# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_mrm_lr_s_1470_0m
_database_code_depnum_ccdc_archive 'CCDC 2502676'
loop_
_audit_author_name
_audit_author_address
'Lata Rana'
;SVNIT Surat
India
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H16 Mo N2 O8, H2 O'
_chemical_formula_sum            'C16 H18 Mo N2 O9'
_chemical_formula_weight         478.26
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3289(5)
_cell_length_b                   11.9065(4)
_cell_length_c                   12.6831(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.6990(10)
_cell_angle_gamma                90
_cell_volume                     1792.35(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.9305
_exptl_absorpt_correction_T_min  0.8311
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1107 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.8932.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.134
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35349
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.479
_diffrn_reflns_theta_min         2.423
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.877
_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           1.39
_diffrn_source_power             0.0695
_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                4518
_reflns_number_total             4784
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.089
_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)+(0.0345P)²+0.9482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.02
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 O9-H9A = O9-H9B
 0.85 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.65992(2) 0.25466(2) 0.51572(2) 0.01066(5) Uani 1 1 d . . . . .
O1 O 0.73513(8) 0.40352(8) 0.50831(8) 0.01435(18) Uani 1 1 d . . . . .
O2 O 0.53294(8) 0.16892(8) 0.53297(7) 0.01401(18) Uani 1 1 d . . . . .
O3 O 0.69275(8) 0.19259(8) 0.40725(8) 0.01595(19) Uani 1 1 d . . . . .
O4 O 0.75768(8) 0.20639(8) 0.62940(8) 0.0173(2) Uani 1 1 d . . . . .
O5 O 0.52269(8) 0.33943(8) 0.37623(8) 0.01520(19) Uani 1 1 d D . . . .
H5A H 0.5274(16) 0.3473(17) 0.3148(12) 0.023 Uiso 1 1 d D U . . .
H5B H 0.4774(16) 0.3884(16) 0.3853(17) 0.031(5) Uiso 1 1 d D . . . .
O6 O 0.94798(9) 0.88649(8) 0.52930(8) 0.0181(2) Uani 1 1 d D . . . .
H6 H 0.939(2) 0.9358(17) 0.5708(17) 0.044(6) Uiso 1 1 d D . . . .
O7 O 0.99049(9) 0.70656(9) 0.43114(9) 0.0205(2) Uani 1 1 d . . . . .
O8 O 0.78821(8) 0.89623(8) 0.63458(8) 0.01551(19) Uani 1 1 d . . . . .
N1 N 0.58108(9) 0.38371(9) 0.60054(8) 0.0115(2) Uani 1 1 d . . . . .
N2 N 0.62127(9) 0.49343(9) 0.59857(8) 0.0118(2) Uani 1 1 d . . . . .
C1 C 0.98879(12) 0.62783(13) 0.34561(11) 0.0188(3) Uani 1 1 d . . . . .
H1A H 0.914267 0.628384 0.292739 0.028 Uiso 1 1 calc R U . . .
H1B H 1.004919 0.552438 0.376925 0.028 Uiso 1 1 calc R U . . .
H1C H 1.046017 0.648701 0.308518 0.028 Uiso 1 1 calc R U . . .
C2 C 0.69249(11) 0.90974(12) 0.67713(11) 0.0154(2) Uani 1 1 d . . . . .
H2A H 0.624087 0.887129 0.621429 0.023 Uiso 1 1 calc R U . . .
H2B H 0.686117 0.988630 0.696669 0.023 Uiso 1 1 calc R U . . .
H2C H 0.701829 0.862701 0.742388 0.023 Uiso 1 1 calc R U . . .
C3 C 0.74314(11) 0.69662(11) 0.59825(10) 0.0128(2) Uani 1 1 d . . . . .
H3 H 0.688492 0.695949 0.638599 0.015 Uiso 1 1 calc R U . . .
C4 C 0.80273(11) 0.79406(11) 0.59128(10) 0.0128(2) Uani 1 1 d . . . . .
C5 C 0.88665(11) 0.79357(11) 0.53602(10) 0.0138(2) Uani 1 1 d . . . . .
C6 C 0.90747(11) 0.69608(12) 0.48355(10) 0.0144(2) Uani 1 1 d . . . . .
C7 C 0.84587(10) 0.59910(12) 0.48630(10) 0.0137(3) Uani 1 1 d . . . . .
H7 H 0.858654 0.533440 0.448825 0.016 Uiso 1 1 calc R U . . .
C8 C 0.76461(11) 0.59921(11) 0.54503(10) 0.0125(2) Uani 1 1 d . . . . .
C9 C 0.70319(10) 0.49448(11) 0.55101(10) 0.0120(2) Uani 1 1 d . . . . .
C10 C 0.50947(11) 0.36885(11) 0.65743(10) 0.0128(2) Uani 1 1 d . . . . .
H10 H 0.491895 0.431143 0.696622 0.015 Uiso 1 1 calc R U . . .
C11 C 0.45488(12) 0.26322(11) 0.66470(11) 0.0129(3) Uani 1 1 d . . . . .
C12 C 0.38114(14) 0.25747(11) 0.73224(12) 0.0159(3) Uani 1 1 d . . . . .
H12 H 0.373544 0.320755 0.775302 0.019 Uiso 1 1 calc R U . . .
C13 C 0.31971(12) 0.16146(12) 0.73693(11) 0.0190(3) Uani 1 1 d . . . . .
H13 H 0.270180 0.158559 0.782682 0.023 Uiso 1 1 calc R U . . .
C14 C 0.33141(12) 0.06873(12) 0.67351(11) 0.0173(3) Uani 1 1 d . . . . .
H14 H 0.288148 0.003042 0.675125 0.021 Uiso 1 1 calc R U . . .
C15 C 0.40534(11) 0.07104(11) 0.60809(11) 0.0149(2) Uani 1 1 d . . . . .
H15 H 0.413820 0.006580 0.566906 0.018 Uiso 1 1 calc R U . . .
C16 C 0.46723(11) 0.16820(11) 0.60288(10) 0.0124(2) Uani 1 1 d . . . . .
O9 O 0.96049(9) 1.07953(9) 0.65347(8) 0.0175(2) Uani 1 1 d D . . . .
H9A H 0.8985(14) 1.1078(18) 0.6495(17) 0.031(5) Uiso 1 1 d D . . . .
H9B H 0.992(2) 1.114(2) 0.6144(19) 0.052(7) Uiso 1 1 d 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 O1 2.0143(9) . ?
Mo1 O2 1.9302(9) . ?
Mo1 O3 1.7042(9) . ?
Mo1 O4 1.7092(10) . ?
Mo1 O5 2.3219(10) . ?
Mo1 N1 2.2425(11) . ?
O1 C9 1.3179(16) . ?
O2 C16 1.3533(15) . ?
O5 H5A 0.802(14) . ?
O5 H5B 0.837(15) . ?
O6 H6 0.817(16) . ?
O6 C5 1.3557(16) . ?
O7 C1 1.4296(17) . ?
O7 C6 1.3686(16) . ?
O8 C2 1.4334(16) . ?
O8 C4 1.3663(16) . ?
N1 N2 1.3998(15) . ?
N1 C10 1.2946(16) . ?
N2 C9 1.3091(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.3887(18) . ?
C3 C8 1.4028(18) . ?
C4 C5 1.3979(18) . ?
C5 C6 1.3960(19) . ?
C6 C7 1.3877(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.4008(17) . ?
C8 C9 1.4714(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.4411(18) . ?
C11 C12 1.409(2) . ?
C11 C16 1.4081(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.3888(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.3971(18) . ?
O9 H9A 0.824(15) . ?
O9 H9B 0.818(17) . ?

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
O1 Mo1 O5 80.31(4) . . ?
O1 Mo1 N1 71.60(4) . . ?
O2 Mo1 O1 150.27(4) . . ?
O2 Mo1 O5 82.54(4) . . ?
O2 Mo1 N1 80.67(4) . . ?
O3 Mo1 O1 97.53(4) . . ?
O3 Mo1 O2 103.84(4) . . ?
O3 Mo1 O4 105.54(5) . . ?
O3 Mo1 O5 81.76(4) . . ?
O3 Mo1 N1 155.91(4) . . ?
O4 Mo1 O1 96.13(4) . . ?
O4 Mo1 O2 97.76(4) . . ?
O4 Mo1 O5 172.32(4) . . ?
O4 Mo1 N1 97.12(4) . . ?
N1 Mo1 O5 75.32(4) . . ?
C9 O1 Mo1 120.75(8) . . ?
C16 O2 Mo1 136.49(8) . . ?
Mo1 O5 H5A 124.2(14) . . ?
Mo1 O5 H5B 125.1(14) . . ?
H5A O5 H5B 106(2) . . ?
C5 O6 H6 111.6(17) . . ?
C6 O7 C1 116.71(11) . . ?
C4 O8 C2 117.52(10) . . ?
N2 N1 Mo1 115.43(8) . . ?
C10 N1 Mo1 128.55(9) . . ?
C10 N1 N2 115.82(11) . . ?
C9 N2 N1 109.76(10) . . ?
O7 C1 H1A 109.5 . . ?
O7 C1 H1B 109.5 . . ?
O7 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O8 C2 H2A 109.5 . . ?
O8 C2 H2B 109.5 . . ?
O8 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C8 119.22(12) . . ?
C8 C3 H3 120.4 . . ?
O8 C4 C3 126.10(12) . . ?
O8 C4 C5 113.60(11) . . ?
C3 C4 C5 120.30(12) . . ?
O6 C5 C4 121.95(12) . . ?
O6 C5 C6 118.09(12) . . ?
C6 C5 C4 119.94(12) . . ?
O7 C6 C5 114.45(12) . . ?
O7 C6 C7 125.06(12) . . ?
C7 C6 C5 120.49(12) . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.19(12) . . ?
C8 C7 H7 120.4 . . ?
C3 C8 C9 120.61(11) . . ?
C7 C8 C3 120.78(12) . . ?
C7 C8 C9 118.60(12) . . ?
O1 C9 C8 117.39(11) . . ?
N2 C9 O1 122.35(12) . . ?
N2 C9 C8 120.25(11) . . ?
N1 C10 H10 118.1 . . ?
N1 C10 C11 123.76(12) . . ?
C11 C10 H10 118.1 . . ?
C12 C11 C10 118.07(12) . . ?
C16 C11 C10 122.88(12) . . ?
C16 C11 C12 118.96(12) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.18(13) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.09(13) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.01(13) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.99(12) . . ?
C16 C15 H15 120.0 . . ?
O2 C16 C11 122.27(12) . . ?
O2 C16 C15 117.89(11) . . ?
C15 C16 C11 119.75(12) . . ?
H9A O9 H9B 110(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
O5 H5A O9 0.802(14) 2.171(16) 2.8860(14) 148.6(18) 4_575 yes
O5 H5B N2 0.837(15) 1.906(16) 2.7422(15) 176(2) 3_666 yes
O6 H6 O9 0.817(16) 1.986(17) 2.7667(14) 160(2) . yes
O9 H9A O4 0.824(15) 2.054(16) 2.8659(14) 168(2) 1_565 yes
O9 H9B O6 0.818(17) 2.15(2) 2.8682(14) 147(2) 3_776 yes
O9 H9B O7 0.818(17) 2.24(2) 2.8904(15) 137(2) 3_776 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
Mo1 O1 C9 N2 -0.87(16) . . . . ?
Mo1 O1 C9 C8 178.25(8) . . . . ?
Mo1 O2 C16 C11 23.01(19) . . . . ?
Mo1 O2 C16 C15 -160.63(10) . . . . ?
Mo1 N1 N2 C9 -3.58(12) . . . . ?
Mo1 N1 C10 C11 -8.56(19) . . . . ?
O6 C5 C6 O7 0.60(18) . . . . ?
O6 C5 C6 C7 -178.95(11) . . . . ?
O7 C6 C7 C8 178.71(12) . . . . ?
O8 C4 C5 O6 1.24(18) . . . . ?
O8 C4 C5 C6 -177.26(12) . . . . ?
N1 N2 C9 O1 3.01(16) . . . . ?
N1 N2 C9 C8 -176.09(10) . . . . ?
N1 C10 C11 C12 178.09(13) . . . . ?
N1 C10 C11 C16 -5.6(2) . . . . ?
N2 N1 C10 C11 176.86(12) . . . . ?
C1 O7 C6 C5 -158.04(12) . . . . ?
C1 O7 C6 C7 21.50(19) . . . . ?
C2 O8 C4 C3 -9.87(19) . . . . ?
C2 O8 C4 C5 170.16(11) . . . . ?
C3 C4 C5 O6 -178.73(12) . . . . ?
C3 C4 C5 C6 2.76(19) . . . . ?
C3 C8 C9 O1 -173.52(11) . . . . ?
C3 C8 C9 N2 5.62(18) . . . . ?
C4 C3 C8 C7 0.67(19) . . . . ?
C4 C3 C8 C9 179.83(11) . . . . ?
C4 C5 C6 O7 179.16(12) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?
C5 C6 C7 C8 -1.79(19) . . . . ?
C6 C7 C8 C3 1.66(19) . . . . ?
C6 C7 C8 C9 -177.52(11) . . . . ?
C7 C8 C9 O1 5.66(17) . . . . ?
C7 C8 C9 N2 -175.20(11) . . . . ?
C8 C3 C4 O8 177.15(11) . . . . ?
C8 C3 C4 C5 -2.88(19) . . . . ?
C10 N1 N2 C9 171.73(11) . . . . ?
C10 C11 C12 C13 175.24(14) . . . . ?
C10 C11 C16 O2 1.0(2) . . . . ?
C10 C11 C16 C15 -175.33(13) . . . . ?
C11 C12 C13 C14 0.1(2) . . . . ?
C12 C11 C16 O2 177.29(13) . . . . ?
C12 C11 C16 C15 1.0(2) . . . . ?
C12 C13 C14 C15 1.4(2) . . . . ?
C13 C14 C15 C16 -1.7(2) . . . . ?
C14 C15 C16 O2 -176.02(12) . . . . ?
C14 C15 C16 C11 0.4(2) . . . . ?
C16 C11 C12 C13 -1.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mrm_lr_o_1471_0m
_database_code_depnum_ccdc_archive 'CCDC 2502677'
loop_
_audit_author_name
_audit_author_address
'Lata Rana'
;SVNIT Surat
India
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_audit_creation_date             2024-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 Mo N2 O9, 2(H2 O)'
_chemical_formula_sum            'C17 H22 Mo N2 O11'
_chemical_formula_weight         526.30
_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                   12.2318(9)
_cell_length_b                   6.9036(5)
_cell_length_c                   23.6607(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.445(2)
_cell_angle_gamma                90
_cell_volume                     1996.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4971
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      23.354
_cell_measurement_theta_min      2.345
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1176 before and 0.0782 after correction.
The Ratio of minimum to maximum transmission is 0.9096.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37445
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.666
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           1.39
_diffrn_source_power             0.0695
_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                2746
_reflns_number_total             3522
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.040
_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)+(0.0471P)²+2.5476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O9-H9B = O9-H9A
 0.85 with sigma of 0.02
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 O6-H6
 0.85 with sigma of 0.02
 O10-H10B = O10-H10A
 0.85 with sigma of 0.02
 H10B-H10A
 1.347 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C10(H10), C12(H12), C13(H13), C14(H14)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.29884(3) 0.78890(6) 0.55654(2) 0.01451(13) Uani 1 1 d . . . . .
O2 O 0.2107(2) 0.7512(4) 0.48922(12) 0.0171(7) Uani 1 1 d . . . . .
O1 O 0.4404(2) 0.7449(4) 0.60089(11) 0.0161(7) Uani 1 1 d . . . . .
O3 O 0.2155(2) 0.7334(4) 0.61041(12) 0.0195(7) Uani 1 1 d . . . . .
O4 O 0.3071(2) 1.0334(4) 0.55632(13) 0.0235(7) Uani 1 1 d . . . . .
O5 O 0.3145(2) 0.4596(4) 0.54985(12) 0.0173(7) Uani 1 1 d D . . . .
H5A H 0.311(4) 0.407(6) 0.5820(11) 0.026 Uiso 1 1 d D U . . .
H5B H 0.359(3) 0.411(6) 0.5280(16) 0.026 Uiso 1 1 d D U . . .
O6 O 0.8995(2) 0.5822(4) 0.71894(12) 0.0197(7) Uani 1 1 d D . . . .
H6 H 0.955(3) 0.637(6) 0.7082(19) 0.030 Uiso 1 1 d D U . . .
O7 O 0.7052(2) 0.5423(4) 0.75880(11) 0.0195(7) Uani 1 1 d . . . . .
O8 O 0.9313(2) 0.6685(4) 0.60958(11) 0.0175(7) Uani 1 1 d . . . . .
O11 O 0.0303(2) 0.7931(4) 0.42757(12) 0.0182(6) Uani 1 1 d . . . . .
N1 N 0.4329(3) 0.7579(4) 0.49592(14) 0.0125(8) Uani 1 1 d . . . . .
N2 N 0.5366(3) 0.7163(5) 0.51972(14) 0.0140(7) Uani 1 1 d . . . . .
C1 C 0.6038(4) 0.4663(8) 0.7766(2) 0.0338(13) Uani 1 1 d . . . . .
H1A H 0.578393 0.364603 0.750276 0.051 Uiso 1 1 calc R U . . .
H1B H 0.549359 0.570359 0.776944 0.051 Uiso 1 1 calc R U . . .
H1C H 0.614120 0.411843 0.814659 0.051 Uiso 1 1 calc R U . . .
C2 C 0.9488(3) 0.6982(7) 0.55044(16) 0.0193(10) Uani 1 1 d . . . . .
H2A H 0.908769 0.599569 0.528117 0.029 Uiso 1 1 calc R U . . .
H2B H 1.027112 0.688176 0.543774 0.029 Uiso 1 1 calc R U . . .
H2C H 0.922403 0.827165 0.539155 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7348(3) 0.6892(6) 0.58948(17) 0.0128(9) Uani 1 1 d . . . . .
H3 H 0.743568 0.719651 0.550779 0.015 Uiso 1 1 calc R U . . .
C4 C 0.8249(3) 0.6580(6) 0.62543(17) 0.0142(9) Uani 1 1 d . . . . .
C5 C 0.8131(3) 0.6141(6) 0.68238(17) 0.0147(9) Uani 1 1 d . . . . .
C6 C 0.7080(3) 0.5939(6) 0.70225(16) 0.0151(9) Uani 1 1 d . . . . .
C7 C 0.6174(3) 0.6266(6) 0.66743(17) 0.0143(9) Uani 1 1 d . . . . .
H7 H 0.546286 0.615979 0.681759 0.017 Uiso 1 1 calc R U . . .
C8 C 0.6301(3) 0.6753(6) 0.61100(17) 0.0136(9) Uani 1 1 d . . . . .
C9 C 0.5329(3) 0.7144(6) 0.57505(17) 0.0131(8) Uani 1 1 d . . . . .
C10 C 0.4251(3) 0.7854(6) 0.44187(17) 0.0150(9) Uani 1 1 d . . . . .
H10 H 0.490440 0.781816 0.421574 0.018 Uiso 1 1 calc R U . . .
C11 C 0.3237(3) 0.8210(6) 0.41043(17) 0.0139(9) Uani 1 1 d . . . . .
C12 C 0.3273(3) 0.8694(6) 0.35295(17) 0.0159(9) Uani 1 1 d . . . . .
H12 H 0.396209 0.883313 0.336345 0.019 Uiso 1 1 calc R U . . .
C13 C 0.2329(3) 0.8971(6) 0.32015(17) 0.0167(9) Uani 1 1 d . . . . .
H13 H 0.236863 0.933213 0.281545 0.020 Uiso 1 1 calc R U . . .
C14 C 0.1314(3) 0.8718(6) 0.34388(17) 0.0178(9) Uani 1 1 d . . . . .
H14 H 0.066119 0.889085 0.321202 0.021 Uiso 1 1 calc R U . . .
C15 C 0.1252(3) 0.8217(6) 0.40028(18) 0.0151(9) Uani 1 1 d . . . . .
C16 C 0.2213(3) 0.8010(6) 0.43445(17) 0.0152(9) Uani 1 1 d . . . . .
C17 C -0.0691(3) 0.7840(7) 0.39363(19) 0.0241(10) Uani 1 1 d . . . . .
H17A H -0.062260 0.685420 0.364183 0.036 Uiso 1 1 calc R U . . .
H17B H -0.083432 0.910317 0.375933 0.036 Uiso 1 1 calc R U . . .
H17C H -0.129743 0.750005 0.417511 0.036 Uiso 1 1 calc R U . . .
O9 O 0.0925(3) 0.7409(5) 0.70786(13) 0.0241(8) Uani 1 1 d D . . . .
H9A H 0.121(4) 0.758(7) 0.6778(13) 0.036 Uiso 1 1 d D U . . .
H9B H 0.103(4) 0.837(5) 0.7284(18) 0.036 Uiso 1 1 d D U . . .
O10 O 0.3112(3) 0.3787(6) 0.66654(15) 0.0422(9) Uani 1 1 d D . . . .
H10A H 0.286(4) 0.286(5) 0.687(2) 0.063 Uiso 1 1 d D U . . .
H10B H 0.265(4) 0.470(5) 0.670(2) 0.063 Uiso 1 1 d D 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 O2 1.903(3) . ?
Mo1 O1 2.010(3) . ?
Mo1 O3 1.710(3) . ?
Mo1 O4 1.691(3) . ?
Mo1 O5 2.287(3) . ?
Mo1 N1 2.235(3) . ?
O2 C16 1.352(5) . ?
O1 C9 1.325(4) . ?
O5 H5A 0.847(19) . ?
O5 H5B 0.840(19) . ?
O6 H6 0.829(19) . ?
O6 C5 1.355(5) . ?
O7 C1 1.426(5) . ?
O7 C6 1.386(5) . ?
O8 C2 1.439(5) . ?
O8 C4 1.372(4) . ?
O11 C15 1.366(5) . ?
O11 C17 1.430(5) . ?
N1 N2 1.396(4) . ?
N1 C10 1.292(5) . ?
N2 C9 1.312(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.380(5) . ?
C3 C8 1.401(5) . ?
C4 C5 1.395(5) . ?
C5 C6 1.395(5) . ?
C6 C7 1.371(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(5) . ?
C8 C9 1.457(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.440(6) . ?
C11 C12 1.403(6) . ?
C11 C16 1.404(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(6) . ?
C15 C16 1.405(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O9 H9A 0.82(2) . ?
O9 H9B 0.83(2) . ?
O10 H10A 0.871(19) . ?
O10 H10B 0.852(19) . ?

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
O2 Mo1 O1 149.46(11) . . ?
O2 Mo1 O5 81.51(11) . . ?
O2 Mo1 N1 81.64(12) . . ?
O1 Mo1 O5 79.23(11) . . ?
O1 Mo1 N1 71.38(11) . . ?
O3 Mo1 O2 105.01(12) . . ?
O3 Mo1 O1 96.03(12) . . ?
O3 Mo1 O5 83.28(12) . . ?
O3 Mo1 N1 159.16(13) . . ?
O4 Mo1 O2 99.54(13) . . ?
O4 Mo1 O1 95.86(13) . . ?
O4 Mo1 O3 105.30(14) . . ?
O4 Mo1 O5 170.63(12) . . ?
O4 Mo1 N1 92.75(12) . . ?
N1 Mo1 O5 78.14(10) . . ?
C16 O2 Mo1 133.9(3) . . ?
C9 O1 Mo1 121.1(2) . . ?
Mo1 O5 H5A 111(3) . . ?
Mo1 O5 H5B 120(3) . . ?
H5A O5 H5B 116(4) . . ?
C5 O6 H6 111(3) . . ?
C6 O7 C1 115.9(3) . . ?
C4 O8 C2 117.1(3) . . ?
C15 O11 C17 117.4(3) . . ?
N2 N1 Mo1 116.1(2) . . ?
C10 N1 Mo1 126.6(3) . . ?
C10 N1 N2 117.2(3) . . ?
C9 N2 N1 109.6(3) . . ?
O7 C1 H1A 109.5 . . ?
O7 C1 H1B 109.5 . . ?
O7 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O8 C2 H2A 109.5 . . ?
O8 C2 H2B 109.5 . . ?
O8 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C8 118.9(4) . . ?
C8 C3 H3 120.5 . . ?
O8 C4 C3 124.4(4) . . ?
O8 C4 C5 114.5(3) . . ?
C3 C4 C5 121.1(4) . . ?
O6 C5 C4 122.8(3) . . ?
O6 C5 C6 118.3(4) . . ?
C4 C5 C6 118.8(4) . . ?
O7 C6 C5 114.3(3) . . ?
C7 C6 O7 124.8(3) . . ?
C7 C6 C5 120.9(4) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C9 120.7(4) . . ?
C7 C8 C3 120.4(4) . . ?
C7 C8 C9 118.9(3) . . ?
O1 C9 C8 116.8(3) . . ?
N2 C9 O1 121.7(4) . . ?
N2 C9 C8 121.5(3) . . ?
N1 C10 H10 117.9 . . ?
N1 C10 C11 124.2(4) . . ?
C11 C10 H10 117.9 . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 C16 118.8(4) . . ?
C16 C11 C10 122.5(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(4) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
O11 C15 C14 125.0(4) . . ?
O11 C15 C16 114.8(4) . . ?
C14 C15 C16 120.1(4) . . ?
O2 C16 C11 122.4(4) . . ?
O2 C16 C15 117.8(3) . . ?
C11 C16 C15 119.7(4) . . ?
O11 C17 H17A 109.5 . . ?
O11 C17 H17B 109.5 . . ?
O11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H9A O9 H9B 109(5) . . ?
H10A O10 H10B 104(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
O5 H5A O10 0.847(19) 2.01(2) 2.819(5) 160(4) . yes
O5 H5B N2 0.840(19) 1.95(2) 2.785(4) 177(5) 3_666 yes
O6 H6 O9 0.829(19) 1.83(2) 2.626(4) 162(5) 1_655 yes
O9 H9A O3 0.82(2) 2.01(2) 2.807(4) 164(5) . 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
Mo1 O2 C16 C11 29.4(6) . . . . ?
Mo1 O2 C16 C15 -154.4(3) . . . . ?
Mo1 O1 C9 N2 1.7(5) . . . . ?
Mo1 O1 C9 C8 -177.3(3) . . . . ?
Mo1 N1 N2 C9 -3.3(4) . . . . ?
Mo1 N1 C10 C11 -7.1(6) . . . . ?
O6 C5 C6 O7 0.1(5) . . . . ?
O6 C5 C6 C7 179.2(4) . . . . ?
O7 C6 C7 C8 -179.2(4) . . . . ?
O8 C4 C5 O6 -0.7(6) . . . . ?
O8 C4 C5 C6 -178.0(4) . . . . ?
O11 C15 C16 O2 1.6(5) . . . . ?
O11 C15 C16 C11 177.9(4) . . . . ?
N1 N2 C9 O1 1.3(5) . . . . ?
N1 N2 C9 C8 -179.8(3) . . . . ?
N1 C10 C11 C12 173.2(4) . . . . ?
N1 C10 C11 C16 -9.7(6) . . . . ?
N2 N1 C10 C11 177.1(4) . . . . ?
C1 O7 C6 C5 -162.5(4) . . . . ?
C1 O7 C6 C7 18.4(6) . . . . ?
C2 O8 C4 C3 -5.4(6) . . . . ?
C2 O8 C4 C5 175.2(4) . . . . ?
C3 C4 C5 O6 179.9(4) . . . . ?
C3 C4 C5 C6 2.7(6) . . . . ?
C3 C8 C9 O1 -163.9(4) . . . . ?
C3 C8 C9 N2 17.0(6) . . . . ?
C4 C3 C8 C7 -1.4(6) . . . . ?
C4 C3 C8 C9 177.7(4) . . . . ?
C4 C5 C6 O7 177.4(4) . . . . ?
C4 C5 C6 C7 -3.4(6) . . . . ?
C5 C6 C7 C8 1.8(6) . . . . ?
C6 C7 C8 C3 0.7(6) . . . . ?
C6 C7 C8 C9 -178.4(4) . . . . ?
C7 C8 C9 O1 15.2(5) . . . . ?
C7 C8 C9 N2 -163.9(4) . . . . ?
C8 C3 C4 O8 -179.6(4) . . . . ?
C8 C3 C4 C5 -0.3(6) . . . . ?
C10 N1 N2 C9 172.9(4) . . . . ?
C10 C11 C12 C13 177.2(4) . . . . ?
C10 C11 C16 O2 1.6(6) . . . . ?
C10 C11 C16 C15 -174.6(4) . . . . ?
C11 C12 C13 C14 -1.7(6) . . . . ?
C12 C11 C16 O2 178.7(4) . . . . ?
C12 C11 C16 C15 2.6(6) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C13 C14 C15 O11 -179.8(4) . . . . ?
C13 C14 C15 C16 1.7(6) . . . . ?
C14 C15 C16 O2 -179.8(4) . . . . ?
C14 C15 C16 C11 -3.5(6) . . . . ?
C16 C11 C12 C13 -0.1(6) . . . . ?
C17 O11 C15 C14 10.4(6) . . . . ?
C17 O11 C15 C16 -171.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
