# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2330575'
loop_
_audit_author_name
_audit_author_address
'Filipe Almeida Paz'
;University of Aveiro CICECO Aveiro Institute of Materials
Portugal
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H40 Mo N4 O4'
_chemical_formula_weight         796.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   15.7557(3)
_cell_length_b                   10.6519(2)
_cell_length_c                   11.7860(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.202(2)
_cell_angle_gamma                90
_cell_volume                     1974.92(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9240
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      26.1330
_cell_measurement_theta_min      2.2950

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.035
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
1.0014 -0.0032 -0.9980 0.0621 0.0386 0.0033
-0.9984 -1.9988 0.0141 -0.0095 -0.0444 0.1330
-0.0005 0.9998 -0.0078 0.0036 -0.0003 -0.0665
0.9994 -0.0007 0.0016 0.0023 0.0450 -0.0000
-1.9969 -0.0011 -1.0027 0.0553 -0.0964 0.0033
1.9969 0.0011 1.0027 -0.0553 0.0964 -0.0033
-0.0020 0.0025 0.9996 -0.0598 0.0064 -0.0033
0.0020 -0.0025 -0.9996 0.0598 -0.0064 0.0033
-1.0034 0.0058 1.9977 -0.1219 -0.0322 -0.0066
-2.0008 0.0039 0.9965 -0.0643 -0.0836 -0.0032

_exptl_absorpt_coefficient_mu    0.380
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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   ?
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  73.00   0.50   30.00    --    9.34   3.00  88.00   64
  2  ω    -59.00 -33.00   0.50   30.00    --    9.34   3.00  88.00   52
  3  ω    -28.00  -3.00   0.50   30.00    --    9.34  -3.00 -89.00   50
  4  ω     15.00  66.00   0.50   30.00    --  -10.12   3.00  88.00  102
  5  ω     -6.00  73.00   0.50   30.00    --    9.34  38.00 -30.00  158
  6  ω     14.00  57.00   0.50   30.00    --    9.34-125.00-180.00   86
  7  ω     -7.00  72.00   0.50   30.00    --    9.34  19.00-120.00  158
  8  ω    -48.00 -17.00   0.50   30.00    --  -10.12 125.00 120.00   62
  9  ω    -58.00 -30.00   0.50   30.00    --  -10.12 125.00  60.00   56
 10  ω    -44.00 -12.00   0.50   30.00    --  -10.12 125.00 -30.00   64
 11  ω    -24.00  49.00   0.50   30.00    --  -10.12  38.00 -90.00  146
 12  ω    -52.00 -27.00   0.50   30.00    --  -10.12 -38.00 120.00   50
 13  ω    -23.00   2.00   0.50   30.00    --  -10.12 -99.00-180.00   50
 14  ω    -14.00  21.00   0.50   30.00    --  -10.12 -99.00-120.00   70
 15  ω    -50.00 -23.00   0.50   30.00    --  -10.12 125.00  30.00   54
 16  ω    -10.00  16.00   0.50   30.00    --  -10.12 -99.00  30.00   52
 17  ω    -10.00  15.00   0.50   30.00    --  -10.12  -3.00 -89.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0023478000
_diffrn_orient_matrix_UB_12      0.0031569000
_diffrn_orient_matrix_UB_13      -0.0598617000
_diffrn_orient_matrix_UB_21      0.0450169000
_diffrn_orient_matrix_UB_22      -0.0002215000
_diffrn_orient_matrix_UB_23      0.0064699000
_diffrn_orient_matrix_UB_31      -0.0000647000
_diffrn_orient_matrix_UB_32      -0.0665099000
_diffrn_orient_matrix_UB_33      -0.0031245000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_reflns_number            10468
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.309
_diffrn_reflns_theta_max         26.258
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.931
_reflns_number_total             3484
_reflns_number_gt                3427
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_max     0.783
_reflns_Friedel_fraction_full    0.854

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+0.2726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1433 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.344(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3484
_refine_ls_number_parameters     243
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.136
_refine_ls_shift/su_mean         0.011

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 0.500000 0.72014(2) 0.500000 0.02318(14) Uani 1 2 d S T P . .
N1 N 0.2472(3) 0.0846(4) 0.0411(3) 0.0385(9) Uani 1 1 d . . . . .
N2 N 0.4385(3) 0.5658(4) 0.3888(4) 0.0231(10) Uani 1 1 d . . . . .
C1 C 0.2245(3) 0.2050(6) 0.0269(3) 0.0347(11) Uani 1 1 d . . . . .
H1 H 0.181420 0.224016 -0.030131 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2596(3) 0.3026(4) 0.0894(4) 0.0270(9) Uani 1 1 d . . . . .
H2 H 0.241171 0.386358 0.075481 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3233(3) 0.2763(5) 0.1747(4) 0.0189(10) Uani 1 1 d . . . . .
C4 C 0.3464(4) 0.1496(5) 0.1910(5) 0.0305(13) Uani 1 1 d . . . . .
H4 H 0.388239 0.126103 0.248187 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3068(3) 0.0610(4) 0.1221(4) 0.0352(10) Uani 1 1 d . . . . .
H5 H 0.323504 -0.023963 0.133383 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3623(2) 0.3771(4) 0.2471(3) 0.0227(8) Uani 1 1 d . . . . .
C7 C 0.3213(2) 0.4898(4) 0.2671(3) 0.0266(8) Uani 1 1 d . . . . .
H7 H 0.266525 0.505641 0.232097 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3598(2) 0.5786(4) 0.3376(3) 0.0262(8) Uani 1 1 d . . . . .
H8 H 0.329347 0.653545 0.351185 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4783(2) 0.4572(4) 0.3661(3) 0.0238(8) Uani 1 1 d . . . . .
H9 H 0.534123 0.444934 0.399065 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4435(2) 0.3631(4) 0.2985(3) 0.0242(8) Uani 1 1 d . . . . .
H10 H 0.474885 0.288482 0.286844 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6014(2) 0.7296(8) 0.3993(3) 0.0349(9) Uani 1 1 d . . . . .
O1 O 0.6564(2) 0.7468(5) 0.3425(3) 0.0629(14) Uani 1 1 d . . . . .
C12 C 0.5513(4) 0.8548(6) 0.5919(5) 0.0340(14) Uani 1 1 d . . . . .
O2 O 0.5795(3) 0.9378(4) 0.6434(4) 0.0563(10) Uani 1 1 d . . . . .
C13 C 0.500000 0.4515(8) 0.000000 0.057(2) Uani 1 2 d S T P . .
H13A H 0.469559 0.420866 -0.069316 0.085 Uiso 0.5 1 calc R U P . .
H13B H 0.471720 0.420866 0.066597 0.085 Uiso 0.5 1 calc R U P . .
H13C H 0.558721 0.420866 0.002719 0.085 Uiso 0.5 1 calc R U P . .
C14 C 0.500000 0.5914(10) 0.000000 0.042(2) Uani 1 2 d S T P . .
C15 C 0.5053(5) 0.6586(7) 0.1008(6) 0.0446(18) Uani 1 1 d . . . . .
H15 H 0.509566 0.614779 0.171064 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5045(5) 0.7863(7) 0.1008(6) 0.0453(18) Uani 1 1 d . . . . .
H16 H 0.507168 0.830311 0.170979 0.054 Uiso 1 1 calc R U . . .
C17 C 0.500000 0.8526(9) 0.000000 0.041(2) Uani 1 2 d S T P . .
H17 H 0.500003 0.941829 0.000000 0.049 Uiso 1 2 calc R U P . .
C18 C 0.7957(4) 0.8738(7) 0.6595(5) 0.0418(16) Uiso 0.767(10) 1 d D . P A 1
H18 H 0.769236 0.952692 0.670395 0.050 Uiso 0.767(10) 1 calc R U P A 1
C19 C 0.7983(4) 0.8269(6) 0.5511(6) 0.0457(18) Uiso 0.767(10) 1 d D . P A 1
H19 H 0.775330 0.873639 0.487942 0.055 Uiso 0.767(10) 1 calc R U P A 1
C20 C 0.8345(4) 0.7118(11) 0.5355(6) 0.0484(17) Uiso 0.767(10) 1 d D . P A 1
H20 H 0.834612 0.676963 0.461344 0.058 Uiso 0.767(10) 1 calc R U P A 1
C21 C 0.8709(6) 0.6460(9) 0.6265(7) 0.0493(19) Uiso 0.767(10) 1 d D . P A 1
H21 H 0.898506 0.568460 0.613549 0.059 Uiso 0.767(10) 1 calc R U P A 1
C22 C 0.8678(4) 0.6916(5) 0.7375(5) 0.0366(17) Uiso 0.767(10) 1 d D . P A 1
C23 C 0.8291(6) 0.8122(9) 0.7499(7) 0.042(3) Uiso 0.767(10) 1 d D . P A 1
H23 H 0.827245 0.848710 0.823290 0.050 Uiso 0.767(10) 1 calc R U P A 1
C24 C 0.9078(5) 0.6226(8) 0.8364(6) 0.058(2) Uiso 0.767(10) 1 d D . P A 1
H24A H 0.874702 0.546878 0.850477 0.087 Uiso 0.767(10) 1 calc R U P A 1
H24B H 0.909128 0.676645 0.903753 0.087 Uiso 0.767(10) 1 calc R U P A 1
H24C H 0.965962 0.598884 0.820000 0.087 Uiso 0.767(10) 1 calc R U P A 1
C25 C 0.8211(15) 0.8026(19) 0.6467(15) 0.049(6) Uiso 0.233(10) 1 d D . P A 2
C26 C 0.8349(16) 0.788(2) 0.7626(17) 0.027(7) Uiso 0.233(10) 1 d D . P A 2
H26 H 0.814117 0.849573 0.812190 0.033 Uiso 0.233(10) 1 calc R U P A 2
C27 C 0.8758(14) 0.6907(18) 0.8057(19) 0.053(7) Uiso 0.233(10) 1 d D . P A 2
H27 H 0.888237 0.689577 0.885524 0.063 Uiso 0.233(10) 1 calc R U P A 2
C28 C 0.9023(17) 0.590(2) 0.743(2) 0.065(8) Uiso 0.233(10) 1 d D . P A 2
H28 H 0.927045 0.516842 0.778159 0.078 Uiso 0.233(10) 1 calc R U P A 2
C29 C 0.891(2) 0.602(3) 0.630(2) 0.070(9) Uiso 0.233(10) 1 d D . P A 2
H29 H 0.911951 0.536560 0.584609 0.084 Uiso 0.233(10) 1 calc R U P A 2
C30 C 0.8522(11) 0.6955(17) 0.5756(17) 0.031(5) Uiso 0.233(10) 1 d D . P A 2
H30 H 0.844321 0.696045 0.495103 0.037 Uiso 0.233(10) 1 calc R U P A 2
C31 C 0.7770(18) 0.907(2) 0.589(2) 0.067(8) Uiso 0.233(10) 1 d D . P A 2
H31A H 0.813543 0.943310 0.532652 0.100 Uiso 0.233(10) 1 calc R U P A 2
H31B H 0.763789 0.971542 0.644591 0.100 Uiso 0.233(10) 1 calc R U P A 2
H31C H 0.724180 0.876816 0.550458 0.100 Uiso 0.233(10) 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 C12 1.945(6) 2_656 y
Mo1 C12 1.946(6) . y
Mo1 C11 2.046(4) . y
Mo1 C11 2.046(4) 2_656 y
Mo1 N2 2.284(5) . y
Mo1 N2 2.284(5) 2_656 y
N1 C5 1.326(6) . ?
N1 C1 1.339(8) . ?
N2 C9 1.350(6) . ?
N2 C8 1.355(6) . ?
C1 C2 1.373(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.408(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(6) . ?
C3 C6 1.484(6) . ?
C4 C5 1.371(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.390(6) . ?
C6 C10 1.393(5) . ?
C7 C8 1.378(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.375(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 O1 1.139(5) . ?
C12 O2 1.148(7) . ?
C13 C14 1.490(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13A 0.9800 2_655 ?
C13 H13B 0.9800 2_655 ?
C13 H13C 0.9800 2_655 ?
C14 C15 1.385(9) . ?
C14 C15 1.385(9) 2_655 ?
C15 C16 1.360(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.335(11) . ?
C18 C19 1.375(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.369(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.433(10) . ?
C22 C24 1.488(10) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.38(2) . ?
C25 C31 1.46(2) . ?
C25 C30 1.51(2) . ?
C26 C27 1.31(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.38(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.35(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.31(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
C12 Mo1 C12 85.0(3) 2_656 . y
C12 Mo1 C11 87.4(3) 2_656 . y
C12 Mo1 C11 88.5(3) . . y
C12 Mo1 C11 88.5(3) 2_656 2_656 y
C12 Mo1 C11 87.4(3) . 2_656 y
C11 Mo1 C11 174.3(5) . 2_656 y
C12 Mo1 N2 93.54(15) 2_656 . y
C12 Mo1 N2 178.5(3) . . y
C11 Mo1 N2 91.3(2) . . y
C11 Mo1 N2 92.8(2) 2_656 . y
C12 Mo1 N2 178.5(3) 2_656 2_656 y
C12 Mo1 N2 93.54(15) . 2_656 y
C11 Mo1 N2 92.8(2) . 2_656 y
C11 Mo1 N2 91.3(2) 2_656 2_656 y
N2 Mo1 N2 87.9(2) . 2_656 y
C5 N1 C1 116.4(4) . . ?
C9 N2 C8 114.9(4) . . ?
C9 N2 Mo1 122.9(3) . . ?
C8 N2 Mo1 122.1(3) . . ?
N1 C1 C2 124.1(4) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 117.1(4) . . ?
C4 C3 C6 121.3(5) . . ?
C2 C3 C6 121.5(4) . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 125.2(4) . . ?
N1 C5 H5 117.4 . . ?
C4 C5 H5 117.4 . . ?
C7 C6 C10 116.4(3) . . ?
C7 C6 C3 122.7(4) . . ?
C10 C6 C3 120.9(4) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N2 C8 C7 124.2(4) . . ?
N2 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
N2 C9 C10 124.4(4) . . ?
N2 C9 H9 117.8 . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C6 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C6 C10 H10 120.0 . . ?
O1 C11 Mo1 173.5(7) . . ?
O2 C12 Mo1 177.1(5) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.468(7) . 2_655 ?
H13A C13 H13A 141.1 . 2_655 ?
H13B C13 H13A 56.3 . 2_655 ?
H13C C13 H13A 56.3 . 2_655 ?
C14 C13 H13B 109.470(7) . 2_655 ?
H13A C13 H13B 56.3 . 2_655 ?
H13B C13 H13B 141.1 . 2_655 ?
H13C C13 H13B 56.3 . 2_655 ?
H13A C13 H13B 109.5 2_655 2_655 ?
C14 C13 H13C 109.470(14) . 2_655 ?
H13A C13 H13C 56.2 . 2_655 ?
H13B C13 H13C 56.3 . 2_655 ?
H13C C13 H13C 141.1 . 2_655 ?
H13A C13 H13C 109.5 2_655 2_655 ?
H13B C13 H13C 109.5 2_655 2_655 ?
C15 C14 C15 117.8(10) . 2_655 ?
C15 C14 C13 121.1(5) . . ?
C15 C14 C13 121.1(5) 2_655 . ?
C16 C15 C14 121.1(9) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.8(9) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C16 118.4(10) . 2_655 ?
C16 C17 H17 120.8 . . ?
C16 C17 H17 120.8 2_655 . ?
C23 C18 C19 122.2(7) . . ?
C23 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 119.0(7) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 120.6(7) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 121.1(9) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 116.3(6) . . ?
C21 C22 C24 121.7(7) . . ?
C23 C22 C24 121.8(7) . . ?
C18 C23 C22 120.7(7) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C31 126(2) . . ?
C26 C25 C30 115.1(16) . . ?
C31 C25 C30 118.4(18) . . ?
C27 C26 C25 121(2) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 125(2) . . ?
C26 C27 H27 117.6 . . ?
C28 C27 H27 117.8 . . ?
C29 C28 C27 115(2) . . ?
C29 C28 H28 122.5 . . ?
C27 C28 H28 122.5 . . ?
C30 C29 C28 126(3) . . ?
C30 C29 H29 116.9 . . ?
C28 C29 H29 116.9 . . ?
C29 C30 C25 117(2) . . ?
C29 C30 H30 121.3 . . ?
C25 C30 H30 121.4 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.4 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C5 N1 C1 C2 0.7(6) . . . . ?
N1 C1 C2 C3 -0.3(7) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C1 C2 C3 C6 -178.5(4) . . . . ?
C2 C3 C4 C5 1.1(9) . . . . ?
C6 C3 C4 C5 179.0(4) . . . . ?
C1 N1 C5 C4 -0.2(7) . . . . ?
C3 C4 C5 N1 -0.8(9) . . . . ?
C4 C3 C6 C7 -153.4(5) . . . . ?
C2 C3 C6 C7 24.4(6) . . . . ?
C4 C3 C6 C10 27.0(7) . . . . ?
C2 C3 C6 C10 -155.2(4) . . . . ?
C10 C6 C7 C8 -2.1(5) . . . . ?
C3 C6 C7 C8 178.3(4) . . . . ?
C9 N2 C8 C7 -0.1(6) . . . . ?
Mo1 N2 C8 C7 177.9(3) . . . . ?
C6 C7 C8 N2 1.8(6) . . . . ?
C8 N2 C9 C10 -1.2(6) . . . . ?
Mo1 N2 C9 C10 -179.2(3) . . . . ?
N2 C9 C10 C6 0.8(6) . . . . ?
C7 C6 C10 C9 0.9(5) . . . . ?
C3 C6 C10 C9 -179.4(4) . . . . ?
C15 C14 C15 C16 0.6(7) 2_655 . . . ?
C13 C14 C15 C16 -179.4(7) . . . . ?
C14 C15 C16 C17 -1.2(14) . . . . ?
C15 C16 C17 C16 0.6(7) . . . 2_655 ?
C23 C18 C19 C20 1.6(11) . . . . ?
C18 C19 C20 C21 -2.6(11) . . . . ?
C19 C20 C21 C22 3.5(12) . . . . ?
C20 C21 C22 C23 -3.2(11) . . . . ?
C20 C21 C22 C24 -179.1(7) . . . . ?
C19 C18 C23 C22 -1.5(13) . . . . ?
C21 C22 C23 C18 2.2(12) . . . . ?
C24 C22 C23 C18 178.1(7) . . . . ?
C31 C25 C26 C27 -179(3) . . . . ?
C30 C25 C26 C27 3(4) . . . . ?
C25 C26 C27 C28 -6(4) . . . . ?
C26 C27 C28 C29 6(4) . . . . ?
C27 C28 C29 C30 -5(5) . . . . ?
C28 C29 C30 C25 2(4) . . . . ?
C26 C25 C30 C29 -2(3) . . . . ?
C31 C25 C30 C29 -179(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 N1 0.95 2.53 3.374(6) 147.9 4 yes
C4 H4 O2 0.95 2.42 3.164(7) 135.3 2_646 yes

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2330576'
loop_
_audit_author_name
_audit_author_address
'Filipe Almeida Paz'
;University of Aveiro CICECO Aveiro Institute of Materials
Portugal
;
_audit_update_record             
;
2024-07-05 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
_audit_creation_date             2024-07-01
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H8 Mo N2 O5, C10 H8 N2'
_chemical_formula_sum            'C25 H16 Mo N4 O5'
_chemical_formula_weight         548.36
_chemical_melting_point          ?
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'
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'
Mo Mo -1.6832 0.6857 '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                   7.1579(8)
_cell_length_b                   21.788(3)
_cell_length_c                   15.1954(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.752(2)
_cell_angle_gamma                90
_cell_volume                     2361.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0767 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.8449.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4247
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.338
_diffrn_reflns_theta_min         3.582
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3989
_reflns_number_total             4247
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37a   (Bruker, 2015)'
_computing_data_collection       'APEX3 2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37a   (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    
'olex2.solve 1.5-ac5-024 (Bourhis et al., 2015)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.105
_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)+(0.0216P)²+5.2919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0823
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8239(12)
 0.1761(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.20606(4) 0.47781(2) 0.80676(2) 0.01938(9) Uani 1 1 d . . . . .
C1 C -0.0346(5) 0.49795(15) 0.8661(2) 0.0270(7) Uani 1 1 d . . . . .
C2 C 0.0570(5) 0.42643(15) 0.7134(2) 0.0265(7) Uani 1 1 d . . . . .
C3 C 0.4484(5) 0.45161(15) 0.7563(2) 0.0254(7) Uani 1 1 d . . . . .
C4 C 0.3567(5) 0.52868(14) 0.9024(2) 0.0223(7) Uani 1 1 d . . . . .
C5 C 0.2381(5) 0.40441(14) 0.8828(2) 0.0239(7) Uani 1 1 d . . . . .
C6 C 0.1484(4) 0.61930(14) 0.7590(2) 0.0228(7) Uani 1 1 d . . . . .
H6 H 0.134398 0.620712 0.820630 0.027 Uiso 1 1 calc R U . . .
C7 C 0.1389(5) 0.67346(14) 0.7127(2) 0.0226(7) Uani 1 1 d . . . . .
H7 H 0.123486 0.711149 0.742663 0.027 Uiso 1 1 calc R U . . .
C8 C 0.1518(4) 0.67322(14) 0.6218(2) 0.0210(6) Uani 1 1 d . . . . .
C9 C 0.1765(5) 0.61665(15) 0.5825(2) 0.0233(7) Uani 1 1 d . . . . .
H9 H 0.184146 0.614044 0.520493 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1902(5) 0.56387(15) 0.6338(2) 0.0227(6) Uani 1 1 d . . . . .
H10 H 0.210022 0.525750 0.605696 0.027 Uiso 1 1 calc R U . . .
C11 C 0.1417(4) 0.73122(15) 0.5702(2) 0.0222(6) Uani 1 1 d . . . . .
C12 C 0.2204(5) 0.78543(15) 0.6049(2) 0.0281(7) Uani 1 1 d . . . . .
H12 H 0.280248 0.786245 0.663086 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2105(5) 0.83805(16) 0.5538(2) 0.0310(8) Uani 1 1 d . . . . .
H13 H 0.266602 0.874411 0.578296 0.037 Uiso 1 1 calc R U . . .
C14 C 0.0488(5) 0.78863(16) 0.4402(2) 0.0298(7) Uani 1 1 d . . . . .
H14 H -0.014445 0.789563 0.382720 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0542(5) 0.73335(15) 0.4854(2) 0.0268(7) Uani 1 1 d . . . . .
H15 H -0.001183 0.697558 0.458717 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7141(5) 0.53544(15) 0.5731(2) 0.0339(8) Uani 1 1 d . . . . .
H16 H 0.740216 0.493050 0.582144 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7075(5) 0.57220(15) 0.6468(2) 0.0266(7) Uani 1 1 d . . . . .
H17 H 0.730863 0.555308 0.704256 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6661(4) 0.63444(14) 0.6358(2) 0.0219(6) Uani 1 1 d . . . . .
C19 C 0.6363(5) 0.65568(15) 0.5496(2) 0.0276(7) Uani 1 1 d . . . . .
H19 H 0.608232 0.697708 0.538328 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6479(6) 0.61524(16) 0.4804(2) 0.0333(8) Uani 1 1 d . . . . .
H20 H 0.627284 0.630921 0.422044 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6514(4) 0.67569(14) 0.7125(2) 0.0220(7) Uani 1 1 d . . . . .
C22 C 0.6032(5) 0.65423(16) 0.7936(2) 0.0284(7) Uani 1 1 d . . . . .
H22 H 0.584999 0.611530 0.802271 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5816(5) 0.69493(18) 0.8619(2) 0.0340(8) Uani 1 1 d . . . . .
H23 H 0.548459 0.678795 0.916536 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6559(6) 0.77577(17) 0.7777(3) 0.0367(9) Uani 1 1 d . . . . .
H24 H 0.676859 0.818560 0.771576 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6806(5) 0.73878(15) 0.7057(2) 0.0305(8) Uani 1 1 d . . . . .
H25 H 0.716907 0.756058 0.652323 0.037 Uiso 1 1 calc R U . . .
N1 N 0.1765(4) 0.56429(12) 0.72194(17) 0.0205(5) Uani 1 1 d . . . . .
N2 N 0.1266(4) 0.84073(13) 0.47184(19) 0.0308(7) Uani 1 1 d . . . . .
N3 N 0.6861(5) 0.55544(14) 0.4900(2) 0.0370(7) Uani 1 1 d . . . . .
N4 N 0.6045(5) 0.75565(15) 0.8556(2) 0.0373(7) Uani 1 1 d . . . . .
O1 O -0.1660(4) 0.50693(14) 0.90135(19) 0.0461(7) Uani 1 1 d . . . . .
O2 O -0.0248(4) 0.39543(13) 0.66267(18) 0.0433(7) Uani 1 1 d . . . . .
O3 O 0.5855(4) 0.43279(12) 0.73305(19) 0.0411(6) Uani 1 1 d . . . . .
O4 O 0.4407(4) 0.55662(10) 0.95509(15) 0.0308(5) Uani 1 1 d . . . . .
O5 O 0.2609(4) 0.36106(11) 0.92601(16) 0.0350(6) Uani 1 1 d . . . . .


_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 2.057(4) . y
Mo1 C2 2.038(3) . y
Mo1 C3 2.035(3) . y
Mo1 C4 2.060(3) . y
Mo1 C5 1.976(3) . y
Mo1 N1 2.283(3) . y
C1 O1 1.137(4) . ?
C2 O2 1.149(4) . ?
C3 O3 1.147(4) . ?
C4 O4 1.137(4) . ?
C5 O5 1.154(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(4) . ?
C6 N1 1.347(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(4) . ?
C8 C9 1.388(4) . ?
C8 C11 1.486(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(4) . ?
C10 H10 0.9500 . ?
C10 N1 1.351(4) . ?
C11 C12 1.393(5) . ?
C11 C15 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(5) . ?
C13 H13 0.9500 . ?
C13 N2 1.338(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(5) . ?
C14 N2 1.336(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C16 N3 1.335(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(4) . ?
C18 C19 1.390(5) . ?
C18 C21 1.482(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(5) . ?
C20 H20 0.9500 . ?
C20 N3 1.337(5) . ?
C21 C22 1.389(5) . ?
C21 C25 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9500 . ?
C23 N4 1.337(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(5) . ?
C24 N4 1.342(5) . ?
C25 H25 0.9500 . ?

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 C4 89.09(13) . . y
C1 Mo1 N1 91.70(11) . . y
C2 Mo1 C1 90.74(14) . . y
C2 Mo1 C4 179.13(12) . . y
C2 Mo1 N1 92.40(11) . . y
C3 Mo1 C1 174.74(13) . . y
C3 Mo1 C2 89.85(13) . . y
C3 Mo1 C4 90.25(13) . . y
C3 Mo1 N1 93.49(11) . . y
C4 Mo1 N1 88.46(10) . . y
C5 Mo1 C1 88.68(14) . . y
C5 Mo1 C2 89.50(13) . . y
C5 Mo1 C3 86.10(13) . . y
C5 Mo1 C4 89.65(12) . . y
C5 Mo1 N1 178.06(12) . . y
O1 C1 Mo1 177.0(3) . . ?
O2 C2 Mo1 177.3(3) . . ?
O3 C3 Mo1 174.1(3) . . ?
O4 C4 Mo1 179.6(3) . . ?
O5 C5 Mo1 178.1(3) . . ?
C7 C6 H6 118.2 . . ?
N1 C6 H6 118.2 . . ?
N1 C6 C7 123.6(3) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C11 121.1(3) . . ?
C9 C8 C7 116.9(3) . . ?
C9 C8 C11 122.0(3) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 118.5 . . ?
N1 C10 C9 122.9(3) . . ?
N1 C10 H10 118.5 . . ?
C12 C11 C8 121.4(3) . . ?
C15 C11 C8 121.2(3) . . ?
C15 C11 C12 117.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 118.1 . . ?
N2 C13 C12 123.8(3) . . ?
N2 C13 H13 118.1 . . ?
C15 C14 H14 117.7 . . ?
N2 C14 H14 117.7 . . ?
N2 C14 C15 124.5(3) . . ?
C11 C15 H15 120.6 . . ?
C14 C15 C11 118.8(3) . . ?
C14 C15 H15 120.6 . . ?
C17 C16 H16 117.8 . . ?
N3 C16 H16 117.8 . . ?
N3 C16 C17 124.4(3) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C21 121.6(3) . . ?
C19 C18 C17 116.8(3) . . ?
C19 C18 C21 121.6(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 117.8 . . ?
N3 C20 C19 124.3(3) . . ?
N3 C20 H20 117.8 . . ?
C22 C21 C18 122.2(3) . . ?
C22 C21 C25 116.5(3) . . ?
C25 C21 C18 121.2(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 118.0 . . ?
N4 C23 C22 124.0(3) . . ?
N4 C23 H23 118.0 . . ?
C25 C24 H24 117.6 . . ?
N4 C24 H24 117.6 . . ?
N4 C24 C25 124.7(3) . . ?
C21 C25 H25 120.4 . . ?
C24 C25 C21 119.1(3) . . ?
C24 C25 H25 120.4 . . ?
C6 N1 Mo1 120.6(2) . . ?
C6 N1 C10 116.5(3) . . ?
C10 N1 Mo1 122.9(2) . . ?
C14 N2 C13 116.1(3) . . ?
C16 N3 C20 115.8(3) . . ?
C23 N4 C24 115.5(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6 N2 0.95 2.45 3.365(4) 161.3 4_576 yes
C10 H10 N3 0.95 2.44 3.370(4) 164.7 3_666 yes
C20 H20 N4 0.95 2.67 3.392(5) 133.3 4_575 yes
C25 H25 O5 0.95 2.59 3.379(4) 140.7 2_656 yes

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
C6 C7 C8 C9 -0.8(5) . . . . ?
C6 C7 C8 C11 180.0(3) . . . . ?
C7 C6 N1 Mo1 176.6(2) . . . . ?
C7 C6 N1 C10 -1.9(5) . . . . ?
C7 C8 C9 C10 -1.0(5) . . . . ?
C7 C8 C11 C12 36.2(5) . . . . ?
C7 C8 C11 C15 -144.0(3) . . . . ?
C8 C9 C10 N1 1.4(5) . . . . ?
C8 C11 C12 C13 178.9(3) . . . . ?
C8 C11 C15 C14 180.0(3) . . . . ?
C9 C8 C11 C12 -143.0(3) . . . . ?
C9 C8 C11 C15 36.8(5) . . . . ?
C9 C10 N1 Mo1 -178.5(2) . . . . ?
C9 C10 N1 C6 0.0(5) . . . . ?
C11 C8 C9 C10 178.3(3) . . . . ?
C11 C12 C13 N2 0.9(6) . . . . ?
C12 C11 C15 C14 -0.2(5) . . . . ?
C12 C13 N2 C14 0.3(5) . . . . ?
C15 C11 C12 C13 -0.9(5) . . . . ?
C15 C14 N2 C13 -1.6(5) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C16 C17 C18 C21 178.1(3) . . . . ?
C17 C16 N3 C20 -0.7(6) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C17 C18 C21 C22 -26.2(5) . . . . ?
C17 C18 C21 C25 155.6(3) . . . . ?
C18 C19 C20 N3 0.2(6) . . . . ?
C18 C21 C22 C23 -176.6(3) . . . . ?
C18 C21 C25 C24 176.7(3) . . . . ?
C19 C18 C21 C22 152.7(3) . . . . ?
C19 C18 C21 C25 -25.5(5) . . . . ?
C19 C20 N3 C16 0.0(6) . . . . ?
C21 C18 C19 C20 -178.7(3) . . . . ?
C21 C22 C23 N4 -0.1(6) . . . . ?
C22 C21 C25 C24 -1.6(5) . . . . ?
C22 C23 N4 C24 -1.6(6) . . . . ?
C25 C21 C22 C23 1.7(5) . . . . ?
C25 C24 N4 C23 1.7(6) . . . . ?
N1 C6 C7 C8 2.4(5) . . . . ?
N2 C14 C15 C11 1.6(6) . . . . ?
N3 C16 C17 C18 1.1(6) . . . . ?
N4 C24 C25 C21 -0.1(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8239(12)
2 0.1761(12)

