#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:55:05 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717366.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_7717366
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         'C40 H54 Mo N4 O3, 1.5(C6 H6)'
_chemical_formula_sum            'C49 H63 Mo N4 O3'
_chemical_formula_weight         851.97
_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     dual
_audit_creation_date             2023-01-05
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_audit_update_record
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                95.467(2)
_cell_angle_beta                 107.910(2)
_cell_angle_gamma                109.900(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3406(6)
_cell_length_b                   13.6168(7)
_cell_length_c                   15.6475(9)
_cell_measurement_reflns_used    7950
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      25.517
_cell_measurement_theta_min      2.378
_cell_volume                     2293.1(2)
_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  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0968
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            78746
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.452
_diffrn_reflns_theta_min         1.897
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0955 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.9238.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       plate
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0432
_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)+(0.0450P)²+1.9141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7786
_reflns_number_total             9426
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02405b2.cif
_cod_data_source_block           sh_149n_0m
_cod_depositor_comments
'Adding full bibliography for 7717356--7717372.cif.'
_cod_database_code               7717366
_shelx_shelxl_version_number     2014/7
_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   0.974
_shelx_estimated_absorpt_t_min   0.922
_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.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C44(H44), C12(H12), C14(H14), C42(H42), C104(H104),
 C100(H100), C105(H105), C101(H101), C103(H103), C102(H102), C202(H202),
 C201(H201), C200(H200)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C24(H24A,H24B,H24C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C48(H48A,H48B,H48C), C23(H23A,H23B,H23C), C18(H18A,
 H18B,H18C), C20(H20A,H20B,H20C), C46(H46A,H46B,H46C), C61(H61A,H61B,H61C),
 C47(H47A,H47B,H47C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.36317(2) 0.26539(2) 0.65165(2) 0.02774(8) Uani 1 1 d . . . . .
O40 O 0.45122(16) 0.19772(14) 0.73456(13) 0.0309(4) Uani 1 1 d . . . . .
O2 O 0.49817(17) 0.40618(14) 0.71635(12) 0.0306(4) Uani 1 1 d . . . . .
O1 O 0.29517(18) 0.16095(15) 0.53715(13) 0.0344(4) Uani 1 1 d . . . . .
N1 N 0.3794(2) 0.46919(18) 0.56352(16) 0.0329(5) Uani 1 1 d . . . . .
N10 N 0.2456(2) 0.2601(2) 0.68220(17) 0.0368(5) Uani 1 1 d . . . . .
C11 C 0.4573(2) 0.5456(2) 0.64838(19) 0.0310(6) Uani 1 1 d . . . . .
N2 N 0.3464(2) 0.5034(2) 0.48568(17) 0.0404(6) Uani 1 1 d . . . . .
N3 N 0.2705(2) 0.4138(2) 0.42324(16) 0.0391(6) Uani 1 1 d . . . . .
C8 C 0.0389(2) -0.0011(2) 0.32720(19) 0.0314(6) Uani 1 1 d . . . . .
H8 H -0.0087 -0.0745 0.2978 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3283(2) 0.3603(2) 0.55191(18) 0.0297(6) Uani 1 1 d . . . . .
C6 C 0.0802(3) 0.1821(2) 0.32595(19) 0.0331(6) Uani 1 1 d . . . . .
H6 H 0.0617 0.2359 0.2972 0.040 Uiso 1 1 calc R U . . .
C7 C 0.0098(2) 0.0754(2) 0.28283(18) 0.0312(6) Uani 1 1 d . . . . .
C40 C 0.5689(2) 0.2047(2) 0.77504(18) 0.0286(5) Uani 1 1 d . . . . .
C45 C 0.6033(2) 0.1856(2) 0.8638(2) 0.0323(6) Uani 1 1 d . . . . .
C16 C 0.5125(2) 0.5092(2) 0.72383(18) 0.0271(5) Uani 1 1 d . . . . .
C9 C 0.1341(2) 0.0237(2) 0.41241(18) 0.0292(6) Uani 1 1 d . . . . .
C5 C 0.1780(2) 0.2129(2) 0.41094(19) 0.0319(6) Uani 1 1 d . . . . .
C44 C 0.7237(3) 0.1945(2) 0.9063(2) 0.0376(7) Uani 1 1 d . . . . .
H44 H 0.7482 0.1816 0.9665 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4733(3) 0.6529(2) 0.6533(2) 0.0355(6) Uani 1 1 d . . . . .
H12 H 0.4332 0.6745 0.6007 0.043 Uiso 1 1 calc R U . . .
C2 C 0.2548(2) 0.3235(2) 0.45882(18) 0.0315(6) Uani 1 1 d . . . . .
C14 C 0.6040(2) 0.6906(2) 0.81036(19) 0.0309(6) Uani 1 1 d . . . . .
H14 H 0.6560 0.7417 0.8666 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5476(2) 0.7272(2) 0.7351(2) 0.0327(6) Uani 1 1 d . . . . .
C21 C 0.1640(3) -0.0638(2) 0.45731(19) 0.0327(6) Uani 1 1 d . . . . .
C41 C 0.6531(3) 0.2306(2) 0.72966(19) 0.0323(6) Uani 1 1 d . . . . .
C10 C 0.2019(2) 0.1321(2) 0.45478(18) 0.0300(6) Uani 1 1 d . . . . .
C15 C 0.5891(2) 0.5843(2) 0.80827(18) 0.0280(5) Uani 1 1 d . . . . .
C32 C 0.5575(3) 0.4562(2) 0.9140(2) 0.0397(7) Uani 1 1 d . . . . .
H32A H 0.4859 0.4732 0.9122 0.060 Uiso 1 1 calc R U . . .
H32B H 0.5956 0.4447 0.9751 0.060 Uiso 1 1 calc R U . . .
H32C H 0.5305 0.3911 0.8672 0.060 Uiso 1 1 calc R U . . .
C17 C -0.0956(3) 0.0459(2) 0.1892(2) 0.0388(7) Uani 1 1 d . . . . .
C31 C 0.7526(3) 0.5154(3) 0.8802(2) 0.0425(7) Uani 1 1 d . . . . .
H31A H 0.7150 0.4554 0.8265 0.064 Uiso 1 1 calc R U . . .
H31B H 0.7922 0.4930 0.9351 0.064 Uiso 1 1 calc R U . . .
H31C H 0.8148 0.5756 0.8699 0.064 Uiso 1 1 calc R U . . .
C24 C 0.0795(3) -0.1760(2) 0.3971(2) 0.0391(7) Uani 1 1 d . . . . .
H24A H -0.0063 -0.1900 0.3906 0.059 Uiso 1 1 calc R U . . .
H24B H 0.1047 -0.2294 0.4261 0.059 Uiso 1 1 calc R U . . .
H24C H 0.0861 -0.1804 0.3362 0.059 Uiso 1 1 calc R U . . .
C43 C 0.8093(3) 0.2216(2) 0.8639(2) 0.0392(7) Uani 1 1 d . . . . .
C29 C 0.6525(2) 0.5499(2) 0.89449(18) 0.0310(6) Uani 1 1 d . . . . .
C22 C 0.1460(3) -0.0612(3) 0.5503(2) 0.0456(8) Uani 1 1 d . . . . .
H22A H 0.2028 0.0078 0.5926 0.068 Uiso 1 1 calc R U . . .
H22B H 0.1633 -0.1192 0.5765 0.068 Uiso 1 1 calc R U . . .
H22C H 0.0606 -0.0706 0.5410 0.068 Uiso 1 1 calc R U . . .
C30 C 0.7131(3) 0.6416(2) 0.9801(2) 0.0441(7) Uani 1 1 d . . . . .
H30A H 0.7781 0.7011 0.9716 0.066 Uiso 1 1 calc R U . . .
H30B H 0.7495 0.6164 1.0341 0.066 Uiso 1 1 calc R U . . .
H30C H 0.6507 0.6661 0.9893 0.066 Uiso 1 1 calc R U . . .
C42 C 0.7729(3) 0.2393(2) 0.7764(2) 0.0376(6) Uani 1 1 d . . . . .
H42 H 0.8315 0.2581 0.7470 0.045 Uiso 1 1 calc R U . . .
C48 C 0.5110(3) 0.1564(3) 0.9109(2) 0.0422(7) Uani 1 1 d . . . . .
H48A H 0.4919 0.2185 0.9262 0.063 Uiso 1 1 calc R U . . .
H48B H 0.5459 0.1346 0.9676 0.063 Uiso 1 1 calc R U . . .
H48C H 0.4352 0.0970 0.8697 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2974(3) -0.0489(3) 0.4705(2) 0.0445(7) Uani 1 1 d . . . . .
H23A H 0.3068 -0.0540 0.4105 0.067 Uiso 1 1 calc R U . . .
H23B H 0.3165 -0.1048 0.4993 0.067 Uiso 1 1 calc R U . . .
H23C H 0.3542 0.0217 0.5102 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5660(3) 0.8457(2) 0.7465(2) 0.0395(7) Uani 1 1 d . . . . .
C104 C 0.2908(3) 0.5934(3) 0.8343(2) 0.0496(8) Uani 1 1 d . . . . .
H104 H 0.3733 0.6281 0.8372 0.060 Uiso 1 1 calc R U . . .
C100 C 0.1094(3) 0.4357(3) 0.7949(2) 0.0531(9) Uani 1 1 d . . . . .
H100 H 0.0661 0.3608 0.7699 0.064 Uiso 1 1 calc R U . . .
C105 C 0.2292(3) 0.4859(3) 0.7990(2) 0.0491(8) Uani 1 1 d . . . . .
H105 H 0.2687 0.4456 0.7772 0.059 Uiso 1 1 calc R U . . .
C18 C -0.1895(3) 0.0922(3) 0.1982(2) 0.0544(9) Uani 1 1 d . . . . .
H18A H -0.2250 0.0614 0.2423 0.082 Uiso 1 1 calc R U . . .
H18B H -0.2556 0.0745 0.1380 0.082 Uiso 1 1 calc R U . . .
H18C H -0.1481 0.1702 0.2200 0.082 Uiso 1 1 calc R U . . .
C20 C -0.1641(3) -0.0751(3) 0.1534(2) 0.0482(8) Uani 1 1 d . . . . .
H20A H -0.1062 -0.1066 0.1456 0.072 Uiso 1 1 calc R U . . .
H20B H -0.2306 -0.0904 0.0939 0.072 Uiso 1 1 calc R U . . .
H20C H -0.1993 -0.1060 0.1976 0.072 Uiso 1 1 calc R U . . .
C46 C 0.6154(3) 0.2487(3) 0.6333(2) 0.0426(7) Uani 1 1 d . . . . .
H46A H 0.5457 0.1845 0.5919 0.064 Uiso 1 1 calc R U . . .
H46B H 0.6853 0.2636 0.6123 0.064 Uiso 1 1 calc R U . . .
H46C H 0.5905 0.3099 0.6328 0.064 Uiso 1 1 calc R U . . .
C61 C 0.2217(3) 0.4269(3) 0.3288(2) 0.0519(9) Uani 1 1 d . . . . .
H61A H 0.1354 0.4185 0.3134 0.078 Uiso 1 1 calc R U . . .
H61B H 0.2264 0.3724 0.2859 0.078 Uiso 1 1 calc R U . . .
H61C H 0.2709 0.4984 0.3241 0.078 Uiso 1 1 calc R U . . .
C47 C 0.9411(3) 0.2315(3) 0.9128(3) 0.0610(10) Uani 1 1 d . . . . .
H47A H 0.9910 0.3038 0.9515 0.091 Uiso 1 1 calc R U . . .
H47B H 0.9765 0.2181 0.8670 0.091 Uiso 1 1 calc R U . . .
H47C H 0.9406 0.1789 0.9514 0.091 Uiso 1 1 calc R U . . .
C101 C 0.0526(3) 0.4938(3) 0.8268(3) 0.0574(9) Uani 1 1 d . . . . .
H101 H -0.0300 0.4595 0.8239 0.069 Uiso 1 1 calc R U . . .
C19 C -0.0422(4) 0.0930(4) 0.1188(2) 0.0691(12) Uani 1 1 d . . . . .
H19A H -0.0008 0.1710 0.1399 0.104 Uiso 1 1 calc R U . . .
H19B H -0.1093 0.0748 0.0591 0.104 Uiso 1 1 calc R U . . .
H19C H 0.0175 0.0632 0.1123 0.104 Uiso 1 1 calc R U . . .
C103 C 0.2341(3) 0.6514(3) 0.8655(3) 0.0574(9) Uani 1 1 d . . . . .
H103 H 0.2769 0.7265 0.8893 0.069 Uiso 1 1 calc R U . . .
C102 C 0.1159(4) 0.6016(3) 0.8628(3) 0.0614(10) Uani 1 1 d . . . . .
H102 H 0.0776 0.6421 0.8859 0.074 Uiso 1 1 calc R U . . .
C28 C 0.7041(3) 0.9154(3) 0.7767(3) 0.0600(10) Uani 1 1 d . . . . .
H28A H 0.7484 0.9062 0.8372 0.090 Uiso 1 1 calc R U . . .
H28B H 0.7157 0.9908 0.7807 0.090 Uiso 1 1 calc R U . . .
H28C H 0.7366 0.8939 0.7316 0.090 Uiso 1 1 calc R U . . .
C27 C 0.5189(4) 0.8748(3) 0.8196(3) 0.0744(13) Uani 1 1 d . . . . .
H27A H 0.4306 0.8302 0.8010 0.112 Uiso 1 1 calc R U . . .
H27B H 0.5309 0.9505 0.8272 0.112 Uiso 1 1 calc R U . . .
H27C H 0.5646 0.8625 0.8782 0.112 Uiso 1 1 calc R U . . .
C202 C -0.0103(5) 0.3986(4) 0.4644(3) 0.0723(12) Uani 1 1 d . . . . .
H202 H -0.0179 0.3291 0.4397 0.087 Uiso 1 1 calc R U . . .
C201 C 0.0727(4) 0.4536(4) 0.5510(3) 0.0738(12) Uani 1 1 d . . . . .
H201 H 0.1236 0.4222 0.5868 0.089 Uiso 1 1 calc R U . . .
C200 C 0.0828(4) 0.5538(4) 0.5862(3) 0.0781(13) Uani 1 1 d . . . . .
H200 H 0.1405 0.5910 0.6464 0.094 Uiso 1 1 calc R U . . .
C26 C 0.4999(5) 0.8698(3) 0.6571(3) 0.0846(16) Uani 1 1 d . . . . .
H26A H 0.5296 0.8498 0.6095 0.127 Uiso 1 1 calc R U . . .
H26B H 0.5168 0.9466 0.6665 0.127 Uiso 1 1 calc R U . . .
H26C H 0.4107 0.8287 0.6374 0.127 Uiso 1 1 calc R U . . .
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 89.71(7) . . ?
O40 Mo1 C1 159.09(9) . . ?
O2 Mo1 C1 78.85(9) . . ?
O1 Mo1 O40 100.98(8) . . ?
O1 Mo1 O2 140.65(8) . . ?
O1 Mo1 C1 78.19(9) . . ?
N10 Mo1 O40 105.44(10) . . ?
N10 Mo1 O2 107.18(10) . . ?
N10 Mo1 O1 106.18(11) . . ?
N10 Mo1 C1 94.71(11) . . ?
C40 O40 Mo1 138.89(17) . . ?
C16 O2 Mo1 136.48(16) . . ?
C10 O1 Mo1 138.70(17) . . ?
N2 N1 C11 119.5(2) . . ?
N2 N1 C1 113.8(2) . . ?
C1 N1 C11 126.6(2) . . ?
C16 C11 N1 118.4(2) . . ?
C16 C11 C12 122.6(3) . . ?
C12 C11 N1 119.0(2) . . ?
N3 N2 N1 103.4(2) . . ?
N2 N3 C2 113.2(2) . . ?
N2 N3 C61 115.5(2) . . ?
C2 N3 C61 131.3(3) . . ?
C7 C8 H8 118.1 . . ?
C7 C8 C9 123.9(3) . . ?
C9 C8 H8 118.1 . . ?
N1 C1 Mo1 128.29(19) . . ?
N1 C1 C2 104.2(2) . . ?
C2 C1 Mo1 127.4(2) . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C17 122.8(2) . . ?
C6 C7 C8 117.6(2) . . ?
C6 C7 C17 119.6(3) . . ?
O40 C40 C45 117.7(2) . . ?
O40 C40 C41 121.1(2) . . ?
C41 C40 C45 121.1(2) . . ?
C40 C45 C48 120.3(2) . . ?
C44 C45 C40 118.1(3) . . ?
C44 C45 C48 121.6(3) . . ?
O2 C16 C11 121.3(2) . . ?
O2 C16 C15 120.0(2) . . ?
C11 C16 C15 118.6(2) . . ?
C8 C9 C21 121.7(2) . . ?
C10 C9 C8 117.0(2) . . ?
C10 C9 C21 121.3(2) . . ?
C6 C5 C2 123.8(2) . . ?
C6 C5 C10 118.7(3) . . ?
C10 C5 C2 117.5(2) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 C45 122.1(3) . . ?
C43 C44 H44 118.9 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
N3 C2 C1 105.4(2) . . ?
N3 C2 C5 128.1(2) . . ?
C1 C2 C5 126.5(3) . . ?
C13 C14 H14 117.8 . . ?
C15 C14 H14 117.8 . . ?
C15 C14 C13 124.4(3) . . ?
C12 C13 C14 117.7(2) . . ?
C12 C13 C25 122.3(2) . . ?
C14 C13 C25 120.0(3) . . ?
C9 C21 C22 111.2(2) . . ?
C9 C21 C23 109.5(2) . . ?
C24 C21 C9 111.8(2) . . ?
C24 C21 C22 106.7(2) . . ?
C24 C21 C23 107.4(2) . . ?
C23 C21 C22 110.2(3) . . ?
C40 C41 C46 121.2(2) . . ?
C42 C41 C40 117.9(3) . . ?
C42 C41 C46 120.9(3) . . ?
O1 C10 C9 119.7(2) . . ?
O1 C10 C5 119.2(2) . . ?
C9 C10 C5 121.1(2) . . ?
C16 C15 C29 121.5(2) . . ?
C14 C15 C16 117.2(2) . . ?
C14 C15 C29 121.4(2) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
C18 C17 C7 109.8(2) . . ?
C18 C17 C19 109.1(3) . . ?
C20 C17 C7 112.1(2) . . ?
C20 C17 C18 107.8(3) . . ?
C20 C17 C19 108.8(3) . . ?
C19 C17 C7 109.3(2) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C44 C43 C47 120.8(3) . . ?
C42 C43 C44 118.6(3) . . ?
C42 C43 C47 120.7(3) . . ?
C32 C29 C15 110.6(2) . . ?
C31 C29 C15 109.8(2) . . ?
C31 C29 C32 109.3(2) . . ?
C30 C29 C15 111.4(2) . . ?
C30 C29 C32 107.3(2) . . ?
C30 C29 C31 108.3(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.2(3) . . ?
C43 C42 H42 118.9 . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C25 C13 109.3(2) . . ?
C27 C25 C13 109.3(3) . . ?
C27 C25 C28 108.9(3) . . ?
C27 C25 C26 109.6(3) . . ?
C26 C25 C13 112.0(3) . . ?
C26 C25 C28 107.6(3) . . ?
C105 C104 H104 119.9 . . ?
C105 C104 C103 120.1(3) . . ?
C103 C104 H104 119.9 . . ?
C105 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C101 C100 C105 120.1(3) . . ?
C104 C105 C100 119.8(3) . . ?
C104 C105 H105 120.1 . . ?
C100 C105 H105 120.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 . . ?
N3 C61 H61A 109.5 . . ?
N3 C61 H61B 109.5 . . ?
N3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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 . . ?
C100 C101 H101 120.3 . . ?
C102 C101 C100 119.5(3) . . ?
C102 C101 H101 120.3 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C104 C103 H103 119.9 . . ?
C104 C103 C102 120.2(3) . . ?
C102 C103 H103 119.9 . . ?
C101 C102 H102 119.9 . . ?
C103 C102 C101 120.2(3) . . ?
C103 C102 H102 119.9 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C201 C202 H202 120.7 . . ?
C201 C202 C200 118.7(4) . 2_566 ?
C200 C202 H202 120.7 2_566 . ?
C202 C201 H201 119.8 . . ?
C202 C201 C200 120.3(4) . . ?
C200 C201 H201 119.8 . . ?
C202 C200 H200 119.5 2_566 . ?
C201 C200 C202 121.0(4) . 2_566 ?
C201 C200 H200 119.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 1.9378(17) . ?
Mo1 O2 1.9734(19) . ?
Mo1 O1 1.9271(19) . ?
Mo1 N10 1.644(2) . ?
Mo1 C1 2.154(3) . ?
O40 C40 1.360(3) . ?
O2 C16 1.342(3) . ?
O1 C10 1.351(3) . ?
N1 C11 1.428(3) . ?
N1 N2 1.341(3) . ?
N1 C1 1.368(3) . ?
C11 C16 1.396(4) . ?
C11 C12 1.398(4) . ?
N2 N3 1.324(3) . ?
N3 C2 1.377(4) . ?
N3 C61 1.467(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.391(4) . ?
C8 C9 1.397(4) . ?
C1 C2 1.391(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(4) . ?
C6 C5 1.401(4) . ?
C7 C17 1.536(4) . ?
C40 C45 1.400(4) . ?
C40 C41 1.399(4) . ?
C45 C44 1.385(4) . ?
C45 C48 1.504(4) . ?
C16 C15 1.415(4) . ?
C9 C21 1.532(4) . ?
C9 C10 1.397(4) . ?
C5 C2 1.451(4) . ?
C5 C10 1.416(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.379(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.401(4) . ?
C14 C15 1.390(4) . ?
C13 C25 1.535(4) . ?
C21 C24 1.532(4) . ?
C21 C22 1.536(4) . ?
C21 C23 1.533(4) . ?
C41 C42 1.391(4) . ?
C41 C46 1.507(4) . ?
C15 C29 1.541(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C29 1.540(4) . ?
C17 C18 1.530(4) . ?
C17 C20 1.526(4) . ?
C17 C19 1.534(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C29 1.531(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C43 C42 1.377(4) . ?
C43 C47 1.521(4) . ?
C29 C30 1.530(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C42 H42 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C28 1.533(5) . ?
C25 C27 1.512(5) . ?
C25 C26 1.516(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.363(5) . ?
C104 C103 1.365(5) . ?
C100 H100 0.9500 . ?
C100 C105 1.379(5) . ?
C100 C101 1.373(5) . ?
C105 H105 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C101 H101 0.9500 . ?
C101 C102 1.369(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C103 H103 0.9500 . ?
C103 C102 1.369(5) . ?
C102 H102 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C202 H202 0.9500 . ?
C202 C201 1.370(6) . ?
C202 C200 1.380(6) 2_566 ?
C201 H201 0.9500 . ?
C201 C200 1.371(6) . ?
C200 C202 1.379(6) 2_566 ?
C200 H200 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 145.6(2) . . . . ?
Mo1 O40 C40 C41 -34.2(4) . . . . ?
Mo1 O2 C16 C11 -38.5(4) . . . . ?
Mo1 O2 C16 C15 144.3(2) . . . . ?
Mo1 O1 C10 C9 -140.3(2) . . . . ?
Mo1 O1 C10 C5 42.4(4) . . . . ?
Mo1 C1 C2 N3 -174.94(19) . . . . ?
Mo1 C1 C2 C5 5.3(4) . . . . ?
O40 C40 C45 C44 -178.8(2) . . . . ?
O40 C40 C45 C48 1.1(4) . . . . ?
O40 C40 C41 C42 178.2(2) . . . . ?
O40 C40 C41 C46 -1.7(4) . . . . ?
O2 C16 C15 C14 177.4(2) . . . . ?
O2 C16 C15 C29 -3.0(4) . . . . ?
N1 C11 C16 O2 3.2(4) . . . . ?
N1 C11 C16 C15 -179.5(2) . . . . ?
N1 C11 C12 C13 179.5(3) . . . . ?
N1 N2 N3 C2 -0.4(3) . . . . ?
N1 N2 N3 C61 -178.3(3) . . . . ?
N1 C1 C2 N3 1.0(3) . . . . ?
N1 C1 C2 C5 -178.8(3) . . . . ?
C11 N1 N2 N3 -176.7(2) . . . . ?
C11 N1 C1 Mo1 -7.9(4) . . . . ?
C11 N1 C1 C2 176.2(3) . . . . ?
C11 C16 C15 C14 0.2(4) . . . . ?
C11 C16 C15 C29 179.7(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C11 C12 C13 C25 -178.0(3) . . . . ?
N2 N1 C11 C16 -166.0(3) . . . . ?
N2 N1 C11 C12 15.3(4) . . . . ?
N2 N1 C1 Mo1 174.6(2) . . . . ?
N2 N1 C1 C2 -1.3(3) . . . . ?
N2 N3 C2 C1 -0.4(3) . . . . ?
N2 N3 C2 C5 179.3(3) . . . . ?
C8 C7 C17 C18 121.1(3) . . . . ?
C8 C7 C17 C20 1.3(4) . . . . ?
C8 C7 C17 C19 -119.4(3) . . . . ?
C8 C9 C21 C24 0.8(4) . . . . ?
C8 C9 C21 C22 -118.4(3) . . . . ?
C8 C9 C21 C23 119.7(3) . . . . ?
C8 C9 C10 O1 -179.9(2) . . . . ?
C8 C9 C10 C5 -2.7(4) . . . . ?
C1 N1 C11 C16 16.5(4) . . . . ?
C1 N1 C11 C12 -162.1(3) . . . . ?
C1 N1 N2 N3 1.1(3) . . . . ?
C6 C7 C17 C18 -59.2(4) . . . . ?
C6 C7 C17 C20 -178.9(3) . . . . ?
C6 C7 C17 C19 60.4(4) . . . . ?
C6 C5 C2 N3 -19.0(5) . . . . ?
C6 C5 C2 C1 160.7(3) . . . . ?
C6 C5 C10 O1 -179.3(2) . . . . ?
C6 C5 C10 C9 3.5(4) . . . . ?
C7 C8 C9 C21 -178.7(2) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C7 C6 C5 C2 179.8(3) . . . . ?
C7 C6 C5 C10 -2.3(4) . . . . ?
C40 C45 C44 C43 0.1(4) . . . . ?
C40 C41 C42 C43 1.1(4) . . . . ?
C45 C40 C41 C42 -1.5(4) . . . . ?
C45 C40 C41 C46 178.6(3) . . . . ?
C45 C44 C43 C42 -0.5(4) . . . . ?
C45 C44 C43 C47 179.6(3) . . . . ?
C16 C11 C12 C13 0.9(4) . . . . ?
C16 C15 C29 C32 -51.9(3) . . . . ?
C16 C15 C29 C31 68.8(3) . . . . ?
C16 C15 C29 C30 -171.1(3) . . . . ?
C9 C8 C7 C6 0.3(4) . . . . ?
C9 C8 C7 C17 -179.9(3) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C5 C6 C7 C17 -179.3(3) . . . . ?
C44 C43 C42 C41 -0.1(4) . . . . ?
C12 C11 C16 O2 -178.2(3) . . . . ?
C12 C11 C16 C15 -1.0(4) . . . . ?
C12 C13 C25 C28 -122.5(3) . . . . ?
C12 C13 C25 C27 118.3(4) . . . . ?
C12 C13 C25 C26 -3.4(5) . . . . ?
C2 C5 C10 O1 -1.3(4) . . . . ?
C2 C5 C10 C9 -178.5(2) . . . . ?
C14 C13 C25 C28 59.6(4) . . . . ?
C14 C13 C25 C27 -59.5(4) . . . . ?
C14 C13 C25 C26 178.8(3) . . . . ?
C14 C15 C29 C32 127.7(3) . . . . ?
C14 C15 C29 C31 -111.6(3) . . . . ?
C14 C15 C29 C30 8.4(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C13 C14 C15 C29 -178.9(3) . . . . ?
C21 C9 C10 O1 -0.4(4) . . . . ?
C21 C9 C10 C5 176.8(2) . . . . ?
C41 C40 C45 C44 0.9(4) . . . . ?
C41 C40 C45 C48 -179.2(3) . . . . ?
C10 C9 C21 C24 -178.6(2) . . . . ?
C10 C9 C21 C22 62.2(3) . . . . ?
C10 C9 C21 C23 -59.8(3) . . . . ?
C10 C5 C2 N3 163.1(3) . . . . ?
C10 C5 C2 C1 -17.2(4) . . . . ?
C15 C14 C13 C12 -0.7(4) . . . . ?
C15 C14 C13 C25 177.2(3) . . . . ?
C48 C45 C44 C43 -179.8(3) . . . . ?
C104 C103 C102 C101 -1.5(6) . . . . ?
C100 C101 C102 C103 1.1(6) . . . . ?
C105 C104 C103 C102 0.9(6) . . . . ?
C105 C100 C101 C102 -0.1(6) . . . . ?
C46 C41 C42 C43 -179.0(3) . . . . ?
C61 N3 C2 C1 177.1(3) . . . . ?
C61 N3 C2 C5 -3.2(5) . . . . ?
C47 C43 C42 C41 179.8(3) . . . . ?
C101 C100 C105 C104 -0.4(5) . . . . ?
C103 C104 C105 C100 0.0(5) . . . . ?
C202 C201 C200 C202 -0.2(8) . . . 2_566 ?
C200 C202 C201 C200 0.2(8) 2_566 . . . ?
