#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:55:05 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717358.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_7717358
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 O3'
_chemical_formula_sum            'C44 H55 Mo N3 O3'
_chemical_formula_weight         769.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-03
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6804)
;
_audit_update_record
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.051(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.202(4)
_cell_length_b                   13.0643(10)
_cell_length_c                   18.5211(17)
_cell_measurement_reflns_used    2631
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      21.72
_cell_measurement_theta_min      2.20
_cell_volume                     8022.3(14)
_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      153.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.1445
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44014
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         2.202
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0864 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8742.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       plate
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8212
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0206P)²+26.0118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5487
_reflns_number_total             8212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02405b2.cif
_cod_data_source_block           sh_289n_0m
_cod_depositor_comments
'Adding full bibliography for 7717356--7717372.cif.'
_cod_original_cell_volume        8022.4(13)
_cod_database_code               7717358
_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   0.985
_shelx_estimated_absorpt_t_min   0.913
_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
 C32-C35 \\sim C32-C35A
 with sigma of 0.02
 C32-C33 \\sim C32-C33A
 with sigma of 0.02
 C32-C34 \\sim C32-C34A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C33A) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C17(H17), C11(H11), C4(H4), C44(H44), C9(H9), C6(H6),
 C5(H5), C42(H42)
5.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C46(H46A,H46B,H46C), C29(H29A,H29B,H29C), C26(H26A,H26B,H26C), C23(H23A,
 H23B,H23C), C30(H30A,H30B,H30C), C35(H35A,H35B,H35C), C21(H21A,H21B,H21C),
 C31(H31A,H31B,H31C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35A(H35D,H35E,H35F), C34A(H34D,H34E,H34F), C33A(H33D,H33E,H33F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.36042(2) 0.86025(3) 0.69398(2) 0.02246(11) Uani 1 1 d . . . . .
O40 O 0.38181(9) 0.9348(2) 0.61515(15) 0.0269(7) Uani 1 1 d . . . . .
O2 O 0.33649(9) 0.9749(2) 0.74274(15) 0.0249(7) Uani 1 1 d . . . . .
O1 O 0.40968(9) 0.7762(2) 0.70335(15) 0.0256(7) Uani 1 1 d . . . . .
N1 N 0.38040(11) 0.7257(3) 0.83402(17) 0.0225(8) Uani 1 1 d . . . . .
N2 N 0.33944(10) 0.8478(2) 0.86044(16) 0.0198(7) Uani 1 1 d . . . . .
N10 N 0.32390(12) 0.7843(3) 0.66242(19) 0.0321(9) Uani 1 1 d . . . . .
C1 C 0.35685(13) 0.8010(3) 0.8047(2) 0.0214(9) Uani 1 1 d . . . . .
C19 C 0.30597(13) 0.9833(3) 0.7892(2) 0.0235(9) Uani 1 1 d . . . . .
C14 C 0.30718(12) 0.9193(3) 0.8500(2) 0.0204(8) Uani 1 1 d . . . . .
C3 C 0.34946(13) 0.8344(3) 0.9984(2) 0.0228(9) Uani 1 1 d . . . . .
H3 H 0.331596 0.887671 1.010605 0.027 Uiso 1 1 calc R U . . .
C7 C 0.38037(13) 0.7275(3) 0.9097(2) 0.0235(9) Uani 1 1 d . . . . .
C13 C 0.41530(13) 0.6792(3) 0.7270(2) 0.0232(9) Uani 1 1 d . . . . .
C15 C 0.27592(13) 0.9204(3) 0.8972(2) 0.0238(9) Uani 1 1 d . . . . .
H15 H 0.276089 0.873106 0.936163 0.029 Uiso 1 1 calc R U . . .
C40 C 0.39506(13) 0.9519(3) 0.5484(2) 0.0234(9) Uani 1 1 d . . . . .
C17 C 0.24561(13) 1.0563(3) 0.8298(2) 0.0290(10) Uani 1 1 d . . . . .
H17 H 0.224885 1.106286 0.824638 0.035 Uiso 1 1 calc R U . . .
C10 C 0.42005(13) 0.4748(3) 0.7762(2) 0.0258(9) Uani 1 1 d . . . . .
C8 C 0.39993(12) 0.6497(3) 0.7923(2) 0.0233(9) Uani 1 1 d . . . . .
C2 C 0.35399(13) 0.8056(3) 0.9266(2) 0.0228(9) Uani 1 1 d . . . . .
C16 C 0.24459(13) 0.9899(3) 0.8878(2) 0.0261(10) Uani 1 1 d . . . . .
C18 C 0.27483(14) 1.0553(3) 0.7783(2) 0.0282(10) Uani 1 1 d . . . . .
C11 C 0.43915(14) 0.5073(3) 0.7149(2) 0.0283(10) Uani 1 1 d . . . . .
H11 H 0.454268 0.458307 0.689776 0.034 Uiso 1 1 calc R U . . .
C45 C 0.37313(13) 0.9171(3) 0.4863(2) 0.0245(9) Uani 1 1 d . . . . .
C4 C 0.37218(14) 0.7815(3) 1.0506(2) 0.0292(10) Uani 1 1 d . . . . .
H4 H 0.369553 0.798852 1.099919 0.035 Uiso 1 1 calc R U . . .
C12 C 0.43741(13) 0.6075(3) 0.6881(2) 0.0253(9) Uani 1 1 d . . . . .
C44 C 0.38824(14) 0.9391(3) 0.4194(2) 0.0274(10) Uani 1 1 d . . . . .
H44 H 0.373868 0.915338 0.376896 0.033 Uiso 1 1 calc R U . . .
C9 C 0.40083(14) 0.5487(3) 0.8154(2) 0.0253(9) Uani 1 1 d . . . . .
H9 H 0.388201 0.530144 0.858376 0.030 Uiso 1 1 calc R U . . .
C6 C 0.40343(14) 0.6759(3) 0.9623(2) 0.0272(10) Uani 1 1 d . . . . .
H6 H 0.421703 0.623495 0.950101 0.033 Uiso 1 1 calc R U . . .
C5 C 0.39877(13) 0.7040(3) 1.0338(2) 0.0291(10) Uani 1 1 d . . . . .
H5 H 0.413906 0.669873 1.071565 0.035 Uiso 1 1 calc R U . . .
C41 C 0.43101(13) 1.0081(3) 0.5432(2) 0.0280(10) Uani 1 1 d . . . . .
C42 C 0.44433(14) 1.0278(3) 0.4745(2) 0.0316(11) Uani 1 1 d . . . . .
H42 H 0.468563 1.065454 0.470330 0.038 Uiso 1 1 calc R U . . .
C48 C 0.33435(14) 0.8601(4) 0.4921(2) 0.0318(10) Uani 1 1 d . . . . .
H48A H 0.322003 0.848110 0.443642 0.048 Uiso 1 1 calc R U . . .
H48B H 0.315946 0.900560 0.520392 0.048 Uiso 1 1 calc R U . . .
H48C H 0.339698 0.794315 0.516202 0.048 Uiso 1 1 calc R U . . .
C43 C 0.42358(14) 0.9945(3) 0.4122(2) 0.0288(10) Uani 1 1 d . . . . .
C47 C 0.43818(16) 1.0178(4) 0.3378(3) 0.0413(13) Uani 1 1 d . . . . .
H47A H 0.462028 0.976184 0.329368 0.062 Uiso 1 1 calc R U . . .
H47B H 0.445174 1.090530 0.334839 0.062 Uiso 1 1 calc R U . . .
H47C H 0.416774 1.001822 0.301048 0.062 Uiso 1 1 calc R U . . .
C25 C 0.48732(15) 0.7294(4) 0.6373(3) 0.0381(12) Uani 1 1 d . . . . .
H25A H 0.472571 0.787376 0.656561 0.057 Uiso 1 1 calc R U . . .
H25B H 0.500202 0.750573 0.593277 0.057 Uiso 1 1 calc R U . . .
H25C H 0.507989 0.706367 0.673389 0.057 Uiso 1 1 calc R U . . .
C24 C 0.45781(14) 0.6412(3) 0.6193(2) 0.0292(10) Uani 1 1 d . . . . .
C20 C 0.41958(14) 0.3613(3) 0.7997(2) 0.0285(10) Uani 1 1 d . . . . .
C27 C 0.48269(17) 0.5536(4) 0.5889(3) 0.0424(13) Uani 1 1 d . . . . .
H27A H 0.503636 0.532597 0.625215 0.064 Uiso 1 1 calc R U . . .
H27B H 0.495352 0.576884 0.545240 0.064 Uiso 1 1 calc R U . . .
H27C H 0.464974 0.495329 0.576975 0.064 Uiso 1 1 calc R U . . .
C28 C 0.20868(14) 0.9933(3) 0.9370(2) 0.0310(11) Uani 1 1 d . . . . .
C46 C 0.45314(15) 1.0465(4) 0.6106(2) 0.0362(11) Uani 1 1 d . . . . .
H46A H 0.463066 0.988194 0.639715 0.054 Uiso 1 1 calc R U . . .
H46B H 0.434822 1.087505 0.638623 0.054 Uiso 1 1 calc R U . . .
H46C H 0.475992 1.088830 0.597457 0.054 Uiso 1 1 calc R U . . .
C29 C 0.20883(16) 0.9009(4) 0.9879(3) 0.0405(13) Uani 1 1 d . . . . .
H29A H 0.232800 0.903645 1.021045 0.061 Uiso 1 1 calc R U . . .
H29B H 0.209252 0.837716 0.959415 0.061 Uiso 1 1 calc R U . . .
H29C H 0.184537 0.902277 1.015663 0.061 Uiso 1 1 calc R U . . .
C26 C 0.42600(16) 0.6734(4) 0.5604(2) 0.0398(12) Uani 1 1 d . . . . .
H26A H 0.409199 0.614252 0.546323 0.060 Uiso 1 1 calc R U . . .
H26B H 0.439500 0.698836 0.518164 0.060 Uiso 1 1 calc R U . . .
H26C H 0.409014 0.727580 0.579104 0.060 Uiso 1 1 calc R U . . .
C32 C 0.27172(15) 1.1323(4) 0.7160(3) 0.0414(12) Uani 1 1 d D . . . .
C23 C 0.4125(2) 0.2924(4) 0.7348(3) 0.0507(16) Uani 1 1 d . . . . .
H23A H 0.409959 0.221359 0.750919 0.076 Uiso 1 1 calc R U . . .
H23B H 0.435343 0.297988 0.703547 0.076 Uiso 1 1 calc R U . . .
H23C H 0.387691 0.313107 0.707701 0.076 Uiso 1 1 calc R U . . .
C30 C 0.21193(18) 1.0918(4) 0.9820(3) 0.0505(15) Uani 1 1 d . . . . .
H30A H 0.188962 1.096247 1.012992 0.076 Uiso 1 1 calc R U . . .
H30B H 0.211820 1.151168 0.949668 0.076 Uiso 1 1 calc R U . . .
H30C H 0.237090 1.090929 1.012197 0.076 Uiso 1 1 calc R U . . .
C35 C 0.2269(3) 1.1355(9) 0.6877(5) 0.026(2) Uani 0.490(10) 1 d D U P A 1
H35A H 0.210133 1.158654 0.726461 0.039 Uiso 0.490(10) 1 calc R U P A 1
H35B H 0.218393 1.066863 0.671975 0.039 Uiso 0.490(10) 1 calc R U P A 1
H35C H 0.223978 1.182951 0.646800 0.039 Uiso 0.490(10) 1 calc R U P A 1
C21 C 0.3866(2) 0.3416(4) 0.8525(3) 0.0570(17) Uani 1 1 d . . . . .
H21A H 0.360162 0.356087 0.828569 0.085 Uiso 1 1 calc R U . . .
H21B H 0.390830 0.386287 0.894727 0.085 Uiso 1 1 calc R U . . .
H21C H 0.387615 0.269929 0.868031 0.085 Uiso 1 1 calc R U . . .
C31 C 0.16892(15) 0.9926(5) 0.8903(3) 0.0541(16) Uani 1 1 d . . . . .
H31A H 0.167518 0.930462 0.860654 0.081 Uiso 1 1 calc R U . . .
H31B H 0.167829 1.052926 0.858779 0.081 Uiso 1 1 calc R U . . .
H31C H 0.146094 0.994049 0.921723 0.081 Uiso 1 1 calc R U . . .
C22 C 0.45935(19) 0.3329(4) 0.8395(3) 0.0587(17) Uani 1 1 d . . . . .
H22A H 0.459189 0.259888 0.851741 0.088 Uiso 1 1 calc R U . . .
H22B H 0.462738 0.373369 0.883990 0.088 Uiso 1 1 calc R U . . .
H22C H 0.481687 0.347111 0.808517 0.088 Uiso 1 1 calc R U . . .
C33 C 0.2985(4) 1.1276(10) 0.6580(6) 0.053(3) Uani 0.490(10) 1 d D U P A 1
H33A H 0.293597 1.064264 0.630491 0.079 Uiso 0.490(10) 1 calc R U P A 1
H33B H 0.326488 1.128589 0.677681 0.079 Uiso 0.490(10) 1 calc R U P A 1
H33C H 0.293766 1.186591 0.625971 0.079 Uiso 0.490(10) 1 calc R U P A 1
C34 C 0.2774(4) 1.2436(8) 0.7552(6) 0.049(3) Uani 0.490(10) 1 d D U P A 1
H34A H 0.276112 1.297660 0.718475 0.074 Uiso 0.490(10) 1 calc R U P A 1
H34B H 0.303678 1.246077 0.781990 0.074 Uiso 0.490(10) 1 calc R U P A 1
H34C H 0.255927 1.253976 0.788735 0.074 Uiso 0.490(10) 1 calc R U P A 1
C35A C 0.2323(3) 1.1764(10) 0.6984(6) 0.043(3) Uani 0.510(10) 1 d D U P A 2
H35D H 0.233415 1.217911 0.654510 0.064 Uiso 0.510(10) 1 calc R U P A 2
H35E H 0.224411 1.219673 0.738531 0.064 Uiso 0.510(10) 1 calc R U P A 2
H35F H 0.212502 1.121440 0.690381 0.064 Uiso 0.510(10) 1 calc R U P A 2
C34A C 0.3067(4) 1.2097(9) 0.7274(7) 0.062(4) Uani 0.510(10) 1 d D U P A 2
H34D H 0.307801 1.253533 0.684638 0.092 Uiso 0.510(10) 1 calc R U P A 2
H34E H 0.332183 1.172622 0.734961 0.092 Uiso 0.510(10) 1 calc R U P A 2
H34F H 0.302130 1.252093 0.769898 0.092 Uiso 0.510(10) 1 calc R U P A 2
C33A C 0.2839(3) 1.0752(8) 0.6423(5) 0.038(3) Uani 0.510(10) 1 d D U P A 2
H33D H 0.268694 1.011120 0.636658 0.057 Uiso 0.510(10) 1 calc R U P A 2
H33E H 0.312835 1.060308 0.645155 0.057 Uiso 0.510(10) 1 calc R U P A 2
H33F H 0.277396 1.119785 0.600771 0.057 Uiso 0.510(10) 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'
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
O40 Mo1 O2 98.02(12) . . ?
O40 Mo1 O1 90.60(12) . . ?
O40 Mo1 C1 157.85(15) . . ?
O2 Mo1 O1 138.39(13) . . ?
O2 Mo1 C1 78.11(13) . . ?
O1 Mo1 C1 78.91(13) . . ?
N10 Mo1 O40 109.27(15) . . ?
N10 Mo1 O2 108.53(16) . . ?
N10 Mo1 O1 106.69(16) . . ?
N10 Mo1 C1 92.50(16) . . ?
C40 O40 Mo1 158.3(3) . . ?
C19 O2 Mo1 133.6(2) . . ?
C13 O1 Mo1 130.6(3) . . ?
C1 N1 C7 111.0(3) . . ?
C1 N1 C8 123.8(3) . . ?
C7 N1 C8 125.1(3) . . ?
C1 N2 C14 122.6(3) . . ?
C1 N2 C2 110.2(3) . . ?
C2 N2 C14 126.6(3) . . ?
N1 C1 Mo1 124.8(3) . . ?
N1 C1 N2 106.5(3) . . ?
N2 C1 Mo1 126.7(3) . . ?
O2 C19 C14 117.9(4) . . ?
O2 C19 C18 121.8(4) . . ?
C14 C19 C18 120.3(4) . . ?
C19 C14 N2 119.3(3) . . ?
C15 C14 N2 120.1(3) . . ?
C15 C14 C19 120.5(4) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C4 C3 C2 116.7(4) . . ?
C2 C7 N1 105.7(4) . . ?
C6 C7 N1 131.8(4) . . ?
C6 C7 C2 122.0(4) . . ?
O1 C13 C8 119.4(4) . . ?
O1 C13 C12 121.6(3) . . ?
C8 C13 C12 118.9(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
O40 C40 C45 121.0(4) . . ?
O40 C40 C41 117.8(4) . . ?
C45 C40 C41 121.1(4) . . ?
C16 C17 H17 117.6 . . ?
C16 C17 C18 124.9(4) . . ?
C18 C17 H17 117.6 . . ?
C11 C10 C20 122.2(4) . . ?
C9 C10 C11 117.2(4) . . ?
C9 C10 C20 120.6(4) . . ?
C13 C8 N1 118.2(4) . . ?
C9 C8 N1 119.7(3) . . ?
C9 C8 C13 122.0(4) . . ?
C3 C2 N2 132.4(4) . . ?
C7 C2 N2 106.4(3) . . ?
C7 C2 C3 120.8(4) . . ?
C15 C16 C28 123.0(4) . . ?
C17 C16 C15 117.4(4) . . ?
C17 C16 C28 119.6(4) . . ?
C19 C18 C32 124.7(4) . . ?
C17 C18 C19 116.1(4) . . ?
C17 C18 C32 119.2(4) . . ?
C10 C11 H11 117.9 . . ?
C10 C11 C12 124.1(4) . . ?
C12 C11 H11 117.9 . . ?
C40 C45 C48 120.9(4) . . ?
C44 C45 C40 117.8(4) . . ?
C44 C45 C48 121.3(4) . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.6(4) . . ?
C5 C4 H4 118.7 . . ?
C13 C12 C24 119.8(4) . . ?
C11 C12 C13 116.9(4) . . ?
C11 C12 C24 123.3(4) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 C45 122.5(4) . . ?
C43 C44 H44 118.7 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C7 C6 H6 121.4 . . ?
C7 C6 C5 117.2(4) . . ?
C5 C6 H6 121.4 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C40 C41 C46 119.7(4) . . ?
C42 C41 C40 118.1(4) . . ?
C42 C41 C46 122.2(4) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.4(4) . . ?
C43 C42 H42 118.8 . . ?
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 . . ?
C44 C43 C47 120.2(4) . . ?
C42 C43 C44 118.1(4) . . ?
C42 C43 C47 121.8(4) . . ?
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 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C25 C24 C12 109.8(3) . . ?
C27 C24 C12 111.0(4) . . ?
C27 C24 C25 106.8(4) . . ?
C27 C24 C26 107.9(4) . . ?
C26 C24 C12 110.5(4) . . ?
C26 C24 C25 110.8(4) . . ?
C23 C20 C10 110.6(4) . . ?
C23 C20 C21 108.9(4) . . ?
C23 C20 C22 109.5(4) . . ?
C21 C20 C10 111.1(4) . . ?
C22 C20 C10 110.4(4) . . ?
C22 C20 C21 106.3(4) . . ?
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 . . ?
C29 C28 C16 111.4(4) . . ?
C29 C28 C30 109.2(4) . . ?
C29 C28 C31 108.4(4) . . ?
C30 C28 C16 108.2(4) . . ?
C30 C28 C31 110.1(4) . . ?
C31 C28 C16 109.6(4) . . ?
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 . . ?
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 . . ?
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 . . ?
C18 C32 C35 107.3(5) . . ?
C18 C32 C34 104.5(5) . . ?
C18 C32 C34A 107.9(6) . . ?
C18 C32 C33A 108.7(5) . . ?
C35 C32 C34 102.3(7) . . ?
C33 C32 C18 121.2(6) . . ?
C33 C32 C35 111.7(7) . . ?
C33 C32 C34 108.1(7) . . ?
C35A C32 C18 117.0(6) . . ?
C35A C32 C34A 115.6(8) . . ?
C35A C32 C33A 104.8(7) . . ?
C34A C32 C33A 101.4(7) . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 C35A H35D 109.5 . . ?
C32 C35A H35E 109.5 . . ?
C32 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C32 C34A H34D 109.5 . . ?
C32 C34A H34E 109.5 . . ?
C32 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32 C33A H33D 109.5 . . ?
C32 C33A H33E 109.5 . . ?
C32 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 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 O40 1.922(3) . ?
Mo1 O2 1.941(3) . ?
Mo1 O1 1.970(3) . ?
Mo1 N10 1.650(4) . ?
Mo1 C1 2.201(4) . ?
O40 C40 1.353(4) . ?
O2 C19 1.369(4) . ?
O1 C13 1.350(5) . ?
N1 C1 1.353(5) . ?
N1 C7 1.401(5) . ?
N1 C8 1.434(5) . ?
N2 C1 1.355(5) . ?
N2 C14 1.426(5) . ?
N2 C2 1.405(5) . ?
C19 C14 1.400(5) . ?
C19 C18 1.405(6) . ?
C14 C15 1.392(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.398(5) . ?
C3 C4 1.380(6) . ?
C7 C2 1.391(6) . ?
C7 C6 1.382(6) . ?
C13 C8 1.393(5) . ?
C13 C12 1.412(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C40 C45 1.403(6) . ?
C40 C41 1.409(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(6) . ?
C17 C18 1.397(6) . ?
C10 C11 1.396(6) . ?
C10 C9 1.384(6) . ?
C10 C20 1.546(6) . ?
C8 C9 1.387(6) . ?
C16 C28 1.539(5) . ?
C18 C32 1.530(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(6) . ?
C45 C44 1.393(5) . ?
C45 C48 1.496(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(6) . ?
C12 C24 1.539(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.391(6) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.392(6) . ?
C5 H5 0.9500 . ?
C41 C42 1.392(6) . ?
C41 C46 1.502(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C43 C47 1.517(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.537(6) . ?
C24 C27 1.536(6) . ?
C24 C26 1.536(7) . ?
C20 C23 1.510(6) . ?
C20 C21 1.528(6) . ?
C20 C22 1.524(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.531(6) . ?
C28 C30 1.534(7) . ?
C28 C31 1.539(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 C35 1.551(10) . ?
C32 C33 1.433(10) . ?
C32 C34 1.632(11) . ?
C32 C35A 1.451(11) . ?
C32 C34A 1.545(11) . ?
C32 C33A 1.625(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 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 O40 C40 C45 46.7(10) . . . . ?
Mo1 O40 C40 C41 -135.0(7) . . . . ?
Mo1 O2 C19 C14 50.9(6) . . . . ?
Mo1 O2 C19 C18 -130.9(4) . . . . ?
Mo1 O1 C13 C8 -49.5(6) . . . . ?
Mo1 O1 C13 C12 132.4(4) . . . . ?
O40 C40 C45 C44 178.9(4) . . . . ?
O40 C40 C45 C48 0.1(6) . . . . ?
O40 C40 C41 C42 -178.6(4) . . . . ?
O40 C40 C41 C46 0.0(6) . . . . ?
O2 C19 C14 N2 -0.8(6) . . . . ?
O2 C19 C14 C15 -176.6(4) . . . . ?
O2 C19 C18 C17 -179.8(4) . . . . ?
O2 C19 C18 C32 -1.3(7) . . . . ?
O1 C13 C8 N1 -3.2(6) . . . . ?
O1 C13 C8 C9 172.7(4) . . . . ?
O1 C13 C12 C11 -175.9(4) . . . . ?
O1 C13 C12 C24 3.5(7) . . . . ?
N1 C7 C2 N2 -0.3(4) . . . . ?
N1 C7 C2 C3 -174.4(4) . . . . ?
N1 C7 C6 C5 172.9(4) . . . . ?
N1 C8 C9 C10 -179.1(4) . . . . ?
N2 C14 C15 C16 179.6(4) . . . . ?
C1 N1 C7 C2 2.6(5) . . . . ?
C1 N1 C7 C6 -170.2(5) . . . . ?
C1 N1 C8 C13 37.3(6) . . . . ?
C1 N1 C8 C9 -138.8(4) . . . . ?
C1 N2 C14 C19 -33.7(6) . . . . ?
C1 N2 C14 C15 142.1(4) . . . . ?
C1 N2 C2 C3 171.1(4) . . . . ?
C1 N2 C2 C7 -2.0(5) . . . . ?
C19 C14 C15 C16 -4.7(6) . . . . ?
C19 C18 C32 C35 137.9(6) . . . . ?
C19 C18 C32 C33 8.1(10) . . . . ?
C19 C18 C32 C34 -114.0(7) . . . . ?
C19 C18 C32 C35A 159.9(7) . . . . ?
C19 C18 C32 C34A -67.6(8) . . . . ?
C19 C18 C32 C33A 41.5(7) . . . . ?
C14 N2 C1 Mo1 27.0(5) . . . . ?
C14 N2 C1 N1 -168.7(3) . . . . ?
C14 N2 C2 C3 -17.1(7) . . . . ?
C14 N2 C2 C7 169.8(4) . . . . ?
C14 C19 C18 C17 -1.6(6) . . . . ?
C14 C19 C18 C32 176.9(4) . . . . ?
C14 C15 C16 C17 0.6(7) . . . . ?
C14 C15 C16 C28 178.5(4) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C7 N1 C1 Mo1 160.9(3) . . . . ?
C7 N1 C1 N2 -3.8(5) . . . . ?
C7 N1 C8 C13 -148.1(4) . . . . ?
C7 N1 C8 C9 35.9(6) . . . . ?
C7 C6 C5 C4 -0.6(7) . . . . ?
C13 C8 C9 C10 5.0(7) . . . . ?
C13 C12 C24 C25 58.0(6) . . . . ?
C13 C12 C24 C27 175.8(4) . . . . ?
C13 C12 C24 C26 -64.5(5) . . . . ?
C15 C16 C28 C29 -9.3(6) . . . . ?
C15 C16 C28 C30 110.7(5) . . . . ?
C15 C16 C28 C31 -129.3(5) . . . . ?
C40 C45 C44 C43 -0.7(6) . . . . ?
C40 C41 C42 C43 0.1(7) . . . . ?
C17 C16 C28 C29 168.5(4) . . . . ?
C17 C16 C28 C30 -71.5(6) . . . . ?
C17 C16 C28 C31 48.5(6) . . . . ?
C17 C18 C32 C35 -43.7(7) . . . . ?
C17 C18 C32 C33 -173.6(8) . . . . ?
C17 C18 C32 C34 64.4(7) . . . . ?
C17 C18 C32 C35A -21.7(9) . . . . ?
C17 C18 C32 C34A 110.8(7) . . . . ?
C17 C18 C32 C33A -140.1(6) . . . . ?
C10 C11 C12 C13 1.0(7) . . . . ?
C10 C11 C12 C24 -178.4(4) . . . . ?
C8 N1 C1 Mo1 -23.8(6) . . . . ?
C8 N1 C1 N2 171.5(3) . . . . ?
C8 N1 C7 C2 -172.7(4) . . . . ?
C8 N1 C7 C6 14.5(7) . . . . ?
C8 C13 C12 C11 5.9(6) . . . . ?
C8 C13 C12 C24 -174.6(4) . . . . ?
C2 N2 C1 Mo1 -160.8(3) . . . . ?
C2 N2 C1 N1 3.6(5) . . . . ?
C2 N2 C14 C19 155.4(4) . . . . ?
C2 N2 C14 C15 -28.8(6) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C7 C6 C5 1.1(7) . . . . ?
C16 C17 C18 C19 -2.6(7) . . . . ?
C16 C17 C18 C32 178.9(5) . . . . ?
C18 C19 C14 N2 -179.1(4) . . . . ?
C18 C19 C14 C15 5.1(6) . . . . ?
C18 C17 C16 C15 3.1(7) . . . . ?
C18 C17 C16 C28 -174.8(4) . . . . ?
C11 C10 C9 C8 2.0(7) . . . . ?
C11 C10 C20 C23 -41.3(6) . . . . ?
C11 C10 C20 C21 -162.2(5) . . . . ?
C11 C10 C20 C22 80.1(6) . . . . ?
C11 C12 C24 C25 -122.6(5) . . . . ?
C11 C12 C24 C27 -4.8(6) . . . . ?
C11 C12 C24 C26 114.9(5) . . . . ?
C45 C40 C41 C42 -0.3(6) . . . . ?
C45 C40 C41 C46 178.4(4) . . . . ?
C45 C44 C43 C42 0.6(7) . . . . ?
C45 C44 C43 C47 -178.9(4) . . . . ?
C4 C3 C2 N2 -172.4(4) . . . . ?
C4 C3 C2 C7 -0.2(6) . . . . ?
C12 C13 C8 N1 175.0(4) . . . . ?
C12 C13 C8 C9 -9.0(7) . . . . ?
C9 C10 C11 C12 -5.0(7) . . . . ?
C9 C10 C20 C23 137.9(5) . . . . ?
C9 C10 C20 C21 17.0(6) . . . . ?
C9 C10 C20 C22 -100.7(5) . . . . ?
C6 C7 C2 N2 173.3(4) . . . . ?
C6 C7 C2 C3 -0.7(7) . . . . ?
C41 C40 C45 C44 0.6(6) . . . . ?
C41 C40 C45 C48 -178.2(4) . . . . ?
C41 C42 C43 C44 -0.3(7) . . . . ?
C41 C42 C43 C47 179.2(4) . . . . ?
C48 C45 C44 C43 178.1(4) . . . . ?
C20 C10 C11 C12 174.2(4) . . . . ?
C20 C10 C9 C8 -177.3(4) . . . . ?
C46 C41 C42 C43 -178.5(4) . . . . ?
