# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mo1
_database_code_depnum_ccdc_archive 'CCDC 2164839'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H21 Mo N3 O3'
_chemical_formula_sum            'C16 H21 Mo N3 O3'
_chemical_formula_weight         399.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Mo'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2041(2)
_cell_length_b                   8.6141(2)
_cell_length_c                   12.2400(4)
_cell_angle_alpha                83.525(2)
_cell_angle_beta                 78.867(2)
_cell_angle_gamma                78.108(2)
_cell_volume                     828.12(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9106
_cell_measurement_temperature    170.00(11)
_cell_measurement_theta_max      75.2740
_cell_measurement_theta_min      3.6810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9490
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.414
_diffrn_reflns_theta_min         3.691
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  27.00   0.50    0.05    --  -47.20  31.00 155.00  120
  2  ω   -121.00 -34.00   0.50    0.05    --  -47.20 -31.00  -4.00  174
  3  ω     35.00 121.00   0.50    0.05    --   47.20  31.00 155.00  172
  4  ω   -168.00 -86.00   0.50    0.05    --  -99.00 -31.00  -4.00  164
  5  ω     91.00 169.00   0.50    0.05    --  103.25  31.00 155.00  156
  6  ω   -120.00 -74.00   0.50    0.05    --  -47.20-125.00  60.00   92
  7  ω   -120.00 -93.00   0.50    0.05    --  -47.20-125.00-180.00   54
  8  ω     14.00  67.00   0.50    0.05    --   47.20 -77.00 -30.00  106
  9  ω    -27.00  22.00   0.50    0.05    --   47.20 -19.00-150.00   98
 10  ω     -9.00  36.00   0.50    0.05    --   47.20 -31.00  -4.00   90
 11  ω    -77.00 -27.00   0.50    0.05    --  -99.00 125.00 150.00  100
 12  ω    -54.00 -27.00   0.50    0.05    --  -99.00 125.00  30.00   54
 13  ω    -68.00 -43.00   0.50    0.05    --  -99.00  61.00 -90.00   50
 14  ω   -112.00 -81.00   0.50    0.05    --  -99.00 125.00 150.00   62
 15  ω   -112.00 -70.00   0.50    0.05    --  -99.00 125.00  30.00   84
 16  ω    -89.00 -43.00   0.50    0.05    --  -99.00 125.00-150.00   92
 17  ω    -67.00 -34.00   0.50    0.05    --  -99.00  61.00-180.00   66
 18  ω   -112.00 -54.00   0.50    0.05    --  -99.00 125.00-180.00  116
 19  ω     32.00  78.00   0.50    0.05    --  103.25-125.00  90.00   92
 20  ω    137.00 164.00   0.50    0.05    --  103.25  45.00   0.00   54
 21  ω     31.00 102.00   0.50    0.05    --  103.25 -94.00 -30.00  142
 22  ω     91.00 118.00   0.50    0.05    --  103.25  45.00   0.00   54
 23  ω     35.00  65.00   0.50    0.05    --  103.25 -61.00 120.00   60
 24  ω     34.00  96.00   0.50    0.05    --  103.25 -94.00  90.00  124
 25  ω     31.00  63.00   0.50    0.05    --  103.25 -61.00 -90.00   64
 26  ω     58.00  84.00   0.50    0.05    --  103.25 -94.00   0.00   52
 27  ω    135.00 162.00   0.50    0.05    --  103.25 125.00  60.00   54
 28  ω     91.00 144.00   0.50    0.05    --  103.25  45.00 120.00  106
 29  ω     61.00  92.00   0.50    0.05    --  103.25 -94.00 120.00   62
 30  ω    127.00 167.00   0.50    0.05    --  103.25  15.00-120.00   80
 31  ω     83.00 128.00   0.50    0.05    --  103.25 125.00  60.00   90
 32  ω    134.00 167.00   0.50    0.05    --  103.25  15.00 -90.00   66
 33  ω     98.00 123.00   0.50    0.05    --  103.25  15.00-120.00   50
 34  ω     31.00 100.00   0.50    0.05    --  103.25 -94.00 -90.00  138
 35  ω     81.00 107.00   0.50    0.05    --  103.25-125.00  90.00   52
 36  ω     37.00  67.00   0.50    0.05    --  103.25 -61.00   0.00   60
 37  ω     90.00 128.00   0.50    0.05    --  103.25  15.00 -90.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1144843000
_diffrn_orient_matrix_UB_12      0.1643297000
_diffrn_orient_matrix_UB_13      -0.0136822000
_diffrn_orient_matrix_UB_21      -0.1200988000
_diffrn_orient_matrix_UB_22      -0.0759277000
_diffrn_orient_matrix_UB_23      -0.0505306000
_diffrn_orient_matrix_UB_31      -0.1022410000
_diffrn_orient_matrix_UB_32      -0.0287692000
_diffrn_orient_matrix_UB_33      0.1175157000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3243
_reflns_number_total             3261
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0192
_refine_ls_restrained_S_all      1.052
_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)+(0.0236P)²+0.7015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0493
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B), C6(H6A,H6B), C7(H7A,H7B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.27756(2) 0.51513(2) 0.21892(2) 0.01746(6) Uani 1 1 d . . . . .
O3 O 0.59050(18) 0.66390(18) 0.11300(12) 0.0318(3) Uani 1 1 d . . . . .
O1 O 0.1621(2) 0.82450(17) 0.34479(13) 0.0339(3) Uani 1 1 d . . . . .
N1 N 0.42701(19) 0.33887(18) 0.33247(13) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.3556(2) 0.27661(19) 0.13860(13) 0.0228(3) Uani 1 1 d . . . . .
H2 H 0.362363 0.298228 0.057674 0.027 Uiso 1 1 calc R U . . .
N3 N 0.04328(19) 0.38865(19) 0.28582(13) 0.0222(3) Uani 1 1 d . . . . .
O2 O 0.1165(2) 0.7208(2) 0.02763(13) 0.0411(4) Uani 1 1 d . . . . .
C16 C 0.2044(2) 0.7050(2) 0.30088(15) 0.0236(4) Uani 1 1 d . . . . .
C14 C 0.4739(2) 0.6051(2) 0.15376(15) 0.0225(4) Uani 1 1 d . . . . .
C9 C 0.5303(2) 0.2122(2) 0.28391(16) 0.0218(4) Uani 1 1 d . . . . .
C15 C 0.1722(2) 0.6425(2) 0.10102(16) 0.0259(4) Uani 1 1 d . . . . .
C8 C 0.5286(2) 0.2056(2) 0.16126(16) 0.0241(4) Uani 1 1 d . . . . .
H8 H 0.604057 0.275289 0.120266 0.029 Uiso 1 1 calc R U . . .
C12 C 0.0399(3) 0.3055(3) 0.39849(17) 0.0301(4) Uani 1 1 d . . . . .
H12A H 0.140814 0.226175 0.399182 0.045 Uiso 1 1 calc R U . . .
H12B H -0.057262 0.255548 0.417537 0.045 Uiso 1 1 calc R U . . .
H12C H 0.033770 0.380937 0.451905 0.045 Uiso 1 1 calc R U . . .
C1 C 0.4303(2) 0.3568(2) 0.43973(15) 0.0231(4) Uani 1 1 d . . . . .
H1 H 0.358742 0.443146 0.473597 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6372(2) 0.0987(2) 0.34139(18) 0.0277(4) Uani 1 1 d . . . . .
C2 C 0.5357(3) 0.2521(3) 0.50178(17) 0.0298(4) Uani 1 1 d . . . . .
H2A H 0.536968 0.268788 0.575342 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0547(3) 0.2725(3) 0.20277(18) 0.0301(4) Uani 1 1 d . . . . .
H11A H 0.026143 0.329037 0.133844 0.036 Uiso 1 1 calc R U . . .
H11B H -0.026501 0.203694 0.230651 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2297(3) 0.1725(2) 0.17938(18) 0.0293(4) Uani 1 1 d . . . . .
H10A H 0.256176 0.110352 0.247047 0.035 Uiso 1 1 calc R U . . .
H10B H 0.234250 0.099495 0.123569 0.035 Uiso 1 1 calc R U . . .
C13 C -0.1189(3) 0.5030(3) 0.2873(2) 0.0347(5) Uani 1 1 d . . . . .
H13A H -0.127040 0.581181 0.339109 0.052 Uiso 1 1 calc R U . . .
H13B H -0.211313 0.447118 0.309867 0.052 Uiso 1 1 calc R U . . .
H13C H -0.123527 0.554667 0.213987 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6389(3) 0.1223(3) 0.45189(19) 0.0330(5) Uani 1 1 d . . . . .
H3 H 0.710078 0.050047 0.492293 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7687(3) -0.0253(3) 0.1589(2) 0.0378(5) Uani 1 1 d . . . . .
H6A H 0.817073 -0.127515 0.128817 0.045 Uiso 1 1 calc R U . . .
H6B H 0.846352 0.046706 0.130278 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5996(3) 0.0400(3) 0.1216(2) 0.0363(5) Uani 1 1 d . . . . .
H7A H 0.614614 0.044799 0.040758 0.044 Uiso 1 1 calc R U . . .
H7B H 0.520725 -0.030118 0.152107 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7459(3) -0.0446(3) 0.2855(2) 0.0386(5) Uani 1 1 d . . . . .
H5A H 0.694809 -0.137008 0.312035 0.046 Uiso 1 1 calc R U . . .
H5B H 0.856274 -0.064368 0.307443 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.2706(15) . ?
Mo1 N2 2.2952(15) . ?
Mo1 N3 2.3677(15) . ?
Mo1 C16 1.9432(19) . ?
Mo1 C14 1.9263(19) . ?
Mo1 C15 1.941(2) . ?
O3 C14 1.174(2) . ?
O1 C16 1.172(2) . ?
N1 C9 1.354(2) . ?
N1 C1 1.345(2) . ?
N2 H2 0.9800 . ?
N2 C8 1.490(2) . ?
N2 C10 1.484(2) . ?
N3 C12 1.478(2) . ?
N3 C11 1.482(2) . ?
N3 C13 1.482(2) . ?
O2 C15 1.168(3) . ?
C9 C8 1.512(3) . ?
C9 C4 1.397(3) . ?
C8 H8 0.9800 . ?
C8 C7 1.522(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C1 H1 0.9300 . ?
C1 C2 1.385(3) . ?
C4 C3 1.393(3) . ?
C4 C5 1.513(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.380(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.507(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C3 H3 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.522(3) . ?
C6 C5 1.519(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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
N1 Mo1 N2 72.07(6) . . ?
N1 Mo1 N3 88.62(5) . . ?
N2 Mo1 N3 76.49(5) . . ?
C16 Mo1 N1 103.95(6) . . ?
C16 Mo1 N2 174.25(7) . . ?
C16 Mo1 N3 99.50(7) . . ?
C14 Mo1 N1 91.52(7) . . ?
C14 Mo1 N2 98.60(7) . . ?
C14 Mo1 N3 174.79(6) . . ?
C14 Mo1 C16 85.52(8) . . ?
C14 Mo1 C15 85.48(8) . . ?
C15 Mo1 N1 169.88(7) . . ?
C15 Mo1 N2 98.79(7) . . ?
C15 Mo1 N3 93.49(7) . . ?
C15 Mo1 C16 85.48(8) . . ?
C9 N1 Mo1 115.97(12) . . ?
C1 N1 Mo1 125.44(12) . . ?
C1 N1 C9 118.39(16) . . ?
Mo1 N2 H2 108.2 . . ?
C8 N2 Mo1 106.64(10) . . ?
C8 N2 H2 108.2 . . ?
C10 N2 Mo1 111.56(11) . . ?
C10 N2 H2 108.2 . . ?
C10 N2 C8 113.78(15) . . ?
C12 N3 Mo1 115.40(11) . . ?
C12 N3 C11 109.71(16) . . ?
C12 N3 C13 107.38(16) . . ?
C11 N3 Mo1 104.47(11) . . ?
C13 N3 Mo1 111.40(12) . . ?
C13 N3 C11 108.29(16) . . ?
O1 C16 Mo1 176.27(16) . . ?
O3 C14 Mo1 178.00(16) . . ?
N1 C9 C8 115.48(16) . . ?
N1 C9 C4 122.56(18) . . ?
C4 C9 C8 121.90(17) . . ?
O2 C15 Mo1 176.68(17) . . ?
N2 C8 C9 108.82(14) . . ?
N2 C8 H8 106.7 . . ?
N2 C8 C7 115.08(16) . . ?
C9 C8 H8 106.7 . . ?
C9 C8 C7 112.41(17) . . ?
C7 C8 H8 106.7 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.70(18) . . ?
C2 C1 H1 118.6 . . ?
C9 C4 C5 121.01(19) . . ?
C3 C4 C9 117.46(19) . . ?
C3 C4 C5 121.53(19) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 C1 118.42(19) . . ?
C3 C2 H2A 120.8 . . ?
N3 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
N3 C11 C10 111.51(15) . . ?
H11A C11 H11B 108.0 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
N2 C10 C11 109.84(16) . . ?
N2 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.44(19) . . ?
C2 C3 H3 119.8 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C5 C6 C7 110.47(18) . . ?
C8 C7 C6 110.02(17) . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C4 C5 C6 113.48(18) . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?

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 N1 C9 C8 -0.95(19) . . . . ?
Mo1 N1 C9 C4 176.26(13) . . . . ?
Mo1 N1 C1 C2 -174.00(14) . . . . ?
Mo1 N2 C8 C9 48.77(16) . . . . ?
Mo1 N2 C8 C7 175.94(14) . . . . ?
Mo1 N2 C10 C11 33.15(19) . . . . ?
Mo1 N3 C11 C10 49.81(18) . . . . ?
N1 C9 C8 N2 -32.8(2) . . . . ?
N1 C9 C8 C7 -161.51(16) . . . . ?
N1 C9 C4 C3 -2.0(3) . . . . ?
N1 C9 C4 C5 177.63(17) . . . . ?
N1 C1 C2 C3 -1.4(3) . . . . ?
N2 C8 C7 C6 -174.75(17) . . . . ?
N3 C11 C10 N2 -58.0(2) . . . . ?
C9 N1 C1 C2 0.6(3) . . . . ?
C9 C8 C7 C6 -49.4(2) . . . . ?
C9 C4 C3 C2 1.1(3) . . . . ?
C9 C4 C5 C6 18.1(3) . . . . ?
C8 N2 C10 C11 153.85(16) . . . . ?
C8 C9 C4 C3 175.03(17) . . . . ?
C8 C9 C4 C5 -5.3(3) . . . . ?
C12 N3 C11 C10 -74.5(2) . . . . ?
C1 N1 C9 C8 -176.04(15) . . . . ?
C1 N1 C9 C4 1.2(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C4 C9 C8 N2 149.93(17) . . . . ?
C4 C9 C8 C7 21.3(2) . . . . ?
C10 N2 C8 C9 -74.64(18) . . . . ?
C10 N2 C8 C7 52.5(2) . . . . ?
C13 N3 C11 C10 168.64(17) . . . . ?
C3 C4 C5 C6 -162.27(19) . . . . ?
C7 C6 C5 C4 -46.6(2) . . . . ?
C5 C4 C3 C2 -178.50(19) . . . . ?
C5 C6 C7 C8 63.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.706
_oxdiff_exptl_absorpt_empirical_full_min 0.744
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mo3
_database_code_depnum_ccdc_archive 'CCDC 2164840'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H29 Mo N3 O4'
_chemical_formula_sum            'C21 H29 Mo N3 O4'
_chemical_formula_weight         483.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Mo N C H O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I 1 a 1'
_space_group_name_Hall           'I -2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   14.5555(2)
_cell_length_b                   10.47576(13)
_cell_length_c                   15.7041(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.6233(17)
_cell_angle_gamma                90
_cell_volume                     2255.48(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7588
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.0380
_cell_measurement_theta_min      3.5390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7902
_diffrn_reflns_point_group_measured_fraction_full 0.806
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.042
_diffrn_reflns_theta_min         5.174
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  23.00   0.50    0.05    --  -47.57  57.00 -33.00  166
  2  ω     49.00  82.00   0.50    0.05    --   47.57  57.00 -33.00   66
  3  ω    -24.00  41.00   0.50    0.05    --   47.57 -57.00-174.00  130
  4  ω   -168.00-123.00   0.50    0.05    --  -99.00 -57.00-174.00   90
  5  ω    -53.00 -26.00   0.50    0.05    --  -99.00  57.00 -33.00   54
  6  ω   -118.00 -85.00   0.50    0.05    --  -99.00 -57.00-174.00   66
  7  ω     31.00  66.00   0.50    0.05    --  103.25 -57.00-174.00   70
  8  ω    128.00 168.00   0.50    0.05    --  103.25  57.00 -33.00   80
  9  ω    -96.00 -54.00   0.50    0.05    --  -47.57 -57.00-174.00   84
 10  ω   -119.00 -94.00   0.50    0.05    --  -47.57-125.00 -60.00   50
 11  ω   -118.00 -74.00   0.50    0.05    --  -47.57-125.00 -30.00   88
 12  ω   -150.00 -83.00   0.50    0.05    --  -99.00-125.00 -60.00  134
 13  ω    -64.00 -27.00   0.50    0.05    --  -99.00  61.00  60.00   74
 14  ω    -67.00 -28.00   0.50    0.05    --  -99.00  61.00 120.00   78
 15  ω    -68.00 -38.00   0.50    0.05    --  -99.00  61.00 150.00   60
 16  ω    -54.00 -26.00   0.50    0.05    --  -99.00  61.00 -60.00   56
 17  ω    144.00 169.00   0.50    0.05    --  103.25  30.00 -90.00   50
 18  ω    104.00 136.00   0.50    0.05    --  103.25  30.00 -90.00   64
 19  ω    111.00 169.00   0.50    0.05    --  103.25  45.00  60.00  116
 20  ω     45.00  73.00   0.50    0.05    --  103.25 -61.00-150.00   56
 21  ω     33.00  67.00   0.50    0.05    --  103.25 -61.00 -60.00   68
 22  ω     42.00  67.00   0.50    0.05    --  103.25 -61.00  30.00   50
 23  ω     39.00  69.00   0.50    0.05    --  103.25 -61.00-120.00   60
 24  ω     39.00  65.00   0.50    0.05    --  103.25 -61.00 -30.00   52
 25  ω     87.00 165.00   0.50    0.05    --  103.25  61.00   0.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1084603000
_diffrn_orient_matrix_UB_12      0.0250407000
_diffrn_orient_matrix_UB_13      -0.0531605000
_diffrn_orient_matrix_UB_21      -0.0040446000
_diffrn_orient_matrix_UB_22      0.0976695000
_diffrn_orient_matrix_UB_23      0.0720505000
_diffrn_orient_matrix_UB_31      0.0290645000
_diffrn_orient_matrix_UB_32      0.1070397000
_diffrn_orient_matrix_UB_33      -0.0532045000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.580
_reflns_Friedel_fraction_full    0.613
_reflns_Friedel_fraction_max     0.558
_reflns_number_gt                3522
_reflns_number_total             3542
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1278 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(5)
_refine_ls_extinction_coef       0.00120(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.072
_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)+(0.0314P)²+1.2099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0504
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C8(H8), C12(H12), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C6(H6A,H6B), C7(H7A,H7B), C11(H11A,H11B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C2(H2A)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C13(H13A,H13B,
 H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.37224(2) 0.64449(2) 0.39789(2) 0.02200(9) Uani 1 1 d . . . . .
O2 O 0.1998(2) 0.4828(3) 0.4261(2) 0.0460(7) Uani 1 1 d . . . . .
O3 O 0.20504(19) 0.7499(3) 0.23257(18) 0.0427(6) Uani 1 1 d . . . . .
O4 O 0.4977(3) 0.8649(3) 0.3516(3) 0.0516(8) Uani 1 1 d . . . . .
N2 N 0.49615(18) 0.5262(2) 0.49933(16) 0.0227(5) Uani 1 1 d . . . . .
H2 H 0.558537 0.559479 0.497906 0.027 Uiso 1 1 calc R U . . .
C21 C 0.4582(3) 0.7801(3) 0.3703(2) 0.0333(7) Uani 1 1 d . . . . .
C18 C 0.3417(3) 0.7712(4) 0.4773(3) 0.0361(8) Uani 1 1 d . . . . .
N1 N 0.42082(18) 0.4979(2) 0.31812(18) 0.0222(5) Uani 1 1 d . . . . .
C4 C 0.5058(2) 0.3004(3) 0.3208(2) 0.0299(7) Uani 1 1 d . . . . .
C10 C 0.4975(2) 0.5329(3) 0.5944(2) 0.0312(7) Uani 1 1 d . . . . .
H10A H 0.531668 0.459217 0.627666 0.037 Uiso 1 1 calc R U . . .
H10B H 0.431094 0.530868 0.595169 0.037 Uiso 1 1 calc R U . . .
C1 C 0.4050(2) 0.5079(3) 0.2289(2) 0.0276(6) Uani 1 1 d . . . . .
H1 H 0.371075 0.578392 0.197884 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5528(3) 0.1732(4) 0.4643(3) 0.0426(9) Uani 1 1 d . . . . .
H6A H 0.600977 0.112626 0.499623 0.051 Uiso 1 1 calc R U . . .
H6B H 0.488627 0.140249 0.458097 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4873(3) 0.3131(4) 0.2282(3) 0.0340(7) Uani 1 1 d . . . . .
H3 H 0.508953 0.250510 0.197446 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5679(3) 0.3016(4) 0.5129(3) 0.0361(8) Uani 1 1 d . . . . .
H7A H 0.629892 0.337819 0.514911 0.043 Uiso 1 1 calc R U . . .
H7B H 0.569301 0.289494 0.574610 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4853(2) 0.3929(3) 0.4637(2) 0.0257(6) Uani 1 1 d . . . . .
H8 H 0.425268 0.358358 0.469805 0.031 Uiso 1 1 calc R U . . .
O1 O 0.3232(3) 0.8466(3) 0.5221(2) 0.0567(9) Uani 1 1 d . . . . .
C11 C 0.5473(3) 0.6539(3) 0.6400(3) 0.0330(8) Uani 1 1 d . . . . .
H11A H 0.514962 0.727168 0.604903 0.040 Uiso 1 1 calc R U . . .
H11B H 0.541128 0.660437 0.699491 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2669(2) 0.7134(3) 0.2949(2) 0.0293(7) Uani 1 1 d . . . . .
C12 C 0.6922(3) 0.7844(3) 0.6482(3) 0.0369(8) Uani 1 1 d . . . . .
H12 H 0.762074 0.778407 0.682604 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7108(3) 0.5718(5) 0.7206(3) 0.0507(11) Uani 1 1 d . . . . .
H15 H 0.671970 0.495142 0.719980 0.061 Uiso 1 1 calc R U . . .
C19 C 0.2664(2) 0.5326(3) 0.4177(2) 0.0292(7) Uani 1 1 d . . . . .
C5 C 0.5622(3) 0.1878(3) 0.3718(3) 0.0382(8) Uani 1 1 d . . . . .
H5A H 0.630524 0.197908 0.378520 0.046 Uiso 1 1 calc R U . . .
H5B H 0.538767 0.110659 0.337140 0.046 Uiso 1 1 calc R U . . .
N3 N 0.6501(2) 0.6564(3) 0.6492(2) 0.0281(6) Uani 1 1 d . . . . .
C16 C 0.7991(3) 0.5293(5) 0.6963(5) 0.0665(16) Uani 1 1 d . . . . .
H16A H 0.777494 0.486348 0.638952 0.100 Uiso 1 1 calc R U . . .
H16B H 0.838242 0.472167 0.741903 0.100 Uiso 1 1 calc R U . . .
H16C H 0.837209 0.602603 0.692658 0.100 Uiso 1 1 calc R U . . .
C9 C 0.4712(2) 0.3962(3) 0.3637(2) 0.0233(6) Uani 1 1 d . . . . .
C2 C 0.4371(3) 0.4176(3) 0.1817(2) 0.0327(7) Uani 1 1 d . . . . .
H2A H 0.425326 0.426705 0.120041 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7404(5) 0.6266(9) 0.8162(4) 0.095(3) Uani 1 1 d . . . . .
H17A H 0.786102 0.694936 0.822199 0.142 Uiso 1 1 calc R U . . .
H17B H 0.770028 0.560866 0.859264 0.142 Uiso 1 1 calc R U . . .
H17C H 0.683613 0.658573 0.827322 0.142 Uiso 1 1 calc R U . . .
C14 C 0.6514(4) 0.8906(6) 0.6902(6) 0.096(3) Uani 1 1 d . . . . .
H14A H 0.588525 0.915385 0.649309 0.144 Uiso 1 1 calc R U . . .
H14B H 0.694666 0.962542 0.702070 0.144 Uiso 1 1 calc R U . . .
H14C H 0.644945 0.861138 0.745798 0.144 Uiso 1 1 calc R U . . .
C13 C 0.6831(5) 0.8206(6) 0.5524(4) 0.0736(18) Uani 1 1 d . . . . .
H13A H 0.711230 0.754723 0.526480 0.110 Uiso 1 1 calc R U . . .
H13B H 0.716907 0.899524 0.552957 0.110 Uiso 1 1 calc R U . . .
H13C H 0.615504 0.830682 0.517017 0.110 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 2.323(2) . ?
Mo1 C21 2.034(4) . ?
Mo1 C18 1.971(4) . ?
Mo1 N1 2.241(3) . ?
Mo1 C20 1.955(3) . ?
Mo1 C19 2.041(4) . ?
O2 C19 1.146(5) . ?
O3 C20 1.150(4) . ?
O4 C21 1.148(5) . ?
N2 H2 0.9800 . ?
N2 C10 1.489(4) . ?
N2 C8 1.492(4) . ?
C18 O1 1.149(5) . ?
N1 C1 1.346(4) . ?
N1 C9 1.354(4) . ?
C4 C3 1.392(5) . ?
C4 C5 1.506(5) . ?
C4 C9 1.394(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.516(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.526(6) . ?
C6 C5 1.511(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.381(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.528(4) . ?
C8 H8 0.9800 . ?
C8 C9 1.514(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N3 1.455(5) . ?
C12 H12 0.9800 . ?
C12 N3 1.477(5) . ?
C12 C14 1.513(7) . ?
C12 C13 1.513(7) . ?
C15 H15 0.9800 . ?
C15 N3 1.469(5) . ?
C15 C16 1.526(7) . ?
C15 C17 1.528(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C2 H2A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
C21 Mo1 N2 97.29(12) . . ?
C21 Mo1 N1 91.56(12) . . ?
C21 Mo1 C19 169.60(14) . . ?
C18 Mo1 N2 102.32(13) . . ?
C18 Mo1 C21 87.14(16) . . ?
C18 Mo1 N1 174.50(13) . . ?
C18 Mo1 C19 87.01(15) . . ?
N1 Mo1 N2 72.53(9) . . ?
C20 Mo1 N2 167.66(11) . . ?
C20 Mo1 C21 86.21(14) . . ?
C20 Mo1 C18 89.64(15) . . ?
C20 Mo1 N1 95.61(12) . . ?
C20 Mo1 C19 85.16(14) . . ?
C19 Mo1 N2 92.36(11) . . ?
C19 Mo1 N1 95.05(11) . . ?
Mo1 N2 H2 107.8 . . ?
C10 N2 Mo1 114.09(19) . . ?
C10 N2 H2 107.8 . . ?
C10 N2 C8 112.6(2) . . ?
C8 N2 Mo1 106.37(17) . . ?
C8 N2 H2 107.8 . . ?
O4 C21 Mo1 172.4(3) . . ?
O1 C18 Mo1 178.7(4) . . ?
C1 N1 Mo1 123.6(2) . . ?
C1 N1 C9 119.0(3) . . ?
C9 N1 Mo1 117.4(2) . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 C9 117.5(3) . . ?
C9 C4 C5 121.8(3) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 C11 110.8(3) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(3) . . ?
C2 C1 H1 118.8 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C5 C6 C7 110.4(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C6 C7 C8 110.0(3) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N2 C8 C7 115.5(3) . . ?
N2 C8 H8 107.1 . . ?
N2 C8 C9 109.2(2) . . ?
C7 C8 H8 107.1 . . ?
C9 C8 C7 110.4(3) . . ?
C9 C8 H8 107.1 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N3 C11 C10 112.0(3) . . ?
N3 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
O3 C20 Mo1 177.5(3) . . ?
N3 C12 H12 107.0 . . ?
N3 C12 C14 115.9(4) . . ?
N3 C12 C13 109.9(3) . . ?
C14 C12 H12 107.0 . . ?
C13 C12 H12 107.0 . . ?
C13 C12 C14 109.4(5) . . ?
N3 C15 H15 106.8 . . ?
N3 C15 C16 109.0(4) . . ?
N3 C15 C17 115.0(5) . . ?
C16 C15 H15 106.8 . . ?
C16 C15 C17 111.9(5) . . ?
C17 C15 H15 106.8 . . ?
O2 C19 Mo1 171.6(3) . . ?
C4 C5 C6 112.5(3) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C11 N3 C12 115.6(3) . . ?
C11 N3 C15 113.5(3) . . ?
C15 N3 C12 114.3(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C9 C4 122.0(3) . . ?
N1 C9 C8 115.3(3) . . ?
C4 C9 C8 122.7(3) . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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 N2 C10 C11 -81.3(3) . . . . ?
Mo1 N2 C8 C7 171.9(2) . . . . ?
Mo1 N2 C8 C9 46.9(3) . . . . ?
Mo1 N1 C1 C2 178.8(2) . . . . ?
Mo1 N1 C9 C4 -179.2(2) . . . . ?
Mo1 N1 C9 C8 1.9(3) . . . . ?
N2 C10 C11 N3 -64.9(4) . . . . ?
N2 C8 C9 N1 -34.0(4) . . . . ?
N2 C8 C9 C4 147.1(3) . . . . ?
N1 C1 C2 C3 0.1(5) . . . . ?
C4 C3 C2 C1 -0.7(5) . . . . ?
C10 N2 C8 C7 -62.4(4) . . . . ?
C10 N2 C8 C9 172.5(3) . . . . ?
C10 C11 N3 C12 150.4(3) . . . . ?
C10 C11 N3 C15 -74.7(4) . . . . ?
C1 N1 C9 C4 -1.0(5) . . . . ?
C1 N1 C9 C8 -179.9(3) . . . . ?
C6 C7 C8 N2 -174.4(3) . . . . ?
C6 C7 C8 C9 -50.0(4) . . . . ?
C3 C4 C5 C6 -165.4(4) . . . . ?
C3 C4 C9 N1 0.4(5) . . . . ?
C3 C4 C9 C8 179.2(3) . . . . ?
C7 C6 C5 C4 -46.5(5) . . . . ?
C7 C8 C9 N1 -162.0(3) . . . . ?
C7 C8 C9 C4 19.1(4) . . . . ?
C8 N2 C10 C11 157.3(3) . . . . ?
C5 C4 C3 C2 -178.8(3) . . . . ?
C5 C4 C9 N1 179.7(3) . . . . ?
C5 C4 C9 C8 -1.5(5) . . . . ?
C5 C6 C7 C8 65.9(4) . . . . ?
C16 C15 N3 C11 152.0(4) . . . . ?
C16 C15 N3 C12 -72.5(5) . . . . ?
C9 N1 C1 C2 0.8(5) . . . . ?
C9 C4 C3 C2 0.5(5) . . . . ?
C9 C4 C5 C6 15.3(5) . . . . ?
C17 C15 N3 C11 -81.5(5) . . . . ?
C17 C15 N3 C12 54.1(5) . . . . ?
C14 C12 N3 C11 33.7(6) . . . . ?
C14 C12 N3 C15 -100.8(5) . . . . ?
C13 C12 N3 C11 -91.0(5) . . . . ?
C13 C12 N3 C15 134.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.589
_oxdiff_exptl_absorpt_empirical_full_min 0.786
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mo6
_database_code_depnum_ccdc_archive 'CCDC 2164841'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H34 Br Mo N3 O2'
_chemical_formula_sum            'C22 H35 Br Mo N3 O2'
_chemical_formula_weight         549.38
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Mo N C H O Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.78177(12)
_cell_length_b                   8.83757(7)
_cell_length_c                   19.27005(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.1502(9)
_cell_angle_gamma                90
_cell_volume                     2323.33(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13454
_cell_measurement_temperature    169.99(13)
_cell_measurement_theta_max      74.9280
_cell_measurement_theta_min      3.2360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17413
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.227
_diffrn_reflns_theta_min         3.239
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -37.00   0.50    0.05    --  -47.57 -45.00-168.00  164
  2  ω    -47.00  24.00   0.50    0.05    --  -47.57  45.00 -18.00  142
  3  ω     42.00  91.00   0.50    0.05    --   47.57  45.00 -18.00   98
  4  ω    -13.00  49.00   0.50    0.05    --   47.57 -45.00-168.00  124
  5  ω   -147.00-120.00   0.50    0.05    --  -99.00 -45.00-168.00   54
  6  ω     92.00 169.00   0.50    0.05    --  103.25  45.00 -18.00  154
  7  ω   -115.00 -84.00   0.50    0.05    --  -47.57-125.00 -30.00   62
  8  ω   -118.00 -81.00   0.50    0.05    --  -47.57-125.00 -60.00   74
  9  ω    -64.00 -27.00   0.50    0.05    --  -99.00  61.00  90.00   74
 10  ω    -62.00 -26.00   0.50    0.05    --  -99.00  61.00   0.00   72
 11  ω    -68.00 -28.00   0.50    0.05    --  -99.00  61.00 150.00   80
 12  ω    -60.00 -27.00   0.50    0.05    --  -99.00  61.00 -90.00   66
 13  ω   -165.00-140.00   0.50    0.05    --  -99.00 -45.00 -90.00   50
 14  ω    -68.00 -29.00   0.50    0.05    --  -99.00  61.00 -30.00   78
 15  ω   -131.00-105.00   0.50    0.05    --  -99.00 -45.00 -90.00   52
 16  ω    -61.00 -32.00   0.50    0.05    --  -99.00  61.00 120.00   58
 17  ω   -167.00-141.00   0.50    0.05    --  -99.00-125.00 -30.00   52
 18  ω   -125.00-100.00   0.50    0.05    --  -99.00-125.00 -30.00   50
 19  ω    137.00 169.00   0.50    0.05    --  103.25  45.00 -90.00   64
 20  ω     32.00  63.00   0.50    0.05    --  103.25 -61.00 -30.00   62
 21  ω     32.00  75.00   0.50    0.05    --  103.25 -61.00-180.00   86
 22  ω     35.00  61.00   0.50    0.05    --  103.25 -61.00 120.00   52
 23  ω     88.00 168.00   0.50    0.05    --  103.25  61.00  30.00  160
 24  ω     42.00  67.00   0.50    0.05    --  103.25 -61.00  30.00   50
 25  ω     84.00 165.00   0.50    0.05    --  103.25  77.00-120.00  162
 26  ω     32.00  74.00   0.50    0.05    --  103.25 -61.00   0.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0612182000
_diffrn_orient_matrix_UB_12      0.0058905000
_diffrn_orient_matrix_UB_13      0.0733026000
_diffrn_orient_matrix_UB_21      0.0773934000
_diffrn_orient_matrix_UB_22      0.0978816000
_diffrn_orient_matrix_UB_23      -0.0292813000
_diffrn_orient_matrix_UB_31      -0.0549722000
_diffrn_orient_matrix_UB_32      0.1440884000
_diffrn_orient_matrix_UB_33      0.0169950000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4408
_reflns_number_total             4623
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.057
_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)+(0.0458P)²+2.7886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C8(H8), C12(H12), C21(H21), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B), C7(H7A,H7B), C22(H22A,H22B), C5(H5A,H5B),
 C20(H20A,H20B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C2(H2A)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C13(H13A,H13B,
 H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.26521(2) 0.36424(2) 0.50747(2) 0.01928(8) Uani 1 1 d . . . . .
Br1 Br 0.09464(2) 0.43774(3) 0.42674(2) 0.03044(9) Uani 1 1 d . . . . .
N1 N 0.18507(15) 0.1472(2) 0.52989(11) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.16796(15) 0.4171(2) 0.59059(11) 0.0197(4) Uani 1 1 d . . . . .
H2 H 0.102289 0.428173 0.563962 0.024 Uiso 1 1 calc R U . . .
O1 O 0.35521(17) 0.6877(2) 0.50589(11) 0.0397(5) Uani 1 1 d . . . . .
N3 N 0.28936(15) 0.7099(2) 0.71829(11) 0.0216(4) Uani 1 1 d . . . . .
O2 O 0.45079(15) 0.3398(3) 0.61754(12) 0.0409(5) Uani 1 1 d . . . . .
C4 C 0.08897(17) 0.0206(3) 0.60733(14) 0.0231(5) Uani 1 1 d . . . . .
C9 C 0.14255(17) 0.1448(3) 0.58912(13) 0.0201(5) Uani 1 1 d . . . . .
C11 C 0.27035(19) 0.5582(3) 0.68977(13) 0.0235(5) Uani 1 1 d . . . . .
H11A H 0.256495 0.490277 0.726665 0.028 Uiso 1 1 calc R U . . .
H11B H 0.327936 0.520935 0.671533 0.028 Uiso 1 1 calc R U . . .
C8 C 0.15970(18) 0.2828(3) 0.63549(12) 0.0209(5) Uani 1 1 d . . . . .
H8 H 0.223266 0.269444 0.664826 0.025 Uiso 1 1 calc R U . . .
C10 C 0.18360(18) 0.5611(3) 0.63147(13) 0.0213(5) Uani 1 1 d . . . . .
H10A H 0.124748 0.583385 0.651823 0.026 Uiso 1 1 calc R U . . .
H10B H 0.193101 0.642644 0.599437 0.026 Uiso 1 1 calc R U . . .
C3 C 0.07906(18) -0.1036(3) 0.56292(15) 0.0260(5) Uani 1 1 d . . . . .
H3 H 0.042977 -0.187315 0.573507 0.031 Uiso 1 1 calc R U . . .
C12 C 0.31162(19) 0.7163(3) 0.79536(13) 0.0256(5) Uani 1 1 d . . . . .
H12 H 0.342107 0.814862 0.807354 0.031 Uiso 1 1 calc R U . . .
C1 C 0.17482(19) 0.0249(3) 0.48829(14) 0.0264(5) Uani 1 1 d . . . . .
H1 H 0.203939 0.025711 0.447605 0.032 Uiso 1 1 calc R U . . .
C7 C 0.0823(2) 0.2949(3) 0.68467(14) 0.0267(5) Uani 1 1 d . . . . .
H7A H 0.099131 0.376629 0.717783 0.032 Uiso 1 1 calc R U . . .
H7B H 0.018984 0.317355 0.657776 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3803(2) 0.3430(3) 0.57784(15) 0.0284(6) Uani 1 1 d . . . . .
C19 C 0.3196(2) 0.5685(3) 0.50535(14) 0.0275(6) Uani 1 1 d . . . . .
C2 C 0.1230(2) -0.1022(3) 0.50299(15) 0.0285(6) Uani 1 1 d . . . . .
H2A H 0.117943 -0.185257 0.473038 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3134(2) 0.2616(3) 0.41405(15) 0.0325(6) Uani 1 1 d . . . . .
H21 H 0.269764 0.199840 0.380833 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3767(2) 0.1973(3) 0.47105(16) 0.0341(6) Uani 1 1 d . . . . .
H22A H 0.444758 0.228977 0.477010 0.041 Uiso 1 1 calc R U . . .
H22B H 0.367645 0.090805 0.480580 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3546(2) 0.7988(3) 0.67930(14) 0.0284(6) Uani 1 1 d . . . . .
H15 H 0.330269 0.784394 0.629442 0.034 Uiso 1 1 calc R U . . .
C5 C 0.0422(2) 0.0187(3) 0.67357(15) 0.0325(6) Uani 1 1 d . . . . .
H5A H 0.056698 -0.077236 0.697230 0.039 Uiso 1 1 calc R U . . .
H5B H -0.028358 0.025622 0.661093 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3813(2) 0.5961(4) 0.83032(16) 0.0370(7) Uani 1 1 d . . . . .
H14A H 0.349776 0.499049 0.825615 0.056 Uiso 1 1 calc R U . . .
H14B H 0.398457 0.619872 0.879131 0.056 Uiso 1 1 calc R U . . .
H14C H 0.439483 0.593712 0.808253 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3456(2) 0.9678(3) 0.69378(18) 0.0371(7) Uani 1 1 d . . . . .
H16A H 0.277965 0.993093 0.694290 0.056 Uiso 1 1 calc R U . . .
H16B H 0.370531 1.024757 0.657711 0.056 Uiso 1 1 calc R U . . .
H16C H 0.382667 0.991885 0.738423 0.056 Uiso 1 1 calc R U . . .
C20 C 0.3275(2) 0.4174(4) 0.40359(15) 0.0350(7) Uani 1 1 d . . . . .
H20A H 0.283565 0.466025 0.366462 0.042 Uiso 1 1 calc R U . . .
H20B H 0.394672 0.453027 0.407896 0.042 Uiso 1 1 calc R U . . .
C6 C 0.0767(2) 0.1465(3) 0.72410(15) 0.0318(6) Uani 1 1 d . . . . .
H6A H 0.140806 0.122034 0.749245 0.038 Uiso 1 1 calc R U . . .
H6B H 0.031581 0.157402 0.758109 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4625(2) 0.7510(4) 0.68945(18) 0.0389(7) Uani 1 1 d . . . . .
H17A H 0.492967 0.780240 0.735404 0.058 Uiso 1 1 calc R U . . .
H17B H 0.495399 0.799611 0.654802 0.058 Uiso 1 1 calc R U . . .
H17C H 0.466791 0.643221 0.684520 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2156(2) 0.7129(4) 0.82605(18) 0.0438(8) Uani 1 1 d . . . . .
H13A H 0.175015 0.796005 0.807642 0.066 Uiso 1 1 calc R U . . .
H13B H 0.229093 0.721153 0.876165 0.066 Uiso 1 1 calc R U . . .
H13C H 0.182142 0.619338 0.813672 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Br1 2.7077(3) . ?
Mo1 N1 2.285(2) . ?
Mo1 N2 2.278(2) . ?
Mo1 C18 1.944(3) . ?
Mo1 C19 1.957(3) . ?
Mo1 C21 2.201(3) . ?
Mo1 C22 2.310(3) . ?
Mo1 C20 2.335(3) . ?
N1 C9 1.355(3) . ?
N1 C1 1.341(3) . ?
N2 H2 0.9800 . ?
N2 C8 1.483(3) . ?
N2 C10 1.496(3) . ?
O1 C19 1.162(4) . ?
N3 C11 1.458(3) . ?
N3 C12 1.474(3) . ?
N3 C15 1.477(3) . ?
O2 C18 1.149(4) . ?
C4 C9 1.395(3) . ?
C4 C3 1.387(4) . ?
C4 C5 1.509(4) . ?
C9 C8 1.510(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.520(3) . ?
C8 H8 0.9800 . ?
C8 C7 1.528(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C2 1.378(4) . ?
C12 H12 0.9800 . ?
C12 C14 1.523(4) . ?
C12 C13 1.525(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.523(4) . ?
C2 H2A 0.9300 . ?
C21 H21 0.9800 . ?
C21 C22 1.421(4) . ?
C21 C20 1.409(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C16 1.528(4) . ?
C15 C17 1.531(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.522(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
N1 Mo1 Br1 84.63(5) . . ?
N1 Mo1 C22 83.18(9) . . ?
N1 Mo1 C20 125.26(9) . . ?
N2 Mo1 Br1 78.77(5) . . ?
N2 Mo1 N1 71.99(7) . . ?
N2 Mo1 C22 145.85(9) . . ?
N2 Mo1 C20 152.39(10) . . ?
C18 Mo1 Br1 168.49(8) . . ?
C18 Mo1 N1 98.94(10) . . ?
C18 Mo1 N2 91.87(10) . . ?
C18 Mo1 C19 80.03(11) . . ?
C18 Mo1 C21 102.68(12) . . ?
C18 Mo1 C22 68.79(11) . . ?
C18 Mo1 C20 104.75(12) . . ?
C19 Mo1 Br1 94.04(8) . . ?
C19 Mo1 N1 167.15(9) . . ?
C19 Mo1 N2 95.20(9) . . ?
C19 Mo1 C21 101.67(11) . . ?
C19 Mo1 C22 108.05(11) . . ?
C19 Mo1 C20 66.94(11) . . ?
C21 Mo1 Br1 88.12(8) . . ?
C21 Mo1 N1 91.07(9) . . ?
C21 Mo1 N2 159.32(9) . . ?
C21 Mo1 C22 36.61(11) . . ?
C21 Mo1 C20 36.04(11) . . ?
C22 Mo1 Br1 122.64(8) . . ?
C22 Mo1 C20 61.75(11) . . ?
C20 Mo1 Br1 81.61(8) . . ?
C9 N1 Mo1 116.78(16) . . ?
C1 N1 Mo1 125.18(17) . . ?
C1 N1 C9 118.0(2) . . ?
Mo1 N2 H2 104.1 . . ?
C8 N2 Mo1 110.35(14) . . ?
C8 N2 H2 104.1 . . ?
C8 N2 C10 113.02(19) . . ?
C10 N2 Mo1 119.30(15) . . ?
C10 N2 H2 104.1 . . ?
C11 N3 C12 114.6(2) . . ?
C11 N3 C15 112.8(2) . . ?
C12 N3 C15 115.9(2) . . ?
C9 C4 C5 121.7(2) . . ?
C3 C4 C9 118.5(2) . . ?
C3 C4 C5 119.8(2) . . ?
N1 C9 C4 122.1(2) . . ?
N1 C9 C8 115.8(2) . . ?
C4 C9 C8 122.0(2) . . ?
N3 C11 H11A 109.6 . . ?
N3 C11 H11B 109.6 . . ?
N3 C11 C10 110.1(2) . . ?
H11A C11 H11B 108.2 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
N2 C8 C9 108.64(19) . . ?
N2 C8 H8 107.2 . . ?
N2 C8 C7 115.1(2) . . ?
C9 C8 H8 107.2 . . ?
C9 C8 C7 111.0(2) . . ?
C7 C8 H8 107.2 . . ?
N2 C10 C11 114.5(2) . . ?
N2 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
N3 C12 H12 107.0 . . ?
N3 C12 C14 116.5(2) . . ?
N3 C12 C13 108.8(2) . . ?
C14 C12 H12 107.0 . . ?
C14 C12 C13 110.0(3) . . ?
C13 C12 H12 107.0 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(2) . . ?
C2 C1 H1 118.4 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C6 C7 C8 109.8(2) . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
O2 C18 Mo1 175.1(3) . . ?
O1 C19 Mo1 177.2(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
Mo1 C21 H21 122.3 . . ?
C22 C21 Mo1 75.87(15) . . ?
C22 C21 H21 122.3 . . ?
C20 C21 Mo1 77.17(16) . . ?
C20 C21 H21 122.3 . . ?
C20 C21 C22 114.8(3) . . ?
Mo1 C22 H22A 116.9 . . ?
Mo1 C22 H22B 116.9 . . ?
C21 C22 Mo1 67.52(15) . . ?
C21 C22 H22A 116.9 . . ?
C21 C22 H22B 116.9 . . ?
H22A C22 H22B 114.0 . . ?
N3 C15 H15 106.3 . . ?
N3 C15 C16 110.9(2) . . ?
N3 C15 C17 116.0(2) . . ?
C16 C15 H15 106.3 . . ?
C16 C15 C17 110.4(2) . . ?
C17 C15 H15 106.3 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C4 C5 C6 113.6(2) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Mo1 C20 H20A 117.0 . . ?
Mo1 C20 H20B 117.0 . . ?
C21 C20 Mo1 66.80(14) . . ?
C21 C20 H20A 117.0 . . ?
C21 C20 H20B 117.0 . . ?
H20A C20 H20B 114.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 C7 110.7(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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 N1 C9 C4 177.95(18) . . . . ?
Mo1 N1 C9 C8 -4.1(3) . . . . ?
Mo1 N1 C1 C2 -177.9(2) . . . . ?
Mo1 N2 C8 C9 -44.4(2) . . . . ?
Mo1 N2 C8 C7 -169.63(17) . . . . ?
Mo1 N2 C10 C11 -77.9(2) . . . . ?
N1 C9 C8 N2 32.2(3) . . . . ?
N1 C9 C8 C7 159.8(2) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N2 C8 C7 C6 176.3(2) . . . . ?
N3 C11 C10 N2 170.38(19) . . . . ?
C4 C9 C8 N2 -149.8(2) . . . . ?
C4 C9 C8 C7 -22.3(3) . . . . ?
C4 C3 C2 C1 -1.0(4) . . . . ?
C4 C5 C6 C7 42.6(3) . . . . ?
C9 N1 C1 C2 0.1(4) . . . . ?
C9 C4 C3 C2 0.9(4) . . . . ?
C9 C4 C5 C6 -12.1(4) . . . . ?
C9 C8 C7 C6 52.4(3) . . . . ?
C11 N3 C12 C14 43.3(3) . . . . ?
C11 N3 C12 C13 -81.6(3) . . . . ?
C11 N3 C15 C16 161.0(2) . . . . ?
C11 N3 C15 C17 -72.0(3) . . . . ?
C8 N2 C10 C11 54.3(3) . . . . ?
C8 C7 C6 C5 -64.0(3) . . . . ?
C10 N2 C8 C9 179.12(19) . . . . ?
C10 N2 C8 C7 53.9(3) . . . . ?
C3 C4 C9 N1 -0.2(4) . . . . ?
C3 C4 C9 C8 -178.1(2) . . . . ?
C3 C4 C5 C6 167.8(2) . . . . ?
C12 N3 C11 C10 137.6(2) . . . . ?
C12 N3 C15 C16 -64.1(3) . . . . ?
C12 N3 C15 C17 62.8(3) . . . . ?
C1 N1 C9 C4 -0.3(4) . . . . ?
C1 N1 C9 C8 177.7(2) . . . . ?
C22 C21 C20 Mo1 -67.6(2) . . . . ?
C15 N3 C11 C10 -87.0(3) . . . . ?
C15 N3 C12 C14 -90.7(3) . . . . ?
C15 N3 C12 C13 144.3(2) . . . . ?
C5 C4 C9 N1 179.7(2) . . . . ?
C5 C4 C9 C8 1.9(4) . . . . ?
C5 C4 C3 C2 -179.1(2) . . . . ?
C20 C21 C22 Mo1 68.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.139
_oxdiff_exptl_absorpt_empirical_full_min 0.680
#==END
