#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:55:05 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717371.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_7717371
loop_
_publ_author_name
'Leitner, Daniel'
'Neururer, Florian R.'
'Hohloch, Stephan'
_publ_section_title
;
 Synthesis and electrochemical properties of molybdenum nitrido complexes
 supported by redox-active NHC and MIC ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              582
_journal_page_last               594
_journal_paper_doi               10.1039/d4dt02405b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C44 H55 Mo N3 O2 S, 1[C5H12]'
_chemical_formula_sum            'C49 H67 Mo N3 O2 S'
_chemical_formula_weight         858.05
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-04
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   37.041(2)
_cell_length_b                   37.041(2)
_cell_length_c                   21.5515(16)
_cell_measurement_reflns_used    6538
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      19.919
_cell_measurement_theta_min      2.200
_cell_volume                     25608(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1711
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            242159
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.165
_diffrn_reflns_theta_min         1.905
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9227.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_description       needle
_exptl_crystal_F_000             8208
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         12577
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0972P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8512
_reflns_number_total             12577
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02405b2.cif
_cod_data_source_block           sh_335n_0m
_cod_depositor_comments
'Adding full bibliography for 7717356--7717372.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7717371
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.905
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C29 \\sim C28-C29A
 with sigma of 0.02
 C28-C31 \\sim C28-C31A
 with sigma of 0.02
 C28-C30 \\sim C28-C30A
 with sigma of 0.02
3. Others
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C6(H6), C11(H11), C17(H17), C3(H3), C5(H5), C4(H4),
 C42(H42), C44(H44)
4.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C26(H26A,H26B,
 H26C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C47(H47A,H47B,H47C), C46(H46A,
 H46B,H46C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C33(H33A,H33B,H33C),
 C48(H48A,H48B,H48C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C), C29A(H29D,H29E,H29F), C31A(H31D,H31E,H31F), C30A(H30D,H30E,H30F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 712 electrons were 
found in a volume of 10542Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C5H12] per Asymmetric Unit 
which account for 756 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.77685(2) 0.75773(2) 0.34215(2) 0.03583(10) Uani 1 1 d . . . . .
S40 S 0.84136(3) 0.78069(3) 0.29270(4) 0.0463(2) Uani 1 1 d . . . . .
O1 O 0.77064(6) 0.70356(7) 0.36303(9) 0.0403(5) Uani 1 1 d . . . . .
O2 O 0.78670(6) 0.80919(7) 0.38135(9) 0.0407(5) Uani 1 1 d . . . . .
N1 N 0.70856(7) 0.69665(7) 0.44183(10) 0.0344(5) Uani 1 1 d . . . . .
N2 N 0.71551(8) 0.75868(8) 0.44563(10) 0.0362(5) Uani 1 1 d . . . . .
N10 N 0.74841(8) 0.75211(8) 0.28072(11) 0.0420(6) Uani 1 1 d . . . . .
C13 C 0.73909(9) 0.66541(9) 0.37569(12) 0.0340(6) Uani 1 1 d . . . . .
C8 C 0.70740(10) 0.66023(9) 0.41610(12) 0.0366(7) Uani 1 1 d . . . . .
C12 C 0.73767(10) 0.62954(10) 0.34913(13) 0.0386(7) Uani 1 1 d . . . . .
C14 C 0.72487(9) 0.79978(9) 0.42751(12) 0.0351(6) Uani 1 1 d . . . . .
C9 C 0.67402(9) 0.62081(10) 0.43042(13) 0.0385(7) Uani 1 1 d . . . . .
H9 H 0.651962 0.618302 0.455932 0.046 Uiso 1 1 calc R U . . .
C19 C 0.76187(10) 0.82474(9) 0.39490(13) 0.0379(7) Uani 1 1 d . . . . .
C7 C 0.68973(9) 0.69858(9) 0.49777(13) 0.0368(7) Uani 1 1 d . . . . .
C16 C 0.70696(10) 0.85385(10) 0.42619(13) 0.0403(7) Uani 1 1 d . . . . .
C15 C 0.69724(10) 0.81348(10) 0.44140(13) 0.0399(7) Uani 1 1 d . . . . .
H15 H 0.671577 0.795277 0.461359 0.048 Uiso 1 1 calc R U . . .
C2 C 0.69405(9) 0.73782(10) 0.49967(13) 0.0378(7) Uani 1 1 d . . . . .
C6 C 0.67353(10) 0.67137(10) 0.54773(13) 0.0439(7) Uani 1 1 d . . . . .
H6 H 0.671455 0.644750 0.546950 0.053 Uiso 1 1 calc R U . . .
C10 C 0.67298(10) 0.58580(10) 0.40780(13) 0.0413(7) Uani 1 1 d . . . . .
C11 C 0.70552(10) 0.59137(10) 0.36759(14) 0.0420(7) Uani 1 1 d . . . . .
H11 H 0.705160 0.567135 0.352293 0.050 Uiso 1 1 calc R U . . .
C1 C 0.72570(9) 0.73391(9) 0.41178(12) 0.0353(6) Uani 1 1 d . . . . .
C17 C 0.74505(10) 0.87904(10) 0.39608(14) 0.0440(7) Uani 1 1 d . . . . .
H17 H 0.752485 0.906976 0.386728 0.053 Uiso 1 1 calc R U . . .
C24 C 0.76982(11) 0.63316(11) 0.30209(14) 0.0489(8) Uani 1 1 d . . . . .
C20 C 0.63947(11) 0.54161(11) 0.42626(15) 0.0497(8) Uani 1 1 d . . . . .
C3 C 0.68180(11) 0.75204(11) 0.55167(14) 0.0468(8) Uani 1 1 d . . . . .
H3 H 0.684853 0.779058 0.553189 0.056 Uiso 1 1 calc R U . . .
C28 C 0.67669(11) 0.86913(11) 0.44128(15) 0.0477(8) Uani 1 1 d D . . . .
C18 C 0.77259(10) 0.86557(10) 0.37909(14) 0.0418(7) Uani 1 1 d . . . . .
C5 C 0.66057(11) 0.68462(11) 0.59855(14) 0.0496(8) Uani 1 1 d . . . . .
H5 H 0.648386 0.666319 0.632816 0.059 Uiso 1 1 calc R U . . .
C40 C 0.88058(9) 0.77954(11) 0.33778(14) 0.0450(8) Uani 1 1 d . . . . .
C43 C 0.94905(11) 0.78304(12) 0.39986(17) 0.0566(9) Uani 1 1 d . . . . .
C41 C 0.88531(10) 0.78637(12) 0.40231(15) 0.0495(8) Uani 1 1 d . . . . .
C32 C 0.81327(11) 0.89399(11) 0.34525(17) 0.0529(9) Uani 1 1 d . . . . .
C4 C 0.66496(12) 0.72407(12) 0.60071(15) 0.0535(9) Uani 1 1 d . . . . .
H4 H 0.656161 0.732227 0.636859 0.064 Uiso 1 1 calc R U . . .
C23 C 0.60445(12) 0.54141(11) 0.46220(18) 0.0618(10) Uani 1 1 d . . . . .
H23A H 0.614537 0.553593 0.503330 0.093 Uiso 1 1 calc R U . . .
H23B H 0.581514 0.512668 0.466761 0.093 Uiso 1 1 calc R U . . .
H23C H 0.594532 0.557837 0.439865 0.093 Uiso 1 1 calc R U . . .
C25 C 0.81398(12) 0.65552(13) 0.33058(19) 0.0672(11) Uani 1 1 d . . . . .
H25A H 0.820692 0.683300 0.344936 0.101 Uiso 1 1 calc R U . . .
H25B H 0.834292 0.658195 0.299141 0.101 Uiso 1 1 calc R U . . .
H25C H 0.814985 0.639266 0.365729 0.101 Uiso 1 1 calc R U . . .
C27 C 0.76902(14) 0.65750(13) 0.24522(15) 0.0648(11) Uani 1 1 d . . . . .
H27A H 0.741178 0.643088 0.226522 0.097 Uiso 1 1 calc R U . . .
H27B H 0.789593 0.659386 0.214859 0.097 Uiso 1 1 calc R U . . .
H27C H 0.775782 0.685613 0.257855 0.097 Uiso 1 1 calc R U . . .
C42 C 0.91900(11) 0.78753(12) 0.43200(16) 0.0554(9) Uani 1 1 d . . . . .
H42 H 0.921667 0.791512 0.475662 0.067 Uiso 1 1 calc R U . . .
C26 C 0.76111(12) 0.59037(11) 0.27948(16) 0.0579(10) Uani 1 1 d . . . . .
H26A H 0.763486 0.574723 0.314379 0.087 Uiso 1 1 calc R U . . .
H26B H 0.781377 0.593973 0.247363 0.087 Uiso 1 1 calc R U . . .
H26C H 0.732880 0.575009 0.262218 0.087 Uiso 1 1 calc R U . . .
C45 C 0.90857(12) 0.77169(14) 0.30556(17) 0.0643(11) Uani 1 1 d . . . . .
C44 C 0.94263(13) 0.77391(16) 0.33795(19) 0.0753(13) Uani 1 1 d . . . . .
H44 H 0.961903 0.768875 0.315946 0.090 Uiso 1 1 calc R U . . .
C22 C 0.66005(14) 0.52350(13) 0.46757(18) 0.0678(11) Uani 1 1 d . . . . .
H22A H 0.682378 0.522608 0.444460 0.102 Uiso 1 1 calc R U . . .
H22B H 0.639207 0.495211 0.480308 0.102 Uiso 1 1 calc R U . . .
H22C H 0.671768 0.541062 0.504434 0.102 Uiso 1 1 calc R U . . .
C21 C 0.62104(13) 0.51450(12) 0.36799(18) 0.0696(11) Uani 1 1 d . . . . .
H21A H 0.610449 0.527878 0.339903 0.104 Uiso 1 1 calc R U . . .
H21B H 0.598178 0.486982 0.380041 0.104 Uiso 1 1 calc R U . . .
H21C H 0.642758 0.511366 0.346904 0.104 Uiso 1 1 calc R U . . .
C47 C 0.98729(12) 0.78834(14) 0.43220(19) 0.0711(12) Uani 1 1 d . . . . .
H47A H 1.010871 0.816128 0.423276 0.107 Uiso 1 1 calc R U . . .
H47B H 0.993643 0.767113 0.417374 0.107 Uiso 1 1 calc R U . . .
H47C H 0.982327 0.785224 0.477051 0.107 Uiso 1 1 calc R U . . .
C46 C 0.85553(13) 0.79299(16) 0.44041(17) 0.0742(13) Uani 1 1 d . . . . .
H46A H 0.851267 0.814522 0.421080 0.111 Uiso 1 1 calc R U . . .
H46B H 0.866915 0.801927 0.482235 0.111 Uiso 1 1 calc R U . . .
H46C H 0.828823 0.766876 0.442959 0.111 Uiso 1 1 calc R U . . .
C34 C 0.85049(13) 0.90091(14) 0.3853(2) 0.0819(13) Uani 1 1 d . . . . .
H34A H 0.849263 0.912683 0.425460 0.123 Uiso 1 1 calc R U . . .
H34B H 0.876518 0.920249 0.364144 0.123 Uiso 1 1 calc R U . . .
H34C H 0.849425 0.874221 0.391912 0.123 Uiso 1 1 calc R U . . .
C35 C 0.81886(15) 0.93718(13) 0.3323(2) 0.0840(14) Uani 1 1 d . . . . .
H35A H 0.795250 0.934204 0.307808 0.126 Uiso 1 1 calc R U . . .
H35B H 0.844794 0.953982 0.309225 0.126 Uiso 1 1 calc R U . . .
H35C H 0.820123 0.950973 0.371744 0.126 Uiso 1 1 calc R U . . .
C33 C 0.81501(14) 0.87580(13) 0.28185(18) 0.0723(12) Uani 1 1 d . . . . .
H33A H 0.814465 0.849314 0.288029 0.108 Uiso 1 1 calc R U . . .
H33B H 0.840756 0.895449 0.260322 0.108 Uiso 1 1 calc R U . . .
H33C H 0.790927 0.871037 0.256838 0.108 Uiso 1 1 calc R U . . .
C48 C 0.90320(15) 0.76132(19) 0.23745(18) 0.0966(18) Uani 1 1 d . . . . .
H48A H 0.874242 0.739864 0.229300 0.145 Uiso 1 1 calc R U . . .
H48B H 0.921833 0.750919 0.225220 0.145 Uiso 1 1 calc R U . . .
H48C H 0.910014 0.786426 0.213492 0.145 Uiso 1 1 calc R U . . .
C29 C 0.6371(2) 0.8451(2) 0.4040(3) 0.055(2) Uani 0.521(6) 1 d D . P A 1
H29A H 0.643700 0.849642 0.359642 0.082 Uiso 0.521(6) 1 calc R U P A 1
H29B H 0.617684 0.854841 0.414733 0.082 Uiso 0.521(6) 1 calc R U P A 1
H29C H 0.624316 0.815343 0.413428 0.082 Uiso 0.521(6) 1 calc R U P A 1
C31 C 0.6927(3) 0.9140(2) 0.4335(4) 0.062(2) Uani 0.521(6) 1 d D . P A 1
H31A H 0.714503 0.929509 0.464280 0.093 Uiso 0.521(6) 1 calc R U P A 1
H31B H 0.669880 0.919901 0.439264 0.093 Uiso 0.521(6) 1 calc R U P A 1
H31C H 0.704274 0.922514 0.391674 0.093 Uiso 0.521(6) 1 calc R U P A 1
C30 C 0.6632(2) 0.8587(2) 0.5120(3) 0.054(2) Uani 0.521(6) 1 d D . P A 1
H30A H 0.649141 0.828506 0.518301 0.082 Uiso 0.521(6) 1 calc R U P A 1
H30B H 0.644206 0.868951 0.522781 0.082 Uiso 0.521(6) 1 calc R U P A 1
H30C H 0.688032 0.872342 0.538440 0.082 Uiso 0.521(6) 1 calc R U P A 1
C29A C 0.6698(4) 0.8887(4) 0.3797(4) 0.084(4) Uani 0.479(6) 1 d D . P A 2
H29D H 0.696828 0.910729 0.364280 0.126 Uiso 0.479(6) 1 calc R U P A 2
H29E H 0.651900 0.900469 0.388816 0.126 Uiso 0.479(6) 1 calc R U P A 2
H29F H 0.656557 0.866897 0.348086 0.126 Uiso 0.479(6) 1 calc R U P A 2
C31A C 0.6979(3) 0.9051(3) 0.4849(4) 0.067(3) Uani 0.479(6) 1 d D . P A 2
H31D H 0.706640 0.896366 0.522176 0.100 Uiso 0.479(6) 1 calc R U P A 2
H31E H 0.678646 0.914861 0.496505 0.100 Uiso 0.479(6) 1 calc R U P A 2
H31F H 0.722480 0.927833 0.464556 0.100 Uiso 0.479(6) 1 calc R U P A 2
C30A C 0.6357(3) 0.8365(3) 0.4640(5) 0.085(3) Uani 0.479(6) 1 d D . P A 2
H30D H 0.623195 0.813785 0.433684 0.127 Uiso 0.479(6) 1 calc R U P A 2
H30E H 0.617432 0.848404 0.469551 0.127 Uiso 0.479(6) 1 calc R U P A 2
H30F H 0.639086 0.825771 0.503729 0.127 Uiso 0.479(6) 1 calc R U P A 2
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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 S40 93.01(6) . . ?
O1 Mo1 C1 78.34(10) . . ?
O2 Mo1 S40 100.57(7) . . ?
O2 Mo1 O1 140.73(8) . . ?
O2 Mo1 C1 78.52(10) . . ?
N10 Mo1 S40 98.74(9) . . ?
N10 Mo1 O1 108.50(11) . . ?
N10 Mo1 O2 105.60(11) . . ?
N10 Mo1 C1 97.39(12) . . ?
C1 Mo1 S40 163.45(8) . . ?
C40 S40 Mo1 116.17(10) . . ?
C13 O1 Mo1 136.43(18) . . ?
C19 O2 Mo1 133.12(19) . . ?
C7 N1 C8 126.3(2) . . ?
C1 N1 C8 123.2(2) . . ?
C1 N1 C7 110.3(2) . . ?
C2 N2 C14 125.4(2) . . ?
C1 N2 C14 124.5(2) . . ?
C1 N2 C2 110.1(2) . . ?
O1 C13 C8 120.2(3) . . ?
O1 C13 C12 120.6(3) . . ?
C8 C13 C12 119.1(3) . . ?
C13 C8 N1 118.9(3) . . ?
C13 C8 C9 121.7(3) . . ?
C9 C8 N1 119.4(3) . . ?
C13 C12 C24 121.7(3) . . ?
C11 C12 C13 116.9(3) . . ?
C11 C12 C24 121.5(3) . . ?
C19 C14 N2 118.3(3) . . ?
C15 C14 N2 119.9(3) . . ?
C15 C14 C19 121.7(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
O2 C19 C14 118.8(3) . . ?
O2 C19 C18 121.8(3) . . ?
C14 C19 C18 119.4(3) . . ?
C2 C7 N1 106.2(2) . . ?
C2 C7 C6 121.4(3) . . ?
C6 C7 N1 132.1(3) . . ?
C15 C16 C17 117.2(3) . . ?
C15 C16 C28 120.4(3) . . ?
C17 C16 C28 122.3(3) . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N2 C2 C3 130.9(3) . . ?
C7 C2 N2 106.9(2) . . ?
C7 C2 C3 121.9(3) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 C7 117.2(3) . . ?
C5 C6 H6 121.4 . . ?
C9 C10 C11 117.6(3) . . ?
C9 C10 C20 123.0(3) . . ?
C11 C10 C20 119.4(3) . . ?
C12 C11 C10 124.3(3) . . ?
C12 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
N1 C1 Mo1 126.6(2) . . ?
N1 C1 N2 106.4(2) . . ?
N2 C1 Mo1 124.1(2) . . ?
C16 C17 H17 118.0 . . ?
C18 C17 C16 123.9(3) . . ?
C18 C17 H17 118.0 . . ?
C12 C24 C25 110.8(3) . . ?
C12 C24 C27 110.0(3) . . ?
C12 C24 C26 111.8(3) . . ?
C27 C24 C25 109.3(3) . . ?
C26 C24 C25 107.5(3) . . ?
C26 C24 C27 107.4(3) . . ?
C10 C20 C21 110.1(3) . . ?
C23 C20 C10 112.0(3) . . ?
C23 C20 C22 108.4(3) . . ?
C23 C20 C21 108.4(3) . . ?
C22 C20 C10 107.7(3) . . ?
C22 C20 C21 110.2(3) . . ?
C2 C3 H3 122.1 . . ?
C4 C3 C2 115.8(3) . . ?
C4 C3 H3 122.1 . . ?
C16 C28 C30 108.4(3) . . ?
C16 C28 C29A 107.8(4) . . ?
C29 C28 C16 110.2(3) . . ?
C29 C28 C30 105.8(5) . . ?
C31 C28 C16 116.2(4) . . ?
C31 C28 C29 109.2(5) . . ?
C31 C28 C30 106.5(5) . . ?
C31A C28 C16 108.0(4) . . ?
C31A C28 C29A 104.5(6) . . ?
C30A C28 C16 114.6(4) . . ?
C30A C28 C29A 108.4(7) . . ?
C30A C28 C31A 113.0(6) . . ?
C19 C18 C32 120.7(3) . . ?
C17 C18 C19 117.4(3) . . ?
C17 C18 C32 121.8(3) . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
C41 C40 S40 124.6(3) . . ?
C45 C40 S40 116.0(2) . . ?
C45 C40 C41 119.4(3) . . ?
C42 C43 C47 120.9(3) . . ?
C44 C43 C42 117.7(3) . . ?
C44 C43 C47 121.4(4) . . ?
C40 C41 C46 122.5(3) . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 C46 118.1(3) . . ?
C18 C32 C34 109.9(3) . . ?
C18 C32 C35 112.3(3) . . ?
C18 C32 C33 111.4(3) . . ?
C34 C32 C33 110.0(3) . . ?
C35 C32 C34 106.6(3) . . ?
C35 C32 C33 106.4(3) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 118.9 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C43 C42 H42 119.0 . . ?
C41 C42 C43 122.0(3) . . ?
C41 C42 H42 119.0 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C40 C45 C44 118.6(3) . . ?
C40 C45 C48 121.4(3) . . ?
C44 C45 C48 119.9(4) . . ?
C43 C44 C45 122.6(4) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29A H29D 109.5 . . ?
C28 C29A H29E 109.5 . . ?
C28 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28 C31A H31D 109.5 . . ?
C28 C31A H31E 109.5 . . ?
C28 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C28 C30A H30D 109.5 . . ?
C28 C30A H30E 109.5 . . ?
C28 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
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 S40 2.3529(8) . ?
Mo1 O1 1.954(2) . ?
Mo1 O2 1.946(2) . ?
Mo1 N10 1.639(2) . ?
Mo1 C1 2.225(3) . ?
S40 C40 1.766(3) . ?
O1 C13 1.336(4) . ?
O2 C19 1.339(4) . ?
N1 C8 1.439(4) . ?
N1 C7 1.412(3) . ?
N1 C1 1.361(4) . ?
N2 C14 1.436(4) . ?
N2 C2 1.404(4) . ?
N2 C1 1.365(4) . ?
C13 C8 1.396(4) . ?
C13 C12 1.424(4) . ?
C8 C9 1.397(4) . ?
C12 C11 1.375(4) . ?
C12 C24 1.518(4) . ?
C14 C19 1.400(4) . ?
C14 C15 1.383(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(4) . ?
C19 C18 1.400(4) . ?
C7 C2 1.381(4) . ?
C7 C6 1.389(4) . ?
C16 C15 1.391(4) . ?
C16 C17 1.402(4) . ?
C16 C28 1.522(4) . ?
C15 H15 0.9500 . ?
C2 C3 1.406(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.381(4) . ?
C10 C11 1.413(4) . ?
C10 C20 1.532(5) . ?
C11 H11 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.390(4) . ?
C24 C25 1.544(5) . ?
C24 C27 1.531(5) . ?
C24 C26 1.531(5) . ?
C20 C23 1.508(5) . ?
C20 C22 1.528(5) . ?
C20 C21 1.538(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C28 C29 1.510(7) . ?
C28 C31 1.469(7) . ?
C28 C30 1.589(7) . ?
C28 C29A 1.592(8) . ?
C28 C31A 1.494(8) . ?
C28 C30A 1.473(9) . ?
C18 C32 1.525(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(5) . ?
C40 C41 1.409(4) . ?
C40 C45 1.394(5) . ?
C43 C42 1.390(5) . ?
C43 C44 1.368(5) . ?
C43 C47 1.501(5) . ?
C41 C42 1.384(5) . ?
C41 C46 1.490(5) . ?
C32 C34 1.536(6) . ?
C32 C35 1.532(5) . ?
C32 C33 1.539(5) . ?
C4 H4 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C42 H42 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C45 C44 1.408(5) . ?
C45 C48 1.505(5) . ?
C44 H44 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 S40 C40 C41 -32.8(4) . . . . ?
Mo1 S40 C40 C45 148.0(3) . . . . ?
Mo1 O1 C13 C8 -45.1(4) . . . . ?
Mo1 O1 C13 C12 136.0(2) . . . . ?
Mo1 O2 C19 C14 51.2(4) . . . . ?
Mo1 O2 C19 C18 -130.8(3) . . . . ?
S40 C40 C41 C42 -175.6(3) . . . . ?
S40 C40 C41 C46 3.7(5) . . . . ?
S40 C40 C45 C44 174.6(3) . . . . ?
S40 C40 C45 C48 -4.9(6) . . . . ?
O1 C13 C8 N1 2.3(4) . . . . ?
O1 C13 C8 C9 -179.9(3) . . . . ?
O1 C13 C12 C11 176.1(3) . . . . ?
O1 C13 C12 C24 -4.6(4) . . . . ?
O2 C19 C18 C17 -179.0(3) . . . . ?
O2 C19 C18 C32 0.3(4) . . . . ?
N1 C8 C9 C10 -178.2(3) . . . . ?
N1 C7 C2 N2 -0.5(3) . . . . ?
N1 C7 C2 C3 -174.7(3) . . . . ?
N1 C7 C6 C5 174.1(3) . . . . ?
N2 C14 C19 O2 0.8(4) . . . . ?
N2 C14 C19 C18 -177.2(3) . . . . ?
N2 C14 C15 C16 177.4(3) . . . . ?
N2 C2 C3 C4 -172.9(3) . . . . ?
C13 C8 C9 C10 4.1(4) . . . . ?
C13 C12 C11 C10 3.9(5) . . . . ?
C13 C12 C24 C25 61.3(4) . . . . ?
C13 C12 C24 C27 -59.6(4) . . . . ?
C13 C12 C24 C26 -178.8(3) . . . . ?
C8 N1 C7 C2 -172.1(3) . . . . ?
C8 N1 C7 C6 15.0(5) . . . . ?
C8 N1 C1 Mo1 -27.8(4) . . . . ?
C8 N1 C1 N2 171.0(2) . . . . ?
C8 C13 C12 C11 -2.8(4) . . . . ?
C8 C13 C12 C24 176.5(3) . . . . ?
C8 C9 C10 C11 -3.1(4) . . . . ?
C8 C9 C10 C20 174.3(3) . . . . ?
C12 C13 C8 N1 -178.8(2) . . . . ?
C12 C13 C8 C9 -1.0(4) . . . . ?
C14 N2 C2 C7 176.8(3) . . . . ?
C14 N2 C2 C3 -9.7(5) . . . . ?
C14 N2 C1 Mo1 23.1(4) . . . . ?
C14 N2 C1 N1 -175.1(2) . . . . ?
C14 C19 C18 C17 -1.0(4) . . . . ?
C14 C19 C18 C32 178.2(3) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C9 C10 C20 C23 10.2(5) . . . . ?
C9 C10 C20 C22 -108.9(3) . . . . ?
C9 C10 C20 C21 130.9(3) . . . . ?
C19 C14 C15 C16 -3.8(4) . . . . ?
C19 C18 C32 C34 -61.6(4) . . . . ?
C19 C18 C32 C35 179.9(3) . . . . ?
C19 C18 C32 C33 60.6(4) . . . . ?
C7 N1 C8 C13 -155.6(3) . . . . ?
C7 N1 C8 C9 26.6(4) . . . . ?
C7 N1 C1 Mo1 157.0(2) . . . . ?
C7 N1 C1 N2 -4.2(3) . . . . ?
C7 C2 C3 C4 -0.3(5) . . . . ?
C7 C6 C5 C4 -2.4(5) . . . . ?
C16 C17 C18 C19 -2.0(5) . . . . ?
C16 C17 C18 C32 178.8(3) . . . . ?
C15 C14 C19 O2 -178.1(3) . . . . ?
C15 C14 C19 C18 3.9(4) . . . . ?
C15 C16 C17 C18 2.1(5) . . . . ?
C15 C16 C28 C29 -65.5(5) . . . . ?
C15 C16 C28 C31 169.7(5) . . . . ?
C15 C16 C28 C30 49.9(5) . . . . ?
C15 C16 C28 C29A -129.0(5) . . . . ?
C15 C16 C28 C31A 118.6(5) . . . . ?
C15 C16 C28 C30A -8.2(7) . . . . ?
C2 N2 C14 C19 147.2(3) . . . . ?
C2 N2 C14 C15 -34.0(4) . . . . ?
C2 N2 C1 Mo1 -157.9(2) . . . . ?
C2 N2 C1 N1 3.8(3) . . . . ?
C2 C7 C6 C5 2.2(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C6 C7 C2 N2 173.3(3) . . . . ?
C6 C7 C2 C3 -0.9(5) . . . . ?
C6 C5 C4 C3 1.2(6) . . . . ?
C11 C12 C24 C25 -119.4(3) . . . . ?
C11 C12 C24 C27 119.7(3) . . . . ?
C11 C12 C24 C26 0.5(4) . . . . ?
C11 C10 C20 C23 -172.5(3) . . . . ?
C11 C10 C20 C22 68.4(4) . . . . ?
C11 C10 C20 C21 -51.7(4) . . . . ?
C1 N1 C8 C13 30.0(4) . . . . ?
C1 N1 C8 C9 -147.8(3) . . . . ?
C1 N1 C7 C2 2.9(3) . . . . ?
C1 N1 C7 C6 -169.9(3) . . . . ?
C1 N2 C14 C19 -34.1(4) . . . . ?
C1 N2 C14 C15 144.8(3) . . . . ?
C1 N2 C2 C7 -2.1(3) . . . . ?
C1 N2 C2 C3 171.4(3) . . . . ?
C17 C16 C15 C14 0.8(4) . . . . ?
C17 C16 C28 C29 113.6(5) . . . . ?
C17 C16 C28 C31 -11.2(6) . . . . ?
C17 C16 C28 C30 -131.0(4) . . . . ?
C17 C16 C28 C29A 50.1(6) . . . . ?
C17 C16 C28 C31A -62.3(5) . . . . ?
C17 C16 C28 C30A 170.9(6) . . . . ?
C17 C18 C32 C34 117.7(4) . . . . ?
C17 C18 C32 C35 -0.9(5) . . . . ?
C17 C18 C32 C33 -120.1(4) . . . . ?
C24 C12 C11 C10 -175.4(3) . . . . ?
C20 C10 C11 C12 -178.5(3) . . . . ?
C28 C16 C15 C14 180.0(3) . . . . ?
C28 C16 C17 C18 -177.0(3) . . . . ?
C40 C41 C42 C43 1.4(6) . . . . ?
C40 C45 C44 C43 0.7(7) . . . . ?
C41 C40 C45 C44 -4.7(6) . . . . ?
C41 C40 C45 C48 175.8(4) . . . . ?
C42 C43 C44 C45 4.2(7) . . . . ?
C45 C40 C41 C42 3.6(5) . . . . ?
C45 C40 C41 C46 -177.1(4) . . . . ?
C44 C43 C42 C41 -5.3(6) . . . . ?
C47 C43 C42 C41 174.3(4) . . . . ?
C47 C43 C44 C45 -175.4(4) . . . . ?
C46 C41 C42 C43 -177.9(4) . . . . ?
C48 C45 C44 C43 -179.8(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.294 -0.426 -0.174 10541.5 712.3 '18 C5H12'
