data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. Carl Redshaw
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C63 H72 Cl3 Mo4 N11 O6 Si, C2 H3 N'
_chemical_formula_sum
 'C65 H75 Cl3 Mo4 N12 O6 Si'
_chemical_formula_weight          1638.57
 
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'
 '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'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/c
_symmetry_space_group_name_hall   '-P 2ybc'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    12.6653(2)
_cell_length_b                    26.0651(4)
_cell_length_c                    24.2388(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  100.2230(10)
_cell_angle_gamma                 90.00
_cell_volume                      7874.7(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     18158
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Cube
_exptl_crystal_colour             'Dark Red'
_exptl_crystal_size_max           0.18
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.18
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.382
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3320
_exptl_absorpt_coefficient_mu     0.791
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8707
_exptl_absorpt_correction_T_max   0.8707
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
 
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             94782
_diffrn_reflns_av_R_equivalents   0.0831
_diffrn_reflns_av_sigmaI/netI     0.0790
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -33
_diffrn_reflns_limit_k_max        32
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          3.00
_diffrn_reflns_theta_max          27.48
_reflns_number_total              17948
_reflns_number_gt                 12139
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement        
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction         
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_computing_publication_material   ? 
 
_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.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0537P)²+0.0000P] 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      SHELXL
_refine_ls_extinction_coef        0.00065(8)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          17948
_refine_ls_number_parameters      866
_refine_ls_number_restraints      51
_refine_ls_R_factor_all           0.0858
_refine_ls_R_factor_gt            0.0443
_refine_ls_wR_factor_ref          0.1086
_refine_ls_wR_factor_gt           0.0943
_refine_ls_goodness_of_fit_ref    1.005
_refine_ls_restrained_S_all       1.018
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
O100 O 0.26353(19) 0.71465(9) 0.14997(9) 0.0180(5) Uani 1 1 d . A .
Cl1 Cl 0.02240(7) 0.76215(4) 0.11569(4) 0.0265(2) Uani 1 1 d . . .
Cl2 Cl 0.43480(7) 0.71596(4) 0.04825(4) 0.0242(2) Uani 1 1 d . . .
Cl3 Cl 0.09410(7) 0.72234(4) 0.25343(4) 0.0244(2) Uani 1 1 d . . .
Mo1 Mo 0.12447(2) 0.686471(13) 0.092855(13) 0.01855(9) Uani 1 1 d . . .
Mo2 Mo 0.37615(2) 0.658957(12) 0.120877(12) 0.01710(9) Uani 1 1 d . . .
Mo3 Mo 0.23901(2) 0.669679(13) 0.226313(13) 0.01767(9) Uani 1 1 d . . .
Mo4 Mo 0.37863(2) 0.765756(13) 0.189421(13) 0.01861(9) Uani 1 1 d . . .
C1 C 0.1164(3) 0.75642(17) -0.01628(16) 0.0287(9) Uani 1 1 d . . .
C2 C 0.1389(3) 0.72309(17) -0.05732(16) 0.0290(10) Uani 1 1 d . . .
C3 C 0.0757(4) 0.7224(2) -0.10998(18) 0.0401(12) Uani 1 1 d . . .
H3 H 0.0917 0.6995 -0.1379 0.048 Uiso 1 1 calc R . .
C4 C -0.0107(4) 0.7552(2) -0.12172(19) 0.0456(13) Uani 1 1 d . . .
H4 H -0.0557 0.7544 -0.1575 0.055 Uiso 1 1 calc R . .
C5 C -0.0316(4) 0.7893(2) -0.0815(2) 0.0476(13) Uani 1 1 d . . .
H5 H -0.0903 0.8124 -0.0902 0.057 Uiso 1 1 calc R . .
C6 C 0.0322(3) 0.79027(19) -0.02834(19) 0.0392(11) Uani 1 1 d . . .
H6 H 0.0176 0.8140 -0.0009 0.047 Uiso 1 1 calc R . .
C7 C 0.2319(3) 0.61837(16) 0.01530(15) 0.0225(8) Uani 1 1 d . . .
C8 C 0.2253(3) 0.64121(17) -0.03771(16) 0.0270(9) Uani 1 1 d . . .
C9 C 0.2199(3) 0.61114(19) -0.08582(17) 0.0360(11) Uani 1 1 d . . .
H9 H 0.2171 0.6270 -0.1213 0.043 Uiso 1 1 calc R . .
C10 C 0.2188(4) 0.5583(2) -0.08170(19) 0.0427(12) Uani 1 1 d . . .
H10 H 0.2158 0.5379 -0.1144 0.051 Uiso 1 1 calc R . .
C11 C 0.2219(4) 0.53528(19) -0.03023(19) 0.0408(11) Uani 1 1 d . . .
H11 H 0.2189 0.4990 -0.0276 0.049 Uiso 1 1 calc R . .
C12 C 0.2295(3) 0.56506(16) 0.01791(17) 0.0293(9) Uani 1 1 d . . .
H12 H 0.2330 0.5487 0.0532 0.035 Uiso 1 1 calc R . .
N1 N 0.1801(2) 0.75247(13) 0.03873(13) 0.0244(7) Uani 1 1 d . . .
H1A H 0.1770 0.7832 0.0571 0.029 Uiso 1 1 calc R . .
H1B H 0.2504 0.7469 0.0354 0.029 Uiso 1 1 calc R . .
N2 N 0.2419(2) 0.64773(12) 0.06539(12) 0.0193(7) Uani 1 1 d . . .
O1 O 0.2328(2) 0.69400(11) -0.04274(10) 0.0284(6) Uani 1 1 d . . .
C15 C -0.0804(3) 0.64138(17) 0.01400(17) 0.0311(10) Uani 1 1 d . . .
C16 C -0.0559(4) 0.6140(3) -0.0366(3) 0.084(2) Uani 1 1 d . . .
H16A H -0.0222 0.6379 -0.0594 0.127 Uiso 1 1 calc R . .
H16B H -0.1226 0.6008 -0.0588 0.127 Uiso 1 1 calc R . .
H16C H -0.0069 0.5854 -0.0247 0.127 Uiso 1 1 calc R . .
C17 C -0.1391(5) 0.6120(3) 0.0502(2) 0.089(3) Uani 1 1 d . . .
H17A H -0.1025 0.5793 0.0600 0.133 Uiso 1 1 calc R . .
H17B H -0.2122 0.6055 0.0303 0.133 Uiso 1 1 calc R . .
H17C H -0.1419 0.6316 0.0844 0.133 Uiso 1 1 calc R . .
C18 C -0.1494(5) 0.6880(3) -0.0075(3) 0.092(3) Uani 1 1 d . . .
H18A H -0.1585 0.7098 0.0243 0.137 Uiso 1 1 calc R . .
H18B H -0.2199 0.6764 -0.0269 0.137 Uiso 1 1 calc R . .
H18C H -0.1141 0.7076 -0.0335 0.137 Uiso 1 1 calc R . .
N11 N 0.0178(2) 0.66088(13) 0.04774(13) 0.0235(7) Uani 1 1 d . . .
C21 C 0.0563(3) 0.60385(15) 0.16945(15) 0.0207(8) Uani 1 1 d . . .
C22 C 0.0934(3) 0.55400(16) 0.16309(16) 0.0256(9) Uani 1 1 d . . .
C23 C 0.0365(3) 0.51148(17) 0.17478(17) 0.0308(10) Uani 1 1 d . . .
H23 H 0.0609 0.4780 0.1681 0.037 Uiso 1 1 calc R . .
C24 C -0.0570(3) 0.51824(18) 0.19652(17) 0.0325(10) Uani 1 1 d . . .
H24 H -0.0956 0.4892 0.2060 0.039 Uiso 1 1 calc R . .
C25 C -0.0939(3) 0.56718(18) 0.20434(17) 0.0318(10) Uani 1 1 d . . .
H25 H -0.1579 0.5716 0.2192 0.038 Uiso 1 1 calc R . .
C26 C -0.0387(3) 0.60992(17) 0.19070(16) 0.0257(9) Uani 1 1 d . . .
H26 H -0.0654 0.6433 0.1958 0.031 Uiso 1 1 calc R . .
C27 C 0.3535(3) 0.57305(14) 0.20091(15) 0.0208(8) Uani 1 1 d . . .
C28 C 0.2803(3) 0.53494(15) 0.18030(16) 0.0247(9) Uani 1 1 d . . .
C29 C 0.3001(3) 0.48357(16) 0.19475(18) 0.0312(10) Uani 1 1 d . . .
H29 H 0.2510 0.4576 0.1792 0.037 Uiso 1 1 calc R . .
C30 C 0.3918(4) 0.47099(18) 0.23189(19) 0.0358(11) Uani 1 1 d . . .
H30 H 0.4055 0.4362 0.2424 0.043 Uiso 1 1 calc R . .
C31 C 0.4638(3) 0.50858(16) 0.25399(17) 0.0302(10) Uani 1 1 d . . .
H31 H 0.5262 0.4995 0.2800 0.036 Uiso 1 1 calc R . .
C32 C 0.4457(3) 0.55927(16) 0.23852(16) 0.0270(9) Uani 1 1 d . . .
H32 H 0.4962 0.5848 0.2536 0.032 Uiso 1 1 calc R . .
N21 N 0.1166(2) 0.64641(12) 0.15775(12) 0.0200(7) Uani 1 1 d . . .
N22 N 0.3323(2) 0.62484(12) 0.18551(12) 0.0190(7) Uani 1 1 d . . .
O21 O 0.1887(2) 0.54816(10) 0.14152(11) 0.0253(6) Uani 1 1 d . . .
C35 C 0.5337(3) 0.57420(15) 0.08803(16) 0.0250(9) Uani 1 1 d . . .
C36 C 0.6408(3) 0.58187(18) 0.12771(18) 0.0340(10) Uani 1 1 d . . .
H36A H 0.6659 0.6171 0.1243 0.051 Uiso 1 1 calc R . .
H36B H 0.6939 0.5578 0.1179 0.051 Uiso 1 1 calc R . .
H36C H 0.6312 0.5757 0.1664 0.051 Uiso 1 1 calc R . .
C37 C 0.4916(3) 0.51993(16) 0.09312(19) 0.0329(10) Uani 1 1 d . . .
H37A H 0.4845 0.5134 0.1321 0.049 Uiso 1 1 calc R . .
H37B H 0.5419 0.4952 0.0817 0.049 Uiso 1 1 calc R . .
H37C H 0.4214 0.5163 0.0688 0.049 Uiso 1 1 calc R . .
C38 C 0.5421(4) 0.58634(18) 0.02719(17) 0.0357(10) Uani 1 1 d . . .
H38A H 0.4712 0.5830 0.0035 0.054 Uiso 1 1 calc R . .
H38B H 0.5922 0.5623 0.0144 0.054 Uiso 1 1 calc R . .
H38C H 0.5683 0.6215 0.0248 0.054 Uiso 1 1 calc R . .
N31 N 0.4588(2) 0.61152(12) 0.10442(12) 0.0198(7) Uani 1 1 d . . .
C41 C 0.4081(3) 0.72112(14) 0.31006(15) 0.0210(8) Uani 1 1 d . . .
C42 C 0.5129(3) 0.70164(16) 0.32042(15) 0.0239(9) Uani 1 1 d . A .
C43 C 0.5750(3) 0.70642(18) 0.37299(16) 0.0311(10) Uani 1 1 d . . .
H43 H 0.6457 0.6928 0.3798 0.037 Uiso 1 1 calc R A .
C44 C 0.5361(3) 0.73072(18) 0.41592(17) 0.0354(11) Uani 1 1 d . A .
H44 H 0.5805 0.7348 0.4516 0.043 Uiso 1 1 calc R . .
C45 C 0.4323(3) 0.74898(17) 0.40655(16) 0.0324(10) Uani 1 1 d . . .
H45 H 0.4047 0.7652 0.4361 0.039 Uiso 1 1 calc R A .
C46 C 0.3682(3) 0.74390(16) 0.35461(16) 0.0254(9) Uani 1 1 d . A .
H46 H 0.2963 0.7560 0.3489 0.030 Uiso 1 1 calc R . .
C47 C 0.5842(3) 0.71085(15) 0.19376(15) 0.0226(8) Uani 1 1 d . . .
C48 C 0.6205(3) 0.69297(16) 0.24848(16) 0.0259(9) Uani 1 1 d . A .
C49 C 0.7288(3) 0.69201(19) 0.27029(18) 0.0370(11) Uani 1 1 d . . .
H49 H 0.7531 0.6799 0.3073 0.044 Uiso 1 1 calc R A .
C50 C 0.8017(3) 0.7087(2) 0.2382(2) 0.0459(13) Uani 1 1 d . A .
H50 H 0.8760 0.7088 0.2537 0.055 Uiso 1 1 calc R . .
C51 C 0.7683(3) 0.7252(2) 0.1837(2) 0.0428(13) Uani 1 1 d . . .
H51 H 0.8194 0.7357 0.1616 0.051 Uiso 1 1 calc R A .
C52 C 0.6595(3) 0.72632(17) 0.16155(18) 0.0322(10) Uani 1 1 d . A .
H52 H 0.6361 0.7377 0.1241 0.039 Uiso 1 1 calc R . .
N41 N 0.3461(2) 0.71824(12) 0.25577(12) 0.0190(7) Uani 1 1 d . A .
N42 N 0.4736(2) 0.71408(12) 0.17242(12) 0.0196(7) Uani 1 1 d . A .
O41 O 0.5454(2) 0.67267(10) 0.27790(11) 0.0255(6) Uani 1 1 d . . .
C55 C 0.2352(3) 0.60091(16) 0.33353(16) 0.0291(9) Uani 1 1 d . . .
C56 C 0.3475(4) 0.5980(2) 0.36878(18) 0.0409(11) Uani 1 1 d . . .
H56A H 0.3956 0.5804 0.3475 0.061 Uiso 1 1 calc R . .
H56B H 0.3448 0.5789 0.4034 0.061 Uiso 1 1 calc R . .
H56C H 0.3742 0.6328 0.3782 0.061 Uiso 1 1 calc R . .
C57 C 0.1585(4) 0.62930(19) 0.36524(18) 0.0425(12) Uani 1 1 d . . .
H57A H 0.1864 0.6638 0.3751 0.064 Uiso 1 1 calc R . .
H57B H 0.1526 0.6104 0.3995 0.064 Uiso 1 1 calc R . .
H57C H 0.0877 0.6319 0.3414 0.064 Uiso 1 1 calc R . .
C58 C 0.1927(4) 0.54802(18) 0.31651(18) 0.0414(12) Uani 1 1 d . . .
H58A H 0.1206 0.5509 0.2940 0.062 Uiso 1 1 calc R . .
H58B H 0.1896 0.5276 0.3501 0.062 Uiso 1 1 calc R . .
H58C H 0.2404 0.5312 0.2943 0.062 Uiso 1 1 calc R . .
N51 N 0.2391(2) 0.63045(12) 0.28289(12) 0.0212(7) Uani 1 1 d . . .
C61 C 0.5184(3) 0.82907(15) 0.28321(15) 0.0233(8) Uani 1 1 d . . .
C62 C 0.4577(3) 0.85508(15) 0.31783(16) 0.0265(9) Uani 1 1 d . A .
C63 C 0.5067(4) 0.87820(16) 0.36685(16) 0.0320(10) Uani 1 1 d . . .
H63 H 0.4654 0.8948 0.3907 0.038 Uiso 1 1 calc R A .
C64 C 0.6182(4) 0.87676(17) 0.38067(18) 0.0348(10) Uani 1 1 d . A .
H64 H 0.6528 0.8932 0.4140 0.042 Uiso 1 1 calc R . .
C65 C 0.6792(3) 0.85221(17) 0.34727(18) 0.0340(10) Uani 1 1 d . . .
H65 H 0.7551 0.8514 0.3578 0.041 Uiso 1 1 calc R A .
C66 C 0.6302(3) 0.82862(16) 0.29822(17) 0.0278(9) Uani 1 1 d . A .
H66 H 0.6725 0.8121 0.2748 0.033 Uiso 1 1 calc R . .
C67 C 0.2328(3) 0.86348(15) 0.21606(17) 0.0245(9) Uani 1 1 d . . .
C68 C 0.2975(3) 0.88609(15) 0.26214(16) 0.0248(9) Uani 1 1 d . A .
C69 C 0.3066(3) 0.93865(16) 0.26735(18) 0.0327(10) Uani 1 1 d . . .
H69 H 0.3509 0.9534 0.2992 0.039 Uiso 1 1 calc R A .
C70 C 0.2508(4) 0.96987(18) 0.2259(2) 0.0373(11) Uani 1 1 d . A .
H70 H 0.2579 1.0061 0.2286 0.045 Uiso 1 1 calc R . .
C71 C 0.1841(4) 0.94774(19) 0.1804(2) 0.0405(12) Uani 1 1 d . . .
H71 H 0.1444 0.9691 0.1524 0.049 Uiso 1 1 calc R A .
C72 C 0.1750(3) 0.89530(17) 0.17525(18) 0.0312(10) Uani 1 1 d . A .
H72 H 0.1293 0.8807 0.1438 0.037 Uiso 1 1 calc R . .
N61 N 0.4656(2) 0.80353(12) 0.23622(13) 0.0214(7) Uani 1 1 d . A .
N62 N 0.2285(2) 0.80920(12) 0.21108(13) 0.0225(7) Uani 1 1 d . A .
H62A H 0.1705 0.8011 0.1839 0.027 Uiso 1 1 calc R . .
H62B H 0.2149 0.7962 0.2444 0.027 Uiso 1 1 calc R . .
O61 O 0.3463(2) 0.85332(10) 0.30441(11) 0.0272(6) Uani 1 1 d . . .
C75A C 0.5504(6) 0.8347(4) 0.0892(5) 0.0546(13) Uani 0.478(6) 1 d PDU A 1
H75A H 0.5904 0.8299 0.1274 0.082 Uiso 0.478(6) 1 calc PR A 1
H75B H 0.5859 0.8610 0.0701 0.082 Uiso 0.478(6) 1 calc PR A 1
H75C H 0.5483 0.8023 0.0686 0.082 Uiso 0.478(6) 1 calc PR A 1
C76A C 0.3371(9) 0.8645(4) 0.0210(3) 0.0533(12) Uani 0.478(6) 1 d PDU A 1
H76A H 0.3376 0.8320 0.0006 0.080 Uiso 0.478(6) 1 calc PR A 1
H76B H 0.3729 0.8910 0.0024 0.080 Uiso 0.478(6) 1 calc PR A 1
H76C H 0.2629 0.8748 0.0214 0.080 Uiso 0.478(6) 1 calc PR A 1
C77A C 0.4250(11) 0.9169(4) 0.1328(5) 0.0586(16) Uani 0.478(6) 1 d PDU A 1
H77A H 0.3567 0.9355 0.1274 0.088 Uiso 0.478(6) 1 calc PR A 1
H77B H 0.4795 0.9380 0.1197 0.088 Uiso 0.478(6) 1 calc PR A 1
H77C H 0.4479 0.9092 0.1727 0.088 Uiso 0.478(6) 1 calc PR A 1
O71A O 0.3498(9) 0.8155(5) 0.1251(5) 0.0208(11) Uani 0.478(6) 1 d PDU A 1
Si71 Si 0.4077(5) 0.8562(3) 0.0925(3) 0.0471(4) Uani 0.478(6) 1 d PDU A 1
C75B C 0.5066(7) 0.8402(4) 0.0515(4) 0.0546(13) Uani 0.522(6) 1 d PDU A 2
H75D H 0.4892 0.8074 0.0322 0.082 Uiso 0.522(6) 1 calc PR A 2
H75E H 0.5757 0.8373 0.0769 0.082 Uiso 0.522(6) 1 calc PR A 2
H75F H 0.5108 0.8671 0.0238 0.082 Uiso 0.522(6) 1 calc PR A 2
C76B C 0.2849(7) 0.8842(3) 0.0407(3) 0.0533(12) Uani 0.522(6) 1 d PDU A 2
H76D H 0.2524 0.8572 0.0150 0.080 Uiso 0.522(6) 1 calc PR A 2
H76E H 0.3107 0.9119 0.0192 0.080 Uiso 0.522(6) 1 calc PR A 2
H76F H 0.2313 0.8977 0.0614 0.080 Uiso 0.522(6) 1 calc PR A 2
C77B C 0.4487(10) 0.9069(4) 0.1441(5) 0.0586(16) Uani 0.522(6) 1 d PDU A 2
H77D H 0.3906 0.9159 0.1642 0.088 Uiso 0.522(6) 1 calc PR A 2
H77E H 0.4698 0.9374 0.1249 0.088 Uiso 0.522(6) 1 calc PR A 2
H77F H 0.5105 0.8943 0.1708 0.088 Uiso 0.522(6) 1 calc PR A 2
O71B O 0.3528(8) 0.8090(4) 0.1202(4) 0.0208(11) Uani 0.522(6) 1 d PDU A 2
Si72 Si 0.4019(5) 0.8565(3) 0.0918(3) 0.0471(4) Uani 0.522(6) 1 d PDU A 2
C81A C 0.939(3) 0.8699(14) 0.2467(11) 0.068(2) Uani 0.227(9) 1 d PD B 1
C82A C 0.878(3) 0.8777(15) 0.1919(11) 0.088(3) Uani 0.227(9) 1 d PD B 1
H82A H 0.9074 0.9072 0.1745 0.131 Uiso 0.227(9) 1 calc PR B 1
H82B H 0.8031 0.8844 0.1945 0.131 Uiso 0.227(9) 1 calc PR B 1
H82C H 0.8827 0.8470 0.1692 0.131 Uiso 0.227(9) 1 calc PR B 1
N81A N 0.992(3) 0.8769(11) 0.2876(11) 0.089(3) Uani 0.227(9) 1 d PD B 1
C81B C 0.9212(8) 0.8640(4) 0.2652(4) 0.068(2) Uani 0.773(9) 1 d PD B 2
C82B C 0.9162(8) 0.8423(4) 0.2112(4) 0.088(3) Uani 0.773(9) 1 d PD B 2
H82D H 0.9446 0.8668 0.1869 0.131 Uiso 0.773(9) 1 calc PR B 2
H82E H 0.8414 0.8342 0.1952 0.131 Uiso 0.773(9) 1 calc PR B 2
H82F H 0.9590 0.8107 0.2142 0.131 Uiso 0.773(9) 1 calc PR B 2
N81B N 0.9274(8) 0.8786(3) 0.3085(4) 0.089(3) Uani 0.773(9) 1 d PD 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
O100 Mo4 2.078(2) . ?
O100 Mo1 2.166(2) . ?
O100 Mo2 2.235(2) . ?
O100 Mo3 2.258(2) . ?
Cl1 Mo1 2.4744(10) . ?
Cl2 Mo2 2.5145(10) . ?
Cl3 Mo3 2.4725(9) . ?
Mo1 N11 1.715(3) . ?
Mo1 N21 1.905(3) . ?
Mo1 N2 2.007(3) . ?
Mo1 N1 2.346(3) . ?
Mo1 Mo2 3.2200(4) . ?
Mo2 N31 1.712(3) . ?
Mo2 N22 1.965(3) . ?
Mo2 N2 1.993(3) . ?
Mo2 N42 2.145(3) . ?
Mo3 N51 1.710(3) . ?
Mo3 N41 1.900(3) . ?
Mo3 N22 2.039(3) . ?
Mo3 N21 2.149(3) . ?
Mo4 N61 1.739(3) . ?
Mo4 N42 1.899(3) . ?
Mo4 O71B 1.999(8) . ?
Mo4 O71A 2.011(9) . ?
Mo4 N41 2.127(3) . ?
Mo4 N62 2.351(3) . ?
C1 C6 1.376(6) . ?
C1 C2 1.388(6) . ?
C1 N1 1.434(5) . ?
C2 C3 1.381(6) . ?
C2 O1 1.401(5) . ?
C3 C4 1.379(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.392(6) . ?
C7 C8 1.405(5) . ?
C7 N2 1.422(5) . ?
C8 O1 1.386(5) . ?
C8 C9 1.397(6) . ?
C9 C10 1.380(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
C15 N11 1.454(5) . ?
C15 C17 1.462(7) . ?
C15 C16 1.499(7) . ?
C15 C18 1.533(7) . ?
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 . ?
C21 C26 1.399(5) . ?
C21 C22 1.399(6) . ?
C21 N21 1.404(5) . ?
C22 C23 1.378(6) . ?
C22 O21 1.406(5) . ?
C23 C24 1.391(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.390(5) . ?
C27 C32 1.395(5) . ?
C27 N22 1.414(5) . ?
C28 C29 1.395(6) . ?
C28 O21 1.401(5) . ?
C29 C30 1.376(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C35 N31 1.462(5) . ?
C35 C37 1.524(6) . ?
C35 C38 1.530(6) . ?
C35 C36 1.530(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C42 1.401(5) . ?
C41 C46 1.403(5) . ?
C41 N41 1.410(5) . ?
C42 C43 1.379(5) . ?
C42 O41 1.397(4) . ?
C43 C44 1.382(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.395(5) . ?
C47 C48 1.404(5) . ?
C47 N42 1.407(5) . ?
C48 C49 1.381(5) . ?
C48 O41 1.391(5) . ?
C49 C50 1.379(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.388(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C55 N51 1.457(5) . ?
C55 C58 1.510(6) . ?
C55 C56 1.525(6) . ?
C55 C57 1.532(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C61 N61 1.385(5) . ?
C61 C66 1.398(5) . ?
C61 C62 1.409(6) . ?
C62 C63 1.378(5) . ?
C62 O61 1.392(5) . ?
C63 C64 1.392(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.373(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.394(5) . ?
C67 C72 1.394(6) . ?
C67 N62 1.420(5) . ?
C68 C69 1.379(6) . ?
C68 O61 1.391(5) . ?
C69 C70 1.385(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.375(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
N62 H62A 0.9200 . ?
N62 H62B 0.9200 . ?
C75A Si71 1.908(8) . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C76A Si71 1.817(8) . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C77A Si71 1.851(8) . ?
C77A H77A 0.9800 . ?
C77A H77B 0.9800 . ?
C77A H77C 0.9800 . ?
O71A Si71 1.578(9) . ?
C75B Si72 1.831(10) . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76B Si72 1.899(10) . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77B Si72 1.849(9) . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
O71B Si72 1.595(8) . ?
C81A N81A 1.112(10) . ?
C81A C82A 1.424(13) . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C81B N81B 1.107(9) . ?
C81B C82B 1.417(11) . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 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
Mo4 O100 Mo1 159.34(13) . . ?
Mo4 O100 Mo2 97.28(9) . . ?
Mo1 O100 Mo2 94.03(9) . . ?
Mo4 O100 Mo3 98.22(9) . . ?
Mo1 O100 Mo3 97.66(9) . . ?
Mo2 O100 Mo3 96.30(9) . . ?
N11 Mo1 N21 99.35(14) . . ?
N11 Mo1 N2 98.00(14) . . ?
N21 Mo1 N2 98.55(12) . . ?
N11 Mo1 O100 176.80(13) . . ?
N21 Mo1 O100 79.28(11) . . ?
N2 Mo1 O100 79.40(11) . . ?
N11 Mo1 N1 102.08(13) . . ?
N21 Mo1 N1 158.19(12) . . ?
N2 Mo1 N1 82.51(12) . . ?
O100 Mo1 N1 79.52(10) . . ?
N11 Mo1 Cl1 93.96(11) . . ?
N21 Mo1 Cl1 98.41(9) . . ?
N2 Mo1 Cl1 157.33(9) . . ?
O100 Mo1 Cl1 89.12(7) . . ?
N1 Mo1 Cl1 76.18(8) . . ?
N11 Mo1 Mo2 133.33(11) . . ?
N21 Mo1 Mo2 84.19(9) . . ?
N2 Mo1 Mo2 36.25(8) . . ?
O100 Mo1 Mo2 43.82(6) . . ?
N1 Mo1 Mo2 84.10(8) . . ?
Cl1 Mo1 Mo2 131.86(3) . . ?
N31 Mo2 N22 97.45(13) . . ?
N31 Mo2 N2 102.72(13) . . ?
N22 Mo2 N2 98.27(12) . . ?
N31 Mo2 N42 107.88(13) . . ?
N22 Mo2 N42 93.07(12) . . ?
N2 Mo2 N42 145.59(12) . . ?
N31 Mo2 O100 173.31(12) . . ?
N22 Mo2 O100 75.88(11) . . ?
N2 Mo2 O100 78.03(11) . . ?
N42 Mo2 O100 73.43(10) . . ?
N31 Mo2 Cl2 89.71(10) . . ?
N22 Mo2 Cl2 170.35(9) . . ?
N2 Mo2 Cl2 86.38(9) . . ?
N42 Mo2 Cl2 78.52(8) . . ?
O100 Mo2 Cl2 96.98(7) . . ?
N31 Mo2 Mo1 137.29(10) . . ?
N22 Mo2 Mo1 81.95(8) . . ?
N2 Mo2 Mo1 36.54(9) . . ?
N42 Mo2 Mo1 114.80(8) . . ?
O100 Mo2 Mo1 42.15(6) . . ?
Cl2 Mo2 Mo1 97.19(2) . . ?
N51 Mo3 N41 101.43(13) . . ?
N51 Mo3 N22 97.37(13) . . ?
N41 Mo3 N22 97.32(12) . . ?
N51 Mo3 N21 110.42(13) . . ?
N41 Mo3 N21 147.97(12) . . ?
N22 Mo3 N21 82.18(11) . . ?
N51 Mo3 O100 170.66(12) . . ?
N41 Mo3 O100 76.66(11) . . ?
N22 Mo3 O100 73.98(11) . . ?
N21 Mo3 O100 72.43(10) . . ?
N51 Mo3 Cl3 90.78(10) . . ?
N41 Mo3 Cl3 92.55(9) . . ?
N22 Mo3 Cl3 165.67(8) . . ?
N21 Mo3 Cl3 83.94(8) . . ?
O100 Mo3 Cl3 98.41(7) . . ?
N61 Mo4 N42 100.99(14) . . ?
N61 Mo4 O71B 102.6(3) . . ?
N42 Mo4 O71B 103.5(4) . . ?
N61 Mo4 O71A 98.5(4) . . ?
N42 Mo4 O71A 108.9(4) . . ?
O71B Mo4 O71A 6.1(8) . . ?
N61 Mo4 O100 166.93(12) . . ?
N42 Mo4 O100 82.25(11) . . ?
O71B Mo4 O100 88.7(3) . . ?
O71A Mo4 O100 92.3(4) . . ?
N61 Mo4 N41 91.24(13) . . ?
N42 Mo4 N41 88.06(12) . . ?
O71B Mo4 N41 159.7(3) . . ?
O71A Mo4 N41 158.3(3) . . ?
O100 Mo4 N41 76.15(10) . . ?
N61 Mo4 N62 91.45(12) . . ?
N42 Mo4 N62 163.44(12) . . ?
O71B Mo4 N62 84.1(3) . . ?
O71A Mo4 N62 79.6(4) . . ?
O100 Mo4 N62 83.25(10) . . ?
N41 Mo4 N62 80.73(11) . . ?
C6 C1 C2 119.9(4) . . ?
C6 C1 N1 122.0(4) . . ?
C2 C1 N1 117.9(4) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 O1 123.5(4) . . ?
C1 C2 O1 115.5(3) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.0(5) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C12 C7 C8 117.8(3) . . ?
C12 C7 N2 119.9(3) . . ?
C8 C7 N2 122.3(4) . . ?
O1 C8 C9 118.5(4) . . ?
O1 C8 C7 120.5(3) . . ?
C9 C8 C7 120.8(4) . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 121.2(4) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C1 N1 Mo1 113.4(2) . . ?
C1 N1 H1A 108.9 . . ?
Mo1 N1 H1A 108.9 . . ?
C1 N1 H1B 108.9 . . ?
Mo1 N1 H1B 108.9 . . ?
H1A N1 H1B 107.7 . . ?
C7 N2 Mo2 126.2(2) . . ?
C7 N2 Mo1 126.5(2) . . ?
Mo2 N2 Mo1 107.22(13) . . ?
C8 O1 C2 119.4(3) . . ?
N11 C15 C17 108.7(4) . . ?
N11 C15 C16 110.3(3) . . ?
C17 C15 C16 116.3(5) . . ?
N11 C15 C18 107.1(4) . . ?
C17 C15 C18 107.4(5) . . ?
C16 C15 C18 106.7(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 N11 Mo1 173.3(3) . . ?
C26 C21 C22 118.2(4) . . ?
C26 C21 N21 121.3(4) . . ?
C22 C21 N21 120.4(3) . . ?
C23 C22 C21 121.8(4) . . ?
C23 C22 O21 120.2(4) . . ?
C21 C22 O21 117.9(3) . . ?
C22 C23 C24 119.2(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C32 118.6(4) . . ?
C28 C27 N22 120.3(3) . . ?
C32 C27 N22 121.1(3) . . ?
C27 C28 C29 121.1(4) . . ?
C27 C28 O21 119.1(3) . . ?
C29 C28 O21 119.7(4) . . ?
C30 C29 C28 119.1(4) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 120.5(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C21 N21 Mo1 135.2(2) . . ?
C21 N21 Mo3 114.2(2) . . ?
Mo1 N21 Mo3 110.32(14) . . ?
C27 N22 Mo2 125.1(2) . . ?
C27 N22 Mo3 121.2(2) . . ?
Mo2 N22 Mo3 113.42(15) . . ?
C28 O21 C22 116.1(3) . . ?
N31 C35 C37 110.0(3) . . ?
N31 C35 C38 106.5(3) . . ?
C37 C35 C38 110.8(3) . . ?
N31 C35 C36 106.7(3) . . ?
C37 C35 C36 110.7(3) . . ?
C38 C35 C36 111.9(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 N31 Mo2 175.3(3) . . ?
C42 C41 C46 118.3(3) . . ?
C42 C41 N41 120.1(3) . . ?
C46 C41 N41 121.6(3) . . ?
C43 C42 O41 122.4(3) . . ?
C43 C42 C41 120.0(3) . . ?
O41 C42 C41 117.2(3) . . ?
C42 C43 C44 121.0(4) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 119.4(4) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 120.6(4) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C47 C48 118.9(3) . . ?
C52 C47 N42 120.8(4) . . ?
C48 C47 N42 120.3(3) . . ?
C49 C48 O41 121.4(4) . . ?
C49 C48 C47 120.2(4) . . ?
O41 C48 C47 118.2(3) . . ?
C50 C49 C48 119.8(4) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 121.0(4) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C52 119.4(4) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C51 C52 C47 120.5(4) . . ?
C51 C52 H52 119.8 . . ?
C47 C52 H52 119.8 . . ?
C41 N41 Mo3 129.0(2) . . ?
C41 N41 Mo4 121.6(2) . . ?
Mo3 N41 Mo4 108.96(13) . . ?
C47 N42 Mo4 126.2(2) . . ?
C47 N42 Mo2 127.3(2) . . ?
Mo4 N42 Mo2 106.27(13) . . ?
C48 O41 C42 119.4(3) . . ?
N51 C55 C58 108.4(3) . . ?
N51 C55 C56 109.3(3) . . ?
C58 C55 C56 111.1(4) . . ?
N51 C55 C57 106.6(3) . . ?
C58 C55 C57 110.5(4) . . ?
C56 C55 C57 110.7(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 N51 Mo3 174.8(3) . . ?
N61 C61 C66 122.0(4) . . ?
N61 C61 C62 119.1(3) . . ?
C66 C61 C62 118.9(4) . . ?
C63 C62 O61 120.0(4) . . ?
C63 C62 C61 120.9(4) . . ?
O61 C62 C61 118.9(3) . . ?
C62 C63 C64 118.6(4) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 H63 120.7 . . ?
C65 C64 C63 121.6(4) . . ?
C65 C64 H64 119.2 . . ?
C63 C64 H64 119.2 . . ?
C64 C65 C66 120.0(4) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0(4) . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C68 C67 C72 118.5(4) . . ?
C68 C67 N62 119.8(3) . . ?
C72 C67 N62 121.7(4) . . ?
C69 C68 O61 121.6(4) . . ?
C69 C68 C67 121.4(4) . . ?
O61 C68 C67 116.9(3) . . ?
C68 C69 C70 119.6(4) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C69 C70 C71 119.4(4) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
C72 C71 C70 120.9(4) . . ?
C72 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
C71 C72 C67 120.1(4) . . ?
C71 C72 H72 119.9 . . ?
C67 C72 H72 119.9 . . ?
C61 N61 Mo4 165.0(3) . . ?
C67 N62 Mo4 118.6(2) . . ?
C67 N62 H62A 107.7 . . ?
Mo4 N62 H62A 107.7 . . ?
C67 N62 H62B 107.7 . . ?
Mo4 N62 H62B 107.7 . . ?
H62A N62 H62B 107.1 . . ?
C68 O61 C62 116.8(3) . . ?
Si71 O71A Mo4 141.7(7) . . ?
O71A Si71 C76A 111.3(5) . . ?
O71A Si71 C77A 109.4(5) . . ?
C76A Si71 C77A 113.2(5) . . ?
O71A Si71 C75A 110.6(6) . . ?
C76A Si71 C75A 107.7(5) . . ?
C77A Si71 C75A 104.4(5) . . ?
Si72 C75B H75D 109.5 . . ?
Si72 C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
Si72 C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
Si72 C76B H76D 109.5 . . ?
Si72 C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
Si72 C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
Si72 C77B H77D 109.5 . . ?
Si72 C77B H77E 109.5 . . ?
H77D C77B H77E 109.5 . . ?
Si72 C77B H77F 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
Si72 O71B Mo4 141.3(7) . . ?
O71B Si72 C75B 115.2(6) . . ?
O71B Si72 C77B 111.1(5) . . ?
C75B Si72 C77B 110.9(5) . . ?
O71B Si72 C76B 104.9(5) . . ?
C75B Si72 C76B 107.1(5) . . ?
C77B Si72 C76B 107.1(5) . . ?
N81A C81A C82A 162(3) . . ?
N81B C81B C82B 176.3(13) . . ?
C81B C82B H82D 109.5 . . ?
C81B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
C81B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.994
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.994
_refine_diff_density_max    1.204
_refine_diff_density_min   -0.906
_refine_diff_density_rms    0.116
