso 1 1 calc R U . . .
H37C H 0.3209 0.4488 0.7588 0.173 Uiso 1 1 calc R U . . .
C38 C 0.2836(11) 0.1741(13) 0.8620(10) 0.117(5) Uani 1 1 d . . . . .
H38A H 0.3025 0.1039 0.8795 0.176 Uiso 1 1 calc R U . . .
H38B H 0.2547 0.1574 0.8019 0.176 Uiso 1 1 calc R U . . .
H38C H 0.2243 0.2038 0.8981 0.176 Uiso 1 1 calc R U . . .
C51 C 1.2244(16) -0.2780(16) 0.7390(11) 0.107(5) Uani 0.5 1 d DG U P A 1
C52 C 1.1345(16) -0.3582(18) 0.7559(9) 0.098(6) Uani 0.5 1 d DG U P A 1
H52 H 1.1084 -0.3547 0.8124 0.117 Uiso 0.5 1 calc R U P A 1
C53 C 1.0826(14) -0.4436(16) 0.6903(13) 0.106(6) Uani 0.5 1 d DG U P A 1
H53 H 1.0211 -0.4983 0.7019 0.128 Uiso 0.5 1 calc R U P A 1
C54 C 1.1207(17) -0.4487(17) 0.6077(11) 0.116(7) Uani 0.5 1 d DG U P A 1
H54 H 1.0853 -0.5071 0.5629 0.139 Uiso 0.5 1 calc R U P A 1
C55 C 1.2107(19) -0.369(2) 0.5907(9) 0.110(6) Uani 0.5 1 d DG U P A 1
H55 H 1.2368 -0.3721 0.5343 0.132 Uiso 0.5 1 calc R U P A 1
C56 C 1.2625(16) -0.2832(18) 0.6564(13) 0.110(7) Uani 0.5 1 d DG U P A 1
H56 H 1.3240 -0.2284 0.6448 0.132 Uiso 0.5 1 calc R U P A 1
C57 C 1.284(3) -0.199(3) 0.795(2) 0.124(12) Uani 0.5 1 d D U P A 1
H57A H 1.2674 -0.1238 0.7857 0.185 Uiso 0.5 1 calc R U P A 1
H57B H 1.3664 -0.2027 0.7890 0.185 Uiso 0.5 1 calc R U P A 1
H57C H 1.2633 -0.2101 0.8528 0.185 Uiso 0.5 1 calc R U P A 1
C61 C 1.2183(18) -0.3426(17) 0.6514(11) 0.114(6) Uani 0.5 1 d DG U P B 2
C62 C 1.2869(19) -0.2363(18) 0.6681(12) 0.112(7) Uani 0.5 1 d DG U P B 2
H62 H 1.3263 -0.2070 0.6232 0.134 Uiso 0.5 1 calc R U P B 2
C63 C 1.298(2) -0.1730(16) 0.7506(14) 0.113(7) Uani 0.5 1 d DG U P B 2
H63 H 1.3449 -0.1003 0.7620 0.136 Uiso 0.5 1 calc R U P B 2
C64 C 1.241(2) -0.216(2) 0.8164(11) 0.116(8) Uani 0.5 1 d DG U P B 2
H64 H 1.2481 -0.1726 0.8727 0.140 Uiso 0.5 1 calc R U P B 2
C65 C 1.1719(19) -0.322(2) 0.7997(12) 0.119(7) Uani 0.5 1 d DG U P B 2
H65 H 1.1326 -0.3516 0.8446 0.143 Uiso 0.5 1 calc R U P B 2
C66 C 1.1608(17) -0.3856(16) 0.7172(14) 0.111(6) Uani 0.5 1 d DG U P B 2
H66 H 1.1139 -0.4582 0.7058 0.133 Uiso 0.5 1 calc R U P B 2
C67 C 1.201(5) -0.417(4) 0.581(3) 0.23(3) Uani 0.5 1 d D U P B 2
H67A H 1.1906 -0.3775 0.5327 0.342 Uiso 0.5 1 calc R U P B 2
H67B H 1.1316 -0.4714 0.5850 0.342 Uiso 0.5 1 calc R U P B 2
H67C H 1.2675 -0.4580 0.5727 0.342 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo C1 1.940(11) . ?
Mo C2 1.942(11) . ?
Mo O3 2.176(7) . ?
Mo C30 2.344(12) . ?
Mo C31 2.355(11) . ?
Mo C32 2.366(10) . ?
Mo C29 2.366(13) . ?
Mo C33 2.369(11) . ?
Mo Si1 2.626(8) . ?
Si1 C5 1.899(17) . ?
Si1 C4 1.911(15) . ?
Si1 C3 1.918(14) . ?
Si2 O3 1.550(7) . ?
Si2 O4 1.764(7) . ?
Si2 C6 1.867(10) . ?
Si2 C15 1.899(10) . ?
O1 C1 1.166(12) . ?
O2 C2 1.175(12) . ?
O4 N 1.317(11) . ?
N C24 1.305(13) . ?
N C28 1.359(13) . ?
C6 C11 1.407(12) . ?
C6 C7 1.427(11) . ?
C7 C8 1.403(12) . ?
C7 C12 1.494(12) . ?
C8 C9 1.374(13) . ?
C9 C10 1.380(13) . ?
C9 C13 1.501(13) . ?
C10 C11 1.364(13) . ?
C11 C14 1.523(12) . ?
C15 C16 1.397(13) . ?
C15 C20 1.441(12) . ?
C16 C17 1.389(13) . ?
C16 C21 1.500(13) . ?
C17 C18 1.380(15) . ?
C18 C19 1.345(16) . ?
C18 C22 1.539(15) . ?
C19 C20 1.388(14) . ?
C20 C23 1.505(16) . ?
C24 C25 1.370(18) . ?
C25 C26 1.36(2) . ?
C26 C27 1.357(18) . ?
C27 C28 1.381(15) . ?
C29 C33 1.358(15) . ?
C29 C30 1.437(17) . ?
C29 C34 1.471(17) . ?
C30 C31 1.410(18) . ?
C30 C35 1.513(16) . ?
C31 C32 1.422(14) . ?
C31 C36 1.530(17) . ?
C32 C33 1.407(15) . ?
C32 C37 1.471(16) . ?
C33 C38 1.531(14) . ?
C51 C57 1.29(3) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C61 C67 1.30(3) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mo C2 104.6(6) . . ?
C1 Mo O3 86.1(4) . . ?
C2 Mo O3 89.3(4) . . ?
C1 Mo C30 107.1(5) . . ?
C2 Mo C30 147.6(5) . . ?
O3 Mo C30 86.3(4) . . ?
C1 Mo C31 97.6(5) . . ?
C2 Mo C31 144.7(4) . . ?
O3 Mo C31 119.7(4) . . ?
C30 Mo C31 34.9(4) . . ?
C1 Mo C32 120.8(4) . . ?
C2 Mo C32 109.8(4) . . ?
O3 Mo C32 139.4(3) . . ?
C30 Mo C32 58.2(4) . . ?
C31 Mo C32 35.1(3) . . ?
C1 Mo C29 141.3(5) . . ?
C2 Mo C29 112.1(5) . . ?
O3 Mo C29 82.6(3) . . ?
C30 Mo C29 35.5(4) . . ?
C31 Mo C29 58.0(4) . . ?
C32 Mo C29 57.2(4) . . ?
C1 Mo C33 154.2(4) . . ?
C2 Mo C33 94.9(4) . . ?
O3 Mo C33 111.2(4) . . ?
C30 Mo C33 57.4(4) . . ?
C31 Mo C33 57.5(4) . . ?
C32 Mo C33 34.6(4) . . ?
C29 Mo C33 33.3(4) . . ?
C1 Mo Si1 68.8(4) . . ?
C2 Mo Si1 66.0(4) . . ?
O3 Mo Si1 137.25(18) . . ?
C30 Mo Si1 133.1(4) . . ?
C31 Mo Si1 98.2(4) . . ?
C32 Mo Si1 83.2(3) . . ?
C29 Mo Si1 138.1(3) . . ?
C33 Mo Si1 105.4(4) . . ?
C5 Si1 C4 103.9(8) . . ?
C5 Si1 C3 106.4(6) . . ?
C4 Si1 C3 103.1(8) . . ?
C5 Si1 Mo 114.0(5) . . ?
C4 Si1 Mo 112.0(5) . . ?
C3 Si1 Mo 116.1(4) . . ?
O3 Si2 O4 109.4(4) . . ?
O3 Si2 C6 115.6(4) . . ?
O4 Si2 C6 101.7(4) . . ?
O3 Si2 C15 116.9(4) . . ?
O4 Si2 C15 98.6(4) . . ?
C6 Si2 C15 111.9(4) . . ?
Si2 O3 Mo 151.2(4) . . ?
N O4 Si2 121.4(6) . . ?
C24 N O4 116.5(9) . . ?
C24 N C28 122.4(10) . . ?
O4 N C28 121.0(8) . . ?
O1 C1 Mo 172.6(12) . . ?
O2 C2 Mo 170.9(10) . . ?
C11 C6 C7 116.8(8) . . ?
C11 C6 Si2 119.1(6) . . ?
C7 C6 Si2 124.0(6) . . ?
C8 C7 C6 118.8(8) . . ?
C8 C7 C12 117.1(7) . . ?
C6 C7 C12 124.1(7) . . ?
C9 C8 C7 123.1(8) . . ?
C8 C9 C10 116.8(8) . . ?
C8 C9 C13 121.0(9) . . ?
C10 C9 C13 122.2(9) . . ?
C11 C10 C9 123.0(9) . . ?
C10 C11 C6 121.2(8) . . ?
C10 C11 C14 118.3(8) . . ?
C6 C11 C14 120.5(8) . . ?
C16 C15 C20 117.1(8) . . ?
C16 C15 Si2 121.6(6) . . ?
C20 C15 Si2 121.2(7) . . ?
C17 C16 C15 119.5(9) . . ?
C17 C16 C21 118.3(9) . . ?
C15 C16 C21 122.2(8) . . ?
C18 C17 C16 122.9(10) . . ?
C19 C18 C17 117.7(9) . . ?
C19 C18 C22 123.1(12) . . ?
C17 C18 C22 119.0(12) . . ?
C18 C19 C20 122.9(10) . . ?
C19 C20 C15 119.2(10) . . ?
C19 C20 C23 116.5(9) . . ?
C15 C20 C23 124.3(9) . . ?
N C24 C25 119.6(12) . . ?
C26 C25 C24 120.7(13) . . ?
C27 C26 C25 118.3(12) . . ?
C26 C27 C28 121.0(11) . . ?
N C28 C27 117.8(10) . . ?
C33 C29 C30 108.2(10) . . ?
C33 C29 C34 126.9(13) . . ?
C30 C29 C34 124.9(13) . . ?
C33 C29 Mo 73.4(6) . . ?
C30 C29 Mo 71.4(6) . . ?
C34 C29 Mo 121.4(8) . . ?
C31 C30 C29 106.9(10) . . ?
C31 C30 C35 127.2(14) . . ?
C29 C30 C35 125.8(14) . . ?
C31 C30 Mo 72.9(6) . . ?
C29 C30 Mo 73.1(6) . . ?
C35 C30 Mo 122.1(8) . . ?
C30 C31 C32 107.9(10) . . ?
C30 C31 C36 128.3(12) . . ?
C32 C31 C36 123.5(12) . . ?
C30 C31 Mo 72.1(6) . . ?
C32 C31 Mo 72.9(6) . . ?
C36 C31 Mo 125.4(8) . . ?
C33 C32 C31 106.9(9) . . ?
C33 C32 C37 125.0(11) . . ?
C31 C32 C37 125.9(11) . . ?
C33 C32 Mo 72.8(6) . . ?
C31 C32 Mo 72.1(6) . . ?
C37 C32 Mo 133.7(8) . . ?
C29 C33 C32 110.0(9) . . ?
C29 C33 C38 125.9(12) . . ?
C32 C33 C38 123.9(12) . . ?
C29 C33 Mo 73.2(6) . . ?
C32 C33 Mo 72.6(5) . . ?
C38 C33 Mo 124.0(7) . . ?
C57 C51 C52 126.0(19) . . ?
C57 C51 C56 113.9(19) . . ?
C52 C51 C56 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C67 C61 C62 130(2) . . ?
C67 C61 C66 110(2) . . ?
C62 C61 C66 120.0 . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?

_refine_diff_density_max         2.803
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.126

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1008716'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H34 Mo N2 O2 Si'
_chemical_formula_sum            'C22 H34 Mo N2 O2 Si'
_chemical_formula_weight         482.54

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'
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                   8.8649(10)
_cell_length_b                   9.3915(10)
_cell_length_c                   15.3505(15)
_cell_angle_alpha                100.209(2)
_cell_angle_beta                 96.929(2)
_cell_angle_gamma                110.704(3)
_cell_volume                     1153.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10702
_cell_measurement_theta_min      1.3758
_cell_measurement_theta_max      32.0307

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.640
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8470
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       dtintegrate.ref
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            10633
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_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         1.375
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.923
_reflns_number_total             4888
_reflns_number_gt                4855
_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       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_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)+(0.0302P)²+0.7403P] where P=(Fo²+2Fc²)/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         4888
_refine_ls_number_parameters     359
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.162
_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_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 0.00562(2) 0.34156(2) 0.23107(2) 0.01681(6) Uani 1 1 d . . . . .
Si1 Si -0.25480(7) 0.09067(7) 0.22124(4) 0.02248(12) Uani 1 1 d . . . . .
O1 O 0.1000(3) 0.0509(2) 0.21364(17) 0.0548(6) Uani 1 1 d . . . . .
O2 O -0.1574(2) 0.3713(2) 0.39816(12) 0.0393(4) Uani 1 1 d . . . . .
N1 N 0.2402(2) 0.47072(19) 0.33311(11) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.6962(2) 0.7622(2) 0.50229(12) 0.0299(4) Uani 1 1 d . . . . .
C1 C 0.0635(3) 0.1582(3) 0.22497(16) 0.0282(5) Uani 1 1 d . . . . .
C2 C -0.0956(3) 0.3555(2) 0.33608(14) 0.0236(4) Uani 1 1 d . . . . .
C3 C -0.2373(4) -0.0087(3) 0.3174(2) 0.0441(7) Uani 1 1 d . . . . .
H3A H -0.3372 -0.1029 0.3088 0.066 Uiso 1 1 calc R U . . .
H3B H -0.2242 0.0635 0.3749 0.066 Uiso 1 1 calc R U . . .
H3C H -0.1416 -0.0380 0.3180 0.066 Uiso 1 1 calc R U . . .
C4 C -0.3066(3) -0.0735(3) 0.11781(19) 0.0392(6) Uani 1 1 d . . . . .
H4A H -0.3910 -0.1685 0.1259 0.059 Uiso 1 1 calc R U . . .
H4B H -0.2075 -0.0936 0.1092 0.059 Uiso 1 1 calc R U . . .
H4C H -0.3482 -0.0437 0.0647 0.059 Uiso 1 1 calc R U . . .
C5 C -0.4527(3) 0.1246(3) 0.2253(2) 0.0402(6) Uani 1 1 d . . . . .
H5A H -0.4921 0.1426 0.1674 0.060 Uiso 1 1 calc R U . . .
H5B H -0.4321 0.2164 0.2738 0.060 Uiso 1 1 calc R U . . .
H5C H -0.5361 0.0323 0.2367 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3804(3) 0.4467(2) 0.32527(14) 0.0231(4) Uani 1 1 d . . . . .
H6 H 0.3735 0.3612 0.2792 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5319(3) 0.5374(3) 0.37934(14) 0.0248(4) Uani 1 1 d . . . . .
H7 H 0.6248 0.5128 0.3702 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5500(3) 0.6669(2) 0.44843(13) 0.0226(4) Uani 1 1 d . . . . .
C9 C 0.4029(3) 0.6891(3) 0.45863(14) 0.0274(4) Uani 1 1 d . . . . .
H9 H 0.4051 0.7721 0.5049 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2570(3) 0.5910(3) 0.40175(14) 0.0248(4) Uani 1 1 d . . . . .
H10 H 0.1606 0.6090 0.4113 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8474(3) 0.7408(3) 0.48901(17) 0.0351(5) Uani 1 1 d . . . . .
H11A H 0.8276 0.6291 0.4777 0.053 Uiso 1 1 calc R U . . .
H11B H 0.9333 0.7979 0.5433 0.053 Uiso 1 1 calc R U . . .
H11C H 0.8831 0.7811 0.4371 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7112(3) 0.9028(3) 0.56630(17) 0.0431(6) Uani 1 1 d . . . . .
H12A H 0.6809 0.9725 0.5337 0.065 Uiso 1 1 calc R U . . .
H12B H 0.8251 0.9567 0.5997 0.065 Uiso 1 1 calc R U . . .
H12C H 0.6378 0.8741 0.6087 0.065 Uiso 1 1 calc R U . . .
C13 C -0.1431(6) 0.3786(9) 0.1035(5) 0.0447(15) Uani 0.694(4) 1 d D U P A 1
C14 C -0.0609(8) 0.5282(6) 0.1640(4) 0.0402(10) Uani 0.694(4) 1 d D U P A 1
C15 C 0.1101(6) 0.5668(5) 0.1694(4) 0.0326(11) Uani 0.694(4) 1 d D U P A 1
C16 C 0.1339(6) 0.4407(7) 0.1145(3) 0.0364(10) Uani 0.694(4) 1 d D U P A 1
C17 C -0.0224(8) 0.3241(6) 0.0727(3) 0.0468(12) Uani 0.694(4) 1 d D U P A 1
C18 C -0.3234(6) 0.3042(9) 0.0600(5) 0.092(3) Uani 0.694(4) 1 d D U P A 1
H18A H -0.3402 0.3351 0.0030 0.137 Uiso 0.694(4) 1 calc R U P A 1
H18B H -0.3871 0.3394 0.1006 0.137 Uiso 0.694(4) 1 calc R U P A 1
H18C H -0.3600 0.1900 0.0481 0.137 Uiso 0.694(4) 1 calc R U P A 1
C19 C -0.1403(8) 0.6318(7) 0.2063(5) 0.0802(19) Uani 0.694(4) 1 d D U P A 1
H19A H -0.0624 0.7101 0.2586 0.120 Uiso 0.694(4) 1 calc R U P A 1
H19B H -0.2383 0.5683 0.2259 0.120 Uiso 0.694(4) 1 calc R U P A 1
H19C H -0.1722 0.6848 0.1621 0.120 Uiso 0.694(4) 1 calc R U P A 1
C20 C 0.2439(6) 0.7213(5) 0.2185(3) 0.0554(13) Uani 0.694(4) 1 d D U P A 1
H20A H 0.2664 0.7922 0.1777 0.083 Uiso 0.694(4) 1 calc R U P A 1
H20B H 0.3441 0.7048 0.2394 0.083 Uiso 0.694(4) 1 calc R U P A 1
H20C H 0.2085 0.7676 0.2706 0.083 Uiso 0.694(4) 1 calc R U P A 1
C21 C 0.2962(6) 0.4380(7) 0.0947(3) 0.0608(14) Uani 0.694(4) 1 d D U P A 1
H21A H 0.2997 0.3354 0.0966 0.091 Uiso 0.694(4) 1 calc R U P A 1
H21B H 0.3868 0.5198 0.1402 0.091 Uiso 0.694(4) 1 calc R U P A 1
H21C H 0.3072 0.4571 0.0346 0.091 Uiso 0.694(4) 1 calc R U P A 1
C22 C -0.0498(8) 0.1820(7) -0.0018(3) 0.091(2) Uani 0.694(4) 1 d D U P A 1
H22A H -0.0444 0.2124 -0.0596 0.136 Uiso 0.694(4) 1 calc R U P A 1
H22B H -0.1581 0.1008 -0.0057 0.136 Uiso 0.694(4) 1 calc R U P A 1
H22C H 0.0357 0.1412 0.0118 0.136 Uiso 0.694(4) 1 calc R U P A 1
C33 C -0.1328(11) 0.4657(13) 0.1543(6) 0.0270(16) Uani 0.306(4) 1 d D U P A 2
C34 C 0.0251(13) 0.5767(7) 0.1965(4) 0.0172(13) Uani 0.306(4) 1 d D U P A 2
C35 C 0.1411(10) 0.5258(11) 0.1580(7) 0.0189(17) Uani 0.306(4) 1 d D U P A 2
C36 C 0.0542(16) 0.3844(11) 0.0934(5) 0.0191(15) Uani 0.306(4) 1 d D U P A 2
C37 C -0.1139(16) 0.3437(12) 0.0914(8) 0.022(2) Uani 0.306(4) 1 d D U P A 2
C38 C -0.2892(12) 0.4917(15) 0.1650(8) 0.057(3) Uani 0.306(4) 1 d D U P A 2
H38A H -0.2816 0.5392 0.2285 0.085 Uiso 0.306(4) 1 calc R U P A 2
H38B H -0.3833 0.3911 0.1461 0.085 Uiso 0.306(4) 1 calc R U P A 2
H38C H -0.3040 0.5618 0.1274 0.085 Uiso 0.306(4) 1 calc R U P A 2
C39 C 0.0685(16) 0.7349(9) 0.2606(5) 0.050(3) Uani 0.306(4) 1 d D U P A 2
H39A H 0.0626 0.8114 0.2258 0.076 Uiso 0.306(4) 1 calc R U P A 2
H39B H 0.1804 0.7700 0.2959 0.076 Uiso 0.306(4) 1 calc R U P A 2
H39C H -0.0093 0.7253 0.3016 0.076 Uiso 0.306(4) 1 calc R U P A 2
C40 C 0.3251(9) 0.6201(12) 0.1766(7) 0.047(2) Uani 0.306(4) 1 d D U P A 2
H40A H 0.3819 0.5503 0.1589 0.070 Uiso 0.306(4) 1 calc R U P A 2
H40B H 0.3639 0.6703 0.2412 0.070 Uiso 0.306(4) 1 calc R U P A 2
H40C H 0.3484 0.7006 0.1417 0.070 Uiso 0.306(4) 1 calc R U P A 2
C41 C 0.1303(15) 0.2967(11) 0.0321(6) 0.049(3) Uani 0.306(4) 1 d D U P A 2
H41A H 0.0813 0.1847 0.0305 0.073 Uiso 0.306(4) 1 calc R U P A 2
H41B H 0.2492 0.3364 0.0551 0.073 Uiso 0.306(4) 1 calc R U P A 2
H41C H 0.1098 0.3122 -0.0290 0.073 Uiso 0.306(4) 1 calc R U P A 2
C42 C -0.2427(17) 0.2164(12) 0.0166(7) 0.067(4) Uani 0.306(4) 1 d D U P A 2
H42A H -0.2586 0.2589 -0.0361 0.101 Uiso 0.306(4) 1 calc R U P A 2
H42B H -0.3468 0.1779 0.0374 0.101 Uiso 0.306(4) 1 calc R U P A 2
H42C H -0.2064 0.1299 0.0000 0.101 Uiso 0.306(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C2 1.944(2) . ?
Mo1 C1 1.953(2) . ?
Mo1 N1 2.2377(17) . ?
Mo1 C37 2.280(12) . ?
Mo1 C36 2.283(6) . ?
Mo1 C35 2.289(10) . ?
Mo1 C34 2.315(6) . ?
Mo1 C33 2.324(8) . ?
Mo1 C13 2.374(6) . ?
Mo1 C17 2.384(4) . ?
Mo1 C16 2.387(4) . ?
Mo1 C14 2.389(4) . ?
Si1 C4 1.888(3) . ?
Si1 C5 1.897(3) . ?
Si1 C3 1.899(3) . ?
O1 C1 1.155(3) . ?
O2 C2 1.167(3) . ?
N1 C10 1.353(3) . ?
N1 C6 1.354(3) . ?
N2 C8 1.351(3) . ?
N2 C12 1.453(3) . ?
N2 C11 1.456(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.375(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.412(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(3) . ?
C9 C10 1.373(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.420(7) . ?
C13 C17 1.433(8) . ?
C13 C18 1.508(5) . ?
C14 C15 1.417(7) . ?
C14 C19 1.494(5) . ?
C15 C16 1.423(6) . ?
C15 C20 1.503(5) . ?
C16 C17 1.412(6) . ?
C16 C21 1.514(5) . ?
C17 C22 1.520(6) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C33 C34 1.406(10) . ?
C33 C37 1.434(13) . ?
C33 C38 1.513(7) . ?
C34 C35 1.425(10) . ?
C34 C39 1.520(7) . ?
C35 C36 1.403(10) . ?
C35 C40 1.518(8) . ?
C36 C37 1.396(17) . ?
C36 C41 1.513(7) . ?
C37 C42 1.512(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
C2 Mo1 C1 105.64(9) . . ?
C2 Mo1 N1 83.56(8) . . ?
C1 Mo1 N1 86.03(8) . . ?
C2 Mo1 C37 123.2(4) . . ?
C1 Mo1 C37 110.5(3) . . ?
N1 Mo1 C37 139.9(3) . . ?
C2 Mo1 C36 154.7(2) . . ?
C1 Mo1 C36 97.56(18) . . ?
N1 Mo1 C36 108.4(3) . . ?
C37 Mo1 C36 35.6(4) . . ?
C2 Mo1 C35 132.2(3) . . ?
C1 Mo1 C35 117.6(3) . . ?
N1 Mo1 C35 80.2(2) . . ?
C37 Mo1 C35 59.7(4) . . ?
C36 Mo1 C35 35.7(3) . . ?
C2 Mo1 C34 99.43(19) . . ?
C1 Mo1 C34 153.6(2) . . ?
N1 Mo1 C34 88.8(2) . . ?
C37 Mo1 C34 60.0(3) . . ?
C36 Mo1 C34 59.8(2) . . ?
C35 Mo1 C34 36.1(3) . . ?
C2 Mo1 C33 95.2(2) . . ?
C1 Mo1 C33 146.0(3) . . ?
N1 Mo1 C33 123.3(3) . . ?
C37 Mo1 C33 36.3(3) . . ?
C36 Mo1 C33 59.5(3) . . ?
C35 Mo1 C33 59.3(3) . . ?
C34 Mo1 C33 35.3(3) . . ?
C2 Mo1 C13 112.48(18) . . ?
C1 Mo1 C13 121.8(2) . . ?
N1 Mo1 C13 139.06(16) . . ?
C2 Mo1 C17 146.61(18) . . ?
C1 Mo1 C17 94.15(16) . . ?
N1 Mo1 C17 125.16(16) . . ?
C13 Mo1 C17 35.1(2) . . ?
C2 Mo1 C16 154.30(15) . . ?
C1 Mo1 C16 99.07(15) . . ?
N1 Mo1 C16 91.30(14) . . ?
C13 Mo1 C16 57.56(19) . . ?
C17 Mo1 C16 34.43(15) . . ?
C2 Mo1 C14 99.81(13) . . ?
C1 Mo1 C14 152.25(14) . . ?
N1 Mo1 C14 107.93(17) . . ?
C13 Mo1 C14 34.68(18) . . ?
C17 Mo1 C14 58.14(19) . . ?
C16 Mo1 C14 57.85(16) . . ?
C4 Si1 C5 104.79(12) . . ?
C4 Si1 C3 102.71(13) . . ?
C5 Si1 C3 103.43(13) . . ?
C4 Si1 Mo1 115.63(9) . . ?
C5 Si1 Mo1 115.13(9) . . ?
C3 Si1 Mo1 113.62(8) . . ?
C10 N1 C6 114.89(17) . . ?
C10 N1 Mo1 121.96(13) . . ?
C6 N1 Mo1 122.75(13) . . ?
C8 N2 C12 120.7(2) . . ?
C8 N2 C11 121.14(19) . . ?
C12 N2 C11 117.50(19) . . ?
O1 C1 Mo1 173.8(2) . . ?
O2 C2 Mo1 176.25(19) . . ?
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 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 124.57(19) . . ?
N1 C6 H6 117.7 . . ?
C7 C6 H6 117.7 . . ?
C6 C7 C8 120.28(19) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
N2 C8 C7 122.9(2) . . ?
N2 C8 C9 121.84(19) . . ?
C7 C8 C9 115.21(18) . . ?
C10 C9 C8 120.14(19) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N1 C10 C9 124.82(19) . . ?
N1 C10 H10 117.6 . . ?
C9 C10 H10 117.6 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 108.7(4) . . ?
C14 C13 C18 126.5(7) . . ?
C17 C13 C18 123.2(7) . . ?
C14 C13 Mo1 73.2(3) . . ?
C17 C13 Mo1 72.9(3) . . ?
C18 C13 Mo1 131.2(4) . . ?
C15 C14 C13 107.0(4) . . ?
C15 C14 C19 126.5(6) . . ?
C13 C14 C19 126.3(6) . . ?
C15 C14 Mo1 73.3(2) . . ?
C13 C14 Mo1 72.1(3) . . ?
C19 C14 Mo1 124.6(3) . . ?
C14 C15 C16 108.9(4) . . ?
C14 C15 C20 125.5(5) . . ?
C16 C15 C20 125.4(5) . . ?
C14 C15 Mo1 72.3(2) . . ?
C16 C15 Mo1 72.2(2) . . ?
C20 C15 Mo1 125.6(3) . . ?
C17 C16 C15 108.1(4) . . ?
C17 C16 C21 125.1(6) . . ?
C15 C16 C21 126.5(5) . . ?
C17 C16 Mo1 72.7(2) . . ?
C15 C16 Mo1 73.3(3) . . ?
C21 C16 Mo1 125.3(3) . . ?
C16 C17 C13 107.3(5) . . ?
C16 C17 C22 123.9(6) . . ?
C13 C17 C22 128.1(6) . . ?
C16 C17 Mo1 72.9(2) . . ?
C13 C17 Mo1 72.1(3) . . ?
C22 C17 Mo1 127.6(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C34 C33 C37 107.9(7) . . ?
C34 C33 C38 123.3(10) . . ?
C37 C33 C38 128.1(11) . . ?
C34 C33 Mo1 72.0(4) . . ?
C37 C33 Mo1 70.2(6) . . ?
C38 C33 Mo1 131.2(6) . . ?
C33 C34 C35 107.4(6) . . ?
C33 C34 C39 127.5(10) . . ?
C35 C34 C39 124.5(9) . . ?
C33 C34 Mo1 72.7(4) . . ?
C35 C34 Mo1 71.0(5) . . ?
C39 C34 Mo1 128.5(5) . . ?
C36 C35 C34 108.3(6) . . ?
C36 C35 C40 126.4(11) . . ?
C34 C35 C40 124.9(9) . . ?
C36 C35 Mo1 71.9(5) . . ?
C34 C35 Mo1 73.0(4) . . ?
C40 C35 Mo1 126.5(6) . . ?
C37 C36 C35 108.6(6) . . ?
C37 C36 C41 125.9(11) . . ?
C35 C36 C41 125.3(12) . . ?
C37 C36 Mo1 72.1(6) . . ?
C35 C36 Mo1 72.3(5) . . ?
C41 C36 Mo1 124.5(5) . . ?
C36 C37 C33 107.7(8) . . ?
C36 C37 C42 121.9(12) . . ?
C33 C37 C42 128.4(13) . . ?
C36 C37 Mo1 72.3(5) . . ?
C33 C37 Mo1 73.5(6) . . ?
C42 C37 Mo1 132.2(8) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.073

# start Validation Reply Form
_vrf_PLAT029_7                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.923 Note
RESPONSE: The low completeness (< 95%) is attributable to
the mechanical limitation of our Rigaku RAXIS-IV diffractometer
with one rotating axis and planer-type Imaging plates.
The value of 92.3% is normal for a triclinic crystal system.
We believe that the quality of structure analysis is sufficient
judging from the R, Rw, and GOF values.
;
# end Validation Reply Form

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1008717'
