#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/49/4064914.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4064914
loop_
_publ_author_name
'Knispel, Christina'
'Limberg, Christian'
_publ_section_title
;
 C--H Bond Activation in a Molybdenumoxo-Bismuth Compound
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3701
_journal_paper_doi               10.1021/om2004223
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C28 H37 Bi Mo N2 O Si2, 0.5(C7 H8)'
_chemical_formula_sum            'C31.5 H41 Bi Mo N2 O Si2'
_chemical_formula_weight         824.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.113(6)
_cell_angle_beta                 95.320(6)
_cell_angle_gamma                92.209(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0300(7)
_cell_length_b                   10.6630(8)
_cell_length_c                   16.9402(13)
_cell_measurement_reflns_used    46540
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.27
_cell_volume                     1564.6(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        XPREP
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2T diffractometer'
_diffrn_measurement_method       'ω-rotation,ω-incr.=1°,316 exposures'
_diffrn_radiation_collimation    '0.5 mm diameter monocapillary'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'long fine focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22967
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    6.120
_exptl_absorpt_correction_T_max  0.68093
_exptl_absorpt_correction_T_min  0.21998
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The crystal faces were indexed by microscope on the diffractometer. After 
that a numerical absorption correction basing on a Gaussian algorithsm 
was applied, which is implemented in the X-RED program (Stoe, 2002).
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.852
_refine_diff_density_min         -2.452
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         7704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0456P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                7145
_reflns_number_total             7704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2004223_si_002.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C31.50 H41 Bi Mo N2 O Si2'
_cod_database_code               4064914
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.2583(4) 0.4588(4) 0.2921(2) 0.0150(7) Uani 1 1 d .
C2 C 0.2360(5) 0.4850(4) 0.3745(2) 0.0199(8) Uani 1 1 d .
H2 H 0.3078 0.5404 0.4141 0.024 Uiso 1 1 calc R
C3 C 0.1115(5) 0.4331(5) 0.4016(3) 0.0253(9) Uani 1 1 d .
H3 H 0.1033 0.4494 0.4588 0.030 Uiso 1 1 calc R
C4 C 0.0015(5) 0.3590(5) 0.3461(3) 0.0239(9) Uani 1 1 d .
H4 H -0.0835 0.3252 0.3648 0.029 Uiso 1 1 calc R
C5 C 0.0143(4) 0.3328(4) 0.2611(3) 0.0178(7) Uani 1 1 d .
C6 C 0.1463(4) 0.3787(4) 0.2319(2) 0.0139(7) Uani 1 1 d .
C7 C 0.1540(4) 0.3370(4) 0.1433(2) 0.0138(7) Uani 1 1 d .
C8 C 0.0300(4) 0.2697(4) 0.0922(2) 0.0174(7) Uani 1 1 d .
H8 H 0.0324 0.2492 0.0343 0.021 Uiso 1 1 calc R
C9 C -0.0980(5) 0.2313(4) 0.1234(3) 0.0201(8) Uani 1 1 d .
H9 H -0.1801 0.1852 0.0867 0.024 Uiso 1 1 calc R
C10 C -0.1045(5) 0.2599(4) 0.2057(3) 0.0210(8) Uani 1 1 d .
H10 H -0.1898 0.2308 0.2265 0.025 Uiso 1 1 calc R
C11 C 0.7094(5) 0.5825(5) 0.2815(3) 0.0221(8) Uani 1 1 d .
H11A H 0.7118 0.5047 0.2356 0.033 Uiso 1 1 calc R
H11B H 0.8036 0.5955 0.3172 0.033 Uiso 1 1 calc R
H11C H 0.6953 0.6586 0.2600 0.033 Uiso 1 1 calc R
C12 C 0.6022(5) 0.4326(4) 0.3950(3) 0.0212(8) Uani 1 1 d .
H12A H 0.5227 0.4191 0.4282 0.032 Uiso 1 1 calc R
H12B H 0.6957 0.4605 0.4308 0.032 Uiso 1 1 calc R
H12C H 0.6146 0.3509 0.3539 0.032 Uiso 1 1 calc R
C13 C 0.5383(5) 0.7189(4) 0.4210(3) 0.0250(9) Uani 1 1 d .
H13A H 0.4907 0.7809 0.3947 0.038 Uiso 1 1 calc R
H13B H 0.6385 0.7544 0.4462 0.038 Uiso 1 1 calc R
H13C H 0.4786 0.7039 0.4636 0.038 Uiso 1 1 calc R
C14 C 0.5401(5) 0.2994(5) 0.0215(3) 0.0237(9) Uani 1 1 d .
H14A H 0.5609 0.3900 0.0208 0.036 Uiso 1 1 calc R
H14B H 0.5775 0.2411 -0.0263 0.036 Uiso 1 1 calc R
H14C H 0.5898 0.2850 0.0720 0.036 Uiso 1 1 calc R
C15 C 0.2447(5) 0.3011(5) -0.0777(3) 0.0277(10) Uani 1 1 d .
H15A H 0.1399 0.2682 -0.0872 0.042 Uiso 1 1 calc R
H15B H 0.2965 0.2585 -0.1249 0.042 Uiso 1 1 calc R
H15C H 0.2505 0.3954 -0.0709 0.042 Uiso 1 1 calc R
C16 C 0.3006(6) 0.0871(4) 0.0078(3) 0.0264(9) Uani 1 1 d .
H16A H 0.3492 0.0661 0.0565 0.040 Uiso 1 1 calc R
H16B H 0.3416 0.0366 -0.0414 0.040 Uiso 1 1 calc R
H16C H 0.1931 0.0654 0.0032 0.040 Uiso 1 1 calc R
C17 C 0.1060(5) 0.8446(5) 0.2526(3) 0.0287(10) Uani 1 1 d .
H17 H 0.0930 0.8087 0.2974 0.034 Uiso 1 1 calc R
C18 C 0.0901(5) 0.9756(5) 0.2526(3) 0.0297(10) Uani 1 1 d .
H18 H 0.0612 1.0421 0.2967 0.036 Uiso 1 1 calc R
C19 C 0.1241(5) 0.9910(4) 0.1771(3) 0.0234(9) Uani 1 1 d .
H19 H 0.1209 1.0694 0.1605 0.028 Uiso 1 1 calc R
C20 C 0.1640(5) 0.8702(4) 0.1293(3) 0.0201(8) Uani 1 1 d .
H20 H 0.1979 0.8543 0.0764 0.024 Uiso 1 1 calc R
C21 C 0.1446(4) 0.7754(4) 0.1746(3) 0.0197(8) Uani 1 1 d .
C22 C 0.1607(5) 0.6347(4) 0.1456(4) 0.0304(11) Uani 1 1 d .
H22A H 0.1209 0.6063 0.0869 0.037 Uiso 1 1 calc R
H22B H 0.0960 0.5908 0.1758 0.037 Uiso 1 1 calc R
C23 C 0.4787(5) 1.0821(4) 0.3545(3) 0.0208(8) Uani 1 1 d .
H23 H 0.4786 1.0651 0.4068 0.025 Uiso 1 1 calc R
C24 C 0.3770(5) 1.1572(4) 0.3206(3) 0.0226(8) Uani 1 1 d .
H24 H 0.2985 1.2015 0.3472 0.027 Uiso 1 1 calc R
C25 C 0.4116(5) 1.1549(4) 0.2420(3) 0.0224(8) Uani 1 1 d .
H25 H 0.3617 1.1983 0.2059 0.027 Uiso 1 1 calc R
C26 C 0.5338(5) 1.0769(4) 0.2249(3) 0.0207(8) Uani 1 1 d .
H26 H 0.5769 1.0552 0.1744 0.025 Uiso 1 1 calc R
C27 C 0.5807(5) 1.0368(4) 0.2960(3) 0.0183(7) Uani 1 1 d .
C28 C 0.7127(5) 0.9600(5) 0.3065(3) 0.0271(9) Uani 1 1 d .
H28A H 0.7511 0.9269 0.2532 0.041 Uiso 1 1 calc R
H28B H 0.6829 0.8868 0.3278 0.041 Uiso 1 1 calc R
H28C H 0.7905 1.0161 0.3453 0.041 Uiso 1 1 calc R
N1 N 0.3912(4) 0.5101(3) 0.27290(19) 0.0136(6) Uani 1 1 d .
N2 N 0.2820(4) 0.3611(3) 0.1084(2) 0.0144(6) Uani 1 1 d .
O1 O 0.4370(4) 0.7925(3) 0.2401(2) 0.0251(7) Uani 1 1 d .
Si1 Si 0.55203(12) 0.56079(11) 0.34183(6) 0.0152(2) Uani 1 1 d .
Si2 Si 0.33476(13) 0.26536(11) 0.01756(7) 0.0165(2) Uani 1 1 d .
Mo1 Mo 0.34434(4) 0.93462(3) 0.24180(2) 0.01407(7) Uani 1 1 d .
Bi1 Bi 0.392554(16) 0.559180(14) 0.157202(9) 0.01514(5) Uani 1 1 d .
C102 C 0.0888(15) 1.0709(14) 0.4816(8) 0.0343(11) Uani 0.50 1 d P
H102 H 0.1370 1.1457 0.4723 0.041 Uiso 0.50 1 calc PR
C103 C 0.1565(13) 0.9524(12) 0.4645(7) 0.0343(11) Uani 0.50 1 d P
H103 H 0.2490 0.9452 0.4416 0.041 Uiso 0.50 1 calc PR
C104 C 0.0866(14) 0.8459(14) 0.4813(7) 0.0343(11) Uani 0.50 1 d P
H104 H 0.1327 0.7654 0.4706 0.041 Uiso 0.50 1 calc PR
C201 C 0.0495(13) 0.9206(12) 0.4876(7) 0.0343(11) Uani 0.50 1 d P
C202 C 0.1137(15) 1.0290(13) 0.4715(8) 0.0343(11) Uani 0.50 1 d P
H202 H 0.2066 1.0233 0.4491 0.041 Uiso 0.50 1 calc PR
C203 C 0.0470(13) 1.1457(12) 0.4871(7) 0.0343(11) Uani 0.50 1 d P
H203 H 0.0937 1.2196 0.4758 0.041 Uiso 0.50 1 calc PR
C207 C 0.1279(14) 0.7973(13) 0.4740(7) 0.0343(11) Uani 0.50 1 d P
H20A H 0.1597 0.7748 0.4185 0.051 Uiso 0.50 1 calc PR
H20B H 0.0601 0.7271 0.4799 0.051 Uiso 0.50 1 calc PR
H20C H 0.2154 0.8091 0.5146 0.051 Uiso 0.50 1 calc PR
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'
Bi Bi -4.1077 10.2566 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 3 0.1210
1 0 -3 0.1330
-1 -4 1 0.1880
2 7 -3 0.1760
-4 0 -3 0.0260
4 0 3 0.0370
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
C2 C1 N1 117.3(4) . .
C2 C1 C6 118.7(3) . .
N1 C1 C6 124.0(3) . .
C1 C2 C3 122.5(4) . .
C1 C2 H2 118.8 . .
C3 C2 H2 118.8 . .
C4 C3 C2 120.4(4) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 120.0(4) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C10 118.1(4) . .
C4 C5 C6 120.5(4) . .
C10 C5 C6 121.3(4) . .
C1 C6 C5 117.8(3) . .
C1 C6 C7 126.1(3) . .
C5 C6 C7 116.1(4) . .
N2 C7 C8 119.1(3) . .
N2 C7 C6 121.8(3) . .
C8 C7 C6 119.1(3) . .
C7 C8 C9 122.4(4) . .
C7 C8 H8 118.8 . .
C9 C8 H8 118.8 . .
C10 C9 C8 120.0(4) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C5 120.7(4) . .
C9 C10 H10 119.6 . .
C5 C10 H10 119.6 . .
Si1 C11 H11A 109.5 . .
Si1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Si1 C12 H12A 109.5 . .
Si1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si1 C13 H13A 109.5 . .
Si1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si2 C14 H14A 109.5 . .
Si2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si2 C15 H15A 109.5 . .
Si2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si2 C16 H16A 109.5 . .
Si2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Si2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C21 108.7(4) . .
C18 C17 Mo1 72.8(3) . .
C21 C17 Mo1 74.5(2) . .
C18 C17 H17 125.6 . .
C21 C17 H17 125.6 . .
Mo1 C17 H17 118.9 . .
C19 C18 C17 108.4(4) . .
C19 C18 Mo1 72.4(3) . .
C17 C18 Mo1 72.5(3) . .
C19 C18 H18 125.8 . .
C17 C18 H18 125.8 . .
Mo1 C18 H18 121.0 . .
C18 C19 C20 108.3(4) . .
C18 C19 Mo1 73.3(3) . .
C20 C19 Mo1 71.3(2) . .
C18 C19 H19 125.8 . .
C20 C19 H19 125.8 . .
Mo1 C19 H19 121.3 . .
C19 C20 C21 108.1(4) . .
C19 C20 Mo1 73.6(3) . .
C21 C20 Mo1 75.6(2) . .
C19 C20 H20 125.9 . .
C21 C20 H20 125.9 . .
Mo1 C20 H20 116.9 . .
C17 C21 C20 106.2(4) . .
C17 C21 C22 127.1(4) . .
C20 C21 C22 126.8(4) . .
C17 C21 Mo1 71.0(3) . .
C20 C21 Mo1 69.2(2) . .
C22 C21 Mo1 124.8(3) . .
C21 C22 Bi1 118.7(3) . .
C21 C22 H22A 107.6 . .
Bi1 C22 H22A 107.6 . .
C21 C22 H22B 107.6 . .
Bi1 C22 H22B 107.6 . .
H22A C22 H22B 107.1 . .
C24 C23 C27 107.7(4) . .
C24 C23 Mo1 74.8(3) . .
C27 C23 Mo1 73.0(2) . .
C24 C23 H23 126.2 . .
C27 C23 H23 126.2 . .
Mo1 C23 H23 118.0 . .
C25 C24 C23 108.4(4) . .
C25 C24 Mo1 73.6(3) . .
C23 C24 Mo1 70.3(2) . .
C25 C24 H24 125.8 . .
C23 C24 H24 125.8 . .
Mo1 C24 H24 122.0 . .
C24 C25 C26 108.3(4) . .
C24 C25 Mo1 72.7(2) . .
C26 C25 Mo1 69.8(2) . .
C24 C25 H25 125.9 . .
C26 C25 H25 125.9 . .
Mo1 C25 H25 123.2 . .
C25 C26 C27 108.1(4) . .
C25 C26 Mo1 75.5(2) . .
C27 C26 Mo1 73.2(2) . .
C25 C26 H26 125.9 . .
C27 C26 H26 125.9 . .
Mo1 C26 H26 117.4 . .
C26 C27 C23 107.3(4) . .
C26 C27 C28 125.9(4) . .
C23 C27 C28 126.9(4) . .
C26 C27 Mo1 71.6(2) . .
C23 C27 Mo1 71.7(2) . .
C28 C27 Mo1 121.6(3) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C1 N1 Si1 124.7(3) . .
C1 N1 Bi1 118.9(2) . .
Si1 N1 Bi1 115.73(16) . .
C7 N2 Si2 124.9(3) . .
C7 N2 Bi1 115.7(2) . .
Si2 N2 Bi1 117.65(17) . .
Mo1 O1 Bi1 134.03(16) . .
N1 Si1 C11 108.01(18) . .
N1 Si1 C12 110.70(18) . .
C11 Si1 C12 106.9(2) . .
N1 Si1 C13 114.0(2) . .
C11 Si1 C13 107.7(2) . .
C12 Si1 C13 109.1(2) . .
N2 Si2 C14 106.21(19) . .
N2 Si2 C15 114.5(2) . .
C14 Si2 C15 107.7(2) . .
N2 Si2 C16 112.22(18) . .
C14 Si2 C16 107.5(2) . .
C15 Si2 C16 108.3(2) . .
O1 Mo1 C20 103.53(15) . .
O1 Mo1 C26 102.49(16) . .
C20 Mo1 C26 113.72(15) . .
O1 Mo1 C23 100.99(15) . .
C20 Mo1 C23 155.43(16) . .
C26 Mo1 C23 58.61(15) . .
O1 Mo1 C27 82.98(15) . .
C20 Mo1 C27 147.85(14) . .
C26 Mo1 C27 35.20(14) . .
C23 Mo1 C27 35.29(14) . .
O1 Mo1 C19 137.13(15) . .
C20 Mo1 C19 35.06(16) . .
C26 Mo1 C19 105.85(15) . .
C23 Mo1 C19 121.14(16) . .
C27 Mo1 C19 136.40(15) . .
O1 Mo1 C17 95.54(17) . .
C20 Mo1 C17 58.14(15) . .
C26 Mo1 C17 161.72(17) . .
C23 Mo1 C17 120.91(16) . .
C27 Mo1 C17 153.62(15) . .
C19 Mo1 C17 57.53(16) . .
O1 Mo1 C18 130.20(17) . .
C20 Mo1 C18 57.89(17) . .
C26 Mo1 C18 127.26(17) . .
C23 Mo1 C18 106.15(17) . .
C27 Mo1 C18 138.89(16) . .
C19 Mo1 C18 34.27(17) . .
C17 Mo1 C18 34.66(18) . .
O1 Mo1 C24 135.72(16) . .
C20 Mo1 C24 120.53(16) . .
C26 Mo1 C24 57.51(15) . .
C23 Mo1 C24 34.91(15) . .
C27 Mo1 C24 57.78(15) . .
C19 Mo1 C24 86.99(16) . .
C17 Mo1 C24 110.48(17) . .
C18 Mo1 C24 81.64(16) . .
O1 Mo1 C25 136.78(15) . .
C20 Mo1 C25 102.09(15) . .
C26 Mo1 C25 34.70(15) . .
C23 Mo1 C25 57.51(15) . .
C27 Mo1 C25 57.60(15) . .
C19 Mo1 C25 78.80(15) . .
C17 Mo1 C25 127.59(18) . .
C18 Mo1 C25 92.95(17) . .
C24 Mo1 C25 33.72(15) . .
O1 Mo1 C21 80.93(14) . .
C20 Mo1 C21 35.21(13) . .
C26 Mo1 C21 146.14(15) . .
C23 Mo1 C21 154.66(15) . .
C27 Mo1 C21 163.20(15) . .
C19 Mo1 C21 57.80(14) . .
C17 Mo1 C21 34.49(16) . .
C18 Mo1 C21 57.45(16) . .
C24 Mo1 C21 138.94(15) . .
C25 Mo1 C21 135.40(14) . .
N1 Bi1 N2 82.53(12) . .
N1 Bi1 C22 100.31(17) . .
N2 Bi1 C22 86.61(15) . .
N1 Bi1 O1 86.78(12) . .
N2 Bi1 O1 159.42(12) . .
C22 Bi1 O1 78.04(14) . .
C201 C102 C103 120.1(12) 2_576 .
C201 C102 H102 120.0 2_576 .
C103 C102 H102 120.0 . .
C104 C103 C102 118.9(11) . .
C104 C103 H103 120.5 . .
C102 C103 H103 120.5 . .
C203 C104 C103 121.2(13) 2_576 .
C203 C104 H104 119.4 2_576 .
C103 C104 H104 119.4 . .
C202 C201 C102 118.7(11) . 2_576
C202 C201 C207 120.5(11) . .
C102 C201 C207 120.8(11) 2_576 .
C201 C202 C203 121.8(12) . .
C201 C202 H202 119.1 . .
C203 C202 H202 119.1 . .
C104 C203 C202 119.3(12) 2_576 .
C104 C203 H203 120.3 2_576 .
C202 C203 H203 120.3 . .
C201 C207 H20A 109.5 . .
C201 C207 H20B 109.5 . .
H20A C207 H20B 109.5 . .
C201 C207 H20C 109.5 . .
H20A C207 H20C 109.5 . .
H20B C207 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.385(5) .
C1 N1 1.400(5) .
C1 C6 1.443(6) .
C2 C3 1.401(6) .
C2 H2 0.9500 .
C3 C4 1.369(7) .
C3 H3 0.9500 .
C4 C5 1.410(6) .
C4 H4 0.9500 .
C5 C10 1.416(6) .
C5 C6 1.447(5) .
C6 C7 1.458(5) .
C7 N2 1.391(5) .
C7 C8 1.397(5) .
C8 C9 1.405(6) .
C8 H8 0.9500 .
C9 C10 1.355(6) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 Si1 1.866(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 Si1 1.871(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 Si1 1.877(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 Si2 1.868(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 Si2 1.875(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 Si2 1.875(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.410(8) .
C17 C21 1.416(7) .
C17 Mo1 2.364(4) .
C17 H17 0.9500 .
C18 C19 1.392(7) .
C18 Mo1 2.368(5) .
C18 H18 0.9500 .
C19 C20 1.411(6) .
C19 Mo1 2.356(4) .
C19 H19 0.9500 .
C20 C21 1.434(5) .
C20 Mo1 2.326(4) .
C20 H20 0.9500 .
C21 C22 1.469(6) .
C21 Mo1 2.410(4) .
C22 Bi1 2.281(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.418(6) .
C23 C27 1.420(6) .
C23 Mo1 2.334(4) .
C23 H23 0.9500 .
C24 C25 1.391(6) .
C24 Mo1 2.392(4) .
C24 H24 0.9500 .
C25 C26 1.413(6) .
C25 Mo1 2.402(4) .
C25 H25 0.9500 .
C26 C27 1.415(6) .
C26 Mo1 2.330(4) .
C26 H26 0.9500 .
C27 C28 1.494(6) .
C27 Mo1 2.350(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
N1 Si1 1.749(3) .
N1 Bi1 2.157(3) .
N2 Si2 1.729(4) .
N2 Bi1 2.217(3) .
O1 Mo1 1.754(3) .
O1 Bi1 2.514(3) .
C102 C201 1.394(17) 2_576
C102 C103 1.398(17) .
C102 H102 0.9500 .
C103 C104 1.385(16) .
C103 H103 0.9500 .
C104 C203 1.361(16) 2_576
C104 H104 0.9500 .
C201 C202 1.373(17) .
C201 C102 1.394(17) 2_576
C201 C207 1.493(16) .
C202 C203 1.377(17) .
C202 H202 0.9500 .
C203 C104 1.361(16) 2_576
C203 H203 0.9500 .
C207 H20A 0.9800 .
C207 H20B 0.9800 .
C207 H20C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -176.4(4) . .
C6 C1 C2 C3 2.3(6) . .
C1 C2 C3 C4 -3.7(7) . .
C2 C3 C4 C5 1.0(7) . .
C3 C4 C5 C10 -177.7(4) . .
C3 C4 C5 C6 2.8(7) . .
C2 C1 C6 C5 1.5(5) . .
N1 C1 C6 C5 -179.9(3) . .
C2 C1 C6 C7 -177.4(4) . .
N1 C1 C6 C7 1.2(6) . .
C4 C5 C6 C1 -4.1(6) . .
C10 C5 C6 C1 176.5(4) . .
C4 C5 C6 C7 174.9(4) . .
C10 C5 C6 C7 -4.6(5) . .
C1 C6 C7 N2 6.7(6) . .
C5 C6 C7 N2 -172.2(3) . .
C1 C6 C7 C8 -174.0(4) . .
C5 C6 C7 C8 7.1(5) . .
N2 C7 C8 C9 174.0(4) . .
C6 C7 C8 C9 -5.3(6) . .
C7 C8 C9 C10 0.3(6) . .
C8 C9 C10 C5 2.5(6) . .
C4 C5 C10 C9 -179.7(4) . .
C6 C5 C10 C9 -0.2(6) . .
C21 C17 C18 C19 -2.4(5) . .
Mo1 C17 C18 C19 64.0(3) . .
C21 C17 C18 Mo1 -66.4(3) . .
C17 C18 C19 C20 -1.0(5) . .
Mo1 C18 C19 C20 63.1(3) . .
C17 C18 C19 Mo1 -64.1(3) . .
C18 C19 C20 C21 3.9(5) . .
Mo1 C19 C20 C21 68.4(3) . .
C18 C19 C20 Mo1 -64.5(3) . .
C18 C17 C21 C20 4.7(5) . .
Mo1 C17 C21 C20 -60.6(3) . .
C18 C17 C21 C22 -175.0(4) . .
Mo1 C17 C21 C22 119.7(4) . .
C18 C17 C21 Mo1 65.3(3) . .
C19 C20 C21 C17 -5.3(5) . .
Mo1 C20 C21 C17 61.8(3) . .
C19 C20 C21 C22 174.4(4) . .
Mo1 C20 C21 C22 -118.5(4) . .
C19 C20 C21 Mo1 -67.0(3) . .
C17 C21 C22 Bi1 -95.3(5) . .
C20 C21 C22 Bi1 85.0(5) . .
Mo1 C21 C22 Bi1 -3.8(6) . .
C27 C23 C24 C25 2.0(5) . .
Mo1 C23 C24 C25 -64.1(3) . .
C27 C23 C24 Mo1 66.1(3) . .
C23 C24 C25 C26 0.9(5) . .
Mo1 C24 C25 C26 -61.1(3) . .
C23 C24 C25 Mo1 62.0(3) . .
C24 C25 C26 C27 -3.5(5) . .
Mo1 C25 C26 C27 -66.4(3) . .
C24 C25 C26 Mo1 63.0(3) . .
C25 C26 C27 C23 4.7(5) . .
Mo1 C26 C27 C23 -63.3(3) . .
C25 C26 C27 C28 -175.8(4) . .
Mo1 C26 C27 C28 116.2(4) . .
C25 C26 C27 Mo1 68.0(3) . .
C24 C23 C27 C26 -4.1(5) . .
Mo1 C23 C27 C26 63.2(3) . .
C24 C23 C27 C28 176.4(4) . .
Mo1 C23 C27 C28 -116.3(4) . .
C24 C23 C27 Mo1 -67.3(3) . .
C2 C1 N1 Si1 20.2(5) . .
C6 C1 N1 Si1 -158.4(3) . .
C2 C1 N1 Bi1 -149.8(3) . .
C6 C1 N1 Bi1 31.6(5) . .
C8 C7 N2 Si2 -27.8(5) . .
C6 C7 N2 Si2 151.4(3) . .
C8 C7 N2 Bi1 136.9(3) . .
C6 C7 N2 Bi1 -43.9(4) . .
C1 N1 Si1 C11 166.4(3) . .
Bi1 N1 Si1 C11 -23.2(2) . .
C1 N1 Si1 C12 49.7(4) . .
Bi1 N1 Si1 C12 -140.0(2) . .
C1 N1 Si1 C13 -73.8(4) . .
Bi1 N1 Si1 C13 96.5(2) . .
C7 N2 Si2 C14 -157.7(3) . .
Bi1 N2 Si2 C14 37.8(2) . .
C7 N2 Si2 C15 83.5(3) . .
Bi1 N2 Si2 C15 -80.9(2) . .
C7 N2 Si2 C16 -40.5(4) . .
Bi1 N2 Si2 C16 155.1(2) . .
Bi1 O1 Mo1 C20 -7.4(3) . .
Bi1 O1 Mo1 C26 -125.9(2) . .
Bi1 O1 Mo1 C23 174.2(2) . .
Bi1 O1 Mo1 C27 -155.3(3) . .
Bi1 O1 Mo1 C19 4.7(4) . .
Bi1 O1 Mo1 C17 51.2(3) . .
Bi1 O1 Mo1 C18 51.8(3) . .
Bi1 O1 Mo1 C24 178.26(18) . .
Bi1 O1 Mo1 C25 -132.2(2) . .
Bi1 O1 Mo1 C21 19.8(2) . .
C19 C20 Mo1 O1 165.7(3) . .
C21 C20 Mo1 O1 51.5(3) . .
C19 C20 Mo1 C26 -83.9(3) . .
C21 C20 Mo1 C26 161.9(2) . .
C19 C20 Mo1 C23 -17.9(5) . .
C21 C20 Mo1 C23 -132.1(3) . .
C19 C20 Mo1 C27 -95.8(4) . .
C21 C20 Mo1 C27 149.9(3) . .
C21 C20 Mo1 C19 -114.2(4) . .
C19 C20 Mo1 C17 77.6(3) . .
C21 C20 Mo1 C17 -36.6(3) . .
C19 C20 Mo1 C18 36.5(3) . .
C21 C20 Mo1 C18 -77.7(3) . .
C19 C20 Mo1 C24 -18.8(3) . .
C21 C20 Mo1 C24 -133.0(3) . .
C19 C20 Mo1 C25 -49.4(3) . .
C21 C20 Mo1 C25 -163.6(3) . .
C19 C20 Mo1 C21 114.2(4) . .
C25 C26 Mo1 O1 -172.4(3) . .
C27 C26 Mo1 O1 -57.9(3) . .
C25 C26 Mo1 C20 76.6(3) . .
C27 C26 Mo1 C20 -169.0(2) . .
C25 C26 Mo1 C23 -77.0(3) . .
C27 C26 Mo1 C23 37.5(2) . .
C25 C26 Mo1 C27 -114.5(4) . .
C25 C26 Mo1 C19 40.1(3) . .
C27 C26 Mo1 C19 154.6(3) . .
C25 C26 Mo1 C17 17.1(6) . .
C27 C26 Mo1 C17 131.6(5) . .
C25 C26 Mo1 C18 9.8(3) . .
C27 C26 Mo1 C18 124.3(3) . .
C25 C26 Mo1 C24 -35.7(3) . .
C27 C26 Mo1 C24 78.8(3) . .
C27 C26 Mo1 C25 114.5(4) . .
C25 C26 Mo1 C21 95.3(3) . .
C27 C26 Mo1 C21 -150.2(3) . .
C24 C23 Mo1 O1 175.0(3) . .
C27 C23 Mo1 O1 60.7(3) . .
C24 C23 Mo1 C20 -1.4(5) . .
C27 C23 Mo1 C20 -115.8(4) . .
C24 C23 Mo1 C26 77.0(3) . .
C27 C23 Mo1 C26 -37.4(2) . .
C24 C23 Mo1 C27 114.3(4) . .
C24 C23 Mo1 C19 -13.3(3) . .
C27 C23 Mo1 C19 -127.6(3) . .
C24 C23 Mo1 C17 -81.6(3) . .
C27 C23 Mo1 C17 164.0(2) . .
C24 C23 Mo1 C18 -47.2(3) . .
C27 C23 Mo1 C18 -161.5(3) . .
C27 C23 Mo1 C24 -114.3(4) . .
C24 C23 Mo1 C25 35.9(2) . .
C27 C23 Mo1 C25 -78.5(3) . .
C24 C23 Mo1 C21 -93.0(4) . .
C27 C23 Mo1 C21 152.7(3) . .
C26 C27 Mo1 O1 123.5(3) . .
C23 C27 Mo1 O1 -120.4(3) . .
C28 C27 Mo1 O1 2.2(4) . .
C26 C27 Mo1 C20 19.2(4) . .
C23 C27 Mo1 C20 135.3(3) . .
C28 C27 Mo1 C20 -102.1(4) . .
C23 C27 Mo1 C26 116.0(4) . .
C28 C27 Mo1 C26 -121.4(5) . .
C26 C27 Mo1 C23 -116.0(4) . .
C28 C27 Mo1 C23 122.6(5) . .
C26 C27 Mo1 C19 -36.7(4) . .
C23 C27 Mo1 C19 79.3(3) . .
C28 C27 Mo1 C19 -158.1(3) . .
C26 C27 Mo1 C17 -148.1(4) . .
C23 C27 Mo1 C17 -32.1(5) . .
C28 C27 Mo1 C17 90.5(5) . .
C26 C27 Mo1 C18 -88.5(3) . .
C23 C27 Mo1 C18 27.6(4) . .
C28 C27 Mo1 C18 150.2(3) . .
C26 C27 Mo1 C24 -78.0(3) . .
C23 C27 Mo1 C24 38.0(2) . .
C28 C27 Mo1 C24 160.7(4) . .
C26 C27 Mo1 C25 -37.8(3) . .
C23 C27 Mo1 C25 78.2(3) . .
C28 C27 Mo1 C25 -159.2(4) . .
C26 C27 Mo1 C21 106.8(5) . .
C23 C27 Mo1 C21 -137.2(5) . .
C28 C27 Mo1 C21 -14.6(7) . .
C18 C19 Mo1 O1 96.0(3) . .
C20 C19 Mo1 O1 -20.6(4) . .
C18 C19 Mo1 C20 116.6(4) . .
C18 C19 Mo1 C26 -134.5(3) . .
C20 C19 Mo1 C26 108.9(3) . .
C18 C19 Mo1 C23 -72.0(3) . .
C20 C19 Mo1 C23 171.4(2) . .
C18 C19 Mo1 C27 -113.5(3) . .
C20 C19 Mo1 C27 129.9(3) . .
C18 C19 Mo1 C17 37.1(3) . .
C20 C19 Mo1 C17 -79.5(3) . .
C20 C19 Mo1 C18 -116.6(4) . .
C18 C19 Mo1 C24 -79.6(3) . .
C20 C19 Mo1 C24 163.8(3) . .
C18 C19 Mo1 C25 -112.6(3) . .
C20 C19 Mo1 C25 130.8(3) . .
C18 C19 Mo1 C21 78.2(3) . .
C20 C19 Mo1 C21 -38.4(2) . .
C18 C17 Mo1 O1 179.1(3) . .
C21 C17 Mo1 O1 -65.1(3) . .
C18 C17 Mo1 C20 -78.4(3) . .
C21 C17 Mo1 C20 37.4(2) . .
C18 C17 Mo1 C26 -10.2(7) . .
C21 C17 Mo1 C26 105.6(5) . .
C18 C17 Mo1 C23 72.8(3) . .
C21 C17 Mo1 C23 -171.4(2) . .
C18 C17 Mo1 C27 93.8(4) . .
C21 C17 Mo1 C27 -150.5(3) . .
C18 C17 Mo1 C19 -36.7(3) . .
C21 C17 Mo1 C19 79.1(3) . .
C21 C17 Mo1 C18 115.8(4) . .
C18 C17 Mo1 C24 35.6(3) . .
C21 C17 Mo1 C24 151.4(3) . .
C18 C17 Mo1 C25 2.0(4) . .
C21 C17 Mo1 C25 117.8(3) . .
C18 C17 Mo1 C21 -115.8(4) . .
C19 C18 Mo1 O1 -117.6(3) . .
C17 C18 Mo1 O1 -1.1(4) . .
C19 C18 Mo1 C20 -37.3(3) . .
C17 C18 Mo1 C20 79.2(3) . .
C19 C18 Mo1 C26 59.5(3) . .
C17 C18 Mo1 C26 176.0(3) . .
C19 C18 Mo1 C23 122.1(3) . .
C17 C18 Mo1 C23 -121.4(3) . .
C19 C18 Mo1 C27 105.9(3) . .
C17 C18 Mo1 C27 -137.6(3) . .
C17 C18 Mo1 C19 116.5(4) . .
C19 C18 Mo1 C17 -116.5(4) . .
C19 C18 Mo1 C24 97.0(3) . .
C17 C18 Mo1 C24 -146.5(3) . .
C19 C18 Mo1 C25 65.1(3) . .
C17 C18 Mo1 C25 -178.4(3) . .
C19 C18 Mo1 C21 -79.3(3) . .
C17 C18 Mo1 C21 37.2(3) . .
C25 C24 Mo1 O1 110.1(3) . .
C23 C24 Mo1 O1 -7.0(4) . .
C25 C24 Mo1 C20 -63.5(3) . .
C23 C24 Mo1 C20 179.3(2) . .
C25 C24 Mo1 C26 36.7(3) . .
C23 C24 Mo1 C26 -80.4(3) . .
C25 C24 Mo1 C23 117.1(4) . .
C25 C24 Mo1 C27 78.7(3) . .
C23 C24 Mo1 C27 -38.5(2) . .
C25 C24 Mo1 C19 -74.2(3) . .
C23 C24 Mo1 C19 168.6(3) . .
C25 C24 Mo1 C17 -127.8(3) . .
C23 C24 Mo1 C17 115.0(3) . .
C25 C24 Mo1 C18 -108.3(3) . .
C23 C24 Mo1 C18 134.6(3) . .
C23 C24 Mo1 C25 -117.1(4) . .
C25 C24 Mo1 C21 -103.4(3) . .
C23 C24 Mo1 C21 139.4(3) . .
C24 C25 Mo1 O1 -106.8(3) . .
C26 C25 Mo1 O1 10.9(4) . .
C24 C25 Mo1 C20 127.9(3) . .
C26 C25 Mo1 C20 -114.4(3) . .
C24 C25 Mo1 C26 -117.7(4) . .
C24 C25 Mo1 C23 -37.1(3) . .
C26 C25 Mo1 C23 80.5(3) . .
C24 C25 Mo1 C27 -79.2(3) . .
C26 C25 Mo1 C27 38.4(2) . .
C24 C25 Mo1 C19 101.5(3) . .
C26 C25 Mo1 C19 -140.8(3) . .
C24 C25 Mo1 C17 69.0(3) . .
C26 C25 Mo1 C17 -173.3(2) . .
C24 C25 Mo1 C18 70.2(3) . .
C26 C25 Mo1 C18 -172.2(3) . .
C26 C25 Mo1 C24 117.7(4) . .
C24 C25 Mo1 C21 114.5(3) . .
C26 C25 Mo1 C21 -127.8(3) . .
C17 C21 Mo1 O1 113.9(3) . .
C20 C21 Mo1 O1 -129.6(3) . .
C22 C21 Mo1 O1 -8.6(4) . .
C17 C21 Mo1 C20 -116.5(4) . .
C22 C21 Mo1 C20 121.0(5) . .
C17 C21 Mo1 C26 -147.2(3) . .
C20 C21 Mo1 C26 -30.7(4) . .
C22 C21 Mo1 C26 90.4(5) . .
C17 C21 Mo1 C23 17.4(5) . .
C20 C21 Mo1 C23 133.9(4) . .
C22 C21 Mo1 C23 -105.1(5) . .
C17 C21 Mo1 C27 130.7(5) . .
C20 C21 Mo1 C27 -112.8(5) . .
C22 C21 Mo1 C27 8.3(7) . .
C17 C21 Mo1 C19 -78.2(3) . .
C20 C21 Mo1 C19 38.3(3) . .
C22 C21 Mo1 C19 159.3(5) . .
C20 C21 Mo1 C17 116.5(4) . .
C22 C21 Mo1 C17 -122.5(5) . .
C17 C21 Mo1 C18 -37.4(3) . .
C20 C21 Mo1 C18 79.1(3) . .
C22 C21 Mo1 C18 -159.9(5) . .
C17 C21 Mo1 C24 -43.1(4) . .
C20 C21 Mo1 C24 73.4(3) . .
C22 C21 Mo1 C24 -165.6(4) . .
C17 C21 Mo1 C25 -93.3(3) . .
C20 C21 Mo1 C25 23.2(4) . .
C22 C21 Mo1 C25 144.2(4) . .
C1 N1 Bi1 N2 -49.0(3) . .
Si1 N1 Bi1 N2 140.1(2) . .
C1 N1 Bi1 C22 36.2(3) . .
Si1 N1 Bi1 C22 -134.7(2) . .
C1 N1 Bi1 O1 113.4(3) . .
Si1 N1 Bi1 O1 -57.49(19) . .
C7 N2 Bi1 N1 55.0(3) . .
Si2 N2 Bi1 N1 -139.2(2) . .
C7 N2 Bi1 C22 -45.9(3) . .
Si2 N2 Bi1 C22 120.0(2) . .
C7 N2 Bi1 O1 -4.3(5) . .
Si2 N2 Bi1 O1 161.5(2) . .
C21 C22 Bi1 N1 94.7(4) . .
C21 C22 Bi1 N2 176.4(4) . .
C21 C22 Bi1 O1 10.2(4) . .
Mo1 O1 Bi1 N1 -123.8(3) . .
Mo1 O1 Bi1 N2 -65.1(4) . .
Mo1 O1 Bi1 C22 -22.5(3) . .
C201 C102 C103 C104 -2.3(18) 2_576 .
C102 C103 C104 C203 1.0(18) . 2_576
C102 C201 C202 C203 2(2) 2_576 .
C207 C201 C202 C203 -177.0(10) . .
C201 C202 C203 C104 -0.4(19) . 2_576
