#------------------------------------------------------------------------------
#$Date: 2023-05-25 05:03:52 +0300 (Thu, 25 May 2023) $
#$Revision: 283999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312114.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312114
loop_
_publ_author_name
'Minyaev, Mikhail E.'
'Vinogradov, Alexander A.'
'Nifant'ev, Ilya E.'
'Churakov, Andrei V.'
_publ_section_title
;
 Crystal structure of
 (2,2'-bi-pyridine-κ²N,N')-trans-bis-(tert-butyl-dimethyl-sil-yloxy)-cis-dioxidomolybdenum(VI).
;
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              970
_journal_page_last               972
_journal_paper_doi               10.1107/S2056989018008472
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Mo (C6 H15 O Si)2 O2 (C10 H8 N2)]'
_chemical_formula_moiety         'C22 H38 Mo N2 O4 Si2'
_chemical_formula_sum            'C22 H38 Mo N2 O4 Si2'
_chemical_formula_weight         546.66
_chemical_name_common
;
Bis(tert-butyldimethylsilyloxy)dioxomolybdenum(2,2'-bipyridyl)
;
_chemical_name_systematic
;
(2,2'-Bipyridine-κ²N,N')-trans-bis(tert-\
butyldimethylsilyloxy)-cis-dioxiomolybdenum(VI)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                113.144(2)
_cell_angle_beta                 91.133(2)
_cell_angle_gamma                105.501(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4027(8)
_cell_length_b                   12.8657(13)
_cell_length_c                   14.4266(14)
_cell_measurement_reflns_used    4261
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.155
_cell_measurement_theta_min      2.541
_cell_volume                     1368.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al.,
2008)
;
_computing_publication_material
;
SHELXL2017/1 (Sheldrick, 2015) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2017/1 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14073
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         2.541
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.7971
_exptl_absorpt_correction_T_min  0.6122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.757
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0328P)²+0.2626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                5158
_reflns_number_total             6550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            su5447sup1.cif
_cod_data_source_block           I
_cod_database_code               2312114
_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.
;
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo1 0.52976(2) 0.50708(2) 0.72617(2) 0.02159(6) Uani d 1 . .
Si Si1 0.49782(9) 0.23030(6) 0.72652(5) 0.03018(16) Uani d 1 . .
Si Si2 0.76259(8) 0.79213(6) 0.75979(5) 0.02501(15) Uani d 1 . .
N N1 0.7113(2) 0.44628(16) 0.60828(14) 0.0215(4) Uani d 1 . .
N N2 0.7921(2) 0.53749(17) 0.80986(14) 0.0212(4) Uani d 1 . .
O O1 0.5091(2) 0.35145(15) 0.71423(14) 0.0351(4) Uani d 1 . .
O O2 0.6496(2) 0.65577(14) 0.72517(12) 0.0294(4) Uani d 1 . .
O O3 0.4593(2) 0.55966(17) 0.84064(13) 0.0349(4) Uani d 1 . .
O O4 0.36694(19) 0.46985(16) 0.63499(13) 0.0329(4) Uani d 1 . .
C C1 0.6609(3) 0.3972(2) 0.50836(18) 0.0292(5) Uani d 1 . .
H H1 0.555036 0.397932 0.484733 0.035 Uiso calc 1 . .
C C2 0.7559(3) 0.3452(3) 0.43764(19) 0.0398(7) Uani d 1 . .
H H2 0.716631 0.310979 0.366791 0.048 Uiso calc 1 . .
C C3 0.9084(3) 0.3443(3) 0.4724(2) 0.0458(8) Uani d 1 . .
H H3 0.975418 0.307597 0.425645 0.055 Uiso calc 1 . .
C C4 0.9640(3) 0.3968(2) 0.57561(19) 0.0350(6) Uani d 1 . .
H H4 1.070137 0.397791 0.600557 0.042 Uiso calc 1 . .
C C5 0.8626(3) 0.4483(2) 0.64229(17) 0.0220(5) Uani d 1 . .
C C6 0.9120(3) 0.5063(2) 0.75423(17) 0.0213(5) Uani d 1 . .
C C7 1.0721(3) 0.5303(2) 0.79989(18) 0.0302(6) Uani d 1 . .
H H7 1.155480 0.508329 0.759516 0.036 Uiso calc 1 . .
C C8 1.1091(3) 0.5865(3) 0.90479(19) 0.0365(7) Uani d 1 . .
H H8 1.218304 0.604139 0.937403 0.044 Uiso calc 1 . .
C C9 0.9851(3) 0.6166(2) 0.96145(19) 0.0335(6) Uani d 1 . .
H H9 1.007172 0.654825 1.033667 0.040 Uiso calc 1 . .
C C10 0.8284(3) 0.5901(2) 0.91123(17) 0.0266(5) Uani d 1 . .
H H10 0.742823 0.609994 0.950338 0.032 Uiso calc 1 . .
C C11 0.5902(4) 0.2679(3) 0.8581(3) 0.0663(10) Uani d 1 . .
H H11A 0.540588 0.323552 0.907140 0.099 Uiso calc 1 . .
H H11B 0.711021 0.304435 0.866646 0.099 Uiso calc 1 . .
H H11C 0.567837 0.195617 0.869773 0.099 Uiso calc 1 . .
C C12 0.6180(5) 0.1462(3) 0.6336(3) 0.0723(11) Uani d 1 . .
H H12A 0.735789 0.193257 0.648619 0.108 Uiso calc 1 . .
H H12B 0.573603 0.130178 0.564370 0.108 Uiso calc 1 . .
H H12C 0.607803 0.071187 0.638913 0.108 Uiso calc 1 . .
C C13 0.2713(4) 0.1436(3) 0.7013(2) 0.0406(7) Uani d 1 . .
C C14 0.1814(4) 0.2076(4) 0.7858(3) 0.0682(11) Uani d 1 . .
H H14A 0.062089 0.164346 0.770465 0.102 Uiso calc 1 . .
H H14B 0.197187 0.287983 0.790677 0.102 Uiso calc 1 . .
H H14C 0.227105 0.211773 0.850591 0.102 Uiso calc 1 . .
C C15 0.2504(5) 0.0183(3) 0.6950(3) 0.0739(12) Uani d 1 . .
H H15A 0.131507 -0.026089 0.680629 0.111 Uiso calc 1 . .
H H15B 0.298124 0.024024 0.760015 0.111 Uiso calc 1 . .
H H15C 0.308173 -0.022823 0.640459 0.111 Uiso calc 1 . .
C C16 0.1928(4) 0.1339(3) 0.6008(3) 0.0663(11) Uani d 1 . .
H H16A 0.073361 0.091631 0.589027 0.099 Uiso calc 1 . .
H H16B 0.246525 0.090336 0.545051 0.099 Uiso calc 1 . .
H H16C 0.208028 0.213434 0.603852 0.099 Uiso calc 1 . .
C C17 0.7485(4) 0.8299(3) 0.6479(2) 0.0395(7) Uani d 1 . .
H H17A 0.779816 0.771938 0.589129 0.059 Uiso calc 1 . .
H H17B 0.824427 0.909248 0.664271 0.059 Uiso calc 1 . .
H H17C 0.633928 0.828417 0.631510 0.059 Uiso calc 1 . .
C C18 0.9844(3) 0.8106(2) 0.8014(2) 0.0341(6) Uani d 1 . .
H H18A 1.028364 0.758651 0.745049 0.051 Uiso calc 1 . .
H H18B 0.989910 0.789604 0.859472 0.051 Uiso calc 1 . .
H H18C 1.051098 0.893156 0.821405 0.051 Uiso calc 1 . .
C C19 0.6780(3) 0.8919(2) 0.86890(19) 0.0323(6) Uani d 1 . .
C C20 0.7706(4) 1.0223(3) 0.8951(2) 0.0536(8) Uani d 1 . .
H H20A 0.729747 1.073145 0.953875 0.080 Uiso calc 1 . .
H H20B 0.750759 1.040231 0.836610 0.080 Uiso calc 1 . .
H H20C 0.890478 1.036863 0.911493 0.080 Uiso calc 1 . .
C C21 0.4918(4) 0.8679(3) 0.8387(2) 0.0483(8) Uani d 1 . .
H H21A 0.447629 0.919161 0.895310 0.072 Uiso calc 1 . .
H H21B 0.432569 0.784734 0.822421 0.072 Uiso calc 1 . .
H H21C 0.475998 0.884299 0.778858 0.072 Uiso calc 1 . .
C C22 0.6998(4) 0.8661(3) 0.96252(19) 0.0405(7) Uani d 1 . .
H H22A 0.657102 0.918716 1.019096 0.061 Uiso calc 1 . .
H H22B 0.818368 0.879441 0.981903 0.061 Uiso calc 1 . .
H H22C 0.637747 0.783454 0.946496 0.061 Uiso calc 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mo1 O2 . . 153.41(7) y
O1 Mo1 O3 . . 98.38(9) y
O1 Mo1 O4 . . 97.22(8) y
O2 Mo1 O3 . . 98.38(8) y
O2 Mo1 O4 . . 97.63(8) y
O3 Mo1 O4 . . 106.46(8) y
O1 Mo1 N1 . . 77.30(7) y
O2 Mo1 N1 . . 79.72(7) y
O3 Mo1 N1 . . 159.26(7) y
O4 Mo1 N1 . . 94.24(7) y
O1 Mo1 N2 . . 79.53(7) y
O2 Mo1 N2 . . 79.91(7) y
O3 Mo1 N2 . . 90.23(7) y
O4 Mo1 N2 . . 163.31(7) y
N1 Mo1 N2 . . 69.07(6) y
O1 Si1 C11 . . 108.92(14) ?
O1 Si1 C12 . . 109.23(15) ?
C11 Si1 C12 . . 109.27(19) ?
O1 Si1 C13 . . 107.15(11) ?
C11 Si1 C13 . . 111.06(15) ?
C12 Si1 C13 . . 111.14(16) ?
O2 Si2 C18 . . 110.49(11) ?
O2 Si2 C17 . . 107.57(11) ?
C18 Si2 C17 . . 110.27(12) ?
O2 Si2 C19 . . 109.25(11) ?
C18 Si2 C19 . . 109.30(12) ?
C17 Si2 C19 . . 109.94(13) ?
C1 N1 C5 . . 119.01(19) ?
C1 N1 Mo1 . . 121.42(15) ?
C5 N1 Mo1 . . 119.10(14) ?
C10 N2 C6 . . 118.84(19) ?
C10 N2 Mo1 . . 121.80(14) ?
C6 N2 Mo1 . . 119.28(14) ?
Si1 O1 Mo1 . . 169.53(12) ?
Si2 O2 Mo1 . . 163.13(11) ?
N1 C1 C2 . . 122.8(2) ?
N1 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
C3 C2 C1 . . 118.2(2) ?
C3 C2 H2 . . 120.9 ?
C1 C2 H2 . . 120.9 ?
C2 C3 C4 . . 119.8(2) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C3 C4 C5 . . 118.9(2) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
N1 C5 C4 . . 121.3(2) ?
N1 C5 C6 . . 116.11(19) ?
C4 C5 C6 . . 122.6(2) ?
N2 C6 C7 . . 121.4(2) ?
N2 C6 C5 . . 115.85(18) ?
C7 C6 C5 . . 122.7(2) ?
C8 C7 C6 . . 119.3(2) ?
C8 C7 H7 . . 120.4 ?
C6 C7 H7 . . 120.4 ?
C9 C8 C7 . . 119.0(2) ?
C9 C8 H8 . . 120.5 ?
C7 C8 H8 . . 120.5 ?
C10 C9 C8 . . 118.7(2) ?
C10 C9 H9 . . 120.6 ?
C8 C9 H9 . . 120.6 ?
N2 C10 C9 . . 122.7(2) ?
N2 C10 H10 . . 118.6 ?
C9 C10 H10 . . 118.6 ?
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 ?
C14 C13 C16 . . 108.3(3) ?
C14 C13 C15 . . 109.6(3) ?
C16 C13 C15 . . 109.2(3) ?
C14 C13 Si1 . . 109.7(2) ?
C16 C13 Si1 . . 109.4(2) ?
C15 C13 Si1 . . 110.6(2) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
Si2 C17 H17A . . 109.5 ?
Si2 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
Si2 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
Si2 C18 H18A . . 109.5 ?
Si2 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
Si2 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C21 C19 C22 . . 108.6(2) ?
C21 C19 C20 . . 109.5(2) ?
C22 C19 C20 . . 109.4(2) ?
C21 C19 Si2 . . 109.38(18) ?
C22 C19 Si2 . . 109.81(17) ?
C20 C19 Si2 . . 110.15(19) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C19 C22 H22A . . 109.5 ?
C19 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C19 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O1 . 1.9001(17) y
Mo1 O2 . 1.9149(17) y
Mo1 O3 . 1.7058(17) y
Mo1 O4 . 1.7073(16) y
Mo1 N1 . 2.3508(18) y
Mo1 N2 . 2.3523(18) y
Si1 O1 . 1.6152(18) ?
Si1 C11 . 1.860(3) ?
Si1 C12 . 1.867(3) ?
Si1 C13 . 1.876(3) ?
Si2 O2 . 1.6219(18) ?
Si2 C18 . 1.870(3) ?
Si2 C17 . 1.871(3) ?
Si2 C19 . 1.891(3) ?
N1 C1 . 1.332(3) ?
N1 C5 . 1.344(3) ?
N2 C10 . 1.335(3) ?
N2 C6 . 1.347(3) ?
C1 C2 . 1.381(3) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.372(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.380(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.387(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.482(3) ?
C6 C7 . 1.387(3) ?
C7 C8 . 1.382(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.380(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.379(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 . 1.521(5) ?
C13 C16 . 1.525(4) ?
C13 C15 . 1.540(4) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 C21 . 1.530(4) ?
C19 C22 . 1.531(4) ?
C19 C20 . 1.535(4) ?
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 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4 O4 1_655 0.95 2.38 3.260(3) 153.4 yes
C7 H7 O3 1_655 0.95 2.59 3.189(3) 121.5 yes
C7 H7 O4 1_655 0.95 2.55 3.494(3) 170.0 yes
C8 H8 O3 1_655 0.95 2.55 3.168(3) 123.2 yes
C10 H10 O3 . 0.95 2.61 3.118(3) 113.8 .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 Si1 O1 Mo1 . . . . -16.0(7) ?
C12 Si1 O1 Mo1 . . . . -135.2(6) ?
C13 Si1 O1 Mo1 . . . . 104.3(6) ?
C18 Si2 O2 Mo1 . . . . 68.6(4) ?
C17 Si2 O2 Mo1 . . . . -171.0(3) ?
C19 Si2 O2 Mo1 . . . . -51.7(4) ?
C5 N1 C1 C2 . . . . 1.7(4) ?
Mo1 N1 C1 C2 . . . . -170.4(2) ?
N1 C1 C2 C3 . . . . 0.1(4) ?
C1 C2 C3 C4 . . . . -1.4(5) ?
C2 C3 C4 C5 . . . . 0.9(5) ?
C1 N1 C5 C4 . . . . -2.2(4) ?
Mo1 N1 C5 C4 . . . . 170.10(19) ?
C1 N1 C5 C6 . . . . 178.9(2) ?
Mo1 N1 C5 C6 . . . . -8.9(3) ?
C3 C4 C5 N1 . . . . 0.9(4) ?
C3 C4 C5 C6 . . . . 179.8(3) ?
C10 N2 C6 C7 . . . . -1.6(4) ?
Mo1 N2 C6 C7 . . . . 175.28(19) ?
C10 N2 C6 C5 . . . . 179.9(2) ?
Mo1 N2 C6 C5 . . . . -3.2(3) ?
N1 C5 C6 N2 . . . . 7.9(3) ?
C4 C5 C6 N2 . . . . -171.0(2) ?
N1 C5 C6 C7 . . . . -170.6(2) ?
C4 C5 C6 C7 . . . . 10.4(4) ?
N2 C6 C7 C8 . . . . 0.5(4) ?
C5 C6 C7 C8 . . . . 178.9(2) ?
C6 C7 C8 C9 . . . . 0.5(4) ?
C7 C8 C9 C10 . . . . -0.4(4) ?
C6 N2 C10 C9 . . . . 1.7(4) ?
Mo1 N2 C10 C9 . . . . -175.1(2) ?
C8 C9 C10 N2 . . . . -0.7(4) ?
O1 Si1 C13 C14 . . . . -67.7(2) ?
C11 Si1 C13 C14 . . . . 51.2(3) ?
C12 Si1 C13 C14 . . . . 173.0(2) ?
O1 Si1 C13 C16 . . . . 51.0(3) ?
C11 Si1 C13 C16 . . . . 169.8(2) ?
C12 Si1 C13 C16 . . . . -68.3(3) ?
O1 Si1 C13 C15 . . . . 171.3(2) ?
C11 Si1 C13 C15 . . . . -69.9(3) ?
C12 Si1 C13 C15 . . . . 52.0(3) ?
O2 Si2 C19 C21 . . . . -53.3(2) ?
C18 Si2 C19 C21 . . . . -174.34(19) ?
C17 Si2 C19 C21 . . . . 64.5(2) ?
O2 Si2 C19 C22 . . . . 65.7(2) ?
C18 Si2 C19 C22 . . . . -55.3(2) ?
C17 Si2 C19 C22 . . . . -176.46(19) ?
O2 Si2 C19 C20 . . . . -173.69(18) ?
C18 Si2 C19 C20 . . . . 65.3(2) ?
C17 Si2 C19 C20 . . . . -55.9(2) ?

_cod_database_fobs_code 2312114
