# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_jlw_modad_010
_database_code_depnum_ccdc_archive 'CCDC 1997573'
loop_
_audit_author_name
_audit_author_address
'Nils Boysen'
;Ruhr University Bochum
Germany
;
#Added by publCIF



_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;


_cell_special_details            ?
# publcif _publ_body_element loop end
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Mo(NtBu)2(tBu2DAD)]'
_chemical_name_systematic        
1,4-ditertbutyl-1,4-diazabutadienyl-bis(tertbutylimido)molybdenum(VI)
_chemical_formula_moiety         'C18 H38 Mo N4'
_chemical_formula_sum            'C18 H38 Mo N4'
_chemical_formula_weight         406.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H38 Mo1 N4 '
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'

_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                   10.3048(2)
_cell_length_b                   10.5005(3)
_cell_length_c                   20.7712(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.033(2)
_cell_angle_gamma                90
_cell_volume                     2244.41(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15488
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.7550
_cell_measurement_theta_min      4.2140
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.352
_exptl_absorpt_coefficient_mu    4.800
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -2 1 0.0619
1 -2 -1 0.0764
-1 2 1 0.0738
-5 2 -7 0.0308
5 -2 7 0.0292
-3 -6 5 0.0657
3 6 -5 0.0846
6 2 3 0.0381
0 -5 9 0.0657
3 2 -12 0.1299
-2 -6 -5 0.0636

_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.061
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0017 -1.9974 1.0001 0.0560 0.3037 -0.2969
1.0017 -1.9987 -0.9988 -0.1273 0.2316 -0.2072
-1.0017 1.9987 0.9988 0.1273 -0.2316 0.2072
-5.3737 1.5907 -6.8038 -0.6528 -0.5590 0.5113
5.3016 -1.7187 6.9103 0.6437 0.5513 -0.5308
-2.6745 -5.7226 5.2366 -0.3385 -0.2881 -0.8958
2.6968 5.7179 -5.2109 0.3412 0.2904 0.8940
6.1936 1.6704 3.2040 0.7597 0.6496 0.0294
0.0064 -4.9944 8.9991 0.1197 -0.0754 -0.9816
2.9955 1.9967 -11.9972 -0.2800 0.6604 0.7238
-1.9940 -5.9998 -4.9942 -0.8636 0.1045 -0.5068

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23512
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.761
_diffrn_reflns_theta_min         4.263
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  25.00   0.50    0.25    --  -47.64  75.00  36.00  188
  2  ω   -119.00 -26.00   0.50    0.25    --  -47.64 -75.00 -91.00  186
  3  ω     26.00 119.00   0.50    0.25    --   47.64  75.00  36.00  186
  4  ω    -24.00  70.00   0.50    0.25    --   47.64 -75.00 -91.00  188
  5  ω   -159.00 -64.00   0.50    1.00    --  -86.25 -75.00 -91.00  190
  6  ω    -95.00 -13.00   0.50    1.00    --  -86.25  75.00  36.00  164
  7  ω     35.00 101.00   0.50    1.00    --  107.75 -75.00 -91.00  132
  8  ω     86.00 156.00   0.50    1.00    --  107.75  75.00  36.00  140
  9  ω    -23.00  27.00   0.50    0.25    --  -47.64  19.00 -30.00  100
 10  ω   -118.00 -74.00   0.50    0.25    --  -47.64-125.00 -30.00   88
 11  ω   -116.00 -76.00   0.50    0.25    --  -47.64-125.00  60.00   80
 12  ω    -48.00 -23.00   0.50    1.00    --  -86.25  45.00   0.00   50
 13  ω    -48.00 -23.00   0.50    1.00    --  -86.25  45.00 120.00   50
 14  ω    -48.00 -15.00   0.50    1.00    --  -86.25  45.00-120.00   66
 15  ω     35.00  67.00   0.50    1.00    --  107.75 -61.00  30.00   64
 16  ω     96.00 176.00   0.50    1.00    --  107.75  45.00   0.00  160
 17  ω    117.00 144.00   0.50    1.00    --  107.75  45.00 -30.00   54
 18  ω     38.00  72.00   0.50    1.00    --  107.75 -61.00 150.00   68
 19  ω     37.00  73.00   0.50    1.00    --  107.75 -61.00   0.00   72
 20  ω     36.00  69.00   0.50    1.00    --  107.75 -61.00-180.00   66
 21  ω     37.00 106.00   0.50    1.00    --  107.75-125.00   0.00  138
 22  ω    116.00 165.00   0.50    1.00    --  107.75  45.00-120.00   98
 23  ω     36.00  62.00   0.50    1.00    --  107.75 -61.00  60.00   52
 24  ω     82.00 108.00   0.50    1.00    --  107.75-125.00-150.00   52
 25  ω     67.00 108.00   0.50    1.00    --  107.75 -77.00  30.00   82
 26  ω     38.00  69.00   0.50    1.00    --  107.75-125.00-150.00   62
 27  ω     41.00  73.00   0.50    1.00    --  107.75 -61.00  90.00   64
 28  ω     36.00  62.00   0.50    1.00    --  107.75 -61.00 120.00   52
 29  ω    150.00 178.00   0.50    1.00    --  107.75  45.00 -30.00   56
 30  ω     47.00  72.00   0.50    1.00    --  107.75 -61.00-150.00   50
 31  ω     39.00 105.00   0.50    1.00    --  107.75 -77.00  90.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0746313000
_diffrn_orient_matrix_UB_12      0.0739509000
_diffrn_orient_matrix_UB_13      0.0542845000
_diffrn_orient_matrix_UB_21      0.1296254000
_diffrn_orient_matrix_UB_22      -0.0365571000
_diffrn_orient_matrix_UB_23      -0.0287652000
_diffrn_orient_matrix_UB_31      -0.0063936000
_diffrn_orient_matrix_UB_32      0.1213304000
_diffrn_orient_matrix_UB_33      -0.0417338000
_diffrn_oxdiff_ac4_digest_frames 
;
01b4f2c5f11023e05ce2992840d79204c50313006bb
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4423
_reflns_number_total             4676
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_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, 2015)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+1.9937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C19 \\sim C3-C19A
 with sigma of 0.02
 C3-C17 \\sim C3-C17A
 with sigma of 0.02
 C3-C18 \\sim C3-C18A
 with sigma of 0.02
3. Others
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
4.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C5(H5A,
 H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C17A(H17D,H17E,H17F), C19A(H19D,H19E,H19F), C18A(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.27343(2) 0.32603(2) 0.58505(2) 0.02870(8) Uani 1 1 d . . . . .
C1 C 0.3381(2) 0.4027(2) 0.47780(12) 0.0389(5) Uani 1 1 d . . . . .
N1 N 0.28732(19) 0.2851(2) 0.49087(9) 0.0340(4) Uani 1 1 d . . . . .
N2 N 0.20321(19) 0.49633(18) 0.55443(9) 0.0342(4) Uani 1 1 d . . . . .
C2 C 0.2951(2) 0.5097(2) 0.51003(12) 0.0391(5) Uani 1 1 d . . . . .
N3 N 0.1586(2) 0.2343(2) 0.62280(9) 0.0379(4) Uani 1 1 d . . . . .
C3 C 0.0884(3) 0.1540(3) 0.66581(13) 0.0438(6) Uani 1 1 d D . . . .
N4 N 0.4254(2) 0.33299(19) 0.62763(10) 0.0385(5) Uani 1 1 d . . . . .
C4 C 0.5294(2) 0.3098(2) 0.67650(12) 0.0358(5) Uani 1 1 d . . . . .
C7 C 0.6392(4) 0.4027(5) 0.6680(2) 0.0858(14) Uani 1 1 d . . . . .
H7A H 0.677720 0.386270 0.627700 0.129 Uiso 1 1 calc R U . . .
H7B H 0.703652 0.392592 0.702684 0.129 Uiso 1 1 calc R U . . .
H7C H 0.606028 0.488080 0.668076 0.129 Uiso 1 1 calc R U . . .
C9 C 0.1058(4) 0.7075(3) 0.53234(16) 0.0642(9) Uani 1 1 d . . . . .
H9A H 0.184034 0.740982 0.515747 0.096 Uiso 1 1 calc R U . . .
H9B H 0.058046 0.775184 0.551189 0.096 Uiso 1 1 calc R U . . .
H9C H 0.053578 0.669376 0.497871 0.096 Uiso 1 1 calc R U . . .
H2 H 0.339(3) 0.598(3) 0.5064(15) 0.050(8) Uiso 1 1 d . . . . .
C8 C 0.0158(3) 0.5576(3) 0.61126(18) 0.0606(8) Uani 1 1 d . . . . .
H8A H -0.041997 0.527205 0.576884 0.091 Uiso 1 1 calc R U . . .
H8B H -0.025416 0.625182 0.633671 0.091 Uiso 1 1 calc R U . . .
H8C H 0.036506 0.489197 0.640706 0.091 Uiso 1 1 calc R U . . .
H1 H 0.418(3) 0.414(3) 0.4478(14) 0.045(8) Uiso 1 1 d . . . . .
C6 C 0.5775(4) 0.1749(3) 0.6687(2) 0.0861(15) Uani 1 1 d . . . . .
H6A H 0.506902 0.116534 0.673164 0.129 Uiso 1 1 calc R U . . .
H6B H 0.644951 0.157406 0.701117 0.129 Uiso 1 1 calc R U . . .
H6C H 0.611243 0.165264 0.626737 0.129 Uiso 1 1 calc R U . . .
C5 C 0.4790(4) 0.3285(5) 0.74249(17) 0.0870(15) Uani 1 1 d . . . . .
H5A H 0.448023 0.414165 0.746493 0.130 Uiso 1 1 calc R U . . .
H5B H 0.547759 0.313174 0.774573 0.130 Uiso 1 1 calc R U . . .
H5C H 0.409132 0.269943 0.748529 0.130 Uiso 1 1 calc R U . . .
C11 C 0.2619(3) 0.1910(3) 0.38309(13) 0.0491(7) Uani 1 1 d . . . . .
H11A H 0.169048 0.197588 0.383576 0.074 Uiso 1 1 calc R U . . .
H11B H 0.284445 0.118937 0.357503 0.074 Uiso 1 1 calc R U . . .
H11C H 0.296345 0.267110 0.364922 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4667(3) 0.1553(3) 0.45194(17) 0.0537(7) Uani 1 1 d . . . . .
H12A H 0.504240 0.223936 0.428679 0.080 Uiso 1 1 calc R U . . .
H12B H 0.485283 0.075943 0.431455 0.080 Uiso 1 1 calc R U . . .
H12C H 0.502960 0.154573 0.495476 0.080 Uiso 1 1 calc R U . . .
C13 C 0.2573(3) 0.0585(2) 0.48259(13) 0.0430(6) Uani 1 1 d . . . . .
H13A H 0.293613 0.047179 0.525721 0.065 Uiso 1 1 calc R U . . .
H13B H 0.273882 -0.015960 0.457513 0.065 Uiso 1 1 calc R U . . .
H13C H 0.165215 0.071567 0.483646 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3193(3) 0.1738(2) 0.45229(12) 0.0379(5) Uani 1 1 d . . . . .
C15 C 0.1404(3) 0.6073(2) 0.58347(13) 0.0421(6) Uani 1 1 d . . . . .
C16 C 0.2302(4) 0.6615(3) 0.63720(16) 0.0586(8) Uani 1 1 d . . . . .
H16A H 0.247765 0.597383 0.669414 0.088 Uiso 1 1 calc R U . . .
H16B H 0.189139 0.733272 0.656319 0.088 Uiso 1 1 calc R U . . .
H16C H 0.310215 0.688201 0.619758 0.088 Uiso 1 1 calc R U . . .
C19 C -0.0253(9) 0.1001(11) 0.6280(3) 0.083(3) Uani 0.639(15) 1 d D . P A 1
H19A H -0.078361 0.168246 0.610533 0.125 Uiso 0.639(15) 1 calc R U P A 1
H19B H -0.075380 0.048419 0.655606 0.125 Uiso 0.639(15) 1 calc R U P A 1
H19C H 0.004554 0.048931 0.593455 0.125 Uiso 0.639(15) 1 calc R U P A 1
C17 C 0.0391(11) 0.2416(8) 0.7195(4) 0.089(3) Uani 0.639(15) 1 d D . P A 1
H17A H 0.111953 0.278716 0.743284 0.133 Uiso 0.639(15) 1 calc R U P A 1
H17B H -0.011282 0.192380 0.748046 0.133 Uiso 0.639(15) 1 calc R U P A 1
H17C H -0.014077 0.307995 0.700241 0.133 Uiso 0.639(15) 1 calc R U P A 1
C18 C 0.1759(7) 0.0580(11) 0.6971(7) 0.103(5) Uani 0.639(15) 1 d D . P A 1
H18A H 0.204744 -0.000083 0.665171 0.155 Uiso 0.639(15) 1 calc R U P A 1
H18B H 0.130039 0.011938 0.728704 0.155 Uiso 0.639(15) 1 calc R U P A 1
H18C H 0.249708 0.100007 0.717730 0.155 Uiso 0.639(15) 1 calc R U P A 1
C17A C 0.141(3) 0.180(2) 0.7351(5) 0.119(11) Uani 0.361(15) 1 d D . P A 2
H17D H 0.232140 0.159517 0.738843 0.178 Uiso 0.361(15) 1 calc R U P A 2
H17E H 0.095372 0.127967 0.764422 0.178 Uiso 0.361(15) 1 calc R U P A 2
H17F H 0.129153 0.268041 0.745262 0.178 Uiso 0.361(15) 1 calc R U P A 2
C19A C -0.0532(10) 0.1660(17) 0.6557(14) 0.103(8) Uani 0.361(15) 1 d D . P A 2
H19D H -0.079723 0.249313 0.668835 0.154 Uiso 0.361(15) 1 calc R U P A 2
H19E H -0.094910 0.102823 0.680904 0.154 Uiso 0.361(15) 1 calc R U P A 2
H19F H -0.077566 0.153719 0.610929 0.154 Uiso 0.361(15) 1 calc R U P A 2
C18A C 0.1305(18) 0.0136(10) 0.6550(9) 0.080(5) Uani 0.361(15) 1 d D . P A 2
H18D H 0.100489 -0.013378 0.612641 0.119 Uiso 0.361(15) 1 calc R U P A 2
H18E H 0.093402 -0.040038 0.686632 0.119 Uiso 0.361(15) 1 calc R U P A 2
H18F H 0.223526 0.007675 0.659085 0.119 Uiso 0.361(15) 1 calc R U P A 2


_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 C1 2.492(2) . ?
Mo1 N1 2.0154(19) . ?
Mo1 N2 2.0192(19) . ?
Mo1 C2 2.497(3) . ?
Mo1 N3 1.744(2) . ?
Mo1 N4 1.759(2) . ?
C1 N1 1.374(3) . ?
C1 C2 1.392(4) . ?
C1 H1 1.07(3) . ?
N1 C14 1.464(3) . ?
N2 C2 1.364(3) . ?
N2 C15 1.477(3) . ?
C2 H2 1.03(3) . ?
N3 C3 1.449(3) . ?
C3 C19 1.487(6) . ?
C3 C17 1.551(7) . ?
C3 C18 1.479(7) . ?
C3 C17A 1.535(12) . ?
C3 C19A 1.469(11) . ?
C3 C18A 1.556(10) . ?
N4 C4 1.457(3) . ?
C4 C7 1.511(4) . ?
C4 C6 1.512(4) . ?
C4 C5 1.504(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C15 1.524(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C15 1.527(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C14 1.536(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C14 1.532(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.521(4) . ?
C15 C16 1.522(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 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
C1 Mo1 C2 32.41(8) . . ?
N1 Mo1 C1 33.41(9) . . ?
N1 Mo1 N2 85.75(8) . . ?
N1 Mo1 C2 62.99(8) . . ?
N2 Mo1 C1 62.66(8) . . ?
N2 Mo1 C2 33.05(8) . . ?
N3 Mo1 C1 143.14(9) . . ?
N3 Mo1 N1 113.79(9) . . ?
N3 Mo1 N2 112.96(9) . . ?
N3 Mo1 C2 142.41(9) . . ?
N3 Mo1 N4 113.85(10) . . ?
N4 Mo1 C1 99.38(9) . . ?
N4 Mo1 N1 112.95(9) . . ?
N4 Mo1 N2 114.60(9) . . ?
N4 Mo1 C2 100.08(9) . . ?
Mo1 C1 H1 144.2(16) . . ?
N1 C1 Mo1 53.87(12) . . ?
N1 C1 C2 119.8(2) . . ?
N1 C1 H1 122.2(16) . . ?
C2 C1 Mo1 73.99(15) . . ?
C2 C1 H1 117.6(17) . . ?
C1 N1 Mo1 92.71(15) . . ?
C1 N1 C14 120.7(2) . . ?
C14 N1 Mo1 136.99(16) . . ?
C2 N2 Mo1 93.11(14) . . ?
C2 N2 C15 122.0(2) . . ?
C15 N2 Mo1 136.67(16) . . ?
Mo1 C2 H2 142.3(18) . . ?
C1 C2 Mo1 73.60(15) . . ?
C1 C2 H2 122.4(17) . . ?
N2 C2 Mo1 53.84(12) . . ?
N2 C2 C1 119.5(2) . . ?
N2 C2 H2 117.6(17) . . ?
C3 N3 Mo1 166.17(18) . . ?
N3 C3 C19 107.5(3) . . ?
N3 C3 C17 106.9(3) . . ?
N3 C3 C18 110.8(4) . . ?
N3 C3 C17A 108.2(5) . . ?
N3 C3 C19A 112.7(7) . . ?
N3 C3 C18A 108.1(4) . . ?
C19 C3 C17 109.0(5) . . ?
C18 C3 C19 114.7(6) . . ?
C18 C3 C17 107.7(6) . . ?
C17A C3 C18A 102.4(10) . . ?
C19A C3 C17A 114.7(12) . . ?
C19A C3 C18A 110.1(9) . . ?
C4 N4 Mo1 161.07(19) . . ?
N4 C4 C7 109.8(2) . . ?
N4 C4 C6 108.3(2) . . ?
N4 C4 C5 109.7(2) . . ?
C7 C4 C6 109.9(3) . . ?
C5 C4 C7 108.7(3) . . ?
C5 C4 C6 110.5(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C9 H9A 109.5 . . ?
C15 C9 H9B 109.5 . . ?
C15 C9 H9C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C8 H8A 109.5 . . ?
C15 C8 H8B 109.5 . . ?
C15 C8 H8C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
C14 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C12 H12A 109.5 . . ?
C14 C12 H12B 109.5 . . ?
C14 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
N1 C14 C11 109.40(19) . . ?
N1 C14 C12 110.8(2) . . ?
N1 C14 C13 107.3(2) . . ?
C12 C14 C11 110.1(2) . . ?
C13 C14 C11 109.3(2) . . ?
C13 C14 C12 109.8(2) . . ?
N2 C15 C9 110.6(2) . . ?
N2 C15 C8 106.3(2) . . ?
N2 C15 C16 109.4(2) . . ?
C9 C15 C8 109.2(3) . . ?
C16 C15 C9 111.3(3) . . ?
C16 C15 C8 109.9(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 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C17 H17A 109.5 . . ?
C3 C17 H17B 109.5 . . ?
C3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 H18A 109.5 . . ?
C3 C18 H18B 109.5 . . ?
C3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C17A H17D 109.5 . . ?
C3 C17A H17E 109.5 . . ?
C3 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C3 C19A H19D 109.5 . . ?
C3 C19A H19E 109.5 . . ?
C3 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C3 C18A H18D 109.5 . . ?
C3 C18A H18E 109.5 . . ?
C3 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 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 C1 N1 C14 -151.5(2) . . . . ?
Mo1 C1 C2 N2 -29.3(2) . . . . ?
Mo1 N1 C14 C11 158.1(2) . . . . ?
Mo1 N1 C14 C12 -80.3(3) . . . . ?
Mo1 N1 C14 C13 39.6(3) . . . . ?
Mo1 N2 C2 C1 35.5(2) . . . . ?
Mo1 N2 C15 C9 -178.2(2) . . . . ?
Mo1 N2 C15 C8 -59.8(3) . . . . ?
Mo1 N2 C15 C16 58.8(3) . . . . ?
Mo1 N3 C3 C19 -160.8(9) . . . . ?
Mo1 N3 C3 C17 82.3(10) . . . . ?
Mo1 N3 C3 C18 -34.8(11) . . . . ?
Mo1 N3 C3 C17A 31.4(16) . . . . ?
Mo1 N3 C3 C19A 159.3(14) . . . . ?
Mo1 N3 C3 C18A -78.8(12) . . . . ?
Mo1 N4 C4 C7 -169.4(5) . . . . ?
Mo1 N4 C4 C6 70.6(6) . . . . ?
Mo1 N4 C4 C5 -50.1(6) . . . . ?
C1 Mo1 N3 C3 153.0(7) . . . . ?
C1 Mo1 N4 C4 -160.0(5) . . . . ?
C1 N1 C14 C11 -66.2(3) . . . . ?
C1 N1 C14 C12 55.4(3) . . . . ?
C1 N1 C14 C13 175.3(2) . . . . ?
N1 Mo1 N3 C3 131.9(8) . . . . ?
N1 Mo1 N4 C4 -128.1(5) . . . . ?
N1 C1 C2 Mo1 29.46(19) . . . . ?
N1 C1 C2 N2 0.2(4) . . . . ?
N2 Mo1 N3 C3 -132.5(8) . . . . ?
N2 Mo1 N4 C4 135.8(5) . . . . ?
C2 Mo1 N3 C3 -152.1(7) . . . . ?
C2 Mo1 N4 C4 167.1(5) . . . . ?
C2 C1 N1 Mo1 -35.8(2) . . . . ?
C2 C1 N1 C14 172.7(2) . . . . ?
C2 N2 C15 C9 42.7(3) . . . . ?
C2 N2 C15 C8 161.1(2) . . . . ?
C2 N2 C15 C16 -80.2(3) . . . . ?
N3 Mo1 N4 C4 3.6(6) . . . . ?
N4 Mo1 N3 C3 0.5(8) . . . . ?
C15 N2 C2 Mo1 153.2(2) . . . . ?
C15 N2 C2 C1 -171.3(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 1.313
_oxdiff_exptl_absorpt_empirical_full_min 0.814



_publcif_funding_html            
;
;
